diff --git a/UltraFlow/commons/__init__.py b/UltraFlow/commons/__init__.py new file mode 100644 index 0000000000000000000000000000000000000000..6398b819feabbc3ce79a3addb15e685563b18178 --- /dev/null +++ b/UltraFlow/commons/__init__.py @@ -0,0 +1,7 @@ +from .utils import * +from .torch_prepare import * +from .process_mols import * +from .metrics import * +from .geomop import * +from .visualize import * +from .dock_utils import * \ No newline at end of file diff --git a/UltraFlow/commons/dock_utils.py b/UltraFlow/commons/dock_utils.py new file mode 100644 index 0000000000000000000000000000000000000000..e162a69f4df0942230e5739d17fa73d91619cb60 --- /dev/null +++ b/UltraFlow/commons/dock_utils.py @@ -0,0 +1,355 @@ +import os +from collections import defaultdict +import numpy as np +import torch +from openbabel import pybel +from statistics import stdev +from time import time +from .utils import pmap_multi +import pandas as pd +from tqdm import tqdm + +MGLTols_PYTHON = '/apdcephfs/private_jiaxianyan/dock/mgltools_x86_64Linux2_1.5.7/bin/python2.7' +Prepare_Ligand = '/apdcephfs/private_jiaxianyan/dock/mgltools_x86_64Linux2_1.5.7/MGLToolsPckgs/AutoDockTools/Utilities24/prepare_ligand4.py' +Prepare_Receptor = '/apdcephfs/private_jiaxianyan/dock/mgltools_x86_64Linux2_1.5.7/MGLToolsPckgs/AutoDockTools/Utilities24/prepare_receptor4.py' +SMINA = '/apdcephfs/private_jiaxianyan/dock/smina' + +def read_matric(matric_file_path): + with open(matric_file_path) as f: + lines = f.read().strip().split('\n') + rmsd, centroid = float(lines[0].split(':')[1]), float(lines[1].split(':')[1]) + return rmsd, centroid + +def mol2_add_atom_index_to_atom_name(mol2_file_path): + MOL_list = [x for x in open(mol2_file_path, 'r')] + idx = [i for i, x in enumerate(MOL_list) if x.startswith('@')] + block = MOL_list[idx[1] + 1:idx[2]] + block = [x.split() for x in block] + + block_new = [] + atom_count = defaultdict(int) + for i in block: + at = i[5].strip().split('.')[0] + if 'H' not in at: + atom_count[at] += 1 + count = atom_count[at] + at_new = at + str(count) + at_new = at_new.rjust(4) + block_new.append([i[0], at_new] + i[2:]) + else: + block_new.append(i) + + block_new = ['\t'.join(x) + '\n' for x in block_new] + MOL_list_new = MOL_list[:idx[1] + 1] + block_new + MOL_list[idx[2]:] + with open(mol2_file_path, 'w') as f: + for line in MOL_list_new: + f.write(line) + return + +def prepare_dock_file(pdb_name, config): + visualize_dir = os.path.join(config.train.save_path, 'visualize_dir') + post_align_sdf = os.path.join(visualize_dir, f'{pdb_name}_post_align_{config.train.align_method}.sdf') + post_align_mol2 = os.path.join(visualize_dir, f'{pdb_name}_post_align_{config.train.align_method}.mol2') + post_align_pdbqt = os.path.join(visualize_dir, f'{pdb_name}_post_align_{config.train.align_method}.pdbqt') + + # mgltools preprocess + cmd = f'cd {visualize_dir}' + cmd += f' && obabel -i sdf {post_align_sdf} -o mol2 -O {post_align_mol2}' + + if not os.path.exists(post_align_mol2): + os.system(cmd) + mol2_add_atom_index_to_atom_name(post_align_mol2) + + cmd = f'cd {visualize_dir}' + cmd += f' && {MGLTols_PYTHON} {Prepare_Ligand} -l {post_align_mol2}' + + if not os.path.exists(post_align_pdbqt): + os.system(cmd) + # cmd = f'obabel -i mol2 {post_align_mol2} -o pdbqt -O {post_align_pdbqt}' + # os.system(cmd) + + return + +def get_mol2_atom_name(mol2_file_path): + MOL_list = [x for x in open(mol2_file_path, 'r')] + idx = [i for i, x in enumerate(MOL_list) if x.startswith('@')] + block = MOL_list[idx[1] + 1:idx[2]] + block = [x.split() for x in block] + + atom_names = [] + + for i in block: + at = i[1].strip() + atom_names.append(at) + return atom_names + +def align_dock_name_and_target_name(dock_lig_atom_names, target_lig_atom_names): + dock_lig_atom_index_in_target_lig = [] + target_atom_name_dict = {} + for index, atom_name in enumerate(target_lig_atom_names): + try: + assert atom_name not in target_atom_name_dict.keys() + except: + raise ValueError(atom_name,'has appeared before') + target_atom_name_dict[atom_name] = index + + dock_lig_atom_name_appears_dict = defaultdict(int) + for atom_name in dock_lig_atom_names: + try: + assert atom_name not in dock_lig_atom_name_appears_dict.keys() + except: + raise ValueError(atom_name,'has appeared before') + dock_lig_atom_name_appears_dict[atom_name] += 1 + try: + dock_lig_atom_index_in_target_lig.append(target_atom_name_dict[atom_name]) + except: + dock_lig_atom_index_in_target_lig.append(target_atom_name_dict[atom_name+'1']) + + return dock_lig_atom_index_in_target_lig + +def smina_dock_result_rmsd(pdb_name, config): + # target path + target_lig_mol2 = os.path.join(config.train.save_path, 'visualize_dir', f'{pdb_name}_ligand.mol2') + + # get target coords + target_m_lig = next(pybel.readfile('mol2', target_lig_mol2)) + target_lig_coords = [atom.coords for atom in target_m_lig if atom.atomicnum > 1] + target_lig_coords = np.array(target_lig_coords, dtype=np.float32) # np.array, [n, 3] + target_lig_center = target_lig_coords.mean(axis=0) # np.array, [3] + + # get target atom names + visualize_dir = os.path.join(config.train.save_path, 'visualize_dir') + lig_init_mol2 = os.path.join(visualize_dir, f'{pdb_name}_post_align_{config.train.align_method}.mol2') + target_atom_name_reference_lig = next(pybel.readfile('mol2', lig_init_mol2)) + target_lig_atom_names = get_mol2_atom_name(lig_init_mol2) + target_lig_atom_names_no_h = [atom_name for atom, atom_name in zip(target_atom_name_reference_lig, target_lig_atom_names) if atom.atomicnum > 1] + + # get init coords + coords_before_minimized = [atom.coords for atom in target_atom_name_reference_lig if atom.atomicnum > 1] + coords_before_minimized = np.array(coords_before_minimized, dtype=np.float32) # np.array, [n, 3] + + # get smina minimized coords + dock_lig_mol2_path = os.path.join(config.train.save_path, 'visualize_dir', f'{pdb_name}_post_align_{config.train.align_method}_docked.mol2') + dock_m_lig = next(pybel.readfile('mol2', dock_lig_mol2_path)) + dock_lig_coords = [atom.coords for atom in dock_m_lig if atom.atomicnum > 1] + dock_lig_coords = np.array(dock_lig_coords, dtype=np.float32) # np.array, [n, 3] + dock_lig_center = dock_lig_coords.mean(axis=0) # np.array, [3] + + # get atom names + dock_lig_atom_names = get_mol2_atom_name(dock_lig_mol2_path) + dock_lig_atom_names_no_h = [atom_name for atom, atom_name in zip(dock_m_lig, dock_lig_atom_names) if atom.atomicnum > 1] + dock_lig_atom_index_in_target_lig = align_dock_name_and_target_name(dock_lig_atom_names_no_h, target_lig_atom_names_no_h) + + dock_lig_coords_target_align = np.zeros([len(dock_lig_atom_index_in_target_lig),3], dtype=np.float32) + for atom_coords, atom_index_in_target_lig in zip(dock_lig_coords, dock_lig_atom_index_in_target_lig): + dock_lig_coords_target_align[atom_index_in_target_lig] = atom_coords + + # rmsd + error_lig_coords = dock_lig_coords_target_align - target_lig_coords + rmsd = np.sqrt((error_lig_coords ** 2).sum(axis=1, keepdims=True).mean(axis=0)) + + # centroid + error_center_coords = dock_lig_center - target_lig_center + centorid_d = np.sqrt( (error_center_coords ** 2).sum() ) + + # get rmsd after minimized + error_lig_coords_after_minimized = dock_lig_coords_target_align - coords_before_minimized + rmsd_after_minimized = np.sqrt((error_lig_coords_after_minimized ** 2).sum(axis=1, keepdims=True).mean(axis=0)) + + return float(rmsd), float(centorid_d), float(rmsd_after_minimized) + +def get_matric_dict(rmsds, centroids): + rmsd_mean = sum(rmsds)/len(rmsds) + centroid_mean = sum(centroids) / len(centroids) + rmsd_std = stdev(rmsds) + centroid_std = stdev(centroids) + + # rmsd < 2 + count = torch.tensor(rmsds) < 2.0 + rmsd_less_than_2 = 100 * count.sum().item() / len(count) + + # rmsd < 2 + count = torch.tensor(rmsds) < 5.0 + rmsd_less_than_5 = 100 * count.sum().item() / len(count) + + # centorid < 2 + count = torch.tensor(centroids) < 2.0 + centroid_less_than_2 = 100 * count.sum().item() / len(count) + + # centorid < 5 + count = torch.tensor(centroids) < 5.0 + centroid_less_than_5 = 100 * count.sum().item() / len(count) + + metrics_dict = {'rmsd mean': rmsd_mean, 'rmsd std': rmsd_std, 'centroid mean': centroid_mean, 'centroid std': centroid_std, + 'rmsd less than 2': rmsd_less_than_2, 'rmsd less than 5':rmsd_less_than_5, + 'centroid less than 2': centroid_less_than_2, 'centroid less than 5': centroid_less_than_5} + return metrics_dict + +def run_smina_dock(pdb_name ,config): + + r_pdbqt = os.path.join(config.test_set.dataset_path, pdb_name, f'{pdb_name}_protein_processed.pdbqt') + l_pdbqt = os.path.join(config.train.save_path, 'visualize_dir', f'{pdb_name}_post_align_{config.train.align_method}.pdbqt') + out_mol2 = os.path.join(config.train.save_path, 'visualize_dir', f'{pdb_name}_post_align_{config.train.align_method}_docked.mol2') + log_file = os.path.join(config.train.save_path, 'visualize_dir', f'{pdb_name}_post_align_{config.train.align_method}_docked.log') + cmd = f'{SMINA}' \ + f' --receptor {r_pdbqt}' \ + f' --ligand {l_pdbqt}' \ + f' --out {out_mol2}' \ + f' --log {log_file}' \ + f' --minimize' + os.system(cmd) + + return + +def run_score_only(ligand_file, protein_file, out_log_file): + cmd = f'{SMINA}' \ + f' --receptor {protein_file}' \ + f' --ligand {ligand_file}' \ + f' --score_only' \ + f' > {out_log_file}' + os.system(cmd) + + with open(out_log_file, 'r') as f: + lines = f.read().strip().split('\n') + affinity_score = float(lines[21].split()[1]) + + return affinity_score + +def run_smina_score_after_predict(config): + pdb_name_list = config.test_set.names + smina_score_list = [] + for pdb_name in tqdm(pdb_name_list): + ligand_file = os.path.join(config.train.save_path, 'visualize_dir', f'{pdb_name}_pred.sdf') + protein_file = os.path.join(config.test_set.dataset_path, pdb_name, f'{pdb_name}_protein_processed.pdbqt') + out_log_file = os.path.join(config.train.save_path, 'visualize_dir', f'{pdb_name}_pred_smina_score.out') + smina_score = run_score_only(ligand_file, protein_file, out_log_file) + smina_score_list.append(smina_score) + + result_d = {'pdb_name':pdb_name_list, 'smina_score':smina_score_list} + pd.DataFrame(result_d).to_csv(os.path.join(config.train.save_path, 'visualize_dir', 'pred_smina_score.csv')) + return + +def run_smina_minimize_after_predict(config): + minimize_time = 0 + + pdb_name_list = config.test_set.names + + # pmap_multi(prepare_dock_file, zip(pdb_name_list, [config] * len(pdb_name_list)), + # n_jobs=8, desc='mgltools preparing ...') + + rmsds_post_dock, centroids_post_dock = [], [] + rmsds_post, centroids_post = [], [] + rmsds, centroids = [], [] + + rmsds_after_minimized = {'pdb_name':[], 'rmsd':[]} + + valid_pdb_name = [] + error_list = [] + # for pdb_name in tqdm(pdb_name_list): + # try: + # minimize_begin_time = time() + # run_smina_dock(pdb_name, config) + # minimize_time += time() - minimize_begin_time + # rmsd_post_dock, centroid_post_dock, rmsd_after_minimized = smina_dock_result_rmsd(pdb_name, config) + # rmsds_post_dock.append(rmsd_post_dock) + # centroids_post_dock.append(centroid_post_dock) + # + # rmsds_after_minimized['pdb_name'].append(pdb_name) + # rmsds_after_minimized['rmsd'].append(rmsd_after_minimized) + # print(f'{pdb_name} smina minimized, rmsd: {rmsd_post_dock}, centroid: {centroid_post_dock}') + # + # text_matics = 'rmsd:{}\ncentroid_d:{}\n'.format(rmsd_post_dock, centroid_post_dock) + # post_dock_matric_path = os.path.join(config.train.save_path, 'visualize_dir', f'{pdb_name}_matrics_post_{config.train.align_method}_dock.txt') + # with open(post_dock_matric_path, 'w') as f: + # f.write(text_matics) + # + # # read matrics + # post_matric_path = os.path.join(config.train.save_path, 'visualize_dir', + # f'{pdb_name}_matrics_post_{config.train.align_method}.txt') + # + # matric_path = os.path.join(config.train.save_path, 'visualize_dir', + # f'{pdb_name}_matrics.txt') + # rmsd_post, centroid_post = read_matric(post_matric_path) + # rmsds_post.append(rmsd_post) + # centroids_post.append(centroid_post) + # + # rmsd, centroid = read_matric(matric_path) + # rmsds.append(rmsd) + # centroids.append(centroid) + # valid_pdb_name.append(pdb_name) + # + # except: + # print(f'{pdb_name} dock error!') + # error_list.append(pdb_name) + # + dock_score_analysis(pdb_name_list, config) + + pd.DataFrame(rmsds_after_minimized).to_csv(os.path.join(config.train.save_path, 'visualize_dir', f'rmsd_after_smina_minimzed.csv')) + + matric_dict_post_dock = get_matric_dict(rmsds_post_dock, centroids_post_dock) + matric_dict_post = get_matric_dict(rmsds_post, centroids_post) + matric_dict = get_matric_dict(rmsds, centroids) + + matric_dict_post_dock_d = {'pdb_name': valid_pdb_name, 'rmsd': rmsds_post_dock, 'centroid': centroids_post_dock} + pd.DataFrame(matric_dict_post_dock_d).to_csv( + os.path.join(config.train.save_path, 'visualize_dir', 'matric_distribution_after_minimized.csv')) + + matric_str = '' + for key in matric_dict_post_dock.keys(): + if key.endswith('mean') or key.endswith('std'): + matric_str += '| post dock {}: {:.4f} '.format(key, matric_dict_post_dock[key]) + else: + matric_str += '| post dock {}: {:.4f}% '.format(key, matric_dict_post_dock[key]) + + for key in matric_dict_post.keys(): + if key.endswith('mean') or key.endswith('std'): + matric_str += '| post {}: {:.4f} '.format(key, matric_dict_post[key]) + else: + matric_str += '| post {}: {:.4f}% '.format(key, matric_dict_post[key]) + + for key in matric_dict.keys(): + if key.endswith('mean') or key.endswith('std'): + matric_str += '| {}: {:.4f} '.format(key, matric_dict[key]) + else: + matric_str += '| {}: {:.4f}% '.format(key, matric_dict[key]) + + print(f'smina minimize results ========================') + print(matric_str) + print(f'pdb name error list ==========================') + print('\t'.join(error_list)) + print(f'smina minimize time: {minimize_time}') + + return + +def get_dock_score(log_path): + with open(log_path, 'r') as f: + lines = f.read().strip().split('\n') + + affinity_score = float(lines[20].split()[1]) + + return affinity_score + +def dock_score_analysis(pdb_name_list, config): + dock_score_d = {'name':[], 'score':[]} + error_num = 0 + for pdb_name in tqdm(pdb_name_list): + log_path = os.path.join(config.train.save_path, 'visualize_dir', f'{pdb_name}_post_align_{config.train.align_method}_docked.log') + try: + affinity_score = get_dock_score(log_path) + except: + affinity_score = None + dock_score_d['name'].append(pdb_name) + dock_score_d['score'].append(affinity_score) + print('error num,', error_num) + pd.DataFrame(dock_score_d).to_csv(os.path.join(config.train.save_path, 'visualize_dir', f'post_align_{config.train.align_method}_smina_minimize_score.csv')) + + +def structure2score(score_type): + try: + assert score_type in ['vina', 'smina', 'rfscore', 'ign', 'nnscore'] + except: + raise ValueError(f'{score_type} if not supported scoring function type') + + + + return \ No newline at end of file diff --git a/UltraFlow/commons/geomop.py b/UltraFlow/commons/geomop.py new file mode 100644 index 0000000000000000000000000000000000000000..7210ac598a1373c04f901043bb211cb5e6c8fc89 --- /dev/null +++ b/UltraFlow/commons/geomop.py @@ -0,0 +1,529 @@ +import torch +import rdkit.Chem as Chem +import numpy as np +import copy +from rdkit.Chem import AllChem +from rdkit.Chem import rdMolTransforms +from rdkit.Geometry import Point3D +from scipy.optimize import differential_evolution +from .process_mols import read_rdmol +import os +import math +from openbabel import pybel +from tqdm import tqdm + +def get_d_from_pos(pos, edge_index): + return (pos[edge_index[0]] - pos[edge_index[1]]).norm(dim=-1) # (num_edge) + +def kabsch(coords_A, coords_B, debug=True, device=None): + # rotate and translate coords_A to coords_B pos + coords_A_mean = coords_A.mean(dim=0, keepdim=True) # (1,3) + coords_B_mean = coords_B.mean(dim=0, keepdim=True) # (1,3) + + # A = (coords_A - coords_A_mean).transpose(0, 1) @ (coords_B - coords_B_mean) + A = (coords_A).transpose(0, 1) @ (coords_B ) + if torch.isnan(A).any(): + print('A Nan encountered') + assert not torch.isnan(A).any() + + if torch.isinf(A).any(): + print('inf encountered') + assert not torch.isinf(A).any() + + U, S, Vt = torch.linalg.svd(A) + num_it = 0 + while torch.min(S) < 1e-3 or torch.min( + torch.abs((S ** 2).view(1, 3) - (S ** 2).view(3, 1) + torch.eye(3).to(device))) < 1e-2: + if debug: print('S inside loop ', num_it, ' is ', S, ' and A = ', A) + A = A + torch.rand(3, 3).to(device) * torch.eye(3).to(device) + U, S, Vt = torch.linalg.svd(A) + num_it += 1 + if num_it > 10: raise Exception('SVD was consitantly unstable') + + corr_mat = torch.diag(torch.tensor([1, 1, torch.sign(torch.det(A))], device=device)) + rotation = (U @ corr_mat) @ Vt + + translation = coords_B_mean - torch.t(rotation @ coords_A_mean.t()) # (1,3) + + # new_coords = (rotation @ coords_A.t()).t() + translation + + return rotation, translation + +def rigid_transform_Kabsch_3D(A, B): + assert A.shape[1] == B.shape[1] + num_rows, num_cols = A.shape + if num_rows != 3: + raise Exception(f"matrix A is not 3xN, it is {num_rows}x{num_cols}") + num_rows, num_cols = B.shape + if num_rows != 3: + raise Exception(f"matrix B is not 3xN, it is {num_rows}x{num_cols}") + + + # find mean column wise: 3 x 1 + centroid_A = np.mean(A, axis=1, keepdims=True) + centroid_B = np.mean(B, axis=1, keepdims=True) + + # subtract mean + Am = A - centroid_A + Bm = B - centroid_B + + H = Am @ Bm.T + + # find rotation + U, S, Vt = np.linalg.svd(H) + + R = Vt.T @ U.T + + # special reflection case + if np.linalg.det(R) < 0: + # print("det(R) < R, reflection detected!, correcting for it ...") + SS = np.diag([1.,1.,-1.]) + R = (Vt.T @ SS) @ U.T + assert math.fabs(np.linalg.det(R) - 1) < 1e-5 + + t = -R @ centroid_A + centroid_B + return R, t + +def align_molecule_a_according_molecule_b(molecule_a_path, molecule_b_path, device=None, save=False, kabsch_no_h=True): + m_a = Chem.MolFromMol2File(molecule_a_path, sanitize=False, removeHs=False) + m_b = Chem.MolFromMol2File(molecule_b_path, sanitize=False, removeHs=False) + pos_a = torch.tensor(m_a.GetConformer().GetPositions()) + pos_b = torch.tensor(m_b.GetConformer().GetPositions()) + m_a_no_h = Chem.RemoveHs(m_a) + m_b_no_h = Chem.RemoveHs(m_b) + pos_a_no_h = torch.tensor(m_a_no_h.GetConformer().GetPositions()) + pos_b_no_h = torch.tensor(m_b_no_h.GetConformer().GetPositions()) + + if kabsch_no_h: + rotation, translation = kabsch(pos_a_no_h, pos_b_no_h, device=device) + else: + rotation, translation = kabsch(pos_a, pos_b, device=device) + pos_a_new = (rotation @ pos_a.t()).t() + translation + # print(np.sqrt(np.sum((pos_a.numpy() - pos_b.numpy()) ** 2,axis=1).mean())) + # print(np.sqrt(np.sum((pos_a_new.numpy() - pos_b.numpy()) ** 2, axis=1).mean())) + + return pos_a_new, rotation, translation + +def get_principle_axes(xyz,scale_factor=20,pdb_name=None): + #create coordinates array + coord = np.array(xyz, float) + # compute geometric center + center = np.mean(coord, 0) + # print("Coordinates of the geometric center:\n", center) + # center with geometric center + coord = coord - center + # compute principal axis matrix + inertia = np.dot(coord.transpose(), coord) + e_values, e_vectors = np.linalg.eig(inertia) + #-------------------------------------------------------------------------- + # order eigen values (and eigen vectors) + # + # axis1 is the principal axis with the biggest eigen value (eval1) + # axis2 is the principal axis with the second biggest eigen value (eval2) + # axis3 is the principal axis with the smallest eigen value (eval3) + #-------------------------------------------------------------------------- + order = np.argsort(e_values) + eval3, eval2, eval1 = e_values[order] + axis3, axis2, axis1 = e_vectors[:, order].transpose() + + return np.array([axis1, axis2, axis3]), center + +def get_rotation_and_translation(xyz): + protein_principle_axes_system, system_center = get_principle_axes(xyz) + rotation = protein_principle_axes_system.T + translation = -system_center + return rotation, translation + +def canonical_protein_ligand_orientation(lig_coords, prot_coords): + rotation, translation = get_rotation_and_translation(prot_coords) + lig_canoical_truth_coords = (lig_coords + translation) @ rotation + prot_canonical_truth_coords = (prot_coords + translation) @ rotation + rotation_lig, translation_lig = get_rotation_and_translation(lig_coords) + lig_canonical_init_coords = (lig_coords + translation_lig) @ rotation_lig + + return lig_coords, lig_canoical_truth_coords, lig_canonical_init_coords, \ + prot_coords, prot_canonical_truth_coords,\ + rotation, translation + +def canonical_single_molecule_orientation(m_coords): + rotation, translation = get_rotation_and_translation(m_coords) + canonical_init_coords = (m_coords + translation) @ rotation + return canonical_init_coords + +# Clockwise dihedral2 from https://stackoverflow.com/questions/20305272/dihedral-torsion-angle-from-four-points-in-cartesian-coordinates-in-python +def GetDihedralFromPointCloud(Z, atom_idx): + p = Z[list(atom_idx)] + b = p[:-1] - p[1:] + b[0] *= -1 ######################### + v = np.array( [ v - (v.dot(b[1])/b[1].dot(b[1])) * b[1] for v in [b[0], b[2]] ] ) + # Normalize vectors + v /= np.sqrt(np.einsum('...i,...i', v, v)).reshape(-1,1) + b1 = b[1] / np.linalg.norm(b[1]) + x = np.dot(v[0], v[1]) + m = np.cross(v[0], b1) + y = np.dot(m, v[1]) + return np.degrees(np.arctan2( y, x )) + +def A_transpose_matrix(alpha): + return np.array([[np.cos(np.radians(alpha)), np.sin(np.radians(alpha))], + [-np.sin(np.radians(alpha)), np.cos(np.radians(alpha))]], dtype=np.double) + +def S_vec(alpha): + return np.array([[np.cos(np.radians(alpha))], + [np.sin(np.radians(alpha))]], dtype=np.double) + +def get_dihedral_vonMises(mol, conf, atom_idx, Z): + Z = np.array(Z) + v = np.zeros((2,1)) + iAtom = mol.GetAtomWithIdx(atom_idx[1]) + jAtom = mol.GetAtomWithIdx(atom_idx[2]) + k_0 = atom_idx[0] + i = atom_idx[1] + j = atom_idx[2] + l_0 = atom_idx[3] + for b1 in iAtom.GetBonds(): + k = b1.GetOtherAtomIdx(i) + if k == j: + continue + for b2 in jAtom.GetBonds(): + l = b2.GetOtherAtomIdx(j) + if l == i: + continue + assert k != l + s_star = S_vec(GetDihedralFromPointCloud(Z, (k, i, j, l))) + a_mat = A_transpose_matrix(GetDihedral(conf, (k, i, j, k_0)) + GetDihedral(conf, (l_0, i, j, l))) + v = v + np.matmul(a_mat, s_star) + v = v / np.linalg.norm(v) + v = v.reshape(-1) + return np.degrees(np.arctan2(v[1], v[0])) + +def distance_loss_function(epoch, y_pred, x, protein_nodes_xyz, compound_pair_dis_constraint, LAS_distance_constraint_mask=None, mode=0): + dis = torch.cdist(x, protein_nodes_xyz) + dis_clamp = torch.clamp(dis, max=10) + if mode == 0: + interaction_loss = ((dis_clamp - y_pred).abs()).sum() + elif mode == 1: + interaction_loss = ((dis_clamp - y_pred)**2).sum() + elif mode == 2: + # probably not a good choice. x^0.5 has infinite gradient at x=0. added 1e-5 for numerical stability. + interaction_loss = (((dis_clamp - y_pred).abs() + 1e-5)**0.5).sum() + config_dis = torch.cdist(x, x) + if LAS_distance_constraint_mask is not None: + configuration_loss = 1 * (((config_dis-compound_pair_dis_constraint).abs())[LAS_distance_constraint_mask]).sum() + # basic exlcuded-volume. the distance between compound atoms should be at least 1.22Å + configuration_loss += 2 * ((1.22 - config_dis).relu()).sum() + else: + configuration_loss = 1 * ((config_dis-compound_pair_dis_constraint).abs()).sum() + # if epoch < 500: + # loss = interaction_loss + # else: + # loss = 1 * (interaction_loss + 5e-3 * (epoch - 500) * configuration_loss) + loss = 1 * (interaction_loss + 5e-3 * (epoch + 200) * configuration_loss) + return loss, (interaction_loss.item(), configuration_loss.item()) + + +def distance_optimize_compound_coords(coords, y_pred, protein_nodes_xyz, + compound_pair_dis_constraint,total_epoch=1000, loss_function=distance_loss_function, LAS_distance_constraint_mask=None, mode=0, show_progress=False): + # random initialization. center at the protein center. + c_pred = protein_nodes_xyz.mean(axis=0) + x = coords + x.requires_grad = True + optimizer = torch.optim.Adam([x], lr=0.1) + loss_list = [] + # optimizer = torch.optim.LBFGS([x], lr=0.01) + if show_progress: + it = tqdm(range(total_epoch)) + else: + it = range(total_epoch) + for epoch in it: + optimizer.zero_grad() + loss, (interaction_loss, configuration_loss) = loss_function(epoch, y_pred, x, protein_nodes_xyz, + compound_pair_dis_constraint, + LAS_distance_constraint_mask=LAS_distance_constraint_mask, + mode=mode) + loss.backward() + optimizer.step() + loss_list.append(loss.item()) + # break + return x, loss_list + +def tankbind_gen(lig_pred_coords, lig_init_coords, prot_coords, LAS_mask, device='cpu', mode=0): + + pred_prot_lig_inter_distance = torch.cdist(lig_pred_coords, prot_coords) + init_lig_intra_distance = torch.cdist(lig_init_coords, lig_init_coords) + try: + x, loss_list = distance_optimize_compound_coords(lig_pred_coords.to('cpu'), + pred_prot_lig_inter_distance.to('cpu'), + prot_coords.to('cpu'), + init_lig_intra_distance.to('cpu'), + LAS_distance_constraint_mask=LAS_mask.bool(), + mode=mode, show_progress=False) + except: + print('error') + + return x + +def kabsch_align(lig_pred_coords, name, save_path, dataset_path, device='cpu'): + rdkit_init_lig_path_sdf = os.path.join(save_path, 'visualize_dir', f'{name}_init.sdf') + openbabel_init_m_lig = next(pybel.readfile('sdf', rdkit_init_lig_path_sdf)) + rdkit_init_coords = [atom.coords for atom in openbabel_init_m_lig] + rdkit_init_coords = np.array(rdkit_init_coords, dtype=np.float32) # np.array, [n, 3] + + coords_pred = lig_pred_coords.detach().cpu().numpy() + + R, t = rigid_transform_Kabsch_3D(rdkit_init_coords.T, coords_pred.T) + coords_pred_optimized = (R @ (rdkit_init_coords).T).T + t.squeeze() + + opt_ligCoords = torch.tensor(coords_pred_optimized, device=device) + return opt_ligCoords + +def equibind_align(lig_pred_coords, name, save_path, dataset_path, device='cpu'): + lig_path_mol2 = os.path.join(dataset_path, name, f'{name}_ligand.mol2') + lig_path_sdf = os.path.join(dataset_path, name, f'{name}_ligand.sdf') + m_lig = read_rdmol(lig_path_sdf, sanitize=True, remove_hs=True) + if m_lig == None: # read mol2 file if sdf file cannot be sanitized + m_lig = read_rdmol(lig_path_mol2, sanitize=True, remove_hs=True) + + # load rdkit mol + lig_path_sdf_error = os.path.join(save_path, 'visualize_dir', f'{name}_init') + pred_lig_path_sdf_error = os.path.join(save_path, 'visualize_dir', f'{name}_pred') + pred_lig_path_sdf_true = os.path.join(save_path, 'visualize_dir', f'{name}_pred.sdf') + + rdkit_init_lig_path_sdf = os.path.join(save_path, 'visualize_dir', f'{name}_init.sdf') + + if not os.path.exists(rdkit_init_lig_path_sdf): + cmd = f'mv {lig_path_sdf_error} {rdkit_init_lig_path_sdf}' + os.system(cmd) + if not os.path.exists(pred_lig_path_sdf_true): + cmd = f'mv {pred_lig_path_sdf_error} {pred_lig_path_sdf_true}' + os.system(cmd) + + openbabel_init_m_lig = next(pybel.readfile('sdf', rdkit_init_lig_path_sdf)) + rdkit_init_coords = [atom.coords for atom in openbabel_init_m_lig] + rdkit_init_coords = np.array(rdkit_init_coords, dtype=np.float32) # np.array, [n, 3] + # rdkit_init_m_lig = read_rdmol(rdkit_init_lig_path_sdf, sanitize=True, remove_hs=True) + # rdkit_init_coords = rdkit_init_m_lig.GetConformer().GetPositions() + + rdkit_init_lig = copy.deepcopy(m_lig) + conf = rdkit_init_lig.GetConformer() + for i in range(rdkit_init_lig.GetNumAtoms()): + x, y, z = rdkit_init_coords[i] + conf.SetAtomPosition(i, Point3D(float(x), float(y), float(z))) + + coords_pred = lig_pred_coords.detach().cpu().numpy() + Z_pt_cloud = coords_pred + rotable_bonds = get_torsions([rdkit_init_lig]) + new_dihedrals = np.zeros(len(rotable_bonds)) + + for idx, r in enumerate(rotable_bonds): + new_dihedrals[idx] = get_dihedral_vonMises(rdkit_init_lig, rdkit_init_lig.GetConformer(), r, Z_pt_cloud) + optimized_mol = apply_changes_equibind(rdkit_init_lig, new_dihedrals, rotable_bonds) + + coords_pred_optimized = optimized_mol.GetConformer().GetPositions() + R, t = rigid_transform_Kabsch_3D(coords_pred_optimized.T, coords_pred.T) + coords_pred_optimized = (R @ (coords_pred_optimized).T).T + t.squeeze() + + opt_ligCoords = torch.tensor(coords_pred_optimized, device=device) + return opt_ligCoords + +def dock_compound(lig_pred_coords, prot_coords, name, save_path, + popsize=150, maxiter=500, seed=None, mutation=(0.5, 1), + recombination=0.8, device='cpu', torsion_num_cut=20): + if seed: + np.random.seed(seed) + torch.cuda.manual_seed_all(seed) + torch.manual_seed(seed) + + # load rdkit mol + lig_path_init_sdf = os.path.join(save_path, 'visualize_dir', f'{name}_init.sdf') + openbabel_m_lig_init = next(pybel.readfile('sdf', lig_path_init_sdf)) + rdkit_init_coords = [atom.coords for atom in openbabel_m_lig_init] + + lig_path_true_sdf = os.path.join(save_path, 'visualize_dir', f'{name}_ligand.sdf') + lig_path_true_mol2 = os.path.join(save_path, 'visualize_dir', f'{name}_ligand.mol2') + m_lig = read_rdmol(lig_path_true_sdf, sanitize=True, remove_hs=True) + if m_lig == None: # read mol2 file if sdf file cannot be sanitized + m_lig = read_rdmol(lig_path_true_mol2, sanitize=True, remove_hs=True) + + atom_num = len(m_lig.GetConformer().GetPositions()) + if len(rdkit_init_coords) != atom_num: + rdkit_init_coords = [atom.coords for atom in openbabel_m_lig_init if atom.atomicnum > 1] + lig_pred_coords_no_h_list = [atom_coords for atom,atom_coords in zip(openbabel_m_lig_init, lig_pred_coords.tolist()) if atom.atomicnum > 1] + lig_pred_coords = torch.tensor(lig_pred_coords_no_h_list, device=device) + + rdkit_init_coords = np.array(rdkit_init_coords, dtype=np.float32) # np.array, [n, 3] + print(f'{name} init coords shape: {rdkit_init_coords.shape}') + print(f'{name} true coords shape: {m_lig.GetConformer().GetPositions().shape}') + + rdkit_init_lig = copy.deepcopy(m_lig) + conf = rdkit_init_lig.GetConformer() + for i in range(rdkit_init_lig.GetNumAtoms()): + x, y, z = rdkit_init_coords[i] + conf.SetAtomPosition(i, Point3D(float(x), float(y), float(z))) + + # move m_lig to pred_coords center + pred_coords_center = lig_pred_coords.cpu().numpy().mean(axis=0) + init_coords_center = rdkit_init_lig.GetConformer().GetPositions().mean(axis=0) + # print(f'{name} pred coords shape: {lig_pred_coords.shape}') + + center_rel_vecs = pred_coords_center - init_coords_center + values = np.concatenate([np.array([0,0,0]),center_rel_vecs]) + rdMolTransforms.TransformConformer(rdkit_init_lig.GetConformer(), GetTransformationMatrix(values)) + + # Set optimization function + opt = optimze_conformation(mol=rdkit_init_lig, target_coords=lig_pred_coords, device=device, + n_particles=1, seed=seed) + if len(opt.rotable_bonds) > torsion_num_cut: + return lig_pred_coords + + # Define bounds for optimization + max_bound = np.concatenate([[np.pi] * 3, prot_coords.cpu().max(0)[0].numpy(), [np.pi] * len(opt.rotable_bonds)], axis=0) + min_bound = np.concatenate([[-np.pi] * 3, prot_coords.cpu().min(0)[0].numpy(), [-np.pi] * len(opt.rotable_bonds)], axis=0) + bounds = (min_bound, max_bound) + + # Optimize conformations + result = differential_evolution(opt.score_conformation, list(zip(bounds[0], bounds[1])), maxiter=maxiter, + popsize=int(np.ceil(popsize / (len(opt.rotable_bonds) + 6))), + mutation=mutation, recombination=recombination, disp=False, seed=seed) + + # Get optimized molecule + starting_mol = opt.mol + opt_mol = apply_changes(starting_mol, result['x'], opt.rotable_bonds) + opt_ligCoords = torch.tensor(opt_mol.GetConformer().GetPositions(), device=device) + + return opt_ligCoords + +class optimze_conformation(): + def __init__(self, mol, target_coords, n_particles, save_molecules=False, device='cpu', + seed=None): + super(optimze_conformation, self).__init__() + if seed: + np.random.seed(seed) + + self.targetCoords = torch.stack([target_coords for _ in range(n_particles)]).double() + self.n_particles = n_particles + self.rotable_bonds = get_torsions([mol]) + self.save_molecules = save_molecules + self.mol = mol + self.device = device + + def score_conformation(self, values): + """ + Parameters + ---------- + values : numpy.ndarray + set of inputs of shape :code:`(n_particles, dimensions)` + Returns + ------- + numpy.ndarray + computed cost of size :code:`(n_particles, )` + """ + if len(values.shape) < 2: values = np.expand_dims(values, axis=0) + mols = [copy.copy(self.mol) for _ in range(self.n_particles)] + + # Apply changes to molecules + # apply rotations + [SetDihedral(mols[m].GetConformer(), self.rotable_bonds[r], values[m, 6 + r]) for r in + range(len(self.rotable_bonds)) for m in range(self.n_particles)] + + # apply transformation matrix + [rdMolTransforms.TransformConformer(mols[m].GetConformer(), GetTransformationMatrix(values[m, :6])) for m in + range(self.n_particles)] + + # Calcualte distances between ligand conformation and pred ligand conformation + ligCoords_list = [torch.tensor(m.GetConformer().GetPositions(), device=self.device) for m in mols] # [n_mols, N, 3] + ligCoords = torch.stack(ligCoords_list).double() # [n_mols, N, 3] + + ligCoords_error = ligCoords - self.targetCoords # [n_mols, N, 3] + ligCoords_rmsd = (ligCoords_error ** 2).sum(dim=-1).mean(dim=-1).sqrt().min().cpu().numpy() + + del ligCoords_error, ligCoords, ligCoords_list, mols + + return ligCoords_rmsd + +def apply_changes(mol, values, rotable_bonds): + opt_mol = copy.copy(mol) + + # apply rotations + [SetDihedral(opt_mol.GetConformer(), rotable_bonds[r], values[6 + r]) for r in range(len(rotable_bonds))] + + # apply transformation matrix + rdMolTransforms.TransformConformer(opt_mol.GetConformer(), GetTransformationMatrix(values[:6])) + + return opt_mol + +def apply_changes_equibind(mol, values, rotable_bonds): + opt_mol = copy.deepcopy(mol) + # opt_mol = add_rdkit_conformer(opt_mol) + + # apply rotations + [SetDihedral(opt_mol.GetConformer(), rotable_bonds[r], values[r]) for r in range(len(rotable_bonds))] + + # # apply transformation matrix + # rdMolTransforms.TransformConformer(opt_mol.GetConformer(), GetTransformationMatrix(values[:6])) + + return opt_mol + +def get_torsions(mol_list): + atom_counter = 0 + torsionList = [] + dihedralList = [] + for m in mol_list: + torsionSmarts = '[!$(*#*)&!D1]-&!@[!$(*#*)&!D1]' + torsionQuery = Chem.MolFromSmarts(torsionSmarts) + matches = m.GetSubstructMatches(torsionQuery) + conf = m.GetConformer() + for match in matches: + idx2 = match[0] + idx3 = match[1] + bond = m.GetBondBetweenAtoms(idx2, idx3) + jAtom = m.GetAtomWithIdx(idx2) + kAtom = m.GetAtomWithIdx(idx3) + for b1 in jAtom.GetBonds(): + if (b1.GetIdx() == bond.GetIdx()): + continue + idx1 = b1.GetOtherAtomIdx(idx2) + for b2 in kAtom.GetBonds(): + if ((b2.GetIdx() == bond.GetIdx()) + or (b2.GetIdx() == b1.GetIdx())): + continue + idx4 = b2.GetOtherAtomIdx(idx3) + # skip 3-membered rings + if (idx4 == idx1): + continue + # skip torsions that include hydrogens + if ((m.GetAtomWithIdx(idx1).GetAtomicNum() == 1) + or (m.GetAtomWithIdx(idx4).GetAtomicNum() == 1)): + continue + if m.GetAtomWithIdx(idx4).IsInRing(): + torsionList.append( + (idx4 + atom_counter, idx3 + atom_counter, idx2 + atom_counter, idx1 + atom_counter)) + break + else: + torsionList.append( + (idx1 + atom_counter, idx2 + atom_counter, idx3 + atom_counter, idx4 + atom_counter)) + break + break + + atom_counter += m.GetNumAtoms() + return torsionList + + +def SetDihedral(conf, atom_idx, new_vale): + rdMolTransforms.SetDihedralRad(conf, atom_idx[0], atom_idx[1], atom_idx[2], atom_idx[3], new_vale) + + +def GetDihedral(conf, atom_idx): + return rdMolTransforms.GetDihedralRad(conf, atom_idx[0], atom_idx[1], atom_idx[2], atom_idx[3]) + + +def GetTransformationMatrix(transformations): + x, y, z, disp_x, disp_y, disp_z = transformations + transMat = np.array([[np.cos(z) * np.cos(y), (np.cos(z) * np.sin(y) * np.sin(x)) - (np.sin(z) * np.cos(x)), + (np.cos(z) * np.sin(y) * np.cos(x)) + (np.sin(z) * np.sin(x)), disp_x], + [np.sin(z) * np.cos(y), (np.sin(z) * np.sin(y) * np.sin(x)) + (np.cos(z) * np.cos(x)), + (np.sin(z) * np.sin(y) * np.cos(x)) - (np.cos(z) * np.sin(x)), disp_y], + [-np.sin(y), np.cos(y) * np.sin(x), np.cos(y) * np.cos(x), disp_z], + [0, 0, 0, 1]], dtype=np.double) + return transMat + diff --git a/UltraFlow/commons/get_free_gpu.py b/UltraFlow/commons/get_free_gpu.py new file mode 100644 index 0000000000000000000000000000000000000000..bb27ab2d5c0dbeeb7f51490ddcc1b139bcce0434 --- /dev/null +++ b/UltraFlow/commons/get_free_gpu.py @@ -0,0 +1,78 @@ +import torch +from gpustat import GPUStatCollection +import time +def get_free_gpu(mode="memory", memory_need=10000) -> list: + r"""Get free gpu according to mode (process-free or memory-free). + Args: + mode (str, optional): memory-free or process-free. Defaults to "memory". + memory_need (int): The memory you need, used if mode=='memory'. Defaults to 10000. + Returns: + list: free gpu ids sorting by free memory + """ + assert mode in ["memory", "process"], "mode must be 'memory' or 'process'" + if mode == "memory": + assert memory_need is not None, \ + "'memory_need' if None, 'memory' mode must give the free memory you want to apply for" + memory_need = int(memory_need) + assert memory_need > 0, "'memory_need' you want must be positive" + gpu_stats = GPUStatCollection.new_query() + gpu_free_id_list = [] + + for idx, gpu_stat in enumerate(gpu_stats): + if gpu_check_condition(gpu_stat, mode, memory_need): + gpu_free_id_list.append([idx, gpu_stat.memory_free]) + print("gpu[{}]: {}MB".format(idx, gpu_stat.memory_free)) + + if gpu_free_id_list: + gpu_free_id_list = sorted(gpu_free_id_list, + key=lambda x: x[1], + reverse=True) + gpu_free_id_list = [i[0] for i in gpu_free_id_list] + return gpu_free_id_list + + +def gpu_check_condition(gpu_stat, mode, memory_need) -> bool: + r"""Check gpu is free or not. + Args: + gpu_stat (gpustat.core): gpustat to check + mode (str): memory-free or process-free. + memory_need (int): The memory you need, used if mode=='memory' + Returns: + bool: gpu is free or not + """ + if mode == "memory": + return gpu_stat.memory_free > memory_need + elif mode == "process": + for process in gpu_stat.processes: + if process["command"] == "python": + return False + return True + else: + return False + +def get_device(target_gpu_idx, memory_need=10000): + # check device + # assert torch.cuda.device_count() >= len(target_gpus), 'do you set the gpus in config correctly?' + flag = None + + while True: + # Get the gpu ids which have more than 10000MB memory + free_gpu_ids = get_free_gpu('memory', memory_need) + if len(free_gpu_ids) < 1: + if flag is None: + print("No GPU available now. sleeping 60s ....") + time.sleep(6) + else: + + gpuid = list(set(free_gpu_ids) & set(target_gpu_idx))[0] + + device = torch.device('cuda:'+str(gpuid)) + print("Using device %s as main device" % device) + break + + return device + +if __name__ == '__main__': + target_gpu_idx = [0,1,2,3,4,5,6,7,8] + device = get_device(target_gpu_idx) + print(device) \ No newline at end of file diff --git a/UltraFlow/commons/loss_weight.pkl b/UltraFlow/commons/loss_weight.pkl new file mode 100644 index 0000000000000000000000000000000000000000..7d4c71f659ece70ad6a098c4bc8bd363f2620197 --- /dev/null +++ b/UltraFlow/commons/loss_weight.pkl @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:42d7d91c0447c79418d9d547d45203612a9dcbf21355e047923237ba36d8765e +size 748 diff --git a/UltraFlow/commons/metrics.py b/UltraFlow/commons/metrics.py new file mode 100644 index 0000000000000000000000000000000000000000..ea0ca78b502a7538aed9346bf98d793de2a82db0 --- /dev/null +++ b/UltraFlow/commons/metrics.py @@ -0,0 +1,315 @@ +from scipy import stats +import torch +import torch.nn as nn +import numpy as np +from math import sqrt, ceil +from sklearn.linear_model import LinearRegression +from sklearn.metrics import ndcg_score, recall_score +import os +import pickle +import dgl +from typing import Union, List +from torch import Tensor +from statistics import stdev + +def affinity_loss(affinity_pred,labels,sec_pred,bg_prot,config): + loss = nn.MSELoss(affinity_pred,labels) + if config.model.aux_w != 0: + loss += config.train.aux_w * nn.CrossEntropyLoss(sec_pred,bg_prot.ndata['s']) + return loss + +def Accurate_num(outputs,y): + _, y_pred_label = torch.max(outputs, dim=1) + return torch.sum(y_pred_label == y.data).item() + +def RMSE(y,f): + rmse = sqrt(((y - f)**2).mean(axis=0)) + return rmse + +def MAE(y,f): + mae = (np.abs(y-f)).mean() + return mae + +def SD(y,f): + f,y = f.reshape(-1,1),y.reshape(-1,1) + lr = LinearRegression() + lr.fit(f,y) + y_ = lr.predict(f) + sd = (((y - y_) ** 2).sum() / (len(y) - 1)) ** 0.5 + return sd + +def Pearson(y,f): + y,f = y.flatten(),f.flatten() + rp = np.corrcoef(y, f)[0,1] + return rp + +def Spearman(y,f): + y, f = y.flatten(), f.flatten() + rp = stats.spearmanr(y, f) + return rp[0] + +def NDCG(y,f,k=None): + y, f = y.flatten(), f.flatten() + return ndcg_score(np.expand_dims(y, axis=0), np.expand_dims(f,axis=0),k=k) + +def Recall(y, f, postive_threshold = 7.5): + y, f = y.flatten(), f.flatten() + y_class = y > postive_threshold + f_class = f > postive_threshold + + return recall_score(y_class, f_class) + +def Enrichment_Factor(y, f, postive_threshold = 7.5, top_percentage = 0.001): + y, f = y.flatten(), f.flatten() + y_class = y > postive_threshold + f_class = f > postive_threshold + + data = list(zip(y_class.tolist(), f_class.tolist())) + data.sort(key=lambda x:x[1], reverse=True) + + y_class, f_class = map(list, zip(*data)) + + total_active_rate = sum(y_class) / len(y_class) + top_num = ceil(len(y_class) * top_percentage) + top_active_rate = sum(y_class[:top_num]) / top_num + + er = top_active_rate / total_active_rate + + return er + +def Auxiliary_Weight_Balance(aux_type='Q8'): + if os.path.exists('loss_weight.pkl'): + with open('loss_weight.pkl','rb') as f: + w = pickle.load(f) + return w[aux_type] + +def RMSD(ligs_coords_pred, ligs_coords): + rmsds = [] + for lig_coords_pred, lig_coords in zip(ligs_coords_pred, ligs_coords): + rmsds.append(torch.sqrt(torch.mean(torch.sum(((lig_coords_pred - lig_coords) ** 2), dim=1))).item()) + return rmsds + +def KabschRMSD(ligs_coords_pred, ligs_coords): + rmsds = [] + for lig_coords_pred, lig_coords in zip(ligs_coords_pred, ligs_coords): + lig_coords_pred_mean = lig_coords_pred.mean(dim=0, keepdim=True) # (1,3) + lig_coords_mean = lig_coords.mean(dim=0, keepdim=True) # (1,3) + + A = (lig_coords_pred - lig_coords_pred_mean).transpose(0, 1) @ (lig_coords - lig_coords_mean) + + U, S, Vt = torch.linalg.svd(A) + + corr_mat = torch.diag(torch.tensor([1, 1, torch.sign(torch.det(A))], device=lig_coords_pred.device)) + rotation = (U @ corr_mat) @ Vt + translation = lig_coords_pred_mean - torch.t(rotation @ lig_coords_mean.t()) # (1,3) + + lig_coords = (rotation @ lig_coords.t()).t() + translation + rmsds.append(torch.sqrt(torch.mean(torch.sum(((lig_coords_pred - lig_coords) ** 2), dim=1)))) + return torch.tensor(rmsds).mean() + + +class RMSDmedian(nn.Module): + def __init__(self) -> None: + super(RMSDmedian, self).__init__() + + def forward(self, ligs_coords_pred: List[Tensor], ligs_coords: List[Tensor]) -> Tensor: + rmsds = [] + for lig_coords_pred, lig_coords in zip(ligs_coords_pred, ligs_coords): + rmsds.append(torch.sqrt(torch.mean(torch.sum(((lig_coords_pred - lig_coords) ** 2), dim=1)))) + return torch.median(torch.tensor(rmsds)) + + +class RMSDfraction(nn.Module): + def __init__(self, distance) -> None: + super(RMSDfraction, self).__init__() + self.distance = distance + + def forward(self, ligs_coords_pred: List[Tensor], ligs_coords: List[Tensor]) -> Tensor: + rmsds = [] + for lig_coords_pred, lig_coords in zip(ligs_coords_pred, ligs_coords): + rmsds.append(torch.sqrt(torch.mean(torch.sum(((lig_coords_pred - lig_coords) ** 2), dim=1)))) + count = torch.tensor(rmsds) < self.distance + return 100 * count.sum() / len(count) + + +def CentroidDist(ligs_coords_pred, ligs_coords): + distances = [] + for lig_coords_pred, lig_coords in zip(ligs_coords_pred, ligs_coords): + distances.append(torch.linalg.norm(lig_coords_pred.mean(dim=0)-lig_coords.mean(dim=0)).item()) + return distances + + +class CentroidDistMedian(nn.Module): + def __init__(self) -> None: + super(CentroidDistMedian, self).__init__() + + def forward(self, ligs_coords_pred: List[Tensor], ligs_coords: List[Tensor]) -> Tensor: + distances = [] + for lig_coords_pred, lig_coords in zip(ligs_coords_pred, ligs_coords): + distances.append(torch.linalg.norm(lig_coords_pred.mean(dim=0)-lig_coords.mean(dim=0))) + return torch.median(torch.tensor(distances)) + + +class CentroidDistFraction(nn.Module): + def __init__(self, distance) -> None: + super(CentroidDistFraction, self).__init__() + self.distance = distance + + def forward(self, ligs_coords_pred: List[Tensor], ligs_coords: List[Tensor]) -> Tensor: + distances = [] + for lig_coords_pred, lig_coords in zip(ligs_coords_pred, ligs_coords): + distances.append(torch.linalg.norm(lig_coords_pred.mean(dim=0)-lig_coords.mean(dim=0))) + count = torch.tensor(distances) < self.distance + return 100 * count.sum() / len(count) + +class MeanPredictorLoss(nn.Module): + + def __init__(self, loss_func) -> None: + super(MeanPredictorLoss, self).__init__() + self.loss_func = loss_func + + def forward(self, x1: Tensor, targets: Tensor) -> Tensor: + return self.loss_func(torch.full_like(targets, targets.mean()), targets) + + +def compute_mmd(source, target, batch_size=1000, kernel_mul=2.0, kernel_num=5, fix_sigma=None): + """ + Calculate the `maximum mean discrepancy distance `_ between two sample set. + This implementation is based on `this open source code `_. + Args: + source (pytorch tensor): the pytorch tensor containing data samples of the source distribution. + target (pytorch tensor): the pytorch tensor containing data samples of the target distribution. + :rtype: + :class:`float` + """ + n_source = int(source.size()[0]) + n_target = int(target.size()[0]) + n_samples = n_source + n_target + + total = torch.cat([source, target], dim=0) + total0 = total.unsqueeze(0) + total1 = total.unsqueeze(1) + + if fix_sigma: + bandwidth = fix_sigma + else: + bandwidth, id = 0.0, 0 + while id < n_samples: + bandwidth += torch.sum((total0 - total1[id:id + batch_size]) ** 2) + id += batch_size + bandwidth /= n_samples ** 2 - n_samples + + bandwidth /= kernel_mul ** (kernel_num // 2) + bandwidth_list = [bandwidth * (kernel_mul ** i) for i in range(kernel_num)] + + XX_kernel_val = [0 for _ in range(kernel_num)] + for i in range(kernel_num): + XX_kernel_val[i] += torch.sum( + torch.exp(-((total0[:, :n_source] - total1[:n_source, :]) ** 2) / bandwidth_list[i])) + XX = sum(XX_kernel_val) / (n_source * n_source) + + YY_kernel_val = [0 for _ in range(kernel_num)] + id = n_source + while id < n_samples: + for i in range(kernel_num): + YY_kernel_val[i] += torch.sum( + torch.exp(-((total0[:, n_source:] - total1[id:id + batch_size, :]) ** 2) / bandwidth_list[i])) + id += batch_size + YY = sum(YY_kernel_val) / (n_target * n_target) + + XY_kernel_val = [0 for _ in range(kernel_num)] + id = n_source + while id < n_samples: + for i in range(kernel_num): + XY_kernel_val[i] += torch.sum( + torch.exp(-((total0[:, id:id + batch_size] - total1[:n_source, :]) ** 2) / bandwidth_list[i])) + id += batch_size + XY = sum(XY_kernel_val) / (n_source * n_target) + + return XX.item() + YY.item() - 2 * XY.item() + + +def get_matric_dict(rmsds, centroids, kabsch_rmsds=None): + rmsd_mean = sum(rmsds)/len(rmsds) + centroid_mean = sum(centroids) / len(centroids) + rmsd_std = stdev(rmsds) + centroid_std = stdev(centroids) + + # rmsd < 2 + count = torch.tensor(rmsds) < 2.0 + rmsd_less_than_2 = 100 * count.sum().item() / len(count) + + # rmsd < 2 + count = torch.tensor(rmsds) < 5.0 + rmsd_less_than_5 = 100 * count.sum().item() / len(count) + + # centorid < 2 + count = torch.tensor(centroids) < 2.0 + centroid_less_than_2 = 100 * count.sum().item() / len(count) + + # centorid < 5 + count = torch.tensor(centroids) < 5.0 + centroid_less_than_5 = 100 * count.sum().item() / len(count) + + rmsd_precentiles = np.percentile(np.array(rmsds), [25, 50, 75]).round(4) + centroid_prcentiles = np.percentile(np.array(centroids), [25, 50, 75]).round(4) + + metrics_dict = {'rmsd mean': rmsd_mean, 'rmsd std': rmsd_std, + 'rmsd 25%': rmsd_precentiles[0], 'rmsd 50%': rmsd_precentiles[1], 'rmsd 75%': rmsd_precentiles[2], + 'centroid mean': centroid_mean, 'centroid std': centroid_std, + 'centroid 25%': centroid_prcentiles[0], 'centroid 50%': centroid_prcentiles[1], 'centroid 75%': centroid_prcentiles[2], + 'rmsd less than 2': rmsd_less_than_2, 'rmsd less than 5':rmsd_less_than_5, + 'centroid less than 2': centroid_less_than_2, 'centroid less than 5': centroid_less_than_5, + } + + if kabsch_rmsds is not None: + kabsch_rmsd_mean = sum(kabsch_rmsds) / len(kabsch_rmsds) + kabsch_rmsd_std = stdev(kabsch_rmsd_mean) + metrics_dict['kabsch rmsd mean'] = kabsch_rmsd_mean + metrics_dict['kabsch rmsd std'] = kabsch_rmsd_std + + return metrics_dict + +def get_sbap_regression_metric_dict(np_y, np_f): + rmse, mae, pearson, spearman, sd_ = RMSE(np_y, np_f), \ + MAE(np_y, np_f),\ + Pearson(np_y,np_f), \ + Spearman(np_y, np_f),\ + SD(np_y, np_f) + + metrics_dict = {'RMSE': rmse, 'MAE': mae, 'Pearson': pearson, 'Spearman': spearman, 'SD':sd_} + return metrics_dict + +def get_sbap_matric_dict(np_y, np_f): + rmse, mae, pearson, spearman, sd_ = RMSE(np_y, np_f), \ + MAE(np_y, np_f),\ + Pearson(np_y,np_f), \ + Spearman(np_y, np_f),\ + SD(np_y, np_f) + + recall, ndcg = Recall(np_y, np_f), NDCG(np_y, np_f) + enrichment_factor = Enrichment_Factor(np_y, np_f) + + metrics_dict = {'RMSE': rmse, 'MAE': mae, 'Pearson': pearson, 'Spearman': spearman, 'SD':sd_, + 'Recall': recall, 'NDCG': ndcg, 'EF1%':enrichment_factor + } + return metrics_dict + +def get_matric_output_str(matric_dict): + matric_str = '' + for key in matric_dict.keys(): + if not 'less than' in key: + matric_str += '| {}: {:.4f} '.format(key, matric_dict[key]) + else: + matric_str += '| {}: {:.4f}% '.format(key, matric_dict[key]) + return matric_str + +def get_unseen_matric(rmsds, centroids, names, unseen_file_path): + with open(unseen_file_path, 'r') as f: + unseen_names = f.read().strip().split('\n') + unseen_rmsds, unseen_centroids = [], [] + for name, rmsd, centroid in zip(names, rmsds, centroids): + if name in unseen_names: + unseen_rmsds.append(rmsd) + unseen_centroids.append(centroid) + return get_matric_dict(unseen_rmsds, unseen_centroids) \ No newline at end of file diff --git a/UltraFlow/commons/process_mols.py b/UltraFlow/commons/process_mols.py new file mode 100644 index 0000000000000000000000000000000000000000..20be6af48b390815ea334d2d02b1fcdd7cea9b85 --- /dev/null +++ b/UltraFlow/commons/process_mols.py @@ -0,0 +1,2116 @@ +import os +import math +from openbabel import pybel +from openbabel import openbabel +import dgl +import pickle +import numpy as np +import torch +import scipy.spatial as spatial +from functools import partial +from prody import * +from rdkit import Chem as Chem +from rdkit.Chem.rdPartialCharges import ComputeGasteigerCharges +from rdkit.Chem.rdchem import BondType as BT +from rdkit.Chem import AllChem +from Bio.PDB import get_surface, PDBParser +from Bio.PDB.PDBExceptions import PDBConstructionWarning +from scipy.special import softmax +from scipy.spatial.transform import Rotation +import pandas as pd +ob_log_handler = pybel.ob.OBMessageHandler() +ob_log_handler.SetOutputLevel(0) +pybel.ob.obErrorLog.StopLogging() + +BOND_TYPES = {t: i for i, t in enumerate(BT.names.values())} +BOND_NAMES = {i: t for i, t in enumerate(BT.names.keys())} + +graph_type_filename = {'atom_pocket':'valid_pocket.pdb', + 'atom_complete':'valid_chains.pdb'} +ResDict = {'ALA':0,'ARG':1,'ASN':2,'ASP':3,'CYS':4, + 'GLN':5,'GLU':6,'GLY':7,'HIS':8,'ILE':9, + 'LEU':10,'LYS':11,'MET':12,'PHE':13,'PRO':14, + 'SER':15,'THR':16,'TRP':17,'TYR':18,'VAL':19} +SSEDict = {'H':0,'B':1,'E':2,'G':3,'I':4,'T':5,'S':6,' ':7} +SSEType,UNKOWN_RES = 8,20 + +allowable_features = { + 'possible_atomic_num_list': list(range(1, 119)) + ['misc'], + 'possible_chirality_list': [ + 'CHI_UNSPECIFIED', + 'CHI_TETRAHEDRAL_CW', + 'CHI_TETRAHEDRAL_CCW', + 'CHI_OTHER' + ], + 'possible_degree_list': [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 'misc'], + 'possible_numring_list': [0, 1, 2, 3, 4, 5, 6, 'misc'], + 'possible_implicit_valence_list': [0, 1, 2, 3, 4, 5, 6, 'misc'], + 'possible_formal_charge_list': [-5, -4, -3, -2, -1, 0, 1, 2, 3, 4, 5, 'misc'], + 'possible_numH_list': [0, 1, 2, 3, 4, 5, 6, 7, 8, 'misc'], + 'possible_number_radical_e_list': [0, 1, 2, 3, 4, 'misc'], + 'possible_hybridization_list': [ + 'SP', 'SP2', 'SP3', 'SP3D', 'SP3D2', 'misc' + ], + 'possible_is_aromatic_list': [False, True], + 'possible_is_in_ring3_list': [False, True], + 'possible_is_in_ring4_list': [False, True], + 'possible_is_in_ring5_list': [False, True], + 'possible_is_in_ring6_list': [False, True], + 'possible_is_in_ring7_list': [False, True], + 'possible_is_in_ring8_list': [False, True], + 'possible_amino_acids': ['ALA', 'ARG', 'ASN', 'ASP', 'CYS', 'GLN', 'GLU', 'GLY', 'HIS', 'ILE', 'LEU', 'LYS', 'MET', + 'PHE', 'PRO', 'SER', 'THR', 'TRP', 'TYR', 'VAL', 'HIP', 'HIE', 'TPO', 'HID', 'LEV', 'MEU', + 'PTR', 'GLV', 'CYT', 'SEP', 'HIZ', 'CYM', 'GLM', 'ASQ', 'TYS', 'CYX', 'GLZ', 'misc'], + 'possible_atom_type_2': ['C*', 'CA', 'CB', 'CD', 'CE', 'CG', 'CH', 'CZ', 'N*', 'ND', 'NE', 'NH', 'NZ', 'O*', 'OD', + 'OE', 'OG', 'OH', 'OX', 'S*', 'SD', 'SG', 'misc'], + 'possible_atom_type_3': ['C', 'CA', 'CB', 'CD', 'CD1', 'CD2', 'CE', 'CE1', 'CE2', 'CE3', 'CG', 'CG1', 'CG2', 'CH2', + 'CZ', 'CZ2', 'CZ3', 'N', 'ND1', 'ND2', 'NE', 'NE1', 'NE2', 'NH1', 'NH2', 'NZ', 'O', 'OD1', + 'OD2', 'OE1', 'OE2', 'OG', 'OG1', 'OH', 'OXT', 'SD', 'SG', 'misc'], +} + +lig_feature_dims = (list(map(len, [ + allowable_features['possible_atomic_num_list'], + allowable_features['possible_chirality_list'], + allowable_features['possible_degree_list'], + allowable_features['possible_formal_charge_list'], + allowable_features['possible_implicit_valence_list'], + allowable_features['possible_numH_list'], + allowable_features['possible_number_radical_e_list'], + allowable_features['possible_hybridization_list'], + allowable_features['possible_is_aromatic_list'], + allowable_features['possible_numring_list'], + allowable_features['possible_is_in_ring3_list'], + allowable_features['possible_is_in_ring4_list'], + allowable_features['possible_is_in_ring5_list'], + allowable_features['possible_is_in_ring6_list'], + allowable_features['possible_is_in_ring7_list'], + allowable_features['possible_is_in_ring8_list'], +])), 1) # number of scalar features +rec_atom_feature_dims = (list(map(len, [ + allowable_features['possible_amino_acids'], + allowable_features['possible_atomic_num_list'], + allowable_features['possible_atom_type_2'], + allowable_features['possible_atom_type_3'], +])), 2) + +rec_residue_feature_dims = (list(map(len, [ + allowable_features['possible_amino_acids'] +])), 2) + +dbcg_prot_residue_feature_dims = [[21],0] + +def safe_index(l, e): + """ + Return index of element e in list l. If e is not present, return the last index + """ + try: + return l.index(e) + except: + return len(l) - 1 + +def lig_atom_featurizer_rdmol(mol): + ComputeGasteigerCharges(mol) # they are Nan for 93 molecules in all of PDBbind. We put a 0 in that case. + ringinfo = mol.GetRingInfo() + atom_features_list = [] + for idx, atom in enumerate(mol.GetAtoms()): + g_charge = atom.GetDoubleProp('_GasteigerCharge') + atom_features_list.append([ + safe_index(allowable_features['possible_atomic_num_list'], atom.GetAtomicNum()), + allowable_features['possible_chirality_list'].index(str(atom.GetChiralTag())), + safe_index(allowable_features['possible_degree_list'], atom.GetTotalDegree()), + safe_index(allowable_features['possible_formal_charge_list'], atom.GetFormalCharge()), + safe_index(allowable_features['possible_implicit_valence_list'], atom.GetImplicitValence()), + safe_index(allowable_features['possible_numH_list'], atom.GetTotalNumHs()), + safe_index(allowable_features['possible_number_radical_e_list'], atom.GetNumRadicalElectrons()), + safe_index(allowable_features['possible_hybridization_list'], str(atom.GetHybridization())), + allowable_features['possible_is_aromatic_list'].index(atom.GetIsAromatic()), + safe_index(allowable_features['possible_numring_list'], ringinfo.NumAtomRings(idx)), + allowable_features['possible_is_in_ring3_list'].index(ringinfo.IsAtomInRingOfSize(idx, 3)), + allowable_features['possible_is_in_ring4_list'].index(ringinfo.IsAtomInRingOfSize(idx, 4)), + allowable_features['possible_is_in_ring5_list'].index(ringinfo.IsAtomInRingOfSize(idx, 5)), + allowable_features['possible_is_in_ring6_list'].index(ringinfo.IsAtomInRingOfSize(idx, 6)), + allowable_features['possible_is_in_ring7_list'].index(ringinfo.IsAtomInRingOfSize(idx, 7)), + allowable_features['possible_is_in_ring8_list'].index(ringinfo.IsAtomInRingOfSize(idx, 8)), + g_charge if not np.isnan(g_charge) and not np.isinf(g_charge) else 0. + ]) + + return torch.tensor(atom_features_list) + +def vina_gaussain_1(d): + return torch.exp(- ((d / 0.5) ** 2)) + +def vina_gaussain_2(d): + return torch.exp(- ( ((d - 3) / 2.0) ** 2)) + +def vina_repulsion(d): + if d >= 0: + return torch.tensor(0.0) + return torch.tensor(d ** 2) + +def hydrophobic(d): + if d < 0.5: + return torch.tensor(1.0) + + if d <= 1.5: + return torch.tensor(-d + 1.5) + + return torch.tensor(0.0) + +def hydrogen_bonding(d): + if d < -0.7: + return torch.tensor(1.0) + + if d <= 0.0: + return torch.tensor(-(10/7) * d) + + return torch.tensor(0.0) + + +def CusBondFeaturizer(bond): + return [int(bond.GetBondOrder()), int(bond.IsAromatic()), int(bond.IsInRing())] + +def CusBondFeaturizer_new(bond): + return [int(int(bond.GetBondOrder())==1), int(int(bond.GetBondOrder())==2), int(int(bond.GetBondOrder())==3), int(bond.IsAromatic()), int(bond.IsInRing())] + +class Featurizer(): + """Calcaulates atomic features for molecules. Features can encode atom type, + native pybel properties or any property defined with SMARTS patterns + + Attributes + ---------- + FEATURE_NAMES: list of strings + Labels for features (in the same order as features) + NUM_ATOM_CLASSES: int + Number of atom codes + ATOM_CODES: dict + Dictionary mapping atomic numbers to codes + NAMED_PROPS: list of string + Names of atomic properties to retrieve from pybel.Atom object + CALLABLES: list of callables + Callables used to calculcate custom atomic properties + SMARTS: list of SMARTS strings + SMARTS patterns defining additional atomic properties + """ + + def __init__(self, atom_codes=None, atom_labels=None, + named_properties=None, save_molecule_codes=True, + custom_properties=None, smarts_properties=None, + smarts_labels=None): + + """Creates Featurizer with specified types of features. Elements of a + feature vector will be in a following order: atom type encoding + (defined by atom_codes), Pybel atomic properties (defined by + named_properties), molecule code (if present), custom atomic properties + (defined `custom_properties`), and additional properties defined with + SMARTS (defined with `smarts_properties`). + + Parameters + ---------- + atom_codes: dict, optional + Dictionary mapping atomic numbers to codes. It will be used for + one-hot encoging therefore if n different types are used, codes + shpuld be from 0 to n-1. Multiple atoms can have the same code, + e.g. you can use {6: 0, 7: 1, 8: 1} to encode carbons with [1, 0] + and nitrogens and oxygens with [0, 1] vectors. If not provided, + default encoding is used. + atom_labels: list of strings, optional + Labels for atoms codes. It should have the same length as the + number of used codes, e.g. for `atom_codes={6: 0, 7: 1, 8: 1}` you + should provide something like ['C', 'O or N']. If not specified + labels 'atom0', 'atom1' etc are used. If `atom_codes` is not + specified this argument is ignored. + named_properties: list of strings, optional + Names of atomic properties to retrieve from pybel.Atom object. If + not specified ['hyb', 'heavyvalence', 'heterovalence', + 'partialcharge'] is used. + save_molecule_codes: bool, optional (default True) + If set to True, there will be an additional feature to save + molecule code. It is usefeul when saving molecular complex in a + single array. + custom_properties: list of callables, optional + Custom functions to calculate atomic properties. Each element of + this list should be a callable that takes pybel.Atom object and + returns a float. If callable has `__name__` property it is used as + feature label. Otherwise labels 'func' etc are used, where i is + the index in `custom_properties` list. + smarts_properties: list of strings, optional + Additional atomic properties defined with SMARTS patterns. These + patterns should match a single atom. If not specified, deafult + patterns are used. + smarts_labels: list of strings, optional + Labels for properties defined with SMARTS. Should have the same + length as `smarts_properties`. If not specified labels 'smarts0', + 'smarts1' etc are used. If `smarts_properties` is not specified + this argument is ignored. + """ + + # Remember namse of all features in the correct order + self.FEATURE_NAMES = [] + + if atom_codes is not None: + if not isinstance(atom_codes, dict): + raise TypeError('Atom codes should be dict, got %s instead' + % type(atom_codes)) + codes = set(atom_codes.values()) + for i in range(len(codes)): + if i not in codes: + raise ValueError('Incorrect atom code %s' % i) + + self.NUM_ATOM_CLASSES = len(codes) + self.ATOM_CODES = atom_codes + if atom_labels is not None: + if len(atom_labels) != self.NUM_ATOM_CLASSES: + raise ValueError('Incorrect number of atom labels: ' + '%s instead of %s' + % (len(atom_labels), self.NUM_ATOM_CLASSES)) + else: + atom_labels = ['atom%s' % i for i in range(self.NUM_ATOM_CLASSES)] + self.FEATURE_NAMES += atom_labels + else: + self.ATOM_CODES = {} + + metals = ([3, 4, 11, 12, 13] + list(range(19, 32)) + + list(range(37, 51)) + list(range(55, 84)) + + list(range(87, 104))) + + # List of tuples (atomic_num, class_name) with atom types to encode. + atom_classes = [ + (5, 'B'), + (6, 'C'), + (7, 'N'), + (8, 'O'), + (15, 'P'), + (16, 'S'), + (34, 'Se'), + ([9, 17, 35, 53], 'halogen'), + (metals, 'metal') + ] + + for code, (atom, name) in enumerate(atom_classes): + if type(atom) is list: + # + for a in atom: + self.ATOM_CODES[a] = code + else: + self.ATOM_CODES[atom] = code + self.FEATURE_NAMES.append(name) + + self.NUM_ATOM_CLASSES = len(atom_classes) + + if named_properties is not None: + if not isinstance(named_properties, (list, tuple, np.ndarray)): + raise TypeError('named_properties must be a list') + allowed_props = [prop for prop in dir(pybel.Atom) + if not prop.startswith('__')] + for prop_id, prop in enumerate(named_properties): + if prop not in allowed_props: + raise ValueError( + 'named_properties must be in pybel.Atom attributes,' + ' %s was given at position %s' % (prop_id, prop) + ) + self.NAMED_PROPS = named_properties + else: + # pybel.Atom properties to save + self.NAMED_PROPS = ['hyb', 'heavydegree', 'heterodegree', + 'partialcharge'] + self.FEATURE_NAMES += self.NAMED_PROPS + + if not isinstance(save_molecule_codes, bool): + raise TypeError('save_molecule_codes should be bool, got %s ' + 'instead' % type(save_molecule_codes)) + self.save_molecule_codes = save_molecule_codes + if save_molecule_codes: + # Remember if an atom belongs to the ligand or to the protein + self.FEATURE_NAMES.append('molcode') + + self.CALLABLES = [] + if custom_properties is not None: + for i, func in enumerate(custom_properties): + if not callable(func): + raise TypeError('custom_properties should be list of' + ' callables, got %s instead' % type(func)) + name = getattr(func, '__name__', '') + if name == '': + name = 'func%s' % i + self.CALLABLES.append(func) + self.FEATURE_NAMES.append(name) + + if smarts_properties is None: + # SMARTS definition for other properties + self.SMARTS = [ + '[#6+0!$(*~[#7,#8,F]),SH0+0v2,s+0,S^3,Cl+0,Br+0,I+0]', + '[a]', + '[!$([#1,#6,F,Cl,Br,I,o,s,nX3,#7v5,#15v5,#16v4,#16v6,*+1,*+2,*+3])]', + '[!$([#6,H0,-,-2,-3]),$([!H0;#7,#8,#9])]', + '[r]' + ] + smarts_labels = ['hydrophobic', 'aromatic', 'acceptor', 'donor', + 'ring'] + elif not isinstance(smarts_properties, (list, tuple, np.ndarray)): + raise TypeError('smarts_properties must be a list') + else: + self.SMARTS = smarts_properties + + if smarts_labels is not None: + if len(smarts_labels) != len(self.SMARTS): + raise ValueError('Incorrect number of SMARTS labels: %s' + ' instead of %s' + % (len(smarts_labels), len(self.SMARTS))) + else: + smarts_labels = ['smarts%s' % i for i in range(len(self.SMARTS))] + + # Compile patterns + self.compile_smarts() + self.FEATURE_NAMES += smarts_labels + + def compile_smarts(self): + self.__PATTERNS = [] + for smarts in self.SMARTS: + self.__PATTERNS.append(pybel.Smarts(smarts)) + + def encode_num(self, atomic_num): + """Encode atom type with a binary vector. If atom type is not included in + the `atom_classes`, its encoding is an all-zeros vector. + + Parameters + ---------- + atomic_num: int + Atomic number + + Returns + ------- + encoding: np.ndarray + Binary vector encoding atom type (one-hot or null). + """ + + if not isinstance(atomic_num, int): + raise TypeError('Atomic number must be int, %s was given' + % type(atomic_num)) + + encoding = np.zeros(self.NUM_ATOM_CLASSES) + try: + encoding[self.ATOM_CODES[atomic_num]] = 1.0 + except: + pass + return encoding + + def find_smarts(self, molecule): + """Find atoms that match SMARTS patterns. + + Parameters + ---------- + molecule: pybel.Molecule + + Returns + ------- + features: np.ndarray + NxM binary array, where N is the number of atoms in the `molecule` + and M is the number of patterns. `features[i, j]` == 1.0 if i'th + atom has j'th property + """ + + if not isinstance(molecule, pybel.Molecule): + raise TypeError('molecule must be pybel.Molecule object, %s was given' + % type(molecule)) + + features = np.zeros((len(molecule.atoms), len(self.__PATTERNS))) + + for (pattern_id, pattern) in enumerate(self.__PATTERNS): + atoms_with_prop = np.array(list(*zip(*pattern.findall(molecule))), + dtype=int) - 1 + features[atoms_with_prop, pattern_id] = 1.0 + return features + + def get_features(self, molecule, molcode=None): + """Get coordinates and features for all heavy atoms in the molecule. + + Parameters + ---------- + molecule: pybel.Molecule + molcode: float, optional + Molecule type. You can use it to encode whether an atom belongs to + the ligand (1.0) or to the protein (-1.0) etc. + + Returns + ------- + coords: np.ndarray, shape = (N, 3) + Coordinates of all heavy atoms in the `molecule`. + features: np.ndarray, shape = (N, F) + Features of all heavy atoms in the `molecule`: atom type + (one-hot encoding), pybel.Atom attributes, type of a molecule + (e.g protein/ligand distinction), and other properties defined with + SMARTS patterns + """ + + if not isinstance(molecule, pybel.Molecule): + raise TypeError('molecule must be pybel.Molecule object,' + ' %s was given' % type(molecule)) + if molcode is None: + if self.save_molecule_codes is True: + raise ValueError('save_molecule_codes is set to True,' + ' you must specify code for the molecule') + elif not isinstance(molcode, (float, int)): + raise TypeError('motlype must be float, %s was given' + % type(molcode)) + + coords = [] + features = [] + heavy_atoms = [] + + for i, atom in enumerate(molecule): + # ignore hydrogens and dummy atoms (they have atomicnum set to 0) + if atom.atomicnum > 1: + heavy_atoms.append(i) + coords.append(atom.coords) + + features.append(np.concatenate(( + self.encode_num(atom.atomicnum), + [atom.__getattribute__(prop) for prop in self.NAMED_PROPS], + [func(atom) for func in self.CALLABLES], + ))) + + coords = np.array(coords, dtype=np.float32) + features = np.array(features, dtype=np.float32) + if self.save_molecule_codes: + features = np.hstack((features, + molcode * np.ones((len(features), 1)))) + features = np.hstack([features, + self.find_smarts(molecule)[heavy_atoms]]) + + if np.isnan(features).any(): + raise RuntimeError('Got NaN when calculating features') + + return coords, features + + def get_features_CSAR(self, molecule, protein_idxs, ligand_idxs, molcode=None): + """Get coordinates and features for all heavy atoms in the molecule. + + Parameters + ---------- + molecule: pybel.Molecule + molcode: float, optional + Molecule type. You can use it to encode whether an atom belongs to + the ligand (1.0) or to the protein (-1.0) etc. + + Returns + ------- + coords: np.ndarray, shape = (N, 3) + Coordinates of all heavy atoms in the `molecule`. + features: np.ndarray, shape = (N, F) + Features of all heavy atoms in the `molecule`: atom type + (one-hot encoding), pybel.Atom attributes, type of a molecule + (e.g protein/ligand distinction), and other properties defined with + SMARTS patterns + """ + + if not isinstance(molecule, pybel.Molecule): + raise TypeError('molecule must be pybel.Molecule object,' + ' %s was given' % type(molecule)) + if molcode is None: + if self.save_molecule_codes is True: + raise ValueError('save_molecule_codes is set to True,' + ' you must specify code for the molecule') + elif not isinstance(molcode, (float, int)): + raise TypeError('motlype must be float, %s was given' + % type(molcode)) + + coords,protein_coords,ligand_coords = [],[],[] + features,protein_features,ligand_features = [],[],[] + heavy_atoms,protein_heavy_atoms,ligand_heavy_atoms = [],[],[] + + for i, atom in enumerate(molecule): + # ignore hydrogens and dummy atoms (they have atomicnum set to 0) + index = i + if atom.atomicnum > 1: + heavy_atoms.append(i) + coords.append(atom.coords) + + features.append(np.concatenate(( + self.encode_num(atom.atomicnum), + [atom.__getattribute__(prop) for prop in self.NAMED_PROPS], + [func(atom) for func in self.CALLABLES], + ))) + if index in protein_idxs: + protein_heavy_atoms.append(i) + protein_coords.append(atom.coords) + protein_features.append(np.concatenate(( + self.encode_num(atom.atomicnum), + [atom.__getattribute__(prop) for prop in self.NAMED_PROPS], + [func(atom) for func in self.CALLABLES], + ))) + elif index in ligand_idxs: + ligand_heavy_atoms.append(i) + ligand_coords.append(atom.coords) + ligand_features.append(np.concatenate(( + self.encode_num(atom.atomicnum), + [atom.__getattribute__(prop) for prop in self.NAMED_PROPS], + [func(atom) for func in self.CALLABLES], + ))) + + coords,protein_coords,ligand_coords = np.array(coords, dtype=np.float32),\ + np.array(protein_coords, dtype=np.float32),\ + np.array(ligand_coords, dtype=np.float32) + features = np.array(features, dtype=np.float32) + if self.save_molecule_codes: + features = np.hstack((features, + molcode * np.ones((len(features), 1)))) + features = np.hstack([features, + self.find_smarts(molecule)[heavy_atoms]]) + protein_features = np.hstack([protein_features, + self.find_smarts(molecule)[protein_heavy_atoms]]) + ligand_features = np.hstack([ligand_features, + self.find_smarts(molecule)[ligand_heavy_atoms]]) + + if np.isnan(features).any(): + raise RuntimeError('Got NaN when calculating features') + + return coords, features, protein_coords, protein_features, ligand_coords, ligand_features + + def to_pickle(self, fname='featurizer.pkl'): + """Save featurizer in a given file. Featurizer can be restored with + `from_pickle` method. + + Parameters + ---------- + fname: str, optional + Path to file in which featurizer will be saved + """ + + # patterns can't be pickled, we need to temporarily remove them + patterns = self.__PATTERNS[:] + del self.__PATTERNS + try: + with open(fname, 'wb') as f: + pickle.dump(self, f) + finally: + self.__PATTERNS = patterns[:] + + @staticmethod + def from_pickle(fname): + """Load pickled featurizer from a given file + + Parameters + ---------- + fname: str, optional + Path to file with saved featurizer + + Returns + ------- + featurizer: Featurizer object + Loaded featurizer + """ + with open(fname, 'rb') as f: + featurizer = pickle.load(f) + featurizer.compile_smarts() + return featurizer + +featurizer = Featurizer(save_molecule_codes=False) + +def get_labels_from_names(lables_path,names): + with open(lables_path, 'rb') as f: + lines = f.read().decode().strip().split('\n')[6:] + res = {} + for line in lines: + temp = line.split() + name, score = temp[0], float(temp[3]) + res[name] = score + labels = [] + for name in names: + labels.append(res[name]) + return labels + +def get_labels_from_names_csar(lables_path,names): + with open(lables_path, 'rb') as f: + lines = f.read().decode().strip().split('\n')[1:] + res = {} + for line in lines: + temp = [x.strip() for x in line.split(',')] + name, score = temp[1], float(temp[2]) + res[name] = score + labels = [] + for name in names: + labels.append(res[name]) + return labels + +def get_lig_coords_ground_truth_from_names(lables_path,names): + + return + +def lig_atom_type_obmol(obmol): + AtomIndex = [atom.atomicnum for atom in obmol if atom.atomicnum > 1] + return torch.tensor(AtomIndex,dtype=torch.int64) + +def lig_atom_type_rdmol(rdmol): + AtomIndex = [atom.GetAtomicNum() for atom in rdmol.GetAtoms()] + return torch.tensor(AtomIndex,dtype=torch.int64) + +def get_bonded_edges_obmol(pocket): + edge_l = [] + idx_map = [-1]*(len(pocket.atoms)+1) + idx_new = 0 + for atom in pocket: + edges = [] + a1_sym = atom.atomicnum + a1 = atom.idx + if a1_sym == 1: + continue + idx_map[a1] = idx_new + idx_new += 1 + for natom in openbabel.OBAtomAtomIter(atom.OBAtom): + if natom.GetAtomicNum() == 1: + continue + a2 = natom.GetIdx() + bond = openbabel.OBAtom.GetBond(natom,atom.OBAtom) + bond_type = CusBondFeaturizer_new(bond) + edges.append((a1,a2,bond_type)) + edge_l += edges + edge_l_new = [] + for a1,a2,t in edge_l: + a1_, a2_ = idx_map[a1], idx_map[a2] + assert((a1_!=-1)&(a2_!=-1)) + edge_l_new.append((a1_,a2_,t)) + return edge_l_new + +def get_bonded_edges_rdmol(rdmol): + row, col, edge_type = [], [], [] + for bond in rdmol.GetBonds(): + start, end = bond.GetBeginAtomIdx(), bond.GetEndAtomIdx() + row += [start, end] + col += [end, start] + edge_type += 2 * [BOND_TYPES[bond.GetBondType()]] + return zip(row,col,edge_type) + +def D3_info(a, b, c): + # 空间夹角 + ab = b - a # 向量ab + ac = c - a # 向量ac + cosine_angle = np.dot(ab, ac) / (np.linalg.norm(ab) * np.linalg.norm(ac)) + cosine_angle = cosine_angle if cosine_angle >= -1.0 else -1.0 + angle = np.arccos(cosine_angle) + # 三角形面积 + ab_ = np.sqrt(np.sum(ab ** 2)) + ac_ = np.sqrt(np.sum(ac ** 2)) # 欧式距离 + area = 0.5 * ab_ * ac_ * np.sin(angle) + return np.degrees(angle), area, ac_ + +def D3_info_cal(nodes_ls, g): + if len(nodes_ls) > 2: + Angles = [] + Areas = [] + Distances = [] + for node_id in nodes_ls[2:]: + angle, area, distance = D3_info(g.ndata['pos'][nodes_ls[0]].numpy(), g.ndata['pos'][nodes_ls[1]].numpy(), + g.ndata['pos'][node_id].numpy()) + Angles.append(angle) + Areas.append(area) + Distances.append(distance) + return [np.max(Angles) * 0.01, np.sum(Angles) * 0.01, np.mean(Angles) * 0.01, np.max(Areas), np.sum(Areas), + np.mean(Areas), + np.max(Distances) * 0.1, np.sum(Distances) * 0.1, np.mean(Distances) * 0.1] + else: + return [0, 0, 0, 0, 0, 0, 0, 0, 0] + +def bond_feature(g): + src_nodes, dst_nodes = g.find_edges(range(g.number_of_edges())) + src_nodes, dst_nodes = src_nodes.tolist(), dst_nodes.tolist() + neighbors_ls = [] + for i, src_node in enumerate(src_nodes): + tmp = [src_node, dst_nodes[i]] # the source node id and destination id of an edge + neighbors = g.predecessors(src_node).tolist() + neighbors.remove(dst_nodes[i]) + tmp.extend(neighbors) + neighbors_ls.append(tmp) + D3_info_ls = list(map(partial(D3_info_cal, g=g), neighbors_ls)) + D3_info_th = torch.tensor(D3_info_ls, dtype=torch.float) + # D3_info_th = torch.cat([g.edata['e'], D3_info_th], dim=-1) + return D3_info_th + +def read_molecules_crossdock(lig_path, prot_path, ligcut, protcut, lig_type, prot_graph_type, dataset_path, chain_cut=5.0): + lig_path = os.path.join(dataset_path, lig_path) + prot_path = os.path.join(dataset_path, prot_path) + if lig_type=='openbabel': + m_lig = next(pybel.readfile('sdf', lig_path)) + lig_coords, lig_features = featurizer.get_features(m_lig) + lig_edges = get_bonded_edges_obmol(m_lig) if ligcut is None else None + lig_node_type = lig_atom_type_obmol(m_lig) + elif lig_type=='rdkit': + m_lig = read_rdmol(lig_path, sanitize=True, remove_hs=True) + try: + assert m_lig is not None + except: + raise ValueError(f'sanitize error : {lig_path}') + + conf = m_lig.GetConformer() + lig_coords, lig_features = conf.GetPositions(), lig_atom_featurizer_rdmol(m_lig) + lig_edges = get_bonded_edges_rdmol(m_lig) if ligcut is None else None + lig_node_type = lig_atom_type_rdmol(m_lig) + + prot_complex = parsePDB(prot_path) + prot_structure_no_water = prot_complex.select('protein') + if chain_cut is not None: + prot_valid_chains = prot_structure_no_water.select(f'same chain as within {chain_cut} of ligand', ligand=lig_coords) + else: + prot_valid_chains = prot_structure_no_water + + prot_valid_pocket = prot_structure_no_water.select('same residue as within 12 of ligand', ligand=lig_coords) + prot_alpha_c = prot_valid_chains.select('calpha') + prot_pocket_alpha_c = prot_valid_pocket.select('calpha') + alpha_c_sec_features = None + prot_pocket_alpha_c_sec_features = None + alpha_c_coords, c_coords, n_coords, complete_residues = [], [], [], [] # complete_residue means a residue has alpha_c,beta_c,and ,N + + if prot_graph_type.startswith('atom'): + m_prot = prot_valid_pocket if prot_graph_type.endswith('pocket') else prot_valid_chains + sec_features = None + prot_coords, prot_features = featurizer.get_features(m_prot) + prot_edges = get_bonded_edges_obmol(m_prot) if protcut is None else None + prot_node_type = lig_atom_type_obmol(m_prot) + + elif prot_graph_type.startswith('residue'): + alpha_c_sec_features = None + prot_pocket_alpha_c_sec_features = None + m_prot = prot_pocket_alpha_c if prot_graph_type.endswith('pocket') else prot_alpha_c + m_prot_complete = prot_valid_pocket if prot_graph_type.endswith('pocket') else prot_valid_chains + sec_features = prot_pocket_alpha_c_sec_features if prot_graph_type.endswith('pocket') else alpha_c_sec_features + + prot_coords, prot_features = prot_alpha_c_featurizer(m_prot) + prot_node_type = prot_residue_type(m_prot) + prot_edges = None + hv = m_prot_complete.getHierView() + for chain in hv: + for i, residue in enumerate(chain): + alpha_c_coord, c_coord, n_coord = None, None, None + for atom in residue: + if atom.getName() == 'CA': + alpha_c_coord = atom.getCoords() + if atom.getName() == 'C': + c_coord = atom.getCoords() + if atom.getName() == 'N': + n_coord = atom.getCoords() + + if alpha_c_coord is not None and c_coord is not None and n_coord is not None: + alpha_c_coords.append(alpha_c_coord) + c_coords.append(c_coord) + n_coords.append(n_coord) + complete_residues.append(True) + else: + complete_residues.append(False) + assert len(complete_residues) == len(prot_coords) + + prot_coords = prot_coords[complete_residues] + prot_features = prot_features[complete_residues] + prot_node_type = prot_node_type[complete_residues] + if sec_features is not None: + sec_features = sec_features[complete_residues] + assert len(sec_features) == len(prot_coords) + + assert len(alpha_c_coords) == len(prot_coords) + assert len(c_coords) == len(prot_coords) + assert len(n_coords) == len(prot_coords) + + else: + raise ValueError("error prot_graph_type") + + return lig_coords, lig_features, lig_edges, lig_node_type, \ + prot_coords, prot_features, prot_edges, prot_node_type, sec_features,\ + np.array(alpha_c_coords), np.array(c_coords), np.array(n_coords) + +def read_ligands_chembl_smina_multi_pose(name, valid_ligand_index, dataset_path, ligcut, lig_type='openbabel', top_N=2, + docking_type='site_specific'): + valid_lig_multi_coords_list, valid_lig_features_list, valid_lig_edges_list, valid_lig_node_type_list, valid_index_list = [], [], [], [], [] + + for index, valid in enumerate(valid_ligand_index): + if docking_type == 'site_specific': + lig_paths_mol2 = [os.path.join(dataset_path, name, 'ligand_smina_poses', f'{index}.mol2')] + elif docking_type == 'blind': + lig_paths_mol2 = [os.path.join(dataset_path, name, 'ligand_smina_poses', f'{index}_blind.mol2')] + elif docking_type == 'all': + lig_paths_mol2 = [os.path.join(dataset_path, name, 'ligand_smina_poses', f'{index}.mol2')] +\ + [os.path.join(dataset_path, name, 'ligand_smina_poses', f'{index}_blind.mol2')] + + if valid: + if lig_type == 'openbabel': + lig_multi_coords = [] + previou_atom_num = -1 + for lig_path_mol2 in lig_paths_mol2: + m_lig_iter = pybel.readfile('mol2', lig_path_mol2) + c_m_lig = 0 + while c_m_lig < top_N: + try: + m_lig = next(m_lig_iter) + lig_coords, lig_features = featurizer.get_features(m_lig) + if previou_atom_num != -1: + assert len(lig_coords) == previou_atom_num + else: + previou_atom_num == len(lig_coords) + lig_edges = get_bonded_edges_obmol(m_lig) + lig_node_type = lig_atom_type_obmol(m_lig) + lig_multi_coords.append(lig_coords) + c_m_lig += 1 + except: + print(f'{lig_path_mol2} only has {c_m_lig} poses') + break + + valid_lig_multi_coords_list.append(lig_multi_coords) + valid_lig_features_list.append(lig_features) + valid_lig_edges_list.append(lig_edges) + valid_lig_node_type_list.append(lig_node_type) + valid_index_list.append(index) + + return valid_lig_multi_coords_list, valid_lig_features_list, valid_lig_edges_list, valid_lig_node_type_list, valid_index_list + + +def read_ligands_chembl_smina(name, valid_ligand_index, dataset_path, ligcut, lig_type='openbabel',docking_type='site_specific'): + valid_lig_coords_list, valid_lig_features_list, valid_lig_edges_list, valid_lig_node_type_list, valid_index_list = [], [], [], [], [] + + for index, valid in enumerate(valid_ligand_index): + lig_path_mol2 = os.path.join(dataset_path, name, 'ligand_smina_poses', f'{index}.mol2') + if docking_type == 'blind': + lig_path_mol2 = os.path.join(dataset_path, name, 'ligand_smina_poses', f'{index}_blind.mol2') + if valid: + if lig_type == 'openbabel': + try: + m_lig = next(pybel.readfile('mol2', lig_path_mol2)) + except: + print(lig_path_mol2) + lig_coords, lig_features = featurizer.get_features(m_lig) + lig_edges = get_bonded_edges_obmol(m_lig) + lig_node_type = lig_atom_type_obmol(m_lig) + + valid_lig_coords_list.append(lig_coords) + valid_lig_features_list.append(lig_features) + valid_lig_edges_list.append(lig_edges) + valid_lig_node_type_list.append(lig_node_type) + valid_index_list.append(index) + elif lig_type == 'rdkit': + m_lig = read_rdmol(lig_path_mol2) + conf = m_lig.GetConformer() + + lig_coords, lig_features = conf.GetPositions(), lig_atom_featurizer_rdmol(m_lig) + lig_edges = get_bonded_edges_rdmol(m_lig) + lig_node_type = lig_atom_type_rdmol(m_lig) + + valid_lig_coords_list.append(lig_coords) + valid_lig_features_list.append(lig_features) + valid_lig_edges_list.append(lig_edges) + valid_lig_node_type_list.append(lig_node_type) + valid_index_list.append(index) + + return valid_lig_coords_list, valid_lig_features_list, valid_lig_edges_list, valid_lig_node_type_list, valid_index_list + +def read_ligands(name, dataset_path, ligcut, lig_type='openbabel'): + #########################Read Ligand######################################################## + lig_path_sdf = os.path.join(dataset_path, name, 'visualize_dir', 'total_vs.sdf') + valid_lig_coords_list, valid_lig_features_list, valid_lig_edges_list, valid_lig_node_type_list, valid_index_list = [], [], [], [], [] + if lig_type == 'openbabel': + m_ligs = pybel.readfile('sdf', lig_path_sdf) + for index, m_lig in enumerate(m_ligs): + try: + lig_coords, lig_features = featurizer.get_features(m_lig) + lig_edges = get_bonded_edges_obmol(m_lig) + lig_node_type = lig_atom_type_obmol(m_lig) + + valid_lig_coords_list.append(lig_coords) + valid_lig_features_list.append(lig_features) + valid_lig_edges_list.append(lig_edges) + valid_lig_node_type_list.append(lig_node_type) + valid_index_list.append(index) + except: + print(f'{index} error') + elif lig_type == 'rdkit': + supplier = Chem.SDMolSupplier(lig_path_sdf, sanitize=True, removeHs=False) + for index, m_lig in enumerate(supplier): + try: + conf = m_lig.GetConformer() + lig_coords, lig_features = conf.GetPositions(), lig_atom_featurizer_rdmol(m_lig) + lig_edges = get_bonded_edges_rdmol(m_lig) + lig_node_type = lig_atom_type_rdmol(m_lig) + + valid_lig_coords_list.append(lig_coords) + valid_lig_features_list.append(lig_features) + valid_lig_edges_list.append(lig_edges) + valid_lig_node_type_list.append(lig_node_type) + valid_index_list.append(index) + except: + print(f'{index} error') + + return valid_lig_coords_list, valid_lig_features_list, valid_lig_edges_list, valid_lig_node_type_list, valid_index_list + +def read_casf_ligands(name, dataset_path, ligcut, lig_type='openbabel'): + lig_files = os.listdir(os.path.join(dataset_path, name)) + assert lig_type == 'openbabel' + lig_multi_name_list, lig_multi_coords_list, lig_features_list, lig_edges_list, lig_node_type_list = [], [], [], [], [] + for lig_file in lig_files: + lig_name = lig_file.split('_')[-1][:4] + file_type = lig_file.split('.')[-1] + lig_path = os.path.join(dataset_path, name, lig_file) + m_ligs = pybel.readfile(file_type, lig_path) + + multi_coords, multi_names = [], [] + for index, m_lig in enumerate(m_ligs): + lig_coords, lig_features = featurizer.get_features(m_lig) + if index == 0: + lig_edges = get_bonded_edges_obmol(m_lig) + lig_node_type = lig_atom_type_obmol(m_lig) + multi_coords.append(lig_coords) + multi_names.append(f'{lig_name}_ligand_{index+1}') + + lig_multi_name_list.append(multi_names) + lig_multi_coords_list.append(multi_coords) + lig_features_list.append(lig_features) + lig_edges_list.append(lig_edges) + lig_node_type_list.append(lig_node_type) + + return lig_multi_name_list, lig_multi_coords_list, lig_features_list, lig_edges_list, lig_node_type_list + +def read_proteins(name, dataset_path, prot_graph_type, protcut): + #########################Read Protein######################################################## + try: + prot_valid_chains = parsePDB(os.path.join(dataset_path, name, f'{name}_valid_chains.pdb')) + except: + raise ValueError(os.path.join(dataset_path, name, f'{name}_valid_chains.pdb')) + prot_alpha_c = prot_valid_chains.select('calpha') + alpha_c_coords, c_coords, n_coords = [], [], [] + # writePDB(os.path.join(dataset_path, name, f'{name}_valid_chains.pdb'), prot_valid_chains) + + if prot_graph_type.startswith('atom'): + prot_path = os.path.join(dataset_path, name, f'{name}_{graph_type_filename[prot_graph_type]}') + m_prot = next(pybel.readfile('pdb', prot_path)) + sec_features = None + prot_coords_valid, prot_features_valid = featurizer.get_features(m_prot) + prot_edges = get_bonded_edges_obmol(m_prot) if protcut is None else None + prot_node_type = lig_atom_type_obmol(m_prot) + + elif prot_graph_type.startswith('residue'): + alpha_c_sec_features = None + m_prot = prot_alpha_c + m_prot_complete = prot_valid_chains + sec_features = alpha_c_sec_features + + prot_coords, prot_features = prot_alpha_c_featurizer(m_prot) + prot_node_type = prot_residue_type(m_prot) + prot_edges = None + hv = m_prot_complete.getHierView() + index = 0 + valid_index, prot_coords_valid, prot_features_valid = [], [], [] + for chain in hv: + for i, residue in enumerate(chain): + alpha_c_coord, c_coord, n_coord = None, None, None + for atom in residue: + if atom.getName() == 'CA': + alpha_c_coord = atom.getCoords() + + if atom.getName() == 'C': + c_coord = atom.getCoords() + + if atom.getName() == 'N': + n_coord = atom.getCoords() + + if alpha_c_coord is not None and c_coord is not None and n_coord is not None: + alpha_c_coords.append(alpha_c_coord) + c_coords.append(c_coord) + n_coords.append(n_coord) + valid_index.append(index) + index += 1 + + prot_coords_valid = prot_coords[valid_index] + prot_features_valid = prot_features[valid_index] + + else: + raise ValueError("error prot_graph_type") + + return prot_coords_valid, prot_features_valid, prot_edges, prot_node_type, sec_features,\ + np.array(alpha_c_coords), np.array(c_coords), np.array(n_coords),\ + + +def read_molecules(name, dataset_path, prot_graph_type, ligcut, protcut, lig_type='openbabel',init_type='redock_init', + chain_cut=5.0, p2rank_base=None, binding_site_type='ligand_center', LAS_mask=True, + keep_hs_before_rdkit_generate=False, rd_gen_maxIters=200): + #########################Read Ligand######################################################## + lig_path_mol2 = os.path.join(dataset_path, name, f'{name}_ligand.mol2') + lig_path_sdf = os.path.join(dataset_path, name, f'{name}_ligand.sdf') + if lig_type == 'openbabel': + m_lig = next(pybel.readfile('mol2', lig_path_mol2)) + lig_coords, lig_features = featurizer.get_features(m_lig) + lig_edges = get_bonded_edges_obmol(m_lig) + lig_node_type = lig_atom_type_obmol(m_lig) + elif lig_type == 'rdkit': + m_lig = read_rdmol(lig_path_sdf, sanitize=True, remove_hs=True) + if m_lig == None: # read mol2 file if sdf file cannot be sanitized + m_lig = read_rdmol(lig_path_mol2, sanitize=True, remove_hs=True) + + conf = m_lig.GetConformer() + lig_coords, lig_features = conf.GetPositions(), lig_atom_featurizer_rdmol(m_lig) + lig_edges = get_bonded_edges_rdmol(m_lig) + lig_node_type = lig_atom_type_rdmol(m_lig) + + #########################Get Ligand Rdkit Init Coordinates################################### + if init_type == 'rdkit_init': + rd_lig = read_rdmol(lig_path_sdf, sanitize=True, remove_hs=not keep_hs_before_rdkit_generate) + if rd_lig == None: # read mol2 file if sdf file cannot be sanitized + rd_lig = read_rdmol(lig_path_mol2, sanitize=True, remove_hs=not keep_hs_before_rdkit_generate) + try: + lig_init_coords = get_rdkit_coords(rd_lig, sanitize=True, remove_hs=True, maxIters=rd_gen_maxIters) + except Exception as e: + lig_init_coords = lig_coords + with open(f'temp_create_dataset_rdkit_timesplit_no_lig_or_rec_overlap_train_remove_hs_before_generate_{not keep_hs_before_rdkit_generate}.log', 'a') as f: + f.write('Generating RDKit conformer failed for \n') + f.write(name) + f.write('\n') + f.write(str(e)) + f.write('\n') + f.flush() + + assert len(lig_init_coords) == len(lig_coords) + + rdlig_node_type = lig_atom_type_rdmol(rd_lig) + + # remove all h + if lig_type == 'openbabel': + lig_init_coords = lig_init_coords[rdlig_node_type != 1] + try: + if len(lig_init_coords)!=len(lig_coords): + raise ValueError('{} {}!={}'.format(name, len(lig_init_coords), len(lig_coords))) + except ValueError as e: + print("error raise:", repr(e)) + raise + elif init_type == 'redock_init': + lig_init_coords = lig_coords + elif init_type == 'random_init': + lig_init_coords = np.random.randn(len(lig_coords),3) + else: + lig_init_coords = None + + # random location and orientation + if lig_init_coords is not None: + rot_T, rot_b = random_rotation_translation() + mean_to_remove = lig_init_coords.mean(axis=0, keepdims=True) + lig_init_coords = (rot_T @ (lig_init_coords - mean_to_remove).T).T + rot_b + + #########################Read Protein######################################################## + if os.path.exists(os.path.join(dataset_path, name, f'{name}_protein_processed.pdb')): + prot_complex = parsePDB(os.path.join(dataset_path, name, f'{name}_protein_processed.pdb')) + else: + prot_complex = parsePDB(os.path.join(dataset_path, name, f'{name}_protein.pdb')) + prot_structure_no_water = prot_complex.select('protein') + if chain_cut is not None: + prot_valid_chains = prot_structure_no_water.select(f'same chain as within {chain_cut} of ligand', ligand=lig_coords) + else: + prot_valid_chains = prot_structure_no_water + + prot_valid_pocket = prot_structure_no_water.select('same residue as within 12 of ligand', ligand=lig_coords) + try: + prot_alpha_c = prot_valid_chains.select('calpha') + prot_pocket_alpha_c = prot_valid_pocket.select('calpha') + except: + raise ValueError(f'{name} process pdb error') + alpha_c_sec_features = None + prot_pocket_alpha_c_sec_features = None + alpha_c_coords, c_coords, n_coords = [], [], [] + writePDB(os.path.join(dataset_path, name, f'{name}_valid_chains.pdb'), prot_valid_chains) + writePDB(os.path.join(dataset_path, name, f'{name}_valid_pocket.pdb'), prot_valid_pocket) + + if prot_graph_type.startswith('atom'): + prot_path = os.path.join(dataset_path, name, f'{name}_{graph_type_filename[prot_graph_type]}') + m_prot = next(pybel.readfile('pdb', prot_path)) + sec_features = None + prot_coords_valid, prot_features_valid = featurizer.get_features(m_prot) + prot_edges = get_bonded_edges_obmol(m_prot) if protcut is None else None + prot_node_type = lig_atom_type_obmol(m_prot) + + elif prot_graph_type.startswith('residue'): + alpha_c_sec_features = None + prot_pocket_alpha_c_sec_features = None + m_prot = prot_pocket_alpha_c if prot_graph_type.endswith('pocket') else prot_alpha_c + m_prot_complete = prot_valid_pocket if prot_graph_type.endswith('pocket') else prot_valid_chains + sec_features = prot_pocket_alpha_c_sec_features if prot_graph_type.endswith('pocket') else alpha_c_sec_features + + prot_coords, prot_features = prot_alpha_c_featurizer(m_prot) + prot_node_type = prot_residue_type(m_prot) + prot_edges = None + hv = m_prot_complete.getHierView() + index = 0 + valid_index, prot_coords_valid, prot_features_valid = [], [], [] + for chain in hv: + for i, residue in enumerate(chain): + alpha_c_coord, c_coord, n_coord = None, None, None + for atom in residue: + if atom.getName() == 'CA': + alpha_c_coord = atom.getCoords() + + if atom.getName() == 'C': + c_coord = atom.getCoords() + + if atom.getName() == 'N': + n_coord = atom.getCoords() + + if alpha_c_coord is not None and c_coord is not None and n_coord is not None: + alpha_c_coords.append(alpha_c_coord) + c_coords.append(c_coord) + n_coords.append(n_coord) + valid_index.append(index) + index += 1 + + prot_coords_valid = prot_coords[valid_index] + prot_features_valid = prot_features[valid_index] + + else: + raise ValueError("error prot_graph_type") + + ############################### Read Binding Site ########################################## + if binding_site_type == 'p2rank': + p2rank_result_path = os.path.join(p2rank_base, f'{name}_valid_chains.pdb_predictions.csv') + df = pd.read_csv(p2rank_result_path, usecols= [' center_x',' center_y',' center_z']) + possible_binding_sites = df.values + ligand_center = lig_coords.mean(axis=0) + if len(possible_binding_sites) == 0: + binding_site = ligand_center + else: + binding_site_index = ((possible_binding_sites - ligand_center) ** 2).sum(axis=1).argmin() + binding_site = possible_binding_sites[binding_site_index] + + elif binding_site_type == 'ligand_center': + binding_site = lig_coords.mean(axis=0) + + ############################### Get LAS Mask ########################################## + if LAS_mask: + assert lig_type == 'rdkit' + lig_LAS_mask = get_LAS_distance_constraint_mask(m_lig) + else: + lig_LAS_mask = None + + return lig_coords, lig_features, lig_edges, lig_node_type, lig_init_coords, \ + prot_coords_valid, prot_features_valid, prot_edges, prot_node_type, sec_features,\ + np.array(alpha_c_coords), np.array(c_coords), np.array(n_coords),\ + binding_site.reshape(1,-1), lig_LAS_mask + + +def read_molecules_inference(lig_path, protein_path, prot_graph_type, chain_cut=5.0): + #########################Read Ligand######################################################## + m_lig = next(pybel.readfile(lig_path.split('.')[-1], lig_path)) + lig_coords, lig_features = featurizer.get_features(m_lig) + lig_edges = get_bonded_edges_obmol(m_lig) + lig_node_type = lig_atom_type_obmol(m_lig) + + #########################Read Protein######################################################## + prot_complex = parsePDB(protein_path) + prot_structure_no_water = prot_complex.select('protein') + if chain_cut is not None: + prot_valid_chains = prot_structure_no_water.select(f'same chain as within {chain_cut} of ligand', + ligand=lig_coords) + else: + prot_valid_chains = prot_structure_no_water + + prot_valid_pocket = prot_structure_no_water.select('same residue as within 12 of ligand', ligand=lig_coords) + prot_alpha_c = prot_valid_chains.select('calpha') + prot_pocket_alpha_c = prot_valid_pocket.select('calpha') + + alpha_c_coords, c_coords, n_coords = [], [], [] + + alpha_c_sec_features,prot_pocket_alpha_c_sec_features = None, None + m_prot = prot_pocket_alpha_c if prot_graph_type.endswith('pocket') else prot_alpha_c + m_prot_complete = prot_valid_pocket if prot_graph_type.endswith('pocket') else prot_valid_chains + sec_features = prot_pocket_alpha_c_sec_features if prot_graph_type.endswith('pocket') else alpha_c_sec_features + + prot_coords, prot_features = prot_alpha_c_featurizer(m_prot) + prot_node_type = prot_residue_type(m_prot) + prot_edges = None + hv = m_prot_complete.getHierView() + index = 0 + valid_index, prot_coords_valid, prot_features_valid, ca_res_number_valid, residue_name_valid, chain_index_valid = [], [], [], [], [], [] + for chain in hv: + for i, residue in enumerate(chain): + alpha_c_coord, c_coord, n_coord = None, None, None + ca_res_number = residue.getResnums()[0] + residue_name = residue.getResname() + chain_index = residue.getChid() + # input(ca_res_number) + # input(residue_name) + for atom in residue: + if atom.getName() == 'CA': + alpha_c_coord = atom.getCoords() + + if atom.getName() == 'C': + c_coord = atom.getCoords() + + if atom.getName() == 'N': + n_coord = atom.getCoords() + + if alpha_c_coord is not None and c_coord is not None and n_coord is not None: + alpha_c_coords.append(alpha_c_coord) + c_coords.append(c_coord) + n_coords.append(n_coord) + valid_index.append(index) + ca_res_number_valid.append(ca_res_number) + residue_name_valid.append(residue_name) + chain_index_valid.append(chain_index) + index += 1 + + prot_coords_valid = alpha_c_coords + ResIndex_valid = [ResDict.get(ResName,UNKOWN_RES) for ResName in residue_name_valid] + prot_node_type = torch.tensor(ResIndex_valid,dtype=torch.int64) + prot_features_valid = torch.tensor(np.eye(UNKOWN_RES + 1)[ResIndex_valid]) + + return lig_coords, lig_features, lig_edges, lig_node_type, \ + prot_coords_valid, prot_features_valid, prot_edges, prot_node_type, sec_features, \ + np.array(alpha_c_coords), np.array(c_coords), np.array(n_coords), ca_res_number_valid, chain_index_valid + +def get_ligand_smiles(name, dataset_path,): + lig_path_mol2 = os.path.join(dataset_path, name, f'{name}_ligand.mol2') + lig_path_sdf = os.path.join(dataset_path, name, f'{name}_ligand.sdf') + m_lig = read_rdmol(lig_path_sdf, sanitize=True, remove_hs=True) + if m_lig == None: # read mol2 file if sdf file cannot be sanitized + m_lig = read_rdmol(lig_path_mol2, sanitize=True, remove_hs=True) + + sm = Chem.MolToSmiles(m_lig) + m_sm_order = list(m_lig.GetPropsAsDict(includePrivate=True, includeComputed=True)['_smilesAtomOutputOrder']) + + sm2m_order = [0] * len(m_sm_order) + for index, order in enumerate(m_sm_order): + sm2m_order[order] = index + + return sm, sm2m_order + +def get_protein_fasta(name, dataset_path,): + try: + prot_valid_chains = parsePDB(os.path.join(dataset_path, name, f'{name}_valid_chains.pdb')) + except: + raise ValueError(f'{name} error!') + hv = prot_valid_chains.getHierView() + index = 0 + valid_index, prot_coords_valid, prot_features_valid = [], [], [] + alpha_c_coords, c_coords, n_coords = [], [], [] + fasta_list = [] + for chain in hv: + fasta_list.append(chain.getSequence()) + for i, residue in enumerate(chain): + alpha_c_coord, c_coord, n_coord = None, None, None + for atom in residue: + if atom.getName() == 'CA': + alpha_c_coord = atom.getCoords() + + if atom.getName() == 'C': + c_coord = atom.getCoords() + + if atom.getName() == 'N': + n_coord = atom.getCoords() + + if alpha_c_coord is not None and c_coord is not None and n_coord is not None: + alpha_c_coords.append(alpha_c_coord) + c_coords.append(c_coord) + n_coords.append(n_coord) + valid_index.append(index) + index += 1 + + return fasta_list, valid_index + +def prot_p2rank_feats(p2rank_result_path, p2rank_feats_tpye='zscore', pocket_cut=10): + df = pd.read_csv(p2rank_result_path) + df.columns = df.columns.str.strip() + residue_zscores, residue_pocket_idxs = df[p2rank_feats_tpye].values, df['pocket'].values + feat_len = pocket_cut + 2 + p2rank_feats = torch.zeros(len(residue_zscores), feat_len) + for index, residue_zscore in enumerate(residue_zscores): + pocket_idx = residue_pocket_idxs[index] + if pocket_idx == 0 : + p2rank_feats[index, feat_len - 1] = residue_zscore + elif pocket_idx > pocket_cut : + p2rank_feats[index, feat_len - 2] = residue_zscore + else: + p2rank_feats[index, pocket_idx - 1] = residue_zscore + + return p2rank_feats + +def get_p2rank_feats(name, dataset_path, p2rank_base=None, p2rank_feats_tpye='zscore', pocket_cut=10): + try: + prot_valid_chains = parsePDB(os.path.join(dataset_path, name, f'{name}_valid_chains.pdb')) + except: + raise ValueError(f'{name} error!') + prot_alpha_c = prot_valid_chains.select('calpha') + alpha_c_coords, c_coords, n_coords = [], [], [] + + p2rank_result_path = os.path.join(p2rank_base, f'{name}_valid_chains.pdb_residues.csv') + p2rank_features = prot_p2rank_feats(p2rank_result_path, pocket_cut=pocket_cut, p2rank_feats_tpye=p2rank_feats_tpye) + prot_coords, prot_features = prot_alpha_c_featurizer(prot_alpha_c) + + try: + assert len(p2rank_features) == len(prot_features) + except: + # print(f'p2rank protein number, {len(p2rank_features)}') + # print(f'prot_features protein number, {len(prot_features)}') + # raise ValueError(f'p2rank length error, {name}') + with open('p2rank_feats_error.txt','a') as f: + f.write(f'{name}\n') + return torch.zeros(len(prot_features), pocket_cut + 2) + + hv = prot_valid_chains.getHierView() + index = 0 + valid_index, prot_coords_valid, prot_features_valid = [], [], [] + for chain in hv: + for i, residue in enumerate(chain): + alpha_c_coord, c_coord, n_coord = None, None, None + for atom in residue: + if atom.getName() == 'CA': + alpha_c_coord = atom.getCoords() + + if atom.getName() == 'C': + c_coord = atom.getCoords() + + if atom.getName() == 'N': + n_coord = atom.getCoords() + + if alpha_c_coord is not None and c_coord is not None and n_coord is not None: + alpha_c_coords.append(alpha_c_coord) + c_coords.append(c_coord) + n_coords.append(n_coord) + valid_index.append(index) + index += 1 + + p2rank_features_valid = p2rank_features[valid_index] + + return p2rank_features_valid + +def binarize(x): + return torch.where(x > 0, torch.ones_like(x), torch.zeros_like(x)) + +#adj - > n_hops connections adj +def n_hops_adj(adj, n_hops): + adj_mats = [torch.eye(adj.size(0), dtype=torch.long, device=adj.device), binarize(adj + torch.eye(adj.size(0), dtype=torch.long, device=adj.device))] + + for i in range(2, n_hops+1): + adj_mats.append(binarize(adj_mats[i-1] @ adj_mats[1])) + extend_mat = torch.zeros_like(adj) + + for i in range(1, n_hops+1): + extend_mat += (adj_mats[i] - adj_mats[i-1]) * i + + return extend_mat + +def get_LAS_distance_constraint_mask(mol): + # Get the adj + adj = Chem.GetAdjacencyMatrix(mol) + adj = torch.from_numpy(adj) + extend_adj = n_hops_adj(adj,2) + # add ring + ssr = Chem.GetSymmSSSR(mol) + for ring in ssr: + # print(ring) + for i in ring: + for j in ring: + if i==j: + continue + else: + extend_adj[i][j]+=1 + # turn to mask + mol_mask = binarize(extend_adj) + return mol_mask + +def get_lig_graph_geodiff(lig_coords, lig_features, lig_node_type, lig_edges): + g_lig = dgl.DGLGraph() + + num_atoms_lig = len(lig_coords) # number of ligand atom_level + g_lig.add_nodes(num_atoms_lig) + g_lig.ndata['h'] = torch.from_numpy(lig_features) if isinstance(lig_features, np.ndarray) else lig_features + g_lig.ndata['node_type'] = lig_node_type # schnet\mgcn features + + edges = lig_edges + src_ls, dst_ls, bond_type = list(zip(*edges)) + src_ls, dst_ls = np.array(src_ls), np.array(dst_ls) + + g_lig.add_edges(src_ls, dst_ls) + g_lig.ndata['pos'] = torch.tensor(lig_coords, dtype=torch.float) + g_lig.edata['bond_type'] = torch.tensor(bond_type, dtype=torch.int64) + + return g_lig + +def get_lig_multi_pose_graph_equibind(lig_multi_coords, lig_features, lig_node_type, max_neighbors=None, cutoff=5.0): + multi_graphs = [] + for lig_coords in lig_multi_coords: + multi_graphs.append(get_lig_graph_equibind(lig_coords, lig_features, lig_node_type, max_neighbors, cutoff)) + + return multi_graphs + +def get_lig_graph_equibind(lig_coords, lig_features, lig_edges, lig_node_type, max_neighbors=None, cutoff=5.0): + + num_nodes = lig_coords.shape[0] + assert lig_coords.shape[1] == 3 + distance = spatial.distance_matrix(lig_coords, lig_coords) + + src_list = [] + dst_list = [] + dist_list = [] + mean_norm_list = [] + for i in range(num_nodes): + dst = list(np.where(distance[i, :] < cutoff)[0]) + dst.remove(i) + if max_neighbors != None and len(dst) > max_neighbors: + dst = list(np.argsort(distance[i, :]))[1: max_neighbors + 1] # closest would be self loop + if len(dst) == 0: + dst = list(np.argsort(distance[i, :]))[1:2] # closest would be the index i itself > self loop + print( + f'The lig_radius {cutoff} was too small for one lig atom such that it had no neighbors. So we connected {i} to the closest other lig atom {dst}') + assert i not in dst + src = [i] * len(dst) + src_list.extend(src) + dst_list.extend(dst) + valid_dist = list(distance[i, dst]) + dist_list.extend(valid_dist) + valid_dist_np = distance[i, dst] + sigma = np.array([1., 2., 5., 10., 30.]).reshape((-1, 1)) + weights = softmax(- valid_dist_np.reshape((1, -1)) ** 2 / sigma, axis=1) # (sigma_num, neigh_num) + assert weights[0].sum() > 1 - 1e-2 and weights[0].sum() < 1.01 + diff_vecs = lig_coords[src, :] - lig_coords[dst, :] # (neigh_num, 3) + mean_vec = weights.dot(diff_vecs) # (sigma_num, 3) + denominator = weights.dot(np.linalg.norm(diff_vecs, axis=1)) # (sigma_num,) + mean_vec_ratio_norm = np.linalg.norm(mean_vec, axis=1) / denominator # (sigma_num,) + + mean_norm_list.append(mean_vec_ratio_norm) + assert len(src_list) == len(dst_list) + assert len(dist_list) == len(dst_list) + graph = dgl.graph((torch.tensor(src_list), torch.tensor(dst_list)), num_nodes=num_nodes, idtype=torch.int32) + + graph.ndata['h'] = torch.from_numpy(lig_features) if isinstance(lig_features, np.ndarray) else lig_features + graph.ndata['node_type'] = lig_node_type # schnet\mgcn features + graph.edata['e'] = distance_featurizer(dist_list, 0.75) # avg distance = 1.3 So divisor = (4/7)*1.3 = ~0.75 + graph.ndata['pos'] = torch.from_numpy(np.array(lig_coords).astype(np.float32)) + graph.ndata['mu_r_norm'] = torch.from_numpy(np.array(mean_norm_list).astype(np.float32)) + + if lig_edges is not None: + edge_src_dst_2_edge_index = {} + for idx, (s, d) in enumerate(zip(src_list, dst_list)): + edge_src_dst_2_edge_index[(s, d)] = idx + bond_src_ls, bond_dst_ls, bond_type = list(zip(*lig_edges)) + + bond_edge_idx = [] + for bs, bd in zip(bond_src_ls, bond_dst_ls): + bond_edge_idx.append(edge_src_dst_2_edge_index[(bs, bd)]) + + graph.edata['bond_type'] = torch.zeros(len(src_list), len(bond_type[0])) + graph.edata['bond_type'][bond_edge_idx] = torch.tensor(bond_type).to(torch.float32) + + return graph + +def get_lig_graph(lig_coords,lig_features, lig_edges, lig_node_type, cutoff=None): + g_lig = dgl.DGLGraph() + + num_atoms_lig = len(lig_coords) # number of ligand atom_level + g_lig.add_nodes(num_atoms_lig) + g_lig.ndata['h'] = torch.from_numpy(lig_features) if isinstance(lig_features, np.ndarray) else lig_features + g_lig.ndata['node_type'] = lig_node_type # schnet\mgcn features + dis_matrix_lig = spatial.distance_matrix(lig_coords, lig_coords) + if cutoff is None: + edges = lig_edges + src_ls, dst_ls, bond_type = list(zip(*edges)) + src_ls, dst_ls = np.array(src_ls), np.array(dst_ls) + else: + node_idx = np.where( (dis_matrix_lig < cutoff) & (dis_matrix_lig!=0) ) # no self-loop + src_ls = node_idx[0] + dst_ls = node_idx[1] + g_lig.add_edges(src_ls, dst_ls) + lig_d = torch.tensor(dis_matrix_lig[src_ls, dst_ls], dtype=torch.float).view(-1, 1) + g_lig.edata['distance'] = lig_d + g_lig.edata['e'] = lig_d * 0.1 # g.edata['e'] ~ (n_bond1+n_bond2) * k + g_lig.ndata['pos'] = torch.tensor(lig_coords, dtype=torch.float) + D3_info = bond_feature(g_lig) + g_lig.edata['e'] = torch.cat([g_lig.edata['e'], D3_info], dim=-1) + g_lig.edata['bond_type'] = torch.tensor(bond_type,dtype=torch.int64) + # g_lig.ndata.pop('pos') + assert not torch.any(torch.isnan(D3_info)) + return g_lig + +def get_prot_atom_graph(prot_coords, prot_features, prot_edges, prot_node_type, cutoff=None): + g_prot = dgl.DGLGraph() + num_atoms_prot = len(prot_coords) + g_prot.add_nodes(num_atoms_prot) + g_prot.ndata['h'] = torch.from_numpy(prot_features) if isinstance(prot_features, np.ndarray) else prot_features + g_prot.ndata['node_type'] = prot_node_type # schnet\mgcn features + dis_matrix_lig = spatial.distance_matrix(prot_coords, prot_coords) + if cutoff is None: + edges = prot_edges + src_ls, dst_ls, bond_type = list(zip(*edges)) + src_ls, dst_ls = np.array(src_ls), np.array(dst_ls) + else: + node_idx = np.where( (dis_matrix_lig < cutoff) & (dis_matrix_lig!=0) ) # no self-loop + src_ls = node_idx[0] + dst_ls = node_idx[1] + g_prot.add_edges(src_ls, dst_ls) + prot_d = torch.tensor(dis_matrix_lig[src_ls, dst_ls], dtype=torch.float).view(-1, 1) + g_prot.edata['distance'] = prot_d + g_prot.edata['e'] = prot_d * 0.1 # g.edata['e'] ~ (n_bond1+n_bond2) * k + g_prot.ndata['pos'] = torch.tensor(prot_coords, dtype=torch.float) + D3_info = bond_feature(g_prot) + g_prot.edata['e'] = torch.cat([g_prot.edata['e'], D3_info], dim=-1) + g_prot.edata['bond_type'] = torch.tensor(bond_type, dtype=torch.int64) + # g_prot.ndata.pop('pos') + assert not torch.any(torch.isnan(D3_info)) + return g_prot + +def distance_featurizer(dist_list, divisor) -> torch.Tensor: + # you want to use a divisor that is close to 4/7 times the average distance that you want to encode + length_scale_list = [1.5 ** x for x in range(15)] + center_list = [0. for _ in range(15)] + + num_edge = len(dist_list) + dist_list = np.array(dist_list) + + transformed_dist = [np.exp(- ((dist_list / divisor) ** 2) / float(length_scale)) + for length_scale, center in zip(length_scale_list, center_list)] + + transformed_dist = np.array(transformed_dist).T + transformed_dist = transformed_dist.reshape((num_edge, -1)) + return torch.from_numpy(transformed_dist.astype(np.float32)) + +def local_coordinate_system_feature(prot_coords, c_alpha_coords, c_coords, n_coords, prot_d, src_ls, dst_ls): + n_i_list, u_i_list, v_i_list = [], [], [] + for i in range(len(prot_coords)): + nitrogen = n_coords[i] + c_alpha = c_alpha_coords[i] + carbon = c_coords[i] + u_i = (nitrogen - c_alpha) / np.linalg.norm(nitrogen - c_alpha) + t_i = (carbon - c_alpha) / np.linalg.norm(carbon - c_alpha) + n_i = np.cross(u_i, t_i) / np.linalg.norm(np.cross(u_i, t_i)) + v_i = np.cross(n_i, u_i) + assert (math.fabs( + np.linalg.norm(v_i) - 1.) < 1e-5), "protein utils protein_to_graph_dips, v_i norm larger than 1" + n_i_list.append(n_i) + u_i_list.append(u_i) + v_i_list.append(v_i) + n_i_feat, u_i_feat, v_i_feat = np.stack(n_i_list), np.stack(u_i_list), np.stack(v_i_list) + + edge_feat_ori_list = [] + for i in range(len(prot_d)): + src = src_ls[i] + dst = dst_ls[i] + # place n_i, u_i, v_i as lines in a 3x3 basis matrix + basis_matrix = np.stack((n_i_feat[dst, :], u_i_feat[dst, :], v_i_feat[dst, :]), axis=0) + p_ij = np.matmul(basis_matrix, c_alpha_coords[src, :] - c_alpha_coords[dst, :]) + q_ij = np.matmul(basis_matrix, n_i_feat[src, :]) # shape (3,) + k_ij = np.matmul(basis_matrix, u_i_feat[src, :]) + t_ij = np.matmul(basis_matrix, v_i_feat[src, :]) + s_ij = np.concatenate((p_ij, q_ij, k_ij, t_ij), axis=0) # shape (12,) + edge_feat_ori_list.append(s_ij) + edge_feat_ori_feat = np.stack(edge_feat_ori_list, axis=0) # shape (num_edges, 12) + edge_feat_ori_feat = torch.from_numpy(edge_feat_ori_feat.astype(np.float32)) + c_alpha_edge_feat = torch.cat([distance_featurizer(prot_d, divisor=4), edge_feat_ori_feat],axis=1) # shape (num_edges, 17) + return c_alpha_edge_feat + +def get_prot_alpha_c_graph_equibind(prot_coords, prot_features, prot_node_type, sec_features, + alpha_c_coords, c_coords, n_coords, + max_neighbor=None, cutoff=None): + try: + assert len(alpha_c_coords) == len(prot_coords) + assert len(c_coords) == len(prot_coords) + assert len(n_coords) == len(prot_coords) + except: + raise ValueError(f'{len(alpha_c_coords)} == {len(prot_coords)}, {len(c_coords)} == {len(prot_coords)}, {len(n_coords)} == {len(prot_coords)}') + + g_prot = dgl.DGLGraph() + num_atoms_prot = len(prot_coords) # number of pocket atom_level + g_prot.add_nodes(num_atoms_prot) + + g_prot.ndata['h'] = prot_features + g_prot.ndata['node_type'] = prot_node_type[:num_atoms_prot] + distances = spatial.distance_matrix(prot_coords, prot_coords) + src_list = [] + dst_list = [] + dist_list = [] + mean_norm_list = [] + for i in range(num_atoms_prot): + dst = list(np.where(distances[i, :] < cutoff)[0]) + dst.remove(i) + if max_neighbor != None and len(dst) > max_neighbor: + dst = list(np.argsort(distances[i, :]))[1: max_neighbor + 1] + if len(dst) == 0: + dst = list(np.argsort(distances[i, :]))[1:2] # choose second because first is i itself + print( + f'The c_alpha_cutoff {cutoff} was too small for one c_alpha such that it had no neighbors. So we connected it to the closest other c_alpha') + assert i not in dst + src = [i] * len(dst) + src_list.extend(src) + dst_list.extend(dst) + valid_dist = list(distances[i, dst]) + dist_list.extend(valid_dist) + valid_dist_np = distances[i, dst] + sigma = np.array([1., 2., 5., 10., 30.]).reshape((-1, 1)) + weights = softmax(- valid_dist_np.reshape((1, -1)) ** 2 / sigma, axis=1) # (sigma_num, neigh_num) + assert weights[0].sum() > 1 - 1e-2 and weights[0].sum() < 1.01 + diff_vecs = alpha_c_coords[src, :] - alpha_c_coords[dst, :] # (neigh_num, 3) + mean_vec = weights.dot(diff_vecs) # (sigma_num, 3) + denominator = weights.dot(np.linalg.norm(diff_vecs, axis=1)) # (sigma_num,) + mean_vec_ratio_norm = np.linalg.norm(mean_vec, axis=1) / denominator # (sigma_num,) + mean_norm_list.append(mean_vec_ratio_norm) + assert len(src_list) == len(dst_list) + assert len(dist_list) == len(dst_list) + + g_prot.add_edges(src_list, dst_list) + + g_prot.edata['e'] = local_coordinate_system_feature(prot_coords, alpha_c_coords, c_coords, n_coords, + dist_list, src_list, dst_list) + residue_representatives_loc_feat = torch.from_numpy(alpha_c_coords.astype(np.float32)) + g_prot.ndata['pos'] = residue_representatives_loc_feat + g_prot.ndata['mu_r_norm'] = torch.from_numpy(np.array(mean_norm_list).astype(np.float32)) + return g_prot + +def get_prot_alpha_c_graph_ign(prot_coords, prot_features, prot_node_type, sec_features, cutoff=None): + g_prot = dgl.DGLGraph() + num_atoms_prot = len(prot_coords) # number of pocket atom_level + g_prot.add_nodes(num_atoms_prot) + g_prot.ndata['h'] = torch.from_numpy(prot_features) if isinstance(prot_features, np.ndarray) else prot_features + g_prot.ndata['node_type'] = prot_node_type[:num_atoms_prot] + dis_matrix = spatial.distance_matrix(prot_coords, prot_coords) + node_idx = np.where((dis_matrix < cutoff) & (dis_matrix != 0)) # no self-loop + src_ls = node_idx[0] + dst_ls = node_idx[1] + g_prot.add_edges(src_ls, dst_ls) + g_prot.ndata['pos'] = torch.tensor(prot_coords, dtype=torch.float) + prot_d = torch.tensor(dis_matrix[src_ls, dst_ls], dtype=torch.float).view(-1, 1) + g_prot.edata['distance'] = prot_d + + # g_prot.edata['e'] = prot_d * 0.1 + + # calculate the 3D info for g + D3_info_th = bond_feature(g_prot) + + g_prot.edata['e'] = torch.cat([D3_info_th, prot_d * 0.1], dim=-1) + # g_prot.ndata.pop('pos') + assert not torch.any(torch.isnan(D3_info_th)) + + return g_prot + +def get_interact_graph_fc(lig_coords,prot_coords,cutoff=None): + # get fully connected graph + g_inter = dgl.DGLGraph() + num_atoms_lig = len(lig_coords) + num_atoms_prot = len(prot_coords) + + g_inter.add_nodes(num_atoms_lig + num_atoms_prot) + dis_matrix = spatial.distance_matrix(lig_coords, prot_coords) + node_idx = np.where(dis_matrix > 0) + src_ls = np.concatenate([node_idx[0], node_idx[1] + num_atoms_lig]) + dst_ls = np.concatenate([node_idx[1] + num_atoms_lig, node_idx[0]]) + g_inter.add_edges(src_ls, dst_ls) + # 'd', distance between ligand atom_level and pocket atom_level + inter_dis = np.concatenate([dis_matrix[node_idx[0], node_idx[1]], dis_matrix[node_idx[0], node_idx[1]]]) + inter_d = torch.tensor(inter_dis, dtype=torch.float).view(-1, 1) + g_inter.edata['e'] = inter_d # if add_self_loop=ture, need to modify here6+' + g_inter.ndata['pos'] = torch.cat([torch.tensor(lig_coords, dtype=torch.float),torch.tensor(prot_coords, dtype=torch.float)],dim=0) + return g_inter + +def get_interact_multi_pose_graph_knn(lig_multi_coords, prot_coords, max_neighbor=None, min_neighbor=None, cutoff=None): + multi_graphs = [] + for lig_coords in lig_multi_coords: + multi_graphs.append(get_interact_graph_knn(lig_coords,prot_coords,max_neighbor,min_neighbor,cutoff)) + + return multi_graphs + +def get_interact_graph_knn(lig_coords,prot_coords,max_neighbor=None,min_neighbor=None,cutoff=None): + g_inter = dgl.DGLGraph() + num_atoms_lig = len(lig_coords) + num_atoms_prot = len(prot_coords) + + g_inter.add_nodes(num_atoms_lig + num_atoms_prot) + dis_matrix = spatial.distance_matrix(lig_coords, prot_coords) + + src_list, dst_list, dis_list = [], [], [] + for i in range(num_atoms_lig): + dst = np.where(dis_matrix[i, :] < cutoff)[0] + if max_neighbor != None and len(dst) > max_neighbor: + dst = list(np.argsort(dis_matrix[i, :]))[:max_neighbor] + if min_neighbor != None and len(dst) == 0: + dst = list(np.argsort(dis_matrix[i, :]))[:min_neighbor] + + src = [i] * len(dst) + src_list.extend(src) + dst_list.extend([x + num_atoms_lig for x in dst]) + dis_list.extend(list(dis_matrix[i,dst])) + + for i in range(num_atoms_prot): + dst = list(np.where(dis_matrix[:, i] < cutoff)[0]) + + if max_neighbor != None and len(dst) > max_neighbor: + dst = list(np.argsort(dis_matrix[:, i]))[:max_neighbor] + if min_neighbor != None and len(dst) == 0: + dst = list(np.argsort(dis_matrix[:, i]))[:min_neighbor] # choose second because first is i itself + + src = [i] * len(dst) + src_list.extend([x + num_atoms_lig for x in src]) + dst_list.extend(dst) + dis_list.extend(list(dis_matrix[dst, i])) + + src_ls = np.array(src_list) + dst_ls = np.array(dst_list) + g_inter.add_edges(src_ls, dst_ls) + # 'd', distance between ligand atom_level and pocket atom_level + inter_dis = np.array(dis_list) + inter_d = torch.tensor(inter_dis, dtype=torch.float).view(-1, 1) + + # squared_distance = inter_d ** 2 + # all_sigmas_dist = [1.5 ** x for x in range(15)] + # prot_square_distance_scale = 10.0 + # x_rel_mag = torch.cat([torch.exp(-(squared_distance / prot_square_distance_scale) / sigma) for sigma in + # all_sigmas_dist], dim=-1) + # g_inter.edata['e'] = x_rel_mag + g_inter.edata['d'] = inter_d + return g_inter + +def get_interact_graph_knn_v2(lig_coords,prot_coords,max_neighbor=None,min_neighbor=None,cutoff=None,): + g_inter = dgl.DGLGraph() + num_atoms_lig = len(lig_coords) + num_atoms_prot = len(prot_coords) + + g_inter.add_nodes(num_atoms_lig + num_atoms_prot) + dis_matrix = spatial.distance_matrix(lig_coords, prot_coords) + + src_list, dst_list, dis_list = [], [], [] + for i in range(num_atoms_lig): + dst = np.where(dis_matrix[i, :] < cutoff)[0] + if max_neighbor != None and len(dst) > max_neighbor: + dst = list(np.argsort(dis_matrix[i, :]))[:max_neighbor] + if min_neighbor != None and len(dst) == 0: + dst = list(np.argsort(dis_matrix[i, :]))[:min_neighbor] + + src = [i] * len(dst) + src_list.extend(src) + dst_list.extend([x + num_atoms_lig for x in dst]) + dis_list.extend(list(dis_matrix[i,dst])) + + for i in range(num_atoms_prot): + dst = list(np.where(dis_matrix[:, i] < cutoff)[0]) + + if max_neighbor != None and len(dst) > max_neighbor: + dst = list(np.argsort(dis_matrix[:, i]))[:max_neighbor] + if min_neighbor != None and len(dst) == 0: + dst = list(np.argsort(dis_matrix[:, i]))[:min_neighbor] # choose second because first is i itself + + src = [i] * len(dst) + src_list.extend([x + num_atoms_lig for x in src]) + dst_list.extend(dst) + dis_list.extend(list(dis_matrix[dst, i])) + + src_ls = np.array(src_list) + dst_ls = np.array(dst_list) + g_inter.add_edges(src_ls, dst_ls) + # 'd', distance between ligand atom_level and pocket atom_level + inter_dis = np.array(dis_list) + inter_d = torch.tensor(inter_dis, dtype=torch.float).view(-1, 1) + + squared_distance = inter_d ** 2 + all_sigmas_dist = [1.5 ** x for x in range(15)] + prot_square_distance_scale = 10.0 + x_rel_mag = torch.cat([torch.exp(-(squared_distance / prot_square_distance_scale) / sigma) for sigma in + all_sigmas_dist], dim=-1) + g_inter.edata['e'] = x_rel_mag + g_inter.edata['d'] = inter_d + return g_inter + +def pack_graph_and_labels(lig_graphs, prot_graphs, inter_graphs, labels): + return lig_graphs, prot_graphs, inter_graphs, labels + +SSE_color = {'H':'R','G':'R','I':'R','E':'B','T':'G','S':'W','B':'W',' ':'W'} + +def ExcuteDSSP(dataset_path,name,dssp = '/data/jiaxianyan/anaconda3/bin/mkdssp'): + InPath = os.path.join(dataset_path, name, f'{name}_protein_chains.pdb') + OutPath = os.path.join(dataset_path, name, f'{name}_protein_chains.pdb.dssp') + SSPath = os.path.join(dataset_path, name, f'{name}_protein_chains.pdb.SS') + cmd = '{} -i {} -o {}'.format(dssp,InPath,OutPath) + os.system(cmd) + +def ListToStr(res): + # res is list + Res = '' + for r in res: + Res += r[0]*r[1] + return Res + +def StrToList(res): + # res is string + before, length, Res = 'W',0,[] + for s in res: + if s != before: + Res.append((before, length)) + length = 1 + before = s + else: + length += 1 + Res.append((before, length)) + return Res + +def AllocateIndex(res,BeginIndex=0): + # res is list + str_res = ListToStr(res) + ClusterIndex,Res = BeginIndex,[] + for index in range(len(str_res)): + if index!=0 and str_res[index]!=str_res[index-1]: + ClusterIndex += 1 + Res.append(str(ClusterIndex)+','+str_res[index]) + return Res,ClusterIndex+1 + +def SmoothHiearachical(res,threshod=0): + if threshod==0: + return res + # res is list + Res = [0] * len(res) + if len(res)==1: + return res + + Res[0] = (res[1][0], res[0][1]) + Res[-1] = (res[-2][0], res[-1][1]) + for index in range(1,len(res)-1): + SSE,length = res[index] + if length<=threshod: + Res[index] = (Res[index-1][0],length) + else: + Res[index] = res[index] + return Res + + +def ExtractHiearachical(FilePath): + with open(FilePath,'r') as f: + lines = f.read().strip().split('\n')[28:] + + borders, start = [], 0 + for index,line in enumerate(lines): + if '!' in line: + borders.append((start,index)) + start = index + 1 + borders.append((start,len(lines)+1)) + + SSEIndex,SupplyIndex = 16,18 + + ResSSE = '' + ResSmoothSSE = '' + NumClusters = 0 + ClusterIndexs = [] + for border in borders: + SSE,Color = '','' + OneChain = lines[border[0]:border[1]] + for index,line in enumerate(OneChain): + if line[SupplyIndex]=='>' and line[SSEIndex] == ' ': + SSE += OneChain[index + 1][SSEIndex] + Color += SSE_color[OneChain[index + 1][SSEIndex]] + elif line[SupplyIndex]=='<' and line[SSEIndex] ==' ': + SSE += OneChain[index - 1][SSEIndex] + Color += SSE_color[OneChain[index - 1][SSEIndex]] + else: + SSE += line[SSEIndex] + Color += SSE_color[line[SSEIndex]] + + ResSSE = ResSSE + SSE + res = StrToList(SSE) + Smoothres = SmoothHiearachical(res) + ClusterIndex,NumCluster = AllocateIndex(Smoothres,NumClusters) + ResSmoothSSE = ResSmoothSSE + ListToStr(Smoothres) + NumClusters = NumCluster + ClusterIndexs.extend(ClusterIndex) + +def prot_alpha_c_featurizer(Structure): + Coords = Structure.getCoords() + ResNames = Structure.getResnames() + ResIndex = [ResDict.get(ResName,UNKOWN_RES) for ResName in ResNames] + ProtFeature = torch.tensor(np.eye(UNKOWN_RES+1)[ResIndex]) + return Coords, ProtFeature + +def prot_residue_type(Structure): + ResNames = Structure.getResnames() + ResIndex = [ResDict.get(ResName,UNKOWN_RES) for ResName in ResNames] + return torch.tensor(ResIndex,dtype=torch.int64) + +def break_molecules_by_rotatable_bonds(mol): + patt = Chem.MolFromSmarts('[!$([NH]!@C(=O))&!D1&!$(*#*)]-&!@[!$([NH]!@C(=O))&!D1&!$(*#*)]') + rotatable_bonds = mol.GetSubstructMatches(patt) + bs = [mol.GetBondBetweenAtoms(x, y).GetIdx() for x, y in rotatable_bonds] + mol_broken = Chem.rdmolops.FragmentOnBonds(mol, bs) + frags = Chem.rdmolops.GetMolFrags(mol_broken) + return frags,rotatable_bonds + +def get_molecule_mass_center(mol): + from rdkit.Chem import Descriptors + numatoms = mol.GetNumAtoms() + pos = mol.GetConformer().GetPositions() + atoms = [atom for atom in mol.GetAtoms()] + # get center of mass + mass = Descriptors.MolWt(mol) + center_of_mass = np.array(np.sum(atoms[i].GetMass() * pos[i] for i in range(numatoms))) / mass + return center_of_mass + +def get_frag_geo_center(mol, frag): + pos = mol.GetConformer().GetPositions() + center_of_geo = np.array(np.sum(pos[i] for i in frag))/len(frag) + return center_of_geo + +def get_center_frag(mol, frags): + mass_center = get_molecule_mass_center(mol) + frags_geo_center = np.array([get_frag_geo_center(mol, frag) for frag in frags]) + center_distance = (frags_geo_center - mass_center) ** 2 + return np.min(center_distance) + +def get_frag_neighbors(mol, frags, rotatable_bonds): + numatoms = mol.GetNumAtoms() + frag2neighbour,frag2atom,neighbour2bond,atom2bond,bond2frag = {},{},{},{},{} + + for i in range(len(numatoms)): + atom2bond[i] = [] + + for b_index,rb in enumerate(rotatable_bonds): + x, y = rb + atom2bond[x].append(b_index) + atom2bond[y].append(b_index) + bond2frag[b_index] = [] + + for f_index,frag in enumerate(frags): + frag2neighbour[f_index] = [] + frag2atom[f_index] = [] + neighbour2bond[f_index] = [] + for atom in frag: + if len(atom2bond[atom]) != 0: + for bond in atom2bond[atom]: + bond2frag[bond].append(frag) + x, y = rotatable_bonds[bond] + if x == atom: + frag2atom[f_index].append(y) + else: + frag2atom[f_index].append(x) + + for bond in bond2frag.keys(): + x,y = bond2frag[bond] + frag2neighbour[x].append(y) + neighbour2bond[x].append(bond) + frag2neighbour[y].append(x) + neighbour2bond[y].append(bond) + + return frag2neighbour,frag2atom,neighbour2bond + +def bfs(frag_neighbors,neighbour2bond,center_frag_index): + bfs_rank = [center_frag_index] + bfs_bond_rank = [] + visit = [0 for i in range(len(frag_neighbors))] + left,right = 0,1 + while left < right: + cur_frag_index = bfs_rank[left] + for index,neighbor_frag_index in enumerate(frag_neighbors[cur_frag_index]): + if not visit[neighbor_frag_index]: + visit[neighbor_frag_index] = 1 + bfs_rank.append(neighbor_frag_index) + bfs_bond_rank.append(neighbour2bond[cur_frag_index][index]) + right += 1 + left += 1 + return bfs_rank + +def get_bfs_generate_rank(mol, center_frag_index, frags, rotatable_bonds): + frag_neighbors,frag2atom,neighbour2bond = get_frag_neighbors(mol, frags, rotatable_bonds) + bfs_rank = bfs(frag_neighbors,neighbour2bond,center_frag_index) + assert bfs_rank==len(frags) + return bfs_rank + +def get_molecule_tree_by_rotatable_bonds(molecule_path): + mol = Chem.MolFromMol2File(molecule_path, sanitize=False, removeHs=False) + frags, rotatable_bonds = break_molecules_by_rotatable_bonds(mol) + center_frag_index = get_center_frag(mol, frags) + moltree = get_bfs_generate_rank(mol, center_frag_index, frags, rotatable_bonds) + return moltree + +def get_rdkit_coords(mol, sanitize=True, remove_hs=True, maxIters=200): + ps = AllChem.ETKDGv2() + id = AllChem.EmbedMolecule(mol, ps) + if id == -1: + print('rdkit coords could not be generated without using random coords. using random coords now.') + ps.useRandomCoords = True + AllChem.EmbedMolecule(mol, ps) + AllChem.MMFFOptimizeMolecule(mol, maxIters=maxIters, confId=0) + else: + AllChem.MMFFOptimizeMolecule(mol, maxIters=maxIters, confId=0) + + if remove_hs: + mol = Chem.RemoveHs(mol, sanitize=sanitize) + + conf = mol.GetConformer() + lig_coords = conf.GetPositions() + # return torch.tensor(lig_coords, dtype=torch.float32) + return lig_coords + + +def read_rdmol_v2(dataset_path, name): + + lig_path_mol2 = os.path.join(dataset_path, name, f'{name}_ligand.mol2') + lig_path_sdf = os.path.join(dataset_path, name, f'{name}_ligand.sdf') + m_lig = read_rdmol(lig_path_sdf, sanitize=True, remove_hs=True) + if m_lig == None: # read mol2 file if sdf file cannot be sanitized + m_lig = read_rdmol(lig_path_mol2, sanitize=True, remove_hs=True) + return m_lig + +def read_rdmol(molecule_file, sanitize=False, calc_charges=False, remove_hs=False): + """Load a molecule from a file of format ``.mol2`` or ``.sdf`` or ``.pdbqt`` or ``.pdb``. + + Parameters + ---------- + molecule_file : str + Path to file for storing a molecule, which can be of format ``.mol2`` or ``.sdf`` + or ``.pdbqt`` or ``.pdb``. + sanitize : bool + Whether sanitization is performed in initializing RDKit molecule instances. See + https://www.rdkit.org/docs/RDKit_Book.html for details of the sanitization. + Default to False. + calc_charges : bool + Whether to add Gasteiger charges via RDKit. Setting this to be True will enforce + ``sanitize`` to be True. Default to False. + remove_hs : bool + Whether to remove hydrogens via RDKit. Note that removing hydrogens can be quite + slow for large molecules. Default to False. + use_conformation : bool + Whether we need to extract molecular conformation from proteins and ligands. + Default to True. + + Returns + ------- + mol : rdkit.Chem.rdchem.Mol + RDKit molecule instance for the loaded molecule. + coordinates : np.ndarray of shape (N, 3) or None + The 3D coordinates of atoms in the molecule. N for the number of atoms in + the molecule. None will be returned if ``use_conformation`` is False or + we failed to get conformation information. + """ + if molecule_file.endswith('.mol2'): + mol = Chem.MolFromMol2File(molecule_file, sanitize=False, removeHs=False) + elif molecule_file.endswith('.sdf'): + supplier = Chem.SDMolSupplier(molecule_file, sanitize=False, removeHs=False) + mol = supplier[0] + elif molecule_file.endswith('.pdbqt'): + with open(molecule_file) as file: + pdbqt_data = file.readlines() + pdb_block = '' + for line in pdbqt_data: + pdb_block += '{}\n'.format(line[:66]) + mol = Chem.MolFromPDBBlock(pdb_block, sanitize=False, removeHs=False) + elif molecule_file.endswith('.pdb'): + mol = Chem.MolFromPDBFile(molecule_file, sanitize=False, removeHs=False) + else: + return ValueError('Expect the format of the molecule_file to be ' + 'one of .mol2, .sdf, .pdbqt and .pdb, got {}'.format(molecule_file)) + + try: + if sanitize or calc_charges: + Chem.SanitizeMol(mol) + + if calc_charges: + # Compute Gasteiger charges on the molecule. + try: + AllChem.ComputeGasteigerCharges(mol) + except: + warnings.warn('Unable to compute charges for the molecule.') + + if remove_hs: + mol = Chem.RemoveHs(mol, sanitize=sanitize) + except: + return None + + return mol + +def random_rotation_translation(translation_distance=5.0): + rotation = Rotation.random(num=1) + rotation_matrix = rotation.as_matrix().squeeze() + + t = np.random.randn(1, 3) + t = t / np.sqrt( np.sum(t * t)) + length = np.random.uniform(low=0, high=translation_distance) + t = t * length + return torch.from_numpy(rotation_matrix.astype(np.float32)), torch.from_numpy(t.astype(np.float32)) \ No newline at end of file diff --git a/UltraFlow/commons/torch_prepare.py b/UltraFlow/commons/torch_prepare.py new file mode 100644 index 0000000000000000000000000000000000000000..5d8d07fe4aa0b312f812e78988a9a797bf78d5ca --- /dev/null +++ b/UltraFlow/commons/torch_prepare.py @@ -0,0 +1,156 @@ +import copy +import torch +import torch.nn as nn +import warnings +import dgl +import os +from UltraFlow import runner, dataset +from .utils import get_run_dir + +# customize exp lr scheduler with min lr +class ExponentialLR_with_minLr(torch.optim.lr_scheduler.ExponentialLR): + def __init__(self, optimizer, gamma, min_lr=1e-4, last_epoch=-1, verbose=False): + self.gamma = gamma + self.min_lr = min_lr + super(ExponentialLR_with_minLr, self).__init__(optimizer, gamma, last_epoch, verbose) + + def get_lr(self): + if not self._get_lr_called_within_step: + warnings.warn("To get the last learning rate computed by the scheduler, " + "please use `get_last_lr()`.", UserWarning) + + if self.last_epoch == 0: + return self.base_lrs + return [max(group['lr'] * self.gamma, self.min_lr) + for group in self.optimizer.param_groups] + + def _get_closed_form_lr(self): + return [max(base_lr * self.gamma ** self.last_epoch, self.min_lr) + for base_lr in self.base_lrs] + + +def get_scheduler(config, optimizer): + if config.type == 'plateau': + return torch.optim.lr_scheduler.ReduceLROnPlateau( + optimizer, + factor=config.factor, + patience=config.patience, + ) + elif config.train.scheduler == 'expmin': + return ExponentialLR_with_minLr( + optimizer, + gamma=config.factor, + min_lr=config.min_lr, + ) + else: + raise NotImplementedError('Scheduler not supported: %s' % config.type) + +def get_optimizer(config, model): + if config.type == "Adam": + return torch.optim.Adam( + filter(lambda p: p.requires_grad, model.parameters()), + lr=config.lr, + weight_decay=config.weight_decay) + else: + raise NotImplementedError('Optimizer not supported: %s' % config.type) + +def get_optimizer_ablation(config, model, interact_ablation): + if config.type == "Adam": + return torch.optim.Adam( + filter(lambda p: p.requires_grad, list(model.parameters()) + list(interact_ablation.parameters()) ) , + lr=config.lr, + weight_decay=config.weight_decay) + else: + raise NotImplementedError('Optimizer not supported: %s' % config.type) + +def get_dataset(config, ddp=False): + if config.data.dataset_name == 'chembl_in_pdbbind_smina': + if config.data.split_type == 'assay_specific': + if ddp and config.train.use_memory_efficient_dataset == 'v1': + train_data, val_data = dataset.load_memoryefficient_ChEMBL_Dock(config) + test_data = None + elif config.train.use_memory_efficient_dataset == 'v2': + train_data, val_data = dataset.load_ChEMBL_Dock_v2(config) + test_data = None + else: + train_data, val_data = dataset.load_ChEMBL_Dock(config) + test_data = None + + names, lig_graphs, lig_d3_info, prot_graphs, inter_graphs, labels, IC50_flag, Kd_flag, Ki_flag, K_flag, assay_d\ + = dataset.load_complete_dataset(config.data.finetune_total_names, config.data.finetune_dataset_name, config.data.labels_path, config) + + train_names, valid_names, test_names = dataset.split_names(names, config) + finetune_val_data = dataset.select_according_names(valid_names, + names, lig_graphs, lig_d3_info, prot_graphs, inter_graphs, labels, + IC50_flag, Kd_flag, Ki_flag, K_flag, + assay_d, config) + + return train_data, val_data, test_data, finetune_val_data + +def get_finetune_dataset(config): + names, lig_graphs, lig_d3_info, prot_graphs, inter_graphs, labels, IC50_flag, Kd_flag, Ki_flag, K_flag, assay_d\ + = dataset.load_complete_dataset(config.data.finetune_total_names, config.data.finetune_dataset_name, config.data.labels_path, config) + + train_names, valid_names, test_names = dataset.split_names(names, config) + + train_data = dataset.select_according_names(train_names, + names, lig_graphs, lig_d3_info, prot_graphs, inter_graphs, labels, + IC50_flag, Kd_flag, Ki_flag, K_flag, + assay_d, config) + + val_data = dataset.select_according_names(valid_names, + names, lig_graphs, lig_d3_info, prot_graphs, inter_graphs, labels, + IC50_flag, Kd_flag, Ki_flag, K_flag, + assay_d, config) + + test_data = dataset.select_according_names(test_names, + names, lig_graphs, lig_d3_info, prot_graphs, inter_graphs, labels, + IC50_flag, Kd_flag, Ki_flag, K_flag, + assay_d, config) + + # train_data = dataset.pdbbind_finetune(config.data.finetune_train_names, config.data.finetune_dataset_name, + # config.data.labels_path, config) + # val_data = dataset.pdbbind_finetune(config.data.finetune_valid_names, config.data.finetune_dataset_name, + # config.data.labels_path, config) + # test_data = dataset.pdbbind_finetune(config.data.finetune_test_names, config.data.finetune_dataset_name, + # config.data.labels_path, config) + + # train_data = dataset.pdbbind_finetune(config.data.finetune_train_names, config.data.finetune_dataset_name, + # config.data.labels_path, config) + # val_data = dataset.pdbbind_finetune(config.data.finetune_valid_names, config.data.finetune_dataset_name, + # config.data.labels_path, config) + # test_data = dataset.pdbbind_finetune(config.data.finetune_test_names, config.data.finetune_dataset_name, + # config.data.labels_path, config) + + generalize_csar_data = dataset.pdbbind_finetune(config.data.generalize_csar_test, config.data.generalize_dataset_name, + config.data.generalize_labels_path, config) + + return train_data, val_data, test_data, generalize_csar_data + +def get_test_dataset(config): + test_data = dataset.pdbbind_finetune(config.data.finetune_test_names, config.data.finetune_dataset_name, + config.data.labels_path, config) + + generalize_csar_data = dataset.pdbbind_finetune(config.data.generalize_csar_test, config.data.generalize_dataset_name, + config.data.generalize_labels_path, config) + + return test_data, generalize_csar_data + +def get_dataset_example(config): + example_data = dataset.pdbbind_finetune(config.data.finetune_test_names, config.data.finetune_dataset_name, + config.data.labels_path, config) + + return example_data + +def get_model(config): + return globals()[config.model.model_type](config).to(config.train.device) + +def repeat_data(data, num_repeat): + datas = [copy.deepcopy(data) for i in range(num_repeat)] + g_ligs, g_prots, g_inters = list(zip(*datas)) + return dgl.batch(g_ligs), dgl.batch(g_prots), dgl.batch(g_inters) + +def clip_norm(vec, limit, p=2): + norm = torch.norm(vec, dim=-1, p=2, keepdim=True) + denom = torch.where(norm > limit, limit / norm, torch.ones_like(norm)) + return vec * denom \ No newline at end of file diff --git a/UltraFlow/commons/utils.py b/UltraFlow/commons/utils.py new file mode 100644 index 0000000000000000000000000000000000000000..622b6b97f4f9f0644c2283a657ce9dcebe50e8c6 --- /dev/null +++ b/UltraFlow/commons/utils.py @@ -0,0 +1,275 @@ +from joblib import Parallel, delayed, cpu_count +from tqdm import tqdm +import logging +from datetime import datetime +import os +import yaml +import random +import torch +import numpy as np +# from gpustat import GPUStatCollection +import sys +import time +from easydict import EasyDict +from torch.nn.parallel import DistributedDataParallel as DDP +import torch.distributed as dist +import torch.multiprocessing as mp +from datetime import timedelta + +def get_free_gpu(mode="memory", memory_need=10000) -> list: + r"""Get free gpu according to mode (process-free or memory-free). + Args: + mode (str, optional): memory-free or process-free. Defaults to "memory". + memory_need (int): The memory you need, used if mode=='memory'. Defaults to 10000. + Returns: + list: free gpu ids sorting by free memory + """ + assert mode in ["memory", "process"], "mode must be 'memory' or 'process'" + if mode == "memory": + assert memory_need is not None, \ + "'memory_need' if None, 'memory' mode must give the free memory you want to apply for" + memory_need = int(memory_need) + assert memory_need > 0, "'memory_need' you want must be positive" + gpu_stats = GPUStatCollection.new_query() + gpu_free_id_list = [] + + for idx, gpu_stat in enumerate(gpu_stats): + if gpu_check_condition(gpu_stat, mode, memory_need): + gpu_free_id_list.append([idx, gpu_stat.memory_free]) + print("gpu[{}]: {}MB".format(idx, gpu_stat.memory_free)) + + if gpu_free_id_list: + gpu_free_id_list = sorted(gpu_free_id_list, + key=lambda x: x[1], + reverse=True) + gpu_free_id_list = [i[0] for i in gpu_free_id_list] + return gpu_free_id_list + + +def gpu_check_condition(gpu_stat, mode, memory_need) -> bool: + r"""Check gpu is free or not. + Args: + gpu_stat (gpustat.core): gpustat to check + mode (str): memory-free or process-free. + memory_need (int): The memory you need, used if mode=='memory' + Returns: + bool: gpu is free or not + """ + if mode == "memory": + return gpu_stat.memory_free > memory_need + elif mode == "process": + for process in gpu_stat.processes: + if process["command"] == "python": + return False + return True + else: + return False + +def get_device(gpu_check_list, memory_need=10000): + # check device + target_gpus = list(filter(lambda x: x is not None, gpu_check_list)) + # assert torch.cuda.device_count() >= len(target_gpus), 'do you set the gpus in config correctly?' + flag = None + + while True: + # Get the gpu ids which have more than 10000MB memory + free_gpu_ids = get_free_gpu('memory', memory_need) + if len(free_gpu_ids) < 1: + if flag is None: + print("No GPU available now. Wait or Exit? y/n") + flag = input() + if flag.strip() == 'y': + continue + else: + device = torch.device('cpu') + print("Using device %s as main device" % device) + break + time.sleep(60) + else: + free_target_gpu = list(set(free_gpu_ids) & set(target_gpus)) + if len(free_target_gpu) == 0: + gpuid = free_gpu_ids[0] + print(f"no target GPU is not available") + else: + gpuid = free_target_gpu[0] + + device = torch.device('cuda:'+str(gpuid)) + print("Using device %s as main device" % device) + break + + return device + +def get_config_easydict(config_path): + with open(config_path, 'r') as f: + config = yaml.safe_load(f) + return EasyDict(config) + +def pmap_multi(pickleable_fn, data, n_jobs=None, verbose=1, desc=None, **kwargs): + """ + + Parallel map using joblib. + + Parameters + ---------- + pickleable_fn : callable + Function to map over data. + data : iterable + Data over which we want to parallelize the function call. + n_jobs : int, optional + The maximum number of concurrently running jobs. By default, it is one less than + the number of CPUs. + verbose: int, optional + The verbosity level. If nonzero, the function prints the progress messages. + The frequency of the messages increases with the verbosity level. If above 10, + it reports all iterations. If above 50, it sends the output to stdout. + kwargs + Additional arguments for :attr:`pickleable_fn`. + + Returns + ------- + list + The i-th element of the list corresponds to the output of applying + :attr:`pickleable_fn` to :attr:`data[i]`. + """ + if n_jobs is None: + n_jobs = cpu_count() - 1 + + results = Parallel(n_jobs=n_jobs, verbose=verbose, timeout=None)( + delayed(pickleable_fn)(*d, **kwargs) for i, d in tqdm(enumerate(data),desc=desc) + ) + + return results + +def get_names_from_txt(txt_path): + with open(txt_path,'r') as f: + lines = f.read().strip().split('\n') + return lines + +def get_logger(run_dir, rank=0): + """ + Set the logger + """ + if not os.path.exists(run_dir): + os.makedirs(run_dir) + logfile_name = os.path.join(run_dir, 'log.txt') + + fmt = "%(asctime)-15s %(levelname)s %(message)s" + filedatefmt = "%a %d %b %Y %H:%M:%S" + fileformatter = logging.Formatter(fmt, filedatefmt) + sdatefmt = "%d %b %H:%M" + sformatter = logging.Formatter(fmt, sdatefmt) + + fh = logging.FileHandler(logfile_name) + fh.setLevel(logging.INFO) + fh.setFormatter(fileformatter) + sh = logging.StreamHandler() + sh.setLevel(logging.INFO) + sh.setFormatter(sformatter) + logging.basicConfig(level=logging.INFO, handlers=[fh, sh]) + return logging.getLogger() + +def yaml_config_hook(config_file): + """ + Custom YAML config loader, which can include other yaml files (I like using config files + insteaad of using argparser) + """ + + # load yaml files in the nested 'defaults' section, which include defaults for experiments + with open(config_file,'rb') as f: + cfg = yaml.safe_load(f) + for d in cfg.get("defaults", []): + config_dir, cf = d.popitem() + cf = os.path.join(os.path.dirname(config_file), config_dir, cf + ".yaml") + with open(cf) as f: + l = yaml.safe_load(f) + cfg.update(l) + + if "defaults" in cfg.keys(): + del cfg["defaults"] + + return cfg + +def set_seed(seed=1029): + random.seed(seed) + os.environ['PYTHONHASHSEED'] = str(seed) + np.random.seed(seed) + torch.manual_seed(seed) + torch.cuda.manual_seed(seed) + torch.cuda.manual_seed_all(seed) + torch.backends.cudnn.benchmark = False + torch.backends.cudnn.deterministic = True + torch.autograd.set_detect_anomaly(True) + #torch.use_deterministic_algorithms(True) + +def ddp_setup(local_rank): + torch.cuda.set_device(local_rank) + dist.init_process_group(backend='nccl',timeout=timedelta(seconds=7200)) + +def init_distributed_mode(args): + if "RANK" in os.environ and "WORLD_SIZE" in os.environ: + args.rank = int(os.environ["RANK"]) + args.world_size = int(os.environ["WORLD_SIZE"]) + else: + print("Not using distributed mode") + args.distributed = False + return + + args.distributed = True + torch.cuda.set_device(args.local_rank) + args.dist_backend = "nccl" + print( + "| distributed init (rank {} local rank {}): {}".format( + args.rank, args.local_rank, "env://" + ), + flush=True, + ) + torch.distributed.init_process_group( + backend=args.dist_backend, init_method="env://", world_size=args.world_size, rank=args.rank + ) + torch.distributed.barrier() + setup_for_distributed(args.rank == 0) + +def setup_for_distributed(is_master): + """ + This function disables printing when not in master process + """ + import builtins as __builtin__ + + builtin_print = __builtin__.print + + def print(*args, **kwargs): + force = kwargs.pop("force", False) + if is_master or force: + builtin_print(*args, **kwargs) + + __builtin__.print = print + +def ddp_cleanup(): + dist.destroy_process_group() + +def get_run_dir(config): + run_dir = f'{config.root_dir}/{config.data.dataset_name}' \ + f'_{config.target}_model{config.model.model_type}_gtype{config.data.prot_graph_type}' \ + f'_lcut{config.data.ligcut}_pcut{config.data.protcut}_icut{config.data.intercut}_ccut{config.data.chaincut}' \ + f'_pgmn{config.data.prot_max_neighbors}_lgmn{config.data.lig_max_neighbors}' \ + f'_igmn{config.data.inter_min_neighbors}_igmn{config.data.inter_max_neighbors}' \ + f'_test2{config.data.test_2}' + return run_dir + +def get_esm_layer(esm_model_name): + esm_layer = {'esm2_t48_15B_UR50D':48, + 'esm2_t36_3B_UR50D':36, + 'esm2_t33_650M_UR50D':33, + 'esm2_t30_150M_UR50D':30, + 'esm2_t12_35M_UR50D':12, + 'esm2_t6_8M_UR50D':6,} + return esm_layer[esm_model_name] + +def get_esm_dim(esm_model_name): + esm_dim = {'esm2_t48_15B_UR50D':5120, + 'esm2_t36_3B_UR50D':2560, + 'esm2_t33_650M_UR50D':1280, + 'esm2_t30_150M_UR50D':640, + 'esm2_t12_35M_UR50D':480, + 'esm2_t6_8M_UR50D':320,} + return esm_dim[esm_model_name] \ No newline at end of file diff --git a/UltraFlow/commons/visualize.py b/UltraFlow/commons/visualize.py new file mode 100644 index 0000000000000000000000000000000000000000..bdb0de4d2d50993d9ff448f94e262912b6a12a6c --- /dev/null +++ b/UltraFlow/commons/visualize.py @@ -0,0 +1,364 @@ +import os +import pandas as pd +import torch +from prody import writePDB +from rdkit import Chem as Chem +from rdkit.Chem.rdchem import BondType as BT +from openbabel import openbabel, pybel +from io import BytesIO +from .process_mols import read_molecules_crossdock, read_molecules, read_rdmol +from .geomop import canonical_protein_ligand_orientation +from collections import defaultdict +import numpy as np + +BOND_TYPES = {t: i for i, t in enumerate(BT.names.values())} +BOND_NAMES = {i: t for i, t in enumerate(BT.names.keys())} + +def simply_modify_coords(pred_coords,file_path,file_type='mol2',pos_no=None,file_label='pred'): + with open(file_path,'r') as f: + lines = f.read().strip().split('\n') + index = 0 + while index < len(lines): + if '@ATOM' in lines[index]: + break + index += 1 + for coord in pred_coords: + index += 1 + new_x = '{:.4f}'.format(coord[0]).rjust(10, ' ') + new_y = '{:.4f}'.format(coord[1]).rjust(10, ' ') + new_z = '{:.4f}'.format(coord[2]).rjust(10, ' ') + new_coord_str = new_x + new_y + new_z + lines[index] = lines[index][:16] + new_coord_str + lines[index][46:] + + if pos_no is not None: + with open('{}_{}_{}.{}'.format(os.path.join(os.path.dirname(file_path),os.path.basename(file_path).split('.')[0]), file_label, pos_no, file_type),'w') as f: + f.write('\n'.join(lines)) + else: + with open('{}_{}.{}'.format(os.path.join(os.path.dirname(file_path),os.path.basename(file_path).split('.')[0]), file_label, file_type),'w') as f: + f.write('\n'.join(lines)) + +def set_new_coords_for_protein_atom(m_prot, new_coords): + for index,atom in enumerate(m_prot): + atom.setCoords(new_coords[index]) + return m_prot + +def save_ligand_file(m_lig, output_path, file_type='mol2'): + + return + +def save_protein_file(m_prot, output_path, file_type='pdb'): + if file_type=='pdb': + writePDB(output_path, m_prot) + return + +def generated_to_xyz(data): + ptable = Chem.GetPeriodicTable() + num_atoms, atom_type, atom_coords = data + xyz = "%d\n\n" % (num_atoms, ) + for i in range(num_atoms): + symb = ptable.GetElementSymbol(int(atom_type[i])) + x, y, z = atom_coords[i].clone().cpu().tolist() + xyz += "%s %.8f %.8f %.8f\n" % (symb, x, y, z) + return xyz + +def generated_to_sdf(data): + xyz = generated_to_xyz(data) + obConversion = openbabel.OBConversion() + obConversion.SetInAndOutFormats("xyz", "sdf") + + mol = openbabel.OBMol() + obConversion.ReadString(mol, xyz) + sdf = obConversion.WriteString(mol) + return sdf + +def sdf_to_rdmol(sdf): + stream = BytesIO(sdf.encode()) + suppl = Chem.ForwardSDMolSupplier(stream) + for mol in suppl: + return mol + return None + +def generated_to_rdmol(data): + sdf = generated_to_sdf(data) + return sdf_to_rdmol(sdf) + +def generated_to_rdmol_trajectory(trajectory): + sdf_trajectory = '' + for data in trajectory: + sdf_trajectory += generated_to_sdf(data) + return sdf_trajectory + +def filter_rd_mol(rdmol): + ring_info = rdmol.GetRingInfo() + ring_info.AtomRings() + rings = [set(r) for r in ring_info.AtomRings()] + + # 3-3 ring intersection + for i, ring_a in enumerate(rings): + if len(ring_a) != 3:continue + for j, ring_b in enumerate(rings): + if i <= j: continue + inter = ring_a.intersection(ring_b) + if (len(ring_b) == 3) and (len(inter) > 0): + return False + return True + + +def save_sdf_mol(rdmol, save_path, suffix='test'): + writer = Chem.SDWriter(os.path.join(save_path, 'visualize_dir', f'{suffix}.sdf')) + writer.SetKekulize(False) + try: + writer.write(rdmol, confId=0) + except: + writer.close() + return False + writer.close() + return True + +def sdf_string_save_sdf_file(sdf_string, save_path, suffix='test'): + with open(os.path.join(save_path, 'visualize_dir', f'{suffix}.sdf'), 'w') as f: + f.write(sdf_string) + return + +def visualize_generate_full_trajectory(trajectory, index, dataset, save_path, move_truth=True, + name_suffix='pred_trajectory', canonical_oritentaion=True): + if dataset.dataset_name in ['crossdock2020', 'crossdock2020_test']: + lig_path = index + lig_path_split = lig_path.split('/') + lig_dir, lig_base = lig_path_split[0], lig_path_split[1] + prot_path = os.path.join(lig_dir, lig_base[:10] + '.pdb') + + if not os.path.exists(os.path.join(save_path, 'visualize_dir', lig_dir)): + os.makedirs(os.path.join(save_path, 'visualize_dir', lig_dir)) + + name = index[:-4] + + assert prot_path.endswith('_rec.pdb') + molecular_representation = read_molecules_crossdock(lig_path, prot_path, dataset.ligcut, dataset.protcut, + dataset.lig_type, dataset.prot_graph_type, + dataset.dataset_path, dataset.chaincut) + + lig_path_direct = os.path.join(dataset.dataset_path, lig_path) + prot_path_direct = os.path.join(dataset.dataset_path, prot_path) + + + elif dataset.dataset_name in ['pdbbind2020', 'pdbbind2016']: + name = index + molecular_representation = read_molecules(index, dataset.dataset_path, dataset.prot_graph_type, + dataset.ligcut, dataset.protcut, dataset.lig_type, + init_type=None, chain_cut=dataset.chaincut) + + lig_path_direct = os.path.join(dataset.dataset_path, name, f'{name}_ligand.mol2') + if os.path.exists(os.path.join(dataset.dataset_path, name, f'{name}_protein_processed.pdb')): + prot_path_direct = os.path.join(dataset.dataset_path, name, f'{name}_protein_processed.pdb') + else: + prot_path_direct = os.path.join(dataset.dataset_path, name, f'{name}_protein.pdb') + + lig_coords, _, _, lig_node_type, _, prot_coords, _, _, _, _, _, _, _, _, _ = molecular_representation + + if dataset.canonical_oritentaion and canonical_oritentaion: + new_trajectory = [] + _, _, _, _, _, rotation, translation = canonical_protein_ligand_orientation(lig_coords, prot_coords) + for coords in trajectory: + new_trajectory.append((coords @ rotation.T) - translation) + trajectory = new_trajectory + + trajectory_data = [] + num_atoms = len(coords) + for coords in trajectory: + data = (num_atoms, lig_node_type, coords) + trajectory_data.append(data) + sdf_file_string = generated_to_rdmol_trajectory(trajectory_data) + + if name_suffix is None: + sdf_string_save_sdf_file(sdf_file_string, save_path, suffix=name) + else: + sdf_string_save_sdf_file(sdf_file_string, save_path, suffix=f'{name}_{name_suffix}') + + if move_truth: + output_path = os.path.join(save_path, 'visualize_dir') + cmd = f'cp {prot_path_direct} {output_path}' + cmd += f'&& cp {lig_path_direct} {output_path}' + os.system(cmd) + + return + +def visualize_generated_coordinates(coords, index, dataset, save_path, move_truth=True, name_suffix=None, canonical_oritentaion=True): + + if dataset.dataset_name in ['crossdock2020', 'crossdock2020_test']: + lig_path = index + lig_path_split = lig_path.split('/') + lig_dir, lig_base = lig_path_split[0], lig_path_split[1] + prot_path = os.path.join(lig_dir, lig_base[:10]+'.pdb') + + if not os.path.exists(os.path.join(save_path, 'visualize_dir', lig_dir)): + os.makedirs(os.path.join(save_path, 'visualize_dir', lig_dir)) + + name = index[:-4] + + assert prot_path.endswith('_rec.pdb') + molecular_representation = read_molecules_crossdock(lig_path, prot_path, dataset.ligcut, dataset.protcut, + dataset.lig_type, dataset.prot_graph_type, dataset.dataset_path, dataset.chaincut) + + lig_path_direct = os.path.join(dataset.dataset_path, lig_path) + prot_path_direct = os.path.join(dataset.dataset_path, prot_path) + + + elif dataset.dataset_name in ['pdbbind2020','pdbbind2016']: + name = index + molecular_representation = read_molecules(index, dataset.dataset_path, dataset.prot_graph_type, + dataset.ligcut, dataset.protcut, dataset.lig_type, + init_type=None, chain_cut=dataset.chaincut) + + lig_path_direct = os.path.join(dataset.dataset_path, name, f'{name}_ligand.mol2') + if os.path.exists(os.path.join(dataset.dataset_path, name, f'{name}_protein_processed.pdb')): + prot_path_direct = os.path.join(dataset.dataset_path, name, f'{name}_protein_processed.pdb') + else: + prot_path_direct = os.path.join(dataset.dataset_path, name, f'{name}_protein.pdb') + + lig_coords, _, _, lig_node_type, _, prot_coords, _, _, _, _, _, _, _, _, _ = molecular_representation + + if dataset.canonical_oritentaion and canonical_oritentaion: + _, _ , _, _, _, rotation, translation = canonical_protein_ligand_orientation(lig_coords, prot_coords) + coords = (coords @ rotation.T) - translation + + num_atoms = len(coords) + + data = (num_atoms, lig_node_type, coords) + sdf_string = generated_to_sdf(data) + + sdf_path = os.path.join(save_path, 'visualize_dir', f'{name}_{name_suffix}.sdf') + with open(sdf_path, 'w') as f: + f.write(sdf_string) + + if move_truth: + lig_path_direct_sdf = os.path.join(dataset.dataset_path, name, f'{name}_ligand.sdf') + output_path = os.path.join(save_path, 'visualize_dir') + cmd = f'cp {prot_path_direct} {output_path}' + cmd += f' && cp {lig_path_direct} {output_path}' + cmd += f' && cp {lig_path_direct_sdf} {output_path}' + os.system(cmd) + +def visualize_predicted_pocket(binding_site_flag, index, dataset, save_path, move_truth=True, name_suffix=None, canonical_oritentaion=True): + if not os.path.exists(os.path.join(save_path, 'visualize_dir')): + os.makedirs(os.path.join(save_path, 'visualize_dir')) + + if dataset.dataset_name in ['crossdock2020', 'crossdock2020_test']: + lig_path = index + lig_path_split = lig_path.split('/') + lig_dir, lig_base = lig_path_split[0], lig_path_split[1] + prot_path = os.path.join(lig_dir, lig_base[:10]+'.pdb') + + if not os.path.exists(os.path.join(save_path, 'visualize_dir', lig_dir)): + os.makedirs(os.path.join(save_path, 'visualize_dir', lig_dir)) + + name = index[:-4] + + assert prot_path.endswith('_rec.pdb') + molecular_representation = read_molecules_crossdock(lig_path, prot_path, dataset.ligcut, dataset.protcut, + dataset.lig_type, dataset.prot_graph_type, dataset.dataset_path, dataset.chaincut) + + lig_path_direct = os.path.join(dataset.dataset_path, lig_path) + prot_path_direct = os.path.join(dataset.dataset_path, prot_path) + + elif dataset.dataset_name in ['pdbbind2020','pdbbind2016']: + name = index + molecular_representation = read_molecules(index, dataset.dataset_path, dataset.prot_graph_type, + dataset.ligcut, dataset.protcut, dataset.lig_type, + init_type=None, chain_cut=dataset.chaincut) + + lig_path_direct = os.path.join(dataset.dataset_path, name, f'{name}_ligand.mol2') + if os.path.exists(os.path.join(dataset.dataset_path, name, f'{name}_protein_processed.pdb')): + prot_path_direct = os.path.join(dataset.dataset_path, name, f'{name}_protein_processed.pdb') + else: + prot_path_direct = os.path.join(dataset.dataset_path, name, f'{name}_protein.pdb') + + lig_coords, _, _, lig_node_type, _, prot_coords, _, _, _, _, _, _, _, _, _ = molecular_representation + + coords = torch.from_numpy(prot_coords[binding_site_flag.cpu()]) + + num_atoms = len(coords) + + data = (num_atoms, [6] * num_atoms, coords) + sdf_string = generated_to_sdf(data) + + sdf_path = os.path.join(save_path, 'visualize_dir', f'{name}_{name_suffix}.sdf') + with open(sdf_path, 'w') as f: + f.write(sdf_string) + + if move_truth: + output_path = os.path.join(save_path, 'visualize_dir') + cmd = f'cp {prot_path_direct} {output_path}' + cmd += f'&& cp {lig_path_direct} {output_path}' + os.system(cmd) + +def visualize_predicted_link_map(pred_prob, true_prob, pdb_name, dataset, save_path): + """ + :param pred_prob: [N,M], torch.tensor + :param true_prob: [N,M], torch.tensor + :param pdb_name: string + :param dataset: + :param save_path: + :return: + """ + if not os.path.exists(os.path.join(save_path, 'visualize_dir')): + os.makedirs(os.path.join(save_path, 'visualize_dir')) + + pd.DataFrame(pred_prob.tolist()).to_csv(os.path.join(save_path, 'visualize_dir', f'{pdb_name}_link_map_pred.csv')) + pd.DataFrame(true_prob.tolist()).to_csv(os.path.join(save_path, 'visualize_dir', f'{pdb_name}_link_map_true.csv')) + +def visualize_edge_coef_map(feats_coef, coords_coef, pdb_name, dataset, save_path, layer_index): + if not os.path.exists(os.path.join(save_path, 'visualize_dir')): + os.makedirs(os.path.join(save_path, 'visualize_dir')) + + pd.DataFrame(feats_coef.tolist()).to_csv(os.path.join(save_path, 'visualize_dir', f'{pdb_name}_feats_coef_layer_{layer_index}.csv')) + pd.DataFrame(coords_coef.tolist()).to_csv(os.path.join(save_path, 'visualize_dir', f'{pdb_name}_coords_coef_layer_{layer_index}.csv')) + +def collect_bond_dists(index, dataset, save_path, name_suffix='pred'): + """ + Collect the lengths for each type of chemical bond in given valid molecular geometries. + Args: + mol_dicts (dict): A python dict where the key is the number of atoms, and the value indexed by that key is another python dict storing the atomic + number matrix (indexed by the key '_atomic_numbers') and the coordinate tensor (indexed by the key '_positions') of all generated molecular geometries with that atom number. + valid_list (list): the list of bool values indicating whether each molecular geometry is chemically valid. Note that only the bond lengths of + valid molecular geometries will be collected. + con_mat_list (list): the list of bond order matrices. + + :rtype: :class:`dict` a python dict where the key is the bond type, and the value indexed by that key is the list of all bond lengths of that bond. + """ + name = index + bonds_dist = [] + + lig_path_mol2 = os.path.join(dataset.dataset_path, name, f'{name}_ligand.mol2') + lig_path_sdf = os.path.join(dataset.dataset_path, name, f'{name}_ligand.sdf') + rdmol = read_rdmol(lig_path_sdf, sanitize=True, remove_hs=True) + if rdmol == None: # read mol2 file if sdf file cannot be sanitized + rdmol = read_rdmol(lig_path_mol2, sanitize=True, remove_hs=True) + gd_atom_coords = rdmol.GetConformer().GetPositions() + + pred_sdf_path = os.path.join(save_path, 'visualize_dir', f'{name}_{name_suffix}.sdf') + pred_m_lig = next(pybel.readfile('sdf', pred_sdf_path)) + pred_atom_coords = np.array([atom.coords for atom in pred_m_lig], dtype=np.float32) + assert len(pred_atom_coords) == len(gd_atom_coords) + + init_sdf_path = os.path.join(save_path, 'visualize_dir', f'{name}_init.sdf') + inti_m_lig = next(pybel.readfile('sdf', init_sdf_path)) + init_atom_coords = np.array([atom.coords for atom in inti_m_lig], dtype=np.float32) + assert len(init_atom_coords) == len(gd_atom_coords) + + for bond in rdmol.GetBonds(): + start_atom, end_atom = bond.GetBeginAtom(), bond.GetEndAtom() + start_idx, end_idx = start_atom.GetIdx(), end_atom.GetIdx() + if start_idx < end_idx: + continue + start_atom_type, end_atom_type = start_atom.GetAtomicNum(), end_atom.GetAtomicNum() + bond_type = BOND_TYPES[bond.GetBondType()] + + gd_bond_dist = np.linalg.norm(gd_atom_coords[start_idx] - gd_atom_coords[end_idx]) + pred_bond_dist = np.linalg.norm(pred_atom_coords[start_idx] - pred_atom_coords[end_idx]) + init_bond_dist = np.linalg.norm(init_atom_coords[start_idx] - init_atom_coords[end_idx]) + + z1, z2 = min(start_atom_type, end_atom_type), max(start_atom_type, end_atom_type) + bonds_dist.append((z1, z2, bond_type, gd_bond_dist, pred_bond_dist, init_bond_dist)) + + return bonds_dist diff --git a/UltraFlow/data/INDEX_general_PL_data.2016 b/UltraFlow/data/INDEX_general_PL_data.2016 new file mode 100644 index 0000000000000000000000000000000000000000..c9af9de3c38e52722b14cb21596a504c4e9f5f6b --- /dev/null +++ b/UltraFlow/data/INDEX_general_PL_data.2016 @@ -0,0 +1,13314 @@ +# ============================================================================== +# List of protein-ligand complexes with known binding data in PDBbind v.2016 +# 13,308 protein-ligand complexes in total, sorted by binding data +# Latest update: Nov 2016 +# PDB code, resolution, release year, -logKd/Ki, Kd/Ki, reference, ligand name +# ============================================================================== +3zzf 2.20 2012 0.40 Ki=400mM // 3zzf.pdf (NLG) +3gww 2.46 2009 0.45 IC50=355mM // 3gwu.pdf (SFX) +1w8l 1.80 2004 0.49 Ki=320mM // 1w8l.pdf (1P3) +3fqa 2.35 2009 0.49 IC50=320mM // 3fq7.pdf (GAB&PMP) +1zsb 2.00 1996 0.60 Kd=250mM // 1zsb.pdf (AZM) +4obv 2.84 2014 0.75 Ki=178mM // 4obv.pdf (2SU) +1wkm 2.30 2005 0.82 Ki=150mM // 1wkm.pdf (MET) +3k41 1.90 2009 0.82 Kd=150mM // 3k41.pdf (M6D) +4eu3 1.58 2012 0.82 Ki=150mM // 4eu3.pdf (CIT) +2w97 2.29 2010 0.96 Kd=110mM // 2w97.pdf (GOL) +1p0y 2.55 2003 1.00 Ki=100.8mM // 1p0y.pdf (MLZ) +2b1r 2.20 2006 1.00 Ki=101mM // 2b1q.pdf (CBI) +2d2v 2.50 2006 1.00 Ki=100mM // 2b1q.pdf (MAL) +2a31 1.25 2006 1.01 Kd=97mM // 2a31.pdf (BO4) +1aw1 2.70 1998 1.05 Ki=89mM // 1aw1.pdf (PGA) +1maw 3.00 2003 1.10 Kd=80mM // 1maw.pdf (ATP) +3fl9 2.40 2009 1.11 IC50=77.2mM // 3fl8.pdf (TOP) +4lh2 1.67 2013 1.24 Ki=58mM // 4lh2.pdf (SIN) +4to8 2.10 2014 1.24 IC50=56.9mM // 4to8.pdf (FLC) +4fci 1.82 2012 1.26 Ki~55mM // 4fci.pdf (GPA) +4fck 1.90 2012 1.26 Ki~55mM // 4fci.pdf (GPA) +4clp 1.90 2014 1.27 Kd=54.2mM // 4clk.pdf (CMP) +1f9g 2.00 2001 1.28 Ki=53mM // 1f9g.pdf (ASC) +1a0t 2.40 1998 1.30 Kd=50mM // 1a0t.pdf (SUC) +1b74 2.30 2000 1.30 Ki=50mM // 1b74.pdf (DGN) +2fah 2.09 2006 1.30 Ki>50mM // 2fah.pdf (MLA) +2igw 1.78 2007 1.31 Kd=49mM // 2igv.pdf (2-mer) +2vl1 2.15 2008 1.35 Ki=45mM // 2vl1.pdf (2-mer) +3nm6 1.60 2010 1.35 Kd=45mM // 3nm5.pdf (TRS) +1qpb 2.40 2000 1.36 Kd=44mM // 1qpb.pdf (PYM) +1hty 1.40 2002 1.40 IC50=40mM // 1hty.pdf (TRS) +1o4l 1.65 2004 1.40 IC50>40mM // 1o4l.pdf (CIT) +1o4m 1.60 2004 1.40 IC50>40mM // 1o4m.pdf (MLA) +1o4n 1.60 2004 1.40 IC50>40mM // 1o4n.pdf (OXD) +2hdq 2.10 2006 1.40 Ki=40mM // 2hdq.pdf (C21) +3eor 2.90 2009 1.40 Kd=40mM // 3elc.pdf (CFV) +3e81 1.63 2008 1.43 Ki=37mM // 3e81.pdf (SLB) +1ozv 2.65 2003 1.44 Ki=36.6mM // 1ozv.pdf (Lys) +1utp 1.30 2004 1.44 Kd=36mM // 1utp.pdf (PBN) +1tnk 1.80 1994 1.49 Ki=32.5mM // 1tnk.pdf (PRA) +4bh4 1.90 2013 1.49 Kd=32mM // 4bgw.pdf (3-mer) +4lh3 1.81 2013 1.52 Ki=30mM // 4lh2.pdf (GUA) +5ct1 2.00 2015 1.52 Kd=30.2mM // 5ct1.pdf (NHE) +3mwe 2.20 2010 1.54 Ki=29mM // 3mwd.pdf (TLA) +4amw 1.90 2013 1.55 Ki=28.3mM // 2x2i.pdf (5DI) +1iig 2.60 2001 1.57 Ki=27mM // 1iig.pdf (3PP) +3rup 1.99 2011 1.57 Ki=27.0mM // 3rup.pdf (ADP) +5cs5 1.90 2015 1.58 Kd=26.6mM // 5cs5.pdf (PIN) +2b1q 2.20 2006 1.59 Ki=26mM // 2b1q.pdf (TRE) +1w8m 1.65 2004 1.60 Ki=25mM // 1w8m.pdf (E1P) +3itc 1.70 2010 1.60 Ki=25mM // 3itc.pdf (CIT) +2it4 2.00 2007 1.62 Ki=24.1mM // 2it4.pdf (PPF) +1a7t 1.85 1998 1.64 Ki=23mM // 1a7t.pdf (MES) +4d63 2.20 2015 1.64 Kd~23mM // 4d62.pdf (SIA) +1hgj 2.70 1994 1.66 Kd=22mM // 1hgj.pdf (AMN) +1rdj 1.80 1996 1.66 Ki=21.7mM // 1rdj.pdf (MFB) +2o9r 2.30 2007 1.68 Ki=21mM // 2jie.pdf (TCB) +4qsw 1.80 2014 1.68 Kd=21mM // 4qsw.pdf (38T) +1d2v 1.75 2000 1.70 Kd=20mM // 1d2v.pdf (BR) +1jou 1.80 2001 1.70 Kd=20mM // 1jou.pdf (Na+) +2sfp 1.90 1999 1.70 Ki=20mM // 2sfp.pdf (PPI) +3gf2 1.80 2009 1.70 Kd=20mM // 3gf2.pdf (SAL) +3oay 1.95 2011 1.70 IC50~20mM // 3oay.pdf (BDF) +4tyb 2.93 2015 1.70 Kd=19.99mM // 4txs.pdf (3B1) +3g6m 1.65 2010 1.71 Ki=19.7mM // 3g6m.pdf (CFF) +2hdr 2.20 2006 1.72 Ki=19mM // 2hdr.pdf (4A3) +3ern 2.10 2009 1.72 Kd=18.91mM // 3elc.pdf (CAR) +3vzg 2.70 2013 1.72 Kd=19mM // 3vy7.pdf (2-mer) +3zst 2.30 2011 1.72 IC50=19mM // 3zst.pdf (ACX) +1u2y 1.95 2004 1.74 Ki=18mM // 1u2y.pdf (GOX) +4qsx 1.93 2014 1.74 Kd=18mM // 4qsx.pdf (38S) +1s8j 2.30 2004 1.77 Kd=17mM // 1s8j.pdf (NO3) +4bgx 2.48 2013 1.77 Kd=17mM // 4bgw.pdf (SIA-GAL) +3f39 1.85 2009 1.78 Kd=16.5mM // 3f33.pdf (IPH) +2zgm 1.90 2009 1.79 Ki=16.4mM // 2zgm.pdf (LAT) +1ga8 2.00 2001 1.80 Ki=16mM // 1ga8.pdf (DEL) +3rxh 1.70 2011 1.80 IC50=15.7mM // 3rxh.pdf (HSM) +1af6 2.40 1998 1.82 Kd=15mM // 1af6.pdf (GLC-FRU) +1bra 2.20 1994 1.82 Ki=15000uM // 1bra.pdf (BEN) +1d5r 2.10 1999 1.82 Ki=15mM // 1d5r.pdf (TAR) +1y1m 1.80 2005 1.82 Ki=15.3mM // 1y1m.pdf (AC5) +3eqb 2.62 2008 1.82 IC50=15mM // 3eqb.pdf (LUG) +4ahv 1.80 2012 1.82 Kd=15mM // 3vq4.pdf (Z5P) +1rdn 1.80 1996 1.84 Ki=14.4mM // 1rdn.pdf (MAG) +1fd7 1.80 2000 1.85 IC50=14mM // 1fd7.pdf (AI1) +3khv 2.35 2009 1.85 Ki=13.99mM // 3khv.pdf (4AL) +1tnl 1.90 1994 1.88 Ki=13.3mM // 1tnl.pdf (TPA) +2ay2 2.40 1999 1.88 Kd=13.1mM // 2ay2.pdf (CXP) +4x8s 2.10 2015 1.89 Ki=13mM // 4x8s.pdf (3Z7) +1f2p 1.80 2001 1.90 Ki=12.7mM // 1f2p.pdf (PHE) +4mrh 1.12 2014 1.90 Kd=12.6mM // 4mrd.pdf (2CQ) +1f2o 1.70 2001 1.91 Ki=12.4mM // 1f2o.pdf (LEU) +1efi 1.60 2000 1.92 IC50=12mM // 1efi.pdf (GAT) +3ehn 2.80 2009 1.92 Kd=12mM // 3ehn.pdf (NLC) +4bh3 2.00 2013 1.92 Kd=12mM // 4bgw.pdf (3-mer) +2rjr 2.10 2008 1.94 IC50=11.6mM // 2qve.pdf (295) +4mrf 1.55 2014 1.95 Kd=11.2mM // 4mrd.pdf (2CK) +1tnj 1.80 1994 1.96 Ki=11.0mM // 1tnj.pdf (PEA) +2gga 1.70 2006 1.96 IC50=11mM // 2gga.pdf (GPJ) +1wdq 1.28 2005 1.98 Kd=10.45mM // 1wdq.pdf (MAL) +3i3d 2.20 2010 1.99 Ki=10.3mM // 3i3b.pdf (IPT) +1gbt 2.00 1994 2.00 Ki=10mM // 1gbt.pdf (GBS) +1ing 2.40 1996 2.00 IC50>10mM // 1ing.pdf (ST5) +2bmv 2.11 2006 2.00 Kd=10mM // 2bmv.pdf (BEN) +2hds 1.16 2006 2.00 Ki=10mM // 2hds.pdf (4MB) +2r58 2.00 2007 2.00 Kd=10mM // 2r58.pdf (MLY) +3c2f 2.35 2008 2.00 Kd=10.1mM // 3c2f.pdf (PRP) +3g2y 1.31 2009 2.00 Ki=10mM // 3g2y.pdf (GF4) +3pce 2.06 1998 2.00 Ki=10mM // 3pce.pdf (3HP) +3rv3 1.91 2011 2.00 IC50=10mM // 3rup.pdf (ADP) +4awj 2.50 2012 2.00 Kd~10000uM // 3ztc.pdf (V6F) +4ctk 1.53 2014 2.00 IC50>10mM // 4ctj.pdf (SVN) +4kz5 1.35 2014 2.00 Ki<10mM // 4kz3.pdf (1U3) +4qsu 1.90 2014 2.00 Kd=10mM // 4qsu.pdf (TDR) +4qsv 1.90 2014 2.00 Kd=10mM // 4qsv.pdf (THM) +4u58 2.56 2015 2.00 Kd>10.0mM // 4u54.pdf (3C6) +4ty8 2.78 2015 2.03 Kd=9.31mM // 4txs.pdf (3AV) +2ks9 NMR 2010 2.04 Ki=9.02mM // 2ks9.pdf (11-mer) +1jfh 2.03 1998 2.05 Ki=9mM // 1jfh.pdf (MA2-MA3) +4e4a 1.45 2012 2.05 IC50=9mM // 4e3d.pdf (JKE) +4ty9 2.78 2015 2.05 Kd=8.96mM // 4txs.pdf (3B0) +4x8t 2.20 2015 2.05 Kd=8.9mM // 4x8s.pdf (3Z8) +1qq9 1.53 2000 2.06 Ki=8.7mM // 1qq9.pdf (MET) +1rdi 1.80 1996 2.06 Ki=8.8mM // 1rdi.pdf (MFU) +2zg3 3.00 2008 2.06 Kd=8.7mM // 2zg1.pdf (SIA) +4u54 2.41 2015 2.06 Kd=8.7mM // 4u54.pdf (3C5) +3ao4 1.95 2011 2.07 Kd=8.5mM // 3ao1.pdf (833) +4b0c 2.70 2012 2.07 Kd=8.5mM // 4b0b.pdf (C9H) +3rxp 1.60 2011 2.08 IC50=8.3mM // 3rxp.pdf (SW3) +1njj 2.45 2003 2.10 Ki=8mM // 1njj.pdf (GET) +2zg1 2.70 2008 2.10 Kd=8.0mM // 2zg1.pdf (SIA) +4aml 1.60 2012 2.10 IC50=8mM // 2uwg.pdf (GYU) +4cs9 2.01 2014 2.10 Kd=8mM // 4cs8.pdf (AMP) +3uf9 2.68 2012 2.11 Ki=7.78mM // 3uf9.pdf (FST) +1qx1 1.30 2003 2.12 Ki=7.5mM // 1qx1.pdf (GUL) +2w8w 2.14 2009 2.12 Kd=7.5mM // 2w8j.pdf (PLS) +3gv9 1.80 2009 2.12 Ki=7.5mM // 3gqz.pdf (GV9) +1p2g 2.30 2003 2.13 Ki=7.4mM // 1p2g.pdf (8-mer) +1uxb 1.75 2004 2.15 Kd=7mM // 1uxb.pdf (SIA-GAL) +3rxg 1.70 2011 2.15 IC50=7.1mM // 3rxg.pdf (SZ3) +4b0j 2.50 2012 2.15 Kd=7.1mM // 4b0b.pdf (3MQ) +4q90 1.54 2015 2.15 Ki=7.0mM // 4q7p.pdf (4H2) +5cs3 2.50 2015 2.15 Kd=7.0mM // 5cs3.pdf (EP1) +2ay9 2.50 1999 2.16 Kd=6.9mM // 2ay9.pdf (5PV) +4tim 2.40 1992 2.16 Ki=6.9mM // 4tim.pdf (2PG) +3gqz 1.80 2009 2.17 Ki=6.7mM // 3gqz.pdf (GF7) +3l7d 2.00 2010 2.18 Ki=6.55mM // 3l79.pdf (DK5) +4ahr 1.90 2012 2.19 Kd=6.5mM // 3vq4.pdf (I2E) +4ahs 1.75 2012 2.19 Kd=6.4mM // 3vq4.pdf (AKH) +4amx 2.10 2013 2.19 Ki=6.5mM // 2x2i.pdf (5GF) +4jdf 1.69 2013 2.19 Kd=6.4mM // 4jdf.pdf (SPD) +4mre 1.58 2014 2.19 Kd=6.4mM // 4mrd.pdf (2C9) +1w1v 1.85 2005 2.20 IC50=6.3mM // 1w1v.pdf (ALJ) +2vvo 1.85 2008 2.20 IC50=6.3mM // 2vvo.pdf (A6P) +4eh8 2.20 2012 2.20 IC50=6247uM // 4eh2.pdf (0OP) +1x8d 1.80 2005 2.21 Kd=6.16mM // 1x8d.pdf (RNS) +4g0z 1.75 2012 2.21 Kd=6.13mM // 4g0p.pdf (5GP) +1icj 1.90 1999 2.22 Ki=6mM // 1icj.pdf (PGO) +1m0n 2.20 2002 2.22 Ki=6.0mM // 1m0n.pdf (HCP) +2aac 1.60 1997 2.22 Kd=6mM // 2aac.pdf (FCB) +4aci 1.65 2012 2.22 Kd=6mM // 4aci.pdf (CIT) +4uru 2.83 2015 2.22 Kd=6.0mM // 4uru.pdf (6W2) +4ury 2.47 2015 2.22 Kd=6.0mM // 4uru.pdf (RV1) +4x11 2.30 2015 2.22 Kd=6mM // 4x0z.pdf (3-mer) +1ajp 2.31 1997 2.23 Ki=5.85mM // 1ajp.pdf (OMD) +2igv 1.67 2007 2.23 Kd=5.9mM // 2igv.pdf (2-mer) +3ao5 1.80 2011 2.23 Kd=5.9mM // 3ao1.pdf (BBY) +3i3b 2.20 2010 2.23 Ki=5.9mM // 3i3b.pdf (149) +1rdl 1.70 1996 2.24 Ki=5.7mM // 1rdl.pdf (MMA) +2ay8 2.20 1999 2.24 Kd=5.8mM // 2ay8.pdf (4TB) +2os9 1.70 2007 2.24 IC50=5.7mM // 2orj.pdf (INS) +1ukt 2.20 2004 2.25 IC50>5600uM // 1ukt.pdf (4-mer) +1ew8 2.20 2002 2.26 Ki=5.5mM // 1ew8.pdf (PAE) +3ao1 1.90 2011 2.26 Kd=5.5mM // 3ao1.pdf (BZX) +4eh9 2.10 2012 2.26 IC50=5453uM // 4eh2.pdf (0OQ) +4np2 1.75 2014 2.26 Kd=5.5mM // 4mrd.pdf (2L1) +1hge 2.60 1994 2.27 Kd=5.4mM // 1hge.pdf (MNA) +1uto 1.15 2004 2.27 Kd=5.32mM // 1uto.pdf (PEA) +4ahu 1.90 2012 2.27 Kd=5.4mM // 3vq4.pdf (ICO) +4mfe 2.61 2013 2.27 Ki=5.4mM // 4mfe.pdf (3PY) +1ps3 1.80 2003 2.28 Ki=5.2mM // 1ps3.pdf (KIF) +2rjs 2.40 2008 2.28 IC50=5.3mM // 2qve.pdf (296) +3fu0 1.80 2009 2.28 IC50=5308uM // 3fts.pdf (22F) +3ip8 1.50 2009 2.28 Ki=5.2mM // 3ip8.pdf (B85) +2ay1 2.20 1999 2.29 Kd=5.14mM // 2ay1.pdf (AHC) +4ddk 1.75 2013 2.29 Kd=5.1mM // 4ddh.pdf (0HN) +4ehv 1.60 2012 2.29 IC50=5103uM // 4eh2.pdf (0SJ) +1hyv 1.70 2001 2.30 IC50>5mM // 1hyv.pdf (TTA) +1inh 2.40 1996 2.30 IC50=5mM // 1inh.pdf (ST6) +1jdj 2.20 2002 2.30 IC50=5mM // 1jdj.pdf (CFP) +1n1g 2.50 2003 2.30 IC50~5mM // 1n1g.pdf (BCP) +1o4g 1.55 2004 2.30 IC50>5mM // 1o4g.pdf (I59) +1uxa 1.50 2004 2.30 Kd=5mM // 1uxa.pdf (SIA-GAL) +1w1p 2.10 2005 2.30 IC50=5.0mM // 1w1p.pdf (GIO) +2ay7 2.40 1999 2.30 Kd=5.0mM // 2ay7.pdf (CLT) +2hdu 1.49 2006 2.30 Ki=5mM // 2hdu.pdf (F12) +2xix 2.40 2011 2.30 IC50>5000uM // 2xix.pdf (XIX) +2xlc 2.70 2011 2.30 Ki~5mM // 2xlc.pdf (DEP) +3dyo 1.80 2008 2.30 Ki=5.0mM // 3dyo.pdf (IPT) +3kgq 1.70 2010 2.30 Ki=5mM // 3kgq.pdf (CIT) +3mhw 1.45 2010 2.30 Ki=5.03mM // 3mhw.pdf (ABV) +3pcg 1.96 1998 2.30 Ki=5mM // 3pcg.pdf (4HP) +3rv4 1.98 2011 2.30 Ki=5mM // 3rup.pdf (ADP) +4b6e 2.46 2012 2.30 IC50>5mM // 4b6e.pdf (10L) +4e3d 1.60 2012 2.30 IC50=5mM // 4e3d.pdf (GTQ) +4g0y 1.65 2012 2.30 Kd=4.99mM // 4g0p.pdf (AMP) +4jsz 1.90 2013 2.30 Ki=5000uM // 4js6.pdf (FB2) +4led 2.37 2014 2.30 Kd~5mM // 4led.pdf (XXR) +4wh7 1.62 2014 2.30 IC50>5mM // 4wh7.pdf (8H8) +1m0o 2.40 2002 2.31 Ki=4.9mM // 1m0o.pdf (MPM) +4y0a 1.91 2015 2.31 Ki=4950uM // 4y0a.pdf (SKM) +2qve 2.00 2008 2.32 IC50=4.8mM // 2qve.pdf (247) +5aol 1.50 2015 2.32 Kd=4800uM // 5ab9.pdf (UFV) +1z6d 1.54 2005 2.34 Ki=4.6mM // 1z6d.pdf (IMP) +4iie 2.00 2013 2.34 Ki=4.6mM // 4iic.pdf (CGB) +1qi0 2.10 2000 2.35 Ki=4.5mM // 1qi0.pdf (CBI) +3gtc 1.90 2009 2.35 Ki=4.5mM // 3gqz.pdf (GTC) +4k3k 1.85 2013 2.35 IC50=4.44mM // 4k3k.pdf (SFK) +1o4j 1.70 2004 2.36 IC50=4.4mM // 1o4j.pdf (IS2) +3g2z 1.50 2009 2.36 Ki=4.4mM // 3g2y.pdf (GZ2) +3t0d 1.93 2012 2.37 Ki=4.3mM // 3t08.pdf (149) +4jck 1.15 2013 2.37 Kd=4.3mM // 4jc1.pdf (1LL) +6rnt 1.80 1993 2.37 Kd=4.3mM // 6rnt.pdf (2AM) +3f6e 1.34 2008 2.38 Kd=4.14mM // 3f6b.pdf (8PA) +4aj2 1.75 2012 2.38 Kd=4200uM // 4aj1.pdf (52C) +1f73 1.95 2000 2.39 Ki=4.1mM // 1f73.pdf (HMN) +1nwl 2.40 2003 2.39 Ki=4.1mM // 1nwl.pdf (964) +4nyt 2.25 2014 2.39 Kd=4.1mM // 4nyt.pdf (PC) +4tya 2.94 2015 2.39 Kd=4.04mM // 4txs.pdf (3AE) +1cam 1.70 1993 2.40 Kd=4mM // 1cam.pdf (BCT) +2wi1 2.30 2009 2.40 IC50>4000uM // 2wi1.pdf (ZZ2) +3dxg 1.39 2009 2.40 Ki=4.0mM // 3dxg.pdf (U5P) +3l7b 2.00 2010 2.40 Ki=4.01mM // 3l79.pdf (DKZ) +3pcb 2.19 1998 2.40 Ki=4mM // 3pcb.pdf (3HB) +3t2t 1.90 2011 2.40 Kd>4mM // 3t1l.pdf (MQT) +4u5l 2.53 2015 2.40 Kd=4.0mM // 4u54.pdf (3D6) +4zsm 1.96 2015 2.40 IC50~4mM // 4zsm.pdf (4RW) +1o4r 1.50 2004 2.41 IC50=3.9mM // 1o4r.pdf (787) +2wsx 3.50 2010 2.41 Kd=3.9mM // 2wsx.pdf (NM2) +4u5s 2.12 2015 2.41 Kd=3.9mM // 4u54.pdf (3D0) +4u5o 2.00 2015 2.42 Kd=3.8mM // 4u54.pdf (3D5) +1o4h 2.25 2004 2.44 IC50=3.6mM // 1o4h.pdf (772) +1oba 2.45 2003 2.44 Kd=3.6mM // 1oba.pdf (CHT) +1t4s 2.80 2004 2.44 Ki=3.6mM // 1t4s.pdf (VAL) +2i2b 2.10 2007 2.44 Ki=3.6mM // 2i2b.pdf (TAA) +2xiy 2.20 2011 2.44 IC50=3600uM // 2xix.pdf (XIY) +3ked 2.30 2010 2.44 IC50=3.6mM // 3ked.pdf (DAB) +3l7c 1.93 2010 2.44 Ki=3.67mM // 3l79.pdf (DK4) +3mjl 1.90 2010 2.44 Ki=3.6mM // 3mjl.pdf (2AI) +4d62 2.50 2015 2.44 Kd=3.64mM // 4d62.pdf (SIA) +1gbq NMR 1997 2.46 Kd=3.5mM // 1gbq.pdf (12-mer) +1o4o 1.70 2004 2.46 IC50=3.5mM // 1o4o.pdf (HPS) +2aez 3.05 2006 2.46 Ki=3.5mM // 2ade.pdf (DQR) +3l79 1.86 2010 2.46 Ki=3.46mM // 3l79.pdf (DKX) +4ah9 1.70 2012 2.46 Kd=3.5mM // 3vq4.pdf (0MB) +4ddm 1.83 2013 2.46 Kd=3.5mM // 4ddh.pdf (0HO) +4eh6 2.10 2012 2.46 IC50=3471uM // 4eh2.pdf (0ON) +4x8u 2.10 2015 2.46 Ki=3.5mM // 4x8s.pdf (3ZB) +1tok 1.85 2004 2.47 Kd=3.4mM // 1tok.pdf (MAE) +1utl 1.70 2004 2.47 Kd=3.41mM // 1utl.pdf (PRA) +3rik 2.48 2012 2.47 IC50=3.4mM // 3rik.pdf (3RI) +4gne 1.47 2013 2.47 Kd=3.4mM // 4gne.pdf (7-mer) +1gyx 1.35 2002 2.48 Ki=3.3mM // 1gyx.pdf (BEZ) +4u5n 2.31 2015 2.48 Kd=3.3mM // 4u54.pdf (3D4) +1o4q 1.70 2004 2.49 IC50=3.2mM // 1o4q.pdf (256) +4efk 1.70 2013 2.49 Kd=3.2mM // 4ddh.pdf (0OC) +4ej2 2.65 2012 2.49 Ki=3204uM // 4ej2.pdf (D1F) +4kz7 1.43 2014 2.49 Ki=3.2mM // 4kz3.pdf (1U5) +1ai4 2.35 1997 2.50 Ki=3.13mM // 1ai4.pdf (HAA) +3g30 1.80 2009 2.51 Ki=3.1mM // 3g2y.pdf (G30) +4ctj 1.47 2014 2.51 IC50=3.12mM // 4ctj.pdf (3A9) +1rq2 1.86 2004 2.52 IC50=3mM // 1rq2.pdf (CIT) +1wdr 1.35 2005 2.52 Kd=3.05mM // 1wdr.pdf (MAL) +3ad7 2.20 2010 2.52 Kd=3.01mM // 3ad7.pdf (MTG) +3bf1 2.30 2008 2.52 Kd=3mM // 3bex.pdf (ADP) +3fq7 2.15 2009 2.52 IC50=3mM // 3fq7.pdf (PXG) +3gr2 1.80 2009 2.52 Ki=3mM // 3gqz.pdf (GF4) +3mfv 1.90 2010 2.52 Ki=3000uM // 3mfv.pdf (Z70) +3vdb 2.05 2012 2.52 Ki=3.03mM // 3vd4.pdf (149) +4e3f 1.50 2012 2.52 IC50=3mM // 4e3d.pdf (GRE) +4g0q 1.80 2012 2.52 Kd=3.00mM // 4g0p.pdf (C5P) +4urz 2.24 2015 2.52 Kd=3.0mM // 4uru.pdf (VJP) +4hj2 2.10 2013 2.53 Kd=2.95mM // 4hj2.pdf (LZ6) +1iup 1.60 2002 2.54 Ki=2.9mM // 1iup.pdf (ISB) +1il3 2.80 2002 2.55 IC50=2.8mM // 1il3.pdf (7DG) +1kf0 2.50 2002 2.55 Kd=2.80mM // 1kf0.pdf (ACP) +3b3s 1.18 2007 2.55 Ki=2800uM // 3b3s.pdf (LEU) +3ovn 1.95 2011 2.55 Kd=2.8mM // 3ao1.pdf (MPV) +1gwv 2.50 2003 2.57 Kd=2.68mM // 1gwv.pdf (LAT) +2ria 1.80 2008 2.57 IC50=2.7mM // 2ria.pdf (289) +2wq4 1.42 2010 2.57 Kd=2700uM // 2wq4.pdf (SFU) +3kgp 2.35 2009 2.57 Ki=2.68mM // 3kgp.pdf (4AZ) +2ay5 2.40 1999 2.59 Kd=2.6mM // 2ay5.pdf (IOP) +2jst NMR 2008 2.59 Kd=2.6mM // 2jst.pdf (HLT) +3gvb 1.80 2009 2.59 Ki=2.6mM // 3gqz.pdf (3GV) +4o3a 1.80 2014 2.59 Ki=2.57mM // 4o3a.pdf (ASP) +4o3c 1.50 2014 2.59 Ki=2.57mM // 4o3a.pdf (ASP) +4wef 2.50 2015 2.59 Ki=2577uM // 4wef.pdf (DF4) +1o4p 1.90 2004 2.60 IC50=2.5mM // 1o4p.pdf (791) +2c4v 2.50 2006 2.60 Ki=2.5mM // 2c4v.pdf (CIT) +2r5a 2.30 2007 2.60 Kd=2.5mM // 2r58.pdf (MLZ) +3gwv 2.35 2009 2.60 IC50=2.54mM // 3gwu.pdf (RFX) +3rxf 1.70 2011 2.60 IC50=2.5mM // 3rxf.pdf (4AP) +4up5 1.65 2014 2.60 Kd=2.5mM // 4up0.pdf (94W) +1cze 2.40 2000 2.62 Kd=2.4mM // 1cze.pdf (SIN) +1w1y 1.85 2005 2.62 IC50=2.4mM // 1w1y.pdf (TYP) +2kfh NMR 2009 2.62 Kd=2.4mM // 2kff.pdf (12-mer) +3f37 1.54 2009 2.62 Kd=2.4mM // 3f33.pdf (2MY) +3f38 1.75 2009 2.62 Kd=2.4mM // 3f33.pdf (2MY) +3fk1 1.70 2009 2.62 Ki=2420uM // 3fjx.pdf (GPF) +3rxl 1.70 2011 2.62 IC50=2.4mM // 3rxl.pdf (SZ9) +4lnf 2.95 2013 2.62 IC50=2.4mM // 4lnf.pdf (GLN) +4lno 2.90 2013 2.62 Kd=2.4mM // 4lnf.pdf (GLN) +1ajn 2.36 1997 2.63 Ki=2.32mM // 1ajn.pdf (AAN) +1g5f 1.80 2001 2.64 Ki=2.31mM // 1g5f.pdf (DCE) +1o4i 1.75 2004 2.64 IC50=2.3mM // 1o4i.pdf (219) +3p1d 1.86 2010 2.64 IC50=2.3mM // 3p1d.pdf (MB3) +4i8x 2.23 2013 2.64 Kd=2.3mM // 4i8x.pdf (6P3) +4q7w 1.45 2015 2.64 Ki=2300uM // 4q7p.pdf (6MH) +4q8y 1.45 2015 2.64 Ki=2300uM // 4q7p.pdf (HQT) +4ufl 2.40 2015 2.64 Ki=2.3mM // 4ufh.pdf (DZX) +1il5 2.80 2002 2.66 IC50=2.2mM // 1il5.pdf (DDP) +3a1e 1.95 2009 2.66 Kd=2.2mM // 3a1c.pdf (ACP) +3rxb 1.70 2011 2.66 IC50=2.2mM // 3rxb.pdf (ALG) +4y2p 2.05 2015 2.66 IC50=2200uM // 4y2j.pdf (3C5) +3lvw 2.50 2010 2.67 Ki=2.12mM // 3lvv.pdf (GSH) +1hgi 2.70 1994 2.68 Kd=2.1mM // 1hgi.pdf (ANA) +1o8b 1.25 2003 2.68 Ki=2.1mM // 1o8b.pdf (ABF) +2q72 1.70 2007 2.68 IC50=2.09mM // 2q6h.pdf (IXX) +3rxk 1.60 2011 2.68 IC50=2.1mM // 3rxk.pdf (SZ8) +4b3c 1.90 2013 2.68 Kd=2.1mM // 4b2i.pdf (5H1) +4b3d 1.59 2013 2.68 Kd=2.1mM // 4b2i.pdf (5MI) +3elc 2.50 2009 2.69 Kd=2.02mM // 3elc.pdf (F01) +4usw 2.05 2014 2.69 Kd=2.03mM // 4usu.pdf (ATP) +1br5 2.50 1998 2.70 Ki>2mM // 1br5.pdf (NEO) +1gym 2.20 1996 2.70 IC50=2mM // 1gym.pdf (MYG) +1lt5 1.70 1997 2.70 IC50=2mM // 1lt5.pdf (TDG) +1tc1 1.41 1999 2.70 IC50>2mM // 1tc1.pdf (FMB) +1ylv 2.15 2000 2.70 Ki=2.0mM // 1ylv.pdf (SHF) +2fzc 2.10 2006 2.70 Ki=1990uM // 2fzc.pdf (EOP) +2ha4 2.56 2006 2.70 Kd=2.0mM // 2h9y.pdf (ACH) +2krd NMR 2010 2.70 Kd=2000uM // 2krd.pdf (17-mer) +2ohk 2.20 2007 2.70 IC50~2000uM // 2ohk.pdf (1SQ) +2ow6 1.19 2008 2.70 IC50=2mM // 2ow6.pdf (NK1) +2uyn 1.60 2007 2.70 Kd=2mM // 2uyn.pdf (2KT) +3bra 2.30 2008 2.70 Kd=2000uM // 3bra.pdf (AEF) +3ftz 2.00 2010 2.70 IC50>2mM // 3fh5.pdf (848) +3fud 2.20 2009 2.70 IC50=2000uM // 3fts.pdf (692) +3fuf 2.60 2009 2.70 IC50=2000uM // 3fts.pdf (14O) +3fuh 1.80 2009 2.70 IC50=2000uM // 3fts.pdf (5H1) +3gk2 1.98 2009 2.70 Kd=2mM // 3gk1.pdf (27A) +3gsg 2.10 2009 2.70 Ki=2mM // 3gqz.pdf (GF1) +3hvg 2.26 2009 2.70 IC50=2mM // 3hvg.pdf (EV0) +3rqw 2.91 2012 2.70 Kd=2mM // 3rqw.pdf (ACH) +3sl0 2.00 2011 2.70 Ki=2mM // 3gmz.pdf (FB5) +3zsw 1.80 2012 2.70 Kd>2000uM // 3zcm.pdf (ZSW) +3zsz 2.00 2012 2.70 Kd>2000uM // 3zcm.pdf (OM2) +3zt1 1.75 2012 2.70 Kd>2000uM // 3zcm.pdf (OM1) +4h4b 2.90 2012 2.70 Ki=2.0mM // 4h4b.pdf (11H) +4okp 1.37 2014 2.70 Ki<2mM // 4okp.pdf (2V0) +4old 1.48 2014 2.70 Ki>2mM // 4okp.pdf (2UZ) +4wks 1.63 2014 2.70 Ki=2mM // 4wks.pdf (3QD) +4ypf 2.20 2015 2.70 IC50>2mM // 4ypf.pdf (4FS) +4yrc 2.10 2015 2.70 IC50>2mM // 4yrc.pdf (0P6) +4yrg 2.15 2015 2.70 IC50>2mM // 4yrg.pdf (4HU) +4yrr 2.30 2015 2.70 IC50>2mM // 4yrr.pdf (691) +5aok 1.35 2015 2.70 Kd>2000uM // 5ab9.pdf (GOH) +4kpz 2.09 2014 2.71 IC50=1950uM // 4knr.pdf (1SF) +1pfu 1.91 2004 2.72 Kd=1900uM // 1pfu.pdf (MPJ) +2rkd 1.90 2008 2.72 Ki=1.9mM // 2rk7.pdf (3PP) +3p4r 3.05 2010 2.72 Ki=1.9mM // 3p4p.pdf (GUA) +1dg9 1.90 1999 2.74 Ki=1.8mM // 1dg9.pdf (EPE) +2qwb 2.00 1998 2.74 Ki=1820uM // 2qwb.pdf (SIA) +2vyt 1.90 2008 2.74 Kd=1.84mM // 2vyt.pdf (MLZ) +4m6u 1.80 2014 2.74 Ki=1.8mM // 4m6u.pdf (TTN) +4ndu 1.30 2014 2.74 Kd=1.8mM // 4ndu.pdf (AMG) +1rql 2.40 2004 2.75 Ki=1.79mM // 1rql.pdf (VSO) +1ny2 2.30 2003 2.76 Ki=1.75mM // 1ny2.pdf (5-mer) +4bt5 1.10 2013 2.76 Ki=1.72mM // 4bt3.pdf (23B) +2bet 2.20 2004 2.77 Ki=1.7mM // 2bet.pdf (DEZ) +2p3o 2.76 2007 2.77 IC50=1.7mM // 2p3l.pdf (GTA) +3fcq 1.75 2009 2.77 Ki=1.7mM // 3f28.pdf (M3S) +3l0n 1.74 2010 2.77 IC50=1680uM // 3ex5.pdf (S5P) +4a4h NMR 2011 2.77 Kd=1.706mM // 4a4e.pdf (DA2) +4g5y 1.80 2013 2.77 Kd=1.7mM // 4ddh.pdf (0OC) +4kz3 1.67 2014 2.77 Ki=1.7mM // 4kz3.pdf (1U1) +4urv 2.58 2015 2.77 Kd=1.7mM // 4uru.pdf (UMK) +4ykk 1.38 2015 2.77 Ki=1.7mM // 4ykj.pdf (DSN) +2yiv 1.28 2012 2.78 Ki=1.66mM // 2yiv.pdf (NBN) +3ftw 1.85 2009 2.78 IC50=1.67mM // 3ftw.pdf (11X) +4yrt 2.05 2015 2.78 IC50=1.65mM // 4yrt.pdf (781) +2bge 1.80 2005 2.80 IC50=1.6mM // 2bge.pdf (T2D) +2bza 1.90 1999 2.80 Ki=1.58mM // 2bza.pdf (ABN) +3zt4 2.20 2012 2.80 Kd=1570uM // 3zcm.pdf (ZT2) +4kz8 2.28 2014 2.80 Ki=1.6mM // 4kz3.pdf (1U6) +4urw 2.76 2015 2.80 Kd=1.6mM // 4uru.pdf (DXO) +4yw2 2.00 2015 2.80 Kd=1.6mM // 4yw1.pdf (SIA) +3djx 1.69 2009 2.81 Ki=1557.9uM // 3djo.pdf (C5P) +4eh4 2.50 2012 2.81 IC50=1534uM // 4eh2.pdf (0OL) +4oyt 2.40 2014 2.81 Ki=1.55mM // 4oyt.pdf (FON) +4rrg 1.93 2015 2.81 Kd=1538.5uM // 4rr6.pdf (A3T) +1czc 2.50 2000 2.82 Kd=1.5mM // 1czc.pdf (GUA) +1p17 2.70 2004 2.82 Kd=1.5mM // 1p17.pdf (IMP) +2a3a 2.10 2005 2.82 IC50=1500uM // 2a3a.pdf (TEP) +2rib 1.80 2008 2.82 IC50=1.5mM // 2ria.pdf (GMH) +2w6z 1.90 2009 2.82 IC50=1500uM // 2w6m.pdf (L21) +2xj0 3.10 2011 2.82 IC50=1500uM // 2xix.pdf (XJ0) +2yc0 2.15 2011 2.82 IC50=1500uM // 2ybk.pdf (2HG) +3fue 2.38 2009 2.82 IC50=1510uM // 3fts.pdf (11S) +3lka 1.80 2010 2.82 Kd=1.5mM // 3lka.pdf (M4S) +3ppr 2.10 2011 2.82 Kd=1.5mM // 3ppo.pdf (4CS) +4dsu 1.70 2012 2.82 Kd=1.5mM // 4dsn.pdf (BZI) +4k7i 2.25 2014 2.82 Kd=1500uM // 4k7i.pdf (CAQ) +4pb1 2.80 2014 2.82 Kd=1530uM // 4pb1.pdf (RBV) +4z46 1.85 2015 2.82 Kd=1.51mM // 4z46.pdf (1PT) +4yz5 2.27 2015 2.83 Kd=1.48mM // 4yw1.pdf (SLT) +3fu3 2.00 2009 2.84 IC50=1443uM // 3fts.pdf (92G) +3moh 2.10 2010 2.84 Ki=1460uM // 3moe.pdf (PGA) +3zt2 1.70 2012 2.84 Kd=1435uM // 3zcm.pdf (ZT2) +4cgj 2.15 2013 2.84 Kd=1460uM // 4ce9.pdf (NZL) +1il4 2.60 2002 2.85 IC50=1.4mM // 1il4.pdf (9DG) +2a29 NMR 2005 2.85 Kd=1.4mM // 2a29.pdf (ANP) +2ork 1.89 2007 2.85 IC50=1.4mM // 2orj.pdf (IPD) +3atk 1.74 2011 2.85 IC50=1400uM // 3atk.pdf (SZ1) +3k3g 2.40 2009 2.85 IC50=1.4mM // 3k3g.pdf (MMU) +3rxa 1.70 2011 2.85 IC50=1.4mM // 3rxa.pdf (SZ1) +3udh 1.70 2012 2.85 Kd=1.4mM // 3udh.pdf (091) +4luv 1.40 2013 2.85 Kd=1400uM // 4luo.pdf (1XS) +4mlt 2.00 2014 2.85 Ki=1.4mM // 4mlt.pdf (TM4) +4x47 2.00 2015 2.85 IC50=1.41mM // 4x47.pdf (DAN) +4ym2 2.10 2015 2.85 Kd=1400uM // 4ym2.pdf (SGA-BGC) +3qx8 2.30 2011 2.86 Kd=1.37mM // 3qx8.pdf (GTG) +3zt3 1.95 2012 2.86 Kd=1375uM // 3zcm.pdf (ZT4) +4ouj 1.46 2014 2.86 Kd=1.39mM // 4ouj.pdf (LBT) +4pd5 2.91 2014 2.86 Kd=1370uM // 4pb1.pdf (GEO) +4fgz 1.99 2012 2.87 IC50=1350uM // 4fgz.pdf (CQA) +1e34 1.80 2000 2.88 Ki=1.32mM // 1e34.pdf (TPX) +2woq 1.75 2009 2.88 Ki=1.33mM // 2woq.pdf (AYC) +4a4f NMR 2011 2.88 Kd=1.317mM // 4a4e.pdf (2MR) +4ucv 2.60 2015 2.88 IC50=1310uM // 4ucv.pdf (I6G) +1cet 2.05 1999 2.89 Ki=1.3mM // 1cet.pdf (CLQ) +1iih 2.20 2001 2.89 Ki=1.3mM // 1iih.pdf (3PG) +1ugp 1.63 2004 2.89 Ki=1.3mM // 1ugp.pdf (BUA) +2k2r NMR 2008 2.89 Kd=1.3mM // 2k2r.pdf (10-mer) +2wpb 2.05 2010 2.89 Ki=1.3mM // 2wnz.pdf (ZZI) +2wtx 2.20 2010 2.89 Ki=1.3mM // 2wtx.pdf (VDO) +3f36 1.70 2009 2.89 Kd=1.3mM // 3f33.pdf (IP0) +3g31 1.70 2009 2.89 Ki=1.3mM // 3g2y.pdf (GF1) +4b35 1.40 2013 2.89 Kd=1.3mM // 4b2i.pdf (4ME) +4cd8 1.47 2014 2.89 Ki=1.3mM // 4cd4.pdf (2-mer) +4gqq 1.35 2012 2.89 Ki=1.3mM // 4gqq.pdf (0XR) +4kzb 1.37 2014 2.89 Ki=1.3mM // 4kz3.pdf (NZ2) +4llx 1.75 2014 2.89 Ki=1300uM // 4lkq.pdf (5ZE) +4u5u 1.96 2015 2.89 Kd=1.3mM // 4u54.pdf (3D2) +4urx 2.49 2015 2.89 Kd=1.3mM // 4uru.pdf (HXY) +5aes 2.75 2015 2.89 IC50~1.3mM // 5aes.pdf (5B0) +3c2u 1.30 2008 2.90 Ki=1.25mM // 3c2u.pdf (BTP) +5aom 1.74 2015 2.90 Kd=1270uM // 5ab9.pdf (FY8) +1ms0 2.50 2003 2.91 Ki=1.23mM // 1ms0.pdf (DAN) +2ay4 2.20 1999 2.91 Kd=1.24mM // 2ay4.pdf (PPT) +2pri 2.30 1998 2.91 Ki=1.23mM // 2pri.pdf (D6G) +4kc1 1.50 2013 2.91 IC50=1220uM // 4kc1.pdf (WS1) +1eef 1.80 2000 2.92 IC50=1.2mM // 1eef.pdf (GAL-I06) +1h2k 2.15 2002 2.92 Ki=1.2mM // 1h2k.pdf (OGA) +1o4k 1.57 2004 2.92 IC50=1.2mM // 1o4k.pdf (PSN) +1p6e 2.30 2003 2.92 Ki=1.21mM // 1p6e.pdf (PC5) +1zp5 1.80 2005 2.92 IC50=1200uM // 1zp5.pdf (2NI) +2aa9 1.50 2006 2.92 IC50=1.2mM // 2aa9.pdf (SKM) +2aay 1.55 2006 2.92 IC50=1.2mM // 2aay.pdf (SKM) +2fkf 2.00 2006 2.92 Kd=1.2mM // 2fkf.pdf (G16) +2fw6 1.85 2006 2.92 Kd=1.2mM // 2fw6.pdf (CIT) +2fwp 1.85 2006 2.92 Kd=1.2mM // 2fwp.pdf (CIT) +2kfg NMR 2009 2.92 Kd=1.2mM // 2kff.pdf (12-mer) +3alt 2.50 2011 2.92 Kd=1.19mM // 3alt.pdf (MLB) +3iaf 2.80 2010 2.92 Ki=1.2mM // 3iae.pdf (TPP) +3k8c 2.10 2010 2.92 Ki=1.2mM // 3k7s.pdf (RES) +4ai5 2.22 2012 2.92 Kd=1.2mM // 4ai5.pdf (ADK) +4ef6 1.94 2013 2.92 Kd=1.2mM // 4ddh.pdf (I2E) +4lm3 1.49 2014 2.92 Ki=1200uM // 4lkq.pdf (9ZE) +4u4s 1.90 2014 2.92 Kd=1200uM // 4u4s.pdf (3C1) +4x14 2.30 2015 2.92 Kd=1.2mM // 4x0z.pdf (4-mer) +4y2q 2.40 2015 2.92 Kd=1200uM // 4y2j.pdf (49N) +5c0k 2.20 2015 2.92 IC50=1200uM // 5c0k.pdf (4WK) +5ct2 2.00 2015 2.92 Kd=1.2mM // 5ct2.pdf (CXS) +1tng 1.80 1994 2.93 Ki=1.17mM // 1tng.pdf (AMC) +3ftv 1.70 2009 2.93 IC50=1167uM // 3fts.pdf (11X) +1p6d 2.00 2003 2.94 Ki=1.15mM // 1p6d.pdf (3PC) +2vmc 1.90 2008 2.94 Kd=1.15mM // 2vmc.pdf (NGA) +4y62 1.60 2015 2.95 IC50=1133uM // 4y62.pdf (48E) +1f4e 1.90 2000 2.96 Ki=1.1mM // 1f4e.pdf (TPR) +1w1t 1.90 2005 2.96 IC50=1.1mM // 1w1t.pdf (CHQ) +1ykp 2.41 2005 2.96 Kd=1100uM // 1ykp.pdf (DHB) +2br6 1.70 2005 2.96 Ki=1.10mM // 2br6.pdf (HSL) +2kdh NMR 2009 2.96 Kd=1.1mM // 2kdh.pdf (KDH) +2w8j 1.50 2009 2.96 Kd=1.1mM // 2w8j.pdf (PLS) +3dhv 2.00 2008 2.96 Kd=1.1mM // 3dhv.pdf (DAL) +3g34 1.31 2009 2.96 Ki=1.1mM // 3g2y.pdf (1CE) +3imc 1.60 2009 2.96 Kd=1100uM // 3imc.pdf (BZ3) +3img 1.80 2009 2.96 Kd=1.1mM // 3img.pdf (BZ3) +4bgy 2.68 2013 2.96 Kd=1.1mM // 4bgw.pdf (3-mer) +4dst 2.30 2012 2.96 Kd=1.1mM // 4dsn.pdf (9LI) +4k3l 1.50 2013 2.96 IC50=1.1mM // 4k3k.pdf (PHE) +4mrg 1.69 2014 2.96 Kd=1.1mM // 4mrd.pdf (24W) +4owm 1.99 2014 2.96 Ki=1090uM // 4n5v.pdf (3F0) +2hw2 1.45 2007 2.97 Ki=1.07mM // 2hw2.pdf (RFP) +4ceb 1.75 2013 2.97 Kd=1080uM // 4ce9.pdf (ZSV) +2rnw NMR 2008 2.98 Kd=1051uM // 2rnw.pdf (15-mer) +3ckb 2.30 2008 2.98 Kd=1.04mM // 3ck7.pdf (MLR) +3djq 1.53 2009 2.98 Ki=1046.4uM // 3djo.pdf (UDP) +4ibc 1.75 2014 2.98 Kd=1049uM // 4ibb.pdf (12G) +5aba 1.62 2015 2.98 Kd=1040uM // 5ab9.pdf (UL7) +3ump 1.85 2012 2.99 Ki=1026uM // 3umo.pdf (ATP) +4a4g NMR 2011 2.99 Kd=1.025mM // 4a4e.pdf (DA2) +4bps 1.08 2013 2.99 Ki=1.02mM // 4bps.pdf (3EB) +1ecq 2.00 2000 3.00 Ki=1.0mM // 1ecq.pdf (DXG) +1hqg 2.00 2001 3.00 Ki=1.0mM // 1hqg.pdf (ORN) +1mcz 2.80 2003 3.00 Ki=1mM // 1mcz.pdf (RMN) +1ux7 1.50 2004 3.00 Kd=1mM // 1ux7.pdf (3-mer) +1w7h 2.21 2005 3.00 IC50>1mM // 1w7h.pdf (3IP) +1wbg 2.20 2005 3.00 IC50=1mM // 1wbg.pdf (L03) +1wbo 2.16 2005 3.00 IC50>1mM // 1wbo.pdf (2CH) +1ws4 1.90 2005 3.00 Kd=1.00mM // 1ws4.pdf (GYP) +1yc5 1.40 2005 3.00 IC50=1.0mM // 1yc5.pdf (NCA) +1z9h 2.60 2005 3.00 IC50=1mM // 1z9h.pdf (IMN) +1zm7 2.20 2005 3.00 IC50>1000uM // 1zm7.pdf (TTP) +2f1b 1.45 2006 3.00 IC50=1000uM // 2f18.pdf (GB3) +2h2e 2.60 2006 3.00 Kd>1000uM // 2h2e.pdf (SA8) +2q8h 2.00 2007 3.00 Kd=1mM // 2q8g.pdf (TF4) +2r0y 1.75 2007 3.00 Kd=1mM // 2r0y.pdf (13-mer) +2rka 1.95 2008 3.00 Ki=1mM // 2rk7.pdf (PGA) +2v3u 1.74 2007 3.00 Kd=1mM // 2v3u.pdf (DSN) +2vin 1.90 2008 3.00 IC50=1mM // 2vin.pdf (505) +2vtm 2.25 2008 3.00 IC50=1mM // 2vta.pdf (LZM) +2wa3 2.50 2010 3.00 IC50=1mM // 2w0x.pdf (A29) +2xgm 2.55 2010 3.00 Kd=1mM // 2xgm.pdf (LXN) +2xgo 2.60 2010 3.00 Kd=1mM // 2xgm.pdf (ZKD) +2xp3 2.00 2011 3.00 IC50>1000uM // 2xp3.pdf (B21) +2ych 2.20 2011 3.00 Kd<1mM // 2ych.pdf (ATP) +3ap7 1.53 2011 3.00 Kd=0.99mM // 3ap4.pdf (3-mer) +3d9o 2.00 2008 3.00 Kd=1mM // 3d9k.pdf (14-mer) +3eka 3.10 2009 3.00 IC50=1mM // 3eka.pdf (ASC) +3grj 2.49 2009 3.00 Ki=1mM // 3gqz.pdf (G14) +3ime 2.39 2009 3.00 Kd=1000uM // 3imc.pdf (BZ2) +3nf8 1.90 2011 3.00 IC50>1000uM // 3nf6.pdf (CDQ) +3nk8 1.15 2010 3.00 Kd>1mM // 3nk8.pdf (JKZ) +3ob0 2.85 2011 3.00 IC50~1mM // 3oay.pdf (2M5) +4b2i 1.30 2013 3.00 Kd=1.0mM // 4b2i.pdf (LZ1) +4fe9 2.00 2012 3.00 Kd=990.1uM // 4fe9.pdf (MTT) +4k0o 2.15 2013 3.00 Kd=1mM // 4k0o.pdf (NAG-MBG) +4k5z 1.80 2013 3.00 IC50>1000uM // 4k2y.pdf (1P7) +4k64 2.60 2013 3.00 Kd>1mM // 4k62.pdf (3-mer) +4k72 1.90 2014 3.00 Ki>1000uM // 4joe.pdf (10-mer) +4l51 1.90 2013 3.00 Kd=995uM // 4l4z.pdf (HSX) +4l5j 2.60 2013 3.00 Kd~1mM // 4l4z.pdf (HSX) +4lkh 3.10 2013 3.00 Kd>1.0mM // 4kol.pdf (SIA-NAG) +4llk 1.55 2014 3.00 Ki=990uM // 4lkq.pdf (MEW) +4m5r 1.40 2013 3.00 IC50=1000uM // 4ln7.pdf (MSR) +4o7d 2.30 2014 3.00 IC50~1mM // 4o7d.pdf (ONL) +4oyp 2.28 2014 3.00 IC50>1000uM // 4oya.pdf (BZ2) +4oz2 2.10 2014 3.00 IC50>1000uM // 4oya.pdf (1Z6) +4r3w 1.91 2014 3.00 Ki=1.0mM // 4r3w.pdf (A2P) +4txs 2.78 2015 3.00 Kd=1.01mM // 4txs.pdf (3AQ) +4u0w 2.00 2015 3.00 Kd=1mM // 4u0v.pdf (16G) +4wh9 1.50 2014 3.00 IC50=1mM // 4wh7.pdf (3M8) +5a5o 2.04 2015 3.00 IC50>1mM // 5a5n.pdf (J5I) +5c7b 2.68 2015 3.00 IC50=1mM // 5c0k.pdf (4YD) +1g42 1.80 2001 3.01 Ki=0.97mM // 1g42.pdf (CP2) +1utm 1.50 2004 3.01 Kd=0.972mM // 1utm.pdf (PEA) +4g0p 1.80 2012 3.01 Kd=0.98mM // 4g0p.pdf (U5P) +2vmd 1.90 2008 3.02 Kd=0.95mM // 2vmc.pdf (MBG) +3dc2 2.70 2008 3.02 Ki=950uM // 3dc2.pdf (TLA) +3fuk 1.95 2009 3.02 IC50=966uM // 3fts.pdf (58Z) +4q81 1.55 2015 3.02 Ki=950uM // 4q7p.pdf (7MH) +4xm8 2.70 2015 3.02 IC50=950uM // 4xm6.pdf (41T) +1ogd 1.95 2003 3.03 Kd=0.93mM // 1ogd.pdf (RIP) +1ws5 1.90 2005 3.03 Kd=0.926mM // 1ws5.pdf (MAM) +2ggu 1.90 2006 3.03 IC50=0.94mM // 2ggu.pdf (MLR) +2ha3 2.25 2006 3.03 Kd=930uM // 2h9y.pdf (CHT) +3adv 2.27 2010 3.03 Kd=933uM // 3ads.pdf (SRO) +3esj 2.70 2009 3.03 Kd=0.925mM // 3elc.pdf (CC7) +4lm2 1.55 2014 3.03 Ki=940uM // 4lkq.pdf (8ZE) +4qp2 2.23 2015 3.03 Kd=940uM // 4qp1.pdf (36R) +5aoi 1.78 2015 3.03 Kd=940uM // 5ab9.pdf (RZH) +1rtf 2.30 1997 3.04 Ki=910uM // 1rtf.pdf (BEN) +2pcu 1.60 2007 3.04 IC50=910uM // 2pcu.pdf (5-mer) +3ay0 3.05 2011 3.04 Kd=910uM // 3axz.pdf (ADN) +3t08 2.00 2012 3.04 Ki=0.91mM // 3t08.pdf (IPT) +3t1m 1.55 2011 3.04 Kd=0.91mM // 3t1l.pdf (DQT) +3zvv 2.50 2011 3.04 IC50=915uM // 3zvv.pdf (XAZ) +4i7k 1.72 2013 3.04 Kd=905uM // 4i7j.pdf (MBN) +4lm4 1.48 2014 3.04 Ki=910uM // 4lkq.pdf (JPZ) +1f74 1.60 2000 3.05 Ki=0.9mM // 1f74.pdf (NAY) +1gvk 0.94 2002 3.05 Ki=0.89mM // 1gvk.pdf (4-mer) +1gzg 1.66 2002 3.05 IC50=0.9mM // 1gzg.pdf (LAF) +1o41 1.70 2004 3.05 IC50=0.9mM // 1o41.pdf (300) +1pum 2.30 2004 3.05 IC50=0.9mM // 1pum.pdf (GLB) +1uj5 2.00 2004 3.05 Ki=0.89mM // 1uj5.pdf (R5P) +1uj6 1.74 2004 3.05 Ki=0.89mM // 1uj6.pdf (A5P) +2ohl 2.65 2007 3.05 Kd=900uM // 2ohl.pdf (2AQ) +2vcw 1.95 2008 3.05 IC50=890uM // 2vcq.pdf (ZZA) +4g5f 2.33 2013 3.05 Kd=0.9mM // 4ddh.pdf (0JD) +4guj 1.50 2012 3.05 Kd=0.9mM // 4gui.pdf (SKM) +4u5v 1.97 2015 3.05 Kd=0.9mM // 4u54.pdf (RH2) +5abe 2.00 2015 3.05 Ki=890uM // 5abe.pdf (XQO) +2jfh 1.97 2007 3.06 Ki=870uM // 2jfh.pdf (LK1) +2ksa NMR 2010 3.06 Ki=871uM // 2ks9.pdf (11-mer) +3atm 1.72 2011 3.06 IC50=873uM // 3atm.pdf (TSS) +3hw1 2.48 2009 3.06 IC50=0.87mM // 3hvg.pdf (EV2) +3rxi 1.60 2011 3.06 IC50=873uM // 3rxi.pdf (TSS) +3rxj 1.70 2011 3.06 IC50=873uM // 3rxj.pdf (GBS) +4csy 2.41 2014 3.06 Kd=878uM // 4c16.pdf (SIA-MAG-GAL-FUC) +4nyi 2.96 2014 3.06 Kd=868uM // 4nyi.pdf (2PX) +1rnm 2.00 1996 3.07 Ki=844.2uM // 1rnm.pdf (C5P) +1s26 3.00 2004 3.07 Ki=0.85mM // 1s26.pdf (APC) +3mof 1.75 2010 3.07 Ki=860uM // 3moe.pdf (OXL) +4yrs 2.75 2015 3.07 IC50=0.85mM // 4yrs.pdf (4JS) +1hiy 2.60 2001 3.08 Kd=0.83mM // 1hiy.pdf (3AN) +1y1z 1.50 2005 3.08 Ki=0.831mM // 1y1z.pdf (192) +4yv1 1.85 2015 3.08 IC50=830uM // 4yv0.pdf (4K2) +1mdl 1.85 1996 3.09 Ki=810uM // 1mdl.pdf (RMN) +1ugw 1.70 2003 3.09 Kd=0.82mM // 1ugw.pdf (GAL) +4eh5 2.00 2012 3.09 IC50=818uM // 4eh2.pdf (0OM) +1a5v 1.90 1998 3.10 IC50=800uM // 1a5v.pdf (_Y3) +1af2 2.30 1997 3.10 Ki=0.8mM // 1af2.pdf (__U) +1ec9 2.00 2000 3.10 Ki=0.8mM // 1ec9.pdf (XYH) +1pu7 1.93 2003 3.10 Ki=0.8mM // 1pu7.pdf (39A) +1pu8 2.13 2003 3.10 Ki=0.8mM // 1pu8.pdf (EA1) +1swi 2.60 1996 3.10 Kd=800uM // 1swi.pdf (BNZ) +2xdl 1.98 2010 3.10 Kd=790uM // 2xdk.pdf (2DL) +3buf 2.30 2008 3.10 Kd=800uM // 3bra.pdf (AEG) +3f78 1.60 2009 3.10 Kd=800uM // 3f78.pdf (ICF) +3mo8 1.69 2010 3.10 Kd=0.8mM // 3mo8.pdf (12-mer) +4cjr 1.80 2014 3.10 Kd=793uM // 4cie.pdf (FYM) +4j79 1.56 2013 3.10 Kd>800uM // 4j73.pdf (6-mer) +4kz6 1.68 2014 3.10 Ki=0.8mM // 4kz3.pdf (ZB6) +4pxf 2.75 2014 3.10 Kd=0.8mM // 4pxf.pdf (11-mer) +4y2j 2.15 2015 3.10 IC50=800uM // 4y2j.pdf (49G) +4y64 1.60 2015 3.10 Ki=790uM // 4y64.pdf (48C) +1k2i 1.80 2001 3.11 IC50=0.78mM // 1k2i.pdf (SN1) +1uod 1.90 2004 3.11 Kd=0.78mM // 1uod.pdf (G3H) +2ay6 2.20 1999 3.11 Kd=0.78mM // 2ay6.pdf (3IB) +2lto NMR 2013 3.11 Kd=770uM // 2lto.pdf (13-mer) +2lwi NMR 2013 3.11 Ki=773uM // 2lwi.pdf (KOB) +3c2r 2.40 2008 3.11 Kd=0.78mM // 3c2f.pdf (PHT) +3msj 1.80 2010 3.11 IC50=770uM // 3msj.pdf (EV3) +4aj1 1.87 2012 3.11 Kd=770uM // 4aj1.pdf (AJ1) +4ajk 2.03 2012 3.11 Kd=770uM // 4aj1.pdf (88S) +4d52 1.76 2015 3.11 Kd=775uM // 4ah4.pdf (GIV) +4gbz 2.89 2012 3.11 Kd=0.77mM // 4gby.pdf (BGC) +4wf4 1.70 2015 3.11 Kd=777uM // 4wet.pdf (WF4) +1h9l 1.67 2001 3.12 Ki=0.76mM // 1h9l.pdf (4-mer) +2ksb NMR 2010 3.12 Ki=754uM // 2ks9.pdf (11-mer) +4bt3 1.10 2013 3.12 Ki=0.76mM // 4bt3.pdf (WTZ) +4cgi 2.07 2013 3.12 Kd=752uM // 4ce9.pdf (NZL) +4uct 2.10 2015 3.12 IC50=767uM // 4uct.pdf (5U1) +1ax0 1.90 1998 3.13 Kd=0.746mM // 1ax0.pdf (NGA) +3kac 2.00 2009 3.13 IC50=740uM // 3kab.pdf (4BX) +5c5t 1.60 2015 3.13 Kd=746uM // 5c5t.pdf (AKG) +2f1a 1.45 2006 3.14 IC50=720uM // 2f18.pdf (GB2) +2ya7 1.89 2011 3.14 Ki=0.72mM // 2ya5.pdf (ZMR) +3odk 2.30 2010 3.14 IC50=720uM // 3odk.pdf (ODK) +4b34 1.55 2013 3.14 Kd=0.73mM // 4b2i.pdf (ABV) +1e6q 1.35 2001 3.15 Ki=0.7mM // 1e6q.pdf (NTZ) +1eei 2.00 2000 3.15 IC50=0.7mM // 1eei.pdf (GAA) +1k9q NMR 2001 3.15 Kd=700uM // 1k9q.pdf (7-mer) +1noi 2.50 1996 3.15 Ki=700uM // 1noi.pdf (NTZ) +1noj 2.40 1996 3.15 Ki=700uM // 1noj.pdf (NTZ) +1nok 2.40 1996 3.15 Ki=700uM // 1nok.pdf (NTZ) +1rin 2.60 1993 3.15 Kd=0.7mM // 1rin.pdf (MAN) +2fr8 2.60 2006 3.15 Kd=700uM // 2fr8.pdf (NAD) +2p8n 1.94 2007 3.15 Kd=0.7mM // 2p8n.pdf (ADE) +3cgy 2.60 2008 3.15 Kd=715uM // 3cgy.pdf (RDC) +3e73 2.80 2009 3.15 Kd=0.7mM // 3e73.pdf (GSH) +4de5 2.25 2013 3.15 Kd=0.7mM // 4ddh.pdf (0JD) +4fzj 1.63 2013 3.15 Kd=0.7mM // 4ddh.pdf (0W1) +4lw1 1.63 2013 3.15 Kd=710uM // 4luo.pdf (1XS) +4x0z 1.85 2015 3.15 Kd=0.7mM // 4x0z.pdf (4-mer) +2ymd 1.96 2012 3.16 Kd=693uM // 2ymd.pdf (SRO) +3ad8 2.20 2010 3.16 Kd=0.69mM // 3ad7.pdf (PYC) +3ecn 2.10 2008 3.16 IC50=698uM // 3ecn.pdf (IBM) +3f34 1.68 2009 3.16 Kd=0.69mM // 3f33.pdf (DIE) +3f35 1.92 2009 3.16 Kd=0.69mM // 3f33.pdf (DIE) +3kpu 2.40 2010 3.16 Kd=690uM // 3kpj.pdf (ES1) +3lk0 2.04 2010 3.16 Kd=696.9uM // 3lk0.pdf (Z80) +4eh2 2.00 2012 3.16 IC50=692uM // 4eh2.pdf (0OK) +4hnc 1.89 2013 3.17 Ki=0.67mM // 4fp1.pdf (0UT) +4uce 2.95 2015 3.17 Kd=680uM // 4uc8.pdf (MZS) +4x3i 1.80 2015 3.17 Ki=671uM // 4x3h.pdf (7-mer) +1b9s 2.50 1999 3.18 IC50>667uM // 1b9s.pdf (FDI) +1lbk 1.86 2002 3.18 Kd=668uM // 1lbk.pdf (GSH) +1ro7 1.80 2004 3.18 Ki=657uM // 1ro7.pdf (CSF) +2wik 2.10 2009 3.18 Kd=660uM // 2wid.pdf (TC5) +3at1 2.80 1990 3.18 Ki=0.66mM // 3at1.pdf (PAM) +3bug 2.50 2008 3.18 Kd=660uM // 3bra.pdf (AEH) +3kid 2.71 2009 3.18 Ki=656uM // 3kid.pdf (2BS) +1o6i 1.70 2003 3.19 Ki=0.65mM // 1o6i.pdf (DPR-ARG) +2zdx 2.54 2008 3.19 IC50=648uM // 2zdx.pdf (P4A) +3dxh 1.40 2009 3.19 Ki=0.65mM // 3dxh.pdf (UDP) +3g1v 1.30 2009 3.19 Ki=645uM // 3g1v.pdf (5FU) +4gzx 2.45 2012 3.19 Kd=645uM // 4gzp.pdf (SIA) +4mlx 1.65 2014 3.19 Ki=0.65mM // 4mlt.pdf (TM7) +1axz 1.95 1998 3.20 Kd=0.637mM // 1axz.pdf (GAL) +2w0x 2.12 2009 3.20 IC50=625uM // 2w0x.pdf (PD2) +2wij 2.10 2009 3.20 Kd=630uM // 2wid.pdf (TN7) +3kab 2.19 2009 3.20 IC50=630uM // 3kab.pdf (4BL) +4elc 1.80 2012 3.20 Ki=625uM // 4elc.pdf (0QL) +4nrm 2.17 2014 3.20 IC50=627.9uM // 4nrm.pdf (FLC) +5d9p 1.80 2015 3.20 Kd=0.63mM // 5d9p.pdf (NBG) +1s5z 2.00 2005 3.21 Kd=0.62mM // 1s5z.pdf (SON) +3fty 2.15 2009 3.21 IC50=619uM // 3fts.pdf (3IP) +6tim 2.20 1992 3.21 Ki=0.61mM // 6tim.pdf (G3P) +1br6 2.30 1998 3.22 Ki=0.6mM // 1br6.pdf (PT1) +1e6s 1.35 2000 3.22 Ki=0.6mM // 1e6s.pdf (GOX) +1e72 1.60 2001 3.22 Ki=0.6mM // 1e72.pdf (GOX) +1evh 1.80 1999 3.22 Kd=602uM // 1evh.pdf (6-mer) +1ew9 2.00 2002 3.22 Ki=0.6mM // 1ew9.pdf (MMQ) +1k1y 2.40 2003 3.22 Ki=0.6mM // 1k1y.pdf (ACR) +1q5l NMR 2003 3.22 Kd=600uM // 1q5l.pdf (7-mer) +1qwu 2.03 2003 3.22 Ki=0.6mM // 1qwu.pdf (GUL) +1tog 2.31 2004 3.22 Kd=0.6mM // 1tog.pdf (HCI) +1x6u 2.70 2005 3.22 Ki=0.6mM // 1x6u.pdf (DO8) +1zc9 2.00 2006 3.22 Kd=0.6mM // 1zc9.pdf (PMP) +2bv4 1.00 2006 3.22 IC50=600uM // 2bv4.pdf (MMA) +2ri9 1.95 2008 3.22 Ki=0.6mM // 2ri9.pdf (LDY) +2uy3 1.90 2007 3.22 Ki=600uM // 2uy3.pdf (H33) +3aru 1.90 2011 3.22 Kd=600uM // 3arp.pdf (PNX) +3i8t 2.10 2011 3.22 Kd=600uM // 3i8t.pdf (LBT) +4n5d 2.06 2013 3.22 Kd=607uM // 4n5d.pdf (2FQ) +4tyl 1.85 2014 3.22 Kd=600uM // 4tyl.pdf (39O) +1px4 1.60 2004 3.23 Ki=0.59mM // 1px4.pdf (IPT) +2gmk 1.65 2006 3.23 Ki=590uM // 2gmk.pdf (AMP) +3zsy 2.20 2012 3.23 Kd=595uM // 3zcm.pdf (OM3) +4kc4 1.60 2013 3.23 IC50=584uM // 4kc1.pdf (WS3) +4lm1 1.60 2014 3.23 Ki=590uM // 4lkq.pdf (7ZE) +4unp 2.30 2015 3.23 Kd=590uM // 4unn.pdf (TXW) +1gx4 1.46 2003 3.24 Kd=0.580mM // 1gx4.pdf (GAL-NAG) +2r8q 1.50 2007 3.24 IC50=580uM // 2r8q.pdf (IBM) +3qfz 2.39 2011 3.24 Ki=570uM // 3qfz.pdf (NOJ-SO4) +4b2l 1.50 2013 3.24 Kd=0.57mM // 4b2i.pdf (TR7) +4k60 1.50 2013 3.24 IC50=570uM // 4k2y.pdf (1P8) +4luo 1.54 2013 3.24 Kd=580uM // 4luo.pdf (1DZ) +4qlk 1.83 2015 3.24 Ki=0.57mM // 4qlj.pdf (CTT) +4y2u 2.75 2015 3.24 IC50=580uM // 4y2j.pdf (49R) +1v2j 1.90 2004 3.25 Ki=566uM // 1v2j.pdf (BEN) +3ta1 1.90 2011 3.25 Kd=568uM // 3ta1.pdf (ADP) +4lm0 1.66 2014 3.25 Ki=560uM // 4lkq.pdf (5NI) +1l5s 2.10 2002 3.26 Kd=550uM // 1l5s.pdf (URC) +3t1l 1.60 2011 3.26 Kd=0.55mM // 3t1l.pdf (MQT) +4egh 1.60 2012 3.26 IC50=550uM // 4egh.pdf (0OY) +4k66 3.00 2013 3.26 Kd=554uM // 4k62.pdf (4-mer) +4wkt 1.78 2014 3.26 Ki=0.55mM // 4wks.pdf (BUB) +5yas 2.20 1999 3.26 Ki=0.55mM // 5yas.pdf (FAC) +1axr 2.30 1998 3.27 Ki=540uM // 1axr.pdf (HTP) +3ioe 1.95 2009 3.27 Kd=540uM // 3iob.pdf (A7D) +4jbl 2.00 2013 3.27 Kd=0.54mM // 4il5.pdf (MET) +1bcu 2.00 1998 3.28 Kd=0.53mM // 1bcu.pdf (PRL) +1g9t 2.80 2002 3.28 Ki=526uM // 1g9t.pdf (5GP) +1x07 2.20 2005 3.28 Kd=520uM // 1x07.pdf (IPE) +2xgs 2.39 2010 3.28 Kd=0.530mM // 2xgm.pdf (44P) +3d52 1.60 2008 3.28 Ki=520uM // 3d4y.pdf (GHR) +3ms4 2.07 2011 3.28 IC50=524.3uM // 3mqf.pdf (21N) +3tfu 1.94 2011 3.28 Ki=520uM // 3tfu.pdf (PL8) +3zsx 1.95 2012 3.28 Kd=519uM // 3zcm.pdf (N44) +4eh7 2.10 2012 3.28 IC50=520uM // 4eh2.pdf (0OO) +4fl1 1.79 2012 3.28 Kd=520uM // 4fl1.pdf (ANP) +4yv0 1.95 2015 3.28 IC50=530uM // 4yv0.pdf (4JW) +1ax1 1.95 1998 3.29 Kd=0.515mM // 1ax1.pdf (GLC-GAL) +4f20 2.50 2012 3.29 Kd=0.5083mM // 4f1z.pdf (13-mer) +1d7j 1.85 1999 3.30 Kd=500uM // 1d7j.pdf (BUQ) +1k9r NMR 2001 3.30 Kd=500uM // 1k9r.pdf (6-mer) +1lt6 2.20 1997 3.30 IC50=0.5mM // 1lt6.pdf (GAA) +1o4e 2.00 2004 3.30 IC50=0.5mM // 1o4e.pdf (299) +1phw 2.36 2004 3.30 Ki=0.5mM // 1phw.pdf (ROB) +1tpw 1.90 1995 3.30 Ki=0.5mM // 1tpw.pdf (PGH) +1zd2 3.00 2006 3.30 IC50>500uM // 1zd2.pdf (NC3) +1zd3 2.30 2006 3.30 IC50>500uM // 1zd3.pdf (NC4) +2aq7 2.30 2006 3.30 IC50=500uM // 2aq7.pdf (TL5) +2aqb 2.19 2006 3.30 IC50=500uM // 2aqb.pdf (TL6) +2hd1 2.23 2006 3.30 IC50=500uM // 2hd1.pdf (IBM) +2uxx 2.74 2007 3.30 Ki=500uM // 2uxx.pdf (FA9) +2vw2 1.70 2008 3.30 Ki=0.5mM // 2vw1.pdf (NHE) +2w0s 2.92 2008 3.30 Kd=0.5mM // 2v54.pdf (BVP) +2xml 2.55 2010 3.30 IC50=500uM // 2xml.pdf (OGA) +3aaq 2.00 2010 3.30 Ki=0.5mM // 3aaq.pdf (ARU) +3avg 1.70 2012 3.30 IC50>500uM // 3av9.pdf (8-mer) +3avh 1.88 2012 3.30 IC50>500uM // 3av9.pdf (8-mer) +3avi 1.70 2012 3.30 IC50>500uM // 3av9.pdf (8-mer) +3avj 1.70 2012 3.30 IC50>500uM // 3av9.pdf (8-mer) +3avk 1.75 2012 3.30 IC50>500uM // 3av9.pdf (8-mer) +3avm 1.88 2012 3.30 IC50>500uM // 3av9.pdf (8-mer) +3avn 2.10 2012 3.30 IC50>500uM // 3av9.pdf (8-mer) +3ch9 2.20 2008 3.30 IC50=500uM // 3ch9.pdf (XRG) +3gv6 1.76 2009 3.30 Kd>500uM // 2l11.pdf (15-mer) +3h2c 2.60 2009 3.30 IC50=500uM // 3h21.pdf (B58) +3hcm 2.00 2010 3.30 Kd=0.5mM // 3hcm.pdf (S45) +3i90 2.00 2009 3.30 Kd>500uM // 2l11.pdf (11-mer) +3i91 1.55 2009 3.30 Kd>500uM // 2l11.pdf (8-mer) +3l7g 2.70 2010 3.30 Ki=0.5mM // 3l7g.pdf (M44) +3n1v 2.18 2010 3.30 IC50=500uM // 3n1v.pdf (3N1) +3n1w 2.56 2010 3.30 IC50>500uM // 3n1v.pdf (3N2) +3n3l 2.74 2010 3.30 IC50>500uM // 3n1v.pdf (MS0) +3n45 1.88 2010 3.30 IC50>500uM // 3n1v.pdf (3N3) +4b6f 2.89 2012 3.30 IC50~500uM // 4b6e.pdf (20L) +4ddh 2.07 2013 3.30 Kd=0.5mM // 4ddh.pdf (MS0) +4gj8 2.50 2013 3.30 Kd>500uM // 4gj8.pdf (0LU/0LW) +4gj9 2.60 2013 3.30 Kd>500uM // 4gj8.pdf (0M2) +4jss 1.50 2013 3.30 Ki=500uM // 4js6.pdf (BEW) +4mrw 1.96 2014 3.30 Ki=500uM // 4lkq.pdf (MRW) +4msa 1.62 2014 3.30 Ki=500uM // 4lkq.pdf (2ZM) +4np3 1.61 2014 3.30 Kd=0.5mM // 4mrd.pdf (2L2) +4ojq 2.25 2014 3.30 IC50=500uM // 4ojq.pdf (2SX) +4oue 2.35 2014 3.30 Ki>500uM // 4oue.pdf (IPT) +4tz8 2.15 2014 3.30 Kd=500uM // 4tyl.pdf (39U) +4u6e 1.90 2015 3.30 Ki>500uM // 4u1b.pdf (Q02) +4ucr 2.15 2015 3.30 IC50>500uM // 4ucr.pdf (JCF) +4x13 2.00 2015 3.30 Kd=0.5mM // 4x0z.pdf (5-mer) +1i2s 1.70 2002 3.31 Ki=490uM // 1i2s.pdf (CIT) +1pzp 1.45 2004 3.31 Ki=490uM // 1pzp.pdf (FTA) +3msc 1.95 2011 3.31 IC50=484.2uM // 3mqf.pdf (24S) +4kc2 1.70 2013 3.31 IC50=493uM // 4kc1.pdf (WS2) +5c7a 2.36 2015 3.31 IC50=495uM // 5c0k.pdf (4YE) +1pzo 1.90 2004 3.32 Ki=480uM // 1pzo.pdf (CBT) +2wk6 2.50 2009 3.32 Ki=0.48mM // 2wk6.pdf (IUR) +4a4e NMR 2011 3.32 Kd=0.476mM // 4a4e.pdf (2MR) +4cjp 2.00 2014 3.32 Kd=481uM // 4cie.pdf (4D2) +4i7j 1.67 2013 3.32 Kd=480uM // 4i7j.pdf (BNZ) +188l 1.80 1995 3.33 Kd=470uM // 188l.pdf (OXE) +1jlr 2.45 2002 3.33 Kd=465uM // 1jlr.pdf (GTP) +2a3b 1.90 2005 3.33 IC50=469uM // 2a3b.pdf (CFF) +2pnc 2.40 2008 3.33 Ki=466uM // 2pnc.pdf (CLU) +4ab9 1.20 2012 3.33 Kd=466uM // 4ab8.pdf (VXQ) +4b0b 1.90 2012 3.33 Kd=0.47mM // 4b0b.pdf (54F) +4b5t 1.92 2012 3.33 Kd=0.47mM // 4b5s.pdf (2KT) +4b5w 1.79 2012 3.33 Kd=0.47mM // 4b5s.pdf (PYR) +4k2y 2.30 2013 3.33 IC50=470uM // 4k2y.pdf (ES2) +4pd9 3.10 2014 3.33 Kd=470uM // 4pb1.pdf (ADN) +2xoi 1.72 2011 3.34 Ki=0.46mM // 2xog.pdf (SFB) +3f33 1.70 2009 3.34 Kd=0.46mM // 3f33.pdf (PFL) +3ry8 1.40 2011 3.34 Kd=460uM // 3ry8.pdf (FLC) +4b32 1.50 2013 3.34 Kd=0.46mM // 4b2i.pdf (03V) +4bt4 1.60 2013 3.34 Ki=0.46mM // 4bt3.pdf (QFH) +4cp5 2.32 2015 3.34 Kd=452uM // 4cp5.pdf (EOI) +4gwk 1.53 2012 3.34 Kd=460uM // 4gwk.pdf (3PG) +4yuy 1.58 2015 3.34 IC50=460uM // 4yuy.pdf (1SQ) +2qcm 1.67 2007 3.35 IC50=450uM // 2qcd.pdf (JW5) +3c2o 2.30 2008 3.35 Kd=0.45mM // 3c2f.pdf (NTM) +3pwk 1.50 2012 3.35 Ki=0.45mM // 3pwk.pdf (L14) +3zxe 1.67 2011 3.35 Kd=450uM // 3zxe.pdf (PGZ) +4gnf 1.55 2013 3.35 Kd=450uM // 4gne.pdf (15-mer) +4joh 1.47 2014 3.35 Ki=450uM // 4joe.pdf (10-mer) +4lkq 1.62 2014 3.35 Ki=450uM // 4lkq.pdf (1XM) +4ucu 2.10 2015 3.35 IC50=447uM // 4ucu.pdf (8HC) +4wet 1.63 2015 3.35 Kd=444uM // 4wet.pdf (WEF) +1ahy 2.30 1995 3.36 Kd=440uM // 1ahy.pdf (MAE) +2ha7 2.66 2006 3.36 Kd=440uM // 2h9y.pdf (BCH) +2pvv 2.11 2007 3.36 IC50=438uM // 2or4.pdf (OSE) +2vc7 2.05 2008 3.36 Ki=432.7uM // 2vc7.pdf (HT5) +3av9 1.70 2012 3.36 IC50=435uM // 3av9.pdf (8-mer) +3zzh 2.10 2012 3.36 IC50=0.44mM // 3zzf.pdf (ARG) +4cj4 1.80 2014 3.36 Kd=432uM // 4cie.pdf (S3G) +4wyp 1.50 2015 3.36 Kd=440uM // 4wyp.pdf (AMP) +187l 1.80 1995 3.37 Kd=422uM // 187l.pdf (PXY) +1tnh 1.80 1994 3.37 Ki=0.43mM // 1tnh.pdf (FBA) +1v2u 1.80 2004 3.37 Ki=427uM // 1v2u.pdf (BEN) +1v2v 1.80 2004 3.37 Ki=427uM // 1v2v.pdf (BEN) +2c6g 2.20 2006 3.37 IC50=428uM // 2c6g.pdf (GLU) +3d8z 1.98 2009 3.37 Ki=423uM // 3d6o.pdf (TXS) +3n35 2.00 2011 3.37 Kd=431uM // 3n35.pdf (A2G) +4b33 1.50 2013 3.37 Kd=0.43mM // 4b2i.pdf (1NP) +4mrd 2.55 2014 3.37 Kd=428uM // 4mrd.pdf (NAG-BDP) +1z34 2.40 2005 3.38 IC50=0.42mM // 1z34.pdf (2FD) +2fzg 2.25 2006 3.38 Ki=420uM // 2fzg.pdf (EOB) +3a73 2.19 2010 3.38 Kd=420uM // 3a73.pdf (PJ2) +3tay 1.85 2012 3.38 Kd=0.42mM // 3tay.pdf (MN0) +3w07 1.03 2013 3.38 Kd=0.42mM // 3w07.pdf (U5P) +4qll 1.85 2015 3.38 Ki=0.42mM // 4qlj.pdf (CTT) +1toj 1.90 2004 3.39 Kd=0.41mM // 1toj.pdf (HCI) +2j9h 2.40 2006 3.39 Ki=410uM // 2j9h.pdf (GTX) +3mrx 1.95 2011 3.39 IC50=406.5uM // 3mqf.pdf (17S) +4ipn 2.41 2013 3.39 Kd=408.7uM // 4ipn.pdf (1FT) +4lhm 1.52 2014 3.39 Ki=0.41mM // 4lhm.pdf (AZZ) +4ms0 1.79 2014 3.39 Ki=410uM // 4lkq.pdf (2ZX) +1bxr 2.10 1999 3.40 Ki=0.4mM // 1bxr.pdf (ANP) +1f8d 1.40 2001 3.40 Ki=400uM // 1f8d.pdf (9AM) +1hxk 1.50 2002 3.40 IC50=400uM // 1hxk.pdf (DDM) +1ikt 1.75 2001 3.40 Kd=400uM // 1ikt.pdf (OXN) +1il9 3.10 2002 3.40 IC50=0.40mM // 1il9.pdf (MOG) +1jt1 1.78 2003 3.40 Ki=400uM // 1jt1.pdf (MCO) +1l83 1.70 1993 3.40 Kd=0.40mM // 1l83.pdf (BNZ) +1m83 2.20 2002 3.40 Kd=0.4mM // 1m83.pdf (ATP) +1uz4 1.71 2004 3.40 Ki=400uM // 1uz4.pdf (IFL) +1way 2.02 2005 3.40 IC50=400uM // 1way.pdf (L02) +220l 1.85 1998 3.40 Kd=0.4mM // 220l.pdf (BNZ) +223l 1.90 1998 3.40 Kd=0.4mM // 223l.pdf (BNZ) +2jbu 3.00 2007 3.40 IC50=400uM // 2jbu.pdf (12-mer) +2jqk NMR 2007 3.40 Kd=402uM // 2jq9.pdf (19-mer) +2q8i 2.60 2007 3.40 IC50=400uM // 2q8g.pdf (RDC) +2qcd 2.03 2007 3.40 IC50=400uM // 2qcd.pdf (UMP) +2rnx NMR 2008 3.40 Kd=402uM // 2rnw.pdf (13-mer) +2vvp 1.65 2008 3.40 Ki=0.4mM // 2vvo.pdf (5RP) +3d8y 1.72 2009 3.40 Ki=396uM // 3d6o.pdf (T3S) +3jzh 2.05 2009 3.40 Kd=400uM // 3jpx.pdf (5-mer) +3k26 1.58 2009 3.40 Kd=400uM // 3jpx.pdf (12-mer) +4abe 1.30 2012 3.40 Kd=400uM // 4ab8.pdf (913) +5afl 2.35 2015 3.40 IC50=398uM // 5afh.pdf (FHV) +2v2c 1.89 2008 3.41 Ki=0.39mM // 2v2c.pdf (2PG) +3nba 2.68 2010 3.41 Ki=388uM // 3nba.pdf (APC) +4yas 2.00 1999 3.41 Ki=0.39mM // 4yas.pdf (CLX) +1hyz 2.30 2001 3.42 IC50=380uM // 1hyz.pdf (TTO) +2qtn 2.40 2008 3.42 Kd=382uM // 2qtn.pdf (NCN) +2sim 1.60 1994 3.42 Ki=0.38mM // 2sim.pdf (DAN) +2w08 1.70 2009 3.42 Kd=380uM // 2w08.pdf (TPO) +3iob 1.80 2009 3.42 Kd=380uM // 3iob.pdf (A4D) +3kqp 2.40 2010 3.42 Kd=380uM // 3kpj.pdf (ES5) +3muk 1.75 2010 3.42 Kd=380uM // 3muk.pdf (8-mer) +3px9 1.89 2011 3.42 IC50=380uM // 3px8.pdf (JP3) +4c71 1.80 2013 3.42 Ki=384.0uM // 4c6u.pdf (7RD) +4d8a 2.18 2012 3.42 IC50=376uM // 4d8a.pdf (0HY) +4llj 1.56 2014 3.42 Ki=380uM // 4lkq.pdf (1XN) +4mi9 1.85 2014 3.42 Ki=376.87uM // 4mho.pdf (26W) +4n8q 2.08 2014 3.42 Ki=380uM // 4n5v.pdf (FA0) +1kti 1.97 2002 3.43 Ki=370uM // 1kti.pdf (AZC) +1ywi NMR 2005 3.43 Kd=371uM // 1ywi.pdf (10-mer) +2c57 3.10 2006 3.43 Ki=370uM // 2c57.pdf (FA1) +2wig 2.15 2009 3.43 Kd=370uM // 2wid.pdf (TC3) +2xog 1.72 2011 3.43 Ki=0.37mM // 2xog.pdf (SFB) +3axz 2.25 2011 3.43 Kd=372uM // 3axz.pdf (ADN) +3ms7 1.95 2011 3.43 IC50=370uM // 3mqf.pdf (22S) +4k67 2.70 2013 3.43 Kd=372uM // 4k62.pdf (3-mer) +4kw6 3.00 2013 3.43 IC50=374uM // 4kw6.pdf (QDO) +2xp5 1.90 2011 3.44 IC50=360uM // 2xp3.pdf (4FF) +3as2 1.80 2011 3.44 IC50=360uM // 3arp.pdf (POY) +4b4n 1.81 2012 3.44 Kd=362uM // 4b4n.pdf (15-mer) +4umc 2.34 2014 3.44 Ki=360uM // 4uma.pdf (PEQ) +3nik 1.85 2010 3.45 Kd=358.8uM // 3nih.pdf (4-mer) +4c6z 1.80 2013 3.45 Ki=357.0uM // 4c6u.pdf (TLE) +1moq 1.57 1998 3.46 Ki=0.35mM // 1moq.pdf (GLP) +1t48 2.20 2004 3.46 IC50=350uM // 1t48.pdf (BB3) +1wcc 2.20 2005 3.46 IC50=350uM // 1wcc.pdf (CIG) +2wi2 2.09 2009 3.46 IC50=350uM // 2wi1.pdf (ZZ3) +2wi3 1.90 2009 3.46 IC50=350uM // 2wi1.pdf (WI3) +2zfi 1.55 2008 3.46 Ki=350uM // 2zfi.pdf (MG) +3blu 2.00 2008 3.46 Ki=0.35mM // 3blu.pdf (PVS) +3dla 2.35 2009 3.46 Kd=0.35mM // 3dla.pdf (NXX) +3muz 1.90 2011 3.46 Ki=0.35mM // 3muz.pdf (IPT) +3nil 1.75 2010 3.46 Kd=343.2uM // 3nih.pdf (4-mer) +3nuy 2.10 2011 3.46 IC50=345uM // 3nuy.pdf (JPZ) +4bhf 2.05 2014 3.46 IC50=343uM // 4bg1.pdf (MZT) +4gby 2.81 2012 3.46 Kd=0.35mM // 4gby.pdf (XYP) +4k5p 1.85 2013 3.46 Ki=345uM // 4k3n.pdf (1OS) +4nrq 2.50 2014 3.46 IC50=347.2uM // 4nrq.pdf (PD2) +4qp6 3.10 2015 3.46 Kd=343uM // 4qp1.pdf (36N) +4tz2 1.70 2014 3.46 Kd=350uM // 4tyl.pdf (39R) +3mtd 2.10 2011 3.47 IC50=340.5uM // 3mqf.pdf (25E) +3nf7 1.80 2011 3.47 IC50=340uM // 3nf6.pdf (CIW) +3ta0 2.30 2011 3.47 Kd=338uM // 3ta0.pdf (ATP) +4d2d 2.52 2014 3.47 IC50=340uM // 4d2b.pdf (3-mer) +4epy 1.80 2012 3.47 Kd=340uM // 4epr.pdf (0QY) +4h42 2.01 2013 3.47 Ki=341uM // 4h42.pdf (11E) +5ai4 1.93 2015 3.47 IC50=337.1uM // 5ai0.pdf (4VY) +1osv 2.50 2004 3.48 Kd=330uM // 1osv.pdf (13-mer) +1tsi 2.84 1994 3.48 Ki=0.33mM // 1tsi.pdf (4PB) +2c90 2.25 2006 3.48 IC50=330uM // 2c90.pdf (C1M) +2f10 2.90 2006 3.48 Ki=0.33mM // 2f10.pdf (BCZ) +2p3i 1.75 2008 3.48 Kd=0.33mM // 2p3i.pdf (MNA) +3d9m 1.75 2008 3.48 Kd=330uM // 3d9k.pdf (14-mer) +3g1d 1.50 2009 3.48 Ki=330uM // 3g1d.pdf (U) +3gx0 2.30 2009 3.48 Kd=330uM // 3gx0.pdf (GDS) +3nyd 1.23 2011 3.48 Ki=330uM // 3nyd.pdf (3NY) +4k7n 2.30 2014 3.48 Kd=330uM // 4k7i.pdf (MCT) +1c5o 1.90 2000 3.49 Ki=320uM // 1c5o.pdf (BAM) +1gzc 1.58 2002 3.49 Kd=0.32mM // 1gzc.pdf (LAT) +1pzj 1.46 2004 3.49 IC50=0.32mM // 1pzj.pdf (15B) +1utn 1.15 2004 3.49 Kd=0.321mM // 1utn.pdf (ABN) +2ggx 1.90 2006 3.49 IC50=0.32mM // 2ggx.pdf (NPJ) +2qcf 1.22 2007 3.49 IC50=320uM // 2qcd.pdf (5FU) +3d1v 2.70 2009 3.49 Kd=0.324mM // 3d1v.pdf (D1V) +4avs 1.40 2013 3.49 Kd=322uM // 4avs.pdf (N7P) +4b5s 1.68 2012 3.49 Kd=0.32mM // 4b5s.pdf (PYR) +4nyj 2.85 2014 3.49 Kd=322uM // 4nyi.pdf (2PZ) +5ak6 2.15 2015 3.49 IC50=326.4uM // 5ai0.pdf (YPN) +3fcl 1.70 2009 3.50 IC50=315uM // 3fcf.pdf (3FL) +4i7p 1.60 2013 3.50 Kd=317uM // 4i7j.pdf (ES3) +4n3w 1.90 2014 3.50 Ki=315uM // 4n3w.pdf (15-mer) +4wey 1.55 2015 3.50 Kd=318uM // 4wet.pdf (EG6) +1gz9 1.70 2002 3.51 Kd=0.31mM // 1gz9.pdf (FUC-LAT) +2ohm 2.70 2007 3.51 IC50=310uM // 2of0.pdf (8AP) +2r0h 1.90 2008 3.51 Kd=310uM // 2r0h.pdf (CTO) +3nus 2.75 2011 3.51 IC50=311uM // 3nus.pdf (JNZ) +4lpf 2.30 2013 3.51 Ki=310uM // 4lpf.pdf (3TR) +5cp9 1.90 2015 3.51 Kd=0.31mM // 5cp9.pdf (6O5) +1imx 1.82 2001 3.52 Kd=300uM // 1imx.pdf (CPQ) +1jys 1.90 2002 3.52 Ki=300uM // 1jys.pdf (ADE) +1o4d 1.85 2004 3.52 IC50=0.3mM // 1o4d.pdf (262) +1o4f 2.00 2004 3.52 IC50=0.3mM // 1o4f.pdf (790) +1ysg NMR 2005 3.52 Kd=0.30mM // 1ysg.pdf (4FC) +2fyv 1.90 2006 3.52 IC50=0.3mM // 2fyv.pdf (W72) +2j27 1.15 2007 3.52 Ki=0.3mM // 2j27.pdf (PGA) +2vw1 2.39 2008 3.52 Ki=0.3mM // 2vw1.pdf (DAN) +3c14 2.68 2009 3.52 Ki=300uM // 3c14.pdf (POP) +3lcu 2.10 2010 3.52 Kd=300uM // 3lcu.pdf (SAH) +3mfw 1.47 2010 3.52 Ki=300uM // 3mfv.pdf (B3U) +3qw6 1.60 2012 3.52 IC50=300uM // 3qw5.pdf (5-mer) +3tf7 2.75 2011 3.52 Kd~300uM // 3tf7.pdf (9-mer) +3zlv 2.50 2013 3.52 IC50=300uM // 3zlt.pdf (HI6) +3zly 2.11 2013 3.52 IC50=300uM // 3zls.pdf (YSO) +4c70 1.75 2013 3.52 Ki=305uM // 4c6u.pdf (TLJ) +4eky 2.45 2012 3.52 Ki=303.0uM // 4ej2.pdf (D1J) +4g93 4.20 2013 3.52 Kd=300uM // 4g93.pdf (0YP) +4hv7 1.87 2012 3.52 IC50=300uM // 4huo.pdf (19J) +4mrz 1.58 2014 3.52 Ki=300uM // 4lkq.pdf (2ZV) +4oyo 1.75 2014 3.52 IC50>300uM // 4oya.pdf (1WC) +2b4m 2.80 2006 3.53 Kd=295uM // 2b4m.pdf (PBE) +2y67 1.85 2011 3.53 IC50=292uM // 2y66.pdf (N21) +3avf 1.70 2012 3.53 IC50=295.0uM // 3av9.pdf (8-mer) +3h06 2.80 2009 3.53 IC50=292uM // 3h03.pdf (VBP) +3nf6 1.90 2011 3.53 IC50=295uM // 3nf6.pdf (IMV) +4eh3 2.40 2012 3.53 IC50=292uM // 4eh2.pdf (NAR) +4nmr 1.55 2014 3.53 Kd=298uM // 4nmo.pdf (10-mer) +4orx 1.60 2014 3.53 Kd=297uM // 4oru.pdf (PEU) +4ory 1.80 2014 3.53 Kd=297uM // 4oru.pdf (PEU) +185l 1.80 1995 3.54 Kd=290uM // 185l.pdf (IND) +1vjd 1.90 2004 3.54 Kd=0.286mM // 1vjd.pdf (ATP) +2jbv 1.86 2007 3.54 Kd=0.29mM // 2jbv.pdf (FAO) +2o9v 1.63 2007 3.54 Kd=288uM // 2o9v.pdf (10-mer) +3blt 2.20 2009 3.54 Ki=0.29mM // 3blt.pdf (PSY) +3bm8 2.70 2008 3.54 Ki=0.29mM // 3blu.pdf (PSY) +3nf9 1.95 2011 3.54 IC50=290uM // 3nf6.pdf (CD9) +3obq 1.40 2010 3.54 Kd=290uM // 3obq.pdf (9-mer) +4gng 1.73 2013 3.54 Kd=290uM // 4gne.pdf (15-mer) +1v2r 1.70 2004 3.55 Ki=278.96uM // 1v2r.pdf (ANH) +2ay3 2.40 1999 3.55 Kd=0.28mM // 2ay3.pdf (MPP) +2cle 1.50 2007 3.55 Kd=280uM // 2cle.pdf (F6F) +2clf 1.70 2007 3.55 Kd=280uM // 2cle.pdf (F6F) +2clm 1.51 2007 3.55 Kd=280uM // 2cle.pdf (F6F) +2hwg 2.70 2006 3.55 Ki=0.28mM // 2hwg.pdf (OXL) +2qwc 1.60 1998 3.55 Ki=280uM // 2qwc.pdf (DAN) +2xah 3.10 2010 3.55 Ki=284uM // 2xaf.pdf (3PL) +3pjg 2.70 2011 3.55 Ki=283uM // 3pjg.pdf (UGA) +3qvu 2.50 2011 3.55 Ki=283uM // 3qvu.pdf (NPO) +4aji 1.93 2012 3.55 Kd=280uM // 4aj1.pdf (88R) +4k3m 1.85 2013 3.55 Kd=281.2uM // 4k3k.pdf (5-mer) +4mjr 1.62 2013 3.55 Ki=283uM // 4mjp.pdf (0LA) +4n98 1.70 2013 3.55 Ki=280uM // 4n94.pdf (4FC) +4nym 3.55 2014 3.55 Kd=279uM // 4nyi.pdf (RND) +5av0 1.85 2015 3.55 IC50=280uM // 5aut.pdf (47X) +5btx 2.10 2015 3.55 Kd=280uM // 5btx.pdf (CMP) +2hrm 1.70 2007 3.56 Kd=278.5uM // 2hr6.pdf (UC5) +2lsp NMR 2012 3.56 Ki=274uM // 2lsp.pdf (13-mer) +2ycm 1.80 2011 3.56 IC50=274uM // 2yc3.pdf (30A) +4joe 1.14 2014 3.56 Ki=275uM // 4joe.pdf (10-mer) +1h46 1.52 2003 3.57 Ki=270uM // 1h46.pdf (RNP) +1jwm 2.70 2003 3.57 Kd=270uM // 1jwm.pdf (13-mer) +1np0 2.50 2003 3.57 Ki=270uM // 1np0.pdf (NGT) +2l1r NMR 2010 3.57 Kd=270uM // 2l1r.pdf (SXK) +2rly NMR 2007 3.57 Kd=270uM // 2jup.pdf (8-mer) +3ej5 2.50 2009 3.57 IC50=0.27mM // 3ej5.pdf (EJ5) +3ff3 1.37 2009 3.57 Ki=270uM // 3ff3.pdf (GLU) +4abg 1.52 2012 3.57 Kd=271uM // 4ab8.pdf (91B) +4ck3 1.79 2014 3.57 Kd=268uM // 4cie.pdf (K1T) +4ibb 1.75 2014 3.57 Kd=270.7uM // 4ibb.pdf (1DK) +4q8x 1.55 2015 3.57 Ki=270uM // 4q7p.pdf (7FH) +4xm7 2.70 2015 3.57 IC50=267uM // 4xm6.pdf (41S) +5a7b 1.40 2015 3.57 Kd=271uM // 5a7b.pdf (KMN) +1vjc 2.10 2004 3.58 Kd=0.263mM // 1vjc.pdf (ATP) +3dx1 1.21 2009 3.58 Ki=265uM // 3dx0.pdf (YHO) +4g19 2.00 2012 3.58 IC50=261.5uM // 4g19.pdf (GSH) +4y63 1.30 2015 3.58 Ki=261uM // 4y63.pdf (48O) +1gww 1.80 2003 3.59 Kd=0.258mM // 1gww.pdf (GLC) +1nli 1.93 2003 3.59 Kd=260uM // 1nli.pdf (ADE) +2gsu 2.00 2006 3.59 Ki=260uM // 2gsu.pdf (AMP) +2nn8 1.35 2007 3.59 Kd=260uM // 2nn8.pdf (LAT) +2pgj 1.71 2007 3.59 IC50=0.26mM // 2pgj.pdf (N1C) +2pgl 1.76 2007 3.59 IC50=0.26mM // 2pgj.pdf (N1C) +3sl1 1.90 2011 3.59 Kd=260uM // 3gmz.pdf (FB6) +4cd6 1.64 2014 3.59 Ki=0.26mM // 4cd4.pdf (2-mer) +4cjq 1.70 2014 3.59 Kd=256uM // 4cie.pdf (VXO) +4k3r 1.86 2013 3.59 Kd=259.1uM // 4k3k.pdf (6-mer) +4q7v 1.60 2015 3.59 Ki=260uM // 4q7p.pdf (5MH) +1bo5 3.20 1999 3.60 Ki=0.25mM // 1bo5.pdf (FBP) +1d1p 2.20 2000 3.60 Ki=0.25mM // 1d1p.pdf (EPE) +1d7i 1.90 1999 3.60 Kd=250uM // 1d7i.pdf (DSS) +1qw7 1.90 2004 3.60 Ki=0.25mM // 1qw7.pdf (EBP) +1uys 2.80 2004 3.60 Ki=0.25mM // 1uys.pdf (H1L) +1w31 1.90 2005 3.60 Ki=0.25mM // 1w31.pdf (SHO) +1zd4 2.70 2006 3.60 IC50=253uM // 1zd4.pdf (NC6) +2bgr 2.00 2005 3.60 Ki=250uM // 2bgr.pdf (9-mer) +2fzk 2.50 2006 3.60 Ki=250uM // 2fzk.pdf (EOZ) +2oq6 2.00 2007 3.60 IC50=250uM // 2oq6.pdf (OGA) +2q6h 1.85 2007 3.60 IC50=250uM // 2q6h.pdf (CXX) +2qch 1.95 2007 3.60 IC50=250uM // 2qcd.pdf (5IU) +2qpu 1.70 2008 3.60 Kd=0.25mM // 2qpu.pdf (QPU) +2wp1 2.10 2009 3.60 Kd=251uM // 2wp1.pdf (10-mer) +2xdk 1.97 2010 3.60 Kd=250uM // 2xdk.pdf (XDK) +2y68 1.49 2011 3.60 IC50=253uM // 2y68.pdf (T04) +3afk 1.95 2010 3.60 Kd=251.89uM // 3afk.pdf (3-mer) +3b3x 2.50 2007 3.60 Ki=250uM // 3b3x.pdf (A33) +3bb1 2.80 2008 3.60 Kd=0.25mM // 3bb1.pdf (GNP) +3g0i 2.10 2009 3.60 Ki=250uM // 3g0i.pdf (VPR) +3jdw 2.40 1998 3.60 Ki=253uM // 3jdw.pdf (ORN) +3kn0 1.90 2010 3.60 IC50=250uM // 3kmx.pdf (3TO) +3m3o 2.10 2010 3.60 Kd=250.63uM // 3afk.pdf (3-mer) +3pke 1.60 2011 3.60 IC50>250uM // 3pka.pdf (Y10) +3t2p 2.60 2012 3.60 Ki=0.25mM // 3t08.pdf (IPT) +4b3b 1.19 2013 3.60 Kd=250uM // 4b2i.pdf (6-mer) +4c1y 2.23 2014 3.60 Kd=251uM // 4ah4.pdf (MFB) +4meo 1.72 2013 3.60 IC50=250uM // 4men.pdf (25V) +4meq 1.77 2013 3.60 IC50=250uM // 4men.pdf (25O) +8gpb 2.20 1992 3.60 Kd=0.25mM // 8gpb.pdf (AMP) +1g9s 2.80 2002 3.61 Ki=247uM // 1g9s.pdf (IMP) +2kff NMR 2009 3.61 Kd=245uM // 2kff.pdf (12-mer) +2l98 NMR 2011 3.61 Kd=243uM // 2l98.pdf (STL) +2vfz 2.40 2007 3.61 Ki=245uM // 2vfz.pdf (UPF) +3ftu 1.90 2009 3.61 IC50=247uM // 3fts.pdf (RE2) +3jzj 1.40 2010 3.61 Kd=248uM // 3jyr.pdf (ACR) +3sk2 1.01 2011 3.61 Kd=244uM // 3sk2.pdf (GRI) +4a4c 2.70 2012 3.61 Kd=244uM // 2y1n.pdf (12-mer) +4ln2 1.00 2014 3.61 Kd=248uM // 4ln2.pdf (11-mer) +4qp1 2.70 2015 3.61 Kd=247uM // 4qp1.pdf (EMU) +5c91 2.44 2015 3.61 Ki=245.8uM // 5c91.pdf (4YU) +1pb9 1.60 2003 3.62 Ki=241uM // 1pb9.pdf (4AX) +3pcc 1.98 1998 3.62 Ki=240uM // 3pcc.pdf (PHB) +3st6 1.75 2012 3.62 Ki=240uM // 3rv6.pdf (RVE) +3udj 1.80 2012 3.62 IC50=242uM // 3udh.pdf (092) +4bkt 2.35 2013 3.62 Kd=240uM // 4bks.pdf (QD0) +4fxj 2.90 2013 3.62 IC50=240uM // 4fxf.pdf (PHE) +4nrc 1.86 2013 3.62 IC50=241uM // 4nr9.pdf (2LY) +4rrf 1.70 2015 3.62 Kd=239.2uM // 4rr6.pdf (A3S) +4wy3 1.89 2015 3.62 IC50=240uM // 4tww.pdf (3X5) +4yym 1.50 2015 3.62 Kd=240uM // 4yy6.pdf (11-mer) +3fuj 1.90 2009 3.63 IC50=234uM // 3fts.pdf (00G) +3jpx 2.05 2009 3.63 Kd=235uM // 3jpx.pdf (15-mer) +3rxm 1.70 2011 3.63 IC50=232uM // 3rxm.pdf (SW1) +4mm7 2.85 2013 3.63 Ki=235.5uM // 4mm4.pdf (29J) +5dqe 2.18 2015 3.63 Kd=234uM // 5dqe.pdf (5E4) +1gyy 1.35 2002 3.64 Ki=230uM // 1gyy.pdf (FHC) +1j5i NMR 2002 3.64 Kd=230uM // 1j5i.pdf (NCZ) +2azr 2.00 2005 3.64 Ki=230uM // 2azr.pdf (982) +2pem 2.95 2007 3.64 Kd=230uM // 2pem.pdf (7-mer) +2qwg 1.80 1998 3.64 IC50=230uM // 2qwg.pdf (G28) +2rk8 2.00 2008 3.64 Ki=230uM // 2rk7.pdf (PPF) +3px8 1.29 2011 3.64 IC50=230uM // 3px8.pdf (JP2) +4bdi 2.32 2013 3.64 IC50=227.7uM // 4bda.pdf (HAU) +4gui 1.78 2012 3.64 Kd=0.23mM // 4gui.pdf (QIC) +4iuo 1.80 2013 3.64 Kd=0.23mM // 4gui.pdf (QIC) +1b9v 2.35 1999 3.65 IC50=224uM // 1b9v.pdf (RA2) +3vws 2.10 2013 3.65 Kd=225uM // 3vws.pdf (VWS) +4agl 1.70 2012 3.65 Kd=225uM // 4agl.pdf (P84) +4y4v 2.04 2015 3.65 Kd=224uM // 4y4v.pdf (DAL) +1l6y 1.90 2002 3.66 IC50=0.22mM // 1l6y.pdf (4OX) +2qv7 2.30 2008 3.66 Kd=219uM // 2qv7.pdf (ADP) +2rny NMR 2008 3.66 Kd=218uM // 2rnw.pdf (15-mer) +2v00 1.55 2007 3.66 Kd=0.22mM // 2v00.pdf (V15) +3buh 2.30 2008 3.66 Kd=220uM // 3bra.pdf (AED) +3ex6 1.30 2009 3.66 Ki=220uM // 3ex6.pdf (U5P) +3iny 2.75 2011 3.66 Kd=217uM // 3iny.pdf (7DG) +3oy8 2.19 2010 3.66 Kd=220uM // 3oy8.pdf (2-mer) +3pcn 2.40 1998 3.66 Kd=220uM // 3pcn.pdf (DHY) +3t2q 2.40 2012 3.66 Ki=0.22mM // 3t08.pdf (149) +3tsd 2.65 2011 3.66 Ki=218uM // 3tsd.pdf (XMP) +4aia 1.80 2012 3.66 Kd=220uM // 4ai5.pdf (ADK) +4fl2 2.19 2012 3.66 Kd=220uM // 4fl1.pdf (ANP) +2bve 2.20 2006 3.67 IC50=215uM // 2bve.pdf (PH5) +3fts 2.33 2009 3.67 IC50=212uM // 3fts.pdf (STL) +3h2m 2.31 2009 3.67 IC50=215uM // 3h21.pdf (B61) +3h2n 2.40 2009 3.67 IC50=212.6uM // 3h21.pdf (B62) +4cig 1.70 2014 3.67 Kd=214uM // 4cie.pdf (X0P) +4ibd 1.84 2014 3.67 Kd=214.6uM // 4ibb.pdf (1DL) +4lnp 1.41 2014 3.67 Kd=214uM // 4ln2.pdf (10-mer) +4mww 1.90 2013 3.67 IC50=214770nM // 4mwq.pdf (G39) +4n99 2.30 2013 3.67 Ki=216uM // 4n94.pdf (2J1) +1c3x 2.40 1999 3.68 Ki=210uM // 1c3x.pdf (8IG) +1qsc 2.40 1999 3.68 Kd=210uM // 1qsc.pdf (7-mer) +2x6x 1.48 2011 3.68 Kd=210uM // 2x6w.pdf (6-mer) +2za3 2.65 2007 3.68 Ki=210uM // 2za3.pdf (U5P) +3ioc 2.50 2009 3.68 Kd=210uM // 3iob.pdf (A5D) +3isj 2.20 2009 3.68 Kd=210uM // 3imc.pdf (A8D) +3uwl 2.07 2012 3.68 Ki=208uM // 3uwl.pdf (FOZ) +4aje 2.35 2012 3.68 Kd=210uM // 4aj1.pdf (2B4) +4io7 1.92 2013 3.68 Kd=211uM // 4io2.pdf (PHE) +4isu 2.30 2013 3.68 Ki=0.21mM // 4isu.pdf (IKM) +4mx1 1.59 2014 3.68 IC50=209uM // 4mx1.pdf (1MX) +4oru 1.55 2014 3.68 Kd=210uM // 4oru.pdf (PEU) +1l2z NMR 2002 3.69 Kd=203uM // 1l2z.pdf (11-mer) +2a8g 1.99 2006 3.69 Kd=205uM // 2a8g.pdf (GNG) +3clp 2.00 2008 3.69 Kd=205.1uM // 3cl1.pdf (CMP) +3d7b 1.60 2009 3.69 Ki=203uM // 3d6o.pdf (U4S) +4gwi 1.60 2012 3.69 Kd=202uM // 4gwi.pdf (BDZ) +4ovg 1.90 2014 3.69 Ki=204uM // 4ovf.pdf (2VF) +4tte 1.80 2014 3.69 Kd=202uM // 4tt2.pdf (36Z) +5ai0 1.75 2015 3.69 IC50=206.4uM // 5ai0.pdf (JF6) +1bcj 2.10 1998 3.70 Kd=0.20mM // 1bcj.pdf (NGA) +1e37 1.75 2000 3.70 Ki=0.20mM // 1e37.pdf (TPY) +1fwu 1.90 2001 3.70 Kd=0.20mM // 1fwu.pdf (3-mer) +1gz3 2.30 2003 3.70 Ki=0.20mM // 1gz3.pdf (ATP) +1gz4 2.20 2002 3.70 Ki=0.2mM // 1gz4.pdf (ATP) +1h0r 2.10 2003 3.70 Ki=200uM // 1h0r.pdf (FA1) +1i43 3.10 2001 3.70 Ki=200uM // 1i43.pdf (PMC) +1loq 1.50 2002 3.70 Ki=0.2mM // 1loq.pdf (U) +1pdz 2.20 1995 3.70 Ki=0.2mM // 1pdz.pdf (PGA) +1uy6 1.90 2004 3.70 IC50>200uM // 1uy6.pdf (PU3) +1uy7 1.90 2004 3.70 IC50>200uM // 1uy7.pdf (PU4) +1uyd 2.00 2004 3.70 IC50>200uM // 1uyd.pdf (PU8) +1uye 2.00 2004 3.70 IC50>200uM // 1uye.pdf (PU9) +1w70 1.46 2005 3.70 Kd=200uM // 1w70.pdf (15-mer) +1wht 2.00 1994 3.70 Ki=0.2mM // 1wht.pdf (BZS) +2bjm 2.15 2005 3.70 Kd=200uM // 2bjm.pdf (ANF) +2bmz 2.40 2005 3.70 Kd=0.2mM // 2bmz.pdf (XLM) +2bvr 1.25 2006 3.70 Ki=200uM // 2bvr.pdf (4CP) +2fx6 1.57 2006 3.70 Ki=200uM // 2fx6.pdf (270) +3ex2 1.55 2009 3.70 IC50=200uM // 3ewu.pdf (6CN) +3ful 2.39 2010 3.70 IC50=199uM // 3fh5.pdf (52D) +3kd7 2.85 2010 3.70 Kd=200uM // 3kd7.pdf (6-mer) +3l59 2.00 2010 3.70 Kd=200uM // 3l58.pdf (BDJ) +3mrt 1.98 2011 3.70 IC50=200uM // 3mqf.pdf (12E) +3n7a 2.00 2011 3.70 Ki=200uM // 3n59.pdf (FA1) +3zlw 2.12 2013 3.70 IC50=198uM // 3zls.pdf (MT8) +4ayt 2.85 2012 3.70 Ki=0.2mM // 4ayt.pdf (ACP) +4ayx 2.90 2012 3.70 Ki=0.2mM // 4ayt.pdf (ACP) +4b2d 2.30 2012 3.70 Kd=0.20mM // 4b2d.pdf (SER) +4kza 1.60 2014 3.70 Ki=0.2mM // 4kz3.pdf (NZ9) +4l7h 1.85 2013 3.70 IC50>200uM // 4l7h.pdf (1W1) +4l7j 1.65 2013 3.70 IC50>200uM // 4l7j.pdf (1W2) +4o4k 2.10 2014 3.70 IC50=200uM // 4o24.pdf (2PK) +4pji 2.50 2014 3.70 Kd>200uM // 4pj5.pdf (30W) +5c6o 3.00 2015 3.70 Ki>200uM // 5c6o.pdf (4YH) +5c6p 3.00 2015 3.70 Ki>200uM // 5c6o.pdf (4YH) +2vfk 1.50 2008 3.71 Kd=194uM // 2vfk.pdf (AMP) +3fj7 1.70 2009 3.71 Kd=195uM // 3fir.pdf (PEQ) +3g32 1.31 2009 3.71 Ki=0.194mM // 3g2y.pdf (3G3) +3wkc 2.20 2014 3.71 IC50=195uM // 3wk4.pdf (S0J) +4k5m 1.75 2013 3.71 Ki=193uM // 4k3n.pdf (1OV) +4mjq 1.73 2013 3.71 Ki=193uM // 4mjp.pdf (27R) +1ai5 2.36 1997 3.72 Ki=0.189mM // 1ai5.pdf (MNP) +1fwv 2.20 2001 3.72 Kd=0.19mM // 1fwv.pdf (3-mer) +1grp 2.50 1996 3.72 Ki=0.189mM // 1grp.pdf (ICT) +1ugy 2.40 2003 3.72 Kd=0.19mM // 1ugy.pdf (GAL-GLC) +2am4 1.70 2006 3.72 Ki=190uM // 2am4.pdf (U2F) +2h9p 1.91 2006 3.72 Kd=192uM // 2h9m.pdf (11-mer) +2r23 1.65 2008 3.72 Kd=190uM // 2r1w.pdf (KDA) +2yde 2.28 2011 3.72 IC50=189uM // 2ybk.pdf (S2G) +3f5l 1.37 2009 3.72 Ki=0.191mM // 3aht.pdf (LB2) +3ms2 2.10 2011 3.72 IC50=192.4uM // 3mqf.pdf (18S) +3q6z 2.23 2011 3.72 Kd=192uM // 3q6z.pdf (APR) +4jog 1.47 2014 3.72 Ki=190uM // 4joe.pdf (10-mer) +4tk1 2.70 2014 3.72 Kd=190uM // 4tk1.pdf (11-mer) +4tk2 4.10 2014 3.72 Kd=190uM // 4tk1.pdf (11-mer) +4tln 2.30 1982 3.72 Ki=190uM // 4tln.pdf (LNO) +4ufm 2.40 2015 3.72 Ki=190uM // 4ufh.pdf (DGJ) +1b2m 2.00 1999 3.73 Kd=0.185mM // 1b2m.pdf (+U) +2adj 2.90 2005 3.73 Kd=0.187mM // 2adi.pdf (Ca2+) +2vta 2.00 2008 3.73 IC50=185uM // 2vta.pdf (LZ1) +3ati 1.71 2011 3.73 IC50=188uM // 3ati.pdf (SZ4) +3fjg 2.20 2009 3.73 Kd=187uM // 3fir.pdf (3PG) +3h91 1.50 2009 3.73 Kd=185uM // 2l11.pdf (15-mer) +3rxd 1.70 2011 3.73 IC50=188uM // 3rxd.pdf (SZ4) +4fz3 2.10 2013 3.73 Kd=184.3uM // 4fz3.pdf (6-mer) +4y5s 2.54 2015 3.73 Kd~185uM // 4y5s.pdf (AKG) +1f5k 1.80 2001 3.74 Ki=180uM // 1f5k.pdf (BAM) +1ihy 3.00 2002 3.74 Ki=0.18mM // 1ihy.pdf (APR) +1oh4 1.35 2004 3.74 Kd=0.18mM // 1oh4.pdf (7-mer) +2dwx 2.55 2007 3.74 Kd=180uM // 2dwx.pdf (13-mer) +2wq5 1.65 2010 3.74 Kd=180uM // 2wq5.pdf (MIY) +2xp4 1.80 2011 3.74 IC50=180uM // 2xp3.pdf (G14) +3kpv 2.40 2010 3.74 Kd=180uM // 3kpj.pdf (ADE) +3mrv 1.94 2011 3.74 IC50=180uM // 3mqf.pdf (16F) +3v30 1.57 2012 3.74 Kd=184uM // 3uxg.pdf (17-mer) +4bv2 3.30 2013 3.74 Kd>180uM // 4bv2.pdf (13-mer) +4pre 1.65 2014 3.74 Kd=180.5uM // 4pr5.pdf (11-mer) +4yux 1.60 2015 3.74 IC50=180uM // 4yux.pdf (4JT) +2iyf 1.70 2007 3.75 Ki=177.3uM // 2iya.pdf (ERY) +2pyi 1.88 2008 3.75 Ki=179uM // 2pyi.pdf (DL8) +3d6p 1.60 2009 3.75 Ki=179uM // 3d6o.pdf (U2S) +3gep 2.60 2009 3.75 Ki=176.8uM // 3gep.pdf (24H) +4kov 1.60 2013 3.75 Kd=176.7uM // 4klv.pdf (KOV) +2x09 2.40 2010 3.76 Ki=175uM // 2x09.pdf (X09) +3d6q 1.60 2009 3.76 Ki=172uM // 3d6o.pdf (U3S) +4c6x 1.95 2013 3.76 Ki=175.4uM // 4c6u.pdf (TLM) +4tu4 1.73 2014 3.76 Kd=175uM // 4tt2.pdf (37N) +4w52 1.50 2015 3.76 Kd=175uM // 4w52.pdf (BNZ) +1kui 1.50 2002 3.77 Ki=0.169mM // 1kui.pdf (3-mer) +1mpl 1.12 2003 3.77 Ki=0.17mM // 1mpl.pdf (RE1) +2uuo 2.50 2008 3.77 IC50=170uM // 2uuo.pdf (LK3) +2v2h 1.18 2008 3.77 Ki=0.17mM // 2v2c.pdf (2PG) +2xaj 3.30 2010 3.77 Ki=168uM // 2xaf.pdf (TCA) +2y9g 1.67 2011 3.77 Kd=170uM // 2y9g.pdf (LAT) +3ao2 1.80 2011 3.77 Kd=0.17mM // 3ao1.pdf (AVX) +3fum 2.15 2009 3.77 IC50=170uM // 3fts.pdf (80A) +3hav 2.45 2009 3.77 Ki=170uM // 3ham.pdf (SRY) +3kqm 2.40 2010 3.77 Kd=170uM // 3kpj.pdf (ES3) +3nuu 1.98 2011 3.77 IC50=169uM // 3nuu.pdf (JOZ) +3s0j 2.00 2011 3.77 IC50=169.9uM // 3np7.pdf (Z15) +3vi2 2.10 2012 3.77 IC50=170uM // 3vi2.pdf (HMZ) +3wkd 2.48 2014 3.77 IC50=171uM // 3wk4.pdf (S0K) +4j86 1.48 2013 3.77 Kd=170.9uM // 4j73.pdf (6-mer) +4k8o 2.65 2014 3.77 Kd=170uM // 4k8o.pdf (ATP) +4q46 1.80 2015 3.77 Kd=169uM // 4q46.pdf (GDP) +4w5a 2.60 2015 3.77 Kd=170uM // 4w5a.pdf (11-mer) +3nq3 1.90 2010 3.78 Kd=167uM // 3nq3.pdf (DKA) +3qi3 2.30 2011 3.78 IC50=164.2uM // 3qi3.pdf (PDB) +4dhm 1.70 2013 3.78 IC50=165uM // 3t0l.pdf (0KB) +4klv 1.30 2013 3.78 Kd=165.3uM // 4klv.pdf (KLV) +4tnw 3.20 2014 3.78 Ki~167uM // 4tnv.pdf (POV) +1wbv 2.00 2005 3.79 IC50=162uM // 1wbv.pdf (LI3) +2clk 1.50 2007 3.79 Kd=164uM // 2cle.pdf (G3H) +2xtk 2.00 2011 3.79 IC50=164uM // 2xtk.pdf (AZM) +4xqb 1.60 2015 3.79 Kd=163.4uM // 4k6t.pdf (425) +1kug 1.37 2002 3.80 Ki=0.160mM // 1kug.pdf (3-mer) +1li6 2.00 2002 3.80 Kd=0.16mM // 1li6.pdf (5MP) +1nje 2.30 1996 3.80 Kd=160uM // 1nje.pdf (DCM) +1ybo 2.30 2006 3.80 Kd=0.16mM // 1ybo.pdf (17-mer) +2ggd 1.70 2006 3.80 IC50=160uM // 2ggd.pdf (GPJ) +2hb1 2.00 2006 3.80 Ki=160uM // 2hb1.pdf (512) +3as3 2.40 2011 3.80 IC50=160uM // 3arp.pdf (I5I) +3nfk 1.43 2011 3.80 Kd=160uM // 3nfk.pdf (13-mer) +3q2m 2.90 2011 3.80 Ki=159uM // 3q2m.pdf (CKI) +3t09 1.75 2012 3.80 Ki=0.16mM // 3t08.pdf (149) +3vv6 2.05 2012 3.80 IC50=157uM // 3vv6.pdf (B00) +3zlx 2.20 2013 3.80 IC50=157uM // 3zls.pdf (5EZ) +4ajl 1.77 2012 3.80 Kd=160uM // 4aj1.pdf (88W) +4umr 3.00 2014 3.80 IC50=160uM // 4d2p.pdf (QBB) +5aib 1.95 2015 3.80 IC50=160uM // 5ai0.pdf (KJU) +1mxl NMR 1999 3.81 Kd=154uM // 1mxl.pdf (17-mer) +2hu6 1.32 2006 3.81 Kd=154uM // 2hu6.pdf (37A) +2jup NMR 2007 3.81 Kd=156uM // 2jup.pdf (9-mer) +2o9a 1.80 2007 3.81 Kd=156.2uM // 2o9a.pdf (PYR) +2ou7 2.40 2007 3.81 IC50=155uM // 2ou7.pdf (ANP) +3ai8 2.11 2011 3.81 Ki=154.4uM // 3ai8.pdf (HNQ) +3lce 2.00 2010 3.81 IC50=156uM // 3lce.pdf (LCE) +4q9s 2.07 2014 3.81 IC50=156uM // 4q9s.pdf (30G) +1hn4 1.50 2001 3.82 Kd=0.15mM // 1hn4.pdf (MJI) +2gfj 1.80 2007 3.82 IC50=150uM // 2fu7.pdf (_VI) +3g2h 2.03 2010 3.82 Ki=151.3uM // 3g2h.pdf (KOT) +3sgt 1.85 2012 3.82 IC50=150uM // 3sgt.pdf (P09) +3tiz 2.02 2012 3.82 IC50>150uM // 3ti1.pdf (3TI) +3ud5 2.00 2012 3.82 Kd>150uM // 3ud5.pdf (J1A) +4aba 1.25 2012 3.82 Kd=153uM // 4ab8.pdf (SW1) +4bks 2.20 2013 3.82 Kd=150uM // 4bks.pdf (X6C) +4egi 1.79 2012 3.82 IC50=150uM // 4egh.pdf (B2J) +4fl3 1.90 2012 3.82 Kd=150uM // 4fl1.pdf (ANP) +4keq 2.28 2014 3.82 Ki=150uM // 4keq.pdf (5PN) +4mmm 1.47 2014 3.82 Kd=150uM // 4k7i.pdf (BP7) +4y2t 2.40 2015 3.82 IC50=150uM // 4y2j.pdf (49Q) +5d7e 1.90 2015 3.82 Kd=150.6uM // 5d7e.pdf (8-mer) +1r0x 2.20 2003 3.83 Kd=149uM // 1r0x.pdf (ATP) +1r10 3.00 2003 3.83 Kd=149uM // 1r10.pdf (ATP) +1yhm 2.50 2005 3.83 IC50=147uM // 1yhm.pdf (AHD) +2osf 1.60 2008 3.83 Ki=148uM // 2osf.pdf (TH0) +4ozo 2.60 2014 3.83 Ki=147uM // 4oue.pdf (OTN) +1bky 2.00 1999 3.84 Kd=144uM // 1bky.pdf (1MC) +1j15 2.00 2002 3.84 Ki=143uM // 1j15.pdf (BEN) +1j16 1.60 2002 3.84 Ki=143uM // 1j16.pdf (BEN) +1utj 1.83 2004 3.84 Kd=0.144mM // 1utj.pdf (ABN) +2k4i NMR 2008 3.84 Kd=143uM // 2k4h.pdf (PBU) +3ck8 2.10 2008 3.84 Kd=146uM // 3ck7.pdf (BCD) +3lzz 2.50 2010 3.84 Kd=146uM // 3lzz.pdf (GDP) +3ril 2.40 2012 3.84 IC50=146uM // 3rik.pdf (3RK) +4bt9 1.90 2013 3.84 Kd=143.5uM // 4bt9.pdf (9-mer) +4ce2 2.38 2014 3.84 Kd=144uM // 4ce1.pdf (BO5) +4d9p 2.26 2012 3.84 IC50=145uM // 4d8a.pdf (Z17) +4kv9 1.93 2014 3.84 Kd=146uM // 4kv9.pdf (GDP) +5acw 1.80 2015 3.84 Kd=145uM // 5acw.pdf (RHU) +1n1t 1.60 2003 3.85 Ki=140uM // 1n1t.pdf (DAN) +1n1v 2.10 2003 3.85 Ki=140uM // 1n1v.pdf (DAN) +1sre 1.78 1994 3.85 Kd=0.14mM // 1sre.pdf (HAB) +1vcu 2.85 2004 3.85 Ki=0.14mM // 1vcu.pdf (DAN) +2vhq 2.15 2007 3.85 Kd=140uM // 2vhq.pdf (ATP) +2wzs 2.25 2009 3.85 Ki=140uM // 2wvz.pdf (MVL) +2yb0 2.28 2011 3.85 Kd=140uM // 2yay.pdf (DUR) +3kqo 2.40 2010 3.85 Kd=140uM // 3kpj.pdf (ES4) +3mv0 2.20 2011 3.85 Ki=0.14mM // 3mv0.pdf (149) +3wq5 1.80 2014 3.85 Ki=140uM // 3wq5.pdf (VPA) +4ivk 1.80 2013 3.85 Ki=140uM // 4ivk.pdf (CEP) +4kiu 2.40 2014 3.85 Ki=140uM // 4ki7.pdf (KIU) +3lbz 2.30 2010 3.86 Kd=138uM // 3lbz.pdf (Z89) +3rtx 2.81 2011 3.86 Kd=139uM // 3rtx.pdf (18-mer) +3spf 1.70 2012 3.86 Ki=138uM // 3spf.pdf (B50) +4bnt 2.30 2013 3.86 IC50=137.69uM // 4bnt.pdf (36E) +4i9u 2.50 2013 3.86 Kd=137uM // 4i8x.pdf (1E7) +1aj7 2.10 1997 3.87 Kd=135uM // 1aj7.pdf (NPE) +1v16 1.90 2004 3.87 Kd=134.8uM // 1v16.pdf (TDP) +2f6y 2.15 2005 3.87 IC50=134.8uM // 2f6y.pdf (ENT) +2y55 2.60 2011 3.87 Ki=134uM // 2y4a.pdf (FP5) +3g2l 2.30 2010 3.87 Ki=135.9uM // 3g2l.pdf (LEW) +3h03 1.90 2009 3.87 IC50=135uM // 3h03.pdf (UBP) +3npa 1.97 2011 3.87 IC50=136.4uM // 3np7.pdf (Z57) +3w5n 1.80 2013 3.87 Kd=135uM // 3w5n.pdf (RAM) +3wjw 1.59 2013 3.87 Ki=134uM // 3wjw.pdf (U6M) +4ab8 1.60 2012 3.87 Kd=136uM // 4ab8.pdf (VXU) +4ijl 1.70 2013 3.87 Kd=135uM // 4ijh.pdf (1EK) +4nbk 1.94 2014 3.87 Kd=136uM // 4n6g.pdf (2J5) +3dda 1.50 2008 3.88 IC50=133uM // 3dda.pdf (7-mer) +3si4 1.27 2012 3.88 Ki=132.2uM // 3p17.pdf (B04) +4mjp 1.85 2013 3.88 Ki=131uM // 4mjp.pdf (27O) +4prb 1.75 2014 3.88 Kd=131.5uM // 4pr5.pdf (11-mer) +5afk 2.46 2015 3.88 IC50=132uM // 5afh.pdf (5VU) +1m0q 2.00 2002 3.89 Ki=0.13mM // 1m0q.pdf (EPC) +1pts 2.00 1994 3.89 Kd=0.13mM // 1pts.pdf (7-mer) +1xfv 3.35 2005 3.89 Kd=130uM // 1xfv.pdf (3AT) +2ctc 1.40 1994 3.89 Ki=0.13mM // 2ctc.pdf (LOF) +2x85 1.50 2011 3.89 Kd=129uM // 2x6w.pdf (4-mer) +2xiz 2.21 2011 3.89 IC50=130uM // 2xix.pdf (XIZ) +3iae 2.30 2010 3.89 Ki=0.13mM // 3iae.pdf (D7K) +3obx 1.60 2010 3.89 Kd=130uM // 3obq.pdf (9-mer) +3src 2.00 2011 3.89 IC50=130uM // 3sra.pdf (28N) +3ti1 1.99 2012 3.89 IC50=130uM // 3ti1.pdf (B49) +3u4i 2.12 2012 3.89 IC50=129uM // 3u4h.pdf (CVR) +3umo 1.70 2012 3.89 Ki=129uM // 3umo.pdf (ATP) +4aj4 1.90 2012 3.89 Kd=130uM // 4aj1.pdf (VAB) +4dgb 1.70 2012 3.89 Kd=130uM // 4dgb.pdf (6-mer) +4dhn 1.80 2013 3.89 IC50=128uM // 3t0l.pdf (0KC) +4lqy 1.54 2013 3.89 IC50=129uM // 4lqy.pdf (AMP) +4nl1 2.30 2014 3.89 Kd=130uM // 4nhv.pdf (Z13) +4ufk 2.40 2015 3.89 Ki=130uM // 4ufh.pdf (LDU) +1avn 2.00 1997 3.90 Kd=0.125mM // 1avn.pdf (HSM) +1exw 2.40 2000 3.90 Ki=125uM // 1exw.pdf (HSF) +1slg 1.76 1996 3.90 Kd=125uM // 1slg.pdf (7-mer) +2gvv 1.73 2006 3.90 Ki=125uM // 2gvv.pdf (DI9) +2qw1 1.70 2008 3.90 Ki=125uM // 2qw1.pdf (3MG) +2rkm 1.80 1997 3.90 Ki=125uM // 2rkm.pdf (2-mer) +2vhj 1.80 2007 3.90 Kd=125uM // 2vhj.pdf (ADP) +2vuk 1.50 2008 3.90 Kd=125uM // 2vuk.pdf (P83) +2wor 1.70 2009 3.90 Kd=125uM // 2wor.pdf (2AN) +2wos 1.70 2009 3.90 Kd=125uM // 2wor.pdf (6AN) +2xel 2.50 2011 3.90 IC50=126.6uM // 2xel.pdf (IA2) +2xpc 1.49 2011 3.90 Ki=125uM // 2xpc.pdf (051) +3wk7 2.20 2014 3.90 IC50=127uM // 3wk4.pdf (S0D) +3zj8 3.01 2014 3.90 Ki=127uM // 3zj6.pdf (LR1) +3zvw 2.00 2012 3.90 Ki=125uM // 2y4a.pdf (FP5) +4k5n 1.91 2013 3.90 Ki=127uM // 4k3n.pdf (1OU) +4kqq 2.10 2013 3.90 IC50=126uM // 4kqo.pdf (VPP) +4kqr 2.01 2013 3.90 IC50=126uM // 4kqo.pdf (VPP) +4men 1.81 2013 3.90 IC50=125uM // 4men.pdf (25K) +4n9c 1.75 2014 3.90 Kd=126uM // 4n9b.pdf (2ZM) +4qgi 1.90 2014 3.90 Ki=125uM // 4qgi.pdf (ROC) +5ai8 1.85 2015 3.90 IC50=125.6uM // 5ai0.pdf (K2T) +9icd 2.50 1991 3.90 Kd=125uM // 9icd.pdf (NAP) +1kuk 1.45 2002 3.91 Ki=0.124mM // 1kuk.pdf (3-mer) +2oei 1.35 2007 3.91 Kd=124uM // 2oei.pdf (9-mer) +2vte 2.20 2008 3.91 IC50=122uM // 2vtd.pdf (LK4) +3l5b 1.80 2010 3.91 Kd=123uM // 3l58.pdf (BDO) +1ahx 2.00 1995 3.92 Kd=120uM // 1ahx.pdf (HCI) +1pr5 2.50 2003 3.92 Ki=120uM // 1pr5.pdf (TBN) +2l8r NMR 2011 3.92 Ki=119.3uM // 2l8r.pdf (APR) +2vth 1.90 2008 3.92 IC50=120uM // 2vta.pdf (LZ2) +2yim 1.41 2012 3.92 Kd=120uM // 2yim.pdf (MC4) +3ap4 2.33 2011 3.92 Kd=0.12mM // 3ap4.pdf (LBT) +3fgc 2.30 2009 3.92 Kd=120uM // 3fgc.pdf (FMN) +3gk4 1.90 2009 3.92 Kd=120uM // 3gk1.pdf (53A) +3twp 1.83 2012 3.92 Ki=119uM // 3qqs.pdf (SAL) +3uih 2.40 2012 3.92 Kd=121uM // 3uig.pdf (15-mer) +3zhf 1.70 2013 3.92 Kd=120uM // 2ymt.pdf (9-mer) +4i2w 3.60 2013 3.92 Kd=120.8uM // 4i2w.pdf (10-mer) +4pd7 2.91 2014 3.92 Kd=120uM // 4pb1.pdf (ZE8) +1h5v 1.10 2002 3.93 Ki=117uM // 1h5v.pdf (5-mer) +2a5b 2.49 2006 3.93 Kd=117uM // 2a5b.pdf (8HG) +2cbz 1.50 2006 3.93 Kd=118uM // 2cbz.pdf (ATP) +3jvk 1.80 2009 3.93 Kd=118uM // 3jvk.pdf (8-mer) +3qi4 2.50 2011 3.93 IC50=117.2uM // 3qi3.pdf (IBM) +4dho 1.70 2013 3.93 IC50=118uM // 3t0l.pdf (Y09) +1v1m 2.00 2004 3.94 Kd=115.0uM // 1v1m.pdf (TDP) +1z3t 1.70 2005 3.94 Kd=115uM // 1z3t.pdf (CBI) +2h9n 2.00 2006 3.94 Kd=115uM // 2h9m.pdf (11-mer) +2v3d 1.96 2007 3.94 Ki=116uM // 2v3d.pdf (NBV) +3bwk 2.42 2009 3.94 Kd=0.114mM // 2oz2.pdf (C1P) +3pp7 2.35 2010 3.94 Ki=115.6uM // 3pp7.pdf (SVR) +3t0m 1.62 2012 3.94 IC50=116uM // 3t0l.pdf (2CT) +4fcm 2.69 2013 3.94 Kd=115uM // 4fcm.pdf (9-mer) +4hv3 1.54 2012 3.94 IC50=115uM // 4huo.pdf (19L) +4k3q 1.85 2013 3.94 Kd=115.1uM // 4k3k.pdf (6-mer) +4kva 2.14 2014 3.94 Kd=115uM // 4kv9.pdf (GTP) +4rgd 1.20 2015 3.94 Kd=113.9uM // 4rgd.pdf (CIT) +2lo6 NMR 2012 3.95 Kd=113uM // 2lo6.pdf (14-mer) +2xvn 2.35 2010 3.95 IC50=112uM // 2xuc.pdf (KLS) +3c0z 2.10 2008 3.95 IC50=113uM // 3c0z.pdf (SHH) +3fsj 1.37 2009 3.95 Kd=0.113mM // 3fsj.pdf (D7K) +3kze 1.80 2010 3.95 Kd=112uM // 3kze.pdf (8-mer) +4bi6 1.45 2013 3.95 Kd=113.3uM // 4bi6.pdf (PGA) +1mrs 2.00 2003 3.96 Ki=110uM // 1mrs.pdf (5HU) +1x9d 1.41 2005 3.96 Kd=110uM // 1x9d.pdf (SMD) +2ad5 2.80 2005 3.96 Ki=110uM // 2ad5.pdf (CTP) +2fpz 2.00 2006 3.96 Ki=110uM // 2fpz.pdf (270) +2kvm NMR 2010 3.96 Kd=108.4uM // 2kvm.pdf (16-mer) +2l1b NMR 2010 3.96 Kd=110uM // 2l11.pdf (15-mer) +2odd NMR 2007 3.96 Kd=109.4uM // 2odd.pdf (17-mer) +2vi5 2.30 2008 3.96 Ki=110uM // 2vi5.pdf (Y19) +2wec 1.50 1998 3.96 Ki=110uM // 2wec.pdf (PP5) +3c39 1.85 2008 3.96 Kd=109uM // 3c39.pdf (3PG) +3gt9 1.70 2010 3.96 Ki=0.11mM // 3gt9.pdf (516) +3h2a 2.40 2009 3.96 IC50=108.9uM // 3h21.pdf (B57) +3uxg 1.85 2012 3.96 Kd=109uM // 3uxg.pdf (17-mer) +4ac3 2.10 2012 3.96 IC50=110uM // 4aa7.pdf (R83) +4ce3 2.31 2014 3.96 Kd=110uM // 4ce1.pdf (L4V) +4gqr 1.20 2012 3.96 Ki=110uM // 4gqq.pdf (MYC) +4joj 1.20 2014 3.96 Ki=110uM // 4joe.pdf (10-mer) +4yyn 1.85 2015 3.96 Kd=110uM // 4yy6.pdf (11-mer) +4zmf 2.39 2015 3.96 Kd=110uM // 4zme.pdf (AMP) +5c3k 2.02 2015 3.96 IC50=110uM // 5c0k.pdf (4XF) +1ai6 2.55 1997 3.97 Ki=0.107mM // 1ai6.pdf (APH) +1l5q 2.25 2002 3.97 Kd=108uM // 1l5q.pdf (CFF) +2flh 1.20 2006 3.97 Kd=106uM // 2flh.pdf (ZEA) +3fu6 2.05 2009 3.97 IC50=106uM // 3fts.pdf (80G) +4aa2 1.99 2012 3.97 Ki=107uM // 4aa1.pdf (11-mer) +4agn 1.60 2012 3.97 Kd=107uM // 4agl.pdf (NXG) +4ibg 1.41 2014 3.97 Kd=108.0uM // 4ibb.pdf (1D6) +4twy 1.60 2015 3.97 IC50=108uM // 4tww.pdf (3BL) +1v11 1.95 2004 3.98 Kd=104.8uM // 1v11.pdf (TDP) +2l7u NMR 2011 3.98 Kd=104uM // 2l7u.pdf (7-mer) +2uup 1.88 2008 3.98 IC50=105uM // 2uuo.pdf (LK4) +3b3c 1.46 2007 3.98 Ki=105uM // 3b3c.pdf (LPA) +4agm 1.52 2012 3.98 Kd=105uM // 4agl.pdf (P86) +4k5o 1.90 2013 3.98 Ki=104uM // 4k3n.pdf (1OT) +5c7f 2.70 2015 3.98 IC50=105.6uM // 5c6v.pdf (11-mer) +1ax2 1.95 1998 3.99 Kd=0.103mM // 1ax2.pdf (NAG-GAL) +1rpf 2.20 1994 3.99 Ki=103uM // 1rpf.pdf (C3P) +2g8r 1.70 2006 3.99 Ki=103uM // 2g8r.pdf (N3E) +2q8y 2.00 2007 3.99 Kd=102uM // 2q8y.pdf (9-mer) +3chg 2.80 2008 3.99 Kd=102uM // 3chg.pdf (313) +4edu 2.58 2012 3.99 Kd~102uM // 4edu.pdf (16-mer) +4i7l 1.52 2013 3.99 Kd=103uM // 4i7j.pdf (IPH) +4u2y 2.48 2015 3.99 IC50=102uM // 4u2y.pdf (RZM) +4w53 1.56 2015 3.99 Kd=102uM // 4w52.pdf (MBN) +1a7c 1.95 1999 4.00 Kd<=100uM // 1a7c.pdf (5-mer) +1a86 2.00 1999 4.00 IC50=101uM // 1a86.pdf (3-mer) +1e5j 1.85 2001 4.00 Ki=100uM // 1e5j.pdf (4-mer) +1fhr NMR 2000 4.00 Kd=100uM // 1fhr.pdf (7-mer) +1gfz 2.30 2000 4.00 Ki=0.1mM // 1gfz.pdf (CFF) +1j4k NMR 2001 4.00 Kd=100uM // 1j4k.pdf (7-mer) +1jyi 2.75 2002 4.00 IC50=100uM // 1jyi.pdf (12-mer) +1kqb 1.80 2002 4.00 Ki=0.1mM // 1kqb.pdf (BEZ) +1la3 NMR 2002 4.00 Kd=100uM // 1la3.pdf (_CA) +1lgw 1.85 2002 4.00 Kd=100uM // 1lgw.pdf (1AN) +1mx1 2.40 2003 4.00 Ki>100uM // 1mx1.pdf (THA) +1nu3 1.75 2003 4.00 Ki=100uM // 1nu3.pdf (VPR) +1s9v 2.22 2004 4.00 IC50=100uM // 1s9v.pdf (11-mer) +1tlo 1.90 2004 4.00 IC50=100uM // 1tlo.pdf (E64) +1tni 1.90 1994 4.00 Ki=0.10mM // 1tni.pdf (PBN) +1utt 2.20 2004 4.00 IC50>100uM // 1utt.pdf (CP8) +1wc1 1.93 2004 4.00 Ki=0.1mM // 1wc1.pdf (TAT) +1wc6 2.51 2004 4.00 Ki=0.1mM // 1wc6.pdf (TAT) +1z3c 2.20 2005 4.00 IC50=100uM // 1z3c.pdf (SA8) +2bow 2.80 1999 4.00 Kd=100uM // 2bow.pdf (P4P) +2brp 2.00 2006 4.00 IC50=100uM // 2brp.pdf (SIE) +2buv 1.80 2006 4.00 Kd=100uM // 2bum.pdf (DHB) +2c8y 2.20 2006 4.00 IC50=100uM // 2c8y.pdf (C3M) +2j9l 2.30 2007 4.00 Kd=100uM // 2j9l.pdf (ATP) +2ja3 3.05 2007 4.00 Kd=100uM // 2j9l.pdf (ADP) +2kfx NMR 2009 4.00 Kd=100uM // 2kfx.pdf (WW7) +2kp8 NMR 2010 4.00 Kd=100uM // 2kp8.pdf (XIG) +2ohr 2.25 2007 4.00 IC50=100uM // 2ohp.pdf (8IP) +2ot1 2.05 2007 4.00 Ki=0.1mM // 2ot1.pdf (N3P) +2qcg 1.75 2007 4.00 IC50=100uM // 2qcd.pdf (5BU) +2qrl 1.60 2007 4.00 Ki=100uM // 2qrk.pdf (OGA) +2rin 1.80 2008 4.00 Kd=100uM // 2reg.pdf (ACH) +2whp 2.20 2009 4.00 Kd=100uM // 2whp.pdf (HI6) +3a1c 1.85 2009 4.00 Kd=0.1mM // 3a1c.pdf (ACP) +3c4e 1.98 2008 4.00 IC50=100uM // 3c4c.pdf (C4E) +3fck 1.64 2009 4.00 IC50=100uM // 3fcf.pdf (FCK) +3ijh 2.10 2009 4.00 Kd=100uM // 3ijh.pdf (KO2) +3m8t 1.33 2011 4.00 Ki=100uM // 3m8t.pdf (4NZ) +3qzt 1.50 2011 4.00 Kd=99uM // 3qzs.pdf (10-mer) +3r9h 2.10 2012 4.00 IC50>100uM // 3qqk.pdf (Z67) +3r9o 1.90 2012 4.00 IC50>100uM // 3qqk.pdf (Z71) +3rpr 1.75 2012 4.00 IC50>100uM // 3qqk.pdf (25Z) +3rzb 1.90 2012 4.00 IC50>100uM // 3qqk.pdf (02Z) +3tvl 2.30 2012 4.00 Kd<0.1mM // 3tvl.pdf (3PO) +3vd9 2.05 2012 4.00 Ki=0.10mM // 3vd4.pdf (IPT) +4ai8 2.40 2012 4.00 IC50>100uM // 4ai8.pdf (DZA) +4ayw 3.30 2012 4.00 Ki=0.1mM // 4ayt.pdf (ANP) +4bcw 1.50 2013 4.00 Ki>100uM // 4bcw.pdf (TU0) +4cfu 2.20 2014 4.00 IC50>100uM // 4cfm.pdf (2WC) +4gjb 2.75 2013 4.00 IC50>100uM // 4gj8.pdf (0ME) +4gxs 1.96 2012 4.00 IC50>100uM // 4gxs.pdf (0YS) +4iz0 2.22 2013 4.00 IC50=100uM // 4iz0.pdf (2BI) +4l7g 1.38 2013 4.00 IC50=99.3uM // 4l7g.pdf (1W0) +4p6c 1.86 2015 4.00 Ki=100uM // 4p6c.pdf (RES) +4tuh 1.80 2014 4.00 IC50>100uM // 4tuh.pdf (38H) +4ucd 2.66 2015 4.00 Kd=100uM // 4uc8.pdf (M81) +4umb 2.17 2014 4.00 Ki=99uM // 4uma.pdf (0V5) +4usj 2.85 2014 4.00 IC50=0.1mM // 4usi.pdf (ARG) +4wym 2.60 2014 4.00 Kd=99.8uM // 4qnb.pdf (17-mer) +4ylu 2.10 2015 4.00 IC50>100uM // 4rsp.pdf (R30) +5a5p 2.03 2015 4.00 IC50=100uM // 5a5n.pdf (JTF) +5akk 1.90 2015 4.00 IC50=99.3uM // 5ai0.pdf (1P8) +5bvk 2.29 2015 4.00 IC50>100uM // 5bvk.pdf (4VC) +1b42 2.20 1999 4.01 Kd=97.9uM // 1b42.pdf (M1A) +1c5z 1.85 2000 4.01 Ki=97uM // 1c5z.pdf (BAM) +1v2w 1.75 2004 4.01 Ki=97.79uM // 1v2w.pdf (ANH) +2aoi 1.40 2006 4.01 Kd=96.7uM // 2aof.pdf (11-mer) +2vtl 2.00 2008 4.01 IC50=97uM // 2vta.pdf (LZ5) +2xz5 2.80 2010 4.01 Ki=98.3uM // 2xz5.pdf (ACH) +3fzn 1.62 2009 4.01 Kd=97uM // 3fzn.pdf (D7K) +3kqw 2.49 2010 4.01 Kd=97uM // 3kpj.pdf (ES9) +3s3k 3.20 2011 4.01 Kd=97.69uM // 3s3e.pdf (CSN) +4eym 2.35 2012 4.01 IC50=98747nM // 4eyj.pdf (0RX) +5auz 1.60 2015 4.01 IC50=98uM // 5aut.pdf (GEN) +2wvz 2.40 2009 4.02 Ki=96uM // 2wvz.pdf (KIF) +3as1 2.00 2011 4.02 IC50=95uM // 3arp.pdf (CTI) +3ddb 1.60 2008 4.02 IC50=95uM // 3dda.pdf (7-mer) +3np7 2.05 2011 4.02 IC50=95uM // 3np7.pdf (Z16) +3po1 1.65 2011 4.02 Kd=95uM // 3po1.pdf (MKY) +3ztd 2.79 2012 4.02 Kd=96.2uM // 3ztc.pdf (ZTD) +4k8a 2.91 2013 4.02 Kd=95uM // 4k8a.pdf (K8A) +1mv0 NMR 2003 4.03 Kd=0.0933mM // 1mv0.pdf (14-mer) +2ohp 2.25 2007 4.03 IC50=94uM // 2ohp.pdf (6IP) +2q8m 2.05 2007 4.03 Ki=94uM // 2q8m.pdf (AMP) +2qrm 1.90 2008 4.03 Ki=92.5uM // 2qrg.pdf (M09) +2rm0 NMR 2007 4.03 Kd=94uM // 2jup.pdf (9-mer) +2w0z 1.70 2009 4.03 Kd=93.8uM // 2vwf.pdf (9-mer) +2x96 1.85 2010 4.03 Ki=94uM // 2x8y.pdf (RX3) +3bxh 1.85 2008 4.03 Kd=94.34uM // 2okg.pdf (F6P) +3mt7 2.00 2011 4.03 IC50=93.2uM // 3mqf.pdf (16O) +3nq9 1.90 2010 4.03 Kd=92.6uM // 3nq3.pdf (OCA) +3ueo 2.60 2013 4.03 Kd=94uM // 3ueo.pdf (12-mer) +4bi2 3.11 2013 4.03 IC50=94.1uM // 4bhz.pdf (ZO8) +4kab 2.71 2013 4.03 Kd=93uM // 4k8a.pdf (4KA) +4msn 2.30 2014 4.03 Ki=94uM // 4lkq.pdf (2ZQ) +4pri 2.40 2014 4.03 Kd=93.2uM // 4pr5.pdf (11-mer) +4wmv 2.40 2015 4.03 Kd=93uM // 4wmr.pdf (3R4) +1hi5 1.80 2001 4.04 Ki=92uM // 1hi5.pdf (ADP) +1l7x 2.30 2002 4.04 Kd=92uM // 1l7x.pdf (CFF) +1li2 2.00 2002 4.04 Kd=91uM // 1li2.pdf (IPH) +2c02 2.00 2006 4.04 Ki=92uM // 2c02.pdf (ADP) +4nmp 1.30 2014 4.04 Kd=91.9uM // 4nmo.pdf (10-mer) +4ps0 1.63 2015 4.04 Ki=92000nM // 4pry.pdf (5-mer) +4y2v 2.40 2015 4.04 IC50=91uM // 4y2j.pdf (4A5) +1awi 2.20 1998 4.05 Kd=90uM // 1awi.pdf (10-mer) +1pwy 2.80 2004 4.05 Ki=90uM // 1pwy.pdf (AC2) +1r4w 2.50 2004 4.05 Kd=90uM // 1r4w.pdf (GSH) +1toi 1.90 2004 4.05 Kd=0.090mM // 1toi.pdf (HCI) +1tuf 2.40 2004 4.05 Ki=89uM // 1tuf.pdf (AZ1) +2rk7 1.90 2008 4.05 Ki=89uM // 2rk7.pdf (OXL) +2w66 2.27 2009 4.05 Ki=89uM // 2w66.pdf (HQ6) +3ck7 2.10 2008 4.05 Kd=89uM // 3ck7.pdf (ACX) +3d9n 1.60 2008 4.05 Kd=90uM // 3d9k.pdf (14-mer) +3fjz 1.70 2009 4.05 Ki=90uM // 3fjx.pdf (GPF) +3isw 2.80 2010 4.05 Kd=90uM // 3isw.pdf (18-mer) +3n8k 2.25 2010 4.05 Kd=90uM // 3n59.pdf (D1X) +3qx9 2.00 2011 4.05 Kd=0.09mM // 3qx8.pdf (ATP) +3thd 1.79 2011 4.05 IC50=90uM // 3thd.pdf (DGJ) +4xm6 2.35 2015 4.05 IC50=90uM // 4xm6.pdf (41R) +4y32 1.70 2015 4.05 IC50=90.1uM // 4y32.pdf (7-mer) +2clh 1.70 2007 4.06 Kd=87.6uM // 2cle.pdf (F19) +2clo 1.50 2007 4.06 Kd=87.6uM // 2cle.pdf (F19) +2loz NMR 2012 4.06 Kd=86.5uM // 2loz.pdf (14-mer) +3h2f 2.20 2009 4.06 IC50=86.7uM // 3h21.pdf (B60) +3m3c 2.00 2010 4.06 Kd=86.21uM // 3afk.pdf (3-mer) +4b85 2.10 2013 4.06 IC50=88uM // 4b7z.pdf (B3W) +4fem 2.50 2012 4.06 Kd=86.96uM // 4fe9.pdf (ACX) +8a3h 0.97 2000 4.06 Ki=88uM // 8a3h.pdf (IDC) +1at6 1.80 1998 4.07 Kd=85uM // 1at6.pdf (3-mer) +1gj4 1.81 2002 4.07 Ki=85uM // 1gj4.pdf (132) +1hyo 1.30 2001 4.07 Ki=84.8uM // 1hyo.pdf (HBU) +1wax 2.20 2005 4.07 IC50=86uM // 1wax.pdf (LO1) +2v2v 2.40 2007 4.07 Ki=85.8uM // 2v2q.pdf (V12) +2va5 2.75 2007 4.07 IC50=86uM // 2va5.pdf (C8C) +2vtd 1.94 2008 4.07 IC50=85uM // 2vtd.pdf (LKM) +2wgi 2.85 2009 4.07 Kd=85uM // 2wgi.pdf (PNM) +2x5o 1.46 2010 4.07 IC50=85uM // 2x5o.pdf (VSV) +3avb 1.85 2012 4.07 IC50=85.2uM // 3av9.pdf (8-mer) +3mag 1.80 1999 4.07 Kd=86uM // 3mag.pdf (3MA) +3mct 2.00 1999 4.07 Kd=85.5uM // 3mct.pdf (3MC) +4bdb 2.50 2013 4.07 IC50=85.6uM // 4bda.pdf (ODO) +4eft 2.12 2012 4.07 IC50=85uM // 4eeh.pdf (EFT) +4jok 1.09 2014 4.07 Ki=85.3uM // 4joe.pdf (10-mer) +4xmr 1.30 2015 4.07 Kd=86uM // 4xmr.pdf (ILE) +1lb6 1.80 2002 4.08 Kd=84uM // 1lb6.pdf (9-mer) +1n2v 2.10 2003 4.08 Ki=83uM // 1n2v.pdf (BDI) +1y2g 1.90 2005 4.08 Kd=83.1uM // 1y2g.pdf (CL3) +1yci 2.70 2005 4.08 Ki=83uM // 1yci.pdf (NDF) +2auc 2.60 2006 4.08 IC50=84uM // 2auc.pdf (15-mer) +2d06 2.30 2005 4.08 Ki=83.2uM // 2d06.pdf (EST) +2kmx NMR 2009 4.08 Kd=83.3uM // 2kmx.pdf (ATP) +2rke 1.80 2008 4.08 Ki=82.5uM // 2rk7.pdf (SAT) +2z1w 1.63 2007 4.08 Ki=83uM // 2z1w.pdf (BDI) +3f8w 2.30 2009 4.08 IC50=82.3uM // 3e9r.pdf (ADN) +3kwa 2.00 2010 4.08 Ki=84uM // 3kwa.pdf (SPM) +3r42 1.87 2011 4.08 Kd=84uM // 3r42.pdf (9-mer) +3rxo 1.60 2011 4.08 IC50=83.3uM // 3rxo.pdf (SW2) +4xdo 1.97 2015 4.08 IC50=84uM // 4xdo.pdf (OGA) +5a5z 2.60 2015 4.08 IC50=84uM // 5a5z.pdf (WJZ) +1ai7 2.50 1997 4.09 Ki=0.082mM // 1ai7.pdf (IPH) +1jn2 1.90 2003 4.09 Kd=82uM // 1jn2.pdf (SFP) +1o0n 1.50 2003 4.09 Ki=82uM // 1o0n.pdf (U3P) +1y2b 1.40 2005 4.09 IC50=82uM // 1y2b.pdf (DEE) +2lk1 NMR 2011 4.09 Kd=82uM // 2lk1.pdf (AQN) +2v88 2.00 2007 4.09 Kd=82.1uM // 2v83.pdf (8-mer) +3chc 1.90 2008 4.09 IC50=81uM // 3ch9.pdf (ZRG) +3g2n 2.10 2010 4.09 Ki=81uM // 3g2n.pdf (OAK) +3rmf 1.75 2012 4.09 IC50=82uM // 3qqk.pdf (20Z) +4b9z 2.00 2012 4.09 Ki=81.4uM // 4b9z.pdf (ACR) +4bdf 2.70 2013 4.09 IC50=81.1uM // 4bda.pdf (H3R) +4c1h 1.10 2014 4.09 IC50=80.4uM // 4c1c.pdf (X8Z) +4fxp 1.95 2012 4.09 Kd=80.4uM // 4fxp.pdf (ADX) +4mji 2.99 2014 4.09 Kd=81.8uM // 4mji.pdf (8-mer) +4p72 2.62 2014 4.09 IC50=82uM // 4p71.pdf (2NL) +4qkd 1.35 2014 4.09 Kd=80.9uM // 4qkd.pdf (AKG) +1c5t 1.37 2000 4.10 Ki=80uM // 1c5t.pdf (ESP) +1gwm 1.15 2003 4.10 Kd=80uM // 1gwm.pdf (6-mer) +1lxf NMR 2002 4.10 Kd=80uM // 1lxf.pdf (BEP) +1odj 2.40 2003 4.10 Kd=80uM // 1odj.pdf (GMP) +1rry 2.70 2004 4.10 IC50=80uM // 1rry.pdf (204) +1rzx 2.10 2004 4.10 Kd=80uM // 1rzx.pdf (7-mer) +2bvs 1.40 2006 4.10 Ki=80uM // 2bvs.pdf (2CE) +2f18 1.30 2006 4.10 IC50=80uM // 2f18.pdf (GB1) +2qiq 1.90 2008 4.10 IC50=80uM // 2qiq.pdf (CYV) +2qju 2.90 2007 4.10 IC50=80uM // 2qju.pdf (DSM) +2uw3 2.19 2007 4.10 IC50=80uM // 2uw3.pdf (GVG) +2xuc 2.30 2010 4.10 IC50=79uM // 2xuc.pdf (XRG) +3b78 2.50 2008 4.10 Kd=80uM // 2zit.pdf (NAD) +3ewz 1.40 2009 4.10 IC50=79uM // 3ewu.pdf (CNU) +3gk1 2.10 2009 4.10 Kd=80uM // 3gk1.pdf (32A) +3iod 1.75 2009 4.10 Kd=80uM // 3iob.pdf (A6D) +4c66 1.87 2013 4.10 IC50=79.4uM // 4c66.pdf (H4C) +4cr9 1.70 2015 4.10 Ki=80uM // 4cr5.pdf (OTW) +4do3 2.25 2013 4.10 IC50=79uM // 4do3.pdf (0LA) +4k6t 2.00 2014 4.10 Kd=78.6uM // 4k6t.pdf (1P0-SIA) +4p75 2.96 2014 4.10 IC50=80uM // 4p71.pdf (2NM) +4uyd 1.37 2014 4.10 IC50=79.43uM // 4uyd.pdf (V1T) +5cc2 2.50 2015 4.10 Kd=80uM // 5cc2.pdf (CKA) +1d6s 2.30 2000 4.11 Kd=78uM // 1d6s.pdf (PLP) +1p19 2.30 2004 4.11 Kd=76.8uM // 1p19.pdf (IMP) +1z3v 1.61 2005 4.11 Kd=77uM // 1z3v.pdf (LAT) +2c1n 2.00 2005 4.11 Kd=78.1uM // 2c1j.pdf (8-mer) +2exm 1.80 2005 4.11 Ki=78uM // 2exm.pdf (ZIP) +2o9k 1.90 2006 4.11 Kd=77uM // 2h9m.pdf (11-mer) +2uw8 2.00 2007 4.11 IC50=77uM // 2uw3.pdf (GVQ) +3d6o 1.58 2009 4.11 Ki=77uM // 3d6o.pdf (U1S) +3l5d 1.75 2010 4.11 IC50=78000nM // 3l58.pdf (BDV) +3ncr 1.44 2010 4.11 Kd=77.5uM // 3ncq.pdf (ADP) +3oyw 2.50 2010 4.11 Kd=78uM // 3oy8.pdf (TDG) +3v4t 2.50 2012 4.11 Kd=77uM // 3su9.pdf (UD1) +4bdh 2.70 2013 4.11 IC50=76.8uM // 4bda.pdf (WVI) +4ih5 1.90 2013 4.11 Kd=78uM // 4ih5.pdf (12R) +4lh6 1.65 2013 4.11 IC50=77uM // 4lh6.pdf (1X7) +1bsk 3.00 2000 4.12 Ki=76uM // 1bsk.pdf (MLN) +1e55 2.00 2000 4.12 Ki=76uM // 1e55.pdf (GLC-DHR) +1i33 3.00 2001 4.12 IC50=75uM // 1i33.pdf (TND) +1uy8 1.98 2004 4.12 IC50=75uM // 1uy8.pdf (PU5) +3a1d 1.85 2009 4.12 Kd=75uM // 3a1c.pdf (ADP) +3fu5 2.30 2009 4.12 IC50=75.2uM // 3fts.pdf (492) +3ivc 2.13 2009 4.12 Kd=75uM // 3imc.pdf (FG4) +3ivq 2.10 2009 4.12 Kd=76.1uM // 3hqi.pdf (12-mer) +3mam 1.80 2011 4.12 Kd=76uM // 3mam.pdf (BET) +3mkn 2.00 2010 4.12 Ki=76uM // 3mkn.pdf (DNB) +3th0 1.75 2012 4.12 Kd=75.8uM // 3th0.pdf (5-mer) +4aa1 1.99 2012 4.12 Ki=76uM // 4aa1.pdf (8-mer) +4bdg 2.84 2013 4.12 IC50=76.2uM // 4bda.pdf (P3J) +4de2 1.40 2012 4.12 Ki=76.0uM // 4dds.pdf (DN3) +4kxb 2.40 2013 4.12 Ki=75uM // 4kx8.pdf (BES) +4mi3 2.15 2014 4.12 Ki=75.29uM // 4mho.pdf (26R) +4qfn 2.30 2015 4.12 Kd=76uM // 4qfn.pdf (2-mer) +4whq 1.78 2014 4.12 Kd=75uM // 4who.pdf (3N8) +4whr 1.58 2014 4.12 Kd=75uM // 4who.pdf (3N8) +4whs 1.35 2014 4.12 Kd=75uM // 4who.pdf (3N8) +4zow 2.45 2015 4.12 Kd=75uM // 4zow.pdf (CLM) +1v2q 2.30 2004 4.13 Ki=73.62uM // 1v2q.pdf (ANH) +3ozt 1.48 2011 4.13 Ki=74.9uM // 3nw9.pdf (OZZ) +3qto 1.52 2012 4.13 Ki=74.8uM // 3p17.pdf (10P) +4hxj 2.00 2012 4.13 Kd~74.3uM // 4hxj.pdf (3-mer) +4ovf 2.05 2014 4.13 Ki=74uM // 4ovf.pdf (2VG) +4yc0 1.50 2015 4.13 Ki=74uM // 4yc0.pdf (5OF) +1gny 1.63 2001 4.14 Kd=73uM // 1gny.pdf (5-mer) +3adu 2.77 2010 4.14 Kd=72.8uM // 3ads.pdf (MYI ) +3sna 3.05 2011 4.14 Ki=72.73uM // 3sn8.pdf (6-mer) +3t4n 2.30 2011 4.14 Kd=72uM // 3t4n.pdf (ADP) +3tvx 2.84 2012 4.14 Ki=72uM // 3tvx.pdf (PNX) +4cc3 1.97 2013 4.14 Kd=72.5uM // 4cc2.pdf (12-mer) +4i7m 1.48 2013 4.14 Kd=72uM // 4i7j.pdf (2LP) +4ibi 1.47 2014 4.14 Kd=73.0uM // 4ibb.pdf (1D8) +4k6u 1.90 2014 4.14 Kd=72.8uM // 4k6t.pdf (1P4-SIA) +4trw 2.85 2015 4.14 IC50=72uM // 4trw.pdf (4-mer) +5dq8 2.31 2015 4.14 Kd=73uM // 5dq8.pdf (FLF) +1m2x 1.50 2003 4.15 Ki=70uM // 1m2x.pdf (MCO) +1om9 2.50 2003 4.15 Kd=70uM // 1om9.pdf (15-mer) +1q91 1.60 2004 4.15 Ki=70uM // 1q91.pdf (DPB) +2alv 1.90 2006 4.15 IC50=70uM // 2alv.pdf (CY6) +2mc1 NMR 2013 4.15 Kd=71uM // 2mc1.pdf (13-mer) +2toh 2.30 1999 4.15 Ki=70uM // 2toh.pdf (HBI) +2v2q 2.30 2007 4.15 Ki=71.2uM // 2v2q.pdf (NVG) +2vt3 2.00 2008 4.15 Kd=0.07mM // 2vt3.pdf (ATP) +2xg9 1.80 2010 4.15 Ki=70uM // 2xg9.pdf (GLC-NOJ) +3a9i 1.80 2009 4.15 Ki=70.7uM // 2ztj.pdf (LYS) +3axk 1.90 2012 4.15 Ki=70uM // 3axk.pdf (NDP) +3c8e 1.50 2009 4.15 Kd=0.07mM // 3c8e.pdf (GSH) +3d51 1.43 2008 4.15 Ki=70uM // 3d4y.pdf (GOX) +3dz2 1.86 2009 4.15 IC50=70uM // 3dz2.pdf (A8M) +3m56 1.65 2010 4.15 Kd>70uM // 3m53.pdf (11-mer) +3q8h 1.75 2011 4.15 Kd=70uM // 3q8h.pdf (AO9) +3r9d 1.95 2012 4.15 IC50=71uM // 3qqk.pdf (X6B) +3sur 1.90 2012 4.15 Ki=70uM // 3sur.pdf (NGT) +3sus 1.80 2012 4.15 Ki=71uM // 3sur.pdf (GNL) +3wk9 2.20 2014 4.15 IC50=70uM // 3wk4.pdf (S0F) +4abh 1.25 2012 4.15 Kd=71uM // 4ab8.pdf (7Z3) +4cr5 2.00 2015 4.15 Ki=70uM // 4cr5.pdf (0TU) +4esi 1.87 2012 4.15 IC50=70uM // 4esi.pdf (0RB) +4ibe 1.95 2014 4.15 Kd=70.6uM // 4ibb.pdf (11Y) +4kz4 1.42 2014 4.15 Ki=0.07mM // 4kz3.pdf (4A1) +4o45 1.87 2014 4.15 Kd=70uM // 4nw2.pdf (15-mer) +4ok3 2.30 2014 4.15 IC50=71uM // 4ojq.pdf (2SY) +5afm 2.85 2015 4.15 IC50=70uM // 5afh.pdf (9Z0) +3d3x 2.25 2008 4.16 Ki=69uM // 3d3x.pdf (4-mer) +3qzv 2.00 2011 4.16 Kd=69uM // 3qzs.pdf (11-mer) +3si3 1.55 2012 4.16 Ki=69.3uM // 3p17.pdf (B03) +4bi1 2.70 2013 4.16 IC50=69.1uM // 4bhz.pdf (ZO6) +4jkw 2.01 2013 4.16 Kd=69.9uM // 4jkw.pdf (IPE) +4klb 2.62 2013 4.16 IC50=68.5uM // 4klb.pdf (1RV) +1mns 2.00 1993 4.17 Ki=67uM // 1mns.pdf (APG) +1v2s 1.72 2004 4.17 Ki=68uM // 1v2s.pdf (BEN) +2pl9 2.60 2008 4.17 Kd=67.4uM // 2pl9.pdf (19-mer) +2vxj 1.90 2008 4.17 Kd=68uM // 2vxj.pdf (3-mer) +3d9l 2.20 2008 4.17 Kd=68uM // 3d9k.pdf (14-mer) +3qfd 1.68 2011 4.17 Kd=68uM // 3qfd.pdf (9-mer) +4azt 2.34 2012 4.17 IC50=68uM // 4azs.pdf (LY2) +4b9w 2.10 2012 4.17 Kd=68.0uM // 4b9w.pdf (13-mer) +4jof 1.20 2014 4.17 Ki=68uM // 4joe.pdf (10-mer) +4nzb 2.68 2014 4.17 Ki~67uM // 4nzb.pdf (NSE) +4oma 1.60 2014 4.17 Ki=68uM // 4oma.pdf (LCS) +4q1s 2.60 2014 4.17 IC50=67.9uM // 4q1s.pdf (2YD) +4w54 1.79 2015 4.17 Kd=68uM // 4w52.pdf (PYJ) +1o9e 2.60 2003 4.18 Kd=66uM // 1o9e.pdf (FSC) +2lh8 NMR 2011 4.18 Kd=65.36uM // 2lh8.pdf (VIB) +2qfu 1.60 2007 4.18 Ki=66uM // 2qfq.pdf (GPJ) +3avl 1.88 2012 4.18 IC50=65.8uM // 3av9.pdf (8-mer) +3q2j 2.15 2011 4.18 Ki=66.1uM // 3q2j.pdf (CKI) +1at5 1.80 1998 4.19 Kd=64uM // 1at5.pdf (3-mer) +1hi3 1.80 2001 4.19 Ki=64uM // 1hi3.pdf (A2P) +1k3t 1.95 2002 4.19 IC50=64uM // 1k3t.pdf (BRZ) +2lya NMR 2013 4.19 Kd=65uM // 2lya.pdf (PC8) +2pmc 2.69 2008 4.19 Kd=64.7uM // 2pl9.pdf (15-mer) +2wl4 1.80 2009 4.19 Kd=64uM // 2wkt.pdf (COA) +3ayd 1.90 2011 4.19 Kd=65uM // 3aya.pdf (3-mer) +3b3w 1.75 2007 4.19 Ki=65uM // 3b3s.pdf (LEU) +3cft 1.87 2009 4.19 Kd=64uM // 3cfn.pdf (5NS) +3cr5 1.85 2008 4.19 Kd=64uM // 3cr5.pdf (PNT) +3ds4 1.12 2008 4.19 Kd=64.5uM // 3ds0.pdf (12-mer) +3ee2 1.91 2008 4.19 IC50=65uM // 3ee2.pdf (NZO) +3f3a 2.00 2008 4.19 Ki=64.8uM // 3f3a.pdf (TRP) +3my5 2.10 2010 4.19 IC50=65uM // 3my1.pdf (RFZ) +3nok 1.65 2010 4.19 IC50=64uM // 3nok.pdf (DDQ) +3srb 1.80 2011 4.19 IC50=65uM // 3sra.pdf (28S) +3sv2 1.30 2012 4.19 Ki=64.0uM // 3p17.pdf (P05) +4j8g 1.90 2013 4.19 Kd=64.5uM // 4j73.pdf (11-mer) +4n9a 1.90 2013 4.19 Ki=64uM // 4n94.pdf (2J2) +4nra 1.85 2013 4.19 Kd=65uM // 4nr9.pdf (2LW) +4q83 1.55 2015 4.19 Ki=64uM // 4q7p.pdf (3FH) +4yyi 1.50 2015 4.19 Kd=64uM // 4yy6.pdf (11-mer) +1c5y 1.65 2000 4.20 Ki=63uM // 1c5y.pdf (ESP) +1c87 2.10 2000 4.20 Ki=63uM // 1c87.pdf (OPA) +1ghw 1.75 2002 4.20 Ki=63uM // 1ghw.pdf (BMZ) +1n3z 1.65 2003 4.20 Ki=63.2uM // 1n3z.pdf (U3P) +2r2b 1.60 2008 4.20 Kd=63uM // 2r1w.pdf (KDA) +2x4s 2.55 2010 4.20 IC50=63uM // 2x4n.pdf (9-mer) +3b8h 2.50 2008 4.20 Kd=63.7uM // 2zit.pdf (NAD) +3djp 1.60 2009 4.20 Ki=63.2uM // 3djo.pdf (UA3) +3hqh 2.30 2009 4.20 Kd=63.6uM // 3hqh.pdf (15-mer) +3qx5 1.35 2012 4.20 Ki=63.5uM // 3p17.pdf (02P) +3rg2 3.10 2012 4.20 Kd=63uM // 3rg2.pdf (SVS) +4tww 2.42 2015 4.20 IC50=63uM // 4tww.pdf (3A7) +4wbo 2.81 2014 4.20 IC50=63.10uM // 4wbo.pdf (ANW) +4x1p 1.60 2015 4.20 Kd=62.8uM // 4x0w.pdf (10-mer) +1odi 2.40 2003 4.21 Kd=62uM // 1odi.pdf (ADN) +1qk4 1.90 1999 4.21 Kd=61uM // 1qk4.pdf (IMP) +1ulg 2.20 2004 4.21 Kd=62.2uM // 1ulg.pdf (GAL-NGA) +1yon 1.95 2006 4.21 Kd=61uM // 1yon.pdf (APX) +2j83 2.00 2006 4.21 IC50=61uM // 2j83.pdf (BAT) +2qmj 1.90 2008 4.21 Ki=62uM // 2qmj.pdf (ACR) +3sov 1.27 2011 4.21 IC50=61uM // 3sob.pdf (9-mer) +3uec 2.18 2012 4.21 Kd=61.7uM // 3uec.pdf (4-mer) +3wkb 2.20 2014 4.21 IC50=61uM // 3wk4.pdf (S0I) +4bqs 2.15 2013 4.21 Ki=62uM // 4bqs.pdf (K2Q) +4pda 2.61 2014 4.21 Kd=61uM // 4pb1.pdf (CTN) +4tw6 1.40 2014 4.21 Ki=61uM // 4tw6.pdf (37L) +4u6w 1.83 2015 4.21 Ki=61.3uM // 4u1b.pdf (Q08) +4ucs 1.90 2015 4.21 IC50=61uM // 4ucs.pdf (9MJ) +1aze NMR 1999 4.22 Kd=60uM // 1aze.pdf (10-mer) +1gx0 1.80 2003 4.22 Kd=0.060mM // 1gx0.pdf (GLB) +1joj 3.00 2001 4.22 IC50=0.06mM // 1joj.pdf (8-mer) +1kv5 1.65 2002 4.22 Ki=60uM // 1kv5.pdf (PGA) +1pzi 1.99 2004 4.22 Kd=60uM // 1pzi.pdf (1DM) +1t5f 2.20 2005 4.22 Ki=60uM // 1t5f.pdf (DHH) +1ua4 1.90 2004 4.22 Ki=0.06mM // 1ua4.pdf (AMP) +2imb 2.41 2007 4.22 IC50=60uM // 2ilp.pdf (AHL) +2kzu NMR 2010 4.22 Kd=60uM // 2kzu.pdf (18-mer) +2l65 NMR 2011 4.22 Kd<60uM // 2gkc.pdf (CCG) +2ltw NMR 2012 4.22 Kd=59.8uM // 2ltv.pdf (14-mer) +2w6o 2.50 2009 4.22 IC50=60.8uM // 2w6m.pdf (OA3) +3f80 1.60 2008 4.22 Kd=60uM // 3f80.pdf (6HN) +3kyq 2.44 2010 4.22 Kd=60uM // 3kyq.pdf (DPV) +4asy 2.30 2012 4.22 IC50>60uM // 4arw.pdf (N5Y) +4gny 1.64 2013 4.22 Kd=60uM // 4gny.pdf (SDS) +4k63 3.10 2013 4.22 Kd=60uM // 4k62.pdf (4-mer) +4mo4 1.67 2014 4.22 Kd=0.06mM // 4mo4.pdf (ACP) +4oak 2.00 2014 4.22 Ki=59.7uM // 4muq.pdf (2-mer) +4own 2.11 2014 4.22 Ki=60uM // 4n5v.pdf (5RG) +4yy6 1.45 2015 4.22 Kd=60uM // 4yy6.pdf (11-mer) +4zh4 3.99 2015 4.22 IC50=60uM // 4zh2.pdf (4OE) +1prl NMR 1995 4.23 Kd=59uM // 1prl.pdf (9-mer) +1prm NMR 1995 4.23 Kd=59uM // 1prm.pdf (9-mer) +2jke 1.70 2008 4.23 Ki=59uM // 2jke.pdf (NOJ) +2jkp 1.99 2008 4.23 Ki=59uM // 2jke.pdf (CTS) +3nii 2.10 2010 4.23 Kd=58.5uM // 3nih.pdf (4-mer) +3zqe 2.19 2011 4.23 Kd=59.0uM // 3zqe.pdf (DXC) +4bi0 2.84 2013 4.23 IC50=58.6uM // 4bhz.pdf (Z0W) +4qfp 1.90 2015 4.23 Kd=58.6uM // 4qfp.pdf (2-mer) +4x3h 2.40 2015 4.23 Kd=59.4uM // 4x3h.pdf (9-mer) +5ak4 1.79 2015 4.23 IC50=59.2uM // 5ai0.pdf (GVG) +2bes 2.10 2004 4.24 Ki=57uM // 2bes.pdf (RES) +2ksp NMR 2010 4.24 Kd=57uM // 2ksp.pdf (15-mer) +2x52 1.70 2010 4.24 IC50=57uM // 2uwg.pdf (GYT) +3ayc 1.80 2011 4.24 Kd=57uM // 3aya.pdf (5-mer) +3cj3 1.87 2008 4.24 IC50=57uM // 3ciz.pdf (SX4) +3h78 1.70 2009 4.24 Kd=57uM // 3h77.pdf (BE2) +3uwk 1.91 2012 4.24 IC50=58uM // 3uwk.pdf (0DF) +4f8h 2.99 2012 4.24 IC50=58uM // 4f8h.pdf (RKE) +4fpk 2.40 2012 4.24 IC50=57.4uM // 4foq.pdf (IJ1) +5e13 1.34 2015 4.24 Ki=57.8uM // 5e13.pdf (5J9) +1juq 2.20 2002 4.25 Kd=56uM // 1juq.pdf (13-mer) +1li3 1.85 2002 4.25 Kd=56uM // 1li3.pdf (3CH) +2mji NMR 2014 4.25 Kd=56.7uM // 2mji.pdf (KTR) +3d27 2.20 2008 4.25 IC50=55.7uM // 3d27.pdf (W29) +3u4h 1.88 2012 4.25 IC50=56uM // 3u4h.pdf (C8R) +4k75 1.50 2014 4.25 Ki=56.2uM // 4joe.pdf (10-mer) +4lpg 2.35 2014 4.25 Kd=55.6uM // 4lpg.pdf (1MV) +1u8t 1.50 2004 4.26 Kd=55uM // 1u8t.pdf (16-mer) +2l12 NMR 2010 4.26 Kd=55uM // 2l11.pdf (15-mer) +2qrk 1.75 2007 4.26 Ki=55uM // 2qrk.pdf (AMP) +3lk1 1.79 2010 4.26 Kd=55.2uM // 3lk0.pdf (JKE&EMC) +3qwc 1.75 2012 4.26 Ki=55.4uM // 3p17.pdf (98P) +3tdh 2.30 2011 4.26 Kd=55uM // 3t4n.pdf (AMP) +3zmv 3.00 2013 4.26 Ki=55uM // 3zms.pdf (6-mer) +4r0a 1.90 2015 4.26 Kd=55uM // 4r07.pdf (URI) +4u69 1.60 2015 4.26 Ki=54.8uM // 4u1b.pdf (Q07) +4w9n 1.84 2014 4.26 IC50=54.7uM // 4w9n.pdf (TCL) +1g6r 2.80 2000 4.27 Kd=54uM // 1g6r.pdf (8-mer) +1m5w 1.96 2003 4.27 Kd=54uM // 1m5w.pdf (DXP) +1uyg 2.00 2004 4.27 IC50=53.5uM // 1uyg.pdf (PU2) +3ijg 1.70 2010 4.27 Kd=54.0uM // 3ijg.pdf (AVR) +4aoc 2.70 2012 4.27 Kd=53.8uM // 4aoc.pdf (A1Q) +4bhz 2.85 2013 4.27 IC50=53.5uM // 4bhz.pdf (Z0B) +4h36 3.00 2012 4.27 IC50=53.4uM // 4h36.pdf (8-mer) +4qfo 2.30 2015 4.27 Kd=53.4uM // 4qfo.pdf (2-mer) +1i5h NMR 2001 4.28 Kd=53uM // 1i5h.pdf (17-mer) +1ml1 2.60 1997 4.28 Ki=52uM // 1ml1.pdf (PGA) +2g96 2.90 2006 4.28 Kd=52.8uM // 2g96.pdf (NMN) +2jo9 NMR 2007 4.28 Kd=52.1uM // 2jo9.pdf (9-mer) +2vzr 1.95 2009 4.28 Kd=52.6uM // 2vzq.pdf (GCU) +2wmr 2.43 2009 4.28 IC50=52uM // 2wmq.pdf (ZYR) +3cr4 2.15 2008 4.28 Kd=53uM // 3cr4.pdf (PNT) +3f5j 1.95 2009 4.28 Ki=0.052mM // 3aht.pdf (CTT) +3gta 1.70 2010 4.28 Ki=53uM // 3gt9.pdf (851) +3i4a 1.90 2009 4.28 Ki=52uM // 3i4a.pdf (LN5) +3jrs 2.05 2009 4.28 Kd=52uM // 3jrq.pdf (A8S) +3tzd 1.81 2012 4.28 Kd=52uM // 3tzd.pdf (19-mer) +4b95 2.80 2012 4.28 IC50=52uM // 4b95.pdf (UCK) +4fak 1.70 2012 4.28 Kd=52uM // 4fak.pdf (SAM) +4ufj 2.20 2015 4.28 Ki=52uM // 4ufh.pdf (IF7) +4y2s 2.30 2015 4.28 IC50=52uM // 4y2j.pdf (49P) +5a6n 1.70 2015 4.28 IC50=52uM // 5a6n.pdf (U7E) +5al1 1.75 2015 4.28 IC50=53uM // 5aku.pdf (GN5) +1e2l 2.40 2000 4.29 Ki=51.5uM // 1e2l.pdf (TMC) +1v2l 1.60 2004 4.29 Ki=51uM // 1v2l.pdf (BEN) +1v2m 1.65 2004 4.29 Ki=51uM // 1v2m.pdf (BEN) +2wuf 1.90 2009 4.29 Kd=51uM // 2wue.pdf (KEM) +3zyh 1.50 2011 4.29 Kd=51.5uM // 3zyh.pdf (5-mer) +4i3z 2.05 2012 4.29 Kd=51.3uM // 4i3z.pdf (ADP) +4z7q 2.70 2015 4.29 Kd=50.9uM // 4z7n.pdf (5-mer) +1a30 2.00 1998 4.30 Ki=50uM // 1a30.pdf (3-mer) +1amk 1.83 1997 4.30 Ki=50uM // 1amk.pdf (PGA) +1det 1.80 1996 4.30 Kd=50uM // 1det.pdf (2GP) +1mfg 1.25 2003 4.30 Kd=50uM // 1mfg.pdf (9-mer) +1ppw 2.21 2004 4.30 IC50=50uM // 1ppw.pdf (EIP) +1qm4 2.66 2000 4.30 Ki=50uM // 1qm4.pdf (AMB) +1rs2 2.31 2004 4.30 IC50=50uM // 1rs2.pdf (209) +1w3k 1.20 2004 4.30 Ki=50uM // 1w3k.pdf (BGC-OXZ) +1xsc NMR 2004 4.30 Kd=0.05mM // 1xsc.pdf (ATP) +2cli 1.70 2007 4.30 Kd=50uM // 2cle.pdf (F9F) +2cll 1.60 2007 4.30 Kd=50uM // 2cle.pdf (F9F) +2csm 2.80 1996 4.30 Ki=0.05mM // 2csm.pdf (TYR) +2exg NMR 2006 4.30 Kd~50uM // 2exg.pdf (STF) +2pix 2.40 2007 4.30 IC50=50uM // 2pio.pdf (FLF) +2q7y 1.95 2008 4.30 Kd=50uM // 2q7y.pdf (IGC) +2xnn 2.50 2011 4.30 IC50>50uM // 2xnm.pdf (430) +2ylp 2.30 2011 4.30 IC50~50uM // 2ylo.pdf (056) +2ylq 2.40 2011 4.30 IC50~50uM // 2ylo.pdf (YLQ) +3ivg 1.95 2009 4.30 Kd=50uM // 3imc.pdf (FG5) +3moe 1.25 2010 4.30 Ki=50uM // 3moe.pdf (SPV) +3mta 2.23 2011 4.30 IC50=50.4uM // 3mqf.pdf (22O) +3n46 2.35 2010 4.30 IC50=50uM // 3n1v.pdf (3N5) +3obu 1.60 2010 4.30 Kd=50uM // 3obq.pdf (9-mer) +3t0b 2.40 2012 4.30 Ki=0.05mM // 3t08.pdf (IPT) +3upk 2.00 2012 4.30 Kd=50uM // 3su9.pdf (UD1) +3zmu 3.20 2013 4.30 Ki=49.6uM // 3zms.pdf (6-mer) +4cqf 2.30 2014 4.30 IC50=50uM // 4cqf.pdf (9Z8) +4eoh 2.10 2012 4.30 Ki=50uM // 4en4.pdf (TEP) +4hwt 2.30 2013 4.30 Ki>50000nM // 4hwo.pdf (1B2) +4ibk 1.85 2014 4.30 Kd=50.4uM // 4ibb.pdf (1DE) +4iu1 1.95 2013 4.30 Ki~50uM // 4iu0.pdf (NNH) +4jc1 1.50 2013 4.30 Kd=50uM // 4jc1.pdf (TDG) +4k7o 1.98 2014 4.30 Kd=50uM // 4k7i.pdf (EKZ) +4kij 2.80 2014 4.30 Ki=50uM // 4ki7.pdf (KIJ) +4o24 2.30 2014 4.30 IC50=50uM // 4o24.pdf (2Q0) +4o43 2.40 2014 4.30 IC50=50uM // 4o24.pdf (2PW) +4o5g 2.30 2014 4.30 IC50=50uM // 4o24.pdf (2PV) +4o61 1.90 2014 4.30 Kd=50uM // 4o61.pdf (CIT) +4u0a 2.05 2014 4.30 Kd=50uM // 4u0a.pdf (15-mer) +4u0b 2.80 2014 4.30 Kd=50uM // 4u0a.pdf (15-mer) +4wyz 1.45 2015 4.30 Kd=50uM // 4wyp.pdf (U3P) +4xhv 1.23 2015 4.30 Kd=50uM // 4xhv.pdf (10-mer) +4zme 1.98 2015 4.30 Kd=50uM // 4zme.pdf (ADN) +5aic 1.89 2015 4.30 IC50=49.6uM // 5ai0.pdf (TGX) +1ajq 2.05 1997 4.31 Ki=0.049mM // 1ajq.pdf (SPA) +1rgk 1.87 1993 4.31 Kd=49.1uM // 1rgk.pdf (2AM) +2tpi 2.10 1982 4.31 Kd=49uM // 2tpi.pdf (2-mer) +2wkt 2.00 2009 4.31 Kd=49uM // 2wkt.pdf (COA) +2z3z 1.95 2008 4.31 Ki=48.8uM // 2eep.pdf (AIO) +3q5u 2.50 2011 4.31 Kd=48.7uM // 3q5u.pdf (13-mer) +3r8z 1.85 2012 4.31 IC50=49uM // 3qqk.pdf (Z63) +3vb4 2.20 2012 4.31 IC50=49uM // 3vb4.pdf (5-mer) +3vb7 1.95 2012 4.31 IC50=49uM // 3vb4.pdf (5-mer) +3wk8 2.20 2014 4.31 IC50=49uM // 3wk4.pdf (S0E) +4b7z 2.30 2013 4.31 IC50=49uM // 4b7z.pdf (Q4Q) +4kow 1.45 2013 4.31 Kd=49.3uM // 4klv.pdf (CFX) +4mi6 1.90 2014 4.31 Ki=48.68uM // 4mho.pdf (26V) +4ny3 1.80 2014 4.31 Kd=49.5uM // 4ny3.pdf (6-mer) +4u0c 1.77 2014 4.31 Kd=49uM // 4u0a.pdf (9-mer) +4u0d 3.00 2014 4.31 Kd=49uM // 4u0a.pdf (9-mer) +1gu3 2.30 2002 4.32 Kd=47.6uM // 1gu3.pdf (5-mer) +2boi 1.10 2006 4.32 IC50=48uM // 2boi.pdf (MFU) +2ha6 2.25 2006 4.32 Kd=48uM // 2h9y.pdf (SCK) +2qtt 1.93 2008 4.32 Ki=48uM // 2qtg.pdf (FMA) +2x4u 2.10 2010 4.32 IC50=48uM // 2x4n.pdf (9-mer) +3c3q 2.10 2008 4.32 Kd=48uM // 3c3o.pdf (18-mer) +3nth 2.80 2010 4.32 Kd=48uM // 3nth.pdf (6-mer) +3tpu 3.10 2011 4.32 Kd=48uM // 3tf7.pdf (9-mer) +4hco 2.75 2012 4.32 IC50=47.38uM // 4h71.pdf (IMW) +4q7p 1.65 2015 4.32 Ki=48uM // 4q7p.pdf (3MH) +4rsk 2.10 1998 4.32 Kd=47.4uM // 4rsk.pdf (U3P) +4u43 2.18 2014 4.32 Kd=48uM // 4u43.pdf (3D8) +4ucc 2.05 2015 4.32 Kd=48uM // 4uc8.pdf (ZKW) +1olx 2.25 2003 4.33 Kd=47.1uM // 1olx.pdf (TDP) +2uze 2.40 2007 4.33 IC50=47uM // 2uzb.pdf (C95) +2xo8 2.40 2011 4.33 IC50=47.2uM // 2xo8.pdf (H70) +3aya 2.00 2011 4.33 Kd=47uM // 3aya.pdf (3-mer) +3l7a 1.90 2010 4.33 Ki=46.42uM // 3l79.pdf (DKY) +4cc2 1.55 2013 4.33 Kd=46.5uM // 4cc2.pdf (12-mer) +4cc7 1.97 2013 4.33 Kd=46.5uM // 4cc2.pdf (12-mer) +4ibj 1.54 2014 4.33 Kd=47.0uM // 4ibb.pdf (1D9) +4ijh 1.50 2013 4.33 Kd=47uM // 4ijh.pdf (1EJ) +1e3v 2.00 2001 4.34 Kd=45.74uM // 1e3v.pdf (DXC) +1jyc 2.75 2002 4.34 Kd=0.046mM // 1jyc.pdf (15-mer) +1z6s 1.50 2005 4.34 Ki=46uM // 1z6s.pdf (AMP) +2ha5 2.15 2006 4.34 Kd=46uM // 2h9y.pdf (AT3) +2iv9 1.90 2007 4.34 Kd=46uM // 2iv9.pdf (12-mer) +3r5m 2.80 2012 4.34 Kd=45.7uM // 3r5m.pdf (MLO) +3uvx 1.91 2012 4.34 Kd=46.1uM // 3mb3.pdf (11-mer) +4lys 1.83 2014 4.34 Kd=46uM // 4lys.pdf (2SJ) +5agi 1.47 2015 4.34 Kd=46uM // 5agi.pdf (ANZ) +1ghv 1.85 2002 4.35 Ki=45uM // 1ghv.pdf (120) +1sv3 1.35 2004 4.35 Kd=45uM // 1sv3.pdf (ANN) +1t37 2.60 2004 4.35 Kd=45uM // 1t37.pdf (5-mer) +1yfz 2.20 2005 4.35 Ki=45uM // 1yfz.pdf (IMP) +1zm6 2.60 2005 4.35 Kd=45uM // 1zm6.pdf (5-mer) +2rok NMR 2009 4.35 Kd=45uM // 2rok.pdf (7MG) +3feg 1.30 2008 4.35 Kd=45uM // 3feg.pdf (HC7) +4a2a 1.80 2012 4.35 Kd=45uM // 4a2a.pdf (16-mer) +4eeh 1.60 2012 4.35 IC50=45uM // 4eeh.pdf (HH6) +4ez3 2.00 2012 4.35 IC50=45uM // 3ti1.pdf (0S0) +4j82 1.46 2013 4.35 Kd=44.2uM // 4j73.pdf (5-mer) +4owv 1.90 2014 4.35 Ki=45uM // 4n5v.pdf (BE2) +1dy4 1.90 2000 4.36 Ki=44uM // 1dy4.pdf (SNP) +1n5z 2.70 2002 4.36 Kd=44uM // 1n5z.pdf (14-mer) +1wbw 2.41 2005 4.36 IC50=44uM // 1wbw.pdf (LI4) +1we2 2.30 2005 4.36 Kd=44uM // 1we2.pdf (DHK) +2ez7 2.00 2006 4.36 Kd=43.5uM // 2ez7.pdf (DHI) +2fys 2.50 2006 4.36 Kd=44uM // 2fys.pdf (17-mer) +3c3o 2.15 2008 4.36 Kd=44uM // 3c3o.pdf (13-mer) +3dpc 2.30 2009 4.36 Kd=44uM // 3dpc.pdf (10-mer) +3rsr 2.30 2012 4.36 Kd=44uM // 3rsr.pdf (N5P) +3wpn 2.80 2015 4.36 IC50=44uM // 3wpn.pdf (B4S) +4idz 2.46 2013 4.36 IC50=44uM // 4idz.pdf (OGA) +4nbn 1.75 2013 4.36 Kd=44uM // 4n5d.pdf (2J7) +5alv 1.80 2015 4.36 IC50=43.48uM // 5ai0.pdf (6TZ) +1bug 2.70 1999 4.37 IC50=43uM // 1bug.pdf (URS) +1td7 2.50 2004 4.37 Kd=43uM // 1td7.pdf (NFL) +2jdy 1.70 2007 4.37 Kd=42.9uM // 2jdy.pdf (MMA) +2zif 2.40 2008 4.37 Kd=43uM // 2zif.pdf (SAM) +4clz 1.90 2014 4.37 IC50=43uM // 4clk.pdf (4DS) +4dt2 2.70 2012 4.37 Ki=43uM // 4dhl.pdf (0LV) +4gu9 2.40 2013 4.37 Kd=43uM // 4gu6.pdf (4GU) +4o3t 2.99 2014 4.37 Kd=43uM // 4o3t.pdf (11-mer) +1bhf 1.80 1998 4.38 Kd=42uM // 1bhf.pdf (5-mer) +1p7m NMR 2003 4.38 Kd=42uM // 1p7m.pdf (ADK) +1qvt 2.89 2004 4.38 Kd=42uM // 1qvt.pdf (_PF) +2wmu 2.60 2009 4.38 IC50=42uM // 2wmq.pdf (ZYU) +2y4a 2.70 2011 4.38 Ki=42uM // 2y4a.pdf (BH6) +3b24 1.70 2011 4.38 Kd=0.042mM // 3b24.pdf (B2J) +3guz 1.67 2010 4.38 Kd=42uM // 3guz.pdf (PAF) +3nfl 1.91 2011 4.38 Kd=42uM // 3nfk.pdf (16-mer) +3sc1 2.70 2011 4.38 IC50=41.4uM // 3sc1.pdf (3S1) +3snb 2.40 2011 4.38 Ki=41.24uM // 3sn8.pdf (6-mer) +3u9q 1.52 2011 4.38 Ki=41.7uM // 3u9q.pdf (DKA) +4ce1 2.01 2014 4.38 Kd=41.8uM // 4ce1.pdf (7FK) +5afj 2.22 2015 4.38 IC50=42uM // 5afh.pdf (42R) +1jh1 2.70 2001 4.39 Ki=41uM // 1jh1.pdf (JST) +1uyc 2.00 2004 4.39 IC50=41uM // 1uyc.pdf (PU7) +2avq 1.30 2006 4.39 Ki=41uM // 2avq.pdf (8-mer) +2hjb 1.85 2007 4.39 Kd=40.3uM // 2hj4.pdf (PZM) +3c3r 2.02 2008 4.39 Kd=41uM // 3c3o.pdf (13-mer) +3djo 1.60 2009 4.39 Ki=40.8uM // 3djo.pdf (U2P) +3e62 1.92 2008 4.39 IC50=40.9uM // 3e62.pdf (5B1) +3snc 2.58 2011 4.39 Ki=40.98uM // 3sn8.pdf (6-mer) +3tll 1.37 2012 4.39 Ki=40.83uM // 3gev.pdf (62D) +4b82 2.10 2013 4.39 IC50=41uM // 4b7z.pdf (B3Z) +4bek 2.39 2013 4.39 IC50=41.2uM // 4bek.pdf (XK0) +4mdr 1.85 2014 4.39 Kd=40.6uM // 4mdr.pdf (10-mer) +4p4t 2.30 2014 4.39 Kd=41.0uM // 4p4s.pdf (GDP) +1btn 2.00 1996 4.40 Kd=40uM // 1btn.pdf (I3P) +1jmq NMR 2001 4.40 Kd=40uM // 1jmq.pdf (10-mer) +1p57 1.75 2004 4.40 Ki=40uM // 1p57.pdf (CR4) +1py1 2.60 2003 4.40 Kd=40uM // 1py1.pdf (7-mer) +2ohs 2.45 2007 4.40 IC50=40uM // 2ohp.pdf (9IP) +2pwd 1.80 2007 4.40 Ki=40uM // 2pwd.pdf (NOJ) +2vio 1.80 2008 4.40 IC50=40uM // 2vin.pdf (L1O) +3ava 1.70 2012 4.40 IC50=39.7uM // 3av9.pdf (8-mer) +3fcf 1.84 2009 4.40 IC50=40uM // 3fcf.pdf (FCF) +3fn0 1.80 2009 4.40 Kd=40uM // 3fn0.pdf (9-mer) +3i5r 1.70 2010 4.40 Kd=40uM // 3i5r.pdf (12-mer) +3itu 1.58 2009 4.40 IC50=40uM // 3itu.pdf (IBM) +3jzg 2.10 2009 4.40 Kd=40uM // 3jpx.pdf (4-mer) +3l6x 2.40 2010 4.40 Kd=40uM // 3l6x.pdf (18-mer) +3np9 2.00 2011 4.40 IC50=39.8uM // 3np7.pdf (Z2T) +3unn 1.70 2012 4.40 Kd=40uM // 3unn.pdf (8-mer) +3va4 1.54 2012 4.40 Kd=40uM // 3va4.pdf (11-mer) +3wgg 2.10 2014 4.40 Kd=39.9uM // 3wgg.pdf (8NA) +3zls 2.50 2013 4.40 IC50=39.4uM // 3zls.pdf (92P) +4abd 1.25 2012 4.40 Kd=40uM // 4ab8.pdf (SW2) +4b80 2.50 2013 4.40 IC50=40uM // 4b7z.pdf (A36) +4dy6 2.20 2012 4.40 Kd=0.04mM // 2i2b.pdf (A22) +4omk 1.75 2015 4.40 Kd=40.10uM // 4omj.pdf (SQL) +4pl0 2.70 2014 4.40 IC50=39.5uM // 4pl0.pdf (ANP) +4pp0 1.57 2014 4.40 Kd=39.9uM // 4pow.pdf (OP1) +4zh3 4.08 2015 4.40 IC50=40uM // 4zh2.pdf (4OD) +5aer 2.19 2015 4.40 Kd=40uM // 5aer.pdf (14-mer) +5ai6 2.30 2015 4.40 IC50=40.19uM // 5ai0.pdf (4XH) +6cha 1.80 1987 4.40 Ki=40uM // 6cha.pdf (PBA) +6rsa NMR 1986 4.40 Ki=40uM // 6rsa.pdf (UVC) +7kme 2.10 1999 4.40 Ki=40uM // 7kme.pdf (7-mer) +1i8j 1.90 2001 4.41 IC50=39uM // 1i8j.pdf (DSB) +1l6s 1.70 2002 4.41 IC50=39uM // 1l6s.pdf (DSB) +1no6 2.40 2003 4.41 Ki=39uM // 1no6.pdf (794) +1olu 1.90 2003 4.41 Kd=39.3uM // 1olu.pdf (TDP) +2csn 2.50 1996 4.41 Ki=39uM // 2csn.pdf (CKI) +2ypp 2.30 2013 4.41 Kd=39uM // 2ypo.pdf (TYR) +3iqi 1.70 2009 4.41 Kd=38.7uM // 3iqg.pdf (5-mer) +3rqf 2.70 2011 4.41 Kd=39uM // 3rqe.pdf (13-mer) +3rsx 2.48 2011 4.41 Kd=38.8uM // 3rsv.pdf (RSV) +3uxd 1.80 2012 4.41 Ki=39.3uM // 3uxd.pdf (0CU) +3vb6 2.50 2012 4.41 IC50=39uM // 3vb4.pdf (7-mer) +3zqt 2.29 2011 4.41 IC50=38.8uM // 2ylo.pdf (30Z) +4exs 2.40 2012 4.41 Ki=39.0uM // 4exs.pdf (X8Z) +4fpf 2.23 2012 4.41 IC50=38.9uM // 4foq.pdf (JKK) +4ou3 1.95 2014 4.41 Ki=38.7uM // 4ou3.pdf (6-mer) +4qn9 2.65 2015 4.41 Kd=38.5uM // 4qn9.pdf (DXC) +4usi 1.45 2014 4.41 Kd=38.9uM // 4usi.pdf (AKG) +5bot 1.85 2015 4.41 IC50=39uM // 5bot.pdf (4UM) +1h00 1.60 2003 4.42 IC50=38uM // 1h00.pdf (FCP/FAP) +1rsi 2.20 2004 4.42 IC50=38uM // 1rsi.pdf (977) +1tjp 1.50 2005 4.42 Kd=38uM // 1tjp.pdf (HPF) +2poq 2.59 2007 4.42 IC50=38uM // 2poq.pdf (ISD) +2vr0 2.80 2008 4.42 Ki=38uM // 2vr0.pdf (HQO) +2wfg 2.20 2009 4.42 IC50=38uM // 2wfg.pdf (ZZB) +3dri 1.80 2009 4.42 Kd=37.7uM // 3drf.pdf (6-mer) +3igb 2.24 2009 4.42 IC50=38uM // 3igb.pdf (454) +3p23 2.70 2011 4.42 IC50=38uM // 3p23.pdf (ADP) +3qvv 2.35 2011 4.42 Ki=38uM // 3qvu.pdf (3QV) +3rtm 2.76 2011 4.42 Kd=38.4uM // 3rsv.pdf (RTM) +4cc5 1.88 2014 4.42 Kd=38uM // 4cc5.pdf (L5V) +4ek9 2.50 2012 4.42 Ki=38000nM // 4ek9.pdf (EP4) +4nrb 2.08 2013 4.42 IC50=38uM // 4nr9.pdf (2LX) +4q7s 1.80 2015 4.42 Ki=38uM // 4q7p.pdf (2YU) +1rgl 2.00 1993 4.43 Kd=37uM // 1rgl.pdf (2GP) +1rst 1.70 1997 4.43 Kd=37uM // 1rst.pdf (9-mer) +2a3c 2.07 2005 4.43 Ki=37uM // 2a3c.pdf (PNX) +2f6v 1.70 2005 4.43 IC50=37uM // 2f6v.pdf (SK2) +2ha0 2.20 2006 4.43 Kd=37uM // 2h9y.pdf (NWA) +2pu2 1.86 2008 4.43 Ki=37uM // 2pu2.pdf (DK2) +2we3 2.00 2009 4.43 Kd=37uM // 2we0.pdf (DUT) +2wyf 2.40 2010 4.43 Kd=37uM // 2wyf.pdf (GLA-MBG) +3art 2.23 2011 4.43 Kd=37uM // 3arp.pdf (DEQ) +3b82 2.35 2008 4.43 Kd=37uM // 2zit.pdf (NAD) +3kqr 1.50 2010 4.43 Kd=36.8uM // 3kqr.pdf (OPE) +3m3e 2.10 2010 4.43 Kd=37.45uM // 3afk.pdf (3-mer) +3pxf 1.80 2011 4.43 Kd=37uM // 3pxf.pdf (2AN) +3pxq 1.90 2011 4.43 Kd=37uM // 3pxf.pdf (2AN) +3r69 1.50 2011 4.43 Kd=37.0uM // 3r69.pdf (4-mer) +3tvw 2.80 2011 4.43 Kd=37.0uM // 3tv5.pdf (07H) +3vbt 2.23 2012 4.43 IC50=37uM // 3vbq.pdf (0F9) +4axd 2.05 2012 4.43 Kd=37uM // 4axd.pdf (ANP) +4bdd 2.67 2013 4.43 IC50=36.9uM // 4bda.pdf (Z0O) +4dsy 2.30 2012 4.43 Ki=37uM // 4dhl.pdf (0LO) +4ibf 2.29 2014 4.43 Kd=36.8uM // 4ibb.pdf (1D5) +4joo 1.80 2013 4.43 IC50=36.83uM // 4joo.pdf (1M4) +4jpy 2.13 2013 4.43 Kd=37uM // 3tcy.pdf (PHE) +4kcx 2.00 2013 4.43 Kd=37uM // 4kcx.pdf (1QK) +4mnq 2.74 2013 4.43 Kd=37uM // 4mnq.pdf (9-mer) +4qf9 2.28 2015 4.43 Ki=37.1uM // 4qf9.pdf (35K) +4ykj 1.40 2015 4.43 Ki=37uM // 4ykj.pdf (ALA) +1k2v 1.97 2002 4.44 Kd=36uM // 1k2v.pdf (DEF) +2amt 2.30 2006 4.44 Kd=36uM // 2amt.pdf (1AA) +2aoh 1.42 2006 4.44 Kd=36.3uM // 2aof.pdf (10-mer) +2q9y 2.85 2008 4.44 Ki=36uM // 2q9y.pdf (BTM) +3ex3 1.45 2009 4.44 IC50=36uM // 3ewu.pdf (U5P) +3hfj 2.02 2009 4.44 IC50=36uM // 3hfj.pdf (DZ9) +3iiw 1.80 2009 4.44 Kd=36.4uM // 3iiw.pdf (11-mer) +3k27 1.76 2009 4.44 Kd=36uM // 3jpx.pdf (9-mer) +3okc 2.40 2010 4.44 Kd=36.5uM // 3oka.pdf (GDP) +3pd3 1.86 2010 4.44 Kd=36.2uM // 3pd2.pdf (A3T) +3u81 1.13 2012 4.44 Ki=36uM // 3r6t.pdf (SAH) +3wb4 2.25 2013 4.44 Kd=36.6uM // 3wb4.pdf (0B3) +4d1b 3.80 2014 4.44 Kd=36uM // 4d1a.pdf (5FH) +4dhp 1.75 2013 4.44 IC50=36uM // 3t0l.pdf (Y07) +4hcz 1.85 2012 4.44 Kd=36uM // 4hcz.pdf (10-mer) +4jfd 2.46 2013 4.44 Kd=36uM // 4jfd.pdf (10-mer) +4k3o 2.00 2013 4.44 Kd=36.7uM // 4k3k.pdf (6-mer) +4pd6 2.08 2014 4.44 Kd=36uM // 4pb1.pdf (URI) +4rrr 1.86 2015 4.44 Kd=36.2uM // 4rr6.pdf (A3T) +4x2l 2.55 2015 4.44 IC50=36uM // 4wy1.pdf (3WP) +4zsr 1.65 2015 4.44 IC50=36.1uM // 4zsm.pdf (4RY) +5azf 1.60 2015 4.44 Kd=36.1uM // 5azf.pdf (4-mer) +1zhk 1.60 2005 4.45 Kd=35.2uM // 1zhk.pdf (13-mer) +2wbg 1.85 2009 4.45 Ki=35.2uM // 2wbg.pdf (LGS) +3atp 2.50 2011 4.45 Kd=35.6uM // 3atp.pdf (SER) +4g2r 2.28 2014 4.45 Kd=35.8uM // 4g2r.pdf (H1L) +4h71 1.93 2012 4.45 IC50=35.57uM // 4h71.pdf (PXE) +1qvu 2.96 2004 4.46 Kd=35uM // 1qvu.pdf (_PF) +1v1k 2.31 2004 4.46 IC50=35uM // 1v1k.pdf (3FP) +1w84 2.20 2005 4.46 IC50=35uM // 1w84.pdf (L12) +1wvc 2.50 2005 4.46 Ki=35uM // 1wvc.pdf (CTP) +2h9m 1.90 2006 4.46 Kd=35uM // 2h9m.pdf (11-mer) +2j4q 2.60 2007 4.46 Kd=35uM // 2j4h.pdf (TTP) +2lyb NMR 2013 4.46 Kd=35uM // 2lya.pdf (8SP) +2pt9 2.20 2008 4.46 IC50=35uM // 2i7c.pdf (S4M) +2v85 2.00 2007 4.46 Kd=34.6uM // 2v85.pdf (12-mer) +2v86 2.05 2007 4.46 Kd=34.6uM // 2v83.pdf (9-mer) +2w2u 2.20 2009 4.46 Kd=35uM // 2w2u.pdf (14-mer) +2zit 3.00 2008 4.46 Kd=35uM // 2zit.pdf (NAD) +3bmn 1.98 2008 4.46 Ki=35uM // 3bmc.pdf (AX3) +3jq8 1.95 2009 4.46 Ki=35uM // 3bmc.pdf (DX3) +3jqa 1.90 2009 4.46 Ki=35uM // 3bmc.pdf (DX4) +3jqf 1.60 2009 4.46 Ki=35uM // 3bmc.pdf (AX2) +3pqz 2.41 2011 4.46 Kd=35uM // 3pqz.pdf (11-mer) +3sgv 1.61 2012 4.46 IC50=35uM // 3sgt.pdf (2BJ) +3tsz 2.50 2011 4.46 Kd=35uM // 3tsz.pdf (12-mer) +4gki 1.88 2012 4.46 Ki=34.4uM // 4ej7.pdf (0JN) +4i8n 2.50 2012 4.46 Ki=35uM // 4i8n.pdf (1CG) +4urn 2.30 2014 4.46 IC50=35uM // 4url.pdf (NOV) +5akg 2.51 2015 4.46 IC50=34.81uM // 5ai0.pdf (6N6) +5c3p 2.10 2015 4.46 Kd=34.4uM // 5c3p.pdf (AKG) +2bj4 2.00 2005 4.47 Kd=34uM // 2bj4.pdf (15-mer) +2f70 2.12 2005 4.47 IC50=33.5uM // 2f70.pdf (UN6) +2r2w 2.01 2007 4.47 Ki=34uM // 2r2w.pdf (4PG) +2v83 2.40 2007 4.47 Kd=33.8uM // 2v83.pdf (9-mer) +3hec 2.50 2009 4.47 Kd=34.0uM // 3hec.pdf (STI) +3hl5 1.80 2009 4.47 Ki=34uM // 3hl5.pdf (9JZ) +3skk 1.70 2011 4.47 Kd=34uM // 3gmz.pdf (4U7) +4cix 2.90 2014 4.47 Ki=34.0uM // 4civ.pdf (W4N) +4cu8 2.50 2014 4.47 Ki=33.9uM // 4cu7.pdf (DGJ) +4lh7 1.90 2013 4.47 IC50=34uM // 4lh6.pdf (1X8) +4mra 2.34 2014 4.47 IC50=33.5uM // 4mra.pdf (QUE) +4owo 1.99 2014 4.47 Ki=34uM // 4n5v.pdf (6F0) +4ym4 3.12 2015 4.47 Kd=33.6uM // 4ym4.pdf (12-mer) +5afn 2.22 2015 4.47 IC50=34uM // 5afh.pdf (OJD) +5dtj 2.71 2015 4.47 Kd=34uM // 5dtj.pdf (5G8) +5eay 1.55 2015 4.47 Kd=34uM // 5ean.pdf (13-mer) +1jaq 2.40 1996 4.48 Ki=33uM // 1jaq.pdf (3-mer) +1qan 2.40 2000 4.48 Ki=33uM // 1qan.pdf (SAH) +1r5v 2.50 2004 4.48 Kd=33uM // 1r5v.pdf (13-mer) +1zkk 1.45 2005 4.48 Kd=33uM // 1zkk.pdf (10-mer) +2jq9 NMR 2007 4.48 Kd=33.4uM // 2jq9.pdf (17-mer) +2ogy 2.30 2007 4.48 Kd=33.2uM // 2e7f.pdf (C2F) +2wwj 2.60 2010 4.48 IC50=33uM // 2wwj.pdf (Y28) +2xln 2.40 2011 4.48 IC50=33uM // 2xln.pdf (EWA) +3bsc 2.65 2008 4.48 IC50=33uM // 3br9.pdf (2PD) +3p17 1.43 2011 4.48 Ki=33.4uM // 3p17.pdf (99P) +3pd4 2.40 2010 4.48 Kd=33.2uM // 3pd2.pdf (A3G) +3s0o 2.00 2012 4.48 IC50=33uM // 3qqk.pdf (50Z) +3t01 1.60 2011 4.48 Ki=33uM // 3t01.pdf (PPF) +3udm 1.94 2012 4.48 IC50=33uM // 3udh.pdf (09A) +3vd7 2.87 2012 4.48 Ki=0.033mM // 3vd4.pdf (GTZ) +4bvb 2.00 2013 4.48 Ki=33.4uM // 4bv2.pdf (OCZ) +4dhl 2.30 2012 4.48 Ki=33uM // 4dhl.pdf (0K7) +4eke 2.60 2012 4.48 Ki=33.4uM // 4ej2.pdf (D1I) +4oks 2.25 2014 4.48 Kd=33uM // 4ojq.pdf (2T9) +4rxc 2.31 2015 4.48 IC50~33uM // 4rxa.pdf (HRX) +1hi4 1.80 2001 4.49 Ki=32uM // 1hi4.pdf (A3P) +1j14 2.40 2002 4.49 Ki=32.2uM // 1j14.pdf (BEN) +1o7o 1.97 2003 4.49 Kd=0.032mM // 1o7o.pdf (UDP) +2prj 2.30 1998 4.49 Ki=32uM // 2prj.pdf (NBG) +3f9y 1.50 2008 4.49 Kd=32uM // 3f9w.pdf (10-mer) +3h26 2.50 2009 4.49 IC50=32.4uM // 3h21.pdf (B56) +3hl8 1.55 2010 4.49 Ki=32uM // 3hl8.pdf (BBP) +3kmy 1.90 2010 4.49 Kd=32uM // 3kmx.pdf (D8Y) +3l2y 2.70 2010 4.49 Kd=32.07uM // 3kqr.pdf (OPE) +3udk 2.51 2012 4.49 IC50=32uM // 3udh.pdf (095) +4ccd 1.97 2013 4.49 Ki=32uM // 4ccc.pdf (2DG) +4cwf 2.00 2014 4.49 Ki=32.4uM // 4cwf.pdf (H05) +4dhq 1.75 2013 4.49 IC50=32uM // 3t0l.pdf (Y06) +4el0 2.40 2012 4.49 Ki=32.4uM // 4ej2.pdf (D1K) +4nmq 1.40 2014 4.49 Kd=32.3uM // 4nmo.pdf (10-mer) +1d6n 2.70 1999 4.50 Ki=31.5uM // 1d6n.pdf (PPO) +2eg8 2.20 2007 4.50 Ki=31.8uM // 2eg7.pdf (FOT) +3n7h 1.60 2011 4.50 Kd=31.3uM // 3n7h.pdf (DE3) +3ro0 1.50 2011 4.50 IC50=31.89uM // 3ro0.pdf (TPT) +3sw8 1.70 2011 4.50 Ki=31.72uM // 3str.pdf (5LI) +4dcx 2.00 2012 4.50 Kd=31.4uM // 4dcx.pdf (L2D) +4j81 1.75 2013 4.50 Kd=31.9uM // 4j73.pdf (5-mer) +1gi7 1.79 2002 4.51 Ki=31uM // 1gi7.pdf (120) +1zkn 2.10 2005 4.51 IC50=31uM // 1zkn.pdf (IBM) +2r1y 1.60 2008 4.51 Kd=31uM // 2r1w.pdf (KDR) +2xct 3.35 2010 4.51 IC50=31uM // 2xcr.pdf (CPF) +2yog 1.50 2013 4.51 Ki=31uM // 2yof.pdf (74X) +2zlf 2.59 2008 4.51 IC50=31uM // 2zlf.pdf (7-mer) +3aas 1.75 2010 4.51 Ki=31uM // 3aas.pdf (GUS) +3puj 3.31 2011 4.51 Kd=31uM // 3puj.pdf (10-mer) +3uug 1.75 2012 4.51 Kd=0.031mM // 3uug.pdf (BDP) +4abb 1.25 2012 4.51 Kd=31uM // 4ab8.pdf (K9S) +4d2w 1.92 2014 4.51 IC50=31uM // 4d2p.pdf (NF5) +4g90 1.90 2012 4.51 Ki=30.8uM // 4g8v.pdf (0G0) +4jfe 2.70 2013 4.51 Kd=31uM // 4jfd.pdf (10-mer) +4jxv 1.76 2014 4.51 Ki=31uM // 4jxs.pdf (1MU) +4ok5 2.15 2014 4.51 IC50=31uM // 4ojq.pdf (2T2) +4z2o 1.17 2015 4.51 Kd=31uM // 4z28.pdf (12-mer) +5auv 1.50 2015 4.51 IC50=31uM // 5aut.pdf (AGI) +1a85 2.00 1999 4.52 IC50=30uM // 1a85.pdf (3-mer) +1ctt 2.20 1995 4.52 Ki=30uM // 1ctt.pdf (DHZ) +1gu1 1.80 2002 4.52 Ki=30uM // 1gu1.pdf (FA1) +1mrn 2.45 2003 4.52 Ki=30uM // 1mrn.pdf (T5A) +1uyf 2.00 2004 4.52 IC50=30uM // 1uyf.pdf (PU1) +1xz8 2.80 2005 4.52 Kd=30uM // 1xz8.pdf (U5P) +1z4n 1.97 2005 4.52 Ki=30uM // 1z4n.pdf (GL1) +1z4o 1.90 2005 4.52 Ki=30uM // 1z4o.pdf (GL1) +2a4m 2.30 2005 4.52 Kd=30uM // 2a4m.pdf (TRP) +2bua 2.56 2006 4.52 IC50=30uM // 2bua.pdf (007) +2gfk 1.90 2007 4.52 IC50=30uM // 2fu7.pdf (VII) +2h1h 2.40 2007 4.52 IC50=30uM // 2h1f.pdf (AFH) +2lyw NMR 2012 4.52 Kd=30.0uM // 2lyw.pdf (13-mer) +2opy 2.80 2007 4.52 Kd=30uM // 2opy.pdf (CO9) +2puy 1.43 2007 4.52 Kd=30uM // 2puy.pdf (10-mer) +2ra6 1.50 2007 4.52 Kd=30uM // 2ra6.pdf (ETY) +2vl8 2.31 2008 4.52 IC50=30uM // 2vl8.pdf (UDP) +2vur 2.20 2009 4.52 IC50=30uM // 2vur.pdf (YX1) +2wl5 1.80 2009 4.52 Kd=30uM // 2wkt.pdf (COA) +2wm0 1.90 2010 4.52 Ki=30uM // 2wk2.pdf (3-mer) +2xf0 2.40 2010 4.52 IC50=30uM // 2xey.pdf (4UB) +3bzf 2.50 2008 4.52 Kd=30uM // 3bze.pdf (9-mer) +3ccb 2.49 2008 4.52 IC50=30uM // 3ccb.pdf (BY2) +3dga 2.70 2009 4.52 IC50=29.9uM // 3dg8.pdf (RJ1) +3fdt 2.00 2009 4.52 Kd=30uM // 2l11.pdf (15-mer) +3g4f 2.65 2009 4.52 IC50=30uM // 3g4f.pdf (FPF) +3gy7 1.55 2010 4.52 Kd=30uM // 3gy2.pdf (BEN) +3ksl 2.05 2009 4.52 IC50=30uM // 3ksl.pdf (SZH) +3lau 2.10 2010 4.52 IC50=30uM // 3lau.pdf (OFI) +3q7j 2.91 2011 4.52 IC50=30uM // 3q7j.pdf (FBO) +3r0w 1.70 2012 4.52 IC50=30.0uM // 3r0w.pdf (RSY) +3r6u 1.61 2011 4.52 Kd=30.5uM // 3r6u.pdf (CHT) +3t0l 1.60 2012 4.52 IC50=30uM // 3t0l.pdf (1CT) +3w5t 2.29 2013 4.52 IC50=30uM // 3w5p.pdf (LHP) +4dcy 2.00 2012 4.52 Kd=30.2uM // 4dcx.pdf (L2M) +4gzw 2.45 2012 4.52 Kd=30.0uM // 4gzp.pdf (SIA) +4igq 2.35 2013 4.52 Kd=30.1uM // 4igo.pdf (3-mer) +4p0a 2.30 2014 4.52 Kd=30.3uM // 4p0a.pdf (10-mer) +4pku 2.40 2014 4.52 IC50=30.0uM // 4pkr.pdf (30P) +4pml 1.87 2014 4.52 IC50>30uM // 4pml.pdf (3AB) +4pnn 1.65 2014 4.52 IC50>30uM // 4pml.pdf (JPZ) +4pns 1.65 2014 4.52 IC50>30uM // 4pml.pdf (32Y) +4pyn 1.20 2014 4.52 IC50~30uM // 4p7k.pdf (SAH) +4pyo 2.10 2014 4.52 IC50~30uM // 4p7k.pdf (SAH) +4trc 2.40 2014 4.52 Kd=30uM // 4trc.pdf (ADE) +3h30 1.56 2009 4.53 Ki=29.2uM // 2rkp.pdf (RFZ) +3l81 1.60 2010 4.53 Kd=29.6uM // 3l81.pdf (7-mer) +3otx 1.55 2011 4.53 IC50=29.4uM // 2xtb.pdf (AP5) +3ued 2.70 2012 4.53 Kd=29.6uM // 3uec.pdf (12-mer) +4x49 2.01 2015 4.53 IC50=29.6uM // 4x47.pdf (G39) +5dms 1.90 2015 4.53 Kd=29.58uM // 5dms.pdf (9-mer) +1amw 1.85 1998 4.54 Kd=29uM // 1amw.pdf (ADP) +1b2h 1.90 1998 4.54 Kd=29uM // 1b2h.pdf (3-mer) +1czq 1.50 1999 4.54 IC50=29uM // 1czq.pdf (17-mer) +1i8h NMR 2001 4.54 Kd=29uM // 1i8h.pdf (13-mer) +1lyx 1.90 2003 4.54 Ki=0.029mM // 1lyx.pdf (PGA) +1lzo 2.80 2003 4.54 Ki=0.029mM // 1lzo.pdf (PGA) +1oko 1.60 2003 4.54 Kd=29uM // 1oko.pdf (GLB) +1szd 1.50 2004 4.54 Kd=29.16uM // 1szd.pdf (APR) +1w80 1.90 2004 4.54 Kd=28.6uM // 1w80.pdf (12-mer) +2frd 3.20 2006 4.54 Kd=29uM // 2fr8.pdf (NAD) +2v96 2.40 2007 4.54 Ki=29uM // 2v96.pdf (CFQ) +2w5i 2.40 2009 4.54 Ki=29uM // 2w5g.pdf (ATP) +2zz1 1.57 2009 4.54 Ki=29uM // 2zz1.pdf (6CN) +2zz2 1.53 2009 4.54 Ki=29uM // 2zz2.pdf (6CN) +3d9p 2.10 2008 4.54 Kd=29uM // 3d9k.pdf (14-mer) +3iub 1.50 2009 4.54 Kd=29uM // 3imc.pdf (FG2) +3wka 2.01 2014 4.54 IC50=29uM // 3wk4.pdf (S0G) +3zn1 3.10 2013 4.54 Ki=29.1uM // 3zms.pdf (6-mer) +4b76 2.14 2012 4.54 Kd=29uM // 4b6e.pdf (PW1) +4bd3 NMR 2012 4.54 Kd=29uM // 4bd3.pdf (11-mer) +4m5h 1.11 2014 4.54 Kd=29uM // 4m5g.pdf (YH2) +4nw2 1.90 2014 4.54 Kd=29uM // 4nw2.pdf (15-mer) +4x3t 2.14 2015 4.54 Kd=28.9uM // 4x3k.pdf (45E) +1czo 1.85 1999 4.55 Kd=28uM // 1czo.pdf (FMN hq) +1h08 1.80 2003 4.55 IC50=28uM // 1h08.pdf (2-mer) +1rrw 2.21 2004 4.55 IC50=28uM // 1rrw.pdf (9MG) +1utc 2.30 2004 4.55 Kd=28uM // 1utc.pdf (9-mer) +2aof 1.32 2006 4.55 Kd=28.2uM // 2aof.pdf (11-mer) +2qn2 2.70 2008 4.55 IC50=28uM // 2qn1.pdf (OMA) +2w92 1.65 2009 4.55 Kd=28uM // 2w92.pdf (NGT) +2xag 3.10 2010 4.55 Ki=28uM // 2xaf.pdf (TCF) +3adt 2.70 2010 4.55 Kd=28.0uM // 3ads.pdf (HID) +3aqa 2.30 2011 4.55 Kd=28uM // 3aqa.pdf (BYH) +3as0 2.00 2011 4.55 Kd=28uM // 3arp.pdf (SAU) +3b2q 2.10 2008 4.55 Kd=28uM // 3b2q.pdf (ATP) +3djv 1.60 2009 4.55 Ki=27.9uM // 3djo.pdf (C3P) +3mt8 2.00 2011 4.55 IC50=28.3uM // 3mqf.pdf (17T) +3oq5 2.50 2010 4.55 Kd=28uM // 3oq5.pdf (10-mer) +3p8p 2.50 2010 4.55 Kd=28uM // 3p8e.pdf (LN6) +3ppq 1.91 2011 4.55 Kd=28uM // 3ppo.pdf (CHT) +3rr4 1.68 2012 4.55 Ki=28.05uM // 3gev.pdf (HRD) +3suv 1.60 2012 4.55 Ki=28uM // 3sur.pdf (NOK) +3vby 2.27 2012 4.55 IC50=28uM // 3vbq.pdf (0FR) +3zmt 3.10 2013 4.55 Ki=28.4uM // 3zms.pdf (6-mer) +4hkp 1.75 2012 4.55 IC50=28.3uM // 4hib.pdf (16B) +4igk 1.75 2013 4.55 Kd=28.2uM // 4ifi.pdf (7-mer) +4leg 2.60 2014 4.55 Ki=28uM // 4leg.pdf (1XF) +4mx5 1.52 2014 4.55 IC50=28uM // 4mx1.pdf (5MX) +4myd 1.37 2014 4.55 Kd=28uM // 4myd.pdf (164) +4oz3 1.70 2014 4.55 IC50=28uM // 4oya.pdf (1Z8) +2cgv 2.60 2006 4.56 IC50=27.3uM // 2cgv.pdf (3B3) +3uw9 2.30 2012 4.56 Kd=27.4uM // 3mb3.pdf (11-mer) +3ztc 2.65 2012 4.56 Kd=27.7uM // 3ztc.pdf (TR0) +4j73 1.44 2013 4.56 Kd=27.7uM // 4j73.pdf (7-mer) +4x3k 1.45 2015 4.56 Kd=27.7uM // 4x3k.pdf (7-mer) +1i41 3.20 2001 4.57 Ki=27uM // 1i41.pdf (HEN) +1uj0 1.70 2003 4.57 Kd=27uM // 1uj0.pdf (11-mer) +1w2g 2.10 2005 4.57 Ki=27uM // 1w2g.pdf (THM) +2uzj 1.55 2009 4.57 Kd=27uM // 2uzj.pdf (E64) +2uzo 2.30 2007 4.57 IC50=27uM // 2uzb.pdf (C62) +2y2h 1.96 2011 4.57 IC50=27uM // 2y2g.pdf (ZA2) +2y2n 2.07 2011 4.57 IC50=27uM // 2y2g.pdf (E07) +3n8n 2.50 2011 4.57 Ki=27uM // 3n59.pdf (N88) +3p4w 3.20 2011 4.57 IC50=27uM // 3p4w.pdf (DSF) +3soq 1.90 2011 4.57 IC50=27uM // 3sob.pdf (9-mer) +3sym 2.40 2012 4.57 Ki=27.1uM // 3sym.pdf (GP0) +3wb5 2.50 2013 4.57 Kd=26.8uM // 3wb4.pdf (0B4) +4ciy 2.10 2014 4.57 Ki=27.0uM // 4civ.pdf (NDY) +4dhr 1.40 2013 4.57 IC50=27uM // 3t0l.pdf (Y04) +4erk 2.20 1999 4.57 IC50=27uM // 4erk.pdf (OLO) +4fp1 1.68 2013 4.57 Ki=0.027mM // 4fp1.pdf (BFM) +4gvd 1.85 2013 4.57 Kd=26.9uM // 4gvc.pdf (8-mer) +4i11 1.89 2013 4.57 IC50=27.2uM // 4hzt.pdf (1CH) +4or4 2.21 2015 4.57 Kd=26.8uM // 4or4.pdf (M7G) +4yrd 2.44 2015 4.57 Kd=27uM // 4yrd.pdf (3IT) +5a3h 1.82 1999 4.57 Kd=26.7uM // 5a3h.pdf (FFC) +2k46 NMR 2008 4.58 Kd=26.3uM // 2k46.pdf (NGR) +3nc4 2.07 2011 4.58 IC50=26.6uM // 3mqf.pdf (26O) +3vvz 2.51 2013 4.58 Kd=26.4uM // 3vvy.pdf (RHQ) +4bi7 1.60 2013 4.58 Kd=26.4uM // 4bi6.pdf (PGA) +4qbm 1.65 2014 4.58 Kd=26.08uM // 4q6f.pdf (9-mer) +1bma 1.80 1995 4.59 Ki=26uM // 1bma.pdf (4-mer) +1d04 1.85 1999 4.59 Kd=26uM // 1d04.pdf (FMN hq) +1fj4 2.35 2000 4.59 Kd=26uM // 1fj4.pdf (TLM) +1iew 2.55 2001 4.59 Ki=25.50uM // 1iew.pdf (2FG) +1kak 2.50 2002 4.59 IC50=26uM // 1kak.pdf (FNP) +1l2s 1.94 2002 4.59 Ki=26uM // 1l2s.pdf (STC) +1vcj 2.40 2004 4.59 IC50=26uM // 1vcj.pdf (IBA) +2c69 2.10 2005 4.59 IC50=26uM // 2c69.pdf (CT8) +2ihj 2.00 2007 4.59 Ki=25.7uM // 2ihj.pdf (CSF) +2jiw 1.95 2007 4.59 Ki=26uM // 2jiw.pdf (BEU) +2x6f 3.30 2010 4.59 IC50=25.713uM // 2x6f.pdf (3MA) +2x6y 1.35 2011 4.59 Kd=26uM // 2x6w.pdf (4-mer) +2y2i 1.78 2011 4.59 IC50=26uM // 2y2g.pdf (ZA3) +2ybs 2.32 2011 4.59 IC50=26uM // 2ybk.pdf (S2G) +3f3t 2.50 2009 4.59 Kd=26uM // 3f3t.pdf (1AU) +3h2o 2.70 2009 4.59 IC50=25.9uM // 3h21.pdf (B63) +3hp9 1.60 2010 4.59 Ki=26uM // 3hl8.pdf (CF1) +3iqh 1.90 2009 4.59 Kd=25.8uM // 3iqg.pdf (5-mer) +3msk 2.00 2010 4.59 IC50=26uM // 3msj.pdf (EV4) +3mt9 2.05 2011 4.59 IC50=25.7uM // 3mqf.pdf (18O) +3ob2 2.10 2010 4.59 Kd=25.8uM // 3ob1.pdf (12-mer) +3ujc 1.19 2011 4.59 Kd=26uM // 3uj6.pdf (PC) +3wq6 1.80 2014 4.59 Ki=26uM // 3wq5.pdf (ZPA) +4c6u 2.40 2013 4.59 Kd=25.6uM // 4c6u.pdf (TLG) +4c6v 2.70 2013 4.59 Kd=25.6uM // 4c6u.pdf (TLG) +4dcv 2.60 2012 4.59 Kd=25.7uM // 4dcs.pdf (GCP) +4g8y 1.80 2012 4.59 Ki=25.8uM // 4g8v.pdf (0FT) +4j74 1.20 2013 4.59 Kd=26uM // 4j74.pdf (I18) +4nrp 1.80 2014 4.59 IC50=25.85uM // 4nrp.pdf (OGA) +4xbo 2.60 2015 4.59 Kd=26uM // 4xbo.pdf (SAH) +4xua 1.75 2015 4.59 IC50=26uM // 4xua.pdf (43C) +4zun 1.40 2015 4.59 IC50=26uM // 4zum.pdf (SS9) +1f7b 1.80 2000 4.60 Ki=0.025mM // 1f7b.pdf (NAV) +1pa9 2.00 2003 4.60 Ki=25uM // 1pa9.pdf (CSN) +1q9d 2.35 2003 4.60 Kd=25uM // 1q9d.pdf (OI1) +1tx7 1.75 2005 4.60 Ki=25uM // 1tx7.pdf (4CM) +1u33 1.95 2004 4.60 Ki=25uM // 1u33.pdf (LM2) +1upf 2.30 1999 4.60 Ki=25uM // 1upf.pdf (URF) +2fsv 2.30 2006 4.60 Kd=25uM // 2fr8.pdf (NAD) +2gg8 1.80 2006 4.60 IC50=25uM // 2gg0.pdf (U15) +2hpa 2.90 1998 4.60 Ki=25uM // 2hpa.pdf (PT3) +2jaj 2.00 2007 4.60 IC50=25uM // 2jaj.pdf (D20) +2kbr NMR 2009 4.60 Kd=25.4uM // 2kbr.pdf (18-mer) +2ohq 2.10 2007 4.60 IC50=25uM // 2ohp.pdf (7IP) +2pyy 2.10 2008 4.60 Kd=25uM // 2pyy.pdf (GLU) +2q80 2.70 2007 4.60 Ki=25uM // 2q80.pdf (GRG) +2r1w 1.70 2008 4.60 Kd=25uM // 2r1w.pdf (KDB) +2v54 2.40 2008 4.60 Ki=25uM // 2v54.pdf (TDP) +2v87 1.80 2007 4.60 Kd=25.1uM // 2v85.pdf (13-mer) +2vb8 1.52 2007 4.60 Kd=25uM // 2vb8.pdf (TLM) +2vba 1.36 2007 4.60 Kd=25uM // 2vb8.pdf (P4T) +2w6q 2.05 2009 4.60 IC50=25.4uM // 2w6m.pdf (OA5) +2wlz 1.82 2010 4.60 Ki=25uM // 2wk2.pdf (2-mer) +2x0y 2.25 2010 4.60 Ki=25uM // 2x0y.pdf (X0T) +2yof 1.82 2013 4.60 Ki=25uM // 2yof.pdf (74W) +3cpb 2.70 2008 4.60 IC50=25uM // 3cp9.pdf (C92) +3d7k 2.49 2008 4.60 Kd=25uM // 3d7k.pdf (D7K) +3iqg 1.90 2009 4.60 Kd=24.9uM // 3iqg.pdf (5-mer) +3k0h 2.70 2010 4.60 Ki=25uM // 3k05.pdf (5-mer) +3lkj 2.50 2011 4.60 IC50=25uM // 3lkj.pdf (LKJ) +3t2c 1.30 2011 4.60 Kd=25uM // 3t2c.pdf (13P) +3vhk 2.49 2012 4.60 Ki=25uM // 3vhk.pdf (BPK) +4bc5 1.98 2012 4.60 Ki=25uM // 4bc2.pdf (5FX) +4dfb 1.95 2012 4.60 Ki=25uM // 3r81.pdf (KAN) +4dfu 1.98 2012 4.60 Ki=25.1uM // 4dfu.pdf (QUE) +4jal 2.00 2013 4.60 Kd=25uM // 4jal.pdf (SAH) +4p58 2.06 2014 4.60 Ki=25uM // 4p58.pdf (2F6) +4prd 1.75 2014 4.60 Kd=25.4uM // 4pr5.pdf (11-mer) +4prh 2.50 2014 4.60 Kd=25.4uM // 4pr5.pdf (11-mer) +4v1c 2.95 2014 4.60 Kd=25.1uM // 4v1c.pdf (7-mer) +4z2p 1.60 2015 4.60 Kd=25uM // 4z28.pdf (12-mer) +2bo4 1.95 2005 4.61 Ki=24.6uM // 2bo4.pdf (FLC) +2xs8 2.50 2010 4.61 Kd=24.5uM // 2xs8.pdf (18-mer) +2yga 2.37 2011 4.61 Kd=24.5uM // 2yga.pdf (GDM) +3lgs 2.20 2010 4.61 Kd=24.8uM // 3lgs.pdf (SAH) +4a9c 2.10 2012 4.61 IC50=24.8uM // 4a9c.pdf (B5F) +4io4 1.94 2013 4.61 Kd=24.5uM // 4io2.pdf (SER) +4ocq 1.88 2014 4.61 Kd=24.7uM // 4ock.pdf (A2G) +13gs 1.90 1999 4.62 Ki=24uM // 13gs.pdf (SAS) +1f4f 2.00 2000 4.62 Ki=24uM // 1f4f.pdf (TP3) +1joc 2.20 2001 4.62 Kd=24uM // 1joc.pdf (ITP) +1l0a 2.90 2002 4.62 Kd=23.9uM // 1kzz.pdf (18-mer) +1mn9 2.90 2003 4.62 Kd=24uM // 1mn9.pdf (RTP) +1ofz 1.50 2003 4.62 Kd=24.1uM // 1ofz.pdf (FUL) +1sm3 1.95 1999 4.62 Kd=24uM // 1sm3.pdf (13-mer) +1t5a 2.80 2005 4.62 Ki=24uM // 1t5a.pdf (OXL) +2a25 2.20 2005 4.62 Kd=24uM // 2a25.pdf (13-mer) +2a5c 2.50 2006 4.62 Kd=24uM // 2a5c.pdf (8DA) +2f6t 1.70 2005 4.62 Ki=24uM // 2f6t.pdf (1C2) +2k00 NMR 2008 4.62 Kd=24uM // 2k00.pdf (15-mer) +2rol NMR 2009 4.62 Kd=24uM // 2rol.pdf (12-mer) +2xm2 1.95 2011 4.62 Ki=24uM // 2xm1.pdf (LOG) +2ybk 2.40 2011 4.62 IC50=24uM // 2ybk.pdf (2HG) +2ybp 2.02 2011 4.62 IC50=24uM // 2ybk.pdf (2HG) +3ewu 1.60 2009 4.62 IC50=24uM // 3ewu.pdf (UEP) +3exo 2.10 2009 4.62 IC50=24uM // 3exo.pdf (5MS) +3f5k 1.80 2009 4.62 Ki=0.024mM // 3aht.pdf (CE5) +3l0k 1.34 2010 4.62 IC50=24uM // 3ex0.pdf (6AU) +3p50 3.30 2011 4.62 IC50=24uM // 3p50.pdf (PFL) +3tcy 1.55 2012 4.62 Kd=24uM // 3tcy.pdf (PHE) +3tk2 1.35 2012 4.62 Kd=24uM // 3tcy.pdf (PHE) +3u90 1.90 2012 4.62 Kd=24uM // 3u90.pdf (SDS) +3umq 2.20 2012 4.62 Kd=24.1uM // 3t2v.pdf (BUA) +4abf 1.30 2012 4.62 Kd=24uM // 4ab8.pdf (513) +4ad3 2.00 2012 4.62 Kd=24uM // 4acz.pdf (GLC-DMJ) +4e35 1.40 2012 4.62 Ki=24uM // 4e34.pdf (10-mer) +4hej 2.00 2012 4.62 IC50=24000nM // 4gsy.pdf (14D) +4os7 2.00 2014 4.62 Ki=24uM // 4os1.pdf (15-mer) +4pid 1.59 2014 4.62 IC50=24uM // 4pid.pdf (2UQ) +4ynl 2.10 2015 4.62 Kd=24uM // 4ynl.pdf (6-mer) +2rqu NMR 2010 4.63 Kd=23.6uM // 2rqu.pdf (19-mer) +3mtb 1.95 2011 4.63 IC50=23.2uM // 3mqf.pdf (23V) +3uj9 1.24 2011 4.63 Kd=23.4uM // 3uj6.pdf (PC) +3v43 1.47 2012 4.63 Kd=23.3uM // 3v43.pdf (18-mer) +4c1f 2.01 2014 4.63 IC50=23.3uM // 4c1c.pdf (X8Z) +4cfv 2.00 2014 4.63 IC50=23.6uM // 4cfm.pdf (75X) +4hzm 1.45 2013 4.63 Ki=23.2uM // 4hzm.pdf (1BW) +4k6v 1.50 2014 4.63 IC50=23.4uM // 4k6t.pdf (1P4-18D) +4os5 2.26 2014 4.63 Ki=23.7uM // 4os1.pdf (15-mer) +1c85 2.72 2000 4.64 Ki=23uM // 1c85.pdf (OBA) +2brh 2.10 2005 4.64 IC50=22.9uM // 2brh.pdf (DFW) +2xaf 3.25 2010 4.64 Ki=23uM // 2xaf.pdf (TCF) +2yhd 2.20 2011 4.64 Ki=23.0uM // 2yhd.pdf (AV6) +2z3h 1.50 2007 4.64 Ki=23uM // 1wn6.pdf (BLO) +3c72 2.30 2008 4.64 IC50=22.7uM // 3c72.pdf (CX1) +3rqg 2.50 2011 4.64 Kd=23uM // 3rqe.pdf (13-mer) +3wbl 2.00 2013 4.64 IC50=23uM // 3wbl.pdf (PDY) +4hbv 1.63 2012 4.64 IC50=23uM // 4e96.pdf (15E) +4myh 3.38 2014 4.64 Kd=23uM // 4myh.pdf (GSH) +4psb 1.42 2014 4.64 Kd=23uM // 4psb.pdf (GA3) +5e4w 2.80 2015 4.64 Kd=23uM // 5e4w.pdf (9-mer) +2w12 1.46 2009 4.65 IC50=22.2uM // 2w12.pdf (WR2) +2w87 1.60 2009 4.65 Kd=22.2uM // 2vzq.pdf (GCU) +3qtv 1.63 2012 4.65 Ki=22.5uM // 3p17.pdf (06P) +4i1r 2.70 2013 4.65 Kd=22.6uM // 4i1r.pdf (LZU) +4j78 1.48 2013 4.65 Kd=22.5uM // 4j73.pdf (5-mer) +4pkw 1.75 2014 4.65 IC50=22.5uM // 4pkr.pdf (GM6) +4q93 2.10 2014 4.65 Ki=22.3uM // 4q93.pdf (STL) +4w9c 2.20 2014 4.65 Kd=22.2uM // 4w9c.pdf (3JG) +1bzj 2.25 1999 4.66 Ki=22uM // 1bzj.pdf (PIC) +1h01 1.79 2003 4.66 IC50=22uM // 1h01.pdf (FAL) +1h4w 1.70 2002 4.66 Ki=22uM // 1h4w.pdf (BEN) +1m1b 2.25 2002 4.66 Ki=22uM // 1m1b.pdf (SPV) +1t49 1.90 2004 4.66 IC50=22uM // 1t49.pdf (892) +2aoj 1.60 2006 4.66 Kd=22.1uM // 2aof.pdf (10-mer) +2ca8 2.49 2006 4.66 Kd=22uM // 2ca8.pdf (GSW) +2ha2 2.05 2006 4.66 Kd=22uM // 2h9y.pdf (SCK) +2l3r NMR 2011 4.66 Kd=22uM // 2l3r.pdf (11-mer) +2nyr 2.06 2006 4.66 IC50=22uM // 2nyr.pdf (SVR) +2xg5 2.00 2010 4.66 IC50=22uM // 2xg4.pdf (EC2) +3ddf 1.20 2008 4.66 Ki=22uM // 3ddf.pdf (GB6) +3egk 2.20 2008 4.66 Ki=22uM // 3egk.pdf (M18) +3h1z 1.83 2009 4.66 Kd=22uM // 3h1z.pdf (15-mer) +3mss 1.95 2010 4.66 Kd=22uM // 3ms9.pdf (MS7) +3pkn 1.80 2011 4.66 Kd=22uM // 3pkn.pdf (14-mer) +3rme 1.80 2011 4.66 IC50=22uM // 3rm4.pdf (RME) +3sz1 2.30 2012 4.66 IC50=21.8uM // 3sz1.pdf (LU2) +4b84 2.60 2013 4.66 IC50=22uM // 4b7z.pdf (Z5K) +4hso 2.10 2013 4.66 Kd=22uM // 4hsn.pdf (TYR) +4o42 1.87 2014 4.66 Kd=22uM // 4nw2.pdf (15-mer) +4tt2 2.50 2014 4.66 Kd=22uM // 4tt2.pdf (6-mer) +4yih 1.82 2015 4.66 Ki=21.7uM // 4yih.pdf (2O2) +4z90 3.00 2015 4.66 IC50=21.9uM // 4z90.pdf (4LE) +1f47 1.95 2001 4.67 Kd=21.6uM // 1f47.pdf (17-mer) +2h23 2.45 2006 4.67 Kd=21.2uM // 2h23.pdf (SAH) +2w6m 2.00 2009 4.67 IC50=21.5uM // 2w6m.pdf (OA1) +3oob 1.89 2011 4.67 Kd=21.6uM // 3oob.pdf (KDH) +3ud9 2.34 2012 4.67 Kd=21.2uM // 3ud7.pdf (SGN-IDY) +3vw0 2.60 2013 4.67 Kd=21.2uM // 3vvy.pdf (DEQ) +3vw1 2.21 2013 4.67 Kd=21.2uM // 3vvy.pdf (CVI) +4e5g 2.65 2012 4.67 IC50=21.3uM // 4e5f.pdf (XI7) +4gkh 1.86 2012 4.67 Ki=21.5uM // 4ej7.pdf (0J9) +4nku 1.94 2013 4.67 Kd=21.3uM // 4nkt.pdf (2-mer) +4xum 2.40 2015 4.67 IC50=21.3uM // 4xta.pdf (IMN) +1c5p 1.43 2000 4.68 Ki=21uM // 1c5p.pdf (BAM) +1nyy 1.90 2003 4.68 Ki=21uM // 1nyy.pdf (105) +1ol1 2.90 2003 4.68 IC50=21uM // 1ol1.pdf (6-mer) +1wn6 1.80 2005 4.68 Ki=21uM // 1wn6.pdf (BST) +1xge 1.90 2005 4.68 Kd=20.8uM // 1xge.pdf (DOR) +2nsl 2.00 2007 4.68 Kd=20.9uM // 2nsh.pdf (C2R) +2uy4 1.75 2007 4.68 Ki=21uM // 2uy3.pdf (AZM) +2ypo 2.00 2013 4.68 Kd=21uM // 2ypo.pdf (PHE) +3g35 1.41 2009 4.68 Ki=0.021mM // 3g2y.pdf (F13) +3gl6 1.90 2009 4.68 Kd=20.7uM // 2kgi.pdf (9-mer) +3qs4 2.63 2011 4.68 Kd=21.0uM // 3qs4.pdf (TRP) +3rv6 2.04 2012 4.68 Ki=21uM // 3rv6.pdf (RVA/VAE) +3uef 2.45 2012 4.68 Kd=21.0uM // 3uec.pdf (12-mer) +4l58 1.48 2013 4.68 Kd=21uM // 4l58.pdf (12-mer) +4lar 2.38 2013 4.68 Kd=20.7uM // 4lar.pdf (1WE) +4o75 1.55 2014 4.68 IC50=21uM // 4o70.pdf (2RC) +4ymg 1.90 2015 4.68 Kd=21uM // 4ymg.pdf (SAM) +5a5q 1.97 2015 4.68 Kd=21uM // 5a5n.pdf (6XC) +5aoj 1.47 2015 4.68 Kd=21uM // 5ab9.pdf (Y0V) +5auu 1.70 2015 4.68 IC50=21uM // 5aut.pdf (LU2) +2rio 2.40 2008 4.69 Kd=20.4uM // 2rio.pdf (ADP) +3ujd 1.50 2011 4.69 Kd=20.2uM // 3uj6.pdf (PC) +4agp 1.50 2012 4.69 Kd=20.6uM // 4agl.pdf (P51) +4j84 1.47 2013 4.69 Kd=20.4uM // 4j73.pdf (5-mer) +4mgd 1.90 2014 4.69 Kd=20.19uM // 4mg5.pdf (27N) +4tpw 1.50 2014 4.69 Kd=20.5uM // 4tpw.pdf (33R) +4z89 2.64 2015 4.69 Kd=20.2uM // 4z88.pdf (17-mer) +1agw 2.40 1998 4.70 IC50=20uM // 1agw.pdf (SU2) +1c5n 1.50 2000 4.70 Ki=20uM // 1c5n.pdf (ESI) +1c86 2.30 2000 4.70 Ki=20uM // 1c86.pdf (OPA) +1fo2 2.38 2001 4.70 IC50=20uM // 1fo2.pdf (DMJ) +1gpy 2.40 1993 4.70 Kd=20uM // 1gpy.pdf (G6P) +1h60 1.60 2001 4.70 Kd=20uM // 1h60.pdf (STR) +1om2 NMR 2000 4.70 Kd=20uM // 1om2.pdf (11-mer) +1v41 2.85 2004 4.70 Ki=20uM // 1v41.pdf (AZG) +1xos 2.28 2004 4.70 IC50=20uM // 1xos.pdf (VIA) +2c4w 1.55 2006 4.70 Ki=20uM // 2c4w.pdf (GAJ) +2cex 2.20 2006 4.70 Kd=20uM // 2cex.pdf (DAN) +2dw7 2.50 2006 4.70 Ki=20uM // 2dw7.pdf (SRT) +2fu8 1.80 2007 4.70 Ki=20uM // 2fu7.pdf (MCO) +2h9t 2.40 2007 4.70 IC50=20uM // 2h9t.pdf (SVR) +2i2c 1.85 2007 4.70 Ki=0.02mM // 2i2b.pdf (DTA) +2j9n 1.50 2007 4.70 Kd=20uM // 2j9n.pdf (BEN) +2jc0 2.20 2007 4.70 IC50=20uM // 2jc0.pdf (699) +2k62 NMR 2008 4.70 Kd=20uM // 2k62.pdf (ITL) +2mwo NMR 2014 4.70 Kd=20uM // 2mwo.pdf (15-mer) +2qfo 1.68 2008 4.70 Kd=20uM // 2qf6.pdf (A13) +2r3h 1.50 2008 4.70 IC50=20uM // 2r3f.pdf (SCE) +2xp6 1.90 2011 4.70 IC50=20uM // 2xp3.pdf (4G2) +2y2p 1.62 2011 4.70 IC50=20uM // 2y2g.pdf (Z10) +2y54 3.65 2011 4.70 Kd=20uM // 2y54.pdf (V63) +2ybt 2.22 2011 4.70 IC50=20uM // 2ybt.pdf (DW0) +3dg8 2.58 2009 4.70 IC50=20uM // 3dg8.pdf (RJ6) +3h21 2.32 2009 4.70 IC50=19.8uM // 3h21.pdf (B52) +3ij1 2.10 2009 4.70 Kd=20uM // 3iiw.pdf (11-mer) +3k5i 2.00 2009 4.70 Kd=20uM // 3k5h.pdf (AIR) +3kiv 1.80 1999 4.70 Kd=20uM // 3kiv.pdf (ACA) +3kr0 2.60 2010 4.70 Kd=20uM // 3kpj.pdf (172) +3lm1 2.10 2010 4.70 Kd=20uM // 3lly.pdf (LEC) +3nkk 1.12 2010 4.70 Kd=20uM // 3nk8.pdf (JLZ) +3p2k 2.70 2010 4.70 Kd=20uM // 3p2e.pdf (SAM) +3pab 2.20 2011 4.70 Kd=20uM // 3p9l.pdf (8-mer) +3suw 1.90 2012 4.70 Ki=20uM // 3sur.pdf (GC2) +3tg5 2.30 2011 4.70 Kd=20uM // 3tg4.pdf (11-mer) +3uij 2.71 2012 4.70 Kd=19.8uM // 3uig.pdf (15-mer) +3uqf 2.27 2012 4.70 Ki>20uM // 3sx9.pdf (BK5) +3uxm 1.95 2012 4.70 IC50=20uM // 3uwk.pdf (0DN) +4fic 2.50 2013 4.70 IC50=20uM // 4fic.pdf (0UL) +4huo 1.52 2012 4.70 IC50=20uM // 4huo.pdf (RS8) +4j7d 1.25 2013 4.70 Kd=20uM // 4j7d.pdf (I31) +4j93 1.74 2013 4.70 Kd=20uM // 4j93.pdf (1JR) +4luz 1.90 2013 4.70 Kd=20uM // 4luo.pdf (1XT) +4lzr 1.85 2014 4.70 Kd=20uM // 4lys.pdf (LOC) +4o7b 1.50 2014 4.70 IC50=20uM // 4o70.pdf (2RJ) +4uiz 1.19 2015 4.70 IC50=19.95uM // 4uit.pdf (N1D) +4uy1 2.20 2014 4.70 IC50=20uM // 4uy1.pdf (TJM) +6gch 2.10 1990 4.70 Ki=20uM // 6gch.pdf (APF) +1v2t 1.90 2004 4.71 Ki=19.56uM // 1v2t.pdf (ANH) +2ig0 1.70 2007 4.71 Kd=19.7uM // 2ig0.pdf (10-mer) +2qrh 1.83 2008 4.71 Ki=19.6uM // 2qrg.pdf (M08) +3fnm 1.70 2009 4.71 Ki=19.7uM // 3fnm.pdf (AVN) +3gwu 2.14 2009 4.71 IC50=19.7uM // 3gwu.pdf (SRE) +3h23 2.20 2009 4.71 IC50=19.3uM // 3h21.pdf (B54) +3ny3 1.60 2010 4.71 Kd=19.3uM // 3ny3.pdf (4-mer) +3qs5 2.60 2011 4.71 Kd=19.6uM // 3qs4.pdf (TRP) +4cu1 1.89 2014 4.71 Kd=19.4uM // 4cu1.pdf (71S) +4gvc 1.54 2013 4.71 Kd=19.3uM // 4gvc.pdf (8-mer) +4ljh 1.45 2013 4.71 Kd=19.4uM // 4ljh.pdf (GAL-MHD) +184l 1.80 1995 4.72 Kd=19uM // 184l.pdf (I4B) +1h7a 2.75 2002 4.72 Kd=19uM // 1h7a.pdf (DTP) +1qxz 1.68 2004 4.72 IC50=19uM // 1qxz.pdf (M3C) +1urc 2.60 2003 4.72 IC50=19.2uM // 1urc.pdf (6-mer) +1vso 1.85 2007 4.72 Ki=18.98uM // 1vso.pdf (AT1) +2o1c 1.80 2007 4.72 Ki=19uM // 2o1c.pdf (PPV) +3b9g 1.40 2008 4.72 Ki=19uM // 3b9g.pdf (IMH) +3cpj 2.35 2008 4.72 Kd=18.9uM // 3cph.pdf (GDI) +3d9k 2.20 2008 4.72 Kd=19uM // 3d9k.pdf (14-mer) +3ebo 1.90 2009 4.72 Ki=19.01uM // 3ebo.pdf (57D) +3f6g 2.00 2009 4.72 Ki=19uM // 3f6g.pdf (ILE) +3f6h 2.70 2009 4.72 Ki=19uM // 3f6g.pdf (ILE) +3f9w 1.60 2008 4.72 Kd=19uM // 3f9w.pdf (10-mer) +3oka 2.20 2010 4.72 Kd=19uM // 3oka.pdf (GDD) +3okp 2.00 2010 4.72 Kd=19uM // 3oka.pdf (GDD) +3omg 1.85 2010 4.72 Kd=19uM // 3omc.pdf (8-mer) +3r6c 1.83 2012 4.72 Ki=19uM // 3qqs.pdf (17N) +4d1a 3.40 2014 4.72 Kd=19uM // 4d1a.pdf (I5H) +4jxw 2.30 2014 4.72 Ki=19uM // 4jxs.pdf (1MW) +4m5l 1.09 2014 4.72 Kd=18.9uM // 4m5g.pdf (YH4) +4nan 1.80 2014 4.72 IC50=19uM // 4nak.pdf (2JM) +4o70 1.55 2014 4.72 IC50=19uM // 4o70.pdf (1QK) +4o7a 1.34 2014 4.72 IC50=19uM // 4o70.pdf (2RF) +4oyi 1.70 2014 4.72 IC50=19uM // 4oya.pdf (1VK) +1m51 2.25 2003 4.73 IC50=18.8uM // 1m51.pdf (TSX) +1v2o 1.62 2004 4.73 Ki=18.45uM // 1v2o.pdf (ANH) +1v2p 1.92 2004 4.73 Ki=18.45uM // 1v2p.pdf (ANH) +3vp4 2.45 2012 4.73 IC50=18.6uM // 3voz.pdf (BP9) +4ayu 1.50 2013 4.73 Kd=18.6uM // 4avt.pdf (N8P) +4e5j 2.35 2012 4.73 Ki=18.7uM // 4e5f.pdf (581) +5a3o 1.60 2015 4.73 Kd=18.5uM // 5a3o.pdf (DH6-MMA) +1br8 2.90 1998 4.74 Kd=18uM // 1br8.pdf (12-mer) +1bty 1.50 1995 4.74 Ki=18.4uM // 1bty.pdf (BEN) +1ce5 1.90 1999 4.74 Ki=18.4uM // 1ce5.pdf (BEN) +1qaq 2.80 2000 4.74 Ki=18uM // 1qaq.pdf (SFG) +1ru1 1.40 2004 4.74 Kd=18uM // 1ru1.pdf (HHP) +1w4p 1.69 2005 4.74 Ki=18uM // 1w4p.pdf (UM3) +2e2p 2.00 2007 4.74 Ki=18uM // 2e2p.pdf (ADP) +2ov4 2.50 2007 4.74 Kd=18uM // 2ov4.pdf (AQP) +2uxu 2.30 2007 4.74 Kd=18uM // 2uxh.pdf (NAR) +2vd4 1.90 2008 4.74 IC50=18uM // 2vd4.pdf (P21) +2w68 2.50 2008 4.74 Kd=18uM // 2w68.pdf (SIA) +2wa4 2.50 2010 4.74 IC50=18uM // 2w0x.pdf (069) +2wyi 2.60 2010 4.74 Ki=18uM // 2wyi.pdf (SWA) +2xg3 1.20 2010 4.74 Kd=18.2uM // 2xg3.pdf (3-mer) +2xzg 1.70 2011 4.74 IC50=18uM // 2xzg.pdf (VH1) +3dnt 1.66 2009 4.74 Kd=18uM // 3dnt.pdf (ATP) +3erk 2.10 1999 4.74 IC50=18uM // 3erk.pdf (SB4) +3f3u 2.50 2009 4.74 Kd=18uM // 3f3t.pdf (1AW) +3g3d 1.70 2009 4.74 Ki=18.2uM // 3g3d.pdf (5FU) +3gxt 2.70 2009 4.74 Ki=18uM // 3gxt.pdf (NOJ) +3hg1 3.00 2009 4.74 Kd=18uM // 3hg1.pdf (276-mer) +3jqg 1.90 2009 4.74 Ki=18uM // 3bmc.pdf (AX6) +3kfn 1.77 2010 4.74 IC50=18uM // 3kfn.pdf (3TL) +3lcv 2.00 2010 4.74 Kd=18uM // 3lcu.pdf (SAM) +3llm 2.80 2010 4.74 Kd=18uM // 3llm.pdf (ADP) +3puk 3.05 2011 4.74 Kd=18uM // 3puj.pdf (10-mer) +3qs8 2.00 2012 4.74 Ki=18uM // 3qqs.pdf (17D) +3rl7 2.30 2011 4.74 Kd=18.2uM // 3rl7.pdf (11-mer) +3ud7 2.80 2012 4.74 Kd=18.1uM // 3ud7.pdf (GNS-IDY) +3zmz 3.00 2013 4.74 Ki=18uM // 3zms.pdf (6-mer) +4cfm 2.85 2014 4.74 IC50=18.2uM // 4cfm.pdf (4QE) +4ih6 2.20 2013 4.74 Kd=18uM // 4ih5.pdf (1EP) +4jfi 1.05 2013 4.74 Ki=18.1uM // 4jfi.pdf (1KT) +4jxs 1.90 2014 4.74 Ki=18uM // 4jxs.pdf (18U) +4kyk 2.00 2013 4.74 Ki=18uM // 4kyh.pdf (IMN) +4m5m 1.12 2014 4.74 Kd=18uM // 4m5g.pdf (DX4) +4o71 1.36 2014 4.74 IC50=18uM // 4o70.pdf (CPB) +4w55 1.64 2015 4.74 Kd=18uM // 4w52.pdf (3H0) +3g2j 2.14 2010 4.75 Ki=17.9uM // 3g2j.pdf (9GP) +3nim 2.00 2010 4.75 Kd=17.7uM // 3nih.pdf (4-mer) +3vw2 2.34 2013 4.75 Kd=17.9uM // 3vvy.pdf (BER) +4ds1 1.85 2012 4.75 Kd=17.9uM // 4ds1.pdf (11-mer) +4mnx 1.85 2014 4.75 Ki=17.73uM // 4mnv.pdf (14-mer) +1q8t 2.00 2003 4.76 Kd=17.5uM // 1q8t.pdf (Y27) +2cgw 2.20 2006 4.76 IC50=17.3uM // 2cgw.pdf (3C3) +3acw 1.63 2010 4.76 Ki=17.5uM // 3acw.pdf (651) +3atl 1.74 2011 4.76 IC50=17.2uM // 3atl.pdf (BEN) +3hdk 1.80 2010 4.76 Kd=17.5uM // 3fsm.pdf (2NC) +3o5n 1.83 2011 4.76 Ki=17.2uM // 3o5n.pdf (BR0) +3rxe 1.70 2011 4.76 IC50=17.2uM // 3rxe.pdf (BEN) +3twv 2.30 2011 4.76 Kd=17.2uM // 3twr.pdf (16-mer) +4au7 2.07 2013 4.76 Kd=17.2uM // 4au7.pdf (SAH) +4cjn 1.95 2015 4.76 Kd=17.54uM // 4cjn.pdf (QNZ) +4oef 1.80 2014 4.76 Kd=17.5uM // 4oee.pdf (SGN-IDY) +4p7e 2.40 2014 4.76 IC50=17.5uM // 4p7e.pdf (2HB) +4uub 2.90 2014 4.76 Ki=17.2uM // 4utn.pdf (9-mer) +4wop 2.39 2015 4.76 Kd=17.2uM // 4wop.pdf (CTP) +4z8a 1.76 2015 4.76 Kd=17.3uM // 4z88.pdf (17-mer) +1h62 1.90 2001 4.77 Kd=17uM // 1h62.pdf (ANB) +1l5r 2.10 2002 4.77 Kd=17uM // 1l5r.pdf (RBF) +1pxi 1.95 2003 4.77 IC50=17uM // 1pxi.pdf (CK1) +1rti 3.00 1996 4.77 IC50=17uM // 1rti.pdf (HEF) +1str 1.80 1996 4.77 Kd=17uM // 1str.pdf (8-mer) +1uyk 2.00 2004 4.77 IC50=17.1uM // 1uyk.pdf (PUX) +2afw 1.56 2005 4.77 Ki=17uM // 2afw.pdf (AHN) +2b2v 2.65 2005 4.77 Kd=17uM // 2b2v.pdf (16-mer) +2b4l 2.00 2006 4.77 Kd=17uM // 2b4l.pdf (BET) +2chw 2.60 2006 4.77 IC50=17uM // 2chw.pdf (039) +2dua 2.00 2006 4.77 Ki=17uM // 2dua.pdf (OXL) +2f0z 2.80 2006 4.77 Ki=0.017mM // 2f0z.pdf (ZMR) +2qn1 2.40 2008 4.77 IC50=17uM // 2qn1.pdf (OAS) +2x4o 2.30 2010 4.77 IC50=17uM // 2x4n.pdf (9-mer) +2x4r 2.30 2010 4.77 IC50=17uM // 2x4n.pdf (9-mer) +2xk4 2.10 2010 4.77 IC50=16.9uM // 2xk3.pdf (OL2) +2y1n 2.00 2012 4.77 Kd=17uM // 2y1n.pdf (12-mer) +3abt 3.20 2010 4.77 Ki=17uM // 3abt.pdf (2PF) +3cyy 2.40 2008 4.77 Kd=16.8uM // 3cyy.pdf (9-mer) +3d50 1.79 2008 4.77 Ki=17uM // 3d4y.pdf (OEV) +3iqu 1.05 2010 4.77 Kd=17.0uM // 3iqj.pdf (6-mer) +3mkf 1.33 2010 4.77 Ki=17uM // 3mke.pdf (CZ7) +3rm9 2.10 2011 4.77 Kd=17uM // 3rm4.pdf (613) +3rqe 2.80 2011 4.77 Kd=17uM // 3rqe.pdf (14-mer) +3s1h 1.75 2012 4.77 IC50=17uM // 3qqk.pdf (56Z) +3t3i 2.65 2012 4.77 Ki=17.00uM // 3t3d.pdf (GPW) +3tiy 1.84 2012 4.77 IC50=17uM // 3ti1.pdf (TIY) +3vbx 2.03 2012 4.77 IC50=17uM // 3vbq.pdf (0FO) +3vv8 2.50 2012 4.77 IC50=17.1uM // 3vv6.pdf (B02) +4j09 1.90 2014 4.77 Kd=17uM // 4j09.pdf (6-mer) +4kax 1.85 2013 4.77 Kd=17uM // 4kax.pdf (GTP) +4kox 1.80 2013 4.77 Kd=16.9uM // 4klv.pdf (CLS) +4uoh 2.01 2014 4.77 Kd=17uM // 4uog.pdf (ADP) +5ccl 1.50 2015 4.77 IC50=17uM // 5ccl.pdf (4ZW) +5cwa 2.10 2015 4.77 IC50=17uM // 5cwa.pdf (0GA) +6prc 2.30 1999 4.77 IC50=17uM // 5prc.pdf (CEB) +2rr4 NMR 2010 4.78 Kd=16.7uM // 2rr4.pdf (10-mer) +4ad6 1.85 2013 4.78 Kd=16.7uM // 4ad6.pdf (GSY) +1eed 2.00 1994 4.79 Ki=16.2uM // 1eed.pdf (4-mer) +1oss 1.93 2003 4.79 Ki=16.4uM // 1oss.pdf (BEN) +2nsj 2.31 2007 4.79 Kd=16.3uM // 2nsh.pdf (C2R) +3eb1 2.40 2009 4.79 Ki=16.3uM // 3eax.pdf (LZQ) +3g2k 2.00 2010 4.79 Ki=16.1uM // 3g2k.pdf (SKY) +4as9 2.71 2013 4.79 Kd=16.3uM // 4as9.pdf (4QS) +4j8b 1.88 2013 4.79 Kd=16.1uM // 4j73.pdf (6-mer) +4k78 1.80 2014 4.79 Ki=16.2uM // 4joe.pdf (10-mer) +1azg NMR 1998 4.80 Kd=16uM // 1a0n.pdf (14-mer) +1bju 1.80 1998 4.80 Ki=16uM // 1bju.pdf (GP6) +1ghz 1.39 2002 4.80 Ki=16uM // 1ghz.pdf (120) +1qxy 1.04 2004 4.80 IC50=16uM // 1qxy.pdf (M2C) +1tsv 2.90 1996 4.80 Kd=16.0uM // 1tsv.pdf (UMP) +1ybg 2.60 2005 4.80 Ki=16uM // 1ybg.pdf (TAV) +2ly0 NMR 2013 4.80 IC50=16uM // 2ly0.pdf (A2Y) +2nta 2.10 2007 4.80 Ki=16uM // 2nt7.pdf (521) +2r1x 1.60 2008 4.80 Kd=16uM // 2r1w.pdf (KDD) +2vwv 1.90 2008 4.80 IC50=16uM // 2vwu.pdf (7X3) +2y2j 2.06 2011 4.80 IC50=16uM // 2y2g.pdf (ZA4) +3bpc 1.85 2009 4.80 Kd=16uM // 3bpc.pdf (KDA) +3dnd 2.26 2009 4.80 Ki=16uM // 3dnd.pdf (LL2) +3iiy 2.65 2009 4.80 Kd=16uM // 3iiw.pdf (11-mer) +3iu7 1.40 2010 4.80 IC50=16uM // 3iu7.pdf (FCD) +3kce 1.90 2009 4.80 IC50=16uM // 3kab.pdf (4BY) +3mlb 1.80 2010 4.80 IC50=16uM // 3mlb.pdf (LJZ) +3o2m 2.70 2011 4.80 Kd=16uM // 3o2m.pdf (46A) +3stj 2.60 2011 4.80 Kd=16uM // 3stj.pdf (7-mer) +4aq6 1.98 2013 4.80 Kd=15.8uM // 3zds.pdf (OMD) +4bde 2.55 2013 4.80 IC50=15.9uM // 4bda.pdf (CWS) +4de7 3.00 2012 4.80 Kd=16uM // 4de7.pdf (UDP) +4dhs 1.74 2013 4.80 IC50=16uM // 3t0l.pdf (Y03) +4dkt 2.98 2012 4.80 Ki=16uM // 4dkt.pdf (5-mer) +4llp 1.75 2014 4.80 Ki=16uM // 4lkq.pdf (4ZE) +4lzs 2.20 2014 4.80 Kd=16uM // 4lys.pdf (L46) +4mk1 1.85 2013 4.80 IC50=16uM // 4ln7.pdf (27Y) +4pb2 2.30 2014 4.80 Kd=16uM // 4pb1.pdf (5UD) +5c6v 3.10 2015 4.80 IC50=16.0uM // 5c6v.pdf (11-mer) +1b4d 2.00 1998 4.81 Ki=15.6uM // 1b4d.pdf (CRA) +1p5e 2.22 2003 4.81 IC50=15.6uM // 1p5e.pdf (TBS) +2cgx 2.20 2006 4.81 IC50=15.6uM // 2cgx.pdf (3D3) +4ago 1.45 2012 4.81 Kd=15.5uM // 4agl.pdf (P74) +4yzn 1.55 2015 4.81 IC50=15.4uM // 4yzm.pdf (4K5) +5cqj 2.15 2015 4.81 IC50=15.4uM // 5cqj.pdf (53Q) +1aid 2.20 1997 4.82 Ki=15uM // 1aid.pdf (THK) +1dud 2.30 1996 4.82 Ki=15uM // 1dud.pdf (DUD) +1f8e 1.40 2001 4.82 Ki=15uM // 1f8e.pdf (49A) +1njt 2.50 2003 4.82 IC50=15uM // 1njt.pdf (6-mer) +1uy9 2.00 2004 4.82 IC50=15.3uM // 1uy9.pdf (PU6) +1v1j 2.20 2005 4.82 Ki=15uM // 1v1j.pdf (FA3) +1xff 1.80 2004 4.82 Ki=15uM // 1xff.pdf (GLU) +1y3p 2.00 2005 4.82 Kd=15uM // 1y3p.pdf (4-mer) +1ya4 3.20 2005 4.82 Ki=15.2uM // 1ya4.pdf (CTX) +2a0t NMR 2005 4.82 Kd=15uM // 2a0t.pdf (10-mer) +2gl0 2.25 2006 4.82 Kd=15uM // 2gl0.pdf (ADN) +2gzl 2.50 2006 4.82 Kd=15uM // 2gzl.pdf (2AA) +2hb9 1.75 2007 4.82 IC50=15uM // 2fu7.pdf (L13) +2hr6 1.84 2007 4.82 Kd=15uM // 2hr6.pdf (DUD) +2ilp 1.90 2007 4.82 IC50=15uM // 2ilp.pdf (GB5) +2jal 1.90 2007 4.82 Ki=15uM // 2jal.pdf (YLL) +2l0i NMR 2010 4.82 Kd=15uM // 2l0i.pdf (14-mer) +2l11 NMR 2010 4.82 Kd=15uM // 2l11.pdf (15-mer) +2ms4 NMR 2015 4.82 Kd=15uM // 2ms4.pdf (9-mer) +2pwg 2.20 2007 4.82 Ki=15uM // 2pwd.pdf (CTS) +2xp8 2.10 2011 4.82 IC50=15uM // 2xp3.pdf (4FY) +2xqq 1.31 2011 4.82 Kd=15.2uM // 2xqq.pdf (7-mer) +2ypi 2.50 1991 4.82 Ki=15uM // 2ypi.pdf (PGA) +3ehw 1.80 2008 4.82 IC50=15.2uM // 3ehw.pdf (DUP) +3fbr 3.50 2009 4.82 Kd=15uM // 3dnt.pdf (9-mer) +3ft5 1.90 2009 4.82 IC50=15uM // 3ft5.pdf (MO8) +3h0v 2.24 2009 4.82 IC50=15uM // 3h0v.pdf (M2T) +3kmx 1.70 2010 4.82 Kd=15uM // 3kmx.pdf (G00) +3kqy 2.20 2010 4.82 Kd=15uM // 3kpj.pdf (ES0) +3lxo 1.55 2010 4.82 Kd=15uM // 3lxo.pdf (T3P) +3m1j 1.80 2011 4.82 IC50=15uM // 3m1j.pdf (IMD) +3qqk 1.86 2012 4.82 IC50=15uM // 3qqk.pdf (X02) +3r88 1.73 2012 4.82 Ki=15uM // 3qqs.pdf (14F) +3unk 2.10 2012 4.82 IC50=15uM // 3unj.pdf (0BY) +3vd4 2.00 2012 4.82 Ki=0.015mM // 3vd4.pdf (IPT) +3wk5 2.77 2014 4.82 IC50=15uM // 3wk4.pdf (S0C) +4ciw 2.20 2014 4.82 Ki=15.0uM // 4civ.pdf (XH2) +4dht 1.80 2013 4.82 IC50=15uM // 3t0l.pdf (0KG) +4e5f 2.39 2012 4.82 IC50=15.0uM // 4e5f.pdf (0N7) +4e6c 2.39 2012 4.82 Kd=15uM // 4e6a.pdf (0O8) +4fys 2.01 2012 4.82 Kd=15uM // 4fyr.pdf (6-mer) +4hup 1.70 2012 4.82 IC50=15uM // 4huo.pdf (19M) +4ie5 1.95 2013 4.82 IC50=15uM // 4idz.pdf (MD6) +4ih3 2.49 2014 4.82 Ki=15.2uM // 4ih3.pdf (PDC) +4io6 1.60 2013 4.82 Kd=15.1uM // 4io2.pdf (MET) +4kwf 2.31 2014 4.82 Ki=15uM // 4kwf.pdf (3AK) +4pkr 2.20 2014 4.82 IC50=15.2uM // 4pkr.pdf (2ZL) +4pks 2.30 2014 4.82 IC50=15.2uM // 4pkr.pdf (30H) +4rlu 2.20 2015 4.82 Kd=15.2uM // 4rlj.pdf (HCC) +3a1s 1.50 2009 4.83 Kd=14.8uM // 3a1s.pdf (GDP) +3a1t 1.80 2009 4.83 Kd=14.8uM // 3a1s.pdf (GDP) +3cf9 2.60 2008 4.83 Ki=14.9uM // 3cf8.pdf (AGI) +3ds0 1.60 2008 4.83 Kd=14.9uM // 3ds0.pdf (12-mer) +4k6y 1.48 2014 4.83 Ki=14.8uM // 4joe.pdf (10-mer) +4nmo 1.40 2014 4.83 Kd=14.9uM // 4nmo.pdf (10-mer) +4pkt 2.40 2014 4.83 IC50=14.9uM // 4pkr.pdf (30O) +5efa 1.90 2015 4.83 Kd=14.7uM // 5efa.pdf (MGT) +1ftk 1.60 2000 4.84 IC50=14.5uM // 1ftk.pdf (KAI) +1nhw 2.35 2003 4.84 Ki=14.3uM // 1nhg.pdf (TCC) +1uyh 2.20 2004 4.84 IC50=14.3uM // 1uyh.pdf (PU0) +3r0y 1.65 2012 4.84 Kd=14.53uM // 3r0w.pdf (RSZ) +3vvy 1.63 2013 4.84 Kd=14.6uM // 3vvy.pdf (ET) +4aif 2.01 2013 4.84 Kd=14.4uM // 4aif.pdf (7-mer) +4ckj 1.65 2014 4.84 Kd=14.3uM // 4cki.pdf (ADN) +4kif 2.50 2014 4.84 Kd=14.6uM // 4kib.pdf (PPY) +4l7n 1.80 2014 4.84 IC50=14.4uM // 4l6z.pdf (1VB) +4m5j 1.70 2014 4.84 Kd=14.5uM // 4m5g.pdf (YH5) +4njd 2.50 2014 4.84 IC50=14.47uM // 4njd.pdf (NJD) +4uof 2.10 2014 4.84 Kd=14.6uM // 4uof.pdf (DAT) +5d1r 2.00 2015 4.84 Kd=14.4uM // 5d1r.pdf (56S) +5e1b 1.65 2015 4.84 Kd=14.3uM // 5e1b.pdf (6-mer) +186l 1.80 1995 4.85 Kd=14uM // 186l.pdf (N4B) +1bux 2.80 1999 4.85 Kd=14uM // 1bux.pdf (PPS) +1c83 1.80 2000 4.85 Ki=14uM // 1c83.pdf (OAI) +1ecv 1.95 2000 4.85 Ki=14uM // 1ecv.pdf (878) +1jws 2.60 2003 4.85 Kd=14uM // 1jwm.pdf (13-mer) +1n51 2.30 2003 4.85 Ki=14uM // 1n51.pdf (ATN) +1o2p 1.47 2003 4.85 Ki=14uM // 1o2p.pdf (972) +1qji 2.14 2000 4.85 Ki=14uM // 1qji.pdf (PKF) +1tkc 2.70 1994 4.85 Kd=14uM // 1tkc.pdf (M6T) +1uu7 1.90 2004 4.85 IC50=14uM // 1uu7.pdf (BI2) +1vkj 2.50 2004 4.85 Kd=14uM // 1vkj.pdf (A3P) +1xgi 1.96 2005 4.85 Ki=14uM // 1xgi.pdf (NST) +1ymx 1.70 2005 4.85 IC50=14.0uM // 1ymx.pdf (CFX) +2j4k 2.20 2007 4.85 Kd=14uM // 2j4k.pdf (U5P) +2j87 3.10 2006 4.85 IC50=14uM // 2j87.pdf (TTP) +2ow7 1.77 2008 4.85 IC50=0.014mM // 2ow6.pdf (NK2) +2p8o 1.50 2007 4.85 Ki=14uM // 2p8o.pdf (BVA) +2qwd 2.00 1998 4.85 Ki=14uM // 2qwd.pdf (4AM) +2r9x 1.90 2008 4.85 Ki=14uM // 2pu2.pdf (WH6) +2w4x 2.42 2009 4.85 Kd=14uM // 2w4x.pdf (STZ) +2ww2 1.90 2009 4.85 Ki=14uM // 2wvz.pdf (SWA) +3cj2 1.75 2008 4.85 Kd=14uM // 3ciz.pdf (SX3) +3f70 2.10 2009 4.85 Kd=14uM // 3f70.pdf (MLZ) +3h52 2.80 2009 4.85 Kd=14uM // 3h52.pdf (19-mer) +3ik1 2.25 2010 4.85 Ki=14uM // 3ik1.pdf (20C) +3k05 1.33 2010 4.85 Ki=14uM // 3k05.pdf (5-mer) +3kpw 2.40 2010 4.85 Kd=14uM // 3kpj.pdf (1SQ) +3kqa 2.25 2010 4.85 IC50=14uM // 3kqa.pdf (TR9) +3ohi 2.30 2011 4.85 Ki=14uM // 3ohi.pdf (HDX) +3qnd 2.40 2011 4.85 Kd=14uM // 3qnd.pdf (SIA) +3ru1 2.30 2011 4.85 Kd=14.2uM // 3rsv.pdf (3RU) +3rv7 2.50 2012 4.85 Ki=14uM // 3rv6.pdf (RVB) +3wp1 2.80 2014 4.85 Kd=14.1uM // 3wp0.pdf (17-mer) +3zyf 1.94 2011 4.85 Kd=14.1uM // 3zyb.pdf (147) +4fyh 2.44 2013 4.85 Ki~14uM // 4fyh.pdf (TR5) +4hpi 1.19 2013 4.85 Kd=14.2uM // 4hp0.pdf (3-mer) +4iic 1.90 2013 4.85 Ki=14uM // 4iic.pdf (IFM) +4ikn 1.85 2013 4.85 Kd=14uM // 4ikn.pdf (6-mer) +4j7e 1.63 2013 4.85 Kd=14uM // 4j7e.pdf (I29) +4lq9 2.04 2014 4.85 IC50=14uM // 4lq3.pdf (21D) +4nmt 1.40 2014 4.85 Kd=14.1uM // 4nmo.pdf (10-mer) +4ok6 2.40 2014 4.85 IC50=14uM // 4ojq.pdf (2T7) +4ovh 2.25 2014 4.85 Kd=14uM // 4ovf.pdf (2VE) +4q87 1.55 2015 4.85 Ki=14uM // 4q7p.pdf (4FH) +4w57 1.68 2015 4.85 Kd=14uM // 4w52.pdf (N4B) +4wmx 2.00 2015 4.85 Kd=14.1uM // 4wmr.pdf (3R7) +5abf 2.10 2015 4.85 Ki=14uM // 5abe.pdf (XRJ) +5efc 1.90 2015 4.85 Kd=14.1uM // 5efa.pdf (GTP) +6gpb 2.86 1992 4.85 Ki=14uM // 6gpb.pdf (H2P) +2brb 2.10 2005 4.86 Ki=13.7uM // 2brb.pdf (PFQ) +3g2i 2.00 2010 4.86 Ki=13.7uM // 3g2i.pdf (RUG) +5djr 2.40 2015 4.86 IC50=13.9uM // 5dgn.pdf (5BK) +1zd5 2.60 2006 4.87 IC50=13.4uM // 1zd5.pdf (NC7) +2cgu 2.50 2006 4.87 IC50=13.4uM // 2cgu.pdf (3A3) +3hfv 2.60 2009 4.87 Ki=13.6uM // 3hfv.pdf (MTY) +3iw8 2.00 2009 4.87 Kd=13.4uM // 3iw5.pdf (HIZ) +3kjf 2.00 2010 4.87 Ki=13.4uM // 3kjf.pdf (B92) +3l3z 2.00 2010 4.87 IC50=13.6uM // 3l3x.pdf (12-mer) +4i2z 2.90 2013 4.87 Kd=13.5uM // 4i2w.pdf (10-mer) +4ipj 2.15 2013 4.87 Kd=13.5uM // 4ipi.pdf (LMR) +4os4 2.00 2014 4.87 Ki=13.6uM // 4os1.pdf (15-mer) +4q0k 1.34 2014 4.87 Kd=13.4uM // 4psb.pdf (GA3) +4rlw 2.20 2015 4.87 Kd=13.4uM // 4rlj.pdf (BUN) +4rra 1.70 2015 4.87 Kd=13.4uM // 4rr6.pdf (A3T) +4y3b 1.80 2015 4.87 Kd=13.4uM // 4y32.pdf (7-mer) +2clx 1.80 2006 4.88 Ki=13.3uM // 2clx.pdf (F18) +2ylo 2.50 2011 4.88 IC50=13.1uM // 2ylo.pdf (YLO) +3exh 2.44 2008 4.88 Kd=13.1uM // 3exe.pdf (TPP) +3ij0 2.45 2009 4.88 Kd=13.2uM // 3iiw.pdf (11-mer) +3lp4 1.90 2010 4.88 Kd=13.1uM // 3lp4.pdf (LYS) +3pjt 2.52 2011 4.88 Kd=13.1uM // 3pjt.pdf (C2E) +3pju 2.50 2011 4.88 Kd=13.1uM // 3pjt.pdf (C2E) +4l7o 2.00 2014 4.88 IC50=13.2uM // 4l6z.pdf (1VD) +5alt 2.15 2015 4.88 IC50=13.1uM // 5ai0.pdf (9XZ) +1h0w 2.10 2003 4.89 IC50=13uM // 1h0w.pdf (207) +1h61 1.40 2001 4.89 Kd=13uM // 1h61.pdf (PDN) +1h79 2.90 2002 4.89 Kd=13uM // 1h79.pdf (TTP) +1ilq NMR 1998 4.89 Ki=13uM // 1ilp.pdf (19-mer) +1p1q 2.00 2003 4.89 Kd=12.8uM // 1p1q.pdf (AMQ) +1pxj 2.30 2003 4.89 IC50=13uM // 1pxj.pdf (CK2) +1z6f 1.60 2005 4.89 Ki=13uM // 1z6f.pdf (BO9) +2aoc 1.30 2006 4.89 Ki=13.0uM // 2aoc.pdf (9-mer) +2j77 2.10 2006 4.89 Kd=12.9uM // 2j77.pdf (NOJ) +2lsk NMR 2012 4.89 Kd=13uM // 2lsk.pdf (16-mer) +2vo5 2.30 2008 4.89 Ki=13uM // 2vjx.pdf (VBZ) +3cx9 2.80 2009 4.89 Kd=12.9uM // 3cx9.pdf (LPX) +3d4z 1.39 2008 4.89 Ki=13uM // 3d4y.pdf (GIM) +3hfz 2.90 2009 4.89 Ki=13uM // 3hfv.pdf (MTY) +3juk 2.30 2010 4.89 Kd=12.9uM // 3juk.pdf (UPG) +3m8u 1.85 2010 4.89 Kd=12.9uM // 3m8u.pdf (GDS) +3nij 2.10 2010 4.89 Kd=12.9uM // 3nih.pdf (4-mer) +3njq 2.00 2011 4.89 Kd=13uM // 3njq.pdf (NJQ) +3qs6 2.80 2011 4.89 Kd=12.8uM // 3qs4.pdf (TRP) +4cd1 2.00 2014 4.89 Ki=12.8uM // 4cd1.pdf (8E9) +4f14 1.20 2012 4.89 Kd=12.93uM // 4f14.pdf (13-mer) +4l9i 2.32 2014 4.89 Kd=13uM // 4l9i.pdf (8PR) +4o0j 2.05 2014 4.89 IC50=13uM // 4o0j.pdf (LF8) +4o7f 1.80 2014 4.89 IC50=13uM // 4o70.pdf (2RQ) +4pgh 2.80 2014 4.89 Kd=13uM // 4pgh.pdf (SAM) +4pnu 1.90 2014 4.89 Kd=13uM // 4ovf.pdf (2VD) +4qh8 1.90 2014 4.89 Kd=12.8uM // 4qh7.pdf (13-mer) +4wj7 2.75 2014 4.89 Kd=13uM // 4wj7.pdf (13-mer) +5prc 2.35 1999 4.89 IC50=13uM // 5prc.pdf (ATZ) +3cf8 2.40 2008 4.90 Ki=12.7uM // 3cf8.pdf (QUE) +3k3j 2.00 2009 4.90 IC50>12.5uM // 3k3i.pdf (F4C) +3oui 1.70 2010 4.90 IC50=12.6uM // 3oui.pdf (42Z) +4a9i 2.25 2012 4.90 IC50=12.6uM // 4a9e.pdf (P9I) +4lil 2.60 2013 4.90 Kd=12.5uM // 4lik.pdf (UTP) +1km3 1.50 2002 4.91 Ki=12.4uM // 1km3.pdf (UP6) +1n0t 2.10 2003 4.91 IC50=12.2uM // 1n0t.pdf (AT1) +3ibc 2.75 2009 4.91 Ki=12.4uM // 3ibc.pdf (5-mer) +3juq 1.75 2009 4.91 Kd=12.4uM // 3jum.pdf (AJD&AKD) +3lpt 2.00 2010 4.91 IC50=12.2uM // 3lpt.pdf (723) +3nin 2.10 2010 4.91 Kd=12.4uM // 3nih.pdf (5-mer) +3rdv 1.75 2011 4.91 Kd=12.3uM // 3rdv.pdf (8-mer) +3t3d 2.50 2012 4.91 Ki=12.39uM // 3t3d.pdf (CJB) +3te5 2.50 2011 4.91 Kd=12.3uM // 3t4n.pdf (NAI) +4apo 1.90 2013 4.91 Kd=12.3uM // 4aif.pdf (6-mer) +4c0r 1.55 2013 4.91 Kd=12.2uM // 4c0r.pdf (GDS) +1bzc 2.35 1999 4.92 Ki=12uM // 1bzc.pdf (TPI) +1e1v 1.95 2001 4.92 Ki=12uM // 1e1v.pdf (CMG) +1ff1 NMR 2000 4.92 Kd=12uM // 1f8h.pdf (11-mer) +1h1p 2.10 2002 4.92 Ki=12uM // 1h1p.pdf (CMG) +1h4n 2.00 1997 4.92 Ki=12uM // 1h4n.pdf (TRS) +1jqy 2.14 2002 4.92 Ki=12uM // 1jqy.pdf (A32) +1nlt 2.70 2004 4.92 Kd=12uM // 1nlt.pdf (7-mer) +1y2f 2.00 2005 4.92 Kd=12uM // 1y2f.pdf (WAI) +2a58 2.80 2005 4.92 Kd=12.0uM // 2a58.pdf (RBF) +2c93 2.20 2006 4.92 IC50=12uM // 2c93.pdf (C4M) +2ggb 2.13 2006 4.92 IC50=12uM // 2gg0.pdf (U17) +2haw 1.75 2006 4.92 Kd=12uM // 2haw.pdf (2PN) +2w70 1.77 2009 4.92 IC50=12.0uM // 2w6m.pdf (L22) +3azb 2.60 2012 4.92 IC50=12uM // 3az8.pdf (KM1) +3chd 2.00 2008 4.92 IC50=12uM // 3ch9.pdf (3-mer) +3dgq 1.60 2009 4.92 IC50=12.0uM // 3dd3.pdf (EAA) +3eax 1.90 2009 4.92 Ki=12uM // 3eax.pdf (LZP) +3i6c 1.30 2010 4.92 Ki=12uM // 3i6c.pdf (GIA) +3k15 2.80 2010 4.92 Ki=12uM // 3k05.pdf (5-mer) +3ntp 1.76 2012 4.92 IC50=12uM // 3ntp.pdf (RZD) +3rv8 2.29 2012 4.92 Ki=12uM // 3rv6.pdf (RVC/VCE) +3rv9 2.14 2012 4.92 Ki=12uM // 3rv6.pdf (RVD) +3s00 1.80 2012 4.92 IC50=12uM // 3qqk.pdf (Z60) +3szb 1.51 2011 4.92 IC50=12uM // 3sz9.pdf (I1E) +3ukr 2.48 2013 4.92 IC50=12uM // 3ukr.pdf (CKH) +3vdc 2.55 2012 4.92 Ki=0.012mM // 3vd4.pdf (IPT) +4b81 2.80 2013 4.92 IC50=12uM // 4b7z.pdf (ZN4) +4c73 1.80 2013 4.92 Kd=12.1uM // 4c6u.pdf (TLH) +4g55 1.69 2012 4.92 IC50=12uM // 2xzg.pdf (VH2) +4j47 1.35 2013 4.92 Ki=12.02uM // 4j44.pdf (4-mer) +4n8d 1.65 2014 4.92 IC50=11.9uM // 4n8d.pdf (2KS) +4re9 2.91 2015 4.92 IC50=12.1uM // 4ifh.pdf (3M9) +4zlo 2.50 2015 4.92 IC50=12uM // 4zji.pdf (4PV) +2wib 2.56 2010 4.93 Kd=11.8uM // 2wib.pdf (GDP) +2y7k 1.95 2011 4.93 Kd=11.80uM // 2y7k.pdf (SAL) +3iqj 1.15 2010 4.93 Kd=11.7uM // 3iqj.pdf (10-mer) +3uxk 2.20 2012 4.93 Ki=11.7uM // 3uxk.pdf (BHO) +3zmj 2.30 2013 4.93 IC50=11.71uM // 3zmh.pdf (L61) +4bdc 3.00 2013 4.93 IC50=11.7uM // 4bda.pdf (ODH) +4cxy 2.65 2014 4.93 IC50=11.8uM // 4cxy.pdf (DGR) +4ido 2.09 2013 4.93 Kd=11.63uM // 4idn.pdf (GDP) +4lc7 1.70 2013 4.93 IC50=11.8uM // 4lc7.pdf (1WP) +1e2k 1.70 2000 4.94 Ki=11.4uM // 1e2k.pdf (TMC) +1r2b 2.20 2003 4.94 Kd=11.4uM // 1r2b.pdf (17-mer) +2gss 1.90 1997 4.94 Ki=11.5uM // 2gss.pdf (EAA) +2vd0 2.20 2008 4.94 IC50=11.6uM // 2vcq.pdf (D27) +2vo4 1.75 2008 4.94 Kd=11.6uM // 2vo4.pdf (4NM) +2vpe 1.70 2008 4.94 Kd=11.4uM // 2vp7.pdf (9-mer) +3dow 2.30 2009 4.94 Kd=11.5uM // 3dow.pdf (12-mer) +4dmw 2.50 2012 4.94 Kd=11.4uM // 4dmw.pdf (UDP) +4lbp 1.87 2013 4.94 Kd=11.4uM // 4lbp.pdf (1WG) +4mnv 1.80 2014 4.94 Ki=11.56uM // 4mnv.pdf (14-mer) +4nms 1.70 2014 4.94 Kd=11.4uM // 4nmo.pdf (10-mer) +4p4s 3.30 2014 4.94 Kd=11.5uM // 4p4s.pdf (GCP) +4qht 2.56 2014 4.94 Kd=11.5uM // 4qht.pdf (ANP) +4ts1 2.50 1989 4.94 Kd=11.6uM // 4ts1.pdf (TYR) +1jn4 1.80 2003 4.95 Ki=11.3uM // 1jn4.pdf (139) +2gh6 2.20 2007 4.95 IC50=11.19uM // 2gh6.pdf (CF3) +2x95 1.96 2010 4.95 Ki=11.3uM // 2x8y.pdf (X95) +2z50 2.01 2008 4.95 IC50=11.22uM // 2z4v.pdf (028) +3bpr 2.80 2008 4.95 IC50=11.3uM // 2p0c.pdf (OLP) +3mxr 1.30 2010 4.95 Ki=11.3uM // 3mke.pdf (CZ8) +3vp3 2.70 2012 4.95 IC50=11.1uM // 3voz.pdf (BP8) +4bup 2.17 2013 4.95 Kd=11.2uM // 4au7.pdf (SAM) +4cft 1.79 2014 4.95 Ki=11.16uM // 4cft.pdf (M48) +4civ 2.90 2014 4.95 Ki=11.2uM // 4civ.pdf (48P) +4f1q 2.80 2012 4.95 Kd=11.2uM // 4f0e.pdf (0RZ) +4nmv 1.40 2014 4.95 Kd=11.1uM // 4nmo.pdf (10-mer) +1ao0 2.80 1997 4.96 Kd=11.0uM // 1ao0.pdf (ADP) +1cea 2.06 1996 4.96 Kd=11uM // 1cea.pdf (ACA) +1dar 2.40 1996 4.96 Kd=11uM // 1dar.pdf (GDP) +1elr 1.90 2000 4.96 Kd=11uM // 1elr.pdf (6-mer) +1gj5 1.73 2002 4.96 Ki=11uM // 1gj5.pdf (130) +1nlp NMR 1997 4.96 Kd=11uM // 1nlp.pdf (10-mer) +1o5g 1.75 2004 4.96 Ki=11uM // 1o5g.pdf (CR9) +1pg2 1.75 2004 4.96 Kd=11uM // 1pg2.pdf (MET) +1pwq 3.52 2004 4.96 Ki=11uM // 1pwq.pdf (SD2) +1t3t 1.90 2004 4.96 Ki=11uM // 1t3t.pdf (ADP) +1tsy 2.20 1996 4.96 Kd=11.0uM // 1tsy.pdf (UMP) +1uz8 1.80 2004 4.96 Kd=11uM // 1uz8.pdf (3-mer) +2c6i 1.80 2005 4.96 IC50=11uM // 2c6i.pdf (DT1) +2pks 2.50 2008 4.96 IC50=11uM // 2pks.pdf (G44) +2vjx 1.85 2008 4.96 Ki=11uM // 2vjx.pdf (IFL) +2w67 2.25 2009 4.96 Ki=11uM // 2w66.pdf (F34) +2xsb 2.11 2011 4.96 IC50=11uM // 2xsb.pdf (GDL) +2yoh 1.60 2013 4.96 Ki=11uM // 2yof.pdf (WMJ) +3bxg 1.80 2008 4.96 Kd=10.98uM // 2okg.pdf (BG6) +3d67 3.40 2008 4.96 Ki=11uM // 3d67.pdf (GEM) +3hxf 1.90 2009 4.96 IC50=11uM // 3hxb.pdf (BD9) +3lbj 1.50 2010 4.96 Ki=11uM // 3lbj.pdf (WW8) +3m5a 1.75 2010 4.96 Kd=11uM // 3m53.pdf (11-mer) +3mmr 2.14 2010 4.96 Kd=11uM // 3mmr.pdf (ABH) +3n2e 2.53 2011 4.96 Kd=11uM // 3muf.pdf (OSA) +3n87 2.40 2011 4.96 Ki=11uM // 3n59.pdf (N87) +3udr 1.95 2012 4.96 IC50=11uM // 3udh.pdf (09F) +3unj 1.90 2012 4.96 IC50=11uM // 3unj.pdf (0BX) +3veh 2.00 2012 4.96 Ki=11uM // 3rv6.pdf (0GA) +3zsq 1.70 2012 4.96 Kd=10.9uM // 3zcm.pdf (O4N) +4c16 1.93 2014 4.96 Kd=11.04uM // 4c16.pdf (GAL-FUC-Q6Z-4WC) +4j04 2.00 2013 4.96 IC50=11uM // 4iz0.pdf (1JF) +4jsa 1.50 2013 4.96 Ki=11uM // 4js6.pdf (FB2) +4k5l 1.91 2013 4.96 Ki=11uM // 4k3n.pdf (19N) +4lbl 1.58 2014 4.96 Kd=11uM // 4lbl.pdf (3-mer) +4oym 1.70 2014 4.96 IC50=11uM // 4oya.pdf (1ZC) +4pl5 3.40 2014 4.96 IC50=11uM // 4pl3.pdf (31L) +4rlt 2.05 2015 4.96 Kd=10.9uM // 4rlj.pdf (FSE) +5ajo 1.48 2015 4.96 Kd=11uM // 5ajn.pdf (17-mer) +5al3 1.75 2015 4.96 IC50=11uM // 5aku.pdf (TGW) +5fjx 2.45 2015 4.96 Kd=11uM // 5fjw.pdf (8-mer) +2ew6 2.20 2006 4.97 IC50=10.8uM // 2ew6.pdf (Y13) +2kaw NMR 2009 4.97 Ki=10.7uM // 2kaw.pdf (SUZ) +2wd7 1.90 2009 4.97 Ki=10.6uM // 2wd7.pdf (VGD) +3lle 1.85 2010 4.97 Kd=10.7uM // 3lk0.pdf (SGE) +3qbc 1.65 2012 4.97 Kd=10.8uM // 3qbc.pdf (B55) +3uik 2.70 2012 4.97 Kd=10.6uM // 3uig.pdf (10-mer) +3zn0 2.80 2013 4.97 Ki=10.7uM // 3zms.pdf (6-mer) +4c1c 1.18 2014 4.97 IC50=10.7uM // 4c1c.pdf (MCO) +4c3k 3.10 2014 4.97 Kd=10.6uM // 4c3k.pdf (ADP) +4e3g 1.55 2012 4.97 Ki=10.6uM // 4e3d.pdf (PHB) +4in9 1.55 2013 4.97 Ki=10.7uM // 4in9.pdf (4-mer) +4ozl 1.49 2014 4.97 Kd=10.6uM // 4ozj.pdf (AMP) +2gfa 2.10 2006 4.98 Kd=10.4uM // 2gfa.pdf (10-mer) +2h2h 2.20 2006 4.98 Kd=10.5uM // 2h2d.pdf (11-mer) +2rox 2.00 1997 4.98 IC50=10.5uM // 2rox.pdf (T44) +2vr3 1.95 2009 4.98 Kd=10.5uM // 2vr3.pdf (13-mer) +2w47 1.40 2009 4.98 Kd=10.5uM // 2vzq.pdf (UNF) +2y7w 2.89 2011 4.98 Kd=10.38uM // 2y7k.pdf (SAL) +4jfl 1.20 2013 4.98 Kd=10.5uM // 4jfi.pdf (1KY) +4mqp 1.83 2014 4.98 Ki=10.4uM // 4mqp.pdf (2B1) +4re2 2.00 2015 4.98 Ki=10.4uM // 4re2.pdf (MVL) +4wv6 1.75 2015 4.98 Kd=10.4uM // 4wv4.pdf (14-mer) +1j4p NMR 2001 4.99 Kd=10.2uM // 1j4p.pdf (13-mer) +1k3n NMR 2001 4.99 Kd=10.2uM // 1k3n.pdf (13-mer) +3gjs 1.90 2009 4.99 Ki=10.2uM // 3gjq.pdf (0E4) +3hrf 1.90 2009 4.99 Kd=10.3uM // 3hrc.pdf (P47) +3wp0 2.04 2014 4.99 Kd=10.2uM // 3wp0.pdf (15-mer) +4b12 1.79 2012 4.99 IC50=10.2uM // 4b10.pdf (C23) +4jht 1.18 2013 4.99 IC50=10.2uM // 4jht.pdf (8XQ) +4qc1 1.99 2014 4.99 Kd=10.35uM // 4q6f.pdf (11-mer) +4tsx 1.94 2014 4.99 Kd=10.3uM // 4tsx.pdf (LF0) +4w9d 2.20 2014 4.99 Kd=10.2uM // 4w9c.pdf (3JK) +4xqa 1.41 2015 4.99 Kd=10.3uM // 4k6t.pdf (423) +1c84 2.35 2000 5.00 Ki=9.9uM // 1c84.pdf (761) +1cp6 1.90 1999 5.00 Ki=10uM // 1cp6.pdf (BUB) +1f8a 1.84 2000 5.00 Kd=10uM // 1f8a.pdf (7-mer) +1fgi 2.50 1998 5.00 IC50=10uM // 1fgi.pdf (SU1) +1fv9 3.00 2000 5.00 IC50=10uM // 1fv9.pdf (172) +1gsf 2.70 1995 5.00 IC50~10uM // 1gsf.pdf (EAA) +1hlk 2.50 2001 5.00 Ki=10uM // 1hlk.pdf (113) +1hqf 2.90 2001 5.00 Ki=10uM // 1hqf.pdf (HAR) +1i6v 3.30 2001 5.00 Ki=10uM // 1i6v.pdf (RFP) +1ih0 NMR 2001 5.00 Kd=10uM // 1ih0.pdf (EMD) +1inf 2.40 1996 5.00 IC50=10uM // 1inf.pdf (ST4) +1jm4 NMR 2002 5.00 Kd=10uM // 1jm4.pdf (11-mer) +1jpl 2.40 2002 5.00 Kd=10uM // 1jpl.pdf (13-mer) +1kr3 2.50 2003 5.00 Ki=10uM // 1kr3.pdf (113) +1nc3 2.20 2003 5.00 Ki=10uM // 1nc3.pdf (FMC) +1nnb 2.80 1994 5.00 Ki=10uM // 1nnb.pdf (DAN) +1o35 1.41 2003 5.00 Ki=10uM // 1o35.pdf (802) +1oai 1.00 2003 5.00 Kd=10uM // 1oai.pdf (9-mer) +1pip 1.70 1993 5.00 Ki<10uM // 1pip.pdf (7-mer) +1ql7 2.10 2000 5.00 Kd=10uM // 1ql7.pdf (ZEN) +1r6z 2.80 2004 5.00 Kd>10uM // 1r6z.pdf (MAL) +1sbr 2.30 2004 5.00 Kd=10uM // 1sbr.pdf (VIB) +1sts 1.95 1996 5.00 Kd=10uM // 1sts.pdf (7-mer) +1uvu 2.80 1997 5.00 Ki=10uM // 1uvu.pdf (DCH) +1w2h 2.00 2005 5.00 Ki=10uM // 1w2h.pdf (ATM) +1yid 2.40 2005 5.00 Kd=10uM // 1yid.pdf (ATP) +1zhl 1.50 2005 5.00 Kd=9.9uM // 1zhk.pdf (13-mer) +2aig 2.60 1998 5.00 IC50=10uM // 2aig.pdf (FLE-TRP) +2bgd 2.40 2005 5.00 Kd<10uM // 2bgd.pdf (T1D) +2jqi NMR 2008 5.00 Kd=10uM // 2jqi.pdf (10-mer) +2kbs NMR 2009 5.00 Kd=10uM // 2kbr.pdf (8-mer) +2oiq 2.07 2007 5.00 Kd=10uM // 2oiq.pdf (STI) +2oym 1.86 2007 5.00 Ki=10uM // 2oyk.pdf (MNI) +2qcn 1.85 2007 5.00 IC50=10uM // 2qcd.pdf (U5P) +2vxn 0.82 2009 5.00 Kd=10uM // 2vxn.pdf (PGH) +2w6u 3.00 2009 5.00 Kd=10000nM // 2w16.pdf (7-mer) +2w76 2.80 2009 5.00 Kd=10000nM // 2w16.pdf (6-mer) +2y6c 1.70 2011 5.00 IC50=10uM // 2y6c.pdf (TQI) +3b5y 4.50 2007 5.00 Ki=10uM // 3b5y.pdf (ANP) +3cfn 1.87 2009 5.00 Kd=10uM // 3cfn.pdf (2AN) +3d1g 1.64 2008 5.00 Ki=10uM // 3d1e.pdf (322) +3dkg 1.91 2009 5.00 Ki<10uM // 3dkc.pdf (SX8) +3dp1 2.30 2009 5.00 IC50=9.92uM // 3doy.pdf (2RB) +3dvp 2.50 2009 5.00 Kd=0.01mM // 3dvp.pdf (10-mer) +3ezr 1.90 2009 5.00 IC50=10uM // 3ezr.pdf (EZR) +3gbe 1.70 2009 5.00 Ki=10uM // 3gbd.pdf (NOJ) +3k02 1.55 2010 5.00 Kd=10.0uM // 3jyr.pdf (TXT) +3new 2.51 2010 5.00 Kd=10uM // 3new.pdf (3NE) +3omc 1.77 2010 5.00 Kd=10uM // 3omc.pdf (8-mer) +3p9m 2.00 2011 5.00 Kd=10uM // 3p9l.pdf (8-mer) +3pax 2.40 1998 5.00 IC50=10uM // 3pax.pdf (3MB) +3sv9 1.60 2012 5.00 Ki>10000nM // 3su0.pdf (SV6) +3ufa 1.80 2013 5.00 Ki=10uM // 3ufa.pdf (VPF) +3uii 2.60 2012 5.00 Kd=10.0uM // 3uig.pdf (10-mer) +3uqg 2.20 2012 5.00 Ki>10uM // 3sx9.pdf (B5A) +3vbv 2.08 2012 5.00 IC50=10uM // 3vbq.pdf (0FK) +4b78 1.50 2013 5.00 IC50=10uM // 4b70.pdf (KGG) +4cts 2.90 1984 5.00 Kd<10uM // 4cts.pdf (OAA) +4czs 1.73 2015 5.00 Kd=10.0uM // 4czs.pdf (5-mer) +4g11 3.40 2012 5.00 IC50>10000nM // 4g11.pdf (0W7) +4iu4 1.80 2013 5.00 Ki~10uM // 4iu0.pdf (S2C) +4lv4 2.08 2014 5.00 IC50=10uM // 4lv4.pdf (8HC) +4mdt 2.59 2013 5.00 Kd<10uM // 4mdt.pdf (24G) +4mw7 2.75 2014 5.00 IC50>10000nM // 4mvw.pdf (2EF) +4n5g 2.11 2014 5.00 IC50~10uM // 4n5g.pdf (K09) +4n8r 2.03 2014 5.00 IC50~10uM // 4n5g.pdf (K08) +4o7c 1.55 2014 5.00 IC50=10uM // 4o70.pdf (2RK) +4oi6 2.04 2014 5.00 Kd=10uM // 4oi6.pdf (NI) +4p74 2.70 2014 5.00 IC50=10uM // 4p71.pdf (2U9) +4pnq 1.85 2014 5.00 IC50=10uM // 4pml.pdf (32X) +4rn1 2.18 2015 5.00 IC50~10000nM // 4rn0.pdf (L8G) +4u6c 1.91 2015 5.00 Ki=9.9uM // 4u1b.pdf (Q06) +4waf 2.39 2014 5.00 IC50>=10uM // 4waf.pdf (3K6) +4xbb 1.85 2015 5.00 IC50>10uM // 4xbb.pdf (3ZR) +4xsx 3.71 2015 5.00 IC50~10uM // 4xsx.pdf (42S) +4xxh 2.40 2015 5.00 Kd=10uM // 1byk.pdf (T6P) +4zh2 4.20 2015 5.00 IC50=10uM // 4zh2.pdf (4OB) +5aux 1.50 2015 5.00 IC50=10uM // 5aut.pdf (KMP) +5c7e 3.10 2015 5.00 IC50=10.0uM // 5c6v.pdf (11-mer) +5dl1 3.00 2015 5.00 IC50<10uM // 5dl1.pdf (5C2) +1ppi 2.20 1995 5.01 Ki=9.7uM // 1ppi.pdf (4-mer) +2glp 2.42 2007 5.01 Ki=9.7uM // 2gll.pdf (BDE) +2i1r 2.20 2006 5.01 IC50=9.7uM // 2i1r.pdf (VXR) +3ads 2.25 2010 5.01 Kd=9.73uM // 3ads.pdf (IMN) +3mxs 1.24 2010 5.01 Ki=9.8uM // 3mke.pdf (CZ9) +3tfk 2.75 2011 5.01 Kd=9.7uM // 3tf7.pdf (9-mer) +3uda 2.51 2012 5.01 Kd=9.71uM // 3ud7.pdf (SUS-IDY) +4agq 1.42 2012 5.01 Kd=9.7uM // 4agl.pdf (P96) +4btb 1.90 2013 5.01 Kd=9.8uM // 4bt9.pdf (9-mer) +4dds 1.36 2012 5.01 Ki=9.7uM // 4dds.pdf (0J7) +4m5g 1.31 2014 5.01 Kd=9.7uM // 4m5g.pdf (YH1) +4qz4 3.00 2015 5.01 IC50=9.830uM // 4qux.pdf (04C) +4u4x 1.56 2014 5.01 Kd=9.8uM // 4u4s.pdf (3C2) +4uzh 2.00 2014 5.01 IC50=9800nM // 4uyn.pdf (JVE) +4yyl 1.91 2015 5.01 IC50=9.7uM // 4yyl.pdf (4KN) +5am2 1.70 2015 5.01 IC50=9.685uM // 5ai0.pdf (KUF) +1fsg 1.05 2000 5.02 IC50=9.5uM // 1fsg.pdf (9DG) +1u9l 1.90 2004 5.02 Kd=9.6uM // 1u9l.pdf (13-mer) +2cct 2.30 2006 5.02 IC50=9.5uM // 2cct.pdf (2E1) +2d0k 1.90 2006 5.02 Kd=9.51uM // 2d0k.pdf (FOL) +2m3m NMR 2013 5.02 Kd=9.63uM // 2m3m.pdf (11-mer) +2or4 1.62 2007 5.02 IC50=9.5uM // 2or4.pdf (QUS) +2wji 1.90 2009 5.02 Kd=9.6uM // 2wjg.pdf (GNP) +2xbp 1.20 2010 5.02 Kd=9.6uM // 2xbp.pdf (ATP) +3bgc 1.80 2008 5.02 Ki=9.6uM // 3bgb.pdf (LJH) +3smq 2.00 2011 5.02 Kd=9.5uM // 3smq.pdf (TDU) +3usx 2.28 2012 5.02 Kd=9.53uM // 3t2v.pdf (MYR) +4dow 1.95 2012 5.02 Kd=9.6uM // 4dow.pdf (12-mer) +4est 1.78 1992 5.02 Ki=9.5uM // 4est.pdf (5-mer) +4l7r 2.20 2014 5.02 IC50=9.6uM // 4l6z.pdf (M00) +4mz6 1.88 2013 5.02 Kd=9.62uM // 4mz6.pdf (13-mer) +4nro 2.30 2014 5.02 Kd~9.6uM // 4nro.pdf (AKG) +4rlk 1.24 2014 5.02 IC50=9.5uM // 4rlk.pdf (E91) +4rll 1.85 2014 5.02 IC50=9.5uM // 4rlk.pdf (E91) +4u70 1.60 2015 5.02 Ki=9.5uM // 4u1b.pdf (Q04) +4w4s 2.00 2015 5.02 IC50=9.5uM // 4w4s.pdf (B29) +4w9l 2.20 2014 5.02 Kd=9.52uM // 4w9c.pdf (3JJ) +5d1s 2.10 2015 5.02 IC50=9.6uM // 4wf6.pdf (56Q) +1i1e 2.50 2001 5.03 Kd=9.4uM // 1i1e.pdf (DM2) +2qt5 2.30 2008 5.03 Kd=9.4uM // 2qt5.pdf (9-mer) +3aje 1.80 2011 5.03 Kd=9.3uM // 3aje.pdf (THR) +3rdh 2.39 2011 5.03 IC50=9.3uM // 3rdh.pdf (3RD) +4io5 1.72 2013 5.03 Kd=9.27uM // 4io2.pdf (ALA) +4jjq 1.95 2013 5.03 Kd=9.4uM // 4jjq.pdf (10-mer) +4np9 1.92 2013 5.03 Kd=9.4uM // 4np9.pdf (I3P) +4rcg 2.60 2015 5.03 Kd=9.3uM // 4r43.pdf (GDP) +4trz 3.25 2015 5.03 IC50=9.4uM // 4trw.pdf (4-mer) +4y6s 2.10 2015 5.03 IC50=9.3uM // 4y67.pdf (48S) +4y7r 1.90 2015 5.03 Kd=9.3uM // 4y7r.pdf (8-mer) +4yat 2.18 2015 5.03 IC50=9.3uM // 4yab.pdf (4A8) +1m5d 1.73 2002 5.04 IC50=9.2uM // 1m5d.pdf (BRH) +1mfa 1.70 1994 5.04 Kd=9.1uM // 1mfa.pdf (3-mer) +2h2g 1.63 2006 5.04 Kd=9.2uM // 2h2d.pdf (11-mer) +2jmj NMR 2007 5.04 Kd=9.1uM // 2jmj.pdf (10-mer) +2oht 2.30 2007 5.04 IC50=9.1uM // 2ohp.pdf (IP6) +2w85 NMR 2009 5.04 Kd=9.17uM // 2w85.pdf (12-mer) +2wmv 2.01 2009 5.04 IC50=9.2uM // 2wmq.pdf (ZYV) +3tz0 2.50 2012 5.04 Kd=9.2uM // 3tz0.pdf (03H) +3v4j 2.04 2012 5.04 IC50=9.1uM // 3v4j.pdf (PQR) +4dgr 1.55 2012 5.04 IC50=9.1uM // 4dgr.pdf (3LV) +4jaz 2.85 2014 5.04 Kd=9.17uM // 4jaz.pdf (STL) +4jym 1.35 2013 5.04 Kd=9.05uM // 4jym.pdf (KKN) +4lk7 1.76 2013 5.04 Kd=9.1uM // 4ljh.pdf (04G) +4lph 2.30 2014 5.04 Kd=9.2uM // 4lpg.pdf (YL3) +4uu5 1.23 2015 5.04 Kd=9.2uM // 4uu5.pdf (17-mer) +4yp1 2.65 2015 5.04 Kd=9.1uM // 4yp1.pdf (2BA) +4yuz 1.97 2015 5.04 IC50=9.1uM // 4yuz.pdf (4JV) +4z7n 2.60 2015 5.04 Kd=9.03uM // 4z7n.pdf (4-mer) +1dgm 1.80 2000 5.05 Ki=8.9uM // 1dgm.pdf (ADN) +1fkw 2.40 1996 5.05 Ki=9uM // 1fkw.pdf (PUR) +1gi8 1.75 2002 5.05 Ki=8.9uM // 1gi8.pdf (BMZ) +1qxk 2.30 2003 5.05 Ki=9.0uM // 1qxk.pdf (429) +1uu8 2.50 2004 5.05 IC50=9uM // 1uu8.pdf (BI1) +2brc 1.60 2005 5.05 IC50=8.9uM // 2brc.pdf (CT5) +3aau 1.80 2010 5.05 Ki=9.0uM // 3aas.pdf (GZC) +3fpm 3.30 2009 5.05 IC50=8.9uM // 3fpm.pdf (793) +3hxd 1.95 2009 5.05 IC50=9uM // 3hxb.pdf (BD7) +3s2o 2.60 2011 5.05 IC50=8.9uM // 3msj.pdf (EV6) +3s76 1.60 2011 5.05 Kd=9000nM // 3s71.pdf (EVH) +3sxu 1.85 2011 5.05 Kd=8.9uM // 3sxu.pdf (5-mer) +3uzd 1.86 2012 5.05 Kd=9uM // 3uxg.pdf (17-mer) +3zjc 3.15 2013 5.05 Kd=9uM // 3zjc.pdf (GNP) +4c94 3.00 2013 5.05 Kd=8.9uM // 4c94.pdf (KXN) +4euo 1.28 2012 5.05 Kd=9uM // 4euo.pdf (ABU) +4fmq 2.10 2012 5.05 Kd=9uM // 2xrw.pdf (17-mer) +4ie7 2.60 2013 5.05 IC50=9.0uM // 4idz.pdf (RHN) +4kvm 2.60 2013 5.05 Ki=8.9uM // 4kvm.pdf (5-mer) +4oct 2.28 2014 5.05 Kd=9uM // 4o61.pdf (AKG) +4oeg 1.60 2014 5.05 Kd=9.01uM // 4oee.pdf (SUS-IDY) +4pnw 2.00 2014 5.05 Kd=9uM // 4ovf.pdf (2VM) +4rqv 1.50 2014 5.05 Kd=9uM // 4rqk.pdf (R2S) +4y2y 2.30 2015 5.05 IC50=9uM // 4y2j.pdf (49Z) +4yzu 1.41 2015 5.05 Ki=9uM // 4yzu.pdf (4K6) +5acx 1.80 2015 5.05 Kd=9uM // 5acw.pdf (WL3) +5auw 1.50 2015 5.05 IC50=8.9uM // 5aut.pdf (QUE) +2h6k 1.89 2006 5.06 Kd=8.7uM // 2h6k.pdf (8-mer) +2ipo 2.60 2007 5.06 Kd=8.8uM // 2ipo.pdf (1IP) +2v77 1.60 2008 5.06 Ki=8.7uM // 2v77.pdf (PAA) +2vwf 1.58 2009 5.06 Kd=8.7uM // 2vwf.pdf (15-mer) +2yge 1.96 2011 5.06 Kd=8.62uM // 2yga.pdf (GDM) +3f68 1.75 2009 5.06 Ki=8.7uM // 2zc9.pdf (91U) +3p9h 1.80 2011 5.06 Ki=8.7uM // 3p9g.pdf (11-mer) +4cfx 3.50 2014 5.06 IC50=8.7uM // 4cfm.pdf (G6T) +4ebw 2.65 2012 5.06 IC50=8.7uM // 4ebv.pdf (0PF) +4h7q 2.10 2013 5.06 Kd=8.8uM // 4h7q.pdf (COI) +4j7i 2.56 2014 5.06 Kd=8.8uM // 4j7i.pdf (11-mer) +5a2i 1.88 2015 5.06 Kd=8.8uM // 5a2i.pdf (6-mer) +5c1w 1.70 2015 5.06 Ki=8.7uM // 5c1w.pdf (4XS) +2c3l 2.35 2005 5.07 Ki=8.58uM // 2c3l.pdf (IDZ) +2i7c 1.71 2006 5.07 IC50=8.5uM // 2i7c.pdf (AAT) +2xm1 2.00 2011 5.07 Kd=8.5uM // 2xm1.pdf (LTM) +2yfa 1.80 2012 5.07 Kd=8.5uM // 2yfa.pdf (LMR) +3axm 1.65 2012 5.07 Ki=8.5uM // 3axk.pdf (6PG) +3juo 2.20 2009 5.07 Kd=8.55uM // 3jum.pdf (AJD) +3r00 2.10 2011 5.07 IC50=8.5uM // 3r00.pdf (UNJ) +4eok 2.57 2013 5.07 Ki=8600nM // 4eoi.pdf (4SP) +4f8j 1.60 2012 5.07 Kd=8.6uM // 3tx6.pdf (HC4) +4knz 1.30 2013 5.07 Kd=8.5uM // 4knz.pdf (UMC) +4yab 1.90 2015 5.07 IC50=8.5uM // 4yab.pdf (4CN) +5ak3 2.28 2015 5.07 IC50=8.49uM // 5ai0.pdf (XM0) +1enu 1.95 2000 5.08 Ki=8.3uM // 1enu.pdf (APZ) +1gfy 2.13 2000 5.08 Ki=8.32uM // 1gfy.pdf (COL) +2qtg 1.84 2008 5.08 Ki=8.3uM // 2qtg.pdf (MTT) +3efr 2.55 2009 5.08 Kd=8.3uM // 3efr.pdf (BTN) +3m94 2.05 2011 5.08 Kd=8.4uM // 3m93.pdf (M7M) +3nw5 2.14 2010 5.08 IC50=8400nM // 3nw5.pdf (LGX) +3qsb 1.90 2011 5.08 IC50=8.3uM // 3qsb.pdf (743) +3qyy 1.90 2011 5.08 Kd=8.26uM // 3qyy.pdf (C2E) +3snd 1.89 2011 5.08 Ki=8.27uM // 3sn8.pdf (6-mer) +3tb6 2.21 2012 5.08 Kd=8.4uM // 3tb6.pdf (ARB) +3w2o 2.35 2013 5.08 IC50=8400nM // 3w2o.pdf (03P) +4drk 1.50 2012 5.08 IC50=8.36uM // 4drk.pdf (I63) +4ie0 2.53 2013 5.08 IC50=8.3uM // 4idz.pdf (PD2) +4mho 2.00 2014 5.08 Ki=8.25uM // 4mho.pdf (26M) +4ock 1.72 2014 5.08 Kd=8.3uM // 4ock.pdf (ANP) +4ocv 1.47 2014 5.08 Kd=8.3uM // 4ock.pdf (ANP) +4od7 1.60 2014 5.08 Kd=8.3uM // 4od7.pdf (9-mer) +4oiv 1.70 2015 5.08 Kd=8.29uM // 4oiv.pdf (XX9) +4twd 3.20 2014 5.08 IC50=8.3uM // 4twd.pdf (377) +4xx9 1.40 2015 5.08 Kd=8.4uM // 4xx9.pdf (RF4) +4z2h 2.35 2015 5.08 IC50=8.3uM // 4z2g.pdf (M6A) +1m48 1.95 2002 5.09 Kd=8.2uM // 1m48.pdf (FRG) +1nw7 2.10 2003 5.09 Kd=8.1uM // 1nw7.pdf (SAH) +1yyy 2.10 1999 5.09 Ki=8100nM // 1yyy.pdf (4-mer) +1zkl 1.67 2005 5.09 IC50=8.1uM // 1zkl.pdf (IBM) +2y1o 1.49 2011 5.09 IC50=8.2uM // 2y1o.pdf (T26) +2ygf 2.00 2011 5.09 Kd=8.06uM // 2yga.pdf (GDM) +2yk9 1.32 2011 5.09 IC50=8.1uM // 2yjw.pdf (YK9) +3hbo 1.71 2010 5.09 Kd=8.2uM // 3fsm.pdf (2NC) +3o4l 2.54 2011 5.09 Kd=8.1uM // 3o4l.pdf (9-mer) +3w2p 2.05 2013 5.09 IC50=8100nM // 3w2p.pdf (W2P) +4c72 1.50 2013 5.09 Ki=8.2uM // 4c6u.pdf (TLG) +4cq0 1.45 2014 5.09 Ki=8106nM // 4cq0.pdf (SXS) +4f6x 1.98 2012 5.09 IC50=8.2uM // 3th8.pdf (ZYL) +4qvy 2.51 2015 5.09 IC50=8.037uM // 4qux.pdf (BO2) +4r4q 1.35 2014 5.09 Kd=8.2uM // 4r4q.pdf (3HZ) +4utv 2.40 2014 5.09 Kd=8.20uM // 4utn.pdf (9-mer) +4x3u 1.63 2015 5.09 IC50=8.1uM // 4x3k.pdf (SVR) +4xpj 2.61 2015 5.09 Kd~8.11uM // 4xpj.pdf (LPY) +1b9t 2.40 1999 5.10 IC50=8uM // 1b9t.pdf (RAI) +1ez9 1.90 2002 5.10 Kd=8uM // 1ez9.pdf (4-mer) +1kmy 2.00 2002 5.10 Kd=8uM // 1kmy.pdf (BPY) +1m6p 1.80 1999 5.10 Kd=8uM // 1m6p.pdf (M6P) +1o0o 1.20 2003 5.10 Ki=8uM // 1o0o.pdf (A2P) +1od8 1.05 2003 5.10 Ki=8uM // 1od8.pdf (XDL-XYP) +1onz 2.40 2003 5.10 Kd=8uM // 1onz.pdf (968) +1rlp NMR 1995 5.10 Kd=8.0uM // 1rlp.pdf (9-mer) +1rlq NMR 1995 5.10 Kd=8.0uM // 1rlq.pdf (9-mer) +1t4j 2.70 2004 5.10 IC50=8uM // 1t4j.pdf (FRJ) +1v0k 1.03 2004 5.10 Ki=8uM // 1v0k.pdf (XDN-XYP) +1v0m 1.07 2004 5.10 Ki=8uM // 1v0m.pdf (XDN-XYP) +1vj6 NMR 2005 5.10 Kd=8uM // 1vj6.pdf (10-mer) +1w7g 1.65 2006 5.10 Ki=8uM // 1w7g.pdf (MIU) +1x8s 2.50 2004 5.10 Kd=8uM // 1x8s.pdf (12-mer) +1yvx 2.00 2005 5.10 IC50=8.0uM // 1yvx.pdf (IPC) +1zaj 1.89 2005 5.10 IC50=8uM // 1zaj.pdf (M2P) +2am2 2.80 2006 5.10 IC50=8uM // 2am2.pdf (2LG) +2d1x 1.90 2006 5.10 IC50=7.9uM // 2d1x.pdf (15-mer) +2h5a 1.72 2006 5.10 Kd=8uM // 2h5a.pdf (X1P) +2m41 NMR 2013 5.10 Kd=8uM // 2m41.pdf (15-mer) +2pnx 1.80 2008 5.10 Kd=7.9uM // 2pnx.pdf (12-mer) +2qrq 1.80 2008 5.10 Ki=7.9uM // 2qrg.pdf (S13) +2r02 2.60 2007 5.10 Kd=8uM // 2r02.pdf (11-mer) +2r9w 1.80 2008 5.10 Ki=8uM // 2pu2.pdf (23C) +3bxs 1.60 2008 5.10 Ki=8uM // 3bxr.pdf (DRS) +3gy4 1.55 2010 5.10 Kd=8uM // 3gy2.pdf (PBZ) +3h22 2.40 2009 5.10 IC50=8uM // 3h21.pdf (B53) +3nif 2.40 2010 5.10 IC50=8uM // 3nid.pdf (NIF) +3p4v 2.00 2011 5.10 Ki=8uM // 3nb5.pdf (PMX) +3qw8 1.60 2012 5.10 IC50=8.0uM // 3qw5.pdf (5-mer) +3syr 2.40 2012 5.10 Ki=7.9uM // 3sym.pdf (GPK) +3u3f 3.10 2012 5.10 Kd=8uM // 3u3f.pdf (17-mer) +3ujb 1.52 2011 5.10 Kd=7.9uM // 3uj6.pdf (SAH) +3vp2 2.70 2012 5.10 IC50=8.02uM // 3voz.pdf (BP0) +3zvy 1.95 2011 5.10 Kd=7.9uM // 3zvy.pdf (8-mer) +4b77 1.80 2013 5.10 IC50=7.9uM // 4b70.pdf (54M) +4cdr 3.15 2013 5.10 Kd=7.9uM // 4cdr.pdf (9-mer) +4dcs 2.25 2012 5.10 Kd=8.0uM // 4dcs.pdf (GDP) +4ejf 2.65 2012 5.10 IC50=8uM // 4ejf.pdf (18-mer) +4h3q 2.20 2013 5.10 Kd=8uM // 4h3p.pdf (13-mer) +4iho 2.80 2013 5.10 Kd=8uM // 4iho.pdf (9-mer) +4qsh 2.51 2014 5.10 Kd=8uM // 4qsh.pdf (2BA) +4qsk 2.70 2014 5.10 Kd=8uM // 4qsh.pdf (2BA) +4qvn 2.90 2015 5.10 IC50=7.925uM // 4qux.pdf (BO2) +4rkx 1.59 2015 5.10 Ki=8uM // 4rkx.pdf (3S9) +4rn6 3.00 2014 5.10 Kd=8uM // 4h6s.pdf (15U) +4tk3 2.70 2014 5.10 Kd=8uM // 4tk1.pdf (11-mer) +4tk4 3.60 2014 5.10 Kd=8uM // 4tk1.pdf (11-mer) +1k4h 1.80 2002 5.11 Ki=7.7uM // 1k4h.pdf (APQ) +1yp9 2.10 2006 5.11 Ki=7700nM // 1yp9.pdf (UIZ) +2h6q 1.87 2006 5.11 Kd=7.8uM // 2h6q.pdf (9-mer) +3gpj 2.70 2009 5.11 Ki=7.8uM // 3gpj.pdf (SY2) +3hnb 1.15 2010 5.11 IC50=7.8uM // 3hnb.pdf (768) +3k4d 2.39 2010 5.11 Ki=7750nM // 3k4d.pdf (EVA) +3ozj 2.10 2011 5.11 Kd=7.7uM // 3ozj.pdf (BGV) +4b6u NMR 2013 5.11 Kd=7.7uM // 4b6u.pdf (M7G) +4e49 1.45 2012 5.11 Ki=7.7uM // 4e3d.pdf (RCO) +4em7 1.90 2012 5.11 IC50=7.7uM // 4em7.pdf (0RA) +4gly 1.52 2013 5.11 Ki=7.7uM // 4gly.pdf (14-mer) +4qfl 1.75 2015 5.11 Kd=7.7uM // 4qfl.pdf (2-mer) +5c7d 2.25 2015 5.11 IC50=7.7uM // 5c0k.pdf (4YF) +1qaw 2.50 1999 5.12 Kd=7.5uM // 1qaw.pdf (TRP) +1uv6 2.50 2004 5.12 Kd=7575nM // 1uv6.pdf (CCE) +2i5f 1.35 2007 5.12 IC50=7.5uM // 2i5c.pdf (5IP) +2web 1.50 1998 5.12 Ki=7.6uM // 2web.pdf (PP4) +2y8o 1.95 2012 5.12 Kd=7.5uM // 2xrw.pdf (14-mer) +2yjw 1.61 2011 5.12 IC50=7.6uM // 2yjw.pdf (YJW) +2yjx 1.83 2011 5.12 IC50=7.6uM // 2yjw.pdf (YJX) +3bki 1.87 2008 5.12 IC50=7.6uM // 3bki.pdf (FQX) +3hb8 2.74 2010 5.12 Kd=7.5uM // 3hb8.pdf (UMP) +3kad 1.95 2009 5.12 IC50=7.5uM // 3kab.pdf (4C0) +3n2c 2.81 2010 5.12 Ki=7.5uM // 3n2c.pdf (LWY) +3nkx 2.40 2010 5.12 Kd=7.5uM // 3iqj.pdf (10-mer) +3tu9 2.09 2011 5.12 IC50=7.5uM // 3tu9.pdf (5MM) +3zso 1.75 2012 5.12 Kd=7.6uM // 3zcm.pdf (O2N) +4ay6 3.30 2012 5.12 Kd=7.5uM // 4ay5.pdf (12V) +4bio 2.45 2013 5.12 IC50=7.6uM // 4bio.pdf (8XQ) +4f1l 1.90 2012 5.12 Kd=7.6uM // 4f0e.pdf (0RY) +4gj6 2.58 2013 5.12 IC50=7.6uM // 4gj5.pdf (0LS) +4h81 2.05 2013 5.12 Kd=7.5uM // 4h81.pdf (WJ2) +4kiw 2.57 2014 5.12 Ki=7.5uM // 4ki7.pdf (KIW) +4m5n 2.00 2014 5.12 Kd=7.5uM // 4m5g.pdf (YH7) +4pci 1.25 2014 5.12 IC50=7.5uM // 4pce.pdf (2NJ) +4zed 1.75 2015 5.12 Kd=7.5uM // 4ra1.pdf (AGW) +5d1w 3.59 2015 5.12 Kd=7.5uM // 5d1r.pdf (PLM) +1gcz 1.90 2001 5.13 Ki=7.4uM // 1gcz.pdf (YZ9) +1hti 2.80 1995 5.13 Ki=7.4uM // 1hti.pdf (PGA) +2kwn NMR 2010 5.13 Kd=7.4uM // 2kwn.pdf (15-mer) +2x4t 2.30 2010 5.13 IC50=7.33uM // 2x4p.pdf (9-mer) +3aza 2.70 2012 5.13 IC50=7.4uM // 3az8.pdf (KM0) +3o8g 1.90 2010 5.13 IC50=7.4uM // 3o8g.pdf (O8G) +3s9e 1.60 2011 5.13 Ki=7.43uM // 3s9e.pdf (GLU) +3wk4 2.11 2014 5.13 IC50=7.4uM // 3wk4.pdf (S0A) +4ezt 2.00 2013 5.13 Kd=7.4uM // 4ezo.pdf (9-mer) +4flj 1.74 2012 5.13 IC50=7.45uM // 4fli.pdf (Y08) +4l7c 2.40 2014 5.13 IC50=7.4uM // 4l7b.pdf (1VW) +1pmx NMR 2003 5.14 IC50=7.2uM // 1pmx.pdf (16-mer) +1w2x 2.80 2004 5.14 Kd=7.2uM // 1w2x.pdf (RCP) +1y3x 1.70 2005 5.14 Ki=7315nM // 1y3x.pdf (UIB) +1zzz 1.90 1999 5.14 Ki=7300nM // 1zzz.pdf (4-mer) +2br1 2.00 2005 5.14 Ki=7.2uM // 2br1.pdf (PFP) +2hqu 2.20 2007 5.14 Kd=7.2uM // 2hqu.pdf (DUP) +2lct NMR 2011 5.14 Kd=7.27uM // 2lct.pdf (13-mer) +2xi7 2.20 2010 5.14 Kd=7.20uM // 2xi7.pdf (XI7) +2yaz 2.40 2011 5.14 Kd=7.3uM // 2yay.pdf (UMP) +2zjv 2.70 2008 5.14 Kd=7.26uM // 2zju.pdf (CTD) +3bls 2.30 1998 5.14 Ki=7.3uM // 3bls.pdf (APB) +3kr2 2.30 2010 5.14 Kd=7.2uM // 3kpj.pdf (ET2) +3pj2 1.75 2011 5.14 IC50=7.2uM // 3pix.pdf (04K) +3sow 1.95 2011 5.14 Kd=7.3uM // 3sou.pdf (9-mer) +3tao 1.45 2011 5.14 Kd=7.28uM // 3tao.pdf (PGH) +3wuu 2.90 2015 5.14 Kd=7.3uM // 3wut.pdf (14-mer) +4aua 2.31 2013 5.14 IC50=7.2uM // 4aua.pdf (4AU) +4bdj 3.01 2013 5.14 IC50=7.2uM // 4bda.pdf (Z2M) +4c1g 1.71 2014 5.14 IC50=7.2uM // 4c1c.pdf (MCO) +4ejl 2.44 2013 5.14 Kd=7.2uM // 4ej8.pdf (IOP) +4iks 1.70 2013 5.14 IC50=7.23uM // 4ikr.pdf (TFD) +4qw0 2.90 2015 5.14 IC50=7.192uM // 4qux.pdf (BO2) +4xjt 2.60 2015 5.14 IC50=7200nM // 4xjs.pdf (41Z) +5btr 3.20 2015 5.14 Kd=7.3uM // 5btr.pdf (5-mer) +1g6s 1.50 2001 5.15 Kd=7uM // 1g6s.pdf (S3P) +1jcx 1.80 2002 5.15 Ki=7.0uM // 1jcx.pdf (PAI) +1jvu 1.78 2002 5.15 Ki=7uM // 1jvu.pdf (C2P) +1kna 2.10 2002 5.15 Kd=7uM // 1kna.pdf (15-mer) +1ljt 2.00 2002 5.15 IC50=7uM // 1ljt.pdf (HDI) +1lkx 3.00 2002 5.15 Kd=7.1uM // 1lkx.pdf (ADP) +1mzs 2.10 2002 5.15 IC50=7.0uM // 1mzs.pdf (669) +1o0m 1.50 2003 5.15 Ki=7.1uM // 1o0m.pdf (U2P) +1pb8 1.45 2003 5.15 Ki=7.02uM // 1pb8.pdf (DSN) +1qk3 1.65 1999 5.15 Kd=7.1uM // 1qk3.pdf (5GP) +1qxw 1.67 2004 5.15 IC50=7uM // 1qxw.pdf (M1C) +1s38 1.81 2004 5.15 Ki=7.0uM // 1s38.pdf (MAQ) +1skj 2.00 1998 5.15 IC50=7.0uM // 1skj.pdf (UR2) +1t1s 2.40 2004 5.15 IC50=7uM // 1t1s.pdf (CBQ) +1thz 1.80 2004 5.15 Ki=7.1uM // 1thz.pdf (326) +2afx 1.64 2005 5.15 Ki=7.1uM // 2afx.pdf (1BN) +2go4 2.70 2006 5.15 IC50=7uM // 2go4.pdf (TUX) +2gtv NMR 2006 5.15 Kd=7uM // 2gtv.pdf (TSA) +2knh NMR 2009 5.15 Kd=7uM // 2knh.pdf (18-mer) +2o5d 2.20 2007 5.15 IC50=7uM // 2o5d.pdf (VR1) +2ooz 1.80 2007 5.15 IC50=7uM // 2ooz.pdf (OX5) +2r03 2.59 2007 5.15 Kd=7uM // 2r02.pdf (8-mer) +2r05 2.55 2007 5.15 Kd=7uM // 2r02.pdf (11-mer) +2xrw 1.33 2011 5.15 Kd=7.1uM // 2xrw.pdf (14-mer) +2xs0 2.60 2011 5.15 Kd=7.1uM // 2xrw.pdf (14-mer) +3b95 2.99 2008 5.15 Kd=7uM // 3b95.pdf (15-mer) +3e6k 2.10 2008 5.15 Kd=7uM // 3e6k.pdf (ABH) +3l5c 1.80 2010 5.15 IC50=7000nM // 3l58.pdf (BDQ) +3msl 2.40 2010 5.15 IC50=7uM // 3msj.pdf (EV5) +3n49 2.50 2010 5.15 IC50=7uM // 3n1v.pdf (3N4) +3ozr 1.73 2011 5.15 Ki=7022nM // 3nw9.pdf (OZR) +3p8e 2.49 2010 5.15 Kd=7uM // 3p8e.pdf (LN7) +3udn 2.19 2012 5.15 IC50=7.0uM // 3udh.pdf (09B) +4b83 2.40 2013 5.15 IC50=7uM // 4b7z.pdf (B3V) +4h85 2.10 2013 5.15 Kd=7.0uM // 4h85.pdf (HRI) +4jpx 1.55 2013 5.15 Kd=7.0uM // 3tcy.pdf (PHE) +4pce 1.29 2014 5.15 IC50=7.0uM // 4pce.pdf (2N0) +4qip 2.00 2015 5.15 Kd=7uM // 4qip.pdf (SDS) +4qrh 1.65 2015 5.15 Ki=7.0uM // 4qrh.pdf (0O2) +4qvv 2.80 2015 5.15 IC50=7.010uM // 4qux.pdf (BO2) +4qzw 3.00 2015 5.15 IC50=7.155uM // 4qux.pdf (04C) +4w9e 2.60 2014 5.15 Kd=7.09uM // 4w9c.pdf (3JT) +5alw 2.20 2015 5.15 IC50=7.05uM // 5ai0.pdf (JQN) +5djp 2.40 2015 5.15 IC50=7.1uM // 5dgn.pdf (5BJ) +1jqd 2.28 2002 5.16 Ki=6.9uM // 1jqd.pdf (SAH) +1oe0 2.40 2003 5.16 IC50=6.9uM // 1oe0.pdf (TTP) +1q1m 2.60 2003 5.16 Ki=6.9uM // 1q1m.pdf (234) +2ltv NMR 2012 5.16 Kd=6.9uM // 2ltv.pdf (12-mer) +2y2k 2.09 2011 5.16 IC50=6.9uM // 2y2g.pdf (ZA5) +3b27 1.50 2011 5.16 Kd=6.9uM // 3b24.pdf (B2T) +3ctr 2.10 2008 5.16 Kd=6.94uM // 3ctr.pdf (MGP) +3lqi 1.92 2010 5.16 Kd=6.9uM // 3lqi.pdf (9-mer) +4fqo 1.65 2012 5.16 Kd=6.9uM // 4fqo.pdf (AZ3) +1q0b 1.90 2004 5.17 IC50=6.7uM // 1q0b.pdf (NAT) +2f5t 1.45 2006 5.17 Kd=6.8uM // 2f5t.pdf (MAL) +2ynn 1.78 2012 5.17 Kd=6.8uM // 2ynn.pdf (8-mer) +2zfp 2.25 2008 5.17 Ki=6.8uM // 2zc9.pdf (19U) +3b7j 2.40 2008 5.17 Ki=6.8uM // 3b7j.pdf (JUG) +3eht 3.40 2008 5.17 IC50=6.8uM // 3ehs.pdf (16-mer) +3nzx 2.70 2011 5.17 IC50=6.8uM // 3nzj.pdf (5-mer) +3rni 1.95 2012 5.17 IC50=6.7uM // 3qqk.pdf (21Z) +3tc5 1.40 2011 5.17 Kd=6.8uM // 3tc5.pdf (3T5) +3uvw 1.37 2012 5.17 Kd=6.8uM // 3mb3.pdf (12-mer) +3wuv 2.79 2015 5.17 Kd=6.7uM // 3wut.pdf (14-mer) +4gkm 1.67 2013 5.17 Ki=6.8uM // 4giu.pdf (683) +4h3b 2.08 2012 5.17 IC50=6.76uM // 4h36.pdf (10-mer) +4kp4 3.00 2014 5.17 Kd=6.8uM // 4kp4.pdf (ANP) +4m5i 1.08 2014 5.17 Kd=6.7uM // 4m5g.pdf (YH6) +4mdm 1.55 2014 5.17 Ki=6.79uM // 4mdg.pdf (26E) +5ahw 2.15 2015 5.17 Kd=6.82uM // 5ahw.pdf (CMP) +5aut 1.70 2015 5.17 Kd=6.7uM // 5aut.pdf (2AN) +5diq 2.10 2015 5.17 IC50=6.8uM // 5dgn.pdf (5B9) +1ft7 2.20 2000 5.18 Ki=6.6uM // 1ft7.pdf (PLU) +1xur 1.85 2005 5.18 IC50=6600nM // 1xur.pdf (PB5) +2p9a 1.60 2007 5.18 IC50=6.56uM // 2p98.pdf (YE6) +2qrg 1.85 2008 5.18 Ki=6.6uM // 2qrg.pdf (M07) +3iqv 1.20 2010 5.18 Kd=6.6uM // 3iqj.pdf (6-mer) +3kag 1.90 2009 5.18 IC50=6.6uM // 3kab.pdf (4D7) +3w37 1.70 2013 5.18 Ki=6.68uM // 3w37.pdf (ACR) +4duh 1.50 2012 5.18 Kd=6.6uM // 4duh.pdf (RLI) +4iif 2.45 2013 5.18 Ki=6.6uM // 4iic.pdf (CTS) +4oyg 3.50 2014 5.18 Kd=6.6uM // 4oyg.pdf (ASP) +4u73 1.80 2015 5.18 Ki=6.6uM // 4u1b.pdf (Q02) +4zs3 2.45 2015 5.18 IC50=6.55uM // 4zs2.pdf (A4F) +1ocq 1.08 2003 5.19 Ki=6.5uM // 1ocq.pdf (IFM-BGC) +1ogg 1.97 2004 5.19 Ki=6.4uM // 1ogg.pdf (3-mer) +1oxr 1.93 2004 5.19 Kd=6.4uM // 1oxr.pdf (AIN) +1rnt 1.90 1987 5.19 Kd=6.5uM // 1rnt.pdf (2GP) +2c5o 2.10 2006 5.19 IC50=6.50uM // 2c5o.pdf (CK2) +2ko7 NMR 2009 5.19 Ki=6.5uM // 2ko7.pdf (JZF) +2lha NMR 2012 5.19 Kd=6.4uM // 2lha.pdf (IHP) +2mnz NMR 2014 5.19 Kd=6.4uM // 2mnz.pdf (10-mer) +2nxm 2.25 2007 5.19 Kd=6.4uM // 2nxd.pdf (10-mer) +2qdt 2.00 2007 5.19 Ki=6.5uM // 2qds.pdf (I38) +2xey 2.70 2010 5.19 IC50=6.5uM // 2xey.pdf (YVQ) +3kjn 1.80 2010 5.19 Ki=6.44uM // 3kjf.pdf (B93) +3s1g 1.82 2012 5.19 Ki=6.5uM // 3gev.pdf (ITE) +3t4p 1.77 2012 5.19 Kd=6.43uM // 3t4p.pdf (4-mer) +3twr 1.55 2011 5.19 Kd=6.4uM // 3twr.pdf (16-mer) +3vfq 2.80 2013 5.19 Kd=6.4uM // 3q6z.pdf (AR6) +4ezz 2.05 2013 5.19 Kd=6.4uM // 4ezo.pdf (7-mer) +4fxf 2.55 2013 5.19 IC50=6.5uM // 4fxf.pdf (FBP) +4g0l 2.62 2012 5.19 Kd=6.5uM // 4g0k.pdf (GSH) +4m0z 2.00 2014 5.19 Kd=6.4uM // 4m0y.pdf (M0Z) +4ono 2.71 2014 5.19 Kd=6.5uM // 4ono.pdf (PMK) +4qok 3.00 2014 5.19 Kd=6.4uM // 4qok.pdf (10-mer) +1kll 1.50 2002 5.20 Kd=6.3uM // 1kll.pdf (_MC) +2pmn 2.80 2008 5.20 IC50=6.3uM // 2pmn.pdf (K51) +3kqs 2.00 2010 5.20 Kd=6.3uM // 3kpj.pdf (AX7) +3ov1 1.60 2011 5.20 Kd=6.25uM // 3ov1.pdf (5-mer) +3qj0 2.30 2011 5.20 Ki=6.3uM // 3qiy.pdf (QI3) +3t7g 2.08 2011 5.20 Kd=6.32uM // 3t7g.pdf (17-mer) +3tjm 1.48 2011 5.20 Ki=6.36uM // 3tjm.pdf (7FA) +3uu1 1.82 2012 5.20 Ki=6.3uM // 3qqs.pdf (14B) +3wk6 2.10 2014 5.20 IC50=6.3uM // 3wk4.pdf (S0B) +4a6s 2.15 2012 5.20 Kd=6.3uM // 4a6s.pdf (GS9) +4b70 1.60 2013 5.20 IC50=6.3uM // 4b70.pdf (WM9) +4bw2 1.92 2013 5.20 IC50=6.31uM // 4bw1.pdf (UTH) +4ezq 2.00 2013 5.20 Kd=6.3uM // 4ezo.pdf (9-mer) +4ezr 1.90 2013 5.20 Kd=6.3uM // 4ezo.pdf (8-mer) +4lk6 2.86 2013 5.20 Kd=6.3uM // 4ljh.pdf (GAL-LRD) +4mk0 2.40 2014 5.20 IC50=6.3uM // 4l9i.pdf (29X) +4qvq 2.60 2015 5.20 IC50=6.366uM // 4qux.pdf (BO2) +5aia 2.26 2015 5.20 IC50=6.268uM // 5ai0.pdf (KWB) +1nw5 2.05 2003 5.21 Kd=6.1uM // 1nw5.pdf (SAM) +1o2r 1.45 2003 5.21 Ki=6.1uM // 1o2r.pdf (CR9) +1ox9 2.90 2003 5.21 Kd=6.16uM // 1ox9.pdf (11-mer) +1re1 2.50 2004 5.21 IC50=6117nM // 1re1.pdf (NA3) +2brg 2.10 2005 5.21 IC50=6.1uM // 2brg.pdf (DFY) +2mlm NMR 2014 5.21 IC50=6.11uM // 2mlm.pdf (2W7) +3b2t 1.80 2008 5.21 Kd=6.21uM // 3b2t.pdf (M33) +3bcs 2.00 2008 5.21 Ki=6.1uM // 3bcs.pdf (CJB) +3ilq 2.05 2010 5.21 Kd=6.2uM // 3ilp.pdf (1O2) +3nsq 2.60 2010 5.21 Kd=6.2uM // 3nsq.pdf (CHZ) +3qiz 2.00 2011 5.21 Ki=6.1uM // 3qiy.pdf (QI2) +3rth 2.70 2011 5.21 Kd=6.1uM // 3rsv.pdf (RTH) +3wqv 2.04 2014 5.21 Kd=6.2uM // 3wqv.pdf (5-mer) +4cwo 2.31 2014 5.21 Ki=6.1uM // 4cwf.pdf (T62) +4few 1.98 2012 5.21 Ki=6.2uM // 4ej7.pdf (PP2) +4h2m 1.78 2012 5.21 IC50=6.1uM // 3sgt.pdf (0YV) +4ifh 3.29 2013 5.21 IC50=6.1uM // 4ifh.pdf (1EF) +4je8 2.40 2014 5.21 Kd=6100nM // 4je7.pdf (3-mer) +4m0r 1.96 2014 5.21 Ki=6.2uM // 4giu.pdf (644) +4mds 1.60 2013 5.21 IC50=6.2uM // 4mds.pdf (23H) +4qz2 2.70 2015 5.21 IC50=6.167uM // 4qux.pdf (04C) +7prc 2.65 1999 5.21 IC50=6.2uM // 5prc.pdf (CET) +16pk 1.60 1998 5.22 Ki=6uM // 16pk.pdf (BIS) +1bq4 2.50 1998 5.22 Ki=6uM // 1bq4.pdf (BHC) +1f3j 3.10 2000 5.22 Kd=6.0uM // 1f3j.pdf (14-mer) +1gi9 1.80 2002 5.22 Ki=6.0uM // 1gi9.pdf (123) +1gjd 1.75 2002 5.22 Ki=6.0uM // 1gjd.pdf (136) +1h1h 2.00 2002 5.22 Ki=6uM // 1h1h.pdf (A2P) +1irs NMR 1997 5.22 Kd=6uM // 1irs.pdf (11-mer) +1j17 2.00 2002 5.22 Ki=6.05uM // 1j17.pdf (ZEN) +1o5c 1.63 2004 5.22 Ki=6.0uM // 1o5c.pdf (CR9) +1pw6 2.60 2004 5.22 IC50=6uM // 1pw6.pdf (FRB) +1ucn 2.00 2003 5.22 Kd=6.0uM // 1ucn.pdf (ADP) +1w4o 1.60 2005 5.22 Ki=6uM // 1w4o.pdf (UA3) +1zea 1.78 2006 5.22 Kd=6uM // 1zea.pdf (9-mer) +1zz2 2.00 2005 5.22 IC50=6.0uM // 1zz2.pdf (B11) +2gnf 2.28 2006 5.22 IC50=6uM // 2gnf.pdf (Y27) +2gnj 2.28 2006 5.22 IC50=6uM // 2gnj.pdf (Y27) +2gz2 2.10 2006 5.22 Kd=6.0uM // 2gz2.pdf (A2P) +2hxm 1.30 2006 5.22 Ki=6uM // 2hxm.pdf (302) +2koh NMR 2010 5.22 Kd=6uM // 2koh.pdf (16-mer) +2qbx 2.30 2007 5.22 Kd=6uM // 2qbx.pdf (12-mer) +2rfy 1.70 2008 5.22 Kd=6uM // 2rfy.pdf (CBI) +2wzm 1.64 2010 5.22 Ki=6.0uM // 2wzm.pdf (NA7) +2xow 2.09 2010 5.22 IC50=6uM // 2xov.pdf (ISM) +2xwy 2.53 2010 5.22 IC50=6uM // 2xwy.pdf (IB8) +2zxd 2.15 2009 5.22 Ki=6.0uM // 2zwz.pdf (ZXD) +3dne 2.00 2009 5.22 Ki=6uM // 3dnd.pdf (LL1) +3ds3 2.70 2008 5.22 Kd=6.0uM // 3ds0.pdf (12-mer) +3h85 2.60 2009 5.22 Kd=6uM // 3h1z.pdf (8-mer) +3ijz 2.21 2010 5.22 Ki=6uM // 3ijz.pdf (15C) +3iof 1.44 2010 5.22 Ki=6uM // 2wrs.pdf (IFS) +3lq2 1.96 2010 5.22 Kd=5.97uM // 3lpl.pdf (TDP) +3lq4 1.98 2010 5.22 Kd=5.97uM // 3lpl.pdf (TDP) +3ms9 1.80 2010 5.22 Kd=6uM // 3ms9.pdf (MS9) +3n1c 2.00 2010 5.22 Kd=6uM // 3n1c.pdf (F6P) +3n5j 2.35 2010 5.22 IC50=6uM // 3n1v.pdf (GO1) +3nti 2.80 2010 5.22 Kd=6uM // 3nth.pdf (13-mer) +3o6t 2.40 2010 5.22 IC50=6uM // 3o6t.pdf (PX5) +3osi 2.70 2011 5.22 IC50=6uM // 3osi.pdf (XDH) +3ppp 2.40 2011 5.22 Kd=6uM // 3ppo.pdf (BET) +3q71 2.20 2011 5.22 Kd=6.0uM // 3q6z.pdf (AR6) +3qxt 1.70 2011 5.22 Kd=6uM // 3qxt.pdf (MTX) +3udp 1.95 2012 5.22 IC50=6.0uM // 3udh.pdf (09D) +3vbw 2.48 2012 5.22 IC50=6uM // 3vbq.pdf (0FN) +4kup 1.31 2014 5.22 Ki=6uM // 4kup.pdf (1TZ) +4lrr 2.41 2013 5.22 Ki=6uM // 4lrr.pdf (CF9) +4r5g 3.45 2014 5.22 Kd=6.0uM // 4r5g.pdf (3JE) +4u71 1.80 2015 5.22 Ki=6.0uM // 4u1b.pdf (Q03) +5cgj 3.36 2015 5.22 Kd=6uM // 5cgj.pdf (51M) +1b4z 1.75 1999 5.23 Kd=5900nM // 1b4z.pdf (3-mer) +1ndw 2.00 2003 5.23 Ki=5900nM // 1ndw.pdf (FR2) +2q38 1.95 2007 5.23 Ki=5950nM // 2q38.pdf (LSA) +3dcq 1.80 2009 5.23 IC50=5.94uM // 3dcq.pdf (2G0) +3lc3 1.90 2010 5.23 Ki=5.9uM // 3lc3.pdf (IYX) +3pxy 1.80 2011 5.23 IC50=5.9uM // 3pxf.pdf (JWS) +3pxz 1.70 2011 5.23 IC50=5.9uM // 3pxf.pdf (JWS) +3wqw 2.00 2014 5.23 Kd=5.9uM // 3wqv.pdf (6-mer) +4m5k 1.30 2014 5.23 Kd=5.9uM // 4m5g.pdf (YH3) +4mh7 2.51 2014 5.23 IC50=5.9uM // 4mh7.pdf (MH7) +4qp7 2.25 2015 5.23 IC50=5.9uM // 4qp1.pdf (363) +1fh7 1.82 2000 5.24 Ki=5.8uM // 1fh7.pdf (XYS-XDN) +1hk5 2.70 2003 5.24 Kd=5.72uM // 1hk5.pdf (T44) +1q8w 2.20 2003 5.24 Kd=5.7uM // 1q8w.pdf (M77) +1s89 2.22 2004 5.24 Ki=5.8uM // 1s89.pdf (PGA) +1zrz 3.00 2005 5.24 IC50=5.8uM // 1zrz.pdf (BI1) +2jfz 1.86 2007 5.24 Ki=5.8uM // 2jfn.pdf (003) +2k3w NMR 2008 5.24 Kd=5.8uM // 2k3w.pdf (16-mer) +2lsr NMR 2012 5.24 Kd=5.7uM // 2lsr.pdf (16-mer) +2qq7 2.38 2008 5.24 IC50=5.71uM // 2qlq.pdf (SR2) +2vgc 1.80 1997 5.24 Ki=5.76uM // 2vgc.pdf (V35) +2vvt 1.65 2008 5.24 IC50=5.8uM // 2vvt.pdf (I24) +3aw0 2.30 2011 5.24 IC50=5.7uM // 3atw.pdf (6-mer) +3e16 1.60 2008 5.24 Ki=5.78uM // 3e0p.pdf (B4C) +3m59 1.70 2010 5.24 Kd=5.8uM // 3m53.pdf (11-mer) +3mle 2.80 2010 5.24 Kd=5.8uM // 3mle.pdf (ADP) +3mqf 1.95 2011 5.24 IC50=5.7uM // 3mqf.pdf (20X) +3okh 2.50 2010 5.24 IC50=5.72uM // 3okh.pdf (OKH) +3pb8 1.13 2011 5.24 Ki=5.748uM // 3pb7.pdf (AHN) +3qck 2.05 2011 5.24 IC50=5.8uM // 3qce.pdf (NX5) +3qxh 1.36 2011 5.24 Kd=5.8uM // 3mle.pdf (ADP) +3r01 2.60 2011 5.24 IC50=5.8uM // 3r00.pdf (UNE) +3rjc 1.85 2012 5.24 IC50=5.7uM // 3qqk.pdf (06Z) +3tz2 2.85 2012 5.24 Kd=5.7uM // 3tz2.pdf (CLT) +3ueu 2.10 2011 5.24 Kd=5.81uM // 3ueu.pdf (DAO) +4drm 1.48 2012 5.24 IC50=5.8uM // 4drk.pdf (0MC) +4drn 1.07 2012 5.24 IC50=5.8uM // 4drk.pdf (0MC) +4e81 1.90 2012 5.24 Kd=5.8uM // 4e81.pdf (10-mer) +4f7j 2.60 2013 5.24 Kd=5.82uM // 4f6s.pdf (0SU) +4fk7 1.78 2012 5.24 Kd=5.8uM // 4fk7.pdf (P34) +4gue 1.80 2013 5.24 Kd=5.8uM // 4gue.pdf (QCT) +4idn 2.25 2013 5.24 Kd=5.77uM // 4idn.pdf (GNP) +4ih7 2.30 2013 5.24 Kd=5.8uM // 4ih5.pdf (1ER) +4j70 2.80 2013 5.24 IC50=5.7uM // 4j70.pdf (1KR) +4non 2.50 2014 5.24 Kd=5.71uM // 4non.pdf (GDP) +4o7e 1.85 2014 5.24 IC50=5.7uM // 4o70.pdf (2RN) +4utx 3.10 2014 5.24 Kd=5.78uM // 4utn.pdf (9-mer) +4uua 2.80 2014 5.24 Kd=5.78uM // 4utn.pdf (9-mer) +4x6s 2.55 2015 5.24 Kd=5.7uM // 4x6s.pdf (11-mer) +4y59 1.22 2015 5.24 Kd=5.8uM // 4y59.pdf (T21) +5d6q 1.50 2015 5.24 IC50=5.8uM // 5d6p.pdf (57V) +1okw 2.50 2003 5.25 IC50=5.6uM // 1okw.pdf (7-mer) +2bfr 2.50 2004 5.25 Kd=5.63uM // 2bfr.pdf (ADP) +2pv3 3.39 2007 5.25 Kd=5.57uM // 2pv2.pdf (12-mer) +2xl2 2.40 2010 5.25 Kd=5.6uM // 2xl2.pdf (14-mer) +2xl3 2.70 2010 5.25 Kd=5.6uM // 2xl2.pdf (14-mer) +3pj3 1.85 2011 5.25 IC50=5.6uM // 3pix.pdf (04L) +3r24 2.00 2011 5.25 Kd=5.59uM // 3r24.pdf (SAM) +3tdj 1.95 2011 5.25 Kd=5.6uM // 3tdj.pdf (3TJ) +3u1i 2.30 2011 5.25 Ki=5.6uM // 3u1i.pdf (5-mer) +4flk 1.47 2012 5.25 IC50=5.58uM // 4fli.pdf (Y10) +4j2c 1.80 2013 5.25 Kd=5.6uM // 4j2c.pdf (17-mer) +4pkv 2.50 2014 5.25 IC50=5.6uM // 4pkr.pdf (30R) +1v0o 1.90 2004 5.26 IC50=5.50uM // 1v0o.pdf (INR) +1w4q 1.68 2005 5.26 Ki=5.5uM // 1w4q.pdf (UMF) +2brn 2.80 2005 5.26 IC50=5.5uM // 2brn.pdf (DF1) +2oz6 2.80 2008 5.26 Kd=5.5uM // 2oz6.pdf (CMP) +2qft 1.55 2007 5.26 Ki=5.5uM // 2qfq.pdf (GPJ) +2vcb 2.20 2008 5.26 Kd=5.5uM // 2vc9.pdf (OAN) +3n9s 1.85 2010 5.26 Kd=5.5uM // 3n9r.pdf (TD4) +3sb0 2.20 2012 5.26 IC50=5.5uM // 3s9i.pdf (I93) +3twx 1.80 2011 5.26 Kd=5.5uM // 3twr.pdf (16-mer) +4jaj 2.70 2013 5.26 IC50=5.54uM // 4jai.pdf (XU1) +4l1u 2.42 2013 5.26 Kd=5.45uM // 4l1u.pdf (13-mer) +4omj 1.60 2015 5.26 Kd=5.44uM // 4omj.pdf (2TX) +4qz5 2.80 2015 5.26 IC50=5.452uM // 4qux.pdf (04C) +4r5x 1.85 2014 5.26 Ki=5.5uM // 4r5t.pdf (R5X) +4w9g 2.70 2014 5.26 Kd=5.53uM // 4w9c.pdf (3JV) +5akz 2.18 2015 5.26 IC50=5.49uM // 5ai0.pdf (6NX) +5c7c 2.32 2015 5.26 IC50=5.5uM // 5c0k.pdf (4YC) +1qca 2.20 1995 5.27 Ki=5.4uM // 1qca.pdf (FUA) +2az5 2.10 2005 5.27 Kd=5.36uM // 2az5.pdf (307) +2lsv NMR 2013 5.27 Kd=5.41uM // 2lsv.pdf (9-mer) +2x7u 2.12 2010 5.27 Ki=5340nM // 2x7s.pdf (WZA) +3bmo 1.60 2008 5.27 Ki=5.4uM // 3bmc.pdf (AX4) +3chp 2.10 2008 5.27 IC50=5400nM // 3cho.pdf (4BO) +3g2u 2.30 2009 5.27 Kd=5.4uM // 3g2u.pdf (13-mer) +3sz9 2.10 2011 5.27 IC50=5.4uM // 3sz9.pdf (I3E) +3tkw 1.55 2012 5.27 Kd=5.4uM // 3tkg.pdf (017) +3zrc 2.90 2012 5.27 Kd=5.4uM // 3zrc.pdf (L8B) +4jfs 2.00 2013 5.27 Ki=5.4uM // 4jfs.pdf (16Z) +4pl4 3.00 2014 5.27 IC50=5.4uM // 4pl3.pdf (31K) +4r6w 1.59 2014 5.27 Kd=5.4uM // 4r6w.pdf (SAH) +4r6x 2.55 2014 5.27 Kd=5.4uM // 4r6w.pdf (SAH) +4yzm 3.00 2015 5.27 IC50=5.38uM // 4yzm.pdf (4K4) +1b46 1.80 1999 5.28 Kd=5200nM // 1b46.pdf (3-mer) +1ckb 1.90 1995 5.28 Kd=5.2uM // 1ckb.pdf (10-mer) +1f5l 2.10 2001 5.28 Ki=5.3uM // 1f5l.pdf (AMR) +1kfy 3.60 2002 5.28 Ki=5.2uM // 1kfy.pdf (BRS) +1s5q NMR 2004 5.28 Kd=5.2uM // 1s5q.pdf (16-mer) +2uw4 2.00 2007 5.28 IC50=5.2uM // 2uw3.pdf (L15) +2vip 1.72 2008 5.28 IC50=5.2uM // 2vin.pdf (L1R) +2x2l 2.00 2010 5.28 IC50=5.3uM // 2x2k.pdf (X2L) +2yjq 2.25 2011 5.28 Ki=5.2uM // 2yjq.pdf (3-mer) +3bbf 1.70 2008 5.28 Kd=5.2uM // 3bbb.pdf (GDP) +3coj 3.21 2008 5.28 Kd=5.2uM // 3coj.pdf (13-mer) +3hxc 1.95 2009 5.28 IC50=5.2uM // 3hxb.pdf (BD6) +3o5x 2.00 2010 5.28 Ki=5.2uM // 3o5x.pdf (JZG) +3t4h 1.65 2012 5.28 IC50=5.2uM // 3t3y.pdf (MD5) +3zmh 2.30 2013 5.28 IC50=5.267uM // 3zmh.pdf (L62) +4e70 1.61 2013 5.28 Kd=5.26uM // 4e70.pdf (N7I) +4gxl 2.02 2013 5.28 Kd=5.2uM // 4gxl.pdf (14-mer) +4j46 1.42 2013 5.28 Ki=5.24uM // 4j44.pdf (4-mer) +4n9b 2.86 2014 5.28 Kd=5.2uM // 4n9b.pdf (2HH) +5e0m 1.65 2015 5.28 Kd=5.2uM // 5e0l.pdf (13-mer) +1c88 1.80 2000 5.29 Ki=5.1uM // 1c88.pdf (OTA) +1wum NMR 2005 5.29 IC50=5.1uM // 1wum.pdf (NP2) +2wc4 1.70 2009 5.29 Kd=5.1uM // 2wbg.pdf (AMF) +2xzw 1.95 2010 5.29 Kd=5.1uM // 2xul.pdf (AKG) +3che 2.05 2008 5.29 IC50=5.1uM // 3ch9.pdf (VRG) +3pcu 2.00 2011 5.29 Kd=5.08uM // 3pcu.pdf (LX8) +4fll 1.50 2012 5.29 IC50=5.14uM // 4fli.pdf (YZ6) +4mhs 2.00 2014 5.29 Ki=5.14uM // 4mho.pdf (26Q) +4u0g 3.20 2014 5.29 IC50=5.1uM // 4u0g.pdf (7-mer) +4wy1 1.98 2015 5.29 IC50=5.1uM // 4wy1.pdf (3VO) +1a69 2.10 1998 5.30 Ki=5uM // 1a69.pdf (FMB) +1di9 2.60 2000 5.30 IC50=5uM // 1di9.pdf (MSQ) +1g9a 2.10 2002 5.30 IC50=5uM // 1g9a.pdf (BAB) +1g9b 2.00 2002 5.30 IC50=5uM // 1g9b.pdf (BAB) +1g9c 2.35 2002 5.30 IC50=5uM // 1g9c.pdf (BAB) +1g9d 2.20 2002 5.30 IC50=5uM // 1g9d.pdf (BAB) +1h6h 1.70 2001 5.30 Kd=5.0uM // 1h6h.pdf (PIB) +1jg0 2.00 2002 5.30 IC50=5.0uM // 1jg0.pdf (DDT) +1o0f 1.50 2003 5.30 Ki=5uM // 1o0f.pdf (A3P) +1p4u 2.20 2003 5.30 Kd=5uM // 1p4u.pdf (13-mer) +1pdq 1.76 2003 5.30 Kd=5uM // 1pdq.pdf (18-mer) +1pr1 2.30 2003 5.30 Ki=5uM // 1pr1.pdf (FMB) +1srg 1.80 1994 5.30 Kd=5uM // 1srg.pdf (MHB) +1v2h 2.70 2004 5.30 IC50=5uM // 1v2h.pdf (GUN) +1vyq 2.40 2005 5.30 Ki=4.98uM // 1vyq.pdf (DUX) +1w0x 2.20 2005 5.30 IC50=5uM // 1w0x.pdf (OLO) +1xbb 1.57 2004 5.30 Ki=5.0uM // 1xbb.pdf (STI) +1yxd 2.00 2005 5.30 Ki=5uM // 1yxd.pdf (LYS) +2fsa 1.90 2006 5.30 Kd=5.0uM // 2f6j.pdf (15-mer) +2gph 1.90 2006 5.30 Kd=5uM // 2gph.pdf (16-mer) +2ke1 NMR 2009 5.30 Kd=5uM // 2ke1.pdf (10-mer) +2m3o NMR 2013 5.30 Kd~5uM // 2m3o.pdf (11-mer) +2o1v 2.45 2007 5.30 Kd=5uM // 2o1u.pdf (ADP) +2oyk 1.50 2007 5.30 Ki=5uM // 2oyk.pdf (9MR) +2q7q 1.60 2007 5.30 Kd=5uM // 2hj4.pdf (C2B) +2vj1 2.25 2008 5.30 IC50=5uM // 2v6n.pdf (XP1) +2vk6 1.50 2008 5.30 Ki=5uM // 2vk6.pdf (DAN) +2ww0 2.80 2009 5.30 Ki=5uM // 2wvz.pdf (SWA) +2zxb 2.61 2009 5.30 Ki=5.0uM // 2zwz.pdf (ZXB) +3b9s 1.80 2008 5.30 IC50=5uM // 3b9s.pdf (RW1) +3btr 2.60 2008 5.30 Kd=5uM // 3btr.pdf (15-mer) +3ckr 2.70 2008 5.30 Ki=5.001uM // 3ckp.pdf (009) +3cpc 2.40 2008 5.30 IC50=5uM // 3cp9.pdf (C52) +3ebb 1.90 2009 5.30 Kd=5uM // 3ebb.pdf (10-mer) +3elj 1.80 2008 5.30 IC50=5uM // 3ekn.pdf (GS7) +3eql 2.70 2008 5.30 IC50=4.99uM // 3eql.pdf (MXP) +3gpo 1.90 2009 5.30 Kd=5uM // 3gpo.pdf (APR) +3hs8 1.90 2010 5.30 Kd=5uM // 3hs8.pdf (12-mer) +3jzf 2.13 2009 5.30 IC50=5uM // 3jzf.pdf (JZK) +3jzi 2.31 2009 5.30 IC50=5uM // 3jzi.pdf (JZL) +3p8h 2.55 2010 5.30 Kd=5uM // 3p8h.pdf (P8H) +3p9l 2.00 2011 5.30 Kd=5uM // 3p9l.pdf (8-mer) +3pgl 2.35 2011 5.30 Ki=5uM // 3pgl.pdf (RZX) +3ppo 2.70 2011 5.30 Kd=5uM // 3ppo.pdf (DCK) +3q2a 1.99 2011 5.30 Ki~5uM // 3q14.pdf (PAB) +3r8u 2.00 2012 5.30 IC50=5uM // 3qqk.pdf (Z31) +3ri1 2.10 2011 5.30 Kd=5uM // 3rhx.pdf (3RH) +3upv 1.60 2012 5.30 Kd=5uM // 3upv.pdf (7-mer) +4dhu 1.67 2013 5.30 IC50=5uM // 3t0l.pdf (0KH) +4dx9 2.99 2013 5.30 Kd=5.0uM // 4dx8.pdf (15-mer) +4e5i 2.94 2012 5.30 Ki=5.01uM // 4e5f.pdf (0N9) +4emt 1.50 2012 5.30 Kd~5uM // 4emt.pdf (C2E) +4jvi 2.90 2013 5.30 IC50=5uM // 4jvd.pdf (QZN) +4mic 2.45 2014 5.30 Ki=4.98uM // 4mho.pdf (26Y) +4nuf 2.80 2014 5.30 IC50=5uM // 4nuf.pdf (16-mer) +4o55 2.24 2014 5.30 IC50=5.03uM // 4o0j.pdf (LF9) +4ob0 1.20 2014 5.30 Ki=5.0uM // 4ob0.pdf (PBC) +4oem 1.52 2015 5.30 Ki=5.0uM // 4oel.pdf (2-mer) +4x1q 2.28 2015 5.30 Kd=5.04uM // 4x1n.pdf (10-mer) +4xsy 4.01 2015 5.30 Ki~5uM // 4xsx.pdf (42T) +4xue 2.30 2015 5.30 IC50>5000nM // 4xuc.pdf (43J) +5a85 1.72 2015 5.30 IC50=5.01uM // 5a81.pdf (78J) +5ajp 1.65 2015 5.30 Kd=5uM // 5ajn.pdf (17-mer) +5bwb 2.57 2015 5.30 Ki=5uM // 5bwb.pdf (4VV) +5dah 2.61 2015 5.30 Kd=5uM // 5dah.pdf (11-mer) +1hk4 2.40 2003 5.31 Kd=4.9uM // 1hk4.pdf (T44) +1mfd 2.10 1994 5.31 Kd=4.9uM // 1mfd.pdf (3-mer) +3fcb 1.80 2009 5.31 IC50=4.9uM // 3fc8.pdf (IFB) +3m53 1.85 2010 5.31 Kd=4.9uM // 3m53.pdf (11-mer) +3v2o 1.89 2012 5.31 Kd=4.9uM // 3uxg.pdf (19-mer) +4m3f 2.00 2014 5.31 IC50=4.9uM // 4m3b.pdf (2D1) +4mzk 1.82 2013 5.31 IC50=4.9uM // 4mzj.pdf (19-mer) +4or6 2.29 2015 5.31 Kd=4.9uM // 4or6.pdf (GDP) +4u1b 1.89 2015 5.31 Ki=4.9uM // 4u1b.pdf (Q08) +4wvt 1.96 2015 5.31 IC50=4.87uM // 4wvs.pdf (6-mer) +4x6k 1.94 2015 5.31 IC50=4.87uM // 4x47.pdf (3XR) +1al8 2.20 1997 5.32 Ki=4.8uM // 1al8.pdf (DHP) +1lvu 2.05 2003 5.32 Kd=4.8uM // 1lvu.pdf (9PP) +1mqj 1.65 2003 5.32 IC50=4.76uM // 1mqj.pdf (HWD) +1oim 2.15 2003 5.32 Kd=4.8uM // 1oim.pdf (NOJ) +1y20 1.40 2005 5.32 Ki=4.8uM // 1y20.pdf (1AC) +2f6z 1.70 2005 5.32 IC50=4.8uM // 2f6z.pdf (UN5) +2w9r 1.70 2009 5.32 Kd=4.8uM // 2w9r.pdf (11-mer) +3rpy 1.90 2012 5.32 IC50=4.8uM // 3qqk.pdf (27Z) +3sqq 1.85 2012 5.32 IC50=4.8uM // 3qqk.pdf (99Z) +3tv5 2.80 2011 5.32 Kd=4.8uM // 3tv5.pdf (RCP) +3uig 2.40 2012 5.32 Kd=4.8uM // 3uig.pdf (15-mer) +3v3m 1.96 2013 5.32 IC50=4.8uM // 3v3m.pdf (0EN) +4h2j 1.81 2012 5.32 IC50=4.8uM // 3sgt.pdf (0YU) +4hbw 1.69 2012 5.32 IC50=4.8uM // 4e96.pdf (14Z) +4ipi 1.75 2013 5.32 Kd=4.8uM // 4ipi.pdf (LMR) +4qag 1.71 2014 5.32 IC50=4.8uM // 4qag.pdf (F95) +4r07 2.00 2015 5.32 Kd=4.8uM // 4r07.pdf (UCG) +4us3 2.10 2014 5.32 Kd=4.8uM // 4us3.pdf (TRP) +4us4 2.60 2014 5.32 Kd=4.8uM // 4us3.pdf (TRP) +4xjr 3.00 2015 5.32 IC50=4.8uM // 4xjr.pdf (OEL) +2c80 2.30 2006 5.33 Kd=4.7uM // 2c80.pdf (GTX) +3arx 1.16 2011 5.33 Kd=4.7uM // 3arp.pdf (POY) +3ftq 2.90 2009 5.33 Kd=4.7uM // 3ftq.pdf (GNP) +3gjq 2.60 2009 5.33 Ki=4.7uM // 3gjq.pdf (5-mer) +3hxe 1.95 2009 5.33 IC50=4.7uM // 3hxb.pdf (BD8) +3ml4 2.60 2010 5.33 Kd=4.7uM // 3ml4.pdf (13-mer) +3ozs 1.44 2011 5.33 Ki=4645nM // 3nw9.pdf (OZS) +3q1x 1.59 2011 5.33 Ki=4.7uM // 3p47.pdf (SER) +3rzi 1.95 2012 5.33 Kd=4.7uM // 3rzi.pdf (TRP) +3wi6 2.99 2013 5.33 IC50=4.7uM // 3wi6.pdf (YRZ) +4b3u 1.80 2012 5.33 IC50=4.7uM // 4arw.pdf (NWL) +4giu 1.67 2013 5.33 Ki=4.7uM // 4giu.pdf (636) +4mcd 1.55 2013 5.33 IC50=4.7uM // 4mcb.pdf (22L) +4mep 1.85 2013 5.33 IC50=4.7uM // 4men.pdf (24Y) +4xy9 1.83 2015 5.33 Kd=4651nM // 4xy8.pdf (43U) +1aqc 2.30 1997 5.34 Kd=4.56uM // 1aqc.pdf (10-mer) +1hee 1.75 2001 5.34 Ki=4.6uM // 1hee.pdf (LHY) +1jwu 2.30 2003 5.34 Kd=4.6uM // 1jwm.pdf (13-mer) +1k06 1.80 2001 5.34 Ki=4.6uM // 1k06.pdf (BZD) +1k08 2.26 2001 5.34 Ki=4.6uM // 1k08.pdf (BZD) +1zgi 2.20 2005 5.34 Ki=4.6uM // 1zgi.pdf (382) +2qnb 1.80 2008 5.34 Ki=4.6uM // 2qnb.pdf (BZD) +3atv 1.58 2011 5.34 Kd=4610nM // 3atu.pdf (ADP) +3efs 2.30 2009 5.34 Kd=4.6uM // 3efr.pdf (ATP) +3hkq 1.70 2009 5.34 Ki=4.55uM // 3hkq.pdf (1SD) +3k4q 2.20 2010 5.34 Ki=4.6uM // 3k4q.pdf (IHS) +3kqt 2.40 2010 5.34 Kd=4.6uM // 3kpj.pdf (ES7) +3nee 1.55 2010 5.34 Kd=4.6uM // 3nee.pdf (B72) +3nrz 1.80 2010 5.34 Kd=4.6uM // 3nrz.pdf (HPA) +3qiy 2.30 2011 5.34 Ki=4.6uM // 3qiy.pdf (QI1) +3v3v 2.70 2012 5.34 IC50=4.6uM // 3v3v.pdf (MYU) +3vb5 1.95 2012 5.34 IC50=4.6uM // 3vb4.pdf (5-mer) +3vv7 2.10 2012 5.34 IC50=4.6uM // 3vv6.pdf (0B1) +3zyr 1.65 2012 5.34 Kd=4.6uM // 3zyr.pdf (4-mer) +4j06 2.00 2013 5.34 IC50=4.6uM // 4iz0.pdf (1JG) +4mg5 2.05 2014 5.34 Kd=4.53uM // 4mg5.pdf (27E) +4o78 1.34 2014 5.34 IC50=4.6uM // 4o70.pdf (SAV) +4wrq 2.41 2015 5.34 Kd=4.6uM // 4wrq.pdf (18-mer) +1ql9 2.30 2000 5.35 Ki=4.45uM // 1ql9.pdf (ZEN) +1wb0 1.65 2005 5.35 IC50=4.5uM // 1wb0.pdf (RAG) +2fxv 2.05 2006 5.35 Kd=4.5uM // 2fxv.pdf (5GP) +2gkl 1.86 2007 5.35 Ki=4.5uM // 2gkl.pdf (PD2) +2gqn 1.80 2007 5.35 IC50=4.5uM // 2fq6.pdf (BLP) +2h13 1.58 2006 5.35 Kd=4.5uM // 2h13.pdf (10-mer) +2ltz NMR 2012 5.35 Kd=4.5uM // 2ltv.pdf (15-mer) +2xyu 2.12 2011 5.35 IC50=4.5uM // 2xyu.pdf (Q9G) +3bc4 1.82 2008 5.35 Ki=4.5uM // 3bc4.pdf (LLG) +3e9b 2.15 2008 5.35 Ki=4.5uM // 3e6k.pdf (S2C) +3g8e 3.00 2009 5.35 Kd=4.5uM // 3g8e.pdf (IS1) +3hkn 1.80 2009 5.35 Ki=4.51uM // 3hkn.pdf (MFS) +3r8i 2.30 2012 5.35 Kd=4.5uM // 3r8i.pdf (XCX) +3v2x 1.85 2012 5.35 Kd=4.5uM // 3uxg.pdf (11-mer) +4b9h 2.10 2013 5.35 Kd=4.5uM // 4b9h.pdf (4NAG) +4blb 2.80 2013 5.35 Kd=4.47uM // 4blb.pdf (17-mer) +4ef4 2.15 2012 5.35 Kd=4.42uM // 4ef4.pdf (C2E) +4ep2 1.90 2012 5.35 Kd=4.43uM // 4ep2.pdf (8-mer) +4ie2 2.21 2013 5.35 IC50=4.5uM // 4ie1.pdf (1EC) +4k6w 1.50 2014 5.35 IC50=4.5uM // 4k6t.pdf (1P0-18D) +4k76 1.75 2014 5.35 Ki=4.5uM // 4joe.pdf (10-mer) +4lkd 2.31 2013 5.35 Kd=4.5uM // 4lkd.pdf (4-mer) +4rcp 1.60 2014 5.35 IC50=4.42uM // 4rcp.pdf (5-mer) +4wgi 1.85 2014 5.35 IC50=4.5uM // 4wgi.pdf (3M6) +4yef 1.72 2015 5.35 Kd=4.44uM // 4yee.pdf (4CQ) +4yx9 1.75 2015 5.35 Ki=4.5uM // 4yx9.pdf (4HY) +1adl 1.60 1994 5.36 Kd=4.4uM // 1adl.pdf (ACD) +1oy7 2.70 2003 5.36 Ki=4.4uM // 1oy7.pdf (9-mer) +1w6y 2.10 2005 5.36 Kd=4.4uM // 1w6y.pdf (EQU) +1yvz 2.20 2005 5.36 IC50=4.4uM // 1yvz.pdf (JPC) +2nng 1.20 2007 5.36 Kd=4.4uM // 2nmx.pdf (ZYX) +2qaf 1.95 2008 5.36 IC50=4.4uM // 2q8z.pdf (U5P) +2qlj 2.60 2007 5.36 Ki=4.4uM // 2ql5.pdf (5-mer) +2qn3 1.96 2008 5.36 Ki=4.4uM // 2qn3.pdf (F55) +3bv9 1.80 2008 5.36 Ki=4.4uM // 3bv9.pdf (6-mer) +3ldq 1.90 2011 5.36 Ki=4.32uM // 3ldl.pdf (3P1) +3mf5 2.00 2010 5.36 Kd=4.32uM // 3mf5.pdf (HJZ) +3ncq 1.24 2010 5.36 Kd=4.4uM // 3ncq.pdf (ATP) +3u3z 1.50 2012 5.36 Kd=4.4uM // 3szm.pdf (4-mer) +4c1d 1.20 2014 5.36 IC50=4.4uM // 4c1c.pdf (X8Z) +4el9 1.55 2012 5.36 IC50=4.37uM // 3ubd.pdf (AFE) +4hby 1.59 2012 5.36 IC50=4.4uM // 4e96.pdf (13F) +4kod 2.96 2013 5.36 Kd=4.37uM // 4kln.pdf (ADP) +4pyq 1.39 2014 5.36 IC50=4.4uM // 4p7k.pdf (2X1) +4qwi 2.60 2015 5.36 IC50=4.401uM // 4qux.pdf (3BV) +1gpk 2.10 2002 5.37 Ki=4.3uM // 1gpk.pdf (HUP) +1sgu 1.90 2004 5.37 Ki=4235nM // 1sgu.pdf (MK1) +2glm 2.60 2007 5.37 Ki=4.3uM // 2gll.pdf (SCB) +2h2d 1.70 2006 5.37 Kd=4.3uM // 2h2d.pdf (18-mer) +2hj4 1.80 2007 5.37 Kd=4.29uM // 2hj4.pdf (PNZ) +2oc1 2.70 2007 5.37 Ki=4.3uM // 2obo.pdf (HU2) +3chf 1.95 2008 5.37 IC50=4.3uM // 3ch9.pdf (URG) +3lqj 1.90 2010 5.37 Kd=4.3uM // 3lqi.pdf (9-mer) +3qt6 2.05 2011 5.37 Ki=4.3uM // 3qt6.pdf (2P0) +3wmb 2.70 2014 5.37 Ki=4.28uM // 3wmb.pdf (NF1) +4dpy 2.14 2012 5.37 Ki=4.3uM // 4dpt.pdf (2P0) +4du8 2.10 2012 5.37 Ki=4.3uM // 4dpt.pdf (2P0) +4el5 2.00 2012 5.37 Ki=4.3uM // 4ej2.pdf (D1M) +4g0k 2.56 2012 5.37 Kd=4.3uM // 4g0k.pdf (0VS) +4lke 1.65 2013 5.37 Kd=4.3uM // 4lkd.pdf (4-mer) +4lkf 1.64 2013 5.37 Kd=4.3uM // 4lkd.pdf (4-mer) +4oow 2.57 2014 5.37 IC50=4.3uM // 4oow.pdf (CAQ) +4xc2 1.90 2015 5.37 Kd=4.3uM // 4xc2.pdf (11-mer) +1g3e 1.80 2001 5.38 Ki=4.2uM // 1g3e.pdf (109) +1hs6 1.95 2001 5.38 IC50=4.2uM // 1hs6.pdf (BES) +1ke0 2.30 2002 5.38 Ki=4.2uM // 1ke0.pdf (CVB) +1thr 2.30 1994 5.38 IC50=4.2uM // 1thr.pdf (13-mer) +2h2j 2.45 2006 5.38 Kd=4.2uM // 2h2j.pdf (SFG) +2lty NMR 2012 5.38 Kd=4.2uM // 2ltv.pdf (15-mer) +2m0o NMR 2013 5.38 Kd=4.2uM // 2m0o.pdf (11-mer) +2ohu 2.35 2007 5.38 IC50=4.2uM // 2ohp.pdf (IP7) +2qhd 1.95 2007 5.38 Kd=4.2uM // 2qhd.pdf (DAO) +2vd7 2.25 2007 5.38 IC50=4.2uM // 2vd7.pdf (PD2) +2xke 2.20 2010 5.38 IC50=4.2uM // 2xk3.pdf (WI2) +3e85 1.95 2009 5.38 Kd=4.2uM // 3e85.pdf (BSU) +3sw9 3.05 2011 5.38 Kd=4.2uM // 3svm.pdf (12-mer) +3tif 1.80 2012 5.38 Kd=4.2uM // 3tif.pdf (ADP) +3tww 2.00 2011 5.38 Kd=4.2uM // 3twr.pdf (16-mer) +3ud8 2.37 2012 5.38 Kd=4.13uM // 3ud7.pdf (GNX-IDY) +3zyb 2.29 2011 5.38 Kd=4.2uM // 3zyb.pdf (4-mer) +4ebv 1.67 2012 5.38 IC50=4.2uM // 4ebv.pdf (0O7) +4f7v 1.73 2012 5.38 Kd=4.16uM // 4f7v.pdf (J1D) +4hlw 2.50 2013 5.38 IC50=4.2uM // 4hlw.pdf (17W) +4kz0 2.87 2013 5.38 IC50=4.2uM // 4kz0.pdf (1UJ) +4qvw 3.00 2015 5.38 IC50=4.138uM // 4qux.pdf (BO2) +4umq 2.60 2014 5.38 IC50=4.2uM // 4d2p.pdf (B5S) +1hy7 1.50 2002 5.39 IC50=4.09uM // 1hy7.pdf (MBS) +1kyn 3.50 2002 5.39 IC50=4.1uM // 1kyn.pdf (KTP) +1qbv 1.80 1999 5.39 Ki=4100nM // 1qbv.pdf (PPX) +1uyi 2.00 2004 5.39 IC50=4.1uM // 1uyi.pdf (PUZ) +2h6b 2.20 2006 5.39 Kd=4.1uM // 2h6b.pdf (3C4) +2ltx NMR 2012 5.39 Kd=4.1uM // 2ltv.pdf (15-mer) +2v22 2.60 2008 5.39 IC50=4.1uM // 2v22.pdf (C35) +2wic 2.05 2010 5.39 Kd=4.1uM // 2wib.pdf (GNP) +2xpa 1.90 2011 5.39 IC50=4.1uM // 2xp3.pdf (4G5) +3e37 1.80 2009 5.39 IC50=4.05uM // 3e30.pdf (ED5) +3fc8 1.85 2009 5.39 IC50=4.1uM // 3fc8.pdf (IFA) +3fzc 2.00 2010 5.39 Ki=4.1uM // 3fv7.pdf (MXF) +3hkt 2.36 2009 5.39 Ki=4.1uM // 3hkt.pdf (2SD) +3hxb 2.25 2009 5.39 IC50=4.1uM // 3hxb.pdf (BD5) +3m1k 1.35 2010 5.39 Ki=4.1uM // 3m1k.pdf (BEW) +3so6 1.37 2012 5.39 Kd=4.1uM // 3so6.pdf (14-mer) +3tgs 2.70 2012 5.39 Kd=4.1uM // 3tgs.pdf (NBD) +3vjt 2.00 2012 5.39 IC50=4.1uM // 3vjs.pdf (10R) +4btm 2.54 2013 5.39 Kd=4.1uM // 4btj.pdf (F8E) +4cl6 2.41 2015 5.39 Kd=4.05uM // 4cl6.pdf (7SB) +4ej8 2.35 2013 5.39 Kd=4.1uM // 4ej8.pdf (1F1) +4hxr 1.53 2013 5.39 IC50=4.1uM // 4hxk.pdf (1A4) +4hxs 1.43 2013 5.39 IC50=4.1uM // 4hxk.pdf (1A3) +4z88 2.09 2015 5.39 Kd=4.1uM // 4z88.pdf (17-mer) +5e1d 1.45 2015 5.39 Kd=4.1uM // 5e1b.pdf (6-mer) +1bp0 2.40 2000 5.40 Kd=4.0uM // 1bp0.pdf (UMP) +1bq3 2.70 1998 5.40 Ki=4uM // 1bq3.pdf (IHP) +1f8b 1.80 2001 5.40 Ki=4.0uM // 1f8b.pdf (DAN) +1m7i 2.50 2003 5.40 Kd=4.0uM // 1m7i.pdf (5-mer) +1mmr 2.40 1996 5.40 Ki=4.0uM // 1mmr.pdf (SRS) +1mxu 1.80 2003 5.40 IC50=4.0uM // 1mxu.pdf (BWD) +1my3 1.75 2003 5.40 IC50=4.0uM // 1my3.pdf (BWD) +1nym 1.20 2003 5.40 Ki=4.0uM // 1nym.pdf (CXB) +1ow6 2.35 2003 5.40 Kd=4uM // 1ow6.pdf (13-mer) +1ow7 2.60 2003 5.40 Kd=4uM // 1ow6.pdf (13-mer) +1ow8 2.85 2003 5.40 Kd=4uM // 1ow6.pdf (13-mer) +1pz5 1.80 2003 5.40 Kd=4uM // 1pz5.pdf (8-mer) +1r9l 1.59 2004 5.40 Kd=4uM // 1r9l.pdf (BET) +1t1r 2.30 2004 5.40 IC50=4uM // 1t1r.pdf (IMB) +1trd 2.50 1993 5.40 Ki=4uM // 1trd.pdf (PGH) +1tv6 2.80 2004 5.40 IC50=4uM // 1tv6.pdf (CP9) +1uu9 1.95 2004 5.40 IC50=4uM // 1uu9.pdf (BI3) +1uvs 2.80 1997 5.40 Ki=4uM // 1uvs.pdf (I11) +1yi3 2.50 2005 5.40 IC50=4.0uM // 1yi3.pdf (LY2) +2c1p 2.00 2006 5.40 Kd=4uM // 2c1p.pdf (FNZ) +2f35 1.87 2006 5.40 Kd=3.94uM // 2f35.pdf (UBC) +2g24 1.90 2006 5.40 IC50=4uM // 2g24.pdf (7IG) +2i80 2.19 2006 5.40 Ki=4uM // 2i80.pdf (G1L) +2jdm 1.70 2007 5.40 Kd=3.96uM // 2jdm.pdf (MFU) +2qg2 1.80 2008 5.40 Ki=4.0uM // 2qf6.pdf (A91) +2wzz 1.57 2010 5.40 IC50=4.0uM // 2wzx.pdf (ZX1) +3arr 1.65 2011 5.40 Kd=4.0uM // 3arp.pdf (PNX) +3b4p 1.70 2008 5.40 Kd=4.0uM // 3b4p.pdf (3B4) +3gwx 2.40 2000 5.40 IC50=4.0uM // 3gwx.pdf (EPA) +3ken 2.50 2010 5.40 IC50=4uM // 3ken.pdf (ZZD) +3l6h 2.30 2010 5.40 Kd=4uM // 3l6g.pdf (BET) +3m57 1.70 2010 5.40 Kd=4.0uM // 3m53.pdf (11-mer) +3pch 2.05 1998 5.40 Ki=4uM // 3pch.pdf (CHB) +3pma 2.20 2011 5.40 Kd=4uM // 3pma.pdf (SCR) +3qcl 2.40 2011 5.40 IC50=4.0uM // 3qce.pdf (NXV) +3rk5 2.00 2012 5.40 IC50=4.0uM // 3qqk.pdf (07Z) +4aph 1.99 2012 5.40 Ki=4.0uM // 4aph.pdf (8-mer) +4c5d 2.30 2014 5.40 Kd=4.0uM // 4c52.pdf (X0R) +4ij1 1.79 2013 5.40 Ki=4uM // 4giu.pdf (17C) +4jlh 2.09 2013 5.40 IC50=4.0uM // 4gvm.pdf (0L9) +4m3p 1.90 2014 5.40 Kd=4uM // 4m3p.pdf (HCS) +4nwd 2.60 2014 5.40 Ki=3.96uM // 4nwc.pdf (2QD) +4ozj 1.45 2014 5.40 Kd=4uM // 4ozj.pdf (ADP) +4ozn 2.60 2014 5.40 Kd=4uM // 4ozj.pdf (ATP) +4pin 1.90 2014 5.40 Kd=4uM // 4pin.pdf (AVI) +4rqz 2.40 2015 5.40 Kd=4.0uM // 4rqz.pdf (10-mer) +5fjw 2.80 2015 5.40 Kd=4uM // 5fjw.pdf (9-mer) +1dzm 1.93 2000 5.41 IC50=3.9uM // 1dzm.pdf (BZM) +1u2r 2.60 2004 5.41 Kd=3.9uM // 1u2r.pdf (GDP) +1xxe NMR 2004 5.41 Ki=3.9uM // 1xxe.pdf (TUX) +1y3a 2.50 2005 5.41 Kd=3.9uM // 1y3a.pdf (16-mer) +2aia 1.70 2005 5.41 IC50=3.9uM // 2aia.pdf (SB8) +2j47 1.98 2006 5.41 Ki=3.9uM // 2j47.pdf (GDV) +2mps NMR 2015 5.41 Kd=3.9uM // 2mps.pdf (16-mer) +3arn 1.80 2010 5.41 IC50=3.9uM // 3arn.pdf (MSJ) +3gqo 2.60 2009 5.41 Kd=3.9uM // 3gpo.pdf (APR) +3kai 1.90 2009 5.41 IC50=3.9uM // 3kab.pdf (4FI) +3tjh 2.12 2011 5.41 Kd=3.9uM // 3tf7.pdf (9-mer) +4dro 1.10 2012 5.41 IC50=3.9uM // 4drk.pdf (0MD) +4drp 1.80 2012 5.41 IC50=3.9uM // 4drk.pdf (0MD) +4fgt 2.00 2013 5.41 Kd=3.92uM // 4fgt.pdf (4-mer) +4kmd 1.70 2013 5.41 Kd=3.86uM // 4kmd.pdf (17-mer) +4lwt 1.60 2014 5.41 IC50=3.9uM // 4lwt.pdf (20Q) +4m3d 1.90 2014 5.41 IC50=3.9uM // 4m3b.pdf (2H2) +4tun 1.93 2014 5.41 Kd=3.87uM // 4tun.pdf (MVH) +4u6z 1.80 2015 5.41 Ki=3.9uM // 4u1b.pdf (Q07) +4uma 1.76 2014 5.41 Ki=3.9uM // 4uma.pdf (GZ3) +5cbs 1.80 2015 5.41 Kd=3.90uM // 5cbr.pdf (E42) +1abf 1.90 1993 5.42 Kd=3.8uM // 1abf.pdf (FCA/FCB) +1gja 1.56 2002 5.42 Ki=3.8uM // 1gja.pdf (135) +1h9z 2.50 2001 5.42 Kd=3.8uM // 1h9z.pdf (RWF) +1nu8 2.50 2003 5.42 Kd=3.8uM // 1nu8.pdf (3-mer) +1p28 1.70 2003 5.42 Kd=3.8uM // 1p28.pdf (HBS/HBR) +1r5n 2.90 2004 5.42 Kd=3.8uM // 1r5n.pdf (GDP) +1xot 2.34 2004 5.42 IC50=3.8uM // 1xot.pdf (VDN) +2a3w 2.20 2005 5.42 IC50=3.8uM // 2a3w.pdf (CPJ) +2qnz 2.30 2008 5.42 IC50=3.8uM // 2qnx.pdf (DFD) +2vpo 1.80 2008 5.42 Kd=3.8uM // 2vpn.pdf (6CS) +2wa8 2.15 2009 5.42 Kd=3.8uM // 2w9r.pdf (10-mer) +3l4t 1.90 2010 5.42 Ki=3.8uM // 3l4t.pdf (BJ1) +3ob1 2.20 2010 5.42 Kd=3.83uM // 3ob1.pdf (12-mer) +3qci 2.27 2011 5.42 IC50=3.8uM // 3qce.pdf (NX3) +3rl4 1.29 2011 5.42 IC50=3800nM // 3rl3.pdf (5GP) +4fev 1.89 2012 5.42 Ki=3.8uM // 4ej7.pdf (PP1) +4nxv 2.30 2013 5.42 Kd=3.8uM // 4nxu.pdf (GDP) +4uxj 3.00 2015 5.42 IC50=3.8uM // 4uxh.pdf (TTP) +1fq7 2.80 2000 5.43 Ki=3.74uM // 1fq7.pdf (5-mer) +1fw0 1.90 2000 5.43 Ki=3690nM // 1fw0.pdf (KAI) +1y98 2.50 2005 5.43 Kd=3.7uM // 1y98.pdf (12-mer) +2qln 2.15 2008 5.43 Ki=3.7uM // 2qln.pdf (F59) +2qu2 2.60 2008 5.43 IC50=3.7uM // 2qu2.pdf (251) +3ivv 1.25 2009 5.43 Kd=3.7uM // 3hqi.pdf (10-mer) +3k0k 2.70 2010 5.43 Ki=3.7uM // 3k05.pdf (4-mer) +3k5f 2.25 2010 5.43 IC50=3.7uM // 3k5d.pdf (AYH) +3ng4 1.73 2010 5.43 Kd=3.7uM // 3ng4.pdf (MAL-NAG) +3qlc 2.50 2011 5.43 Kd=3.7uM // 3qlc.pdf (15-mer) +3s7f 2.85 2011 5.43 Kd=3.7uM // 3s7b.pdf (13-mer) +4b60 1.83 2013 5.43 Kd=3.7uM // 4b60.pdf (17-mer) +4f5y 2.40 2012 5.43 Kd=3.70uM // 4f5y.pdf (C2E) +4ofb 3.05 2015 5.43 Kd=3.7uM // 4ofb.pdf (14-mer) +4p2t 2.15 2014 5.43 IC50=3.7uM // 4p2t.pdf (24Q) +4pnc 1.54 2014 5.43 IC50=3.7uM // 4pnc.pdf (7NP) +4pox 2.29 2014 5.43 Kd=3.7uM // 4pow.pdf (2W2) +4tmp 2.30 2014 5.43 Kd=3.7uM // 4tmp.pdf (11-mer) +4xta 2.50 2015 5.43 IC50=3.7uM // 4xta.pdf (DIF) +5e1o 2.00 2015 5.43 Kd=3.7uM // 5e1b.pdf (6-mer) +1a4q 1.90 1999 5.44 IC50=3.6uM // 1a4q.pdf (DPC) +1dzp 1.83 2000 5.44 IC50=3.6uM // 1dzp.pdf (BZQ) +1h0a 1.70 2002 5.44 Kd=3.6uM // 1h0a.pdf (I3P) +1ijr 2.20 2002 5.44 IC50=3.6uM // 1ijr.pdf (CC0) +1syi 2.10 2005 5.44 Ki=3590nM // 1syi.pdf (CPW) +2q6f 2.00 2008 5.44 Ki=3.6uM // 2q6f.pdf (3IH) +2wr8 1.77 2009 5.44 Ki=3.6uM // 2wr8.pdf (SAH) +3ggc 2.78 2009 5.44 Ki=3.6uM // 3gep.pdf (H26) +3gs7 1.80 2009 5.44 IC50=3.6uM // 3glz.pdf (8BD) +3lp7 2.04 2010 5.44 Kd=3.6uM // 3kv2.pdf (HAR) +3p2h 2.00 2011 5.44 Kd=3.6uM // 3p2h.pdf (NOO) +3pty 2.00 2010 5.44 Kd=3.65uM // 3pty.pdf (AFO) +3run 1.40 2012 5.44 Kd=3.6uM // 3rul.pdf (7-mer) +3u10 2.30 2011 5.44 Kd=3.6uM // 3u0z.pdf (CMP) +4bdk 3.30 2013 5.44 IC50=3.6uM // 4bda.pdf (RQQ) +4dju 1.80 2012 5.44 Ki=3.6uM // 4dju.pdf (0KK) +4fli 1.55 2012 5.44 IC50=3.59uM // 4fli.pdf (Y16) +4j26 2.30 2013 5.44 Ki=3.64uM // 4j24.pdf (12-mer) +4mgb 1.85 2014 5.44 Kd=3.67uM // 4mg5.pdf (XDH) +4osf 1.62 2014 5.44 IC50=3.6uM // 3wnr.pdf (4MT) +4qz1 3.00 2015 5.44 IC50=3.658uM // 4qux.pdf (04C) +4rsp 1.62 2015 5.44 Ki=3.6uM // 4rsp.pdf (5-mer) +4tju 1.57 2014 5.44 IC50=3.6uM // 4pml.pdf (CNQ) +2iko 1.90 2006 5.45 Kd=3571nM // 2iko.pdf (7IG) +3mi3 2.38 2010 5.45 Ki=3.56uM // 3mi3.pdf (LYS) +3my1 2.80 2010 5.45 IC50=3.58uM // 3my1.pdf (RFZ) +4mp2 1.75 2014 5.45 Kd=3570nM // 4mp2.pdf (PV1) +1anf 1.67 1997 5.46 Ki=3.5uM // 1anf.pdf (GLC-GLC) +1b4h 1.90 1998 5.46 Kd=3.44uM // 1b4h.pdf (3-mer) +1lf8 2.30 2002 5.46 Kd=3.5uM // 1lf8.pdf (12-mer) +1lv8 2.30 2003 5.46 Kd=3.5uM // 1lv8.pdf (9PP) +1nnk 1.85 2003 5.46 IC50=3.5uM // 1nnk.pdf (CE2) +1q65 2.10 2004 5.46 Ki=3.5uM // 1q65.pdf (BHB) +2cn8 2.70 2006 5.46 IC50=3.5uM // 2cn8.pdf (DBQ) +2fie 2.81 2006 5.46 IC50=3.5uM // 2fie.pdf (A74) +2gg9 1.05 2006 5.46 IC50=3.5uM // 2gg0.pdf (U16) +2y4k 2.45 2011 5.46 Kd=3.5uM // 2y4j.pdf (GDP) +3gbq NMR 1997 5.46 Kd=3.5uM // 2gbq.pdf (12-mer) +3piz 2.21 2011 5.46 IC50=3.5uM // 3pix.pdf (03C) +3s22 1.65 2011 5.46 IC50=3.5uM // 3s22.pdf (3S2) +4gw5 2.20 2013 5.46 Kd=3.5uM // 4gw1.pdf (12-mer) +4jft 2.10 2013 5.46 Ki=3.5uM // 4jfs.pdf (1KN) +4kot 1.55 2013 5.46 Kd=3.5uM // 4klv.pdf (CE3) +4mvn 1.70 2014 5.46 Ki=3.5uM // 4mvn.pdf (I1S) +4qz0 3.00 2015 5.46 IC50=3.502uM // 4qux.pdf (04C) +4zly 1.65 2015 5.46 IC50=3.5uM // 4z3v.pdf (4RU) +1g7f 1.80 2001 5.47 Ki=3.4uM // 1g7f.pdf (INZ) +1gi1 1.42 2002 5.47 Ki=3.4uM // 1gi1.pdf (BMZ) +1nlo NMR 1997 5.47 Kd=3.4uM // 1nlo.pdf (11-mer) +1o2s 1.65 2003 5.47 Ki=3.4uM // 1o2s.pdf (CR4) +1xh5 2.05 2005 5.47 Kd=3400nM // 1xh5.pdf (R68) +2hf8 2.10 2006 5.47 Kd=3.4uM // 2hf8.pdf (GSP) +2hz4 2.80 2007 5.47 IC50=3425nM // 2hyy.pdf (4ST) +2r0z 2.10 2007 5.47 Kd=3.4uM // 2ipu.pdf (6-mer) +2xde 1.40 2010 5.47 Kd=3.42uM // 2xde.pdf (1B0) +2y7p 1.85 2011 5.47 Kd=3.4uM // 2y7k.pdf (SAL) +3pd2 1.86 2010 5.47 Kd=3.4uM // 3pd2.pdf (A3S) +3t3y 2.00 2012 5.47 IC50=3.4uM // 3t3y.pdf (MD6) +4j77 1.76 2013 5.47 Kd=3.4uM // 4j73.pdf (6-mer) +4jmu 2.00 2013 5.47 IC50=3.4uM // 4jmu.pdf (1ML) +4n6g 2.14 2014 5.47 Kd=3.4uM // 4n6g.pdf (2GQ) +4n7j 1.67 2013 5.47 Kd=3.4uM // 4n5d.pdf (2GQ) +4n7m 2.12 2013 5.47 Kd=3.4uM // 4n5d.pdf (2GQ) +4qb3 .94 2015 5.47 Kd=3.4uM // 4qb3.pdf (30M) +4rrq 1.79 2015 5.47 Kd=3.4uM // 4rr6.pdf (A3S) +4x3e 2.30 2015 5.47 Kd=3.4uM // 4x3e.pdf (13-mer) +4xcb 1.60 2015 5.47 Kd=3.4uM // 4xac.pdf (HY0) +1g85 1.80 2002 5.48 Kd=3.3uM // 1g85.pdf (3OL) +1uh1 2.80 2003 5.48 Kd=3.3uM // 1uh1.pdf (NGA-AMG) +2cbv 1.95 2006 5.48 Kd=3.3uM // 2cbv.pdf (CGB) +2co0 2.25 2006 5.48 Kd=3.3uM // 2co0.pdf (15-mer) +2nww 3.20 2007 5.48 IC50=3.3uM // 2nwl.pdf (TB1) +2qic 2.10 2008 5.48 Kd=3.3uM // 2qic.pdf (12-mer) +2qyk 2.10 2008 5.48 IC50=3.3uM // 2qyk.pdf (NPV) +2wxd 1.60 2010 5.48 IC50=3.3uM // 2wxd.pdf (E18) +2zkj 2.00 2008 5.48 Kd=3.3uM // 2zkj.pdf (ADP) +3bxe 1.80 2008 5.48 Kd=3.34uM // 2okg.pdf (13P) +3d2r 2.03 2008 5.48 Kd=3.3uM // 2zkj.pdf (ADP) +3iw6 2.10 2009 5.48 Kd=3.29uM // 3iw5.pdf (PP0) +3m58 1.40 2010 5.48 Kd=3.3uM // 3m53.pdf (11-mer) +3qch 2.40 2011 5.48 IC50=3.3uM // 3qce.pdf (NX2) +3vp1 2.30 2012 5.48 IC50=3.3uM // 3vp1.pdf (04A) +3zdv 1.41 2013 5.48 Kd=3.3uM // 3zdv.pdf (F1A-MMA) +4c5w 1.70 2014 5.48 IC50=3.3uM // 4bg1.pdf (NM3) +4d2r 2.10 2015 5.48 IC50=3.3uM // 4d2r.pdf (DYK) +4ie4 2.50 2013 5.48 IC50=3.3uM // 4idz.pdf (8XQ) +4ifi 2.20 2013 5.48 Kd=3.34uM // 4ifi.pdf (6-mer) +4jfm 1.02 2013 5.48 Kd=3.3uM // 4jfi.pdf (1KZ) +4kp8 1.80 2013 5.48 Kd=3330nM // 4kni.pdf (E1G) +4n7h 1.70 2014 5.48 Kd=3.3uM // 4n7h.pdf (13-mer) +4oq6 1.81 2014 5.48 IC50=3.3uM // 4oq5.pdf (2UV) +4pf5 2.04 2014 5.48 Kd=3.3uM // 4pf5.pdf (M3N) +4qfg 3.46 2014 5.48 Kd=3.3uM // 4qfg.pdf (AMP) +4tmf 2.05 2015 5.48 IC50=3.3uM // 4tmf.pdf (JS2) +4x8p 2.20 2015 5.48 Kd=3.3uM // 4x8n.pdf (12-mer) +4y6r 1.90 2015 5.48 IC50=3.3uM // 4y67.pdf (RF7) +4ycu 2.10 2015 5.48 Kd=3.3uM // 4ycu.pdf (KRS) +5alx 2.23 2015 5.48 IC50=3.277uM // 5ai0.pdf (DUL) +1pot 1.80 1996 5.49 Kd=3.2uM // 1pot.pdf (SPD) +1pyn 2.20 2003 5.49 Ki=3.2uM // 1pyn.pdf (941) +1tys 1.80 1994 5.49 Kd=3.27uM // 1tys.pdf (TMP) +1uef 2.50 2004 5.49 Kd=3.2uM // 1uef.pdf (13-mer) +2h4k 2.30 2006 5.49 Ki=3.2uM // 2h4k.pdf (509) +2ioa 2.80 2006 5.49 Ki=3.2uM // 2ioa.pdf (GGA) +2o0u 2.10 2007 5.49 Ki=3.2uM // 2o0u.pdf (C0M) +2qtr 1.70 2008 5.49 Kd=3.2uM // 2qtn.pdf (NXX) +2r3y 2.50 2007 5.49 Kd=3.2uM // 2r3y.pdf (10-mer) +2uy5 1.60 2007 5.49 Ki=3.2uM // 2uy3.pdf (H35) +3bmq 1.70 2008 5.49 Ki=3.2uM // 3bmc.pdf (AX5) +3bvb 1.30 2008 5.49 Kd=3.2uM // 3bva.pdf (017) +3ga5 1.87 2009 5.49 Kd=3.2uM // 3ga5.pdf (RGG) +3h0b 2.70 2009 5.49 IC50=3.2uM // 3h0b.pdf (B35) +3hmp 2.30 2010 5.49 Kd=3.24uM // 3hmn.pdf (CX4) +3i73 2.40 2010 5.49 Kd=3.23uM // 3i4l.pdf (ADP) +3mvj 2.49 2010 5.49 IC50=3200nM // 3mv5.pdf (XFE) +3sgx 2.45 2012 5.49 IC50=3.2uM // 3sgt.pdf (0FW) +3t3g 2.40 2012 5.49 Ki=3.27uM // 3t3d.pdf (GPU) +3tz4 2.25 2012 5.49 Kd=3.2uM // 3tz4.pdf (03H) +4f6s 2.60 2013 5.49 Kd=3.24uM // 4f6s.pdf (0SQ) +4knx 1.90 2014 5.49 IC50=3.2uM // 4knr.pdf (1S9) +4lv3 1.42 2014 5.49 Ki=3.2uM // 4lv0.pdf (25N) +4tq3 2.41 2014 5.49 Kd=3.2uM // 4tq3.pdf (GPP) +4u7v 1.38 2015 5.49 Ki=3.2uM // 4u7q.pdf (3EN) +4uvb 2.80 2014 5.49 IC50=3.26uM // 4uv8.pdf (D51) +4w9f 2.10 2014 5.49 Kd=3.27uM // 4w9c.pdf (3JU) +4zs2 2.16 2015 5.49 IC50=3.23uM // 4zs2.pdf (FLU) +2ajb 2.75 2006 5.50 Ki=3.14uM // 2ajb.pdf (3-mer) +2y58 3.25 2011 5.50 Kd=3.16uM // 2y54.pdf (V38) +3c1n 2.72 2008 5.50 Kd=3.13uM // 3c1n.pdf (THR) +3lfn 2.28 2010 5.50 IC50=3160nM // 3lau.pdf (A27) +3tza 1.90 2011 5.50 Ki=3.15uM // 3tza.pdf (TZG) +4nni 2.64 2014 5.50 Kd=3.13uM // 4nni.pdf (VGL) +4rt0 1.80 2015 5.50 Kd=3.13uM // 4rt0.pdf (C2E) +1b2i NMR 1999 5.51 IC50=3.1uM // 1b2i.pdf (AMH) +1ggn 2.36 2000 5.51 Ki=3.1uM // 1ggn.pdf (GLS) +1t08 2.10 2004 5.51 Kd=3.1uM // 1t08.pdf (15-mer) +1xh3 1.48 2004 5.51 IC50=3.1uM // 1xh3.pdf (14-mer) +2gc8 2.20 2006 5.51 IC50=3.1uM // 2gc8.pdf (885) +2uym 2.11 2007 5.51 IC50=3.1uM // 2pg2.pdf (K03) +2wqp 1.75 2009 5.51 Ki=3.1uM // 2wqp.pdf (WQP) +3cn0 1.52 2008 5.51 IC50=3.08uM // 3cn0.pdf (LJ1) +3da9 1.80 2009 5.51 Kd=3.1uM // 3da9.pdf (44U) +3kgt 1.95 2010 5.51 Kd=3.1uM // 3kgt.pdf (GEN) +3qtq 1.80 2012 5.51 IC50=3.1uM // 3qqk.pdf (X35) +3qts 1.90 2012 5.51 IC50=3.1uM // 3qqk.pdf (X46) +3u51 2.24 2012 5.51 Kd=3.1uM // 3u4w.pdf (6-mer) +3vgc 1.67 1997 5.51 Ki=3.11uM // 3vgc.pdf (SRB) +4i9c 3.10 2013 5.51 Kd=3.1uM // 4i9c.pdf (5-mer) +4k55 1.91 2013 5.51 Kd=3.06uM // 4jkw.pdf (H6P) +4lz9 3.70 2013 5.51 Kd=3.1uM // 4lz9.pdf (RHQ) +4qwu 3.00 2015 5.51 IC50=3.120uM // 4qux.pdf (BO2) +4qxo 1.88 2014 5.51 Kd=3.12uM // 4qxo.pdf (1YE) +4qz3 2.80 2015 5.51 IC50=3.085uM // 4qux.pdf (04C) +4wz5 1.60 2015 5.51 IC50=3.1uM // 4wz5.pdf (3VU) +4zba 1.50 2015 5.51 Kd=3.09uM // 4f0c.pdf (GDS) +1a8i 1.78 1998 5.52 Ki=3.0uM // 1a8i.pdf (GLS) +1h07 1.85 2003 5.52 IC50=3uM // 1h07.pdf (MFP/MFQ) +1kc7 2.20 2002 5.52 Ki=3uM // 1kc7.pdf (PPR) +1lox 2.40 1998 5.52 Ki=3uM // 1lox.pdf (RS7) +1oe7 1.80 2003 5.52 Kd=3uM // 1oe7.pdf (GSH) +1oe8 1.65 2003 5.52 Kd=3uM // 1oe8.pdf (GSH) +1pyg 2.87 1994 5.52 Kd=3uM // 1pyg.pdf (AMP) +1tl9 1.80 2004 5.52 IC50=3.0uM // 1tl9.pdf (4-mer) +1xxi 4.10 2004 5.52 Kd=3.0uM // 1xxi.pdf (ADP) +1ydr 2.20 1997 5.52 Ki=3.0uM // 1ydr.pdf (IQP) +2cht 2.20 1994 5.52 Ki=3uM // 2cht.pdf (BAR) +2ez5 NMR 2006 5.52 Kd=3uM // 2ez5.pdf (11-mer) +2ga2 1.95 2007 5.52 IC50=3uM // 2ga2.pdf (A19) +2gcd 2.55 2006 5.52 IC50=3uM // 2gcd.pdf (STO) +2gz8 1.97 2006 5.52 IC50=3uM // 2gz8.pdf (F3F) +2hwi 2.00 2006 5.52 IC50=3.0uM // 2hwi.pdf (VRX) +2l8j NMR 2011 5.52 Kd=3uM // 2l8j.pdf (18-mer) +2vnf 1.76 2008 5.52 Kd=3uM // 2vnf.pdf (10-mer) +2ydt 1.60 2011 5.52 Ki=3.0uM // 2ydp.pdf (EDG-AHR) +3cgo 3.00 2008 5.52 IC50=3uM // 3cgf.pdf (JNO) +3eys 1.95 2009 5.52 Kd=3uM // 3eys.pdf (6-mer) +3h1k 3.48 2009 5.52 Ki=3uM // 3h1k.pdf (ZN) +3hqr 2.00 2009 5.52 Kd=3uM // 3hqr.pdf (OGA) +3hzm 1.80 2010 5.52 Kd=3uM // 3hzk.pdf (KDO) +3i97 2.90 2010 5.52 IC50=3uM // 3i97.pdf (8DR) +3iog 1.41 2010 5.52 Ki=3uM // 2wrs.pdf (SDF) +3t6y 2.60 2012 5.52 Ki=3.0uM // 3t60.pdf (DU2) +3tws 1.70 2011 5.52 Kd=3.0uM // 3twr.pdf (16-mer) +3v0l 1.75 2013 5.52 Ki=3.0uM // 3v0l.pdf (2GW) +4de3 1.44 2012 5.52 Ki=3.0uM // 4dds.pdf (DN8) +4en4 2.15 2012 5.52 Ki=3uM // 4en4.pdf (GT0) +4h2o 2.14 2012 5.52 IC50=3.0uM // 3sgt.pdf (0YW) +4pnl 1.50 2014 5.52 IC50=3.0uM // 4pml.pdf (DRL) +4qqi 2.03 2014 5.52 Kd=3.0uM // 4lg6.pdf (17-mer) +4yvz 2.50 2015 5.52 IC50=3uM // 4yvz.pdf (3AT) +7gpb 2.90 1992 5.52 Kd=3uM // 7gpb.pdf (AMP) +1szm 2.50 2004 5.53 IC50=2.94uM // 1szm.pdf (BI2) +4fmo 3.04 2013 5.53 Kd=2.94uM // 4e4w.pdf (8-mer) +4qz6 2.90 2015 5.53 IC50=2.979uM // 4qux.pdf (04C) +4u5j 2.26 2014 5.53 IC50=2.93uM // 4u5j.pdf (RXT) +1bio 1.50 1999 5.54 IC50=2.9uM // 1bio.pdf (SOA) +1bjv 1.80 1998 5.54 Ki=2.9uM // 1bju.pdf (GP8) +1h26 2.24 2003 5.54 Kd=2.9uM // 1h25.pdf (11-mer) +1ha2 2.50 2001 5.54 Kd=2.9uM // 1ha2.pdf (SWF) +1kdw 2.28 2002 5.54 Ki=2.9uM // 1kdw.pdf (4CB) +1oiq 2.31 2003 5.54 IC50=2.9uM // 1oiq.pdf (HDU) +1r5w 2.90 2004 5.54 Kd=2.9uM // 1r5v.pdf (13-mer) +2c9b 2.75 2006 5.54 Kd=2.88uM // 2c9b.pdf (PUG) +2idk 2.55 2006 5.54 Kd=2.9uM // 2idk.pdf (C2F) +2nq7 1.60 2006 5.54 IC50=2.9uM // 2nq7.pdf (HM5) +2olb 1.40 1996 5.54 Kd=2900nM // 2olb.pdf (3-mer) +2y7i 1.90 2011 5.54 Kd=2.9uM // 2y7i.pdf (ARG) +3bxf 1.70 2008 5.54 Kd=2.87uM // 2okg.pdf (FBP) +3daj 2.00 2008 5.54 IC50=2.9uM // 3daj.pdf (FXG) +3f07 3.30 2008 5.54 IC50=2.9uM // 3ew8.pdf (AGE) +3ggw 1.70 2009 5.54 Kd=2.9uM // 3ggw.pdf (12-mer) +3iqq 2.01 2010 5.54 Kd=2.9uM // 3iqq.pdf (12-mer) +3jyr 1.75 2010 5.54 Kd=2.9uM // 3jyr.pdf (ACR) +3r8v 1.90 2012 5.54 IC50=2.9uM // 3qqk.pdf (Z62) +3ubd 1.53 2012 5.54 Kd=2.9uM // 3ubd.pdf (SL0) +3v78 2.30 2012 5.54 Kd=2.9uM // 3v78.pdf (ET) +4ba3 2.10 2013 5.54 Kd=2.9uM // 2ynr.pdf (12-mer) +4dtt 3.22 2013 5.54 IC50=2.9uM // 2ypu.pdf (I41) +4hkk 1.95 2012 5.54 IC50=2.9uM // 4hki.pdf (AGI) +4nxu 2.30 2013 5.54 Kd=2.9uM // 4nxu.pdf (ADP) +4o0t 2.60 2014 5.54 Ki=2.9uM // 4o0r.pdf (2OL) +4qij 2.20 2014 5.54 Kd=2.9uM // 4qii.pdf (1HA) +4r4c 1.40 2014 5.54 Kd=2.9uM // 4r4c.pdf (3HS) +5a81 2.03 2015 5.54 Kd=2.9uM // 5a81.pdf (78J) +5azg 1.81 2015 5.54 Kd=2.9uM // 5azg.pdf (10-mer) +5eds 2.80 2015 5.54 IC50=2.88uM // 5eds.pdf (5MT) +1g3d 1.80 2001 5.55 Ki=2.8uM // 1g3d.pdf (108) +1njc 2.50 1996 5.55 Kd=2.8uM // 1njc.pdf (DCM) +1y3n 1.60 2005 5.55 Kd=2.8uM // 1y3n.pdf (MAW-MAV) +2c2l 3.30 2005 5.55 Kd=2.8uM // 2c2l.pdf (10-mer) +2iuz 1.95 2006 5.55 Ki=2.8uM // 2iuz.pdf (D1H) +2wyn 2.10 2010 5.55 Ki=2.8uM // 2wyn.pdf (2-mer) +3fkt 1.90 2009 5.55 IC50=2.8uM // 3e3w.pdf (SII) +3sdg 1.87 2011 5.55 IC50=2.8uM // 3sdg.pdf (3SE) +3uzj 1.69 2012 5.55 Ki=2.82uM // 3uxd.pdf (0CT) +4fri 2.30 2012 5.55 IC50=2.85uM // 4fri.pdf (DWA) +4ie6 2.50 2013 5.55 IC50=2.8uM // 4idz.pdf (UN9) +4kww 2.55 2013 5.55 Ki=2.8uM // 4kww.pdf (PHT) +4p5e 1.35 2014 5.55 Ki=2.8uM // 4p5d.pdf (N6P) +4tk0 1.65 2014 5.55 IC50=2.8uM // 4pml.pdf (32Z) +4wbg 1.90 2015 5.55 Ki=2.85uM // 4wbg.pdf (AZR) +2jdn 1.30 2007 5.56 Kd=2.78uM // 2jdn.pdf (MMA) +4esg 1.70 2012 5.56 Kd=2762nM // 4erq.pdf (14-mer) +4o3f 2.11 2014 5.56 Kd=2.78uM // 4o33.pdf (TZN) +5alj 2.10 2015 5.56 IC50=2.737uM // 5ai0.pdf (T5J) +1cs4 2.50 2001 5.57 IC50=2.7uM // 1cs4.pdf (101) +1jak 1.75 2001 5.57 Ki=2.7uM // 1jak.pdf (IFG) +1njd 2.20 1996 5.57 Kd=2.7uM // 1njd.pdf (UMP) +2f6j 2.00 2006 5.57 Kd=2.7uM // 2f6j.pdf (15-mer) +2fuu NMR 2006 5.57 Kd=2.7uM // 2f6j.pdf (15-mer) +2lgf NMR 2012 5.57 Kd=2.7uM // 2lgf.pdf (15-mer) +2nmx 1.55 2007 5.57 Kd=2.7uM // 2nmx.pdf (M25) +2np9 2.45 2007 5.57 Ki=2.7uM // 2np9.pdf (YE1) +2onb 2.70 2007 5.57 Ki=2.7uM // 2onb.pdf (7PA) +2qo1 2.60 2008 5.57 IC50=2.7uM // 2qnx.pdf (VZZ) +2z52 2.13 2008 5.57 IC50=2.69uM // 2z4v.pdf (H23) +3bex 1.51 2008 5.57 Kd=2.7uM // 3bex.pdf (Pan) +3coz 2.00 2008 5.57 Kd=2.7uM // 3cow.pdf (54H) +3uxl 2.20 2012 5.57 Ki=2.7uM // 3uxk.pdf (CFI) +3vtr 2.50 2013 5.57 Ki=2.714uM // 3vtr.pdf (TCG) +4awf 2.30 2012 5.57 IC50=2.7uM // 4avg.pdf (XI7) +4bda 2.60 2013 5.57 IC50=2.7uM // 4bda.pdf (VFB) +4umj 1.85 2015 5.57 IC50=2.7uM // 3zl6.pdf (BFQ) +4xh6 2.04 2015 5.57 IC50=2.71uM // 4xh6.pdf (HUL) +5all 2.20 2015 5.57 IC50=2.678uM // 5ai0.pdf (II6) +3jup 1.90 2009 5.58 Kd=2.63uM // 3jum.pdf (AKD) +3su5 1.55 2012 5.58 Ki=2635nM // 3su0.pdf (SU3) +4iur 2.50 2013 5.58 Kd=2.63uM // 4iup.pdf (15-mer) +4tw8 3.00 2014 5.58 Ki=2.611uM // 4tw6.pdf (37M) +1f4x 2.30 2000 5.59 Kd=2.6uM // 1f4x.pdf (MGS) +1fo0 2.50 2000 5.59 Kd=2.6uM // 1fo0.pdf (8-mer) +1mfi 1.80 1999 5.59 Ki=2.6uM // 1mfi.pdf (FHC) +1rtl 2.75 2004 5.59 IC50=2.6uM // 1rtl.pdf (CPX) +2hmb 2.10 1994 5.59 IC50=2.6uM // 2hmb.pdf (PLM) +2xkc 2.50 2010 5.59 IC50=2.6uM // 2xk3.pdf (4VQ) +2zlg 2.52 2008 5.59 IC50=2.6uM // 2zlf.pdf (MRT) +3gxy 2.40 2009 5.59 Kd=2.6uM // 3gxy.pdf (6-mer) +3nzi 2.75 2011 5.59 IC50=2.6uM // 3nzi.pdf (7-mer) +3sha 1.52 2012 5.59 Ki=2.6uM // 3p17.pdf (P97) +3udv 1.88 2012 5.59 Kd=2.55uM // 3ud5.pdf (J1C) +4bqh 1.75 2013 5.59 Kd=2.58uM // 4bqh.pdf (9VU) +4cwn 1.80 2014 5.59 Ki=2.6uM // 4cwf.pdf (6LV) +4inr 2.70 2013 5.59 IC50=2.6uM // 4inr.pdf (1G1) +4kxm 2.24 2014 5.59 Kd=2.6uM // 4kxl.pdf (6IA) +4tkb .86 2015 5.59 Kd=2.56uM // 3wvm.pdf (DAO) +4tx6 1.90 2014 5.59 IC50=2.6uM // 4tx6.pdf (38B) +5afv 2.25 2015 5.59 Kd=2.6uM // 5afv.pdf (JH5) +1e06 2.12 2000 5.60 IC50=2.5uM // 1e06.pdf (IPB) +1e1y 2.23 2000 5.60 IC50=2.5uM // 1e1y.pdf (CPB) +1fwe 2.00 1997 5.60 Ki=2.5uM // 1fwa.pdf (HAE) +1h27 2.20 2003 5.60 Kd=2.5uM // 1h25.pdf (11-mer) +1kne 2.40 2002 5.60 Kd=2.5uM // 1kne.pdf (15-mer) +1lev 2.15 2002 5.60 IC50=2.5uM // 1lev.pdf (CLI) +1o9d 2.30 2003 5.60 Kd=2.5uM // 1o9d.pdf (5-mer) +1vfn 2.15 1997 5.60 Ki=2.5uM // 1vfn.pdf (HPA) +2bz8 2.00 2005 5.60 Kd=2.5uM // 2bz8.pdf (11-mer) +2f71 1.55 2005 5.60 IC50=2.5uM // 2f71.pdf (UN7) +2vxa 2.60 2009 5.60 Kd=2.5uM // 2vx9.pdf (RBF) +2wca 2.30 2009 5.60 Ki=2.5uM // 2wca.pdf (NP6) +2wgs 2.55 2009 5.60 IC50=2.5uM // 2wgs.pdf (1AZ) +2yhw 1.64 2012 5.60 Kd=2.5uM // 2yhw.pdf (BM3) +2yhy 1.82 2012 5.60 Kd=2.5uM // 2yhw.pdf (BM3) +3bl1 2.10 2008 5.60 Ki=2.52uM // 3bl1.pdf (BL1) +3cbp 1.42 2008 5.60 IC50=2.5uM // 3cbp.pdf (SFG) +3e6y 2.50 2009 5.60 Kd=2.5uM // 3e6y.pdf (CW1) +3fa3 2.60 2009 5.60 Ki=2.5uM // 3fa3.pdf (OAF) +3lfs 2.40 2010 5.60 IC50=2500nM // 3lau.pdf (A07) +3qce 2.10 2011 5.60 Ki=2.5uM // 3qce.pdf (NXY) +3qcf 2.50 2011 5.60 Ki=2.5uM // 3qcf.pdf (NXY) +3qps 2.35 2011 5.60 Kd=2.5uM // 3qps.pdf (CHD) +3u78 2.69 2012 5.60 Ki=2.5uM // 3u78.pdf (E67) +3upz 2.20 2012 5.60 Ki>2.5uM // 3sx9.pdf (B5A) +4btl 2.50 2013 5.60 IC50=2.5uM // 4b7z.pdf (5GZ) +4eqj 1.80 2012 5.60 Kd=2.52uM // 4ep2.pdf (8-mer) +4o77 2.00 2014 5.60 IC50=2.5uM // 4o70.pdf (2RE) +4os1 2.20 2014 5.60 Ki=2.5uM // 4os1.pdf (15-mer) +4q6f 1.91 2014 5.60 Kd=2.50uM // 4q6f.pdf (5-mer) +4uiy 1.30 2015 5.60 IC50=2.51uM // 4uit.pdf (5V2) +4xsz 3.68 2015 5.60 IC50=2.5uM // 4xsx.pdf (42U) +4yad 1.73 2015 5.60 IC50=2.5uM // 4yab.pdf (4A7) +4zzy 2.20 2015 5.60 Kd=2.5uM // 4zzx.pdf (D7N) +5a82 1.86 2015 5.60 IC50=2.51uM // 5a81.pdf (YEJ) +5boy 2.03 2015 5.60 IC50=2.5uM // 5bot.pdf (4UE) +5d6p 2.05 2015 5.60 IC50=2.5uM // 5d6p.pdf (57U) +5dj5 2.40 2015 5.60 IC50=2.5uM // 5dj5.pdf (GR2) +3bho 1.80 2008 5.61 Kd=2.44uM // 3bho.pdf (B4P) +3u5j 1.60 2011 5.61 Kd=2.46uM // 3u5j.pdf (08H) +1a08 2.20 1998 5.62 Kd=2.4uM // 1a08.pdf (4-mer) +1aqi 2.60 1997 5.62 Kd=2.4uM // 1aqi.pdf (SAH) +1cqp 2.60 2000 5.62 IC50=2.4uM // 1cqp.pdf (803) +1ejn 1.80 2000 5.62 Ki=2.4uM // 1ejn.pdf (AGB) +1fyr 2.40 2000 5.62 IC50=2.4uM // 1fyr.pdf (5-mer) +1uti 1.50 2004 5.62 Kd=2.4uM // 1uti.pdf (16-mer) +2bmk 2.30 2006 5.62 Kd=2.4uM // 2bmk.pdf (PDD) +2qnx 2.70 2008 5.62 IC50=2.4uM // 2qnx.pdf (UDT) +2xk8 2.00 2010 5.62 IC50=2.4uM // 2xk3.pdf (5R1) +2z5t 2.30 2007 5.62 Kd=2.40uM // 2z5s.pdf (15-mer) +3abu 3.10 2010 5.62 Ki=2.4uM // 3abt.pdf (12F) +3btj 2.98 2008 5.62 Kd=2.4uM // 3bt9.pdf (DEQ) +3c6w 1.75 2008 5.62 Kd=2.4uM // 3c6w.pdf (12-mer) +3e3c 2.50 2009 5.62 Kd=2.4uM // 3e3c.pdf (HHG) +3ip9 1.80 2010 5.62 Kd=2.4uM // 3ip5.pdf (ABU) +3ldp 2.20 2011 5.62 Kd=2.41uM // 3ldl.pdf (3P1) +3lpl 2.10 2010 5.62 Kd=2.39uM // 3lpl.pdf (TDP) +3nes 1.75 2010 5.62 Kd=2.4uM // 3nee.pdf (B72) +3twu 1.80 2011 5.62 Kd=2.4uM // 3twr.pdf (16-mer) +3upy 1.80 2012 5.62 IC50=2.39uM // 3upy.pdf (FOM) +4ddy 1.36 2012 5.62 Ki=2.4uM // 4dds.pdf (DN6) +4dli 1.91 2013 5.62 Kd=2.40uM // 4dli.pdf (IRG) +4dzy 2.10 2013 5.62 Kd=2.4uM // 4dzy.pdf (WJ1) +4f9g 2.95 2012 5.62 Kd=2.4uM // 4f9g.pdf (C2E) +4htp 2.25 2012 5.62 Kd=2.4uM // 4htp.pdf (11-mer) +4iid 2.30 2013 5.62 Ki=2.4uM // 4iic.pdf (NOJ) +4j48 2.10 2013 5.62 Ki=2.41uM // 4j44.pdf (4-mer) +4jiz 2.10 2013 5.62 Kd=2.4uM // 4jiz.pdf (8-mer) +4lng 1.91 2014 5.62 IC50=2400nM // 4l9p.pdf (JAN) +4mg6 2.10 2014 5.62 Kd=2.42uM // 4mg5.pdf (27G) +4my6 1.70 2014 5.62 Kd=2.4uM // 4my6.pdf (3VH) +4mzl 2.01 2013 5.62 IC50=2.4uM // 4mzj.pdf (18-mer) +4oz1 1.74 2014 5.62 Kd=2400nM // 4oz1.pdf (10-mer) +4txe 1.80 2014 5.62 IC50=2.4uM // 4tx6.pdf (38F) +1vwl 1.45 1998 5.63 Kd=2.33uM // 1vwl.pdf (10-mer) +3bux 1.35 2008 5.63 Kd=2.36uM // 3bum.pdf (13-mer) +3gy3 1.70 2010 5.63 Kd=2.36uM // 3gy2.pdf (PNT) +3l1n 1.30 2010 5.63 Kd=2.34uM // 3l1n.pdf (PLM) +3rf5 2.10 2011 5.63 Ki=2.37uM // 3rf4.pdf (FUZ) +1f57 1.75 2000 5.64 Ki=2.3uM // 1f57.pdf (DCY) +1h1r 2.00 2002 5.64 IC50=2.3uM // 1h1r.pdf (6CP) +1hk1 2.65 2003 5.64 Kd=2.3uM // 1hk1.pdf (T44) +1hlf 2.26 2000 5.64 Ki=2.3uM // 1hlf.pdf (GL4) +1hte 2.80 1994 5.64 IC50=2265nM // 1hte.pdf (G23) +1lrt 2.20 2003 5.64 Ki=2.3uM // 1lrt.pdf (TAD) +1qs4 2.10 1999 5.64 IC50=2.3uM // 1qs4.pdf (100) +1y3v 1.60 2005 5.64 Ki=2300nM // 1y3v.pdf (UIR) +1y3y 1.75 2005 5.64 Ki=2300nM // 1y3y.pdf (UIR) +1z9g 1.70 2005 5.64 Ki=2.3uM // 1z9g.pdf (RRT) +2gni 2.27 2006 5.64 IC50=2.28uM // 2gni.pdf (M77) +2ojg 2.00 2007 5.64 Ki=2.3uM // 2ojg.pdf (19A) +2qlm 2.10 2008 5.64 Ki=2.3uM // 2qlm.pdf (F68) +2reg 1.90 2008 5.64 Kd=2.3uM // 2reg.pdf (CHT) +2x6k 3.50 2010 5.64 IC50=2300nM // 2x6f.pdf (X6K) +2xkd 1.96 2010 5.64 IC50=2.3uM // 2xk3.pdf (T3M) +2xzc 1.36 2011 5.64 Kd=2.3uM // 2xza.pdf (XOP) +3arv 1.50 2011 5.64 Kd=2.3uM // 3arp.pdf (SAU) +3fv7 2.00 2010 5.64 Ki=2.3uM // 3fv7.pdf (MXS) +3fwv 2.20 2009 5.64 Kd=2.3uM // 3fwv.pdf (6-mer) +3hv6 1.95 2009 5.64 IC50=2300nM // 3hv3.pdf (R39) +3iw7 2.40 2009 5.64 Kd=2.3uM // 3iw5.pdf (IPK) +3n86 1.90 2011 5.64 Ki=2.3uM // 3n59.pdf (RJP) +3p79 2.10 2011 5.64 IC50=2.3uM // 3p5k.pdf (P79) +3qzq 1.70 2011 5.64 IC50=2.3uM // 3qzq.pdf (AG7) +3s8l 1.71 2011 5.64 Kd=2.3uM // 3ov1.pdf (5-mer) +3zjt 2.20 2013 5.64 IC50=2.3uM // 3zjt.pdf (AN3017) +4b11 1.59 2012 5.64 IC50=2.3uM // 4b10.pdf (7I1) +4deu 1.60 2012 5.64 Kd=2.29uM // 4der.pdf (NAR) +4dmn 2.45 2012 5.64 IC50=2.3uM // 4dmn.pdf (0L9) +4ft2 3.20 2012 5.64 Kd=2.3uM // 4fsx.pdf (15-mer) +4jin 2.10 2013 5.64 Kd=2.28uM // 4jin.pdf (1L7) +4l7b 2.41 2014 5.64 IC50=2.3uM // 4l7b.pdf (1VV) +4mbp 1.70 1998 5.64 Ki=2.3uM // 4mbp.pdf (4-mer) +4nhy 2.60 2014 5.64 IC50=2.3uM // 4nhk.pdf (PD2) +4zqt 1.98 2015 5.64 Ki=2.3uM // 4zqt.pdf (4QP) +1hq5 2.30 2001 5.65 Kd=2.22uM // 1hq5.pdf (S2C) +3q7q 2.30 2011 5.65 Kd=2256nM // 3q72.pdf (GNP) +3sn8 1.99 2011 5.65 Ki=2.24uM // 3sn8.pdf (S89) +4ezy 1.85 2013 5.65 Kd=2.26uM // 4ezo.pdf (7-mer) +4iuu 2.70 2013 5.65 Kd=2.22uM // 4iup.pdf (15-mer) +4qz7 2.80 2015 5.65 IC50=2.262uM // 4qux.pdf (04C) +4zsq 2.30 2015 5.65 IC50=2.25uM // 4zsm.pdf (4RX) +1n5r 2.25 2003 5.66 Ki=2.2uM // 1n5r.pdf (PRM) +1nhu 2.00 2003 5.66 Ki=2.2uM // 1nhu.pdf (153) +1nhv 2.90 2003 5.66 Ki=2.2uM // 1nhv.pdf (154) +1o43 1.50 2004 5.66 IC50=2.2uM // 1o43.pdf (821) +1pxk 2.80 2003 5.66 IC50=2.2uM // 1pxk.pdf (CK3) +2aie 1.70 2005 5.66 IC50=2.2uM // 2aie.pdf (SB9) +2aod 1.40 2006 5.66 Ki=2.17uM // 2aod.pdf (9-mer) +2azm 2.41 2006 5.66 Kd=2.2uM // 2azm.pdf (10-mer) +2erz 2.20 2005 5.66 Ki=2.2uM // 2erz.pdf (HFS) +2f4j 1.91 2006 5.66 IC50=2.2uM // 2f4j.pdf (VX6) +2nxd 2.00 2007 5.66 Kd=2.2uM // 2nxd.pdf (10-mer) +2op9 1.80 2007 5.66 Ki=2.2uM // 2op9.pdf (WR1) +2r3c 1.73 2007 5.66 IC50=2.2uM // 2r3c.pdf (17-mer) +2x97 1.85 2010 5.66 Ki=2200nM // 2x8y.pdf (RX4) +2z5s 2.30 2007 5.66 Kd=2.20uM // 2z5s.pdf (15-mer) +3b1t 2.50 2011 5.66 IC50=2.2uM // 3b1t.pdf (YCL) +3ery 1.95 2008 5.66 Kd=2200nM // 3ery.pdf (9-mer) +3g2w 2.40 2009 5.66 Kd=2.2uM // 3g2w.pdf (14-mer) +3iuc 2.40 2009 5.66 Kd=2.17uM // 3iuc.pdf (ADP) +3mke 1.75 2010 5.66 Ki=2.2uM // 3mke.pdf (CB4) +3oxi 2.20 2011 5.66 IC50=2.2uM // 3oxi.pdf (SYY) +3p4f 2.35 2010 5.66 Kd=2.2uM // 3p4f.pdf (11-mer) +3sh0 1.84 2012 5.66 IC50=2.2uM // 3sgt.pdf (SAX) +3t6r 1.95 2011 5.66 Kd=2.20uM // 3t6r.pdf (7-mer) +3td4 1.79 2011 5.66 Kd=2.2uM // 3td4.pdf (API) +3zi8 1.50 2013 5.66 Kd=2.2uM // 3zi8.pdf (FU4) +4gs9 1.72 2013 5.66 Kd=2.2uM // 4gs9.pdf (0XB) +4hxl 1.52 2013 5.66 IC50=2.2uM // 4hxk.pdf (1A9) +4jls 2.20 2014 5.66 Ki=2.2uM // 4jit.pdf (3ZE) +4l70 2.00 2014 5.66 IC50=2.2uM // 4l6z.pdf (1V9) +4l7u 2.80 2014 5.66 IC50=2.2uM // 4l6z.pdf (1VC) +4n7g 2.25 2014 5.66 Kd=2.2uM // 4n7g.pdf (11-mer) +4nal 1.80 2014 5.66 IC50=2.2uM // 4nak.pdf (H70) +4pr5 1.80 2014 5.66 Kd=2.2uM // 4pr5.pdf (11-mer) +4pra 1.85 2014 5.66 Kd=2.2uM // 4pr5.pdf (11-mer) +4prn 1.65 2014 5.66 Kd=2.2uM // 4pr5.pdf (11-mer) +4prp 2.50 2014 5.66 Kd=2.2uM // 4pr5.pdf (11-mer) +4yo6 2.32 2015 5.66 IC50=2.2uM // 4yo6.pdf (4GD) +4zek 2.09 2015 5.66 Kd=2.2uM // 4ra1.pdf (LAH) +5c28 1.56 2015 5.66 Ki=2.2uM // 5c1w.pdf (4XV) +2bb7 1.70 2006 5.67 IC50=2.14uM // 2bb7.pdf (QMS) +2h15 1.90 2007 5.67 Ki=2135nM // 2h15.pdf (B19) +2lko NMR 2011 5.67 Kd=2.12uM // 2lko.pdf (4IP) +2pqz 1.55 2008 5.67 Ki=2.15uM // 2pqz.pdf (G0G) +2qwf 1.90 1998 5.67 Ki=2.160uM // 2qwf.pdf (G20) +3tdu 1.50 2011 5.67 Kd=2.15uM // 3tdu.pdf (16-mer) +3zmp 2.62 2014 5.67 IC50=2.13uM // 3zmp.pdf (10-mer) +4ncn 1.87 2014 5.67 Kd=2.12uM // 4n3g.pdf (GTP) +4u7t 2.90 2014 5.67 Kd=2.14uM // 4u7p.pdf (12-mer) +1e8h 2.60 2000 5.68 Kd=2.1uM // 1e8h.pdf (ADP) +1gnn 2.30 1996 5.68 Ki=2100nM // 1gnn.pdf (U0E) +1nhx 2.10 2003 5.68 IC50=2.11uM // 1nhx.pdf (FTB) +1ow4 1.60 2003 5.68 Kd=2.1uM // 1ow4.pdf (2AN) +1oxn 2.20 2003 5.68 Ki=2.1uM // 1oxn.pdf (9-mer) +1pwu 2.70 2004 5.68 Ki=2.1uM // 1pwu.pdf (GM6) +1tve 3.00 2004 5.68 IC50=2.1uM // 1tve.pdf (178) +2an5 2.50 2006 5.68 Ki=2.1uM // 2an5.pdf (TTL) +2c92 1.60 2006 5.68 Kd=2.11uM // 2c92.pdf (TP6) +2cbu 1.85 2006 5.68 Kd=2.1uM // 2cbu.pdf (CTS) +2k0x NMR 2008 5.68 Kd=2.1uM // 2k0x.pdf (PNS) +2q8z 1.80 2008 5.68 Ki=2.1uM // 2q8z.pdf (NUP) +2uyq 1.80 2007 5.68 Kd=2.1uM // 2uyq.pdf (SAM) +2v0c 1.85 2007 5.68 IC50=2.1uM // 2v0c.pdf (ANZ) +2vpg 1.60 2008 5.68 Kd=2.1uM // 2vp7.pdf (18-mer) +2vr4 1.80 2008 5.68 Ki=2.1uM // 2vjx.pdf (17B) +2xk3 2.20 2010 5.68 IC50=2.1uM // 2xk3.pdf (XK3) +3al3 2.15 2010 5.68 Kd=2.1uM // 3al3.pdf (10-mer) +3b5j 2.00 2008 5.68 Kd=2.1uM // 2pmk.pdf (12D) +3d45 3.00 2009 5.68 Kd=2.1uM // 3d45.pdf (7MG) +3ha6 2.36 2009 5.68 IC50=2.1uM // 3ha6.pdf (2JZ) +3oil 1.50 2011 5.68 Ki=2100nM // 3oil.pdf (VZ5) +3sou 1.80 2011 5.68 Kd=2.1uM // 3sou.pdf (9-mer) +3u0p 2.80 2012 5.68 Kd=2.1uM // 3tyf.pdf (LSC) +3vi5 2.00 2012 5.68 IC50=2.1uM // 3vi5.pdf (M4M) +3zju 2.40 2013 5.68 IC50=2.1uM // 3zjt.pdf (AN3016) +4c52 2.05 2014 5.68 Kd=2.1uM // 4c52.pdf (X0D) +4cxx 2.76 2014 5.68 IC50=2.11uM // 4cxx.pdf (640) +4d2p 2.55 2014 5.68 IC50=2.1uM // 4d2p.pdf (6Z7) +4det 2.05 2012 5.68 Kd=2.10uM // 4der.pdf (KMP) +4jfj 1.08 2013 5.68 Ki=2.1uM // 4jfi.pdf (1KU) +4l4z 2.30 2013 5.68 Kd=2.1uM // 4l4z.pdf (D5X) +4mg9 2.00 2014 5.68 Kd=2.11uM // 4mg5.pdf (27K) +4mm9 2.90 2013 5.68 Ki=2070nM // 4mm4.pdf (FVX) +4q9y 1.55 2015 5.68 Ki=2.1uM // 4q7p.pdf (M3T) +4wku 2.00 2014 5.68 Ki=2.1uM // 4wks.pdf (3QJ) +4ycw 2.90 2015 5.68 Kd=2.1uM // 4ycw.pdf (KRS) +3sji 1.80 2011 5.69 IC50=2.06uM // 3sj9.pdf (AG7) +3uvl 2.20 2011 5.69 Kd=2.03uM // 3uvk.pdf (11-mer) +1a46 2.12 1998 5.70 Ki=2000nM // 1a46.pdf (4-mer) +1a99 2.20 1998 5.70 Kd=2uM // 1a99.pdf (PUT) +1bt6 2.40 1999 5.70 Kd=2uM // 1bt6.pdf (14-mer) +1dkd 2.10 2000 5.70 Kd=2.0uM // 1dkd.pdf (12-mer) +1egh 2.00 2000 5.70 Ki=2uM // 1egh.pdf (PGA) +1g4k 2.00 2001 5.70 IC50=2.0uM // 1g4k.pdf (HQQ) +1g98 1.90 2001 5.70 Ki=2uM // 1g98.pdf (PA5) +1g9r 2.00 2001 5.70 Ki=2uM // 1g9r.pdf (UPF) +1i32 2.60 2001 5.70 IC50=2uM // 1i32.pdf (NMD) +1i48 3.25 2001 5.70 Ki=2.0uM // 1i48.pdf (CCO) +1jsv 1.96 2001 5.70 Ki=2uM // 1jsv.pdf (U55) +1n1m 2.50 2002 5.70 Ki=2uM // 1n1m.pdf (A3M) +1o4b 1.85 2004 5.70 IC50=2uM // 1o4b.pdf (876) +1pgp 2.50 1995 5.70 Kd=2uM // 1pgp.pdf (6PG) +1xt3 2.40 2004 5.70 Kd=2.01uM // 1xt3.pdf (6-mer) +1y2d 1.70 2005 5.70 IC50=2.0uM // 1y2d.pdf (4DE) +2a14 1.70 2005 5.70 Ki=2.0uM // 2a14.pdf (SAH) +2adm 2.60 1997 5.70 Kd=2.0uM // 2adm.pdf (SAM) +2avm 1.10 2006 5.70 Ki=2.0uM // 2avm.pdf (8-mer) +2bgn 3.15 2005 5.70 Ki=2uM // 2bgn.pdf (9-mer) +2bw7 2.30 2005 5.70 IC50=2uM // 2bw7.pdf (ECS) +2ccs 1.79 2006 5.70 IC50=2.0uM // 2ccs.pdf (4BH) +2f2h 1.95 2006 5.70 Ki=2uM // 2f2h.pdf (XTG) +2gpp 2.60 2006 5.70 IC50=2.0uM // 2gpp.pdf (1BA) +2h3e 2.30 2006 5.70 Kd=2uM // 2h3e.pdf (6PR) +2hwh 2.30 2006 5.70 IC50=2.0uM // 2hwh.pdf (RNA) +2i4p 2.10 2007 5.70 Kd=1978nM // 2i4j.pdf (DRH) +2i4z 2.25 2007 5.70 Kd=1978nM // 2i4j.pdf (DRH) +2o3z 2.25 2007 5.70 Kd=2uM // 2o3z.pdf (AI7) +2oi9 2.35 2007 5.70 Kd=2uM // 2e7l.pdf (9-mer) +2x7c 1.90 2010 5.70 IC50=2uM // 2x7c.pdf (KZ9) +2x7x 2.64 2010 5.70 Kd=2uM // 2x7x.pdf (FRU) +2xpb 2.00 2011 5.70 IC50=2.0uM // 2xp3.pdf (4GE) +2ya6 2.00 2011 5.70 Ki=2uM // 2ya5.pdf (DAN) +2zbk 3.56 2008 5.70 Kd=2uM // 2zbk.pdf (RDC) +3acx 1.31 2010 5.70 Ki=2uM // 3acx.pdf (673) +3b0w 2.20 2011 5.70 IC50=2uM // 3b0w.pdf (DGX) +3bar 1.90 2008 5.70 Ki=2.0uM // 2q8z.pdf (U5P) +3c4h 2.10 2008 5.70 Kd=2uM // 3c49.pdf (DRL) +3d4y 1.52 2008 5.70 Ki=2uM // 3d4y.pdf (MVL) +3dkj 2.00 2009 5.70 Kd=2.0uM // 3dgr.pdf (PRP) +3doz 2.50 2009 5.70 IC50=1.98uM // 3doy.pdf (3BE) +3ds1 1.60 2008 5.70 Kd=2.0uM // 3ds0.pdf (12-mer) +3eks 1.80 2008 5.70 Kd=2uM // 3eks.pdf (CY9) +3fhb 2.30 2009 5.70 Kd=2uM // 3c49.pdf (GAB) +3g0c 2.69 2010 5.70 IC50=2uM // 3g0b.pdf (RUF) +3kku 1.28 2010 5.70 Ki=2uM // 3kku.pdf (B95) +3n5h 2.20 2010 5.70 IC50=2uM // 3n1v.pdf (GO0) +3pxe 2.85 2011 5.70 Kd=2uM // 3pxe.pdf (10-mer) +3s9i 1.90 2012 5.70 IC50=2.0uM // 3s9i.pdf (XI7) +3srg 2.19 2012 5.70 Ki~2uM // 3srg.pdf (OCH) +3udy 2.00 2012 5.70 IC50=2.0uM // 3udh.pdf (09G) +4aa7 2.00 2012 5.70 IC50=2uM // 4aa7.pdf (R82) +4b13 1.58 2012 5.70 IC50=2.0uM // 4b10.pdf (X25) +4bs0 1.09 2013 5.70 Ki=2uM // 4bs0.pdf (6NT) +4d1c 3.70 2014 5.70 Kd=2uM // 4d1a.pdf (B5H) +4f39 1.83 2012 5.70 Ki=1980nM // 4f39.pdf (KAI) +4hnn 2.40 2013 5.70 Kd=2uM // 4hnn.pdf (LYS) +4i7b 3.00 2013 5.70 IC50=2uM // 4i7b.pdf (14-mer) +4j28 1.73 2013 5.70 Ki=2.0uM // 4j28.pdf (EAT) +4j8s 1.55 2013 5.70 Kd~2uM // 4j8s.pdf (15-mer) +4l2l 1.65 2014 5.70 Ki=0.002mM // 4l2l.pdf (1V6) +4pio 1.51 2014 5.70 Kd=2uM // 4pin.pdf (AVI) +4pzv 1.70 2014 5.70 Kd=2.0uM // 4pzv.pdf (J1D) +4qxq 2.42 2014 5.70 Kd=1.99uM // 4qxo.pdf (1YE) +4tky 2.50 2015 5.70 Kd=2.0uM // 4tky.pdf (7-mer) +4zyr 3.31 2015 5.70 Kd~2uM // 4zyr.pdf (9PG) +5ajz 2.35 2015 5.70 IC50=2.01uM // 5ajv.pdf (MJP) +7gch 1.80 1990 5.70 Ki=2uM // 7gch.pdf (LPF) +9lpr 2.20 1993 5.70 Ki=2000nM // 9lpr.pdf (4-mer) +1n7m 1.80 2003 5.71 Kd=1.96uM // 1n7m.pdf (NMP) +2oz2 1.95 2008 5.71 Kd=1.93uM // 2oz2.pdf (D1R) +2uz9 2.30 2007 5.71 Ki=1.96uM // 2uz9.pdf (XAN) +3bt9 2.75 2008 5.71 Kd=1.95uM // 3bt9.pdf (DEQ) +3hj0 1.34 2009 5.71 IC50=1.96uM // 3hj0.pdf (A93) +3lf0 2.40 2010 5.71 Kd=1.93uM // 3lf0.pdf (ATP) +3t3h 2.60 2012 5.71 Ki=1.94uM // 3t3d.pdf (GPV) +3wvm .88 2015 5.71 Kd=1.95uM // 3wvm.pdf (STE) +4mny 1.70 2014 5.71 Ki=1.96uM // 4mnv.pdf (14-mer) +4wvu 2.02 2015 5.71 IC50=1.97uM // 4wvs.pdf (5-mer) +1cka 1.50 1995 5.72 Kd=1.9uM // 1cka.pdf (10-mer) +1guw NMR 2002 5.72 Kd=1.9uM // 1guw.pdf (18-mer) +1obx 1.35 2003 5.72 Kd=1.9uM // 1obx.pdf (8-mer) +2hob 1.95 2007 5.72 Ki=1.9uM // 2hob.pdf (3IH) +2qg0 1.85 2008 5.72 Ki=1.9uM // 2qf6.pdf (A94) +2v25 1.49 2007 5.72 Kd=1.9uM // 2v25.pdf (ASP) +2vtj 2.20 2008 5.72 IC50=1.9uM // 2vta.pdf (LZ4) +3b1u 2.10 2011 5.72 IC50=1.9uM // 3b1t.pdf (YFF) +3c4f 2.07 2008 5.72 IC50=1.9uM // 3c4c.pdf (C4F) +3jvr 1.76 2009 5.72 Ki=1.89uM // 3jvr.pdf (AGX) +3k3i 1.70 2009 5.72 IC50=1.9uM // 3k3i.pdf (JZJ) +3mks 2.60 2010 5.72 IC50=1.9uM // 3mks.pdf (C1C) +3shc 1.90 2012 5.72 Ki=1.9uM // 3p17.pdf (B01) +3tku 2.15 2011 5.72 IC50=1.92uM // 3tku.pdf (M77) +3tne 2.40 2012 5.72 Ki=1.9uM // 3tne.pdf (RIT) +4a6v 1.46 2012 5.72 IC50=1.9uM // 4a6v.pdf (IKY) +4a6w 1.46 2012 5.72 IC50=1.9uM // 4a6v.pdf (5C1) +4abk 1.60 2012 5.72 Kd=1.9uM // 3q6z.pdf (AR6) +4awm 2.60 2012 5.72 IC50=1.9uM // 4avg.pdf (KDH) +4br3 2.20 2013 5.72 Kd=1.9uM // 4br3.pdf (U85) +4dkp 1.80 2012 5.72 Kd=1.9uM // 4dko.pdf (0LL) +4dn0 2.30 2012 5.72 Kd=1.9uM // 4dn0.pdf (C2E) +4h3c 1.93 2012 5.72 IC50=1.9uM // 3sgt.pdf (0YZ) +4hbx 1.62 2012 5.72 IC50=1.9uM // 4e96.pdf (14X) +4hfz 2.69 2013 5.72 Kd=1900nM // 4hfz.pdf (15-mer) +4i9o 2.00 2013 5.72 Kd=1.9uM // 4i9o.pdf (KI1) +4iut 2.70 2013 5.72 Kd=1.9uM // 4iup.pdf (15-mer) +4iuv 2.80 2013 5.72 Kd=1.9uM // 4iup.pdf (15-mer) +4nhx 2.10 2014 5.72 IC50=1.9uM // 4nhk.pdf (OGA) +4obz 2.90 2014 5.72 IC50=1.9uM // 4obz.pdf (2S4) +4rvt 2.40 2015 5.72 IC50=1.9uM // 4rvt.pdf (3XM) +4u82 1.66 2015 5.72 IC50=1.9uM // 3wyj.pdf (FPS) +2z4z 2.09 2008 5.73 IC50=1.86uM // 2z4v.pdf (SC0) +3bqc 1.50 2008 5.73 Ki=1.85uM // 3bqc.pdf (EMO) +3m3z 2.10 2011 5.73 Ki=1.85uM // 3ldl.pdf (3F5) +4i60 2.50 2013 5.73 Kd=1.87uM // 4i60.pdf (B1R) +4j44 1.30 2013 5.73 Ki=1.87uM // 4j44.pdf (4-mer) +1bkm 2.00 1997 5.74 IC50=1.8uM // 1bkm.pdf (1C5) +1dmb 1.80 1993 5.74 Kd=1.80uM // 1dmb.pdf (BCD) +1g3b 1.80 2001 5.74 Ki=1.8uM // 1g3b.pdf (108) +1h25 2.50 2003 5.74 Kd=1.8uM // 1h25.pdf (11-mer) +1o32 1.78 2003 5.74 Ki=1.8uM // 1o32.pdf (801) +1o33 1.46 2003 5.74 Ki=1.8uM // 1o33.pdf (801) +1o34 1.50 2003 5.74 Ki=1.8uM // 1o34.pdf (801) +1o5e 1.75 2004 5.74 Ki=1.8uM // 1o5e.pdf (132) +1qy2 1.75 2004 5.74 Kd=1.8uM // 1qy2.pdf (IPZ) +1t7f 1.60 2004 5.74 Kd=1.8uM // 1t7f.pdf (15-mer) +1zdp 1.70 2005 5.74 Ki=1.8uM // 1zdp.pdf (TIO) +1zyr 3.00 2005 5.74 Ki=1.8uM // 1zyr.pdf (STD) +2b1v 1.80 2006 5.74 Ki=1.8uM // 2b1v.pdf (458) +2c68 1.95 2005 5.74 IC50=1.8uM // 2c68.pdf (CT6) +2flb 1.95 2006 5.74 Ki=1.8uM // 2flb.pdf (6NH) +2las NMR 2011 5.74 Kd~1.8uM // 2las.pdf (13-mer) +2pgz 1.76 2007 5.74 Kd=1.8uM // 2pgz.pdf (COC) +2ph8 1.70 2008 5.74 IC50=1800nM // 2ph8.pdf (35A) +2pqc 1.60 2008 5.74 Kd=1.8uM // 2pq9.pdf (RC1) +2viy 1.82 2008 5.74 IC50=1.8uM // 2viy.pdf (VG3) +2xk1 2.80 2011 5.74 IC50=1.8uM // 2xk1.pdf (EWB) +2zvj 2.30 2009 5.74 IC50=1.8uM // 2zvj.pdf (KOM) +3bzi 2.10 2008 5.74 Kd=1.8uM // 2ojs.pdf (9-mer) +3d1f 2.00 2008 5.74 Kd=1.8uM // 3d1e.pdf (9-mer) +3g9n 2.80 2009 5.74 Ki=1.8uM // 3g90.pdf (J88) +3gpe 2.00 2009 5.74 Kd=1.8uM // 3gpe.pdf (PT5) +3gy2 1.57 2010 5.74 Kd=1.80uM // 3gy2.pdf (BRN) +3ivx 1.73 2009 5.74 Kd=1.8uM // 3imc.pdf (FG6) +3jyj 1.87 2010 5.74 Ki=1.8uM // 3i6c.pdf (JZI) +3kr1 2.30 2010 5.74 Kd=1.8uM // 3kpj.pdf (VGD) +3o0e 3.01 2010 5.74 Kd=1.8uM // 3o0e.pdf (17-mer) +3o1d 2.40 2011 5.74 Kd=1.8uM // 3o1d.pdf (13-mer) +3o1e 2.50 2011 5.74 Kd=1.8uM // 3o1e.pdf (13-mer) +3pb7 1.40 2011 5.74 Ki=1.817uM // 3pb7.pdf (PBD) +3qw7 1.50 2012 5.74 IC50=1.8uM // 3qw5.pdf (5-mer) +3ut5 2.73 2012 5.74 Kd=1.8uM // 3ut5.pdf (4-mer) +3v7c 2.70 2012 5.74 Ki=1.83uM // 3v7c.pdf (C77) +3wz7 1.90 2015 5.74 Ki=1.8uM // 3wz6.pdf (IXY) +4d1d 3.70 2014 5.74 Kd=1.8uM // 4d1a.pdf (5ND/5NL) +4d8n 1.68 2012 5.74 IC50=1.8uM // 3vfe.pdf (0HM) +4dk8 2.75 2012 5.74 IC50=1.8uM // 4dk7.pdf (0KT) +4dwb 2.10 2013 5.74 IC50=1840nM // 4dwb.pdf (0M7) +4f70 3.00 2013 5.74 Kd=1.82uM // 4f6s.pdf (0ST) +4gao 3.28 2012 5.74 Kd=1.8uM // 4gao.pdf (12-mer) +4gz3 1.90 2012 5.74 IC50=1.8uM // 4gz3.pdf (UDP) +4ibm 1.80 2013 5.74 IC50=1.8uM // 4ibm.pdf (IR1) +4j3i 1.24 2014 5.74 IC50=1.8uM // 4j1p.pdf (1K0) +4jv9 2.50 2013 5.74 IC50=1.8uM // 4jv7.pdf (1MO) +4knr 2.10 2014 5.74 IC50=1.8uM // 4knr.pdf (1S8) +4lps 2.00 2013 5.74 Kd=1.8uM // 4lps.pdf (GDP) +4mp7 1.80 2014 5.74 Kd=1827nM // 4mp2.pdf (PFT) +4o2a 2.50 2014 5.74 Kd=1.8uM // 4o2a.pdf (2RR) +4o2b 2.30 2014 5.74 Ki=1.8uM // 4o2a.pdf (LOC) +4p4d 1.65 2015 5.74 IC50=1800nM // 4p44.pdf (2GR) +4rxa 2.20 2015 5.74 IC50=1.8uM // 4rxa.pdf (3F2) +4tkh .93 2015 5.74 Kd=1.84uM // 3wvm.pdf (MYR) +4yog 2.00 2015 5.74 IC50=1.8uM // 4yo9.pdf (4F5) +4zsp 1.91 2015 5.74 IC50=1.83uM // 4zsm.pdf (4RZ) +5am5 2.26 2015 5.74 IC50=1.82uM // 5ai0.pdf (6NZ) +5cbr 2.00 2015 5.74 Kd=1.80uM // 5cbr.pdf (4ZK) +2ya8 1.75 2011 5.75 Ki=1.77uM // 2ya5.pdf (G39) +3btc 2.90 2008 5.75 Kd=1.77uM // 3bt9.pdf (MGR) +3pa8 2.00 2010 5.75 IC50=1.78uM // 3pa8.pdf (621) +4b4q 2.00 2012 5.75 Kd=1.76uM // 4b4q.pdf (6-mer) +4dcd 1.69 2012 5.75 IC50=1.77uM // 3ur9.pdf (K36) +4iku 1.30 2013 5.75 IC50=1.79uM // 4ikr.pdf (SHX) +4mn3 1.54 2014 5.75 Kd=1.77uM // 4mn3.pdf (7-mer) +4uva 2.90 2014 5.75 IC50=1.78uM // 4uv8.pdf (D73) +1p1o 1.60 2003 5.76 Kd=1.74uM // 1p1o.pdf (QUS) +1rhm 2.50 2004 5.76 IC50=1735nM // 1rhm.pdf (NA4) +2cmc 2.20 2006 5.76 IC50=1.75uM // 2cmc.pdf (DFM) +2gg7 1.12 2006 5.76 IC50=1.75uM // 2gg0.pdf (U14) +2qta 1.85 2007 5.76 Kd=1.75uM // 2qta.pdf (TDP) +3asl 1.41 2012 5.76 Kd=1.73uM // 3ask.pdf (11-mer) +3rz3 2.30 2011 5.76 IC50=1.72uM // 3rz3.pdf (U94) +4a95 1.55 2012 5.76 Ki=1.73uM // 4a95.pdf (9MT) +4mnw 1.49 2014 5.76 Ki=1.72uM // 4mnv.pdf (14-mer) +4muv 1.25 2014 5.76 Kd=1731nM // 4muv.pdf (PCG) +4nwc 2.01 2014 5.76 Ki=1.74uM // 4nwc.pdf (2QE) +4oee 1.50 2014 5.76 Kd=1.73uM // 4oee.pdf (GNX-IDY) +1ddm NMR 2000 5.77 Kd=1.7uM // 1ddm.pdf (11-mer) +1jj9 2.00 2001 5.77 IC50=1.7uM // 1jj9.pdf (BBT) +1jmf 2.50 1998 5.77 Kd=1.7uM // 1jmf.pdf (UMP) +1kds 2.15 2002 5.77 Ki=1.7uM // 1kds.pdf (NPB) +1o5b 1.85 2004 5.77 Ki=1.7uM // 1o5b.pdf (ESI) +1q66 1.75 2004 5.77 Ki=1.7uM // 1q66.pdf (KMB) +1ur9 1.80 2004 5.77 Ki=1.7uM // 1ur9.pdf (3-mer) +1xh8 1.60 2005 5.77 IC50=1700nM // 1xh8.pdf (R55) +1y3w 1.80 2005 5.77 Ki=1680nM // 1y3w.pdf (UIP) +2boj 1.80 2006 5.77 Kd=1.7uM // 2boj.pdf (ARW) +2gg0 1.28 2006 5.77 IC50=1.7uM // 2gg0.pdf (U11) +2h44 1.80 2006 5.77 IC50=1.7uM // 2h44.pdf (7CA) +2pg2 1.85 2007 5.77 IC50=1.7uM // 2pg2.pdf (K01) +2psx 2.30 2007 5.77 Ki=1.7uM // 2psx.pdf (4-mer) +2vcg 1.90 2008 5.77 IC50=1.69uM // 2vcg.pdf (S17) +2xp7 2.00 2011 5.77 Kd=1.7uM // 2xp3.pdf (4F8) +2ynr 2.30 2013 5.77 Kd=1.70uM // 2ynr.pdf (12-mer) +3cs8 2.30 2008 5.77 IC50=1.7uM // 3cs8.pdf (12-mer) +3cso 2.71 2009 5.77 Ki=1.7uM // 3cso.pdf (XNI) +3d1e 1.90 2008 5.77 Kd=1.7uM // 3d1e.pdf (10-mer) +3eg6 1.72 2008 5.77 Kd=1.7uM // 3eg6.pdf (13-mer) +3k00 1.55 2010 5.77 Kd=1.7uM // 3jyr.pdf (MTT) +3k8d 1.90 2009 5.77 Kd=1.7uM // 3k8d.pdf (KDO) +3njy 2.60 2010 5.77 IC50=1.7uM // 3njy.pdf (8XQ) +3plu 1.40 2011 5.77 Kd=1.69uM // 3plu.pdf (19-mer) +3qfv 2.65 2011 5.77 IC50=1.69uM // 3qfv.pdf (NM7) +3qxc 1.34 2011 5.77 Kd=1.7uM // 3mle.pdf (ATP) +3rm4 1.90 2011 5.77 Kd=1.69uM // 3rm4.pdf (3RM) +3rum 1.85 2012 5.77 Kd=1.7uM // 3rul.pdf (7-mer) +4fxq 1.96 2012 5.77 Kd=1.7uM // 4fk7.pdf (G9L) +4j45 1.48 2013 5.77 Ki=1.7uM // 4j44.pdf (4-mer) +4lbo 1.65 2014 5.77 Kd=1.7uM // 4lbl.pdf (3-mer) +4mbf 1.54 2014 5.77 Ki=1.7uM // 4mbf.pdf (2AW) +4oaz 2.25 2014 5.77 Kd~1.7uM // 4oay.pdf (C2Z) +4q9o 2.20 2014 5.77 Kd=1.7uM // 4q9m.pdf (2ZW) +4qwj 2.90 2015 5.77 IC50=1.686uM // 4qux.pdf (3BV) +4u03 2.04 2014 5.77 IC50=1.69uM // 4u03.pdf (TLL) +4u0m 2.30 2014 5.77 IC50=1.69uM // 4u03.pdf (TLL) +4u0n 2.10 2014 5.77 IC50=1.69uM // 4u03.pdf (TLL) +4um1 2.83 2015 5.77 Ki=1700nM // 4um1.pdf (09P) +4yuw 1.97 2015 5.77 IC50=1.7uM // 4yuw.pdf (4JU) +4zdu 2.30 2015 5.77 Kd=1.7uM // 4zdu.pdf (16-mer) +5d1t 2.20 2015 5.77 IC50=1.7uM // 4wf6.pdf (56R) +2x7s 1.64 2010 5.78 Ki=1660nM // 2x7s.pdf (WZC) +3dpd 2.85 2008 5.78 IC50=1.66uM // 3dpd.pdf (41A) +3r5n 2.00 2012 5.78 Kd=1.67uM // 3r5m.pdf (MLO) +3sjo 1.70 2011 5.78 IC50=1.65uM // 3sj9.pdf (AG7) +4ght 1.96 2013 5.78 IC50=1.67uM // 4ght.pdf (AG7) +4l4v 1.90 2013 5.78 Kd=1.65uM // 4l4t.pdf (1VY) +4mw6 2.56 2014 5.78 IC50=1678nM // 4mvw.pdf (2EE) +4z2k 2.30 2015 5.78 IC50=1.66uM // 4z2g.pdf (M6E) +5dda 1.83 2015 5.78 IC50=1653nM // 5dd9.pdf (59M) +1hmt 1.40 1995 5.79 Kd=1.64uM // 1hmt.pdf (STE) +1y57 1.91 2005 5.79 IC50=1633nM // 1y57.pdf (MPZ) +2qe5 2.60 2007 5.79 IC50=1.64uM // 2qe2.pdf (617) +2y5h 1.33 2011 5.79 Ki=1620nM // 2y5f.pdf (Y5H) +4bqt 2.88 2013 5.79 Kd=1640nM // 4afo.pdf (C5E) +4q4q 1.41 2014 5.79 Kd=1638.9nM // 4q4o.pdf (SAQ) +1a8t 2.55 1998 5.80 Ki=1.6uM // 1a8t.pdf (061) +1c3i 1.83 2000 5.80 IC50=1.6uM // 1c3i.pdf (TR1) +1dub 2.50 1997 5.80 Ki=1.6uM // 1dub.pdf (CAA) +1g3c 1.80 2001 5.80 Ki=1.6uM // 1g3c.pdf (109) +1ggd 1.50 2000 5.80 Kd=1.6uM // 1ggd.pdf (FAF) +1jlx 2.20 1997 5.80 IC50=1.6uM // 1jlx.pdf (3-mer) +1jvp 1.53 2001 5.80 IC50=1.6uM // 1jvp.pdf (LIG) +1kpm 1.80 2002 5.80 Ki=1.59uM // 1kpm.pdf (VIT) +1njb 2.74 1996 5.80 Kd=1.6uM // 1njb.pdf (UMP) +1ppm 1.70 1993 5.80 Ki=1600nM // 1ppm.pdf (5-mer) +1wug NMR 2005 5.80 IC50=1.6uM // 1wug.pdf (NP1) +2i40 2.80 2006 5.80 IC50=1.58uM // 2i40.pdf (BLZ) +2q88 1.90 2008 5.80 Kd=1.6uM // 2q88.pdf (4CS) +2q95 1.70 2008 5.80 IC50=1.6uM // 2q92.pdf (A05) +2xk6 2.20 2010 5.80 IC50=1.6uM // 2xk3.pdf (EQH) +3bl2 2.30 2008 5.80 Kd=1580nM // 3bl2.pdf (19-mer) +3e63 1.90 2008 5.80 IC50=1.6uM // 3e62.pdf (5B2) +3fyz 2.10 2010 5.80 Ki=1.6uM // 3fv7.pdf (MXC) +3iaw 1.61 2011 5.80 Kd=1.57uM // 3fsm.pdf (2NC) +3il5 2.60 2009 5.80 IC50=1.6uM // 3il5.pdf (B82) +3k16 3.00 2010 5.80 Ki=1.6uM // 3k05.pdf (4-mer) +3mbz 2.60 2011 5.80 Ki=1.6uM // 3mbz.pdf (MXC) +3q72 1.66 2011 5.80 Kd=1574nM // 3q72.pdf (GNP) +3q7p 2.50 2011 5.80 Kd=1574nM // 3q72.pdf (GNP) +3v31 1.57 2012 5.80 Kd=1.6uM // 3uxg.pdf (18-mer) +4acf 2.00 2012 5.80 IC50=1.6uM // 4acf.pdf (46B) +4ezx 1.70 2013 5.80 Kd=1.6uM // 4ezo.pdf (7-mer) +4f6v 2.30 2012 5.80 IC50=1.6uM // 3th8.pdf (ZYM) +4g8v 1.70 2012 5.80 Ki=1.6uM // 4g8v.pdf (0EY) +4int 2.90 2013 5.80 IC50=1.6uM // 4inr.pdf (1G5) +4k3p 2.15 2013 5.80 Kd=1.6uM // 4k3k.pdf (6-mer) +4mzj 1.47 2013 5.80 IC50=1.6uM // 4mzj.pdf (19-mer) +4oyb 1.70 2014 5.80 IC50=1.6uM // 4oya.pdf (1VJ) +4rhx 2.03 2015 5.80 Ki=1.6uM // 4rht.pdf (3QF) +4wph 2.92 2015 5.80 Kd=1.6uM // 4wph.pdf (11-mer) +4ymq 2.00 2015 5.80 Kd=1.6uM // 4ymq.pdf (ZBD) +4ysl 1.46 2015 5.80 Kd=1.6uM // 4ysl.pdf (GSH) +5auy 2.00 2015 5.80 IC50=1.6uM // 5aut.pdf (MRI) +1h8s 2.40 2001 5.81 Kd=1.54uM // 1h8s.pdf (AIC) +1lkl 1.80 1996 5.81 Kd=1540nM // 1lkl.pdf (5-mer) +2wi4 2.40 2009 5.81 IC50=1.56uM // 2wi1.pdf (ZZ4) +2zju 2.58 2008 5.81 Kd=1.557uM // 2zju.pdf (IMI) +3ual 1.80 2012 5.81 Kd=1.55uM // 3ual.pdf (14-mer) +11gs 2.30 1999 5.82 Ki=1.5uM // 11gs.pdf (GTT-EAA) +1apb 1.76 1992 5.82 Kd=1.51uM // 1apb.pdf (FCA/FCB) +1bbz 1.65 1998 5.82 Kd=1.5uM // 1bbz.pdf (11-mer) +1hdq 2.30 2001 5.82 Ki=1.5uM // 1hdq.pdf (INF) +1kav 2.35 2002 5.82 Ki=1.5uM // 1kav.pdf (FEP) +1ktt 2.10 2002 5.82 IC50=1.5uM // 1ktt.pdf (C02) +1lqe 2.20 2003 5.82 Ki=1507nM // 1lqe.pdf (IMA) +1ntv 1.50 2003 5.82 Kd=1.5uM // 1ntv.pdf (14-mer) +1ols 1.85 2003 5.82 Kd=1.52uM // 1ols.pdf (TDP) +1qm5 2.00 2000 5.82 Ki=1.5uM // 1qm5.pdf (5-mer) +1rri 2.00 2004 5.82 IC50=1.5uM // 1rri.pdf (A45) +1urg 1.80 2003 5.82 Kd=1.5uM // 1urg.pdf (MAL) +1vwn 1.85 1998 5.82 Kd=1.5uM // 1vwn.pdf (8-mer) +1z9j 4.50 2005 5.82 Kd=1.5uM // 1z9j.pdf (MN+) +1zyj 2.00 2005 5.82 IC50=1.5uM // 1zyj.pdf (BI5) +2g6q 2.00 2006 5.82 Kd=1.5uM // 2g6q.pdf (12-mer) +2llo NMR 2012 5.82 Kd=1.5uM // 2llo.pdf (19-mer) +2llq NMR 2012 5.82 Kd=1.5uM // 2llq.pdf (19-mer) +2nn1 1.65 2007 5.82 Kd=1.5uM // 2nmx.pdf (M28) +2nq6 1.50 2006 5.82 IC50=1.5uM // 2nq6.pdf (HM4) +2vtr 1.90 2008 5.82 IC50=1.5uM // 2vta.pdf (LZB) +2xez 2.25 2010 5.82 IC50=1.5uM // 2xey.pdf (XEZ) +2xk7 1.99 2010 5.82 IC50=1.5uM // 2xk3.pdf (30E) +2y8l 2.50 2011 5.82 Kd=1.5uM // 2y8l.pdf (ADP) +2y8q 2.80 2011 5.82 Kd=1.5uM // 2y8l.pdf (ADP) +2ym4 2.35 2012 5.82 IC50=1.5uM // 2ym3.pdf (4YM) +3b7i 1.75 2007 5.82 Ki=1.5uM // 3b3c.pdf (LPA) +3bet 1.85 2008 5.82 IC50=1.5uM // 3bet.pdf (CTF) +3doy 2.40 2009 5.82 IC50=1.52uM // 3doy.pdf (2BE) +3dp2 2.40 2009 5.82 IC50=1.50uM // 3doy.pdf (4BE) +3dp3 2.30 2009 5.82 IC50=1.52uM // 3doy.pdf (4BB) +3e1r 2.00 2008 5.82 Kd=1.5uM // 3e1r.pdf (13-mer) +3fzs 1.75 2009 5.82 IC50=1.5uM // 3fzp.pdf (B96) +3gss 1.90 1997 5.82 Ki=1.5uM // 3gss.pdf (GTT-EAA) +3h6z 2.80 2009 5.82 Kd=1.5uM // 3h6z.pdf (6-mer) +3ind 2.25 2010 5.82 IC50=1.53uM // 3ind.pdf (593) +3iue 1.73 2009 5.82 Kd=1.5uM // 3imc.pdf (FG3) +3nzw 2.50 2011 5.82 IC50=1.5uM // 3nzj.pdf (5-mer) +3owk 1.80 2010 5.82 IC50=1.5uM // 3owj.pdf (18E) +3qqa 2.20 2011 5.82 Kd=1.5uM // 3qps.pdf (TCH) +3qqs 1.97 2012 5.82 Ki=1.5uM // 3qqs.pdf (17C) +3wz8 1.45 2015 5.82 Ki=1.5uM // 3wz6.pdf (IXV) +4a9n 1.85 2012 5.82 IC50=1.5uM // 4a9m.pdf (A9N) +4dld 2.00 2012 5.82 Ki=1.5uM // 4dld.pdf (TZG) +4e9u 2.10 2012 5.82 Ki=1.5uM // 4e9u.pdf (RWY) +4imq 1.50 2013 5.82 Ki=1.5uM // 4imq.pdf (4-mer) +4k9g 1.55 2014 5.82 IC50=1.5uM // 4k9g.pdf (1Q1) +4lj8 2.10 2014 5.82 Kd=1.5uM // 4lj5.pdf (ADP) +4mcb 1.94 2013 5.82 IC50=1.5uM // 4mcb.pdf (21W) +4p5d 2.11 2014 5.82 Ki=1.5uM // 4p5d.pdf (N6P) +4pnt 1.60 2014 5.82 IC50=1.5uM // 4pml.pdf (IQD) +4r4o 1.33 2014 5.82 Kd=1.5uM // 4r4o.pdf (3HW) +4rn2 2.39 2015 5.82 IC50=1500nM // 4rn0.pdf (L7G) +4rqk 1.55 2014 5.82 Kd=1.5uM // 4rqk.pdf (R1S) +4u0u 2.98 2014 5.82 Kd=1.52uM // 4u04.pdf (ADP) +4xs2 2.73 2015 5.82 IC50=1.52uM // 4xs2.pdf (42P) +4yax 2.25 2015 5.82 IC50=1.5uM // 4yab.pdf (4AE) +4ycv 3.41 2015 5.82 Kd=1.5uM // 4ycv.pdf (KRS) +4z84 1.55 2015 5.82 Ki=1500nM // 4z83.pdf (NVX) +4zec 2.15 2015 5.82 Kd=1.5uM // 4ra1.pdf (C84) +3buw 1.45 2008 5.83 Kd=1.49uM // 3bum.pdf (13-mer) +4do5 1.51 2012 5.83 Ki=1.48uM // 4do4.pdf (DGJ) +4edy 1.72 2012 5.83 IC50=1480nM // 4ec0.pdf (9PQ) +3sm1 1.50 2011 5.84 Ki=1442nM // 3slz.pdf (6-mer) +4bzn 1.90 2013 5.84 IC50=1.441uM // 4bzn.pdf (UGX) +4km2 1.40 2013 5.84 Kd=1.43uM // 4klx.pdf (TOP) +4oex 2.14 2015 5.84 Kd=1.45uM // 4oew.pdf (5EO) +1abt NMR 1994 5.85 Kd=1.4uM // 1abt.pdf (12-mer) +1bdl 2.80 1998 5.85 Ki=1.41uM // 1bdl.pdf (IM1) +1juf 2.00 2002 5.85 IC50=1400nM // 1juf.pdf (9-mer) +1k4g 1.70 2002 5.85 Ki=1.4uM // 1k4g.pdf (AIQ) +1ny0 1.75 2003 5.85 Ki=1.4uM // 1ny0.pdf (NBF) +1o2u 1.41 2003 5.85 Ki=1.4uM // 1o2u.pdf (847) +1o2v 1.50 2003 5.85 Ki=1.4uM // 1o2v.pdf (847) +1o2w 1.38 2003 5.85 Ki=1.4uM // 1o2w.pdf (847) +1o2x 1.46 2003 5.85 Ki=1.4uM // 1o2x.pdf (847) +1o2y 1.45 2003 5.85 Ki=1.4uM // 1o2y.pdf (847) +1ogz 2.30 2003 5.85 Kd=1.4uM // 1ogz.pdf (EQU) +1q54 1.93 2003 5.85 Ki=1.4uM // 1q54.pdf (BHI) +1q63 1.85 2004 5.85 Ki=1.4uM // 1q63.pdf (AIQ) +1qbn 1.80 2000 5.85 Ki=1400nM // 1qbn.pdf (688) +1tqf 1.80 2004 5.85 IC50=1.4uM // 1tqf.pdf (32P) +1u1w 1.35 2004 5.85 Kd=1.4uM // 1u1w.pdf (3HA) +1utz 2.50 2004 5.85 IC50=1.4uM // 1utz.pdf (PF3) +1yw7 1.85 2006 5.85 IC50=1.4uM // 1yw7.pdf (A41) +2bro 2.20 2005 5.85 IC50=1.4uM // 2bro.pdf (DF2) +2e5y 1.92 2007 5.85 Kd=1.4uM // 2e5y.pdf (ATP) +2g19 1.70 2006 5.85 IC50=1.4uM // 2g19.pdf (4HG) +2liq NMR 2012 5.85 Kd=1.4uM // 2liq.pdf (3-mer) +2lnw NMR 2012 5.85 Kd=1.40uM // 2lnw.pdf (9-mer) +2oc7 2.70 2007 5.85 Ki=1.4uM // 2obo.pdf (HU4) +2pu1 1.80 2007 5.85 Ki=1.4uM // 2pty.pdf (FSG) +2r3t 1.80 2008 5.85 Ki=1.4uM // 2r38.pdf (G4G) +2vmf 2.10 2008 5.85 Kd=1400nM // 2vjx.pdf (MVL) +2z94 1.78 2007 5.85 Ki=1.4uM // 2z94.pdf (TLD) +3ax5 2.20 2011 5.85 Kd=1.4uM // 3awr.pdf (11-mer) +3d28 2.30 2009 5.85 IC50=1.4uM // 3d28.pdf (B34) +3dp0 2.50 2009 5.85 IC50=1.42uM // 3doy.pdf (2BC) +3duy 1.97 2009 5.85 IC50=1.4uM // 3duy.pdf (AFJ) +3e5u 1.83 2008 5.85 Kd=1.4uM // 3e5u.pdf (3C4) +3ehy 1.90 2009 5.85 Ki=1.4uM // 3ehx.pdf (TBL) +3fxb 2.90 2009 5.85 Kd=1.4uM // 3fxb.pdf (4CS) +3r9n 1.75 2012 5.85 IC50=1.4uM // 3qqk.pdf (Z68) +4b6r 2.00 2012 5.85 Ki=1420nM // 4b6o.pdf (9ZT) +4bis 2.49 2014 5.85 IC50=1.4uM // 4bis.pdf (8HQ) +4des 1.75 2012 5.85 Kd=1.40uM // 4der.pdf (57D) +4ehm 2.20 2012 5.85 IC50=1.4uM // 4ehm.pdf (PJA) +4gsc 2.81 2013 5.85 IC50=1.4uM // 2ypu.pdf (MGW) +4jv8 1.45 2013 5.85 Kd=1.42uM // 4jv6.pdf (1M1) +4msu 2.50 2014 5.85 IC50=1.42uM // 4msu.pdf (2EU) +4nak 1.80 2014 5.85 IC50=1.4uM // 4nak.pdf (PBQ) +4pnm 2.19 2014 5.85 IC50=1.4uM // 4pml.pdf (NU1) +4qdk 1.70 2014 5.85 Kd=1.4uM // 4qdk.pdf (SAH) +4qr3 1.37 2015 5.85 IC50=1.40uM // 4qr3.pdf (BNJ) +4qw6 2.90 2015 5.85 IC50=1.397uM // 4qux.pdf (3BV) +4rww 1.60 2014 5.85 Kd=1.4uM // 4rww.pdf (2BA) +4w50 2.42 2014 5.85 Kd=1400nM // 4w4z.pdf (12-mer) +4z2l 2.30 2015 5.85 IC50=1.41uM // 4z2g.pdf (M6F) +5a2j 1.65 2015 5.85 Kd=1.4uM // 5a2i.pdf (6-mer) +4xya 2.05 2015 5.86 Kd=1370nM // 4xy8.pdf (43S) +1kl3 1.70 2002 5.86 Kd=1.37uM // 1kl3.pdf (9-mer) +2v6n 1.98 2008 5.86 Ki=1.38uM // 2v6n.pdf (XP1) +3lpu 1.95 2010 5.86 IC50=1.37uM // 3lpu.pdf (976) +3r6t 1.20 2012 5.86 IC50=1.368uM // 3r6t.pdf (LU1) +3vf3 1.48 2012 5.86 IC50=1.37uM // 3veu.pdf (0GS) +4ajw 2.80 2012 5.86 IC50=1395nM // 4ajw.pdf (VWN) +4azc 2.09 2013 5.86 Kd=1.38uM // 4az5.pdf (NGW) +4jn4 2.30 2013 5.86 Kd=1.38uM // 4jn4.pdf (ATP) +4jne 1.96 2013 5.86 Kd=1.38uM // 4jn4.pdf (ATP) +4mga 1.80 2014 5.86 Kd=1.37uM // 4mg5.pdf (27L) +5akj 2.03 2015 5.86 IC50<1.37uM // 5ai0.pdf (6N4) +2cm8 2.10 2006 5.87 IC50=1.35uM // 2cm8.pdf (F16) +2uzv 2.50 2007 5.87 IC50=1.36uM // 2uzv.pdf (SS5) +3tcg 2.00 2011 5.87 Kd=1.36uM // 3tcf.pdf (3-mer) +4mwc 2.65 2014 5.87 IC50=1360nM // 4mvw.pdf (2EM) +4xkc 2.00 2015 5.87 Kd=1.36uM // 4xkb.pdf (MD9) +1u6q 2.02 2004 5.88 Ki=1.31uM // 1u6q.pdf (745) +3bim 2.60 2008 5.88 Kd=1.32uM // 3bim.pdf (19-mer) +3kjq 1.80 2010 5.88 Ki=1.32uM // 3kjf.pdf (B94) +3zlk 1.95 2013 5.88 IC50=1.32uM // 4arw.pdf (Y46) +4cfl 1.32 2014 5.88 Kd=1.33uM // 4cfk.pdf (8DQ) +4pgc 2.30 2015 5.88 Kd=1311nM // 4pg9.pdf (9-mer) +4zei 2.30 2015 5.88 Kd=1.33uM // 4ra1.pdf (LAO) +5am0 1.88 2015 5.88 IC50=1.32uM // 5ai0.pdf (LWS) +5cyi 2.00 2015 5.88 Kd=1.31uM // 5cyi.pdf (55S) +1b3l 2.00 1998 5.89 Kd=1300nM // 1b3l.pdf (3-mer) +1dzj 2.00 2000 5.89 IC50=1.3uM // 1dzj.pdf (SES) +1e1x 1.85 2001 5.89 Ki=1.3uM // 1e1x.pdf (NW1) +1ett 2.50 1994 5.89 Ki=1.3uM // 1ett.pdf (3-mer) +1fpi 2.30 1996 5.89 IC50=1.3uM // 1fpi.pdf (AMP) +1y8o 2.48 2005 5.89 Kd=1.30uM // 1y8o.pdf (ADP) +1ydk 1.95 2005 5.89 Kd=1.3uM // 1ydk.pdf (GTX) +1zlw 2.85 2005 5.89 Kd=1.3uM // 1zls.pdf (7-mer) +2brm 2.20 2005 5.89 Ki=1.3uM // 2brm.pdf (DFZ) +2e9d 2.50 2007 5.89 IC50=1.3uM // 2e8t.pdf (B76) +2eg7 2.00 2007 5.89 Ki=1.3uM // 2eg7.pdf (OTD) +2j9a 1.73 2006 5.89 IC50=1.3uM // 2j9a.pdf (5-mer) +2jbl 2.40 2007 5.89 IC50=1.3uM // 2jbl.pdf (SMA) +2mpm NMR 2014 5.89 Kd=1.3uM // 2mpm.pdf (16-mer) +2ooh 1.85 2007 5.89 IC50=1.3uM // 2ooh.pdf (OX3) +2oqs NMR 2007 5.89 Kd=1.3uM // 2oqs.pdf (6-mer) +2ph9 2.88 2007 5.89 Kd=1.3uM // 2pgz.pdf (GNT) +2qlb 2.25 2007 5.89 Ki=1.3uM // 2ql5.pdf (5-mer) +2qm7 1.85 2007 5.89 Kd=1.3uM // 2qm7.pdf (GDP) +2tmn 1.60 1989 5.89 Ki=1.3uM // 2tmn.pdf (3-mer) +2viq 2.00 2008 5.89 IC50=1.3uM // 2vin.pdf (D55) +2xas 3.20 2010 5.89 Ki=1.3uM // 2xaf.pdf (M80) +2y3p 2.62 2010 5.89 Kd=1.3uM // 2wl2.pdf (SM8) +2y8i 3.13 2011 5.89 Kd=1.3uM // 2y8i.pdf (ADP) +3b5d 3.80 2007 5.89 Ki=1.3uM // 3b5d.pdf (P4P) +3b62 4.40 2007 5.89 Ki=1.3uM // 3b62.pdf (P4P) +3bg8 1.60 2008 5.89 IC50=1.3uM // 3bg8.pdf (INH) +3bu6 1.95 2008 5.89 Kd=1.3uM // 3bu3.pdf (15-mer) +3e0q 1.90 2009 5.89 IC50=1.3uM // 3e0q.pdf (JFD) +3eeb 2.10 2008 5.89 Kd=1.3uM // 3eeb.pdf (IHP) +3f9n 1.90 2009 5.89 IC50=1.3uM // 3f9n.pdf (38M) +3fci 1.27 2009 5.89 IC50=1.3uM // 3fcf.pdf (3FI) +3ghe 2.40 2009 5.89 Kd=1.3uM // 3ghb.pdf (15-mer) +3h1x 1.40 2009 5.89 Kd=1.3uM // 3h1x.pdf (IMN) +3m54 1.60 2010 5.89 Kd=1.3uM // 3m53.pdf (11-mer) +3qgw 2.10 2011 5.89 Ki=1.3uM // 3qgw.pdf (L7A) +3u9c 3.20 2012 5.89 Ki=1.3uM // 3u87.pdf (04G) +3uev 1.90 2011 5.89 Kd=1.29uM // 3ueu.pdf (MYR) +3wgw 2.80 2014 5.89 IC50=1.3uM // 3wgw.pdf (T2B) +3wzu 3.01 2015 5.89 IC50=1.3uM // 3wzu.pdf (1FM) +4a23 2.40 2011 5.89 IC50=1.3uM // 4a23.pdf (C56) +4arb 2.25 2012 5.89 Kd=1.3uM // 4ara.pdf (C57) +4b71 2.50 2012 5.89 IC50=1.3uM // 4b6e.pdf (DJL) +4de0 1.12 2012 5.89 Ki=1.3uM // 4dds.pdf (0JB) +4e28 2.30 2012 5.89 Ki=1.3uM // 4e28.pdf (0MZ) +4gpl 3.00 2013 5.89 Ki=1.3uM // 4gpl.pdf (7-mer) +4hva 2.07 2013 5.89 Kd=1.3uM // 4hva.pdf (4HV) +4iu0 1.77 2013 5.89 Ki=1.3uM // 4iu0.pdf (ABH) +4p6e 1.80 2014 5.89 IC50=1290nM // 4p6e.pdf (2FC) +4q3q 2.00 2014 5.89 Kd=1.3uM // 4q3q.pdf (ABH) +4tkn 3.00 2014 5.89 Kd=1.3uM // 4tkn.pdf (19-mer) +4uat 1.30 2014 5.89 Ki~1.3uM // 4uat.pdf (XBP) +4uau 1.45 2014 5.89 Ki~1.3uM // 4uau.pdf (XBP) +4wk1 1.98 2014 5.89 Kd=1.3uM // 4wk1.pdf (2BA) +4x3s 1.60 2015 5.89 Kd=1.3uM // 4x3k.pdf (10-mer) +4xyn 2.55 2015 5.89 Kd=1.3uM // 4xyn.pdf (15-mer) +1v2n 1.80 2004 5.90 Ki=1.25uM // 1v2n.pdf (BBA) +2ew5 2.20 2006 5.90 IC50=1.25uM // 2ew5.pdf (Y12) +2weq 2.20 2009 5.90 Kd=1.27uM // 2wep.pdf (GMY) +3old 2.00 2011 5.90 Ki=1254.9nM // 3old.pdf (6-mer) +3wti 2.68 2015 5.90 Kd=1.27uM // 3wth.pdf (CT4) +4azp 2.10 2013 5.90 IC50=1.26uM // 4azm.pdf (A9M) +4bw1 1.40 2013 5.90 IC50=1.26uM // 4bw1.pdf (S5B) +4kne 2.00 2013 5.90 Kd=1.26uM // 4klx.pdf (1CY) +4lkt 2.57 2014 5.90 Ki=1.26uM // 4lkt.pdf (EIC) +4qxj 2.80 2015 5.90 IC50=1.265uM // 4qux.pdf (04C) +5a5r 2.01 2015 5.90 IC50=1.26uM // 5a5n.pdf (NP8) +5a5s 1.36 2015 5.90 IC50=1.26uM // 5a5n.pdf (NP8) +1ugx 1.60 2003 5.91 Kd=1.24uM // 1ugx.pdf (GAL-MGC) +2c0o 2.85 2006 5.91 IC50=1.22uM // 2c0o.pdf (L2G) +2g01 3.50 2006 5.91 IC50=1.22uM // 2g01.pdf (73Q) +2pv2 1.30 2007 5.91 Kd=1.23uM // 2pv2.pdf (12-mer) +3ebp 2.00 2009 5.91 Ki=1.24uM // 3ebo.pdf (CPB) +3jzk 2.10 2009 5.91 IC50=1.23uM // 3jzk.pdf (YIN) +4csd 1.35 2014 5.91 Kd=1.23uM // 4csd.pdf (MFU) +4mwe 2.45 2014 5.91 IC50=1231nM // 4mvw.pdf (2EN) +4rxh 1.76 2015 5.91 Kd=1.23uM // 4rxh.pdf (8-mer) +1a4h 2.50 1998 5.92 Kd=1.2uM // 1a4h.pdf (GDM) +1a4w 1.80 1998 5.92 Ki=1.2uM // 1a4w.pdf (4-mer) +1aj6 2.30 1998 5.92 Kd=1.2uM // 1aj6.pdf (NOV) +1jao 2.40 1996 5.92 Ki=1.2uM // 1jao.pdf (3-mer) +1kyv 2.40 2002 5.92 Kd=1.2uM // 1kyv.pdf (RBF) +1lvk 1.90 1998 5.92 Kd=1.2uM // 1lvk.pdf (MNT-BEF) +1ndv 2.30 2003 5.92 Ki=1200nM // 1ndv.pdf (FR0) +1o0h 1.20 2003 5.92 Ki=1.2uM // 1o0h.pdf (ADP) +1oay 2.66 2004 5.92 Kd=1.2uM // 1oay.pdf (FUR) +1ok7 1.65 2004 5.92 Kd=1.2uM // 1ok7.pdf (16-mer) +1pph 1.90 1994 5.92 Ki=1.2uM // 1pph.pdf (3-mer) +1qf2 2.06 1999 5.92 Ki=1200nM // 1qf2.pdf (TI3) +1qka 1.80 1999 5.92 Kd=1200nM // 1qka.pdf (3-mer) +1qwe NMR 1996 5.92 Kd=1.2uM // 1qwe.pdf (12-mer) +1ule 2.15 2004 5.92 Kd=1.2uM // 1ule.pdf (3-mer) +1vgc 1.90 1997 5.92 Ki=1.20uM // 1vgc.pdf (V36) +1yds 2.20 1997 5.92 Ki=1.2uM // 1yds.pdf (IQS) +1yet 1.90 1998 5.92 Kd=1.2uM // 1yet.pdf (GDM) +1yms 1.60 2005 5.92 Ki=1.2uM // 1yms.pdf (NBF) +2ans 2.50 1999 5.92 Kd=1.2uM // 2ans.pdf (2AN) +2g83 2.80 2006 5.92 Kd=1.2uM // 2g83.pdf (GDP) +2g9v 2.15 2007 5.92 IC50=1.21uM // 2g9q.pdf (IFM) +2iwu 2.80 2006 5.92 Kd=1.2uM // 2cgf.pdf (NP5) +2pmk 1.60 2008 5.92 Kd=1.2uM // 2pmk.pdf (128) +2q96 1.60 2008 5.92 IC50=1.2uM // 2q92.pdf (A18) +2xn3 2.09 2011 5.92 Kd=1198nM // 2xn3.pdf (ID8) +2zyn 1.70 2009 5.92 Kd=1.2uM // 2zym.pdf (BCD) +3hyf 1.70 2009 5.92 IC50=1.2uM // 3hyf.pdf (ON1) +3jq7 1.80 2009 5.92 Ki=1.2uM // 3bmc.pdf (DX2) +3kgu 1.85 2010 5.92 Kd=1.2uM // 3kgt.pdf (GEN) +3n5u 3.20 2010 5.92 Kd=1.2uM // 3n5u.pdf (13-mer) +3neo 2.00 2010 5.92 Kd=1.2uM // 3nee.pdf (G24) +3qo9 2.60 2011 5.92 IC50=1.2uM // 3qo9.pdf (QO9) +3r0h 2.60 2011 5.92 Kd=1.2uM // 3r0h.pdf (9-mer) +3r4m 1.70 2011 5.92 Ki=1.2uM // 3r4m.pdf (WOE) +3tkz 1.80 2011 5.92 Kd=1.2uM // 3tkz.pdf (10-mer) +3vqh 1.95 2012 5.92 IC50=1.2uM // 3vqh.pdf (IQB) +3zki 2.40 2013 5.92 IC50=1.2uM // 3zkg.pdf (WZV) +3zv7 2.26 2012 5.92 Ki=1.2uM // 3zv7.pdf (NHG) +3zvt 3.10 2012 5.92 Ki=1.2uM // 2y4a.pdf (B07) +4dgm 1.65 2012 5.92 IC50=1.2uM // 4dgm.pdf (AGI) +4dlj 2.60 2013 5.92 Kd=1.20uM // 4dli.pdf (6RG) +4gja 2.60 2013 5.92 IC50=1.2uM // 4gj8.pdf (0M3) +4h1j 2.00 2012 5.92 IC50=1200nM // 4h1j.pdf (0YH) +4hz5 2.70 2013 5.92 Ki=1.2uM // 4gee.pdf (19Y) +4kyh 2.50 2013 5.92 Ki=1.2uM // 4kyh.pdf (ZST) +4l3p 2.68 2013 5.92 IC50=1.2uM // 4l3p.pdf (1UH) +4lkk 2.49 2013 5.92 Kd=1.20uM // 4kol.pdf (3-mer) +4mdq 2.12 2013 5.92 Ki=1.2uM // 4mdn.pdf (28W) +4ot6 2.05 2014 5.92 IC50=1200nM // 4ot5.pdf (2V1) +4p0v 2.40 2014 5.92 IC50=1.2uM // 4p0v.pdf (1WO) +4p0x 2.50 2014 5.92 IC50=1.2uM // 4p0v.pdf (1WO) +4pz8 3.10 2014 5.92 Kd=1.19uM // 4pz6.pdf (18-mer) +4qye 2.05 2014 5.92 IC50=1.2uM // 4qye.pdf (3DL) +4rdn 2.10 2014 5.92 Kd=1.2uM // 4rdn.pdf (6MD) +4rme 2.30 2015 5.92 Kd=1.21uM // 4rfw.pdf (13-mer) +4u0f 2.22 2014 5.92 Kd=1.2uM // 4u0a.pdf (3A8) +4uvu 1.95 2015 5.92 IC50=1200nM // 4uvl.pdf (U1T) +4ux6 3.00 2014 5.92 IC50=1.2uM // 4ux6.pdf (YWO) +4y5d 1.20 2015 5.92 Kd=1.2uM // 4y59.pdf (MT6) +4ztl 2.39 2015 5.92 IC50=1.2uM // 4ztl.pdf (4S1) +5afx 2.39 2015 5.92 IC50=1.2uM // 5ael.pdf (PVZ) +1fv0 1.70 2002 5.93 Ki=1.18uM // 1fv0.pdf (9AR) +2hny 2.50 2006 5.93 IC50=1165nM // 2hny.pdf (NVP) +2xno 1.98 2011 5.93 IC50=1.18uM // 2xnm.pdf (ED8) +3ft4 1.90 2009 5.93 IC50=1.17uM // 3ft2.pdf (9-mer) +3pm1 2.80 2011 5.93 Kd=1.18uM // 3pm1.pdf (ET) +4i6b 1.80 2013 5.93 IC50=1.17uM // 4i5m.pdf (11G) +4op2 2.24 2014 5.93 IC50=1.176uM // 4op2.pdf (2UX) +4qwr 2.90 2015 5.93 IC50=1.184uM // 4qux.pdf (3BV) +1kv1 2.50 2002 5.94 Kd=1.16uM // 1kv1.pdf (BMU) +2c4g 2.70 2005 5.94 IC50=1.15uM // 2c4g.pdf (514) +2p99 1.80 2007 5.94 IC50=1.16uM // 2p98.pdf (YE6) +2woa 2.26 2009 5.94 IC50=1.15uM // 2wo8.pdf (576) +3lmk 2.44 2010 5.94 Ki=1.16uM // 3lmk.pdf (GLU) +3lnk 1.80 2010 5.94 IC50=1150nM // 3lnk.pdf (74A) +3nef 2.40 2010 5.94 IC50=1.14uM // 3nef.pdf (PYV) +3neg 2.80 2010 5.94 IC50=1.14uM // 3nef.pdf (PYV) +4mdl 1.52 2014 5.94 Ki=1.16uM // 4mdg.pdf (25Y) +4mr3 1.68 2013 5.94 Kd=1142nM // 4mr3.pdf (1K0) +4mr4 1.66 2013 5.94 Kd=1142nM // 4mr3.pdf (1K0) +4qh7 1.83 2014 5.94 Kd=1.14uM // 4qh7.pdf (12-mer) +4ra1 1.75 2015 5.94 Kd=1.16uM // 4ra1.pdf (ALX-BNX) +2weh 2.10 2009 5.95 Kd=1125nM // 2weg.pdf (FB1) +3zmi 2.20 2013 5.95 IC50=1.117uM // 3zmh.pdf (L6C) +3zot 2.40 2013 5.95 IC50=1.117uM // 3zmh.pdf (L6C) +4rhy 2.32 2015 5.95 Ki=1.13uM // 4rht.pdf (3QG) +5ale 1.95 2015 5.95 IC50=1.132uM // 5ai0.pdf (ONR) +5bpe 2.70 2015 5.95 IC50=1.13uM // 5bpe.pdf (E22) +1b9j 1.80 1999 5.96 Kd=1100nM // 1b9j.pdf (3-mer) +1d6w 2.00 2000 5.96 Ki=1100nM // 1d6w.pdf (3-mer) +1nl9 2.40 2003 5.96 Ki=1.1uM // 1nl9.pdf (989) +1o36 1.70 2003 5.96 Ki=1.1uM // 1o36.pdf (607) +1p05 2.10 1990 5.96 Ki=1100nM // 1p05.pdf (4-mer) +1q8u 1.90 2003 5.96 Kd=1.1uM // 1q8u.pdf (H52) +1t7r 1.40 2004 5.96 Kd=1.1uM // 1t7r.pdf (15-mer) +2e9c 2.05 2007 5.96 IC50=1.1uM // 2e8t.pdf (B75) +2fhy 2.95 2006 5.96 Ki=1.1uM // 2fhy.pdf (A37) +2j79 1.94 2006 5.96 Kd=1.1uM // 2j79.pdf (GTL) +2joa NMR 2007 5.96 Kd=1.1uM // 2joa.pdf (7-mer) +2mow NMR 2014 5.96 Kd=1.09uM // 2mow.pdf (12-mer) +2o3p 2.24 2007 5.96 IC50=1.1uM // 2o3p.pdf (QUE) +2o7v 2.30 2007 5.96 IC50=1.1uM // 2o7r.pdf (DEP) +2peh 2.11 2007 5.96 Kd=1.1uM // 2peh.pdf (10-mer) +2q92 1.90 2008 5.96 IC50=1.1uM // 2q92.pdf (B23) +2xaq 3.20 2010 5.96 Ki=1.1uM // 2xaf.pdf (M84) +2xht 2.27 2010 5.96 Kd=1.1uM // 2xdk.pdf (C0Y) +2ykb 1.93 2011 5.96 IC50=1.1uM // 2yjw.pdf (YKB) +2yke 1.43 2011 5.96 IC50=1.1uM // 2yjw.pdf (YKE) +3btl 2.90 2008 5.96 Kd=1.09uM // 3bt9.pdf (MGR) +3cfs 2.40 2008 5.96 Kd=1.1uM // 3cfs.pdf (15-mer) +3fxw 2.00 2010 5.96 IC50=1100nM // 3fxw.pdf (F10) +3fy0 2.35 2009 5.96 IC50=1.09uM // 3fxz.pdf (DW1) +3g3m 1.40 2009 5.96 Ki=1.1uM // 3g3d.pdf (5FU) +3lpr 2.15 1993 5.96 Ki=1100nM // 3lpr.pdf (4-mer) +3mp6 1.48 2011 5.96 Kd=1.1uM // 3mp6.pdf (4-mer) +3rw9 2.00 2011 5.96 Kd=1.1uM // 3rw9.pdf (DSH) +3sad 1.82 2012 5.96 IC50=1.1uM // 3s9i.pdf (040) +3wns 1.66 2014 5.96 IC50=1.1uM // 3wnr.pdf (9AI) +3wz6 1.40 2015 5.96 Ki=1.1uM // 3wz6.pdf (IXZ) +3zm4 2.37 2013 5.96 IC50=1.1uM // 3zls.pdf (22T) +4awg 2.60 2012 5.96 IC50=1.1uM // 4avg.pdf (CI3) +4bqy 1.53 2013 5.96 IC50=1.1uM // 4bqw.pdf (FNT) +4cki 2.12 2014 5.96 Kd=1.1uM // 4cki.pdf (ADN) +4crj 2.00 2015 5.96 Kd=1.1uM // 4crj.pdf (YH5) +4d4d 1.40 2015 5.96 Kd=1.1uM // 4d4b.pdf (MAN-IFM) +4de1 1.26 2012 5.96 Ki=1.1uM // 4dds.pdf (0J6) +4e9c 1.70 2012 5.96 Kd=1100nM // 4e9c.pdf (11-mer) +4feq 2.20 2013 5.96 IC50=1.1uM // 4feq.pdf (0T8) +4hkn 2.05 2012 5.96 IC50=1.1uM // 4hki.pdf (LU2) +4hlh 1.75 2012 5.96 IC50=1.1uM // 4hki.pdf (20D) +4hlk 2.00 2012 5.96 IC50=1.1uM // 4hki.pdf (431) +4msc 2.47 2014 5.96 Ki=1.1uM // 4lkq.pdf (2ZT) +4n1b 2.55 2014 5.96 IC50=1.1uM // 4l7b.pdf (2FS) +4p0w 2.41 2014 5.96 IC50=1.1uM // 4p0v.pdf (1XH) +4qxs 1.90 2015 5.96 IC50=1.1uM // 4qxs.pdf (WC1) +4urk 2.90 2014 5.96 IC50=1.09uM // 4urk.pdf (A82) +4uxh 2.40 2015 5.96 IC50=1.1uM // 4uxh.pdf (T5A) +4w9i 2.40 2014 5.96 Kd=1.10uM // 4w9c.pdf (3JS) +4xuc 1.80 2015 5.96 IC50=1100nM // 4xuc.pdf (43G) +4yvc 3.20 2015 5.96 Ki=1.1uM // 4yvc.pdf (4KH) +5d1u 2.85 2015 5.96 IC50=1.1uM // 4wf6.pdf (56P) +5em8 2.80 2015 5.96 Ki=1.090uM // 5em8.pdf (5Q4) +1uwt 1.95 2004 5.97 Ki=1.08uM // 1uwt.pdf (GTL) +1x7e 2.80 2005 5.97 IC50=1062.5nM // 1x7e.pdf (244) +2hug NMR 2007 5.97 Kd=1.06uM // 2hug.pdf (14-mer) +2m0v NMR 2013 5.97 Kd=1079nM // 2m0u.pdf (5-mer) +4fm8 1.90 2012 5.97 Kd=1.06uM // 4fm7.pdf (0UQ) +4nkt 1.90 2013 5.97 Kd=1.08uM // 4nkt.pdf (2KH) +4qtd 1.50 2014 5.97 IC50=1080nM // 4qta.pdf (38Z) +4qwg 2.60 2015 5.97 IC50=1.069uM // 4qux.pdf (3BV) +4tjz .87 2015 5.97 Kd=1.07uM // 3wvm.pdf (DKA) +4wy6 2.10 2015 5.97 IC50=1.07uM // 4wy1.pdf (3VP) +4xub 1.98 2015 5.97 IC50=1.07uM // 4xua.pdf (43D) +5ald 2.26 2015 5.97 IC50=1.08uM // 5ai0.pdf (FCW) +1uwu 1.95 2004 5.98 Ki=1.04uM // 1uwu.pdf (GOX) +2df6 1.30 2006 5.98 Kd=1.05uM // 2df6.pdf (18-mer) +3ezv 1.99 2009 5.98 IC50=1.04uM // 3ezr.pdf (EZV) +3rl8 2.20 2011 5.98 Kd=1.05uM // 3rl7.pdf (11-mer) +4g69 2.00 2012 5.98 Kd=1.05uM // 4g69.pdf (11-mer) +1kl5 1.80 2002 5.99 Kd=1.02uM // 1kl5.pdf (9-mer) +1njf 2.30 2003 5.99 Kd=1.03uM // 1njf.pdf (ADP) +2xv1 2.15 2011 5.99 Kd=1.03uM // 2xv1.pdf (ECA) +3e12 1.70 2009 5.99 Kd=1.02uM // 3e0i.pdf (KD0) +3huc 1.80 2010 5.99 Kd=1030nM // 3hub.pdf (G97) +3t3e 2.15 2012 5.99 Ki=1.02uM // 3t3d.pdf (GPQ) +4az5 1.73 2013 5.99 Kd=1.02uM // 4az5.pdf (NGW) +4ch2 1.60 2013 5.99 Kd=1.03uM // 4ch2.pdf (14-mer) +4ch8 1.75 2013 5.99 Kd=1.03uM // 4ch2.pdf (14-mer) +1a1e 2.20 1998 6.00 Kd=1uM // 1a1e.pdf (4-mer) +1ado 1.90 1997 6.00 Kd=1uM // 1ado.pdf (13P) +1c5s 1.36 2000 6.00 Ki=1.0uM // 1c5s.pdf (ESX) +1c8k 1.76 2000 6.00 IC50=1uM // 1c8k.pdf (CPB) +1ceb 2.07 1996 6.00 Kd=1uM // 1ceb.pdf (AMH) +1ctr 2.45 1994 6.00 Kd=1uM // 1ctr.pdf (TFP) +1d2e 1.94 1999 6.00 Kd=1uM // 1d2e.pdf (GDP) +1di8 2.20 2000 6.00 IC50=1uM // 1di8.pdf (DTQ) +1dpu NMR 2000 6.00 Kd=1uM // 1dpu.pdf (16-mer) +1ekb 2.30 1999 6.00 Ki=1.0uM // 1ekb.pdf (VD4Kcm) +1f0q 2.63 2001 6.00 IC50=1uM // 1f0q.pdf (EMO) +1f0t 1.80 2000 6.00 Ki=1000nM // 1f0t.pdf (PR1) +1f40 NMR 2000 6.00 Kd=1uM // 1f40.pdf (GPI) +1fpy 2.89 2001 6.00 Ki=1uM // 1fpy.pdf (PPQ) +1ftl 1.80 2000 6.00 IC50=998nM // 1ftl.pdf (DNQ) +1gt1 1.71 2003 6.00 Kd=1uM // 1gt1.pdf (ANC) +1h1q 2.50 2002 6.00 IC50=1.0uM // 1h1q.pdf (2A6) +1hn2 1.80 2001 6.00 Kd=1.0uM // 1hn2.pdf (ANC) +1i7g 2.20 2002 6.00 IC50=1.0uM // 1i7g.pdf (AZ2) +1jq8 2.00 2002 6.00 Ki=1.01uM // 1jq8.pdf (5-mer) +1k03 2.70 2001 6.00 Kd=1uM // 1k03.pdf (HBA) +1kat NMR 2002 6.00 IC50=1.0uM // 1kat.pdf (19-mer) +1ke8 2.00 2002 6.00 IC50=1uM // 1ke8.pdf (LS4) +1lvc 3.60 2002 6.00 Kd=1uM // 1lvc.pdf (DOT) +1rpa 3.00 1994 6.00 Ki=1.0uM // 1rpa.pdf (TAR) +1ssq 1.85 2004 6.00 Ki=1uM // 1ssq.pdf (CYS) +1tou 2.00 2004 6.00 IC50=1uM // 1tou.pdf (B1V) +1tsm 3.00 1998 6.00 Ki=1.0uM // 1tsm.pdf (MR2) +1uvr 2.81 2004 6.00 IC50=1uM // 1uvr.pdf (BI8) +1uym 2.45 2004 6.00 IC50~1uM // 1uym.pdf (PU3) +1xgj 1.97 2005 6.00 Ki=1.0uM // 1xgj.pdf (HTC) +1xk5 2.40 2005 6.00 Kd=1.0uM // 1xk5.pdf (TPG) +1zgv 2.20 2005 6.00 IC50=1uM // 1zgv.pdf (501) +2am1 2.50 2006 6.00 IC50=1uM // 2am1.pdf (1LG) +2bvd 1.60 2005 6.00 Ki=1uM // 2bvd.pdf (ISX) +2gh9 1.95 2007 6.00 Kd=1uM // 2gh9.pdf (MLR) +2izl 1.48 1998 6.00 Kd=1uM // 2izl.pdf (IMI) +2l6e NMR 2010 6.00 Kd=1uM // 2k1c.pdf (14-mer) +2qa8 1.85 2008 6.00 IC50=0.99uM // 2qa8.pdf (GEN) +2qh6 2.70 2008 6.00 IC50=1uM // 2b23.pdf (ODE) +2r3i 1.28 2008 6.00 IC50=1uM // 2r3f.pdf (SCF) +2r43 1.58 2008 6.00 Ki=1uM // 2r38.pdf (G3G) +2rcn 2.25 2008 6.00 Kd=1.0uM // 2rcn.pdf (GDP) +2vqt 2.10 2008 6.00 Ki=1.0uM // 2vjx.pdf (15A) +2w8g 2.60 2009 6.00 Ki=1uM // 2w8e.pdf (BS2) +2wf5 1.30 2009 6.00 Kd=1uM // 2wf5.pdf (BG6) +2wnl 2.70 2009 6.00 Kd=1000nM // 2wn9.pdf (AN5) +2wzx 1.40 2010 6.00 IC50=1.0uM // 2wzx.pdf (ZX0) +2xhs 2.80 2011 6.00 Kd=0.99uM // 2xhs.pdf (9-mer) +2ym3 2.01 2012 6.00 IC50=1.0uM // 2ym3.pdf (YM3) +2z5o 3.20 2007 6.00 Kd=1.0uM // 2z5o.pdf (10-mer) +2z97 1.80 2008 6.00 Kd=1.0uM // 2z97.pdf (7HE) +3aig 2.80 1998 6.00 IC50=1uM // 3aig.pdf (FLE-TCR) +3ary 1.35 2011 6.00 Kd=1.0uM // 3arp.pdf (I5I) +3arz 1.82 2011 6.00 Kd=1.0uM // 3arp.pdf (I5I) +3az8 3.10 2012 6.00 Kd~1uM // 3az8.pdf (S21) +3az9 2.75 2012 6.00 Kd~1uM // 3az8.pdf (K91) +3bze 2.50 2008 6.00 Kd=1uM // 3bze.pdf (9-mer) +3ddg 1.74 2008 6.00 Ki=1uM // 3ddf.pdf (GB7) +3dxm 2.85 2009 6.00 Kd=1.0uM // 3dxk.pdf (N24) +3f69 2.80 2008 6.00 IC50=1uM // 3f61.pdf (XDR) +3ggj 2.60 2009 6.00 Ki=1uM // 3gep.pdf (25H) +3haw 1.30 2011 6.00 Kd=1.01uM // 3fsm.pdf (2NC) +3l4w 2.00 2010 6.00 Ki=1.0uM // 3l4t.pdf (MIG) +3met 2.00 2010 6.00 Kd=1uM // 3me9.pdf (11-mer) +3nex 1.70 2010 6.00 Kd=1.0uM // 3nee.pdf (G24) +3nyn 2.72 2010 6.00 Kd=1uM // 3nyn.pdf (SGV) +3qnj 2.28 2011 6.00 Kd=1.0uM // 3qnj.pdf (19-mer) +3ucj 1.85 2011 6.00 Ki=1uM // 3ucj.pdf (AZM) +3udq 2.73 2012 6.00 IC50=1.0uM // 3udh.pdf (09E) +3uh2 2.00 2012 6.00 IC50=1.0uM // 3uh2.pdf (P34) +3uil 2.20 2012 6.00 Kd=1.0uM // 3t2v.pdf (DAO) +3zha 2.55 2013 6.00 Kd~1uM // 3zha.pdf (19-mer) +3zo1 2.00 2013 6.00 IC50=1uM // 3zo1.pdf (SIJ) +4a0j 2.80 2011 6.00 Kd=1.0uM // 4a0i.pdf (6-mer) +4awi 1.91 2013 6.00 IC50=1uM // 4awi.pdf (AQ2) +4bb9 1.47 2013 6.00 Kd=1uM // 4bb9.pdf (F1P) +4bpj 1.60 2014 6.00 IC50=1000nM // 4bpi.pdf (19-mer) +4d2t 2.70 2014 6.00 IC50=1.0uM // 4d2p.pdf (3I7) +4ezw 1.80 2013 6.00 Kd=1.0uM // 4ezo.pdf (7-mer) +4fvq 1.75 2012 6.00 Kd=1uM // 4fvq.pdf (ATP) +4fvr 2.00 2012 6.00 Kd=1uM // 4fvq.pdf (ATP) +4g2y 2.40 2013 6.00 IC50>1000nM // 4g2w.pdf (NI5) +4ivt 1.60 2013 6.00 IC50=1.01uM // 4ivs.pdf (VTI) +4jql 1.72 2013 6.00 IC50=1uM // 4jql.pdf (VJ6) +4jv7 2.20 2013 6.00 IC50=1.0uM // 4jv7.pdf (1MN) +4kwg 2.10 2014 6.00 Ki=1.0uM // 4kwf.pdf (2AK) +4l3o 2.52 2014 6.00 Kd=1.0uM // 4l3o.pdf (16-mer) +4l7l 2.10 2014 6.00 IC50=1uM // 4l6z.pdf (1VA) +4nrt 2.02 2014 6.00 IC50=1000nM // 4nrt.pdf (2NG) +4o72 1.40 2014 6.00 IC50=1.0uM // 4o70.pdf (2R4) +4p3h 1.45 2014 6.00 Kd=1.0uM // 4p2t.pdf (25G) +4pmt 2.10 2014 6.00 IC50=997nM // 4pmm.pdf (31Y) +4pzx 1.80 2014 6.00 IC50=1.0uM // 4pzw.pdf (2X5) +4qwf 3.00 2015 6.00 IC50=1uM // 4qux.pdf (3BV) +4qxr 2.37 2014 6.00 Kd=0.99uM // 4qxo.pdf (1YE) +4rao 1.87 2015 6.00 Ki=1uM // 4rab.pdf (3L7) +4rr6 1.88 2015 6.00 Kd=1.0uM // 4rr6.pdf (A3S) +4rs0 2.81 2015 6.00 IC50=1000nM // 4rrw.pdf (IBP) +4u2w 1.00 2015 6.00 Ki=1000nM // 4u2w.pdf (16-mer) +4wyy 1.28 2015 6.00 IC50=1uM // 4wyy.pdf (3VT) +4x8g 3.29 2015 6.00 IC50=1uM // 4x8c.pdf (3Z0) +4zz3 2.50 2015 6.00 Ki=1000nM // 4zz1.pdf (4DW) +6cgt 2.60 1998 6.00 Ki=1uM // 6cgt.pdf (6-mer) +1awf 2.20 1998 6.01 Ki=0.97uM // 1awf.pdf (GR4) +1b5h 1.90 1998 6.01 Kd=0.97uM // 1b5h.pdf (3-mer) +1eb2 2.00 2002 6.01 Ki=980nM // 1eb2.pdf (BPO) +2o48 2.59 2007 6.01 IC50=0.97uM // 2o48.pdf (AC6) +2qhn 1.70 2008 6.01 IC50=980nM // 2qhm.pdf (582) +2vl4 1.90 2008 6.01 Ki=975nM // 2vjx.pdf (MNM) +2vqm 1.80 2008 6.01 IC50=978nM // 2vqj.pdf (HA3) +2z4w 2.45 2008 6.01 IC50=0.98uM // 2z4v.pdf (749) +4b6s 1.90 2012 6.01 Ki=970nM // 4b6o.pdf (2HN) +4e34 1.40 2012 6.01 Kd=0.97uM // 4e34.pdf (10-mer) +4ie3 2.35 2013 6.01 IC50=980nM // 4ie1.pdf (1EE) +4uv9 3.00 2014 6.01 IC50=0.975uM // 4uv8.pdf (D70) +1tcw 2.40 1996 6.02 Ki=960nM // 1tcw.pdf (IM1) +1xlz 2.06 2004 6.02 IC50=0.96uM // 1xlz.pdf (FIL) +1zz1 1.57 2005 6.02 IC50=0.95uM // 1zz1.pdf (SHH) +2xwe 2.31 2011 6.02 Ki=0.95uM // 2xwd.pdf (AMF) +3coy 2.03 2008 6.02 Kd=0.96uM // 3cow.pdf (53H) +3f3c 2.10 2008 6.02 Ki=950nM // 3f3a.pdf (PFF) +3jqb 2.40 2009 6.02 Ki=0.96uM // 3bmc.pdf (DX6) +3pi5 2.40 2011 6.02 IC50=950nM // 3pi5.pdf (3P5) +3pkc 1.47 2011 6.02 IC50=960nM // 3pka.pdf (Y08) +3su6 1.10 2012 6.02 Ki=958nM // 3su0.pdf (SU3) +3ti4 1.60 2011 6.02 IC50=947nM // 3ti3.pdf (LVO) +3ugc 1.34 2012 6.02 IC50=0.947uM // 3ugc.pdf (046) +3zkf 2.60 2013 6.02 Kd=0.96uM // 3zke.pdf (11-mer) +3zq9 1.86 2011 6.02 Ki=0.95uM // 2yjq.pdf (NOY-BGC) +4jhz 2.83 2013 6.02 Ki=957nM // 4jhz.pdf (1KV) +4og4 1.45 2014 6.02 Kd=952nM // 4og3.pdf (2VK) +4tjw 1.70 2014 6.02 IC50=0.963uM // 4pml.pdf (P34) +5er1 2.00 1991 6.02 Ki=960nM // 5er1.pdf (6-mer) +1fq8 2.80 2000 6.03 Ki=0.94uM // 1fq8.pdf (5-mer) +1n8u 1.80 2003 6.03 Kd=0.93uM // 1n8u.pdf (BDD) +1n8v 1.39 2003 6.03 Kd=0.93uM // 1n8v.pdf (BDD) +1okl 2.10 1997 6.03 Kd=0.93uM // 1okl.pdf (MNS) +1os0 2.10 2003 6.03 Ki=0.93uM // 1os0.pdf (3-mer) +1sh9 2.50 2004 6.03 Ki=932nM // 1sh9.pdf (RIT) +1t7d 2.47 2004 6.03 Kd=0.94uM // 1t7d.pdf (ARY) +2ce9 2.12 2006 6.03 Kd=0.93uM // 2ce8.pdf (5-mer) +3qtr 1.85 2012 6.03 IC50=0.93uM // 3qqk.pdf (X36) +3rx7 2.02 2011 6.03 Ki=940nM // 3rx5.pdf (G3I) +3shb 1.80 2011 6.03 Kd=0.93uM // 3shb.pdf (12-mer) +4f9u 1.80 2012 6.03 Ki=944nM // 4f9u.pdf (PBD) +4f9v 2.10 2012 6.03 Ki=944nM // 4f9u.pdf (PBD) +4ii9 1.66 2013 6.03 IC50=0.93uM // 4ii9.pdf (8-mer) +4pd8 2.75 2014 6.03 Kd=0.94uM // 4pb1.pdf (P0C) +4zb8 2.00 2015 6.03 Kd=0.94uM // 4f0c.pdf (GDS) +1t79 1.80 2004 6.04 Kd=920nM // 1t79.pdf (15-mer) +1xbo 2.50 2004 6.04 Ki=0.92uM // 1xbo.pdf (IX1) +2e9a 2.10 2007 6.04 IC50=0.91uM // 2e8t.pdf (B28) +2ivz 2.00 2006 6.04 Kd=0.92uM // 2ivz.pdf (16-mer) +2vcq 1.95 2008 6.04 IC50=0.92uM // 2vcq.pdf (D25) +2w1d 2.97 2009 6.04 IC50=0.91uM // 2w1c.pdf (L0D) +2w2i 2.10 2009 6.04 Ki=914nM // 2w2i.pdf (PD2) +2wbb 2.22 2009 6.04 IC50=0.92uM // 2wbb.pdf (RO3) +3ijy 2.85 2009 6.04 Kd=0.91uM // 3ijh.pdf (KDA) +3lbk 2.30 2010 6.04 Ki=916nM // 3lbk.pdf (K23) +3zlq 2.10 2013 6.04 IC50=0.904uM // 3zlq.pdf (6T9) +4h38 1.95 2012 6.04 IC50=0.92uM // 3sgt.pdf (0YX) +4km0 1.30 2013 6.04 Kd=0.91uM // 4klx.pdf (CP6) +4mma 3.30 2013 6.04 Ki=920nM // 4mm4.pdf (CXX) +4nuc 1.40 2014 6.04 Ki=0.91uM // 4nuc.pdf (435) +4tkj .87 2015 6.04 Kd=0.913uM // 3wvm.pdf (PLM) +1aq7 2.20 1998 6.05 IC50=0.9uM // 1aq7.pdf (AEB) +1eoc 2.25 2000 6.05 Ki=0.9uM // 1eoc.pdf (4NC) +1llb 1.72 2002 6.05 IC50=900nM // 1llb.pdf (PCN) +1pxl 2.50 2003 6.05 IC50=0.9uM // 1pxl.pdf (CK4) +1t29 2.30 2004 6.05 Kd=0.9uM // 1t29.pdf (14-mer) +1z6p 2.40 2005 6.05 IC50=0.9uM // 1z6p.pdf (194) +2a3i 1.95 2005 6.05 IC50=0.9uM // 2a3i.pdf (13-mer) +2l75 NMR 2011 6.05 Kd=0.9uM // 2l75.pdf (14-mer) +2mwp NMR 2014 6.05 Kd=0.9uM // 2mwo.pdf (12-mer) +2nns 1.03 2007 6.05 Kd=0.9uM // 2nmx.pdf (M25) +2q11 2.40 2007 6.05 Ki=900nM // 2q11.pdf (XX4) +2r3p 1.66 2008 6.05 IC50=900nM // 2r3f.pdf (3SC) +2r7g 1.67 2007 6.05 Kd=0.9uM // 2r7g.pdf (10-mer) +2wi5 2.10 2009 6.05 IC50=0.90uM // 2wi1.pdf (ZZ5) +2x3t 2.75 2010 6.05 IC50=0.9uM // 2uwg.pdf (9-mer) +2yg2 1.70 2011 6.05 IC50=0.9uM // 2yg2.pdf (FLC) +2zoq 2.39 2009 6.05 IC50=0.9uM // 2zoq.pdf (5ID) +3bgb 1.90 2008 6.05 Ki=0.9uM // 3bgb.pdf (LJG) +3cfv 2.60 2008 6.05 Kd=0.9uM // 3cfs.pdf (18-mer) +3d04 2.40 2008 6.05 Ki=0.9uM // 3cf8.pdf (SAK) +3f66 1.40 2008 6.05 IC50=0.9uM // 3f66.pdf (IHX) +3gus 1.53 2009 6.05 Kd=900nM // 3gur.pdf (N11) +3iss 2.50 2009 6.05 Ki=0.9uM // 3iss.pdf (EPU) +3lgl 1.60 2010 6.05 Kd=0.9uM // 3lgf.pdf (11-mer) +3max 2.05 2010 6.05 IC50=0.90uM // 3max.pdf (LLX) +3ouj 2.30 2010 6.05 Kd=900nM // 3ouj.pdf (AKG) +3pcf 2.15 1998 6.05 Ki=0.9uM // 3pcf.pdf (FHB) +3skh 2.50 2011 6.05 IC50=0.9uM // 3ska.pdf (058) +4ara 2.50 2012 6.05 Kd=0.9uM // 4ara.pdf (C56) +4e3b 1.50 2012 6.05 Ki=0.9uM // 4e34.pdf (10-mer) +4eoi 2.00 2013 6.05 Ki=0.89uM // 4eoi.pdf (1RO) +4eol 2.40 2013 6.05 Ki=0.89uM // 4eoi.pdf (1RO) +4eon 2.40 2013 6.05 Ki=0.89uM // 4eoi.pdf (1RO) +4eop 1.99 2013 6.05 Ki=0.89uM // 4eoi.pdf (1RO) +4eos 2.57 2013 6.05 Ki=0.89uM // 4eoi.pdf (1RO) +4ge2 1.80 2012 6.05 IC50=0.90uM // 4ge2.pdf (75A) +4hxz 2.70 2013 6.05 Ki=0.9uM // 4gee.pdf (19Y) +4inb 1.80 2013 6.05 IC50=0.89uM // 4inb.pdf (1F6) +4kqp 0.95 2013 6.05 Kd=0.9uM // 4g4p.pdf (GLN) +4m12 2.15 2014 6.05 Kd=0.9uM // 4m0y.pdf (1YZ) +4qfs 3.55 2014 6.05 Kd=0.9uM // 4qfg.pdf (32H) +4qvp 2.30 2015 6.05 IC50=0.891uM // 4qux.pdf (BO2) +4ris 2.30 2015 6.05 Kd=0.9uM // 4rir.pdf (18-mer) +4w7t 1.80 2014 6.05 IC50=0.9uM // 4u93.pdf (3JC) +1g7q 1.60 2002 6.06 Kd=877nM // 1g7q.pdf (8-mer) +1jmi 2.50 1998 6.06 Kd=0.87uM // 1jmi.pdf (UMP) +1kjr 1.55 2005 6.06 Kd=0.88uM // 1kjr.pdf (3-mer) +1qb6 1.80 2000 6.06 Ki=870nM // 1qb6.pdf (623) +1qnh 2.10 2000 6.06 Kd=872nM // 1qnh.pdf (11-mer) +2fxs 2.00 2007 6.06 Kd=0.87uM // 2fxs.pdf (RDA) +2nnd 1.60 2007 6.06 Kd=0.87uM // 2nnd.pdf (PRZ) +2xkf 2.35 2010 6.06 IC50=0.87uM // 2xk3.pdf (BX1) +2ym6 2.01 2012 6.06 IC50=0.88uM // 2ym3.pdf (YM6) +3buo 2.60 2008 6.06 Kd=0.88uM // 3bum.pdf (13-mer) +3qc9 2.70 2011 6.06 Kd=0.88uM // 3qc9.pdf (ADP) +3sfg 2.21 2012 6.06 Kd=0.865uM // 3sfg.pdf (2TU) +3sjt 1.60 2011 6.06 Kd=0.88uM // 3gmz.pdf (5AB) +4gw8 2.00 2012 6.06 IC50=0.88uM // 4aze.pdf (3RA) +4hlf 2.15 2012 6.06 IC50=0.87uM // 4hki.pdf (15Z) +4io3 1.66 2013 6.06 Kd=0.87uM // 4io2.pdf (ASP) +4l50 2.10 2013 6.06 Kd=0.88uM // 4l4z.pdf (D8X) +4o4r 2.40 2014 6.06 IC50=0.88uM // 4o4r.pdf (20V) +5avi 2.70 2015 6.06 Ki=0.87uM // 5avi.pdf (4KM) +5c29 2.05 2015 6.06 Ki=880nM // 5c1w.pdf (4XY) +1c5f 2.47 1999 6.07 IC50=860nM // 1c5f.pdf (11-mer) +1jmg 2.20 1998 6.07 Kd=0.85uM // 1jmg.pdf (UMP) +1mmp 2.30 1996 6.07 Ki=0.85uM // 1mmp.pdf (RSS) +1o5f 1.78 2004 6.07 Ki=0.85uM // 1o5f.pdf (CR9) +1xo2 2.90 2005 6.07 IC50=0.85uM // 1xo2.pdf (FSE) +1yy6 1.70 2005 6.07 Kd=0.86uM // 1yy6.pdf (10-mer) +1zpb 2.10 2006 6.07 IC50=0.85uM // 1zpb.pdf (995) +2gst 1.80 1993 6.07 Ki=0.85uM // 2gst.pdf (GPS) +2jkr 2.98 2008 6.07 Kd=0.85uM // 2jkr.pdf (11-mer) +2pjt 2.80 2008 6.07 IC50=860nM // 2pjt.pdf (347) +2vtn 2.20 2008 6.07 IC50=850nM // 2vta.pdf (LZ7) +2w5g 1.70 2009 6.07 Ki=860nM // 2w5g.pdf (ATP) +2wmx 2.45 2009 6.07 IC50=0.86uM // 2wmq.pdf (ZY6) +3b25 1.75 2011 6.07 Kd=0.86uM // 3b24.pdf (B2K) +3c89 1.58 2008 6.07 Ki=845nM // 3c88.pdf (5-mer) +3fvl 1.85 2010 6.07 Ki=0.86uM // 3fvl.pdf (BHK) +3h0q 2.50 2010 6.07 IC50=842nM // 3h0j.pdf (B37) +3le8 1.70 2010 6.07 Kd=860nM // 3le8.pdf (2B5) +3loo 2.00 2011 6.07 Ki=860nM // 3loo.pdf (B4P) +3owj 1.85 2010 6.07 Ki=0.86uM // 3owj.pdf (1EL) +4abv 1.80 2012 6.07 IC50=0.85uM // 4abq.pdf (FT2) +4ec0 1.85 2012 6.07 IC50=845nM // 4ec0.pdf (7PQ) +4h5e 2.04 2012 6.07 Kd=0.86uM // 4h5c.pdf (IPR) +4l09 2.05 2013 6.07 IC50=850nM // 4bs4.pdf (1UR) +4wwn 2.70 2014 6.07 IC50=0.85uM // 4wwn.pdf (3VC) +4xqu 3.25 2015 6.07 Kd=0.86uM // 4xq5.pdf (SIA-NAG-GAL) +1awh 3.00 1998 6.08 Ki=0.83uM // 1awh.pdf (GR3) +1f4y 2.80 2000 6.08 Kd=0.83uM // 1f4y.pdf (MGU) +1kz8 2.00 2002 6.08 IC50=0.83uM // 1kz8.pdf (PFE) +1nhz 2.30 2003 6.08 Ki=0.84uM // 1nhz.pdf (486) +1sri 1.65 1994 6.08 Kd=0.83uM // 1sri.pdf (DMB) +1tet 2.30 1994 6.08 Ki=0.83uM // 1tet.pdf (15-mer) +1y8p 2.63 2005 6.08 Kd=0.84uM // 1y8p.pdf (ATP) +2g9r 2.07 2007 6.08 IC50=0.84uM // 2g9q.pdf (G27) +2g9u 2.15 2007 6.08 IC50=0.84uM // 2g9u.pdf (G27) +2pze 1.70 2007 6.08 Kd=0.84uM // 2pze.pdf (ATP) +2w7y 2.35 2009 6.08 Kd=0.83uM // 2w7y.pdf (3-mer) +2wc3 2.00 2009 6.08 Ki=0.83uM // 2wbg.pdf (AM3) +2wej 1.45 2009 6.08 Kd=839nM // 2weg.pdf (FB2) +2x6i 3.40 2010 6.08 IC50=830nM // 2x6f.pdf (090) +3bkk 2.17 2008 6.08 Ki=0.83uM // 3bkk.pdf (KAF) +3iw5 2.50 2009 6.08 Kd=0.839uM // 3iw5.pdf (DF3) +3kaf 2.30 2009 6.08 IC50=0.83uM // 3kab.pdf (4D9) +3otf 2.40 2010 6.08 Kd=0.83uM // 3otf.pdf (CMP) +3rhx 2.01 2011 6.08 IC50=0.84uM // 3rhx.pdf (3RH) +3sv7 1.55 2012 6.08 Ki=823nM // 3su0.pdf (SV6) +4ir6 1.80 2013 6.08 IC50=0.84uM // 4ir3.pdf (IR6) +4kp5 1.45 2013 6.08 Kd=833nM // 4kni.pdf (E1F) +4uu7 3.00 2014 6.08 Kd=0.83uM // 4utn.pdf (9-mer) +1ftj 1.90 2000 6.09 IC50=821nM // 1ftj.pdf (GLU) +1o2n 1.50 2003 6.09 Ki=0.81uM // 1o2n.pdf (762) +1ogx 2.00 2003 6.09 Kd=0.81uM // 1ogx.pdf (EQU) +1w9u 1.85 2004 6.09 Kd=0.81uM // 1w9u.pdf (RIG) +3p8z 1.70 2010 6.09 Ki=0.82uM // 3p8z.pdf (36A) +3u18 1.90 2012 6.09 IC50=0.81uM // 3u18.pdf (Y0X) +4cwb 1.56 2015 6.09 Kd=0.81uM // 4crj.pdf (X6L) +4cxw 3.10 2014 6.09 IC50=0.81uM // 4cxw.pdf (6MK) +4e8w 2.87 2012 6.09 IC50=0.81uM // 4e8w.pdf (IHA) +4e8y 2.60 2012 6.09 Kd=0.81uM // 4e8y.pdf (IHA) +4f49 2.25 2012 6.09 IC50=0.82uM // 3ur9.pdf (K36) +4lkl 1.58 2013 6.09 IC50=0.82uM // 4lkl.pdf (8-mer) +4o3b 1.91 2014 6.09 Ki=0.82uM // 4o3a.pdf (GLU) +4pni 1.85 2014 6.09 IC50=0.81uM // 4pni.pdf (KQQ) +1azm 2.00 1994 6.10 Ki=0.8uM // 1azm.pdf (AZM) +1b56 2.05 1999 6.10 Ki=802nM // 1b56.pdf (PLM) +1css 1.70 1995 6.10 Ki=0.8uM // 1css.pdf (FCX) +1dzk 1.48 2000 6.10 Kd=0.8uM // 1dzk.pdf (PRZ) +1e00 1.83 2000 6.10 IC50=0.8uM // 1e00.pdf (DHM) +1gt5 2.08 2003 6.10 Kd=0.8uM // 1gt5.pdf (BZQ) +1lgt 1.70 2002 6.10 Kd=0.8uM // 1lgt.pdf (BP3) +1m2q 1.79 2003 6.10 Ki=0.80uM // 1m2q.pdf (MNX) +1meu 1.90 1998 6.10 Ki=0.8uM // 1meu.pdf (DMP) +1oj5 2.20 2004 6.10 Kd=0.8uM // 1oj5.pdf (14-mer) +1tka 2.70 1994 6.10 Kd=0.8uM // 1tka.pdf (N3T) +1ujj 2.60 2004 6.10 Kd=0.8uM // 1ujj.pdf (12-mer) +1zxv 2.67 2005 6.10 Ki=0.8uM // 1zxv.pdf (MFM) +2cvd 1.45 2006 6.10 Kd=0.8uM // 2cvd.pdf (HQL) +2e7f 2.20 2007 6.10 Kd=0.79uM // 2e7f.pdf (C2F) +2ewb 1.85 2006 6.10 Ki=0.8uM // 2ewb.pdf (ZED) +2flr 2.35 2007 6.10 Ki=0.8uM // 2flr.pdf (7NH) +2fum 2.89 2006 6.10 IC50=0.8uM // 2fum.pdf (MIX) +2p7a 2.30 2008 6.10 Kd=0.788uM // 2p7a.pdf (43M) +2pzi 2.40 2007 6.10 IC50=0.8uM // 2pzi.pdf (AXX) +2r3g 1.55 2008 6.10 IC50=800nM // 2r3f.pdf (SC9) +2vwz 1.65 2008 6.10 IC50=0.794uM // 2vwx.pdf (7X6) +2wed 1.50 1998 6.10 Ki=0.8uM // 2wed.pdf (PP6) +2x8d 1.90 2010 6.10 IC50=0.8uM // 2x8d.pdf (X8D) +2y06 2.50 2011 6.10 Kd=0.80uM // 2xzq.pdf (12-mer) +2yay 1.86 2011 6.10 Kd=0.8uM // 2yay.pdf (DUP) +2zu3 1.75 2009 6.10 Ki=0.8uM // 2zu3.pdf (ZU3) +3c8b 1.47 2008 6.10 Ki=786nM // 3c88.pdf (5-mer) +3cii 4.41 2008 6.10 Kd=0.8uM // 3cii.pdf (9-mer) +3cke 2.40 2008 6.10 Ki=0.8uM // 3bnx.pdf (FDF) +3d62 2.70 2008 6.10 Kd=800nM // 3d62.pdf (959) +3djf 2.30 2009 6.10 IC50=0.8uM // 3djf.pdf (BC3) +3ho9 1.90 2010 6.10 IC50=789nM // 3hnz.pdf (N3A) +3lkh 2.05 2010 6.10 IC50=0.8uM // 3lkh.pdf (LT6) +3mp1 2.60 2011 6.10 Kd=0.8uM // 3mp1.pdf (5-mer) +3qmk 2.21 2011 6.10 Kd=0.787uM // 3qmk.pdf (4-mer) +3rcj 1.70 2011 6.10 IC50=0.8uM // 3rcj.pdf (3RC) +3saz 2.04 2012 6.10 IC50=0.8uM // 3s9i.pdf (043) +3t1n 2.60 2011 6.10 Kd=0.8uM // 3t1n.pdf (4-mer) +3v2n 1.80 2013 6.10 Kd=0.8uM // 3v2n.pdf (MYR) +4akn 1.82 2012 6.10 IC50=0.79uM // 4akn.pdf (S5B) +4c4n 2.36 2013 6.10 Kd=0.8uM // 4c4m.pdf (6-mer) +4dgg 2.65 2012 6.10 IC50=800nM // 4dgg.pdf (I76) +4euc 2.64 2012 6.10 Kd=0.8uM // 4eu3.pdf (0RQ) +4fmn 2.69 2013 6.10 Kd=0.80uM // 4e4w.pdf (9-mer) +4gah 2.30 2012 6.10 Kd=0.8uM // 4gah.pdf (0ET) +4glw 2.00 2012 6.10 Kd=0.8uM // 4glw.pdf (0XT) +4hbn 2.60 2013 6.10 Kd=0.8uM // 4hbn.pdf (CMP) +4hmk 3.00 2013 6.10 Kd=0.79uM // 4hmk.pdf (LEU) +4hod 3.30 2013 6.10 Kd=0.79uM // 4hod.pdf (LEU) +4hxm 1.50 2013 6.10 IC50=0.79uM // 4hxk.pdf (1A8) +4kxn 1.90 2014 6.10 Kd=0.8uM // 4kxl.pdf (6K6) +4kzq 2.25 2013 6.10 Kd=788nM // 4bs4.pdf (DFL) +4l19 1.66 2014 6.10 Ki=0.8uM // 4l19.pdf (1UA) +4mz5 2.10 2013 6.10 Kd=0.79uM // 4mz5.pdf (13-mer) +4ocp 1.94 2014 6.10 Kd=0.8uM // 4ock.pdf (ADP) +4r5t 1.98 2014 6.10 Ki=0.8uM // 4r5t.pdf (R5T) +4wp7 1.80 2015 6.10 IC50=0.80uM // 4wp7.pdf (3SR) +4xkb 1.50 2015 6.10 Kd=0.8uM // 4xkb.pdf (DE9) +4ya8 3.30 2015 6.10 IC50=0.8uM // 4y6m.pdf (49W) +4z1s 1.06 2015 6.10 IC50=0.79uM // 4z1s.pdf (559) +5c13 2.10 2015 6.10 Kd=0.79uM // 5c13.pdf (10-mer) +1g32 1.90 2001 6.11 Ki=780nM // 1g32.pdf (R11) +1m2p 2.00 2003 6.11 Ki=0.78uM // 1m2p.pdf (HNA) +1o2z 1.65 2003 6.11 Ki=0.78uM // 1o2z.pdf (312) +1xxh 3.45 2004 6.11 Kd=0.78uM // 1xxh.pdf (ATG) +2jnw NMR 2007 6.11 Kd=0.78uM // 2jnw.pdf (14-mer) +2nqi 2.04 2007 6.11 IC50=784nM // 2nqg.pdf (NQI) +2o63 2.00 2007 6.11 IC50=0.78uM // 2o3p.pdf (MYC) +2qnq 2.30 2008 6.11 Ki=0.77uM // 2pqz.pdf (QN3) +2qx0 1.80 2007 6.11 Kd=0.78uM // 2qx0.pdf (PH2) +2ykc 1.67 2011 6.11 IC50=0.78uM // 2yjw.pdf (YKC) +3wdd 1.18 2013 6.11 Kd=780nM // 3wdc.pdf (7-mer) +4c9w 1.65 2014 6.11 Kd=781nM // 4c9w.pdf (VGH) +4gvm 2.16 2013 6.11 IC50=0.78uM // 4gvm.pdf (LF2) +4iqt 2.60 2013 6.11 IC50=0.78uM // 4iqt.pdf (1FO) +4j1h 2.20 2013 6.11 IC50=0.776uM // 3zlq.pdf (1HJ) +4kao 2.39 2013 6.11 Kd=0.77uM // 4k8a.pdf (KAO) +4li7 2.20 2013 6.11 IC50=0.770uM // 4li6.pdf (1XP) +4m7j 1.95 2014 6.11 Kd=0.781uM // 4m7j.pdf (3-mer) +4mm8 3.31 2013 6.11 Ki=778nM // 4mm4.pdf (RFX) +4no6 3.00 2014 6.11 IC50=780nM // 4nnn.pdf (2M1) +4qw1 2.90 2015 6.11 IC50=0.773uM // 4qux.pdf (BQ2) +4s3e 1.35 2015 6.11 IC50=770nM // 4s38.pdf (0CG) +4tqn 1.70 2015 6.11 Kd=0.77uM // 4tqn.pdf (UL4) +5dd9 1.62 2015 6.11 IC50=779nM // 5dd9.pdf (59K) +1gag 2.70 2001 6.12 Ki=750nM // 1gag.pdf (14-mer) +1nc1 2.00 2003 6.12 Ki=0.75uM // 1nc1.pdf (MTH) +1o2g 1.58 2003 6.12 Ki=0.76uM // 1o2g.pdf (696) +1uu3 1.70 2004 6.12 IC50=0.75uM // 1uu3.pdf (LY4) +1x8r 1.50 2005 6.12 Ki=750nM // 1x8r.pdf (SC1) +2fgv 1.50 2006 6.12 Kd=760nM // 2fgv.pdf (5-mer) +2kgi NMR 2009 6.12 Kd=0.75uM // 2kgi.pdf (9-mer) +2p2a 2.26 2007 6.12 Ki=0.75uM // 2p2a.pdf (MP9) +2vpp 2.20 2009 6.12 IC50=0.76uM // 2vpp.pdf (GEO) +2wvt 1.80 2010 6.12 Kd=755nM // 2wvs.pdf (FHN) +2z78 2.10 2008 6.12 IC50=0.76uM // 2z4v.pdf (H86) +3pkd 1.47 2011 6.12 IC50=760nM // 3pka.pdf (Y10) +3qfy 2.30 2011 6.12 Ki=0.75uM // 3qfy.pdf (IFM-SO4) +3r2a 3.00 2011 6.12 IC50=0.75uM // 3r29.pdf (RHN) +4aw5 2.33 2012 6.12 IC50=765nM // 4aw5.pdf (30K) +4ayp 0.85 2013 6.12 Kd=755nM // 4ayp.pdf (SMD) +4hp0 1.19 2013 6.12 Kd=0.76uM // 4hp0.pdf (4-mer) +4hzt 1.80 2013 6.12 IC50=0.75uM // 4hzt.pdf (0ZA) +4irx 1.45 2013 6.12 Kd=0.76uM // 4irx.pdf (INS) +4k4j 2.00 2013 6.12 Kd=0.752uM // 4k4j.pdf (1O8) +4l7d 2.25 2014 6.12 IC50=0.75uM // 4l7b.pdf (1VX) +4m7c 2.05 2013 6.12 Kd=0.75uM // 4m7c.pdf (13-mer) +4x34 1.80 2015 6.12 Kd=0.76uM // 4x34.pdf (10-mer) +5aki 1.81 2015 6.12 IC50=0.754uM // 5ai0.pdf (6NF) +1aku 1.90 1998 6.13 Kd=746nM // 1aku.pdf (FMN hq) +2ccu 2.70 2006 6.13 IC50=0.74uM // 2ccu.pdf (2D9) +2uue 2.06 2007 6.13 IC50=0.74uM // 2uue.pdf (MTZ) +2xyr 2.50 2011 6.13 IC50=0.74uM // 2xyq.pdf (SFG) +3fej 2.01 2009 6.13 IC50=0.74uM // 3fei.pdf (CTM) +3g9l 2.20 2009 6.13 Ki=0.74uM // 3g90.pdf (J67) +3ow3 1.90 2010 6.13 IC50=742nM // 3ow3.pdf (SMY) +3sm0 1.57 2012 6.13 Ki=740nM // 3gev.pdf (AEK) +3tn8 2.95 2012 6.13 IC50=0.74uM // 3tn8.pdf (F18) +3zeb 2.20 2013 6.13 IC50=0.74uM // 3zeb.pdf (SV1) +4jlj 2.00 2014 6.13 IC50=745.7nM // 4jlj.pdf (1NM) +4q18 2.00 2014 6.13 Ki=735nM // 4q18.pdf (2XJ) +5alo 2.00 2015 6.13 IC50=0.738uM // 5ai0.pdf (A0J) +2c6k 1.90 2005 6.14 IC50=0.73uM // 2c6k.pdf (DT2) +2c97 2.00 2006 6.14 Kd=0.72uM // 2c97.pdf (JCL) +2fqt 1.79 2006 6.14 Ki=0.72uM // 2fqt.pdf (H1D) +2zym 1.80 2009 6.14 Kd=0.73uM // 2zym.pdf (ACX) +3bti 2.85 2008 6.14 Kd=0.72uM // 3bt9.pdf (BER) +3db6 2.85 2008 6.14 IC50=0.73uM // 3db6.pdf (FRS) +3ig1 2.80 2010 6.14 Kd=0.73uM // 3ig1.pdf (JTH) +3kme 1.85 2009 6.14 Ki=725nM // 3kmc.pdf (Z59) +3pz1 1.95 2011 6.14 IC50=724nM // 3pz1.pdf (3PZ) +3pz2 2.35 2011 6.14 IC50=724nM // 3pz1.pdf (3PZ) +4jj8 2.94 2013 6.14 IC50=0.73uM // 4jj7.pdf (6-mer) +4mk2 1.85 2013 6.14 IC50=0.73uM // 4ln7.pdf (28B) +4pyx 1.80 2015 6.14 Kd=730nM // 4pyx.pdf (V90) +4rt1 1.70 2015 6.14 Kd=0.73uM // 4rt0.pdf (C2E) +4umt 1.98 2014 6.14 IC50=0.72uM // 4umt.pdf (47W) +4zx1 1.50 2015 6.14 Ki=725nM // 4zwx.pdf (5L3) +1bmb 1.80 1998 6.15 IC50=0.7uM // 1bmb.pdf (9-mer) +1cw2 2.00 1999 6.15 IC50=715nM // 1cw2.pdf (HSP) +1e02 2.15 2000 6.15 IC50=0.7uM // 1e02.pdf (UNA) +1h6e 3.60 2001 6.15 Kd=0.7uM // 1h6e.pdf (11-mer) +1tkt 2.60 2004 6.15 IC50=0.71uM // 1tkt.pdf (H12) +1tsl 2.50 1998 6.15 Ki=0.7uM // 1tsl.pdf (A15) +1u0g 1.70 2004 6.15 Ki=0.7uM // 1u0g.pdf (E4P) +1w6r 2.05 2004 6.15 IC50=702nM // 1w6r.pdf (GNT) +1w76 2.30 2004 6.15 IC50=702nM // 1w76.pdf (GNT) +1zlv 2.33 2005 6.15 Kd=0.7uM // 1zls.pdf (4-mer) +1zs0 1.56 2006 6.15 Ki=700nM // 1zs0.pdf (EIN) +2bz5 1.90 2005 6.15 IC50=0.7uM // 2bz5.pdf (AB4) +2ewy 3.10 2006 6.15 IC50=0.7uM // 2ewy.pdf (DBO) +2gfs 1.75 2006 6.15 IC50=0.7uM // 2gfs.pdf (PQB) +2j3q 2.80 2007 6.15 Kd=0.7uM // 2j3q.pdf (ThT) +2k7l NMR 2009 6.15 Kd=0.7uM // 2k7l.pdf (19-mer) +2mg5 NMR 2014 6.15 Kd=0.7uM // 2mg5.pdf (16-mer) +2r75 1.40 2008 6.15 Kd=714nM // 2r75.pdf (01G) +2wtj 2.10 2009 6.15 IC50=0.7uM // 2wtc.pdf (WTJ) +2xck 2.30 2010 6.15 IC50=713nM // 2xch.pdf (MH4) +2y1g 1.95 2011 6.15 IC50=0.7uM // 2y1d.pdf (FM5) +2y4s 2.10 2011 6.15 Kd=0.7uM // 2y4s.pdf (BCD) +2y9q 1.55 2012 6.15 Kd=0.7uM // 2xrw.pdf (18-mer) +2z4y 2.10 2008 6.15 IC50=0.71uM // 2z4v.pdf (252) +2z9g 1.86 2007 6.15 Ki=0.7uM // 2z94.pdf (PMA) +2zdz 2.00 2008 6.15 IC50=0.7uM // 2zdz.pdf (310) +3arw 1.50 2011 6.15 Kd=0.7uM // 3arp.pdf (CTI) +3bbt 2.80 2008 6.15 Ki=700nM // 3bbt.pdf (FMM) +3bh3 2.10 2008 6.15 Ki=0.7uM // 3bh3.pdf (PNH) +3ce0 2.80 2008 6.15 Kd=0.7uM // 3c49.pdf (P34) +3fpd 2.40 2009 6.15 IC50=0.7uM // 3fpd.pdf (Q4A) +3ktr 1.70 2010 6.15 Kd=0.7uM // 3ktr.pdf (17-mer) +3l3x 1.55 2010 6.15 IC50=0.71uM // 3l3x.pdf (12-mer) +3lkz 2.00 2010 6.15 IC50=0.7uM // 3lkz.pdf (SFG) +3osw 2.55 2011 6.15 IC50=0.7uM // 3osi.pdf (XDI) +3qxd 2.30 2011 6.15 Kd=0.7uM // 3qxa.pdf (15-mer) +3r7b 1.80 2011 6.15 IC50=710nM // 3r5j.pdf (5-mer) +3r7n 2.33 2011 6.15 IC50=710nM // 3r5j.pdf (5-mer) +3rm8 1.80 2011 6.15 IC50=0.7uM // 3rm4.pdf (RM8) +3usn NMR 1999 6.15 Ki=710nM // 3usn.pdf (ATT) +3v4x 1.95 2012 6.15 Ki=700nM // 3v4x.pdf (F24) +3v6r 2.60 2012 6.15 IC50=709nM // 3v6r.pdf (CQQ) +4exh 2.00 2012 6.15 Ki=712nM // 4exh.pdf (6-mer) +4f6u 2.10 2013 6.15 Kd=0.70uM // 4f6s.pdf (0SR) +4hnf 2.07 2012 6.15 IC50=711nM // 4hnf.pdf (16W) +4kzl 2.00 2013 6.15 IC50=700nM // 4bs4.pdf (20D) +4mdg 1.35 2014 6.15 Ki=0.7uM // 4mdg.pdf (25X) +4mpc 1.70 2014 6.15 Kd=711nM // 4mp2.pdf (PV2) +4msl 2.70 2014 6.15 Kd=0.70uM // 4msl.pdf (2ET) +4p4j 1.66 2015 6.15 IC50=700nM // 4p44.pdf (2H9) +4q78 1.00 2015 6.15 Ki=700nM // 4q78.pdf (25X) +4r5v 2.10 2014 6.15 Ki=0.7uM // 4r5t.pdf (R5V) +4utn 3.00 2014 6.15 Kd=0.71uM // 4utn.pdf (9-mer) +4utr 2.90 2014 6.15 Kd=0.70uM // 4utn.pdf (9-mer) +5agj 2.00 2015 6.15 Kd=0.7uM // 5agi.pdf (ANZ) +5dit 2.25 2015 6.15 Ki=0.7uM // 5dit.pdf (5B8) +1ppc 1.80 1994 6.16 Ki=0.69uM // 1ppc.pdf (4-mer) +2e99 2.00 2007 6.16 IC50=0.69uM // 2e8t.pdf (B08) +2evm 1.70 2006 6.16 IC50=0.693uM // 2evm.pdf (FC2) +2i4j 2.10 2007 6.16 Kd=684.8nM // 2i4j.pdf (DRJ) +3fnu 3.00 2009 6.16 IC50=0.69uM // 3fnt.pdf (006) +3lpg 2.42 2010 6.16 Ki=684nM // 3k4d.pdf (Z78) +3m89 2.00 2010 6.16 Kd=0.69uM // 3m89.pdf (GSP) +4b6c 2.20 2013 6.16 IC50=0.69uM // 4b6c.pdf (B5U) +4ktu 1.35 2014 6.16 Kd=0.685uM // 4kts.pdf (14-mer) +4mse 2.81 2014 6.16 Ki=0.69uM // 4lkq.pdf (2ZU) +4o04 1.82 2014 6.16 Ki=0.69uM // 4o04.pdf (2Q8) +4o37 1.40 2014 6.16 Kd=694nM // 4o37.pdf (15-mer) +4rhu 2.57 2015 6.16 Ki=0.69uM // 4rht.pdf (45T-3QE) +4zro 2.06 2015 6.16 IC50=0.69uM // 4zro.pdf (5-mer) +5f2k 1.60 2015 6.16 Kd=697nM // 5f2k.pdf (SAH) +1a9q 2.00 1998 6.17 Kd=0.68uM // 1a9q.pdf (HPA) +1d6v 2.00 2000 6.17 Kd=670nM // 1d6v.pdf (HOP) +1k1o 2.00 2001 6.17 Ki=675nM // 1k1o.pdf (IGN) +1ndy 2.00 2003 6.17 Ki=680nM // 1ndy.pdf (FR3) +1okv 2.40 2003 6.17 IC50=0.68uM // 1okv.pdf (6-mer) +1shd 2.00 1995 6.17 IC50=0.67uM // 1shd.pdf (5-mer) +1sle 2.00 1996 6.17 Kd=670nM // 1sle.pdf (10-mer) +1yc1 1.70 2005 6.17 Kd=680nM // 1yc1.pdf (4BC) +2kce 2.20 1997 6.17 Ki=0.67uM // 2kce.pdf (D16) +2va6 2.50 2007 6.17 IC50=0.67uM // 2va5.pdf (H24) +3bkl 2.18 2008 6.17 Ki=0.679uM // 3bkk.pdf (KAW) +3hk1 1.70 2009 6.17 Ki=0.67uM // 3hk1.pdf (B64) +3hp2 2.15 2009 6.17 IC50=0.68uM // 3hp2.pdf (P36) +3mn8 2.70 2010 6.17 Ki=0.67uM // 3mn8.pdf (GEM) +3oik 1.50 2011 6.17 Ki=680nM // 3oik.pdf (WZB) +3owl 2.10 2010 6.17 IC50=670nM // 3owj.pdf (19E) +4aq4 1.80 2012 6.17 Kd=0.68uM // 4aq4.pdf (G3P) +4b9k 2.00 2012 6.17 Ki=0.67uM // 4b95.pdf (TG0) +4bpi 1.98 2014 6.17 IC50=670nM // 4bpi.pdf (19-mer) +4c68 1.38 2014 6.17 IC50=0.68uM // 4c68.pdf (EN5) +4dfl 1.98 2012 6.17 IC50=0.67uM // 4dfl.pdf (0K0) +4fht 2.15 2013 6.17 Kd=0.67uM // 4fht.pdf (DHB) +4ikt 1.60 2013 6.17 IC50=0.67uM // 4ikr.pdf (TFV) +4ju6 2.20 2013 6.17 IC50=0.67uM // 4ju3.pdf (1O6) +4ju7 2.20 2013 6.17 IC50=0.67uM // 4ju3.pdf (1O6) +4pfu 2.05 2014 6.17 Kd=0.67uM // 4pft.pdf (MAB) +4pn1 2.80 2014 6.17 Kd=0.68uM // 4pn1.pdf (18-mer) +5ddf 1.66 2015 6.17 IC50=674nM // 5dd9.pdf (5A1) +1ke9 2.00 2002 6.18 IC50=660nM // 1ke9.pdf (LS5) +1qf4 2.20 1999 6.18 IC50=0.665uM // 1qf4.pdf (RPD) +1xhy 1.85 2005 6.18 Ki=662nM // 1xhy.pdf (KAI) +2c3j 2.10 2005 6.18 Ki=0.659uM // 2c3j.pdf (DBQ) +2qhm 2.00 2008 6.18 Kd=660nM // 2qhm.pdf (7CS) +2vti 2.00 2008 6.18 IC50=660nM // 2vta.pdf (LZ3) +3amb 2.25 2011 6.18 Ki=0.66uM // 3ama.pdf (VX6) +3c8a 1.52 2008 6.18 Ki=660nM // 3c88.pdf (5-mer) +3eu7 2.20 2009 6.18 Kd=0.66uM // 3eu7.pdf (19-mer) +3w9r 1.90 2014 6.18 Kd=0.66uM // 3w9r.pdf (A8S) +3wff 2.05 2013 6.18 IC50=660nM // 3wff.pdf (WFF) +4nmx 1.85 2013 6.18 Kd=0.66uM // 4nmx.pdf (15-mer) +4q6e 1.12 2014 6.18 Kd=0.667uM // 4q6d.pdf (KR5) +4qwl 2.60 2015 6.18 IC50=0.661uM // 4qux.pdf (3BV) +1d4t 1.10 1999 6.19 Kd=650nM // 1d4t.pdf (11-mer) +1dx6 2.30 2000 6.19 IC50=652nM // 1dx6.pdf (GNT) +1f92 2.60 2001 6.19 Ki=0.64uM // 1f92.pdf (UKP) +1iy7 2.00 2003 6.19 Ki=0.64uM // 1iy7.pdf (CXA) +1tpz 2.00 2004 6.19 Kd=0.64uM // 1tpz.pdf (GDP) +1tq4 1.95 2004 6.19 Kd=0.64uM // 1tq4.pdf (GDP) +1v2k 2.00 2004 6.19 Ki=0.65uM // 1v2k.pdf (ZEN) +2bt9 0.94 2005 6.19 Kd=0.64uM // 2bt9.pdf (MFU) +2o65 2.85 2007 6.19 IC50=0.65uM // 2o3p.pdf (MYF) +2p98 1.70 2007 6.19 IC50=0.64uM // 2p98.pdf (YE7) +2qbu 2.10 2008 6.19 Kd=0.645uM // 2qbu.pdf (SAH) +2qyl 1.95 2008 6.19 IC50=0.65uM // 2qyk.pdf (NPV) +2xd6 2.20 2010 6.19 IC50=0.65uM // 2xd6.pdf (XD6) +3dwb 2.38 2008 6.19 IC50=0.65uM // 3dwb.pdf (RDF) +3fr4 2.16 2009 6.19 IC50=0.65uM // 3fr2.pdf (F8A) +3qtw 1.85 2012 6.19 IC50=0.65uM // 3qqk.pdf (X3A) +3u5l 1.39 2011 6.19 Kd=0.64uM // 3u5l.pdf (08K) +3v8s 2.29 2012 6.19 IC50=0.65uM // 3v8s.pdf (0HD) +3vjs 1.93 2012 6.19 IC50=0.64uM // 3vjs.pdf (10S) +3zcw 1.69 2013 6.19 Kd=0.65uM // 3zcw.pdf (4A2) +4dma 2.30 2012 6.19 Kd=0.65uM // 4dm6.pdf (15-mer) +4i4f 1.75 2013 6.19 IC50=0.64uM // 4i4e.pdf (1BR) +4olc 2.60 2014 6.19 IC50=0.64uM // 4olc.pdf (DCD) +4r8y 1.90 2014 6.19 Ki=0.64uM // 4r8y.pdf (3KO) +4umu 2.02 2014 6.19 IC50=0.65uM // 4umt.pdf (0V0) +4wrb 1.81 2015 6.19 Ki=0.65uM // 4wr8.pdf (3TW) +5aiv 2.04 2015 6.19 Kd=0.65uM // 5ais.pdf (M1W) +5c84 2.36 2015 6.19 IC50=0.64uM // 5c0k.pdf (4YL) +1jif 1.60 2002 6.20 Kd=630nM // 1jif.pdf (BLM) +1owe 1.60 2003 6.20 Ki=631nM // 1owe.pdf (675) +1sqt 1.90 2004 6.20 Ki=0.63uM // 1sqt.pdf (UI3) +1tl3 2.80 2004 6.20 IC50=0.63uM // 1tl3.pdf (H20) +1wbs 1.80 2005 6.20 IC50=0.63uM // 1wbs.pdf (LI2) +2aj8 2.11 2006 6.20 Ki=638nM // 2aj8.pdf (SC3) +2gmv 2.30 2007 6.20 IC50=0.63uM // 2gmv.pdf (UN8) +2osm 1.60 2008 6.20 Ki=0.631uM // 2osf.pdf (HTS) +2qrp 1.86 2008 6.20 Ki=0.63uM // 2qrg.pdf (S06) +2won 2.80 2010 6.20 Kd=624nM // 2wom.pdf (ZZE) +2xto 2.80 2010 6.20 Kd=630nM // 2xtm.pdf (GDP) +3fzt 1.95 2009 6.20 IC50=637nM // 3fzp.pdf (4JZ) +3h0s 2.43 2010 6.20 IC50=634nM // 3h0j.pdf (B38) +3nf3 2.40 2010 6.20 Ki=638.1nM // 3nf3.pdf (8-mer) +3p9t 2.02 2011 6.20 Kd=0.63uM // 3p9t.pdf (TCL) +4ad2 2.10 2012 6.20 Kd=625nM // 4acz.pdf (GLC-IFM) +4b72 1.60 2013 6.20 IC50=0.63uM // 4b70.pdf (2FB) +4bw4 1.67 2013 6.20 IC50=0.63uM // 4bw1.pdf (9B6) +4gw6 2.65 2013 6.20 IC50=0.63uM // 4gvm.pdf (LF2) +4is6 2.50 2013 6.20 IC50=627nM // 4is6.pdf (16-mer) +4jvq 2.40 2014 6.20 IC50=0.63uM // 4jvq.pdf (1ML) +4k6i 2.10 2013 6.20 Kd=0.629uM // 4k4j.pdf (9RA) +4ufi 2.40 2015 6.20 Ki=630nM // 4ufh.pdf (AGK) +1aht 1.60 1996 6.21 Ki=0.62uM // 1aht.pdf (APA) +1b3h 2.00 1998 6.21 Kd=0.62uM // 1b3h.pdf (3-mer) +2b17 2.71 2005 6.21 Ki=0.62uM // 2b17.pdf (DIF) +2uzl 2.40 2007 6.21 IC50=0.61uM // 2uzb.pdf (C94) +2ykj 1.46 2011 6.21 IC50=0.61uM // 2yjw.pdf (YKJ) +2zm3 2.50 2008 6.21 Kd=0.614uM // 2zm3.pdf (575) +3are 2.80 2011 6.21 Kd=617nM // 3arb.pdf (4GH) +3bun 2.00 2008 6.21 Kd=0.61uM // 3bum.pdf (13-mer) +3dgn 2.70 2009 6.21 Kd=620nM // 3dgl.pdf (ADP) +3hlo 1.60 2011 6.21 Kd=0.61uM // 3fsm.pdf (2NC) +3i7i 2.21 2009 6.21 IC50=620nM // 3i7g.pdf (518) +3lmp 1.90 2010 6.21 IC50=0.62uM // 3lmp.pdf (CEK) +3m55 1.55 2010 6.21 Kd=0.62uM // 3m53.pdf (11-mer) +3n0h 1.92 2011 6.21 Ki=617nM // 3n0h.pdf (TOP) +3pkb 1.25 2011 6.21 IC50=620nM // 3pka.pdf (Y16) +3q4j 2.30 2011 6.21 Kd=613nM // 3q4j.pdf (6-mer) +3rx8 2.56 2011 6.21 Ki=610nM // 3rx5.pdf (9MR) +3s8n 1.71 2011 6.21 Kd=0.62uM // 3ov1.pdf (5-mer) +3sug 1.80 2012 6.21 Ki=620nM // 3su0.pdf (SUE) +3vid 2.30 2012 6.21 IC50=620nM // 3vid.pdf (4TT) +3wiy 2.15 2013 6.21 IC50=0.61uM // 3wix.pdf (LC6) +4bgm 2.40 2014 6.21 IC50=0.61uM // 4bg1.pdf (DLT) +4cg9 1.83 2014 6.21 Kd=0.62uM // 4cg8.pdf (GQG) +4deh 2.00 2012 6.21 IC50=612nM // 4deg.pdf (0JK) +4eyj 2.10 2012 6.21 IC50=620nM // 4eyj.pdf (N61) +4hmh 2.30 2012 6.21 IC50=0.62uM // 4hki.pdf (F94) +4ht6 1.90 2013 6.21 Kd=620nM // 4ht6.pdf (11-mer) +4i0d 1.91 2013 6.21 IC50=0.61uM // 4i0d.pdf (1B7) +4ir5 1.70 2013 6.21 IC50=0.61uM // 4ir3.pdf (IR5) +4jwr 2.35 2013 6.21 IC50=0.61uM // 4jv7.pdf (1MY) +4lp9 1.35 2014 6.21 IC50=0.62uM // 4lp9.pdf (7-mer) +4ymb 1.93 2015 6.21 Ki=0.62uM // 4yma.pdf (4E7) +4z6h 1.80 2015 6.21 Kd=612nM // 4z6h.pdf (4L2) +1bqn 3.30 1999 6.22 IC50=0.60uM // 1bqn.pdf (HBY) +1fbm 2.70 2000 6.22 Kd=0.6uM // 1fbm.pdf (RTL) +1fig 3.00 1994 6.22 Ki=0.6uM // 1fig.pdf (TSA) +1gi6 1.49 2002 6.22 Ki=0.60uM // 1gi6.pdf (124) +1ka7 NMR 2001 6.22 Kd=0.60uM // 1ka7.pdf (11-mer) +1kdv 1.10 2001 6.22 Ki=600nM // 1kdv.pdf (AIAF) +1l8g 2.50 2002 6.22 Ki=0.6uM // 1l8g.pdf (DBD) +1xb7 2.50 2004 6.22 Kd=0.6uM // 1xb7.pdf (12-mer) +2b53 2.00 2005 6.22 IC50=0.6uM // 2b53.pdf (D23) +2g6p 1.90 2006 6.22 IC50=0.6uM // 2g6p.pdf (HM2) +2k1q NMR 2009 6.22 Ki=0.6uM // 2k1q.pdf (5-mer) +2o7e 1.75 2007 6.22 Ki=0.6uM // 2o78.pdf (PMI) +2r3o 1.80 2008 6.22 IC50=600nM // 2r3f.pdf (2SC) +2viz 1.60 2008 6.22 IC50=605nM // 2viy.pdf (VG4) +2xda 1.85 2010 6.22 Ki=0.6uM // 2xd9.pdf (JPS) +2y07 2.40 2011 6.22 Kd=0.6uM // 2xzq.pdf (12-mer) +2ye9 2.20 2011 6.22 IC50=0.6uM // 2ye9.pdf (2D4) +2ze1 2.20 2008 6.22 IC50=0.6uM // 2zdz.pdf (411) +3acl 2.35 2010 6.22 Kd=0.6uM // 3acl.pdf (3F1) +3dxj 3.00 2008 6.22 Kd=0.6uM // 3dxj.pdf (Myx) +3e9i 2.20 2009 6.22 Ki=0.6uM // 3e9h.pdf (XAH) +3g2s 1.70 2009 6.22 Kd=0.6uM // 3g2s.pdf (13-mer) +3h0w 1.81 2009 6.22 IC50=600nM // 3h0v.pdf (N8M) +3hvc 2.10 2009 6.22 IC50=600nM // 3hvc.pdf (GG5) +3ip5 1.35 2010 6.22 Kd=0.6uM // 3ip5.pdf (ALA) +3ipa 1.55 2010 6.22 Kd=0.6uM // 3ip5.pdf (ALA) +3l5f 1.70 2010 6.22 IC50=605nM // 3l58.pdf (BDX) +3lpp 2.15 2010 6.22 Ki=0.60uM // 3lpp.pdf (KTL) +3o0g 1.95 2011 6.22 Ki=0.6uM // 3o0g.pdf (3O0) +3p2e 1.68 2010 6.22 Kd=0.6uM // 3p2e.pdf (SAH) +3pb3 1.90 2010 6.22 Kd=0.6uM // 3p2e.pdf (SAH) +3pd9 2.10 2010 6.22 Ki=600nM // 3pd8.pdf (HA5) +3s1y 1.40 2011 6.22 IC50=0.6uM // 3s1y.pdf (S1Y) +3s9z 1.79 2012 6.22 IC50=0.6uM // 3s9i.pdf (I92) +4anq 1.76 2013 6.22 IC50=605nM // 2yfx.pdf (VGH) +4b14 1.50 2012 6.22 IC50=0.60uM // 4b10.pdf (4XB) +4bqg 1.90 2013 6.22 Kd=0.60uM // 4bqg.pdf (50Q) +4dwk 3.00 2013 6.22 IC50=0.6uM // 2ypu.pdf (MGK) +4e5d 2.20 2012 6.22 IC50=0.6uM // 4e5d.pdf (0NJ) +4kxl 1.69 2014 6.22 Kd=0.6uM // 4kxl.pdf (6C6) +4m0e 2.00 2013 6.22 Ki=0.6uM // 4m0e.pdf (1YL) +4mdn 1.91 2013 6.22 Ki=0.6uM // 4mdn.pdf (Y30) +4mjo 2.40 2013 6.22 Kd=0.60uM // 4mjo.pdf (2C1) +4nja 2.20 2014 6.22 Kd=600nM // 4nj9.pdf (2M9) +4yv5 1.90 2015 6.22 Kd=0.6uM // 4yv5.pdf (SVR) +5bsk 2.61 2015 6.22 Ki=0.6uM // 5brn.pdf (4X7) +1m7d 2.30 2003 6.23 Kd=0.59uM // 1m7d.pdf (3-mer) +1pmu 2.70 2003 6.23 IC50=590nM // 1pmu.pdf (9HP) +2e98 1.90 2007 6.23 IC50=0.59uM // 2e8t.pdf (B29) +2qu3 2.00 2008 6.23 IC50=0.59uM // 2qu2.pdf (462) +3dv1 2.10 2009 6.23 IC50=0.59uM // 3dv1.pdf (AR9) +3fr2 2.20 2009 6.23 IC50=0.59uM // 3fr2.pdf (8CA) +3okv 1.45 2011 6.23 Ki=590nM // 3okv.pdf (VZ4) +3ro4 2.60 2011 6.23 IC50=0.59uM // 3ro4.pdf (LJ9) +3s3v 1.53 2011 6.23 Ki=593nM // 3n0h.pdf (TOP) +3wzq 1.70 2015 6.23 Kd=0.59uM // 3wzn.pdf (ZOF) +4ikr 1.78 2013 6.23 IC50=0.59uM // 4ikr.pdf (PVP) +4kii 1.85 2013 6.23 Kd=0.59uM // 4kii.pdf (RHL) +4l2f 2.05 2013 6.23 IC50=595nM // 4bs4.pdf (1V3) +4u0x 2.03 2014 6.23 Kd=590nM // 4u0x.pdf (ZXM) +4w9j 2.20 2014 6.23 Kd=0.588uM // 4w9c.pdf (3JH) +4wr8 2.60 2015 6.23 Ki=0.59uM // 4wr8.pdf (3TX) +1hnn 2.40 2001 6.24 Ki=0.58uM // 1hnn.pdf (SKF) +1tow 2.00 2004 6.24 IC50=0.57uM // 1tow.pdf (CRZ) +1xn0 2.31 2004 6.24 IC50=0.57uM // 1xn0.pdf (4RR) +1ym1 1.12 2005 6.24 Ki=0.578uM // 1ym1.pdf (SM2) +2fai 2.10 2006 6.24 Ki=570nM // 2fai.pdf (459) +2fix 3.50 2006 6.24 IC50=0.57uM // 2fix.pdf (870) +2gg3 1.45 2006 6.24 IC50=0.58uM // 2gg0.pdf (U13) +2qyn 1.57 2008 6.24 IC50=0.57uM // 2qyk.pdf (NPV) +2vx0 2.10 2008 6.24 IC50=0.58uM // 2vx0.pdf (7X7) +3fqh 2.26 2009 6.24 IC50=0.57uM // 3fqe.pdf (057) +3iu8 1.85 2010 6.24 IC50=0.58uM // 3iu7.pdf (T03) +3o8h 1.90 2010 6.24 IC50=580nM // 3o8g.pdf (O8H) +3ryw 2.90 2012 6.24 Ki=570nM // 3rbm.pdf (K9H) +3vh9 1.29 2012 6.24 Ki=0.58uM // 3vh9.pdf (HQY) +3waw 1.95 2013 6.24 IC50=580nM // 3wav.pdf (DWW) +3wd2 2.20 2013 6.24 IC50=0.58uM // 3wd0.pdf (A1L) +4dgo 1.96 2012 6.24 IC50=0.57uM // 4dgm.pdf (0JW) +4h5d 2.02 2012 6.24 Kd=0.58uM // 4h5c.pdf (POP) +4iqu 2.40 2013 6.24 IC50=0.58uM // 4iqt.pdf (1FQ) +4s3f 1.70 2015 6.24 IC50=580nM // 4s38.pdf (43W) +5ais 1.85 2015 6.24 Kd=0.57uM // 5ais.pdf (CWC) +5ajv 3.01 2015 6.24 IC50=0.575uM // 5ajv.pdf (8R2) +1gnm 2.30 1996 6.25 Ki=560nM // 1gnm.pdf (U0E) +1ke5 2.20 2002 6.25 IC50=560nM // 1ke5.pdf (LS1) +1wzy 2.50 2005 6.25 IC50=0.56uM // 1wzy.pdf (F29) +1ykr 1.80 2006 6.25 IC50=0.56uM // 1ykr.pdf (628) +1zky 2.25 2006 6.25 Ki=560nM // 1zky.pdf (689) +2o4z 2.10 2007 6.25 Ki=566nM // 2o4z.pdf (HSW) +2q93 1.60 2008 6.25 IC50=0.56uM // 2q92.pdf (B21) +2zdn 1.98 2008 6.25 Kd=562nM // 2zdk.pdf (49U) +3ans 1.98 2011 6.25 IC50=565nM // 3ans.pdf (S38) +3q5h 2.16 2011 6.25 IC50=0.56uM // 3q5h.pdf (RX6) +3rf4 1.80 2011 6.25 Ki=0.56uM // 3rf4.pdf (FUN) +3th8 2.11 2012 6.25 IC50=560nM // 3th8.pdf (TH9) +3wf9 2.04 2014 6.25 IC50=567nM // 3we4.pdf (FS7) +3wqm 2.10 2014 6.25 Kd=560nM // 3wqm.pdf (B29) +4bcp 2.26 2013 6.25 Ki=568nM // 4bcg.pdf (T3C) +4c35 2.19 2013 6.25 IC50=0.56uM // 4c33.pdf (NU3) +4ib5 2.20 2013 6.25 Kd=559.67nM // 4ib5.pdf (13-mer) +4inh 1.70 2013 6.25 Ki=0.56uM // 4imq.pdf (4-mer) +4m3e 2.11 2014 6.25 IC50=0.56uM // 4m3b.pdf (2B3) +4mcc 1.95 2013 6.25 IC50=0.56uM // 4mcb.pdf (21X) +4r3b 1.37 2015 6.25 Ki=0.56uM // 4r3b.pdf (3GE) +4y29 1.98 2015 6.25 IC50=566nM // 4y29.pdf (CTI) +1oyn 2.00 2003 6.26 IC50=0.55uM // 1oyn.pdf (ROL) +1wcq 2.10 2005 6.26 Ki=0.55uM // 1wcq.pdf (DAN) +2hdx 2.35 2006 6.26 Kd=0.55uM // 2hdx.pdf (11-mer) +2l6j NMR 2011 6.26 Kd=0.55uM // 2l6j.pdf (5-mer) +2ok1 2.40 2007 6.26 Ki=0.55uM // 2ojg.pdf (33A) +2ql7 2.40 2007 6.26 Ki=550nM // 2ql5.pdf (5-mer) +3bgz 2.40 2007 6.26 Ki=0.55uM // 3bgp.pdf (VX3) +3oap 2.05 2010 6.26 Kd=0.55uM // 3oap.pdf (11-mer) +3rhk 1.94 2011 6.26 IC50=548nM // 3rhk.pdf (M97) +3su4 2.25 2012 6.26 Ki=554nM // 3su0.pdf (SU3) +3ux0 1.75 2013 6.26 Kd=0.55uM // 3ux0.pdf (6-mer) +4au8 1.90 2013 6.26 IC50=551nM // 4au8.pdf (Z3R) +4bfz 2.10 2013 6.26 IC50=0.55uM // 4bfs.pdf (ZVZ) +4enx 2.80 2012 6.26 IC50=0.550uM // 3umx.pdf (Z20) +4li5 2.64 2013 6.26 IC50=0.55uM // 4li5.pdf (1WY) +4m3g 2.30 2014 6.26 IC50=0.55uM // 4m3b.pdf (2G1) +4n7y 2.16 2014 6.26 Kd=0.55uM // 4n7g.pdf (11-mer) +4qzx 2.60 2015 6.26 IC50=0.553uM // 4qux.pdf (04C) +4r4t 1.28 2014 6.26 Kd=0.55uM // 4r4t.pdf (3J0) +4ua8 1.54 2014 6.26 Kd=550nM // 4ua8.pdf (MLR) +4wiv 1.56 2014 6.26 Kd=550nM // 4wiv.pdf (3P2) +5cxz 1.70 2015 6.26 IC50=552nM // 5cxh.pdf (55U) +1inq 2.20 2002 6.27 IC50=539nM // 1inq.pdf (9-mer) +1p06 2.34 1990 6.27 Ki=540nM // 1p06.pdf (4-mer) +1pbq 1.90 2003 6.27 Ki=0.54uM // 1pbq.pdf (DK1) +2j94 2.10 2007 6.27 Ki=534nM // 2j94.pdf (G15) +2mkr NMR 2014 6.27 Kd=0.54uM // 2mkr.pdf (13-mer) +2nxl 2.00 2007 6.27 Kd=0.54uM // 2nxd.pdf (10-mer) +2wqb 2.95 2009 6.27 IC50=0.54uM // 2wqb.pdf (QQ1) +3bfu 1.95 2008 6.27 Ki=531nM // 3bft.pdf (R2P) +3pka 1.25 2011 6.27 IC50=540nM // 3pka.pdf (Y02) +3rbq 2.00 2011 6.27 Kd=0.54uM // 3rbq.pdf (11-mer) +3rx5 1.99 2011 6.27 Ki=540nM // 3rx5.pdf (G2I) +3wix 1.90 2013 6.27 IC50=0.54uM // 3wix.pdf (LC3) +3zjv 2.31 2013 6.27 IC50=0.54uM // 3zjt.pdf (AN3213) +4ay5 3.15 2012 6.27 Kd=0.54uM // 4ay5.pdf (UDP) +4ewr 1.50 2012 6.27 Kd=541nM // 4erq.pdf (14-mer) +4f0c 1.90 2013 6.27 Kd=0.54uM // 4f0c.pdf (GDS) +4gb9 2.44 2012 6.27 IC50=540nM // 4gb9.pdf (0WR) +4l6q 2.79 2013 6.27 IC50=0.54uM // 4l6q.pdf (1WU) +4q3r 2.17 2014 6.27 Kd=0.54uM // 4q3q.pdf (XA2) +4qwk 2.80 2015 6.27 IC50=0.543uM // 4qux.pdf (3BV) +4qwx 2.90 2015 6.27 IC50=0.540uM // 4qux.pdf (04C) +4r4i 1.40 2014 6.27 Kd=0.54uM // 4r4i.pdf (3HV) +4wvs 2.09 2015 6.27 IC50=0.54uM // 4wvs.pdf (5-mer) +1afl 1.70 1998 6.28 Ki=520nM // 1afl.pdf (ATR) +1atl 1.80 1995 6.28 Ki=0.52uM // 1atl.pdf (SLE-TYR) +1g50 2.90 2002 6.28 Kd=0.53uM // 1g50.pdf (EST) +1g6g 1.60 2000 6.28 Kd=530nM // 1g6g.pdf (13-mer) +1gui 1.90 2002 6.28 Kd=0.53uM // 1gui.pdf (6-mer) +1ikv 3.00 2001 6.28 IC50=520nM // 1ikv.pdf (EFZ) +1mqg 2.15 2003 6.28 IC50=0.52uM // 1mqg.pdf (IWD) +1ol2 2.60 2003 6.28 IC50=0.53uM // 1ol2.pdf (6-mer) +1w3l 1.04 2004 6.28 Ki=0.52uM // 1w3l.pdf (3-mer) +2aog 1.10 2006 6.28 Ki=0.53uM // 2aog.pdf (9-mer) +2esm 3.20 2005 6.28 Ki=0.53uM // 2esm.pdf (M77) +2gfd 2.30 2007 6.28 Kd=0.52uM // 2fxs.pdf (RDA) +2hai 1.58 2006 6.28 IC50=0.53uM // 2hai.pdf (PFI) +2nmb NMR 1998 6.28 Kd=0.53uM // 2nmb.pdf (7-mer) +2viv 1.72 2008 6.28 IC50=520nM // 2vin.pdf (VG2) +2wo8 2.00 2009 6.28 IC50=0.52uM // 2wo8.pdf (077) +2wu7 2.25 2009 6.28 IC50=530nM // 2wu6.pdf (V25) +3ioi 1.45 2010 6.28 Ki=0.53uM // 3ioi.pdf (1GW) +3oc0 2.70 2010 6.28 IC50=520nM // 3kwf.pdf (B2Q) +3opp 1.80 2011 6.28 Ki=0.53uM // 3oph.pdf (SA2) +3p7a 2.31 2011 6.28 IC50=0.52uM // 3p5k.pdf (P7A) +3rk9 1.85 2012 6.28 IC50=0.52uM // 3qqk.pdf (09Z) +3v0p 1.90 2013 6.28 Ki=0.53uM // 3v0l.pdf (4GW) +3wnr 2.01 2014 6.28 IC50=0.53uM // 3wnr.pdf (9BE) +3wnt 2.07 2014 6.28 IC50=0.53uM // 3wnr.pdf (9BE) +4abu 1.86 2012 6.28 IC50=0.52uM // 4abq.pdf (FT1) +4bgk 2.18 2014 6.28 IC50=520nM // 4bg1.pdf (RTK) +4djw 1.90 2012 6.28 Ki=0.53uM // 4dju.pdf (0KP) +4jfv 1.88 2013 6.28 Ki=0.52uM // 4jfs.pdf (H57) +4q99 1.50 2015 6.28 Ki=0.52uM // 4q7p.pdf (HT4) +4qw7 2.70 2015 6.28 IC50=0.521uM // 4qux.pdf (3BV) +4rd6 1.94 2015 6.28 Kd=0.52uM // 4rcy.pdf (GDP) +4zb6 1.80 2015 6.28 Kd=0.53uM // 4f0c.pdf (GDS) +1yyr 2.50 2005 6.29 Ki=0.51uM // 1yyr.pdf (RAZ) +2ael 2.50 2005 6.29 Ki=0.51uM // 2ael.pdf (RAZ) +2g0g 2.54 2006 6.29 IC50=512nM // 2g0g.pdf (SP0) +2xyt 2.05 2011 6.29 Ki=509.2nM // 2xys.pdf (TC9) +3f48 1.90 2008 6.29 Kd=512nM // 3f3d.pdf (ALA) +3g3n 2.40 2009 6.29 IC50=0.51uM // 3g3n.pdf (TC8) +3h8b 1.80 2009 6.29 Ki=0.511uM // 3h89.pdf (NSY) +3ipy 2.54 2010 6.29 IC50=510nM // 3ipx.pdf (B87) +3v2q 2.20 2013 6.29 Kd=0.51uM // 3v2n.pdf (PLM) +3vhv 1.35 2011 6.29 IC50=510nM // 3vhu.pdf (LD1) +3wth 2.54 2015 6.29 Kd=0.514uM // 3wth.pdf (IM4) +4cfw 2.45 2013 6.29 IC50=0.51uM // 4cfn.pdf (SQ9) +4d8z 2.20 2012 6.29 Kd=0.51uM // 4d8a.pdf (0J2) +4fjz 3.00 2012 6.29 Ki=509nM // 4fjy.pdf (4FJ) +4h3a 1.98 2012 6.29 IC50=0.51uM // 3sgt.pdf (0YY) +4hze 1.60 2013 6.29 IC50=509nM // 4hww.pdf (X7A) +4jda 2.65 2013 6.29 IC50=0.51uM // 3oqu.pdf (A9S) +4jju 1.91 2013 6.29 IC50=0.51uM // 4jjs.pdf (1MB) +4lj5 2.40 2014 6.29 Kd=0.51uM // 4lj5.pdf (ADP) +4n7u 1.46 2014 6.29 Kd=0.51uM // 4n7u.pdf (2JA) +4n84 2.50 2014 6.29 Kd=0.51uM // 4n7g.pdf (10-mer) +4qt0 3.20 2014 6.29 IC50=0.51uM // 4qt0.pdf (38Q) +4wj5 1.65 2014 6.29 IC50=0.51uM // 4wj5.pdf (10-mer) +4y2x 2.50 2015 6.29 IC50=0.51uM // 4y2j.pdf (4A0) +5ap7 2.45 2015 6.29 IC50=510nM // 5ap0.pdf (SVE) +1a2c 2.10 1998 6.30 IC50=0.5uM // 1a2c.pdf (4-mer) +1a5h 2.90 1999 6.30 Ki=0.5uM // 1a5h.pdf (BBA) +1c7e 2.25 2000 6.30 Kd=505nM // 1c7e.pdf (FMN hq) +1c9d 2.30 1999 6.30 IC50=499nM // 1c9d.pdf (HF1) +1d4p 2.07 1999 6.30 Kd=0.5uM // 1d4p.pdf (BPP) +1gqs 3.00 2002 6.30 Ki=0.5uM // 1gqs.pdf (SAF) +1h24 2.50 2003 6.30 Kd=0.5uM // 1h24.pdf (9-mer) +1h9s 1.82 2001 6.30 Kd=0.5uM // 1h9s.pdf (MOO) +1hqh 2.80 2001 6.30 Ki=0.5uM // 1hqh.pdf (NNH) +1lag 2.06 1995 6.30 Kd=500nM // 1lag.pdf (HIS) +1m5c 1.65 2002 6.30 IC50=0.5uM // 1m5c.pdf (BRH) +1oxq 2.30 2003 6.30 Ki=0.5uM // 1oxq.pdf (9-mer) +1pwp 2.90 2004 6.30 Ki=0.5uM // 1pwp.pdf (NSC) +1w25 2.70 2004 6.30 Ki=0.5uM // 1w25.pdf (5GP) +1w51 2.55 2004 6.30 IC50=500nM // 1w51.pdf (L01) +1wdn 1.94 1998 6.30 Kd=0.5uM // 1wdn.pdf (GLN) +1wm1 2.10 2004 6.30 Ki=0.5uM // 1wm1.pdf (PTB) +1zh7 2.50 2005 6.30 IC50=0.5uM // 1zh7.pdf (11-mer) +2f3r 2.50 2006 6.30 IC50=0.5uM // 2f3r.pdf (G5P) +2fda 2.00 2006 6.30 IC50=0.502uM // 2fda.pdf (682) +2i5j 3.15 2006 6.30 IC50=0.5uM // 2i5j.pdf (K05) +2jg8 2.05 2008 6.30 Kd=0.5uM // 2jg8.pdf (SEP) +2nwn 2.15 2007 6.30 Ki=500nM // 2nwn.pdf (12-mer) +2oi2 2.50 2007 6.30 Kd=500nM // 2oi2.pdf (DP6) +2or9 2.70 2008 6.30 Kd=0.5uM // 2or9.pdf (11-mer) +2oyl 1.80 2007 6.30 Ki=0.5uM // 2oyk.pdf (IDC) +2q89 2.30 2008 6.30 Kd=0.5uM // 2q88.pdf (6CS) +2r3f 1.50 2008 6.30 IC50=500nM // 2r3f.pdf (SC8) +2v0n 2.71 2007 6.30 Ki=0.5uM // 2v0n.pdf (C2E) +2vgo 1.70 2008 6.30 IC50=500nM // 2vgo.pdf (AD5) +2vrj 1.90 2008 6.30 Kd=0.5uM // 2vrj.pdf (NCW) +2w4i 1.87 2008 6.30 IC50=0.5uM // 2w4i.pdf (VGA) +2w8f 2.70 2009 6.30 Ki=0.5uM // 2w8e.pdf (BS1) +2y4l 2.80 2011 6.30 Kd=0.5uM // 2y4j.pdf (GDP) +2zv2 2.40 2009 6.30 IC50=0.5uM // 2zv2.pdf (609) +3ebl 1.90 2008 6.30 Kd=0.5uM // 3ebl.pdf (GA4) +3g1m 1.70 2009 6.30 IC50=0.5uM // 3g1m.pdf (RF3) +3k5v 1.74 2010 6.30 Kd=0.5uM // 3k5v.pdf (STJ) +3ls4 2.00 2010 6.30 IC50=500nM // 3ls4.pdf (TCI) +3me9 1.37 2010 6.30 Kd=0.5uM // 3me9.pdf (11-mer) +3mea 1.26 2010 6.30 Kd=0.5uM // 3me9.pdf (11-mer) +3meu 1.28 2010 6.30 Kd=0.5uM // 3me9.pdf (14-mer) +3o23 2.10 2011 6.30 IC50=0.5uM // 3o23.pdf (MQY) +3qcj 2.26 2011 6.30 IC50=0.5uM // 3qce.pdf (NX4) +3ql9 0.93 2011 6.30 Kd=0.5uM // 3ql9.pdf (15-mer) +3s7b 2.42 2011 6.30 Kd=0.5uM // 3s7b.pdf (NH5) +3t4v 1.73 2012 6.30 IC50=0.5uM // 3t3y.pdf (MD3) +3t70 1.80 2012 6.30 Ki=0.5uM // 3t60.pdf (DU4) +3tei 2.40 2012 6.30 Kd=0.5uM // 2xrw.pdf (24-mer) +3vzd 2.30 2013 6.30 IC50~0.5uM // 3vzb.pdf (UUL) +4a9m 2.06 2012 6.30 IC50=0.5uM // 4a9m.pdf (P9M) +4aaw 2.20 2012 6.30 IC50=0.5uM // 4aa7.pdf (R84) +4alg 1.60 2012 6.30 IC50=0.50uM // 4akn.pdf (1GH) +4bw3 1.50 2013 6.30 IC50=0.50uM // 4bw1.pdf (9BM) +4dj7 2.81 2012 6.30 Kd=0.5uM // 4dj6.pdf (SIA) +4e1k 2.00 2013 6.30 Kd=0.5uM // 4e1k.pdf (0N5) +4eor 2.20 2013 6.30 Ki=500nM // 4eoi.pdf (4SP) +4etz 2.05 2012 6.30 Kd=0.5uM // 4etz.pdf (C2E) +4euv 2.00 2012 6.30 Kd=0.5uM // 4etz.pdf (C2E) +4f63 2.55 2012 6.30 IC50=0.5uM // 4f63.pdf (0S7) +4fgy 2.84 2013 6.30 IC50=500nM // 4fgy.pdf (11-mer) +4i4e 1.55 2013 6.30 IC50=0.5uM // 4i4e.pdf (1BQ) +4kil 1.75 2013 6.30 IC50=0.5uM // 4kil.pdf (1R5) +4kio 2.18 2013 6.30 IC50=0.501uM // 4kio.pdf (G5K) +4oag 2.00 2014 6.30 Kd=0.5uM // 4oag.pdf (ADP) +4ob1 1.63 2014 6.30 Ki=0.5uM // 4ob0.pdf (BUB) +4ob2 1.52 2014 6.30 Ki=0.5uM // 4ob0.pdf (BUB) +4oq5 2.86 2014 6.30 IC50=0.5uM // 4oq5.pdf (2UU) +4pow 1.55 2014 6.30 Kd=0.5uM // 4pow.pdf (OP1) +4q08 1.07 2015 6.30 Kd=500nM // 4pyx.pdf (V90) +4url 2.29 2014 6.30 IC50=500nM // 4url.pdf (XAM) +4uyh 1.73 2014 6.30 IC50=0.50uM // 4uyf.pdf (9S3) +4wf6 2.65 2015 6.30 IC50=0.5uM // 4wf6.pdf (407) +4wq2 1.64 2015 6.30 IC50=0.5uM // 4wq2.pdf (3SU) +4yfi 2.70 2015 6.30 IC50=500nM // 4yff.pdf (4CW) +5ajy 2.37 2015 6.30 IC50=0.496uM // 5ajv.pdf (87T) +5ar5 2.66 2015 6.30 IC50=500nM // 5ar3.pdf (IQ7) +5brn 2.30 2015 6.30 Ki=0.5uM // 5brn.pdf (4X2) +1nja 2.50 1996 6.31 Kd=0.49uM // 1nja.pdf (DCM) +2bal 2.10 2005 6.31 Kd=490nM // 2bal.pdf (PQA) +2op3 1.60 2007 6.31 Ki=0.49uM // 2op3.pdf (TF5) +2p0x NMR 2007 6.31 Kd=494nM // 2p0x.pdf (ATP) +2pvu 1.79 2008 6.31 Kd=0.49uM // 2pvu.pdf (LYS) +3hs9 2.15 2010 6.31 Kd=490nM // 3hs8.pdf (12-mer) +3k48 2.80 2009 6.31 IC50~0.49uM // 3k48.pdf (16-mer) +3q44 1.80 2011 6.31 Ki=490nM // 3q43.pdf (D50) +3u93 1.88 2012 6.31 Ki=494nM // 3u93.pdf (GLU) +3uew 2.00 2011 6.31 Kd=0.49uM // 3ueu.pdf (PLM) +3ur9 1.65 2012 6.31 IC50=0.49uM // 3ur9.pdf (K36) +4bg1 1.89 2014 6.31 IC50=0.49uM // 4bg1.pdf (IVL) +4cpy 1.80 2014 6.31 Ki=491.35nM // 4cpm.pdf (G39) +4d1j 1.80 2014 6.31 Kd=485nM // 4d1j.pdf (DGJ) +4der 1.90 2012 6.31 Kd=0.49uM // 4der.pdf (AGI) +4e1e 2.65 2013 6.31 IC50=490nM // 4dwb.pdf (0MW) +4nah 2.38 2014 6.31 IC50=490nM // 4nah.pdf (2VJ) +4ovz 2.50 2014 6.31 IC50=0.49uM // 4ovz.pdf (P85) +4pvo 1.48 2014 6.31 IC50=0.49uM // 4pvo.pdf (SVB) +4ufz 2.33 2015 6.31 IC50=0.49uM // 4ufz.pdf (IA7) +4z6i 1.95 2015 6.31 Kd=493nM // 4z6h.pdf (4L3) +1t69 2.91 2004 6.32 Ki=0.48uM // 1t69.pdf (SHH) +1w3j 2.00 2004 6.32 Kd=484nM // 1w3j.pdf (OXZ) +2c9d 2.80 2006 6.32 Kd=0.48uM // 2c9d.pdf (PHR) +2uyi 2.10 2007 6.32 IC50=0.48uM // 2pg2.pdf (K02) +2wnc 2.20 2009 6.32 Kd=479nM // 2wn9.pdf (TKT) +2zb1 2.50 2008 6.32 Kd=0.48uM // 2zaz.pdf (GK4) +2zga 1.65 2009 6.32 Ki=0.48uM // 2zga.pdf (YDP) +3ckt 1.65 2009 6.32 Ki=0.48uM // 2zga.pdf (YDP) +3ebh 1.65 2009 6.32 Ki=478.2nM // 3ebh.pdf (BES) +3el7 2.80 2008 6.32 IC50=0.48uM // 3el7.pdf (PD3) +3m3r 2.20 2010 6.32 Kd=0.48uM // 3m3r.pdf (BCD) +3qup 1.90 2011 6.32 IC50=0.476uM // 3qup.pdf (LUN) +3w9k 1.80 2013 6.32 Kd=0.48uM // 3w9k.pdf (MYR) +4awq 1.60 2012 6.32 IC50=479nM // 4awo.pdf (592) +4mgc 2.15 2014 6.32 Kd=0.48uM // 4mg5.pdf (27M) +4qq5 2.20 2014 6.32 IC50=482nM // 4qq5.pdf (37O) +4qt2 1.44 2015 6.32 IC50=0.48uM // 4qt2.pdf (RAP) +6upj 2.34 1997 6.32 Ki=480nM // 6upj.pdf (NIU) +1c29 2.30 2000 6.33 IC50=472nM // 1c29.pdf (HE1) +1c8v 2.20 2000 6.33 IC50=472nM // 1c8v.pdf (HE1) +1ex8 1.85 2001 6.33 Kd=0.47uM // 1ex8.pdf (A4P) +1xhm 2.70 2005 6.33 IC50=0.47uM // 1xhm.pdf (15-mer) +1yys 2.75 2005 6.33 Ki=0.47uM // 1yys.pdf (SAZ) +2qbr 2.30 2008 6.33 Ki=0.47uM // 2qbp.pdf (910) +2y1w 2.10 2011 6.33 Kd=0.465uM // 2y1w.pdf (849) +3dxk 2.70 2009 6.33 Kd=470nM // 3dxk.pdf (N23) +3hv3 2.00 2009 6.33 IC50=470nM // 3hv3.pdf (R49) +3hxi 1.80 2009 6.33 Kd=0.47uM // 3hxg.pdf (GTG) +3nsh 2.20 2010 6.33 IC50=470nM // 3nsh.pdf (957) +3u8d 1.80 2012 6.33 IC50=0.47uM // 3u8d.pdf (U8D) +4i0z 1.80 2013 6.33 IC50=0.47uM // 4hzt.pdf (1BB) +4nbl 1.76 2014 6.33 Kd=0.47uM // 4n6g.pdf (2J6) +4nk3 1.90 2014 6.33 IC50=465nM // 4nk3.pdf (MK7) +4tn4 2.20 2015 6.33 IC50=470nM // 4tmr.pdf (33G) +4zg6 1.80 2015 6.33 IC50=0.472uM // 4zg6.pdf (4NY) +4zvi 2.20 2015 6.33 Kd=0.47uM // 4zvi.pdf (4S4) +5ab9 1.36 2015 6.33 Kd=470nM // 5ab9.pdf (92O) +1bdq 2.50 1998 6.34 Ki=0.46uM // 1bdq.pdf (IM1) +1i00 2.50 2001 6.34 Ki=0.46uM // 1i00.pdf (D16) +1w9v 2.00 2005 6.34 Kd=0.46uM // 1w9v.pdf (RAG) +1xq0 1.76 2005 6.34 Kd=454nM // 1xq0.pdf (4TR) +2byi 1.60 2005 6.34 IC50=0.461uM // 2byi.pdf (2DD) +3cj5 1.92 2008 6.34 Kd=0.46uM // 3ciz.pdf (SX6) +3iut 1.20 2010 6.34 Ki=0.46uM // 3iut.pdf (KB2) +3zk6 2.48 2013 6.34 Kd=0.46uM // 3zk6.pdf (H1I) +4hev 2.50 2013 6.34 Ki=0.46uM // 4hev.pdf (AXM) +4j3u 1.70 2014 6.34 Ki=0.46uM // 4j3u.pdf (SGD-GLC) +4jfw 2.10 2013 6.34 Ki=0.46uM // 4jfs.pdf (H58) +4lkm 2.00 2013 6.34 IC50=0.46uM // 4lkl.pdf (8-mer) +4pnr 1.71 2014 6.34 IC50=0.456uM // 4pml.pdf (G18) +4qrc 1.90 2014 6.34 IC50=452nM // 4qq5.pdf (0LI) +4z0k 1.41 2015 6.34 Ki=0.462uM // 4yzu.pdf (4LN) +5bms 2.90 2015 6.34 Ki=455nM // 4zy4.pdf (4T6) +1cbx 2.00 1994 6.35 Ki=0.45uM // 1cbx.pdf (BZS) +1gjb 1.90 2002 6.35 Ki=0.45uM // 1gjb.pdf (130) +1gjc 1.73 2002 6.35 Ki=0.45uM // 1gjc.pdf (130) +1mik 1.76 1996 6.35 IC50=450nM // 1mik.pdf (11-mer) +1o48 1.55 2004 6.35 IC50=450nM // 1o48.pdf (853) +1qwf NMR 1996 6.35 Kd=0.45uM // 1qwf.pdf (12-mer) +1yrs 2.50 2005 6.35 IC50=450nM // 1yrs.pdf (L47) +2f2c 2.80 2006 6.35 IC50=0.45uM // 2f2c.pdf (AP9) +2j7f 2.28 2006 6.35 Kd=445nM // 2j7f.pdf (GI3) +2p09 1.65 2007 6.35 Kd=450nM // 2p05.pdf (ATP) +2qpj 2.05 2007 6.35 IC50=0.45uM // 2qpj.pdf (I20) +3ckp 2.30 2008 6.35 Ki=0.449uM // 3ckp.pdf (012) +3ctt 2.10 2009 6.35 Ki=0.45uM // 2jjb.pdf (3CU) +3ed0 2.30 2009 6.35 Kd=0.45uM // 3ed0.pdf (EMO) +3eid 3.15 2008 6.35 IC50=0.45uM // 3eid.pdf (PO5) +3fr5 2.20 2009 6.35 IC50=0.45uM // 3fr2.pdf (I4A) +3fvh 1.58 2009 6.35 Kd=0.447uM // 3c5l.pdf (7-mer) +3hik 1.77 2009 6.35 Kd=0.445uM // 3hik.pdf (6-mer) +3rt8 2.43 2011 6.35 Ki=451nM // 3rt8.pdf (CWD) +4azf 2.55 2012 6.35 Kd=450nM // 4aze.pdf (3RA) +4eo4 2.87 2012 6.35 Ki=450nM // 4eo4.pdf (SSA) +4hl5 2.20 2012 6.35 IC50=0.45uM // 4hki.pdf (15W) +4i0f 1.80 2013 6.35 IC50=0.45uM // 4i0d.pdf (1BF) +4i67 2.33 2013 6.35 Kd=0.45uM // 4i67.pdf (4-mer) +4lq3 2.60 2014 6.35 IC50=0.45uM // 4lq3.pdf (20V) +4mk5 1.90 2013 6.35 IC50=0.45uM // 4ln7.pdf (28A) +4qvm 2.80 2015 6.35 IC50=0.446uM // 4qux.pdf (BO2) +4qw5 3.00 2015 6.35 IC50=0.449uM // 4qux.pdf (3BV) +4zpe 1.70 2015 6.35 IC50=0.45uM // 4zpe.pdf (4QA) +5a2k 1.70 2015 6.35 Kd=0.45uM // 5a2i.pdf (6-mer) +5ctc 2.70 2015 6.35 IC50=0.45uM // 5ctb.pdf (57K) +1c5q 1.43 2000 6.36 Ki=0.44uM // 1c5q.pdf (ESI) +1ela 2.00 1994 6.36 Ki=0.44uM // 1ela.pdf (4-mer) +1fta 2.30 1995 6.36 IC50=0.44uM // 1fta.pdf (AMP) +1o2o 1.63 2003 6.36 Ki=0.44uM // 1o2o.pdf (950) +1o49 1.70 2004 6.36 IC50=437nM // 1o49.pdf (493) +2iws 2.70 2006 6.36 Kd=0.44uM // 2cgf.pdf (NP4) +2owb 2.10 2007 6.36 IC50=0.44uM // 2ou7.pdf (626) +2y76 2.50 2011 6.36 Ki=440nM // 2y71.pdf (CB7) +3g90 2.40 2009 6.36 Ki=0.44uM // 3g90.pdf (J72) +3oku 1.45 2011 6.36 Ki=440nM // 3oku.pdf (VZ4) +3t6b 2.40 2012 6.36 Kd=0.44uM // 3t6b.pdf (5-mer) +3t6j 2.98 2012 6.36 Kd=0.44uM // 3t6j.pdf (5-mer) +3uwo 1.70 2012 6.36 IC50=0.44uM // 3uwk.pdf (0DJ) +3v2p 1.87 2013 6.36 Kd=0.44uM // 3v2n.pdf (STE) +3wsy 3.11 2015 6.36 Kd=441nM // 3wsy.pdf (15-mer) +4anv 2.13 2012 6.36 IC50=441nM // 4anu.pdf (751) +4iti 2.86 2013 6.36 IC50=439.5nM // 4ith.pdf (1HW) +4j0y 1.77 2013 6.36 IC50=0.435uM // 3zlq.pdf (1H6) +4j4v 2.30 2013 6.36 Kd=0.44uM // 4j4v.pdf (SVR) +4mg7 2.15 2014 6.36 Kd=0.44uM // 4mg5.pdf (27H) +4mk7 2.80 2013 6.36 IC50=435nM // 4mk7.pdf (28O) +4o36 1.22 2014 6.36 Kd=436nM // 4o36.pdf (15-mer) +4psq 2.40 2014 6.36 IC50=0.44uM // 4o9s.pdf (2WL) +6abp 1.67 1991 6.36 Kd=0.44uM // 6abp.pdf (ARA/ARB) +1g3f NMR 2001 6.37 Kd=0.43uM // 1g3f.pdf (9-mer) +1gx8 2.40 2002 6.37 Kd=0.43uM // 1gx8.pdf (RTL) +1hbv 2.30 1995 6.37 Ki=430nM // 1hbv.pdf (GAN) +1hms 1.40 1995 6.37 Kd=0.43uM // 1hms.pdf (OLA) +2q9n 2.20 2007 6.37 IC50=430nM // 2q9m.pdf (LK5) +2qpq 1.92 2007 6.37 Kd=0.43uM // 2qpq.pdf (CIT) +2w9h 1.48 2009 6.37 Kd=430nM // 2w9h.pdf (TOP) +2ym5 2.03 2012 6.37 IC50=0.43uM // 2ym3.pdf (YM5) +2zdk 1.67 2008 6.37 Kd=428nM // 2zdk.pdf (50U) +3i7g 1.95 2009 6.37 IC50=430nM // 3i7g.pdf (732) +3mpf 1.80 2010 6.37 IC50=0.43uM // 3mpe.pdf (N2D) +3o88 1.64 2010 6.37 Ki=430nM // 3o86.pdf (BSH) +3qlm 2.50 2011 6.37 Kd=0.431uM // 3qlm.pdf (PLM) +3ui2 3.18 2012 6.37 Kd=0.43uM // 3ui2.pdf (13-mer) +4e5h 2.16 2012 6.37 IC50=0.43uM // 4e5f.pdf (0N8) +4gw1 2.24 2013 6.37 Kd=430nM // 4gw1.pdf (12-mer) +4ks3 2.60 2013 6.37 Ki=430nM // 4ks1.pdf (1SL) +4mm4 2.89 2013 6.37 Kd=431nM // 4mm4.pdf (8PR) +4mpe 1.95 2014 6.37 Kd=426nM // 4mp2.pdf (PV8) +4r91 1.58 2014 6.37 Kd=430nM // 4r8y.pdf (3KT) +5tln 2.30 1982 6.37 Ki=0.43uM // 5tln.pdf (BAN) +1kdy 1.10 2001 6.38 Ki=415nM // 1kdy.pdf (AIPF) +1qja 2.00 1999 6.38 Kd=416nM // 1qja.pdf (8-mer) +1qjb 2.00 1999 6.38 Ki=416nM // 1qjb.pdf (8-mer) +1ukh 2.35 2004 6.38 Kd=0.42uM // 1ukh.pdf (11-mer) +1xm6 1.92 2004 6.38 IC50=0.42uM // 1xm6.pdf (5RM) +1xnx 2.90 2005 6.38 Ki=416nM // 1xnx.pdf (ATE) +2er0 3.00 1991 6.38 Ki=420nM // 2er0.pdf (8-mer) +2hkf 2.01 2007 6.38 Kd=0.42uM // 2hkf.pdf (9-mer) +2q2c 2.35 2008 6.38 Kd=0.42uM // 2pvu.pdf (HIS) +2wcg 2.30 2009 6.38 Ki=0.42uM // 2wcg.pdf (MT5) +2ybu 2.25 2011 6.38 Ki=0.42uM // 2ybt.pdf (CX9) +3hau 1.30 2011 6.38 Kd=0.42uM // 3fsm.pdf (2NC) +3l3a 2.36 2010 6.38 IC50=0.42uM // 3l38.pdf (625) +3oqk 2.90 2010 6.38 IC50=420nM // 3oot.pdf (S52) +4f3h 2.50 2012 6.38 Kd=0.42uM // 4f3h.pdf (C2E) +4nzn 1.75 2014 6.38 IC50=0.42uM // 4nzm.pdf (2OU) +4tki 2.15 2014 6.38 IC50=0.416uM // 4pml.pdf (33E) +4u6x 1.68 2014 6.38 IC50=414nM // 4u6x.pdf (15-mer) +4unn 2.50 2015 6.38 IC50=0.42uM // 4unn.pdf (QZZ) +1lol 1.90 2002 6.39 Ki=0.41uM // 1lol.pdf (XMP) +1o79 2.80 2003 6.39 IC50=406nM // 1o79.pdf (R23) +1ocn 1.31 2003 6.39 Ki=412nM // 1ocn.pdf (2-mer) +1xog 2.80 2005 6.39 IC50=410nM // 1xog.pdf (ABW) +3ess 1.19 2009 6.39 IC50=411nM // 3ess.pdf (18N) +3v7d 2.31 2012 6.39 Kd=0.41uM // 3v7d.pdf (19-mer) +3vyd 2.81 2012 6.39 IC50=406nM // 3vyd.pdf (VYD) +4i12 1.78 2013 6.39 IC50=0.406uM // 4i0d.pdf (1BC) +4q4p 1.54 2014 6.39 Kd=407.4nM // 4q4o.pdf (2YO) +4yoj 1.90 2015 6.39 IC50=0.41uM // 4yo9.pdf (RFM) +5akw 2.07 2015 6.39 IC50=410nM // 5aku.pdf (NKI) +10gs 2.20 1998 6.40 Ki=0.4uM // 10gs.pdf (3-mer) +1a07 2.20 1998 6.40 Kd=0.4uM // 1a07.pdf (4-mer) +1a1b 2.20 1998 6.40 Kd=0.4uM // 1a1b.pdf (4-mer) +1a1c 2.40 1998 6.40 Kd=0.4uM // 1a1c.pdf (4-mer) +1c3r 2.00 1999 6.40 IC50=0.4uM // 1c3r.pdf (TSN) +1fq4 2.70 2000 6.40 Ki=398.0nM // 1fq4.pdf (4-mer) +1g7v 2.40 2001 6.40 Kd=0.4uM // 1g7v.pdf (PAI) +1i7c 2.40 2001 6.40 IC50=0.4uM // 1i7c.pdf (MGB) +1i7z 2.30 2001 6.40 Kd=0.4uM // 1i7z.pdf (COC) +1igb 2.30 1996 6.40 Ki=0.4uM // 1igb.pdf (IPO) +1jrs 1.80 1996 6.40 Ki=0.4uM // 1jrs.pdf (4-mer) +1nzv 2.10 2003 6.40 Kd=0.40uM // 1nzv.pdf (8-mer) +1rth 2.20 1996 6.40 IC50=0.4uM // 1rth.pdf (U05) +1t2v 3.30 2004 6.40 Kd=400nM // 1t2v.pdf (16-mer) +1upk 1.85 2004 6.40 Kd=400nM // 1upk.pdf (12-mer) +1usk 2.00 2003 6.40 Kd=0.40uM // 1usk.pdf (LEU) +1yvm 1.60 2005 6.40 Ki=0.4uM // 1yvm.pdf (TMG) +1z2b 4.10 2005 6.40 Kd=0.4uM // 1z2b.pdf (VLB) +2a4l 2.40 2006 6.40 IC50=0.4uM // 2a4l.pdf (RRC) +2ai7 2.00 2005 6.40 IC50=0.4uM // 2ai7.pdf (SB7) +2c1b 2.00 2005 6.40 IC50=0.40uM // 2c1b.pdf (CQP) +2cmo 2.65 2006 6.40 Ki=394nM // 2cmo.pdf (M1L) +2g9q 2.50 2007 6.40 Ki=0.4uM // 2g9q.pdf (1AB) +2jbk 2.99 2006 6.40 Ki=0.4uM // 2jbj.pdf (QUS) +2nno 1.01 2007 6.40 Kd=0.4uM // 2nmx.pdf (M28) +2o2u 2.45 2007 6.40 Ki=0.4uM // 2o0u.pdf (738) +2qqs 2.82 2007 6.40 Kd=0.40uM // 2qqs.pdf (10-mer) +2waj 2.40 2009 6.40 IC50=0.398uM // 2waj.pdf (SNB) +2y8c 2.10 2012 6.40 Ki=0.4uM // 2y8c.pdf (DUQ) +2zaz 1.80 2008 6.40 Ki=0.4uM // 2zaz.pdf (GK1) +2zdl 1.80 2008 6.40 Kd=402nM // 2zdk.pdf (45U) +3arq 1.50 2011 6.40 Kd=0.4uM // 3arp.pdf (DM5) +3dz4 1.84 2009 6.40 IC50=400nM // 3dz2.pdf (C8M) +3jq9 2.30 2009 6.40 Ki=0.4uM // 3bmc.pdf (AX1) +3k1j 2.00 2010 6.40 Kd=0.4uM // 3k1j.pdf (ADP) +3kmc 1.80 2009 6.40 Ki=400nM // 3kmc.pdf (403) +3ll8 2.00 2011 6.40 Kd=0.4uM // 3ll8.pdf (11-mer) +3lw0 1.79 2010 6.40 IC50=0.4uM // 3lw0.pdf (CCX) +3o3j 3.00 2011 6.40 Ki=400nM // 3o3j.pdf (BB4) +3pn3 1.30 2011 6.40 Ki=400nM // 3pn3.pdf (PN3) +3rsb 2.80 2011 6.40 Kd=0.4uM // 3rsb.pdf (GTP) +3s72 1.60 2011 6.40 Kd=400nM // 3s71.pdf (EVE) +3sfi 2.31 2011 6.40 IC50=0.4uM // 3sdg.pdf (3SF) +3szm 2.63 2011 6.40 Kd=0.4uM // 3szm.pdf (10-mer) +3tf6 2.35 2011 6.40 Kd=0.40uM // 3tf6.pdf (DBH) +3zll 2.00 2013 6.40 Kd=0.395uM // 4arw.pdf (4WF) +3zs1 2.60 2011 6.40 IC50=0.4uM // 3zs0.pdf (PVW) +4afj 1.98 2012 6.40 IC50=398nM // 4afj.pdf (SJJ) +4c7t 2.05 2014 6.40 IC50=0.4uM // 4c7t.pdf (5RI) +4cff 3.92 2013 6.40 Kd=0.40uM // 4cfe.pdf (C1V) +4cga 1.74 2014 6.40 Kd=0.4uM // 4cg8.pdf (QLW) +4dpf 1.80 2012 6.40 IC50=400nM // 4dpf.pdf (0LG) +4e26 2.55 2012 6.40 IC50=0.4uM // 4e26.pdf (734) +4eu0 1.70 2012 6.40 Kd=0.4uM // 4etz.pdf (C2E) +4ff8 2.40 2013 6.40 IC50=0.40uM // 4feq.pdf (14S) +4hcv 1.48 2012 6.40 IC50=0.40uM // 4hct.pdf (13J) +4je7 2.10 2014 6.40 Kd=395nM // 4je7.pdf (BB2) +4jj7 1.18 2013 6.40 IC50=0.4uM // 4jj7.pdf (6-mer) +4m3b 2.00 2014 6.40 IC50=0.40uM // 4m3b.pdf (2B2) +4mbc 1.75 2013 6.40 IC50=400nM // 4mb9.pdf (28G) +4mss 1.80 2013 6.40 Ki=0.4uM // 4mss.pdf (2CZ) +4o3u 3.04 2014 6.40 Kd=0.4uM // 4o3t.pdf (15-mer) +4p00 3.20 2014 6.40 Kd=0.4uM // 4p00.pdf (C2E) +4p02 2.65 2014 6.40 Kd=0.4uM // 4p00.pdf (C2E) +4pax 2.80 1998 6.40 IC50=0.4uM // 4pax.pdf (NU1) +4pmp 1.80 2014 6.40 Kd~400nM // 4pmm.pdf (31W) +4qnu 2.60 2014 6.40 Kd=0.40uM // 4qnu.pdf (GEK) +4qtc 1.40 2014 6.40 IC50=398nM // 4qta.pdf (38Z) +4r1y 2.00 2015 6.40 IC50=400nM // 4r1v.pdf (3EH) +4rse 2.39 2015 6.40 IC50=396nM // 4rsc.pdf (A6V) +4u79 2.23 2014 6.40 IC50=0.40uM // 4u6r.pdf (3EL) +4whl 2.71 2014 6.40 IC50=0.40uM // 4rcp.pdf (5-mer) +4x1r 2.10 2015 6.40 Kd=0.4uM // 4x1n.pdf (10-mer) +4xbd 1.45 2015 6.40 IC50=0.4uM // 4xbb.pdf (M40) +4xy8 1.70 2015 6.40 Kd=397nM // 4xy8.pdf (43U) +4yv9 1.95 2015 6.40 IC50=0.4uM // 4yv9.pdf (11-mer) +4zxy 2.06 2015 6.40 Ki=400nM // 4zxx.pdf (4T1) +5c5h 2.40 2015 6.40 Kd=394nM // 5c5h.pdf (4YB) +5e0l 1.31 2015 6.40 Kd=0.4uM // 5e0l.pdf (14-mer) +1i80 2.00 2001 6.41 Kd=0.39uM // 1i80.pdf (9HX) +1pye 2.00 2004 6.41 Ki=386nM // 1pye.pdf (PM1) +1syh 1.80 2005 6.41 Ki=393nM // 1syh.pdf (CPW) +1xor 1.54 2004 6.41 IC50=0.39uM // 1xor.pdf (ZAR) +2cgf 2.20 2006 6.41 Kd=0.39uM // 2cgf.pdf (P2N) +2oj9 2.00 2007 6.41 IC50=0.39uM // 2oj9.pdf (BMI) +2qki 2.40 2007 6.41 Kd=0.39uM // 2qki.pdf (13-mer) +2qnp 1.41 2008 6.41 Ki=0.39uM // 2pqz.pdf (QN2) +2wmw 2.43 2009 6.41 IC50=0.39uM // 2wmq.pdf (ZYW) +2xxn 1.60 2011 6.41 Kd=0.39uM // 2xxn.pdf (15-mer) +2xxw 2.30 2011 6.41 Ki=390nM // 2xxw.pdf (GLU) +2xxx 2.10 2011 6.41 Ki=390nM // 2xxx.pdf (GLU) +2zdm 1.93 2008 6.41 Kd=386nM // 2zdk.pdf (46U) +3k5x 1.40 2010 6.41 Ki=390nM // 3itc.pdf (P8D) +3mxy 2.30 2011 6.41 Kd=384.8nM // 3mxc.pdf (9-mer) +3r17 1.70 2011 6.41 Ki=390nM // 3r16.pdf (5UM) +4b5b 2.06 2012 6.41 IC50=0.387uM // 4arw.pdf (BBE) +4j0r 1.72 2013 6.41 IC50=0.386uM // 4j0r.pdf (1H2) +4jq7 2.73 2013 6.41 IC50=393nM // 4jq7.pdf (KJQ) +4o1b 1.65 2014 6.41 IC50=0.385uM // 4o13.pdf (DGB) +4o2f 1.90 2014 6.41 IC50=387nM // 4o2c.pdf (8-mer) +4zuo 1.33 2015 6.41 IC50=0.39uM // 4zum.pdf (XS6) +5cvd 1.30 2015 6.41 Kd=0.39uM // 5cvd.pdf (9-mer) +1o5a 1.68 2004 6.42 Ki=0.38uM // 1o5a.pdf (696) +1r17 1.86 2003 6.42 Kd=379nM // 1r17.pdf (16-mer) +1thl 1.70 1994 6.42 Ki=0.38uM // 1thl.pdf (3-mer) +1tl1 2.90 2004 6.42 IC50=0.38uM // 1tl1.pdf (H18) +1w0y 2.50 2005 6.42 Ki=0.38uM // 1w0y.pdf (771) +2fw3 2.50 2007 6.42 IC50=0.38uM // 2fw3.pdf (BUI) +2j78 1.65 2006 6.42 Kd=384nM // 2j78.pdf (GOX) +2jle 2.90 2009 6.42 IC50=384nM // 2jle.pdf (I15) +2y36 2.70 2011 6.42 Kd=0.38uM // 2xzq.pdf (12-mer) +3d2e 2.35 2008 6.42 Kd=0.38uM // 3d2e.pdf (ATP) +3is9 2.55 2010 6.42 IC50=0.38uM // 3irx.pdf (AC7) +3rkb 2.00 2012 6.42 IC50=0.38uM // 3qqk.pdf (12Z) +4i5p 1.74 2013 6.42 IC50=0.377uM // 4i5m.pdf (1D1) +4itj 1.80 2013 6.42 IC50=377.2nM // 4ith.pdf (1HX) +4j0s 1.84 2013 6.42 IC50=0.382uM // 4j0r.pdf (1H3) +4m5o 2.00 2013 6.42 IC50=0.38uM // 4ln7.pdf (X48) +4ufh 2.16 2015 6.42 Ki=380nM // 4ufh.pdf (GIF) +4wnk 2.42 2015 6.42 IC50=0.38uM // 4wnk.pdf (453) +4x1n 1.80 2015 6.42 Kd=0.38uM // 4x1n.pdf (10-mer) +4zyc 1.95 2015 6.42 IC50=0.38uM // 4zyc.pdf (4SS) +1fh9 1.72 2000 6.43 Ki=0.37uM // 1fh9.pdf (XYS-LOX) +1n7j 2.70 2003 6.43 Ki=0.37uM // 1n7j.pdf (IDI) +1nax 2.70 2003 6.43 Ki=0.37uM // 1nax.pdf (IH5) +1t46 1.60 2004 6.43 IC50=0.37uM // 1t46.pdf (STI) +2b07 2.10 2005 6.43 Ki=0.37uM // 2b07.pdf (598) +2bzz 0.98 2006 6.43 Ki=0.37uM // 2bzz.pdf (AP5) +2cia 1.45 2006 6.43 Kd=370nM // 2ci9.pdf (11-mer) +2fqo 1.87 2006 6.43 Ki=0.37uM // 2fqo.pdf (HYI) +2ivu 2.50 2006 6.43 Ki=375nM // 2ivu.pdf (ZD6) +2q94 1.63 2008 6.43 IC50=0.37uM // 2q92.pdf (A04) +2xch 2.00 2010 6.43 IC50=374nM // 2xch.pdf (CKG) +3ask 2.90 2012 6.43 Kd=0.37uM // 3ask.pdf (13-mer) +3q4c 3.20 2011 6.43 IC50=370nM // 3q4c.pdf (RSW) +3v3l 1.65 2012 6.43 Kd=0.37uM // 3v3l.pdf (V3L) +4cik 1.78 2014 6.43 IC50=0.37uM // 4cik.pdf (XO3) +4d3h 2.00 2014 6.43 Kd=0.37uM // 4d3h.pdf (2BA) +4deb 3.05 2012 6.43 IC50=371nM // 3up7.pdf (NHJ) +4ge1 2.15 2013 6.43 Kd=370nM // 4ge1.pdf (TSS) +4m8t 3.00 2014 6.43 IC50=0.37uM // 4lv0.pdf (RMM) +4nh9 2.77 2014 6.43 Ki=375nM // 4nh7.pdf (2LC) +4q4r 1.45 2014 6.43 Kd=369.2nM // 4q4o.pdf (SQO) +4wsk 1.92 2014 6.43 IC50=371.6nM // 4wsk.pdf (3U2) +4z2j 2.60 2015 6.43 IC50=0.374uM // 4z2g.pdf (M6G) +1j4q NMR 2001 6.44 Kd=0.36uM // 1j4q.pdf (13-mer) +1jqe 1.91 2002 6.44 Ki=0.36uM // 1jqe.pdf (QUN) +1qti 2.50 1999 6.44 IC50=0.36uM // 1qti.pdf (GNT) +1svh 2.30 2005 6.44 IC50=360nM // 1svh.pdf (I08) +2jh5 2.50 2007 6.44 Ki=367nM // 2jh5.pdf (895) +2m0u NMR 2013 6.44 Kd=365nM // 2m0u.pdf (5-mer) +2pvm 2.00 2008 6.44 Ki=0.36uM // 2pvh.pdf (P29) +2vqj 2.10 2008 6.44 IC50=367nM // 2vqj.pdf (TFG) +2xnp 1.98 2011 6.44 IC50=0.36uM // 2xnm.pdf (WCX) +2y59 2.50 2011 6.44 Ki=0.36uM // 2y4a.pdf (ZA3) +3d7m 2.90 2009 6.44 Kd=0.36uM // 3d7m.pdf (GDP) +3ffu 2.80 2009 6.44 Kd=0.36uM // 3ef5.pdf (GTP) +3pfp 2.35 2011 6.44 Ki=360nM // 3pfp.pdf (035-036) +3s9y 1.70 2012 6.44 Ki=0.36uM // 3s9y.pdf (FNU) +3wyj 2.10 2015 6.44 IC50=0.36uM // 3wyj.pdf (H78) +3zmq 3.30 2014 6.44 IC50=0.36uM // 3zmp.pdf (10-mer) +4da5 2.40 2013 6.44 Ki=0.36uM // 4da5.pdf (0H7) +4ea1 2.46 2012 6.44 Ki=0.36uM // 4e9u.pdf (3RX) +4ea2 2.05 2012 6.44 Ki=0.36uM // 4e9u.pdf (RWZ) +4fmu 2.10 2012 6.44 Kd=360nM // 4fmu.pdf (0UM) +4jfk 1.15 2013 6.44 Kd=0.36uM // 4jfi.pdf (JFK) +4jfx 1.95 2013 6.44 Kd=360nM // 4jfx.pdf (12-mer) +4jg6 2.60 2013 6.44 IC50=0.36uM // 4jg6.pdf (1LB) +4l2k 2.10 2013 6.44 IC50=360nM // 4bs4.pdf (1V8) +4os6 1.75 2014 6.44 Ki=0.36uM // 4os1.pdf (14-mer) +4oya 2.03 2014 6.44 IC50=0.36uM // 4oya.pdf (1VE) +4pde 2.80 2015 6.44 Kd~364nM // 4pde.pdf (GDP) +4q3u 2.50 2014 6.44 Kd=0.36uM // 4q3q.pdf (NNH) +4qaa 2.70 2014 6.44 Kd=0.36uM // 4qaa.pdf (KK1) +4tjy 1.90 2014 6.44 IC50=0.367uM // 4pml.pdf (3GN) +4wz4 1.05 2015 6.44 IC50=0.36uM // 4wz4.pdf (3VU) +5al2 1.90 2015 6.44 IC50=360nM // 5aku.pdf (O53) +3d32 1.30 2008 6.45 Kd=354nM // 3d32.pdf (12-mer) +3qw5 1.60 2012 6.45 Ki=358nM // 3qw5.pdf (5-mer) +4kwo 1.32 2014 6.45 Ki=353nM // 4kwo.pdf (1UD) +1gt3 1.80 2003 6.46 Kd=0.35uM // 1gt3.pdf (DHM) +1m2r 1.70 2003 6.46 Ki=0.35uM // 1m2r.pdf (MNY) +1q4w 1.93 2004 6.46 Ki=0.35uM // 1q4w.pdf (DQU) +1r5y 1.20 2004 6.46 Ki=0.35uM // 1r5y.pdf (DQU) +1ro6 2.00 2004 6.46 Ki=350nM // 1ro6.pdf (ROL) +1w2k 3.00 2005 6.46 Ki=0.35uM // 1w2k.pdf (380) +1wbn 2.40 2005 6.46 IC50=0.35uM // 1wbn.pdf (L09) +2c6m 1.90 2005 6.46 IC50=0.35uM // 2c6m.pdf (DT5) +2ohv 2.50 2007 6.46 IC50=0.35uM // 2ohv.pdf (NHL) +2vwu 2.00 2008 6.46 IC50=0.35uM // 2vwu.pdf (7X1) +2xd9 1.95 2010 6.46 Ki=0.35uM // 2xd9.pdf (XD9) +2xdx 2.42 2010 6.46 Kd=0.35uM // 2xdk.pdf (WOE) +2y4m 2.70 2011 6.46 Kd=0.345uM // 2y4j.pdf (GDX) +3anr 2.60 2010 6.46 IC50=0.35uM // 3anq.pdf (HRM) +3i6m 2.26 2010 6.46 IC50=0.35uM // 3i6m.pdf (G3X) +3kdu 2.07 2010 6.46 IC50=347nM // 3kdt.pdf (NKS) +3o8p 2.10 2010 6.46 Kd=350nM // 3o8p.pdf (BMU) +3pd8 2.48 2010 6.46 Ki=348nM // 3pd8.pdf (HA7) +3tnh 3.20 2012 6.46 IC50=0.35uM // 3tnh.pdf (F18) +3zy2 1.54 2011 6.46 Kd=0.35uM // 3zy2.pdf (GDP) +4dgn 1.75 2012 6.46 IC50=0.35uM // 4dgm.pdf (LU2) +4hyb 1.70 2013 6.46 Kd=0.35uM // 4ezo.pdf (11-mer) +4m0y 1.70 2014 6.46 Kd=0.35uM // 4m0y.pdf (M0Y) +4n07 1.87 2013 6.46 Kd=0.35uM // 4n07.pdf (2J9) +4w4y 2.30 2015 6.46 IC50=344.8nM // 4w4v.pdf (3HQ) +4ymh 1.88 2015 6.46 Kd=0.35uM // 4ymg.pdf (SAH) +5ap4 2.85 2015 6.46 IC50=350nM // 5ap0.pdf (O38) +7abp 1.67 1991 6.46 Kd=0.35uM // 7abp.pdf (FCA/FCB) +1aqj 2.60 1997 6.47 Kd=0.34uM // 1aqj.pdf (SFG) +1bxl NMR 1997 6.47 Kd=0.34uM // 1bxl.pdf (16-mer) +1j01 2.00 2002 6.47 Ki=0.34uM // 1j01.pdf (XIL) +1o9k 2.60 2003 6.47 Kd=0.34uM // 1o9k.pdf (18-mer) +1wbt 2.00 2005 6.47 IC50=0.34uM // 1wbt.pdf (WBT) +2o64 2.44 2007 6.47 IC50=0.34uM // 2o3p.pdf (MYU) +2xu4 1.12 2011 6.47 IC50=0.34uM // 2xu1.pdf (DJT) +3cm2 2.50 2008 6.47 Ki=340nM // 3clx.pdf (X23) +3gcq 2.00 2009 6.47 Kd=342nM // 3gcp.pdf (1BU) +3s78 1.98 2011 6.47 Kd=340nM // 3s71.pdf (EVJ) +3tfp 2.00 2012 6.47 Ki=0.34uM // 3tfn.pdf (03L) +3zh8 2.74 2013 6.47 Kd=0.341uM // 3zh8.pdf (C58) +4aft 3.20 2012 6.47 Kd=342nM // 4afo.pdf (QMR) +4fea 3.79 2012 6.47 Ki=0.34uM // 4fea.pdf (0TE) +4ju4 2.40 2013 6.47 IC50=0.34uM // 4ju3.pdf (1O3) +4jzb 1.90 2014 6.47 Kd=342.5nM // 4jzb.pdf (P2H) +4mhy 1.38 2014 6.47 Ki=0.342uM // 4mhy.pdf (PBD) +4psx 2.51 2014 6.47 Kd=0.34uM // 4psw.pdf (15-mer) +4rd3 1.69 2015 6.47 Kd=0.34uM // 4rcy.pdf (GDP) +4uv8 2.80 2014 6.47 IC50=0.335uM // 4uv8.pdf (D69) +4zhl 2.06 2015 6.47 Kd=0.34uM // 4zhl.pdf (10-mer) +4zji 1.99 2015 6.47 Kd=340nM // 4zji.pdf (4OQ) +5ai1 2.10 2015 6.47 Kd=0.34uM // 5ai1.pdf (EQU) +5c11 2.80 2015 6.47 Kd=0.34uM // 5c11.pdf (10-mer) +1c50 2.30 1999 6.48 IC50=334nM // 1c50.pdf (CHI) +1f4g 1.75 2000 6.48 Ki=330nM // 1f4g.pdf (TP4) +1gpn 2.35 2002 6.48 Ki=0.334uM // 1gpn.pdf (HUB) +1q9m 2.30 2003 6.48 IC50=0.33uM // 1q9m.pdf (ROL) +1rpj 1.80 1999 6.48 Kd=0.33uM // 1rpj.pdf (ALL) +2f89 2.60 2006 6.48 Ki=331nM // 2f89.pdf (210) +2hz0 2.10 2007 6.48 IC50=330nM // 2hyy.pdf (GIN) +2nqg 2.04 2007 6.48 IC50=333nM // 2nqg.pdf (NQG) +2oz5 2.00 2007 6.48 Ki=0.33uM // 2oz5.pdf (7XY) +2q2n 1.80 2008 6.48 Kd=0.33uM // 2q2n.pdf (H01) +2w6p 1.85 2009 6.48 IC50=0.333uM // 2w6m.pdf (OA4) +2w71 1.99 2009 6.48 IC50=0.334uM // 2w6m.pdf (L23) +2wnj 1.80 2009 6.48 Kd=330nM // 2wn9.pdf (ZY7) +2x24 2.40 2011 6.48 IC50=0.33uM // 2x24.pdf (X24) +2y5l 2.20 2011 6.48 IC50=0.33uM // 2y5k.pdf (RO8) +3cph 2.90 2008 6.48 Kd=0.33uM // 3cph.pdf (GDI) +3g3r 2.00 2009 6.48 Kd=0.33uM // 3g3r.pdf (ANP) +3gsm 2.40 2009 6.48 Ki=0.33uM // 2wca.pdf (VPU) +3ieo 2.00 2010 6.48 Ki=331nM // 3ieo.pdf (AMJ) +3nc9 2.40 2010 6.48 IC50=330nM // 3nbv.pdf (TR3) +3ogx 2.80 2010 6.48 Kd=0.33uM // 3ogx.pdf (H1S) +3p3u 1.50 2011 6.48 IC50=0.3291uM // 3p3r.pdf (3M4) +4e67 2.10 2012 6.48 Kd=330nM // 4e67.pdf (8-mer) +4kon 2.60 2013 6.48 Kd=0.33uM // 4kol.pdf (SIA-GAL) +4mg8 1.85 2014 6.48 Kd=0.33uM // 4mg5.pdf (27J) +4n7e 2.70 2014 6.48 IC50=330nM // 4n7e.pdf (2JQ) +4nat 1.72 2014 6.48 IC50=330nM // 4nah.pdf (2W5) +4pvv 2.50 2014 6.48 Kd=0.33uM // 4o1g.pdf (HO4) +4q0a 1.90 2014 6.48 Kd=0.33uM // 4q0a.pdf (4OA) +4q3t 2.14 2014 6.48 Kd=0.33uM // 4q3q.pdf (HAR) +4yoi 1.82 2015 6.48 IC50=0.33uM // 4yo9.pdf (4F4) +1dl7 2.35 2000 6.49 Kd=0.32uM // 1dl7.pdf (NCH) +1fsw 1.90 2001 6.49 Ki=0.32uM // 1fsw.pdf (CTB) +1ru2 1.48 2004 6.49 Kd=0.32uM // 1ru2.pdf (APC) +1s4d 2.70 2004 6.49 Ki=0.32uM // 1s4d.pdf (SAH) +1x11 2.50 1998 6.49 Kd=0.32uM // 1x11.pdf (14-mer) +2h02 2.30 2006 6.49 IC50=0.32uM // 2h02.pdf (2UN) +2qf6 3.10 2008 6.49 Ki=0.32uM // 2qf6.pdf (A56) +2ygu 2.60 2011 6.49 Kd=0.322uM // 2ygu.pdf (HP6) +3ara 1.70 2010 6.49 IC50=0.32uM // 3ara.pdf (MKH) +3bft 2.27 2008 6.49 Ki=323nM // 3bft.pdf (S2P) +3bum 2.00 2008 6.49 Kd=0.32uM // 3bum.pdf (13-mer) +3h0j 2.80 2010 6.49 IC50=325nM // 3h0j.pdf (B36) +3mho 1.15 2010 6.49 Kd=0.32uM // 3mho.pdf (J43) +3mj5 2.63 2010 6.49 IC50=0.32uM // 3mj5.pdf (GRM) +3muf 2.30 2011 6.49 Kd=0.32uM // 3muf.pdf (S3P) +3nw3 2.50 2010 6.49 Kd=0.32uM // 3ng4.pdf (MU2) +3qar 2.65 2011 6.49 IC50=0.32uM // 3qaq.pdf (QAR) +3qel 2.60 2011 6.49 Kd=320nM // 3qel.pdf (QEL) +3s0b 1.22 2011 6.49 Kd=0.32uM // 3s0b.pdf (FNA) +3u6a 2.20 2011 6.49 IC50=0.324uM // 3u6a.pdf (18P) +3u8h 2.30 2012 6.49 IC50=0.32uM // 3u8d.pdf (BHP) +3wut 2.30 2015 6.49 Kd=323nM // 3wut.pdf (14-mer) +4brx 2.05 2013 6.49 IC50=0.32uM // 4brx.pdf (KGW) +4d8s 2.40 2013 6.49 IC50=0.32uM // 4d8s.pdf (0HX) +4eoy 2.22 2013 6.49 Kd=326nM // 4eoy.pdf (8-mer) +4gv8 2.10 2013 6.49 Kd=0.32uM // 4gv8.pdf (DUP) +4hw3 2.40 2013 6.49 Ki=0.32uM // 4hw2.pdf (19G) +4mwb 2.31 2014 6.49 IC50=324nM // 4mvw.pdf (2EK) +4v11 1.95 2015 6.49 Kd=324nM // 4v11.pdf (10-mer) +4yee 2.00 2015 6.49 Kd=0.32uM // 4yee.pdf (4CQ) +4z68 1.86 2015 6.49 Kd=0.32uM // 4z68.pdf (12-mer) +5ar7 2.71 2015 6.49 IC50=320nM // 5ar3.pdf (SR8) +1xa5 2.12 2004 6.50 Kd=316nM // 1xa5.pdf (KAR) +2g72 2.00 2007 6.50 Ki=315nM // 2g70.pdf (F21) +2gj4 1.60 2007 6.50 IC50=319nM // 2gj4.pdf (2TH) +2weg 1.10 2009 6.50 Kd=314nM // 2weg.pdf (FBV) +3bwj 2.30 2009 6.50 Kd=0.319uM // 3bwj.pdf (ARX) +3qcs 2.49 2011 6.50 IC50=0.316uM // 3qcq.pdf (3Q1) +4ith 2.25 2013 6.50 IC50=316.9nM // 4ith.pdf (RCM) +4kzu 2.10 2013 6.50 Ki=313nM // 4bs4.pdf (A73) +4mme 2.50 2013 6.50 Kd=318nM // 4mm4.pdf (29Q) +4mw4 2.50 2014 6.50 IC50=316nM // 4mvw.pdf (2EB) +4oc0 1.85 2014 6.50 Ki=318nM // 4oc0.pdf (2R7) +4qws 3.00 2015 6.50 IC50=0.316uM // 4qux.pdf (3BV) +1h3c 2.90 2003 6.51 IC50=306nM // 1h3c.pdf (R79) +1vwf 1.92 1998 6.51 Kd=310nM // 1vwf.pdf (10-mer) +2jdh 1.10 2007 6.51 Kd=0.31uM // 2jdh.pdf (3-mer) +2jkt 3.40 2008 6.51 Kd=0.31uM // 2jkr.pdf (11-mer) +2usn 2.20 1998 6.51 Ki=0.31uM // 2usn.pdf (IN8) +2wtc 3.00 2009 6.51 IC50=0.31uM // 2wtc.pdf (VGM) +2xjj 1.90 2010 6.51 Kd=0.31uM // 2xab.pdf (L81) +2y56 3.59 2011 6.51 Kd=0.31uM // 2y54.pdf (V11) +3cj4 2.07 2008 6.51 Kd=0.31uM // 3ciz.pdf (SX5) +3gds 2.85 2009 6.51 Kd=0.31uM // 3gco.pdf (10-mer) +3hf8 1.85 2010 6.51 Ki=0.31uM // 3hf8.pdf (ML0) +3hv4 2.60 2009 6.51 IC50=310nM // 3hv3.pdf (L51) +3k5u 2.35 2010 6.51 IC50=309nM // 3k5u.pdf (PFQ) +3r93 2.06 2011 6.51 Kd=0.31uM // 3r93.pdf (15-mer) +3wmc 2.10 2014 6.51 Ki=0.31uM // 3wmb.pdf (NF6) +4bo9 2.90 2013 6.51 IC50=0.31uM // 4bnt.pdf (3X3) +4e3o 1.60 2012 6.51 Ki=310nM // 4e3i.pdf (0NG) +4fut 2.00 2012 6.51 Kd=0.31uM // 4fut.pdf (ATP) +4hlg 2.00 2012 6.51 IC50=0.31uM // 4hki.pdf (20B) +4nka 2.19 2013 6.51 Kd=311.4nM // 4nka.pdf (2K7) +4zbi 2.50 2015 6.51 Ki=0.31uM // 4zbf.pdf (4M6) +1alw 2.03 1998 6.52 Ki=0.3uM // 1alw.pdf (ISA) +1ct8 2.20 1999 6.52 Kd=0.3uM // 1ct8.pdf (TAA) +1esz 2.00 2002 6.52 Kd=0.3uM // 1esz.pdf (CPO) +1g74 1.70 2003 6.52 Kd=0.30uM // 1g74.pdf (OLA) +1gt4 2.10 2003 6.52 Kd=0.3uM // 1gt4.pdf (UNA) +1h28 2.80 2003 6.52 Kd=0.3uM // 1h25.pdf (11-mer) +1j80 2.10 2001 6.52 Kd=0.3uM // 1j7z.pdf (16-mer) +1k3q NMR 2001 6.52 Kd=0.3uM // 1k3n.pdf (13-mer) +1k9s 2.00 2001 6.52 Ki=0.30uM // 1k9s.pdf (FM2) +1m21 1.80 2002 6.52 Ki<0.3uM // 1m21.pdf (CHY) +1mqh 1.80 2003 6.52 IC50=0.30uM // 1mqh.pdf (BWD) +1qy1 1.70 2004 6.52 Kd=0.3uM // 1qy1.pdf (PRZ) +1rsd 2.50 2004 6.52 IC50=0.30uM // 1rsd.pdf (PSB) +1w1d 1.50 2004 6.52 Ki=0.30uM // 1w1d.pdf (4IP) +1zhy 1.60 2005 6.52 Kd=300nM // 1zhy.pdf (CLR) +2f9b 2.54 2006 6.52 Ki=0.3uM // 2f9b.pdf (N1H) +2fx8 2.20 2006 6.52 Kd=302nM // 2fx7.pdf (12-mer) +2gz7 1.86 2006 6.52 IC50=0.3uM // 2gz7.pdf (D3F) +2h4g 2.50 2006 6.52 Ki=0.3uM // 2h4g.pdf (694) +2ima 1.94 2007 6.52 Ki=300nM // 2ilp.pdf (GB4) +2jql NMR 2008 6.52 Kd=0.3uM // 2jqi.pdf (10-mer) +2nn7 1.85 2007 6.52 Kd=0.3uM // 2nmx.pdf (M29) +2nt7 2.10 2007 6.52 Ki=0.30uM // 2nt7.pdf (902) +2ntf 3.18 2007 6.52 Kd=300nM // 2ntf.pdf (OHM) +2o4h 2.70 2007 6.52 Ki=300nM // 2o4h.pdf (AS9) +2off 2.20 2007 6.52 IC50=0.3uM // 2off.pdf (OFF) +2oxy 1.81 2007 6.52 Ki=0.30uM // 2oxd.pdf (K17) +2pfy 1.95 2007 6.52 Kd=0.3uM // 2pfy.pdf (PCA) +2rc8 1.45 2008 6.52 IC50=0.3uM // 2rc8.pdf (DSN) +2v3e 2.00 2007 6.52 Ki=0.3uM // 2v3d.pdf (NND) +2vev 1.80 2007 6.52 IC50=300nM // 2veu.pdf (IZ2) +2w0p 1.90 2008 6.52 Kd=0.3uM // 2w0p.pdf (15-mer) +2w73 1.45 2009 6.52 Kd=0.3uM // 2w73.pdf (17-mer) +2x2k 2.60 2010 6.52 IC50=0.30uM // 2x2k.pdf (X2K) +2zft 1.76 2009 6.52 Kd=300nM // 2zdk.pdf (10U) +3bva 1.05 2008 6.52 Kd=0.30uM // 3bva.pdf (2NG) +3c10 2.00 2008 6.52 IC50=0.3uM // 3c0z.pdf (TSN) +3dx3 1.42 2009 6.52 Ki=300nM // 3dx0.pdf (YTB) +3g2v 2.10 2009 6.52 Kd=0.3uM // 3g2v.pdf (13-mer) +3hio 2.00 2009 6.52 Ki=300nM // 3hio.pdf (C2X) +3hjo 1.95 2009 6.52 Kd=0.3uM // 3hjo.pdf (EAA) +3hzv 1.90 2010 6.52 Kd=0.3uM // 3hzk.pdf (KDA&KDO) +3ljj 1.55 2010 6.52 Kd=300nM // 2zdk.pdf (10U) +3o9p 2.07 2011 6.52 Kd=0.3uM // 3o9p.pdf (MHI) +3p4q 3.35 2010 6.52 Ki=0.3uM // 3p4p.pdf (OAA) +3qkk 2.30 2011 6.52 IC50=0.3uM // 3qkk.pdf (SMH) +3rwf 2.60 2012 6.52 IC50=305nM // 3rwc.pdf (9-mer) +3uo4 2.45 2012 6.52 Kd=299nM // 3unj.pdf (0C0) +3zm6 1.84 2013 6.52 IC50=0.30uM // 3zm5.pdf (2GN) +4aig 2.00 1998 6.52 IC50=0.3uM // 4aig.pdf (FLX) +4bo3 2.50 2013 6.52 IC50=0.30uM // 4bnt.pdf (U98) +4bqx 1.79 2013 6.52 IC50=0.3uM // 4bqw.pdf (UN9) +4dko 1.98 2012 6.52 Kd=0.3uM // 4dko.pdf (0LM) +4dkr 1.80 2012 6.52 Kd=0.30uM // 4dko.pdf (0LJ) +4ez5 2.70 2013 6.52 IC50=0.3uM // 4ez5.pdf (ORS) +4ezo 1.90 2013 6.52 Kd=0.3uM // 4ezo.pdf (15-mer) +4fiv 1.80 1999 6.52 Ki=300nM // 4fiv.pdf (1NI) +4krs 2.29 2013 6.52 IC50=0.299uM // 4krs.pdf (1SX) +4loj 1.77 2013 6.52 Kd=0.3uM // 4loh.pdf (1SY) +4nj3 1.85 2013 6.52 Kd=0.30uM // 4nj3.pdf (2KD) +4og5 1.63 2014 6.52 IC50=302nM // 4og3.pdf (2S7) +4pvt 2.00 2014 6.52 IC50=0.3uM // 4pvt.pdf (S3C) +4qme 1.60 2014 6.52 Ki=302nM // 4qhp.pdf (37B) +4qps 1.80 2015 6.52 IC50=0.30uM // 4qps.pdf (37Q) +4r0i 1.90 2015 6.52 Ki=0.3uM // 4r0i.pdf (3KM) +4rxd 2.00 2015 6.52 IC50=300nM // 4rxa.pdf (RIS) +4tzn 3.12 2014 6.52 Kd=0.3uM // 4tzm.pdf (16-mer) +4tzq 2.30 2014 6.52 Kd=0.3uM // 4tzm.pdf (17-mer) +4ydq 2.30 2015 6.52 Kd~300nM // 4ydq.pdf (HFG) +4zeb 1.89 2015 6.52 Kd=0.3uM // 4ra1.pdf (AGR) +5al4 1.90 2015 6.52 IC50=300nM // 5aku.pdf (WLH) +5est 2.09 1992 6.52 Ki=0.3uM // 5est.pdf (3-mer) +2p7g 2.10 2008 6.53 Kd=0.297uM // 2p7a.pdf (2OH) +3ama 1.75 2011 6.53 Ki=0.297uM // 3ama.pdf (SKE) +3wtj 2.24 2015 6.53 Kd=0.297uM // 3wth.pdf (TH4) +3wtk 2.69 2015 6.53 Kd=0.294uM // 3wth.pdf (TH4) +4mmf 2.70 2013 6.53 Kd=295nM // 4mm4.pdf (29Q) +4qvl 2.80 2015 6.53 IC50=0.298uM // 4qux.pdf (BO2) +5a0e 1.25 2015 6.53 Ki=298nM // 5a0e.pdf (11-mer) +5alm 2.00 2015 6.53 IC50=0.294uM // 5ai0.pdf (7GM) +1d3q 2.90 2000 6.54 Kd=0.29uM // 1d3q.pdf (BT2) +1drv 2.20 1997 6.54 Kd=0.29uM // 1drv.pdf (A3D) +1h39 2.80 2003 6.54 IC50=289nM // 1h39.pdf (R03) +1hvy 1.90 2001 6.54 IC50=0.29uM // 1hvy.pdf (D16) +1o3l 1.40 2003 6.54 Ki=0.29uM // 1o3l.pdf (678) +1vyz 2.21 2004 6.54 IC50=290nM // 1vyz.pdf (N5B) +1zz3 1.76 2005 6.54 IC50=0.290uM // 1zz3.pdf (3YP) +2evc 1.60 2006 6.54 IC50=0.29uM // 2evc.pdf (FC3) +2h21 2.45 2006 6.54 Kd=0.29uM // 2h21.pdf (SAM) +2jdk 1.10 2007 6.54 Kd=0.29uM // 2jdh.pdf (3-mer) +2zfs 1.51 2009 6.54 Kd=287nM // 2zdk.pdf (12U) +2zhd 1.94 2009 6.54 Kd=287nM // 2zdk.pdf (12U) +2zns 2.00 2009 6.54 Ki=290nM // 2zns.pdf (GLU) +3b8z 1.40 2007 6.54 IC50=0.29uM // 3b8z.pdf (294) +3d0b 1.74 2008 6.54 Kd=0.29uM // 3d0b.pdf (SNX) +3exf 3.00 2008 6.54 Kd=0.29uM // 3exe.pdf (TPP) +3fuz 1.65 2010 6.54 Ki=290nM // 2zns.pdf (GLU) +3g4k 1.95 2010 6.54 IC50=288nM // 3g45.pdf (ROL) +3hii 2.15 2009 6.54 Ki=290nM // 3hig.pdf (PNT) +3jvs 1.90 2009 6.54 Kd=0.29uM // 3jvr.pdf (AGY) +3mxc 2.00 2011 6.54 Kd=286.1nM // 3mxc.pdf (9-mer) +3piy 2.55 2011 6.54 IC50=0.29uM // 3pix.pdf (585) +3pvu 2.48 2011 6.54 IC50=290nM // 3psc.pdf (QRW) +3sl8 2.60 2011 6.54 IC50=0.29uM // 3sl4.pdf (JN7) +3sr4 2.50 2011 6.54 Ki=0.29uM // 3sr4.pdf (TT8) +4a4v 2.00 2012 6.54 Kd=0.287uM // 4a4v.pdf (YFD) +4aqh 2.40 2012 6.54 Kd=0.29uM // 4aqh.pdf (TB7) +4btx 2.78 2013 6.54 Ki=0.29uM // 4btw.pdf (WF8) +4ht2 1.45 2013 6.54 Kd=290nM // 4ht0.pdf (V50) +4leq 1.41 2014 6.54 Kd=288nM // 4kwo.pdf (1WK) +4p0b 2.70 2014 6.54 Kd=0.29uM // 4p0a.pdf (10-mer) +4pl3 2.90 2014 6.54 IC50=0.29uM // 4pl3.pdf (31J) +4ps5 1.40 2014 6.54 IC50=0.29uM // 4o70.pdf (2TA) +4pv5 2.30 2015 6.54 Ki=0.29uM // 4pv5.pdf (CBW) +4u90 2.00 2014 6.54 Kd=288nM // 4u90.pdf (10-mer) +4uac 1.60 2014 6.54 Kd=288nM // 4ua8.pdf (ACR) +4uu8 2.90 2014 6.54 Kd=0.29uM // 4utn.pdf (9-mer) +4w9k 2.10 2014 6.54 Kd=0.291uM // 4w9c.pdf (3JO) +5cfa 1.45 2015 6.54 Kd=0.290uM // 5cfa.pdf (15-mer) +5cqu 2.35 2015 6.54 Kd=290nM // 5cqu.pdf (JRJ) +1dhj 1.80 1994 6.55 Kd=281nM // 1dhj.pdf (MTX) +1h3a 2.85 2003 6.55 IC50=281nM // 1h3a.pdf (R04) +1hmr 1.40 1995 6.55 Kd=0.28uM // 1hmr.pdf (ELA) +1hp5 2.10 2001 6.55 Ki=280nM // 1hp5.pdf (NGT) +1n4h 2.10 2003 6.55 Ki=0.28uM // 1n4h.pdf (REA) +1q4k 2.30 2003 6.55 Kd=280nM // 1q4k.pdf (6-mer) +1umw 1.90 2003 6.55 Kd=280nM // 1umw.pdf (7-mer) +1yc4 1.81 2005 6.55 Kd=280nM // 1yc4.pdf (43P) +1yda 2.10 1995 6.55 Kd=280nM // 1yda.pdf (AZM) +2bok 1.64 2005 6.55 Ki=0.28uM // 2bok.pdf (784) +2fgh 2.80 2006 6.55 Kd=0.28uM // 2fgh.pdf (ATP) +2i3v 2.40 2006 6.55 Ki=282nM // 2i3v.pdf (GLU) +2uw6 2.23 2007 6.55 IC50=0.28uM // 2uw3.pdf (GVO) +2xxr 1.60 2011 6.55 Ki=280nM // 2xxr.pdf (GLU) +3cho 1.80 2008 6.55 IC50=280nM // 3cho.pdf (4BG) +3s0e 1.60 2011 6.55 Kd=0.28uM // 3s0b.pdf (EOL) +4clb 1.60 2014 6.55 IC50=0.28uM // 4clb.pdf (83T) +4frj 1.95 2012 6.55 IC50=0.28uM // 4fri.pdf (DWB) +4iue 2.38 2013 6.55 Kd=0.28uM // 3w51.pdf (AJ4) +4k42 2.90 2014 6.55 Kd=285nM // 4k41.pdf (NWM) +4o9s 2.30 2014 6.55 IC50=0.28uM // 4o9s.pdf (2RY) +4og3 2.01 2014 6.55 Kd=285nM // 4og3.pdf (2S6) +4qp8 2.45 2015 6.55 IC50=0.28uM // 4qp1.pdf (362) +4tkf 2.60 2014 6.55 IC50=0.285uM // 4pml.pdf (33C) +4x2s 4.21 2015 6.55 Kd=285nM // 4x2s.pdf (ASP) +2khh NMR 2009 6.56 Kd=276nM // 2khh.pdf (9-mer) +2zq2 1.40 2009 6.56 Kd=276nM // 2zdk.pdf (13U) +4db7 2.50 2012 6.56 Kd=0.273uM // 4d8a.pdf (Z25) +4kg1 2.42 2013 6.56 Kd=274nM // 4kg1.pdf (PCG) +4lbu 1.17 2014 6.56 Kd=276nM // 4kwo.pdf (1WJ) +4lnb 1.75 2014 6.56 IC50=275nM // 4l9p.pdf (ED5) +1ft4 2.90 2001 6.57 IC50=0.27uM // 1ft4.pdf (703) +1gzv 3.51 2002 6.57 Ki=0.27uM // 1gzv.pdf (PA5) +1sld 2.50 1996 6.57 Kd=270nM // 1sld.pdf (8-mer) +1ujk 1.90 2004 6.57 Kd=0.27uM // 1ujj.pdf (12-mer) +1wva 1.94 2005 6.57 Kd=270nM // 1wva.pdf (S2C) +1y2c 1.67 2005 6.57 IC50=0.27uM // 1y2c.pdf (3DE) +1zub NMR 2005 6.57 Kd=0.27uM // 1zub.pdf (11-mer) +2c6l 2.30 2005 6.57 IC50=0.27uM // 2c6l.pdf (DT4) +2cv3 1.90 2006 6.57 IC50=0.27uM // 2cv3.pdf (FRN) +2fqy 1.90 2006 6.57 Kd=270nM // 2fqy.pdf (ADN) +2hzl 1.40 2007 6.57 Kd=270nM // 2hzl.pdf (PYR) +2lbm NMR 2011 6.57 Kd=0.27uM // 2lbm.pdf (15-mer) +2m3z NMR 2013 6.57 Kd=0.27uM // 2m3z.pdf (1HF) +2pwc 1.78 2008 6.57 Ki=0.27uM // 2pqz.pdf (G3G) +2r9b 2.80 2007 6.57 Ki=271nM // 2r9b.pdf (8-mer) +3cgf 3.00 2008 6.57 IC50=270nM // 3cgf.pdf (JNF) +3cm7 3.10 2008 6.57 IC50=270nM // 3cm7.pdf (X22) +3il6 2.50 2009 6.57 IC50=0.27uM // 3il5.pdf (B83) +3lc5 2.62 2010 6.57 Ki=0.27uM // 3lc5.pdf (IZX) +3ove 1.82 2011 6.57 Kd=0.27uM // 3ov1.pdf (5-mer) +3qox 2.30 2011 6.57 Ki=0.27uM // 3qow.pdf (SAH) +3rbm 2.61 2012 6.57 Ki=270nM // 3rbm.pdf (B73) +3sax 1.10 2012 6.57 Kd=0.27uM // 3m2n.pdf (E50) +3tfn 2.07 2012 6.57 Ki=0.27uM // 3tfn.pdf (2CJ) +3wci 2.30 2014 6.57 IC50=0.27uM // 3wc9.pdf (BH5) +4byj 2.75 2013 6.57 IC50=0.27uM // 4byi.pdf (FH5) +4fs4 1.74 2012 6.57 Ki=270nM // 4fs4.pdf (H24) +4ge5 2.00 2012 6.57 IC50=0.27uM // 4ge2.pdf (A89) +4jgv 3.01 2013 6.57 Kd=0.27uM // 4jgv.pdf (T94) +4l0i 2.30 2013 6.57 IC50=272nM // 4bs4.pdf (1UW) +4la7 1.98 2013 6.57 IC50=267nM // 4la7.pdf (A1O) +4mzo 1.47 2014 6.57 IC50=0.271uM // 4mzo.pdf (2EW) +4nnn 2.50 2014 6.57 IC50=270nM // 4nnn.pdf (ALD) +4x68 1.68 2015 6.57 IC50=271nM // 4x68.pdf (OP0) +4zum 1.42 2015 6.57 IC50=0.27uM // 4zum.pdf (FKS) +5aln 2.00 2015 6.57 IC50=0.267uM // 5ai0.pdf (5ZM) +5er2 1.80 1991 6.57 Ki=0.27uM // 5er2.pdf (6-mer) +5lpr 2.13 1993 6.57 Ki=270nM // 5lpr.pdf (4-mer) +1k1i 2.20 2001 6.58 Kd=264nM // 1k1i.pdf (FD1) +2p7z 2.50 2008 6.58 Kd=0.262uM // 2p7a.pdf (OHT) +3pb9 1.12 2011 6.58 Ki=0.262uM // 3pb7.pdf (1BN) +3sd5 3.20 2012 6.58 IC50=262nM // 3sd5.pdf (SD5) +4cd4 1.20 2014 6.58 Ki=263nM // 4cd4.pdf (2-mer) +5em5 2.65 2015 6.58 Ki=0.262uM // 5em5.pdf (5Q2) +1b58 1.80 1999 6.59 Kd=260nM // 1b58.pdf (3-mer) +1c2t 2.10 2000 6.59 Ki=260nM // 1c2t.pdf (NHS) +1c3e 2.10 1999 6.59 Ki=260nM // 1c3e.pdf (NHR) +1fiv 2.00 1995 6.59 Ki=260nM // 1fiv.pdf (9-mer) +1hk3 2.80 2003 6.59 Kd=0.26uM // 1hk3.pdf (T44) +1izi 2.15 2002 6.59 Ki=0.26uM // 1izi.pdf (Q50) +1mq1 NMR 2002 6.59 Kd=260nM // 1mq1.pdf (12-mer) +1n7i 2.80 2003 6.59 Ki=0.26uM // 1n7i.pdf (LY1) +1qr3 1.60 2000 6.59 IC50=0.26uM // 1qr3.pdf (8-mer) +2byh 1.90 2005 6.59 IC50=0.258uM // 2byh.pdf (2D7) +2e91 2.14 2007 6.59 Ki=0.26uM // 2e8t.pdf (ZOL) +2pvh 2.20 2008 6.59 Ki=0.26uM // 2pvh.pdf (P19) +2pwr 1.50 2008 6.59 Ki=0.26uM // 2pqz.pdf (G4G) +2v7d 2.50 2008 6.59 Kd=260nM // 2v7d.pdf (10-mer) +2xzq 2.40 2011 6.59 Kd=0.26uM // 2xzq.pdf (12-mer) +3gs6 2.30 2009 6.59 Ki=0.26uM // 2wca.pdf (BA4) +3kah 2.30 2009 6.59 IC50=0.26uM // 3kab.pdf (4DH) +3kdt 2.70 2010 6.59 IC50=260nM // 3kdt.pdf (7HA) +3opr 1.65 2011 6.59 Ki=0.26uM // 3oph.pdf (SA2) +3t8v 1.80 2011 6.59 Ki=260nM // 3t8v.pdf (BTJ) +3tl0 2.05 2011 6.59 Kd=0.26uM // 3tkz.pdf (10-mer) +3uvn 1.79 2011 6.59 Kd=0.26uM // 3uvk.pdf (11-mer) +3wcl 2.24 2014 6.59 IC50=0.26uM // 3wc9.pdf (BH3) +4bnz 2.50 2013 6.59 IC50=0.26uM // 4bnt.pdf (8M5) +4dea 2.45 2012 6.59 IC50=256nM // 3up7.pdf (NHI) +4j51 2.30 2013 6.59 IC50=0.259uM // 4j51.pdf (N75) +4li0 3.30 2013 6.59 Kd=0.26uM // 4lhv.pdf (GDP) +4q3s 2.11 2014 6.59 Kd=0.26uM // 4q3q.pdf (X7A) +4qnb 2.00 2014 6.59 Kd=0.26uM // 4qnb.pdf (1B0) +4rn0 1.76 2015 6.59 IC50=255nM // 4rn0.pdf (L6G) +4xas 2.35 2015 6.59 Ki=260nM // 4xaq.pdf (40H) +5akh 2.10 2015 6.59 IC50=0.256uM // 5ai0.pdf (6NM) +5ddd 2.14 2015 6.59 IC50=260nM // 5dd9.pdf (59X) +5e0a 2.60 2015 6.59 Kd=0.26uM // 4ebs.pdf (NAG) +1ad8 2.00 1997 6.60 Ki=0.25uM // 1ad8.pdf (MDL) +1b38 2.00 1998 6.60 Kd=0.254uM // 1b38.pdf (ATP) +1d8e 3.00 2000 6.60 IC50=250nM // 1d8e.pdf (6-mer) +1g7g 2.20 2001 6.60 Ki=0.25uM // 1g7g.pdf (INX) +1gwr 2.40 2002 6.60 Kd=250nM // 1gwr.pdf (12-mer) +1jzs 2.50 2001 6.60 Ki=0.25uM // 1jzs.pdf (MRC) +1kwr 2.25 2003 6.60 IC50=0.25uM // 1kwr.pdf (SG2) +1vot 2.50 1997 6.60 Ki=250nM // 1vot.pdf (HUP) +1zpc 2.60 2006 6.60 IC50=0.254uM // 1zpc.pdf (716) +2a4z 2.90 2005 6.60 IC50=0.250uM // 2a4z.pdf (BYM) +2c5x 2.90 2006 6.60 IC50=0.25uM // 2c5x.pdf (MTW) +2c5y 2.25 2006 6.60 IC50=0.25uM // 2c5y.pdf (MTW) +2euk 1.85 2006 6.60 Kd=0.25uM // 2euk.pdf (3-mer) +2f7p 1.28 2006 6.60 Ki=0.249uM // 2f7p.pdf (2SK) +2gg2 1.00 2006 6.60 IC50=0.25uM // 2gg0.pdf (U12) +2gg5 2.12 2006 6.60 IC50=0.25uM // 2gg0.pdf (U19) +2gtk 2.10 2006 6.60 IC50=0.251uM // 2gtk.pdf (208) +2j4g 2.25 2007 6.60 Ki=0.25uM // 2j4g.pdf (NB1) +2jdp 1.30 2007 6.60 Kd=0.25uM // 2jdp.pdf (MFU) +2wly 2.40 2010 6.60 Ki=0.25uM // 2wk2.pdf (2-mer) +2xhx 2.80 2010 6.60 Kd=0.25uM // 2xdk.pdf (T5M) +2y77 1.50 2011 6.60 Ki=250nM // 2y71.pdf (CB8) +3cwk 1.60 2008 6.60 Kd=250nM // 3cwk.pdf (REA) +3dgl 1.80 2009 6.60 Kd=250nM // 3dgl.pdf (ATP) +3dln 1.91 2008 6.60 Ki=249nM // 3dln.pdf (GLU) +3ejs 1.35 2009 6.60 IC50=250nM // 3ejp.pdf (HN5) +3eju 1.32 2009 6.60 IC50=250nM // 3ejp.pdf (HN7) +3eyl 3.00 2008 6.60 IC50=250nM // 3eyl.pdf (SMK) +3ip6 1.40 2010 6.60 Kd=0.25uM // 3ip5.pdf (PRO) +3jzp 1.74 2009 6.60 IC50=250nM // 3jzo.pdf (12-mer) +3lxe 1.90 2010 6.60 Ki=250nM // 3lxe.pdf (TOR) +3mpt 1.89 2010 6.60 IC50=251nM // 3mpt.pdf (1GK) +3tu1 1.60 2011 6.60 Ki=0.25uM // 3tu1.pdf (07G) +3v3q 2.22 2012 6.60 Kd=0.25uM // 3v3q.pdf (TMY) +4bib 2.43 2013 6.60 IC50=0.25uM // 4bf2.pdf (IEO) +4bie 2.36 2013 6.60 IC50=0.25uM // 4bf2.pdf (IE6) +4ci1 2.98 2014 6.60 Kd=249.2nM // 4ci1.pdf (EF2) +4dkq 1.89 2012 6.60 Kd=0.25uM // 4dko.pdf (0LK) +4efu 2.00 2012 6.60 IC50=0.25uM // 4eeh.pdf (EFU) +4f08 2.82 2012 6.60 Ki=250nM // 4ehz.pdf (JAK) +4h75 2.10 2012 6.60 Kd=0.25uM // 4h75.pdf (8-mer) +4mr5 1.63 2013 6.60 Kd=251nM // 4mr3.pdf (1K0) +4mr6 1.67 2013 6.60 Kd=251nM // 4mr3.pdf (1K0) +4oc1 1.75 2014 6.60 Ki=254nM // 4oc0.pdf (2QS) +4pnk 2.56 2014 6.60 IC50=0.25uM // 4pni.pdf (KZQ) +4qk4 2.81 2014 6.60 Kd=250nM // 4qjr.pdf (PIK) +4qr4 1.28 2015 6.60 IC50=0.25uM // 4qr3.pdf (BNK) +4wpf 2.20 2015 6.60 IC50=0.25uM // 4wpf.pdf (3SN) +4x8o 2.10 2015 6.60 Kd=250nM // 4x8l.pdf (AP5) +4xii 2.70 2015 6.60 Kd=0.25uM // 4xii.pdf (40V) +4ybi 1.84 2015 6.60 IC50=249nM // 4ybi.pdf (4B2) +4zzd 2.35 2015 6.60 Kd=0.25uM // 4zzd.pdf (RBF) +5alk 2.33 2015 6.60 IC50=0.252uM // 5ai0.pdf (WMR) +3f7u 2.00 2009 6.61 IC50=246nM // 3f7b.pdf (AG4) +3kig 1.39 2010 6.61 IC50=245nM // 3kig.pdf (DA4) +3mo2 2.49 2010 6.61 Kd=244nM // 3mo0.pdf (E67) +3qpo 1.80 2011 6.61 IC50=247nM // 3qpn.pdf (PFR) +3rjm 2.55 2011 6.61 IC50=246nM // 3rjm.pdf (6-mer) +4nnw 2.60 2014 6.61 IC50=244nM // 4nnn.pdf (2MK) +4qw3 2.90 2015 6.61 IC50=0.243uM // 4qux.pdf (BO2) +5ai9 1.80 2015 6.61 IC50=0.244uM // 5ai0.pdf (K78) +1afk 1.70 1998 6.62 Ki=240nM // 1afk.pdf (PAP) +1ii5 1.60 2001 6.62 Kd=240nM // 1ii5.pdf (GLU) +1jd5 1.90 2001 6.62 Kd=0.24uM // 1jd5.pdf (8-mer) +1kkq 3.00 2002 6.62 IC50=0.24uM // 1kkq.pdf (471) +1s3k 1.90 2004 6.62 Kd=0.24uM // 1s3k.pdf (4-mer) +1soj 2.90 2004 6.62 IC50=242nM // 1soj.pdf (IBM) +1tkz 2.81 2004 6.62 IC50=0.24uM // 1tkz.pdf (H16) +1xnz 1.52 2004 6.62 IC50=0.24uM // 1xnz.pdf (FCD) +2cnf 2.20 2006 6.62 IC50=240nM // 2cnf.pdf (F32) +2ews 2.05 2006 6.62 Kd=0.24uM // 2ews.pdf (ANP) +2j7b 1.87 2006 6.62 Kd=240nM // 2j7b.pdf (NTZ) +2jgs 1.90 2008 6.62 Kd=0.24uM // 2jgs.pdf (BTN) +2vwc 2.40 2008 6.62 Kd=0.24uM // 2vwc.pdf (BC2) +2vww 1.90 2008 6.62 IC50=0.24uM // 2vwu.pdf (7X2) +2w0j 2.05 2009 6.62 IC50=240nM // 2w0j.pdf (ZAT) +2zb0 2.10 2008 6.62 Ki=0.24uM // 2zaz.pdf (GK3) +2zq1 1.68 2009 6.62 Kd=239nM // 2zdk.pdf (11U) +3aav 1.70 2010 6.62 Ki=0.24uM // 3aas.pdf (A2C) +3iu9 1.75 2010 6.62 IC50=0.24uM // 3iu7.pdf (T07) +3ka2 1.40 2011 6.62 Kd=0.24uM // 3fsm.pdf (2NC) +3ljo 1.50 2010 6.62 Kd=239nM // 2zdk.pdf (11U) +3m93 2.90 2011 6.62 Kd=0.24uM // 3m93.pdf (M7G) +3opm 2.72 2011 6.62 IC50=0.24uM // 3opm.pdf (LUI) +3ozp 2.00 2011 6.62 Ki=0.24uM // 3ozp.pdf (OAN) +3umx 2.55 2012 6.62 IC50=0.24uM // 3umx.pdf (Q18) +4btk 2.00 2013 6.62 Kd=0.24uM // 4btj.pdf (DTQ) +4er1 2.00 1991 6.62 Ki=0.242uM // 4er1.pdf (4-mer) +4gfo 2.30 2013 6.62 Ki=0.24uM // 4gfm.pdf (0X2) +4ixv 2.30 2013 6.62 IC50=240nM // 4ixu.pdf (XA1) +4mpn 1.75 2014 6.62 Kd=239nM // 4mp2.pdf (PV0) +4rd0 1.71 2015 6.62 Kd=0.24uM // 4rcy.pdf (GDP) +4txc 1.95 2014 6.62 Kd=0.24uM // 4txc.pdf (38G) +4unq 2.30 2015 6.62 IC50=0.24uM // 4unn.pdf (H6D) +4x8n 2.10 2015 6.62 Kd=0.24uM // 4x8n.pdf (10-mer) +4y94 2.40 2015 6.62 Kd=238nM // 4y93.pdf (IHP) +8lpr 2.25 1993 6.62 Ki=240nM // 8lpr.pdf (4-mer) +2exc 2.75 2006 6.63 IC50=235nM // 2exc.pdf (JNK) +2qlq 2.33 2008 6.63 IC50=236nM // 2qlq.pdf (SR2) +2x7t 1.89 2010 6.63 Ki=232nM // 2x7s.pdf (WZB) +2yfe 2.00 2012 6.63 Ki=0.236uM // 2yfe.pdf (YFE) +3arb 2.70 2011 6.63 Kd=234nM // 3arb.pdf (FEE) +3f8f 2.20 2008 6.63 Kd=236nM // 3f8c.pdf (DM1) +3os3 2.80 2011 6.63 IC50=235nM // 3orn.pdf (3OS) +3wf8 1.98 2014 6.63 IC50=232nM // 3we4.pdf (F76) +4eyr 1.80 2013 6.63 IC50=237nM // 4eyr.pdf (RIT) +4jg1 1.55 2013 6.63 Kd=232nM // 4jfx.pdf (12-mer) +4k77 2.40 2013 6.63 Ki=235nM // 4k6z.pdf (1Q4) +4l0v 1.70 2013 6.63 IC50=233nM // 4bs4.pdf (1V1) +4lyw 1.95 2014 6.63 Kd=237nM // 4lys.pdf (21Q) +4nw7 2.15 2014 6.63 IC50=237nM // 4nw7.pdf (2O5) +4pv7 3.24 2015 6.63 IC50=232.8nM // 4pv7.pdf (CJP) +4rsc 1.80 2015 6.63 IC50=232nM // 4rsc.pdf (A3V) +4xip 1.70 2015 6.63 Ki=235nM // 4xip.pdf (40W) +4xrq 1.95 2015 6.63 Kd=0.232uM // 4xrq.pdf (1B0) +1lcp 1.65 1995 6.64 Ki=0.23uM // 1lcp.pdf (PLU) +1sln 2.27 1996 6.64 Ki=0.23uM // 1sln.pdf (INH) +1tmm 1.25 2005 6.64 Kd=0.23uM // 1tmm.pdf (APC) +2b1g 2.10 2006 6.64 Ki=0.23uM // 2b1g.pdf (13A) +2d3z 1.80 2006 6.64 Ki=0.23uM // 2d3z.pdf (FIH) +2gej 2.60 2007 6.64 Kd=0.23uM // 2gej.pdf (GDD) +2h96 3.00 2006 6.64 IC50=0.23uM // 2h96.pdf (893) +2jdo 1.80 2007 6.64 IC50=0.23uM // 2jdo.pdf (I5S) +2kpl NMR 2010 6.64 Kd=0.23uM // 2kpl.pdf (11-mer) +2oi3 NMR 2007 6.64 Kd=0.23uM // 2oi3.pdf (14-mer) +2srt NMR 1995 6.64 Ki=0.23uM // 2srt.pdf (INH) +2wap 2.80 2009 6.64 Ki=0.23uM // 2wap.pdf (PIX) +2wbd 2.40 2009 6.64 IC50=0.23uM // 2wbb.pdf (RO5) +2wi6 2.18 2009 6.64 IC50=0.23uM // 2wi1.pdf (ZZ6) +2za0 1.70 2008 6.64 Ki=0.23uM // 2za0.pdf (MGI) +3b26 2.10 2011 6.64 Kd=0.23uM // 3b24.pdf (B2L) +3cf1 4.40 2008 6.64 Kd=230nM // 3cf1.pdf (ADP) +3eoc 3.20 2008 6.64 IC50=0.23uM // 3eoc.pdf (T2A) +3fee 1.56 2009 6.64 Ki=230nM // 3fec.pdf (QUS) +3g76 3.00 2009 6.64 IC50=230.8nM // 3g76.pdf (CZ3) +3zy5 1.96 2011 6.64 Kd=0.23uM // 3zy2.pdf (GFB) +4cc6 2.01 2014 6.64 IC50=0.23uM // 4cc5.pdf (L5Y) +4e8z 3.05 2012 6.64 IC50=0.23uM // 4e8z.pdf (IHC) +4io8 2.58 2013 6.64 Kd=228nM // 4io8.pdf (3FD) +4jit 2.80 2014 6.64 Ki=0.23uM // 4jit.pdf (3ZF) +4rxe 2.50 2015 6.64 IC50=230nM // 4rxa.pdf (3YQ) +5abp 1.80 1992 6.64 Kd=0.23uM // 5abp.pdf (GLA/GLB) +2j75 1.85 2006 6.65 Kd=225nM // 2j75.pdf (NOY) +2pre 2.70 2008 6.65 IC50=225nM // 2pre.pdf (E64) +3eio 2.00 2008 6.65 IC50=223nM // 3eio.pdf (AJH) +3mzc 1.50 2011 6.65 Ki=226nM // 3mzc.pdf (S6I) +3zpr 2.70 2013 6.65 Ki=224nM // 3zpq.pdf (3WC) +4hww 1.30 2013 6.65 IC50=223nM // 4hww.pdf (X7A) +4yha 2.20 2015 6.65 Ki=225nM // 4ygf.pdf (MZM) +1a4r 2.50 1999 6.66 Kd=0.22uM // 1a4r.pdf (GNH) +1cps 2.25 1993 6.66 Ki=0.22uM // 1cps.pdf (CPM) +1elc 1.75 1994 6.66 Ki=0.22uM // 1elc.pdf (4-mer) +1h3h NMR 2003 6.66 Kd=220nM // 1h3h.pdf (11-mer) +1o3p 1.81 2003 6.66 Ki=0.22uM // 1o3p.pdf (655) +1pxp 2.30 2004 6.66 Ki=0.22uM // 1pxp.pdf (CK8) +1wur 1.82 2005 6.66 Ki=0.22uM // 1wuq.pdf (8DG) +2c5n 2.10 2006 6.66 IC50=0.22uM // 2c5n.pdf (CK8) +2c8x 2.17 2006 6.66 IC50=220nM // 2c8x.pdf (C5M) +2j7w 2.60 2007 6.66 IC50=0.22uM // 2j7w.pdf (GTP) +2v5x 2.25 2007 6.66 Kd=220nM // 2v5w.pdf (V5X) +2vx1 1.65 2008 6.66 IC50=0.220uM // 2vwx.pdf (7X8) +2xj7 2.00 2010 6.66 Ki=220nM // 2xj7.pdf (GC2) +2y5k 2.10 2011 6.66 IC50=0.22uM // 2y5k.pdf (YCU) +2yz3 2.30 2008 6.66 Ki=220nM // 2yz3.pdf (M5P) +2zm1 2.10 2008 6.66 IC50=220nM // 2zm1.pdf (KSF) +3iej 2.18 2009 6.66 IC50=0.22uM // 3iej.pdf (599) +3lnj 2.40 2010 6.66 Kd=219nM // 3lnj.pdf (12-mer) +3lp2 2.80 2010 6.66 IC50=0.22uM // 3lp0.pdf (LP9) +3ow6 1.80 2011 6.66 IC50=0.22uM // 3ow6.pdf (MEX) +3pwd 2.20 2011 6.66 Ki=0.22uM // 3pwd.pdf (CZ0) +3shv 2.10 2011 6.66 Kd=0.22uM // 3shv.pdf (10-mer) +3uat 2.70 2011 6.66 Kd=0.22uM // 3uat.pdf (18-mer) +3zj6 2.40 2014 6.66 Ki=0.22uM // 3zj6.pdf (VM2) +4bjb 2.30 2013 6.66 IC50=219nM // 4bjb.pdf (P34) +4e96 1.92 2012 6.66 IC50=0.22uM // 4e96.pdf (0NS) +4izm 4.50 2013 6.66 Kd=220nM // 4izm.pdf (ASP) +4j08 2.10 2013 6.66 IC50=0.22uM // 4iz0.pdf (1JH) +4jr3 2.70 2013 6.66 IC50=218nM // 4jq7.pdf (KJR) +4jv6 1.87 2013 6.66 Kd=217nM // 4jv6.pdf (18F) +4ps1 1.73 2015 6.66 Ki=220nM // 4pry.pdf (5-mer) +4v27 1.90 2014 6.66 Kd=217nM // 4v27.pdf (2-mer) +4z2g 2.60 2015 6.66 IC50=0.217uM // 4z2g.pdf (M6V) +4z7h 2.90 2015 6.66 IC50=218nM // 4z7h.pdf (4L5) +4zjw 2.50 2015 6.66 IC50=0.22uM // 4zjr.pdf (4P1) +2etm 2.30 2006 6.67 IC50=0.212uM // 2etm.pdf (7PY) +3ew2 2.30 2008 6.67 Kd=215nM // 3ew2.pdf (BTN) +3g19 1.85 2009 6.67 Kd=214nM // 3g19.pdf (3-mer) +4yl1 1.41 2015 6.67 IC50=0.216uM // 4yk5.pdf (4U8) +5aad 3.10 2015 6.67 IC50=0.212uM // 5aad.pdf (5GX) +5cav 2.73 2015 6.67 Ki=216nM // 5c8k.pdf (4ZQ) +1bdr 2.80 1998 6.68 Ki=0.21uM // 1bdr.pdf (IM1) +1c5x 1.75 2000 6.68 Ki=0.21uM // 1c5x.pdf (ESI) +1mai 1.90 1996 6.68 Kd=210nM // 1mai.pdf (I3P) +1oiu 2.00 2004 6.68 IC50=0.21uM // 1oiu.pdf (N76) +1zeo 2.50 2006 6.68 IC50=0.21uM // 1zeo.pdf (C01) +2cm7 2.10 2006 6.68 IC50=210nM // 2cm7.pdf (IZD) +2fqw 1.71 2006 6.68 Kd=210nM // 2fqw.pdf (NOS) +2iwx 1.50 2006 6.68 Kd=0.21uM // 2cgf.pdf (M1S) +2of2 2.00 2007 6.68 IC50=0.21uM // 2of2.pdf (547) +2ony 2.60 2007 6.68 Ki=210nM // 2g70.pdf (TMJ) +2qbs 2.10 2008 6.68 Ki=0.21uM // 2qbp.pdf (024) +2qp6 1.45 2008 6.68 Ki=208nM // 2qp6.pdf (MB1) +2rcu 1.78 2007 6.68 IC50=210nM // 2rcu.pdf (BUJ) +2wf0 1.60 2009 6.68 IC50=0.21uM // 2wez.pdf (ZY0) +2wtd 2.75 2009 6.68 IC50=0.21uM // 2wtc.pdf (ZZK) +3dab 1.90 2008 6.68 Kd=0.21uM // 3dab.pdf (15-mer) +3ddq 1.80 2008 6.68 IC50=0.21uM // 3ddp.pdf (RRC) +3fhr 1.90 2009 6.68 IC50=210nM // 3fhr.pdf (P4O) +3ie3 1.80 2009 6.68 Kd=0.21uM // 3gur.pdf (N11) +3lpf 2.26 2010 6.68 Ki=208nM // 3k4d.pdf (Z77) +3o75 2.30 2011 6.68 Kd=209nM // 3o75.pdf (F1X) +3qa2 2.52 2012 6.68 IC50=210nM // 3qa2.pdf (XNA) +3su1 1.40 2012 6.68 Ki=208nM // 3su0.pdf (TSV) +3ttj 2.10 2012 6.68 IC50=0.21uM // 3ttj.pdf (JBI) +3ws8 2.60 2014 6.68 IC50=210nM // 3ws8.pdf (X4C) +3zhx 2.00 2013 6.68 Kd=0.21uM // 3zhx.pdf (FM6) +4acm 1.63 2012 6.68 Ki=210nM // 4acc.pdf (7YG) +4ca8 1.99 2013 6.68 Ki=210nM // 4ca5.pdf (3ES) +4ew2 1.60 2013 6.68 Ki=0.21uM // 4ew2.pdf (DXY) +4h39 1.99 2012 6.68 IC50=0.21uM // 4h36.pdf (10-mer) +4h4e 1.70 2013 6.68 IC50=0.21uM // 4h4c.pdf (10G) +4l2g 2.05 2013 6.68 IC50=210nM // 4bs4.pdf (1V4) +4q6r 2.40 2014 6.68 IC50=0.21uM // 4q6r.pdf (30J) +4rrs 1.80 2014 6.68 IC50=210nM // 4r5n.pdf (3UY) +4ttv 2.80 2015 6.68 IC50=209nM // 4ttv.pdf (BC9) +4wpn 1.95 2015 6.68 IC50=210nM // 4wp7.pdf (3ST) +2jew 1.40 2007 6.69 Ki=206nM // 2jew.pdf (720) +2xn5 1.70 2011 6.69 Kd=205nM // 2xn3.pdf (FUN) +3wf7 1.85 2014 6.69 IC50=206nM // 3we4.pdf (FS9) +4b4m 2.35 2012 6.69 IC50=0.205uM // 4arw.pdf (JWT) +4d8i 1.38 2012 6.69 IC50=205nM // 4d8e.pdf (5-mer) +4mm6 3.10 2013 6.69 Ki=205nM // 4mm4.pdf (29E) +5alf 2.32 2015 6.69 IC50=0.204uM // 5ai0.pdf (OE1) +1a09 2.00 1998 6.70 Kd=0.2uM // 1a09.pdf (4-mer) +1a50 2.30 1999 6.70 Kd=0.2uM // 1a50.pdf (FIP) +1b0h 1.90 1998 6.70 Kd=0.20uM // 1b0h.pdf (3-mer) +1b3g 2.00 1998 6.70 Kd=200nM // 1b3g.pdf (3-mer) +1dfo 2.40 1999 6.70 Ki=0.2uM // 1dfo.pdf (FFO) +1eld 2.00 1995 6.70 Ki=0.20uM // 1eld.pdf (4-mer) +1f3e 1.85 2000 6.70 Ki=0.2uM // 1f3e.pdf (DPZ) +1fo3 1.75 2001 6.70 IC50=0.2uM // 1fo3.pdf (KIF) +1gca 1.70 1993 6.70 Kd=0.2uM // 1gca.pdf (GAL) +1hp0 2.10 2001 6.70 Ki=0.2uM // 1hp0.pdf (AD3) +1i7i 2.35 2002 6.70 IC50=0.2uM // 1i7i.pdf (AZ2) +1jq3 1.80 2001 6.70 IC50=0.2uM // 1jq3.pdf (AAT) +1ke3 2.15 2002 6.70 Ki=0.20uM // 1ke3.pdf (BDB) +1kf6 2.70 2002 6.70 Ki=0.2uM // 1kf6.pdf (HQO) +1koj 1.90 2002 6.70 Ki=0.2uM // 1koj.pdf (PAN) +1lfo 2.30 1997 6.70 Kd~0.2uM // 1lfo.pdf (OLA) +1mwn NMR 2002 6.70 Kd=200nM // 1mwn.pdf (12-mer) +1nki 0.95 2004 6.70 Kd=0.2uM // 1nki.pdf (PPF) +1nms 1.70 2003 6.70 Ki=0.2uM // 1nms.pdf (161) +1p10 2.25 1990 6.70 Ki=200nM // 1p10.pdf (4-mer) +1qy5 1.75 2003 6.70 Kd=200nM // 1qy5.pdf (NEC) +1rdt 2.40 2004 6.70 Ki=200nM // 1rdt.pdf (L79) +1rek 2.30 2004 6.70 Ki=200nM // 1rek.pdf (B8L) +1unl 2.20 2004 6.70 IC50=0.20uM // 1unl.pdf (RRC) +1xdd 2.20 2004 6.70 IC50=0.2uM // 1xdd.pdf (AAY) +1xr8 2.30 2005 6.70 Kd=200nM // 1xr8.pdf (9-mer) +1z6q 2.03 2005 6.70 IC50=0.2uM // 1z6q.pdf (195) +2a5s 1.70 2005 6.70 Ki=0.2uM // 2a5s.pdf (GLU) +2emt 2.80 2008 6.70 Kd=201nM // 2emt.pdf (18-mer) +2eum 2.30 2006 6.70 Kd=0.2uM // 2eum.pdf (3-mer) +2evl 2.20 2006 6.70 Kd=0.2uM // 2evl.pdf (3-mer) +2fwy 2.10 2006 6.70 IC50=200nM // 2fwy.pdf (H64) +2is0 2.20 2006 6.70 IC50=200nM // 2is0.pdf (I03) +2j2i 1.90 2007 6.70 IC50=200nM // 2j2i.pdf (LY4) +2kup NMR 2010 6.70 Kd=0.2uM // 2kup.pdf (19-mer) +2lcs NMR 2012 6.70 Kd=0.2uM // 2lcs.pdf (16-mer) +2lkk NMR 2012 6.70 Kd=0.2uM // 2lkk.pdf (OLA) +2ow0 2.00 2007 6.70 IC50=201nM // 2ovx.pdf (6MR) +2oxx 2.30 2007 6.70 Ki=0.20uM // 2oxd.pdf (K22) +2py4 1.49 2007 6.70 Kd=0.2uM // 2py4.pdf (DUP) +2va7 2.20 2007 6.70 IC50=0.20uM // 2va5.pdf (C27) +2x7d 2.30 2010 6.70 IC50=200nM // 2x7c.pdf (EGB) +2xx5 2.00 2011 6.70 IC50=0.20uM // 2xx2.pdf (13N) +3c7n 3.12 2008 6.70 Kd=0.2uM // 3c7n.pdf (ADP) +3eko 1.55 2008 6.70 Ki=0.2uM // 3eko.pdf (PYU) +3hzk 2.15 2010 6.70 Kd=0.2uM // 3hzk.pdf (KDA&KDO) +3ipb 1.90 2010 6.70 IC50=0.2uM // 3ipb.pdf (JZD) +3k3b 2.40 2009 6.70 IC50=0.2uM // 3k3b.pdf (L31) +3mb7 1.65 2010 6.70 IC50=200nM // 3ma3.pdf (14I) +3mhi 1.70 2010 6.70 Kd=0.2uM // 3mhi.pdf (J90) +3oyl 2.54 2010 6.70 IC50=200nM // 3oyb.pdf (ZZX) +3pck 2.13 1998 6.70 Kd=0.2uM // 3pck.pdf (NNO) +3pgu 1.70 2011 6.70 Kd=0.2uM // 3pgu.pdf (OLA) +3rk7 1.80 2012 6.70 IC50=0.2uM // 3qqk.pdf (08Z) +3sff 2.00 2011 6.70 IC50=200nM // 3sff.pdf (0DI) +3t60 2.40 2012 6.70 Ki=0.2uM // 3t60.pdf (DUA) +3t64 1.65 2012 6.70 Ki=0.2uM // 3t60.pdf (DU3) +3upf 2.60 2012 6.70 IC50=200nM // 3upf.pdf (0BU) +3zs0 2.30 2011 6.70 IC50=0.2uM // 3zs0.pdf (ZS0) +4apr 2.50 1991 6.70 Ki=200nM // 4apr.pdf (8-mer) +4azy 1.79 2012 6.70 IC50=198nM // 4azy.pdf (7F3) +4bo0 2.40 2013 6.70 IC50=0.20uM // 4bnt.pdf (FXE) +4ewn 1.90 2012 6.70 Kd=0.2uM // 4ewn.pdf (0VR) +4f09 2.40 2012 6.70 Ki=200nM // 4ehz.pdf (JAK) +4fns 2.60 2012 6.70 Ki=0.2uM // 4fns.pdf (DGJ) +4hy0 2.84 2013 6.70 IC50=200nM // 4hy0.pdf (1AQ) +4io2 1.37 2013 6.70 Kd=0.2uM // 4io2.pdf (GLU) +4jjs 2.20 2013 6.70 IC50=0.2uM // 4jjs.pdf (1M9) +4jyc 2.20 2013 6.70 Kd=0.20uM // 4jyb.pdf (GDP) +4jz1 1.90 2014 6.70 Ki=0.2uM // 4jz1.pdf (F4D) +4k4f 2.90 2013 6.70 IC50=0.20uM // 4k4e.pdf (K4F) +4lh5 2.19 2013 6.70 IC50=0.20uM // 4lh5.pdf (LF0) +4lkj 2.80 2013 6.70 Kd=0.20uM // 4kol.pdf (3-mer) +4m13 1.85 2014 6.70 Kd=0.2uM // 4m0y.pdf (1E0) +4m14 1.55 2014 6.70 Kd=0.2uM // 4m0y.pdf (QWS) +4m7b 1.95 2014 6.70 IC50=0.2uM // 4m7b.pdf (28C) +4mex 3.90 2014 6.70 IC50=0.2uM // 4mex.pdf (9-mer) +4mw2 2.30 2014 6.70 IC50=198nM // 4mvw.pdf (2E9) +4o1l 2.50 2014 6.70 IC50=0.20uM // 4o1g.pdf (HO4) +4o2p 2.10 2015 6.70 Ki=0.20uM // 4o2p.pdf (11V) +4os2 1.79 2014 6.70 Ki=0.20uM // 4os1.pdf (14-mer) +4pyv 2.65 2014 6.70 IC50=200nM // 4pyv.pdf (2XF) +4qhc 1.90 2015 6.70 Ki=0.2uM // 4qhc.pdf (33V) +4qta 1.45 2014 6.70 Kd~200nM // 4qta.pdf (38Z) +4qtb 1.40 2014 6.70 Kd~200nM // 4qta.pdf (38Z) +4tzm 2.30 2014 6.70 Kd=0.2uM // 4tzm.pdf (16-mer) +4u5t 3.30 2014 6.70 IC50=0.2uM // 4u5t.pdf (3CG) +4uit 1.30 2015 6.70 IC50=0.2uM // 4uit.pdf (N1D) +4uns 2.18 2015 6.70 IC50=0.2uM // 4unn.pdf (QZ3) +5ar4 2.70 2015 6.70 IC50=200nM // 5ar3.pdf (SB2) +5dhj 2.46 2015 6.70 Ki=0.2uM // 5dgz.pdf (5E5) +1w82 2.20 2005 6.71 IC50=196nM // 1w82.pdf (L10) +2f94 1.94 2006 6.71 Ki=195nM // 2f94.pdf (BFQ) +4cd5 1.10 2014 6.71 Ki=194nM // 4cd4.pdf (2-mer) +4jrg 1.90 2013 6.71 IC50=196nM // 4jrg.pdf (I09) +4og6 1.49 2014 6.71 IC50=197nM // 4og3.pdf (2S9) +1n4m 2.20 2003 6.72 Kd=0.19uM // 1n4m.pdf (18-mer) +1ov3 1.80 2003 6.72 Kd=0.19uM // 1ov3.pdf (18-mer) +1rbp 2.00 1991 6.72 Kd=0.19uM // 1rbp.pdf (RTL) +2f3f 2.30 2006 6.72 IC50=0.19uM // 2f3f.pdf (AXF) +2jdu 1.50 2007 6.72 Kd=0.19uM // 2jdu.pdf (MFU) +2pjl 2.30 2007 6.72 IC50=190nM // 2pjl.pdf (047) +2rt5 NMR 2013 6.72 Kd=0.19uM // 2rt5.pdf (8-mer) +2vpn 1.55 2008 6.72 Kd=0.19uM // 2vpn.pdf (4CS) +2w3o 1.85 2009 6.72 Kd=0.19uM // 2w3o.pdf (8-mer) +2x8i 1.92 2010 6.72 IC50=0.19uM // 2x8d.pdf (X8I) +2xc0 2.05 2010 6.72 Ki=192nM // 2xbv.pdf (8NC) +2xne 2.80 2010 6.72 IC50=0.190uM // 2xne.pdf (ASH) +2zz6 1.66 2009 6.72 Ki=0.19uM // 2zz1.pdf (6AZ) +3aqt 2.50 2011 6.72 Kd=0.19uM // 3aqt.pdf (RCO) +3bm9 1.60 2008 6.72 IC50=0.19uM // 3bm9.pdf (BXZ) +3bxz 3.00 2008 6.72 Kd=0.19uM // 3bxz.pdf (ADP) +3diw 2.10 2008 6.72 Kd=0.19uM // 3diw.pdf (10-mer) +3fun 1.58 2009 6.72 IC50=0.189uM // 3fts.pdf (798) +3g7l 2.20 2009 6.72 Kd=0.19uM // 3g7l.pdf (16-mer) +3gst 1.90 1993 6.72 Ki=0.19uM // 3gst.pdf (GPR) +3kyr 2.60 2010 6.72 IC50=0.19uM // 3kyr.pdf (038) +3l4v 2.10 2010 6.72 Ki=0.19uM // 3l4t.pdf (KTL) +3l4z 2.00 2010 6.72 Ki=0.19uM // 3l4t.pdf (SSD) +4bb4 1.65 2013 6.72 IC50=190nM // 4bb4.pdf (32W) +4djv 1.73 2012 6.72 Ki=0.19uM // 4dju.pdf (0KM) +4dv9 2.08 2013 6.72 IC50=189nM // 4dv9.pdf (8-mer) +4dvi 1.90 2012 6.72 IC50=0.192uM // 4dvi.pdf (2IW) +4flp 2.23 2012 6.72 Kd=190.1nM // 4flp.pdf (JQ1) +4h58 3.10 2013 6.72 IC50=0.192uM // 4bb4.pdf (10Z) +4i73 2.18 2013 6.72 Ki=190nM // 4i71.pdf (MBY) +4i74 1.68 2013 6.72 Ki=190nM // 4i71.pdf (MBY) +4lwc 1.61 2013 6.72 Kd=0.19uM // 4luo.pdf (1XU) +4o0a 1.20 2014 6.72 Kd=0.19uM // 4o0a.pdf (2P9) +4q4e 1.90 2015 6.72 IC50=0.19uM // 4q4e.pdf (BB2) +4raq 2.53 2015 6.72 Ki=0.19uM // 4rab.pdf (3L8) +4uia 2.18 2015 6.72 IC50=0.19uM // 4uia.pdf (FH9) +4xv9 2.00 2015 6.72 IC50=0.19uM // 4xv1.pdf (1OO) +5e1m 1.75 2015 6.72 Kd=189nM // 5e1b.pdf (6-mer) +5fwg 2.00 1999 6.72 Kd=0.19uM // 5fwg.pdf (CYP) +1jld 2.50 1997 6.73 IC50=185nM // 1jld.pdf (4-mer) +1o6h 2.80 2003 6.73 IC50=186nM // 1o6h.pdf (W37) +1wvj 1.75 2005 6.73 Ki=185nM // 1wvj.pdf (IBC) +1x7q 1.45 2005 6.73 IC50=186nM // 1x7q.pdf (9-mer) +2cma 2.30 2006 6.73 IC50=185nM // 2cma.pdf (F20) +2q8s 2.30 2008 6.73 IC50=0.185uM // 2q8s.pdf (L92) +4a51 2.75 2012 6.73 Ki=185.8nM // 4a50.pdf (DQ8) +4kby 2.36 2013 6.73 Kd=186nM // 4kby.pdf (C2E) +4mx0 2.10 2013 6.73 IC50=184.7nM // 4mwq.pdf (BCZ) +4pum 1.93 2014 6.73 Kd=188.1nM // 4puj.pdf (2WU) +4r5b 1.50 2014 6.73 Ki=185nM // 4r59.pdf (3J4) +4w9h 2.10 2014 6.73 Kd=0.185uM // 4w9c.pdf (3JF) +5aly 1.90 2015 6.73 IC50=0.1845uM // 5ai0.pdf (B7H) +5am6 1.96 2015 6.73 Kd=185nM // 5am6.pdf (38O) +1add 2.40 1994 6.74 Ki=0.18uM // 1add.pdf (1DA) +1r5h 2.40 2004 6.74 IC50=0.18uM // 1r5h.pdf (AO2) +1tmb 2.30 1994 6.74 Ki=0.18uM // 1tmb.pdf (7-mer) +1usi 1.80 2003 6.74 Kd=0.18uM // 1usi.pdf (PHE) +2azc 2.01 2006 6.74 IC50=183nM // 2azc.pdf (8-mer) +2p3d 2.80 2007 6.74 Ki=180nM // 2p3a.pdf (3TL) +2pax 2.40 1998 6.74 IC50=0.18uM // 2pax.pdf (4AN) +2uzd 2.72 2007 6.74 IC50=0.18uM // 2uzb.pdf (C85) +2vex 2.20 2007 6.74 IC50=180nM // 2veu.pdf (IZ4) +2vj9 1.60 2008 6.74 IC50=180nM // 2vie.pdf (VG7) +2wxf 1.90 2010 6.74 IC50=180nM // 2wxf.pdf (039) +2x91 1.98 2010 6.74 Ki=180nM // 2x8y.pdf (LPR) +2x9e 3.10 2010 6.74 IC50=0.182uM // 2x9e.pdf (SVE) +2zc9 1.58 2008 6.74 Ki=180nM // 2zc9.pdf (22U) +2zgx 1.80 2008 6.74 Ki=180nM // 2zc9.pdf (29U) +3anq 2.60 2010 6.74 Ki=0.18uM // 3anq.pdf (EHB) +3dgo 2.50 2009 6.74 Kd=180nM // 3dgl.pdf (ATP) +3fh8 1.67 2010 6.74 IC50=180nM // 3fh5.pdf (27P) +3fzy 1.95 2009 6.74 Kd=0.18uM // 3fzy.pdf (IHP) +3heg 2.20 2009 6.74 Kd=0.18uM // 3hec.pdf (BAX) +3hng 2.70 2009 6.74 IC50=0.18uM // 3hng.pdf (8ST) +3m67 1.80 2010 6.74 Kd=0.18uM // 3m67.pdf (E36) +3mv5 2.47 2010 6.74 IC50=180nM // 3mv5.pdf (XFE) +3n6k 2.25 2010 6.74 Kd=180nM // 3n1v.pdf (BFH) +3oim 1.45 2011 6.74 Ki=180nM // 3oim.pdf (VZ5) +3pdh 1.80 2011 6.74 Kd=183nM // 3pdh.pdf (18-mer) +3pdq 1.99 2011 6.74 IC50=180nM // 3pdq.pdf (KC6) +3q6s 1.93 2011 6.74 Kd=0.18uM // 3q6s.pdf (19-mer) +3r21 2.90 2011 6.74 IC50=0.18uM // 3r21.pdf (D36) +3s0n 1.95 2011 6.74 IC50=180nM // 3s0n.pdf (0BB) +3wav 1.80 2013 6.74 IC50=180nM // 3wav.pdf (DWV) +3zm5 2.94 2013 6.74 IC50=0.18uM // 3zm5.pdf (IGM) +4bo6 2.80 2013 6.74 IC50=0.18uM // 4bnt.pdf (36P) +4ca6 1.91 2013 6.74 Ki=180nM // 4ca5.pdf (3EF) +4cy1 1.50 2014 6.74 Kd=181nM // 4cy1.pdf (15-mer) +4ew3 1.70 2013 6.74 Ki=0.18uM // 4ew2.pdf (DXZ) +4f9y 1.85 2013 6.74 Kd=184nM // 4f9w.pdf (LM3) +4hwr 1.90 2013 6.74 Ki=182nM // 4hwo.pdf (1B2) +4j0t 2.05 2013 6.74 IC50=0.184uM // 3zlq.pdf (6T9) +4lg6 1.80 2013 6.74 Kd=0.18uM // 4lg6.pdf (17-mer) +4lxz 1.85 2013 6.74 Kd=0.182uM // 4lxz.pdf (SHH) +4oyk 2.00 2014 6.74 Kd=0.18uM // 4oyk.pdf (19-mer) +4p4e 1.67 2015 6.74 IC50=180nM // 4p44.pdf (2G4) +4rxz 1.55 2015 6.74 Kd=181nM // 4rxz.pdf (12-mer) +4wlb 1.70 2014 6.74 IC50=0.18uM // 4wlb.pdf (3QQ) +4wmu 1.55 2015 6.74 Kd=0.18uM // 4wmr.pdf (19H) +4ylk 1.40 2015 6.74 IC50=0.18uM // 4ylj.pdf (4E2) +4zpf 1.80 2015 6.74 IC50=0.18uM // 4zpe.pdf (4QD) +1cx9 2.30 1999 6.75 IC50=178nM // 1cx9.pdf (NHP) +1h5u 1.76 2001 6.75 IC50=178nM // 1h5u.pdf (CHI) +3ekq 2.20 2009 6.75 Kd=176.0nM // 3ekp.pdf (ROC) +3ikd 2.00 2009 6.75 Ki=0.179uM // 3ikd.pdf (J9Z) +4ci2 2.95 2014 6.75 Kd=177.8nM // 4ci1.pdf (LVY) +4cwt 1.90 2014 6.75 Ki=0.179uM // 4cwf.pdf (IK9) +1rw8 2.40 2005 6.76 IC50=0.175uM // 1rw8.pdf (580) +1w22 2.50 2004 6.76 IC50=175.5nM // 1w22.pdf (NHB) +2on6 2.50 2007 6.76 Ki=172nM // 2oc4.pdf (IMH) +3ard 3.01 2011 6.76 Kd=175nM // 3arb.pdf (3GH) +4b4g 2.50 2012 6.76 IC50=0.175uM // 4arw.pdf (KKT) +4dce 2.03 2012 6.76 IC50=0.174uM // 4dce.pdf (0JF) +4fn5 2.90 2012 6.76 Kd=173nM // 4fn5.pdf (8-mer) +4hlc 1.55 2012 6.76 IC50=174nM // 4hlc.pdf (T05) +4jg0 1.81 2013 6.76 Kd=172nM // 4jfx.pdf (12-mer) +4jzf 1.84 2013 6.76 IC50=0.175uM // 4jzd.pdf (1NL) +1bkj 1.80 1999 6.77 Kd=0.17uM // 1bkj.pdf (FMN) +1bzh 2.10 1999 6.77 Ki=0.17uM // 1bzh.pdf (7-mer) +1hk2 2.80 2003 6.77 Kd=0.17uM // 1hk2.pdf (T44) +1mqd 1.46 2003 6.77 IC50=0.17uM // 1mqd.pdf (SHI) +1ms7 1.97 2003 6.77 IC50=0.17uM // 1ms7.pdf (SHI) +1o30 1.55 2003 6.77 Ki=0.17uM // 1o30.pdf (693) +1o3j 1.40 2003 6.77 Ki=0.17uM // 1o3j.pdf (334) +1o3k 1.43 2003 6.77 Ki=0.17uM // 1o3k.pdf (334) +1om1 1.68 2004 6.77 Ki=0.17uM // 1om1.pdf (IQA) +1ony 2.15 2003 6.77 Ki=0.17uM // 1ony.pdf (588) +1qb1 1.80 2000 6.77 Ki=170nM // 1qb1.pdf (974) +1y19 2.60 2005 6.77 Kd=170nM // 1y19.pdf (14-mer) +2c1a 1.95 2005 6.77 IC50=0.17uM // 2c1a.pdf (I5S) +2hyy 2.40 2007 6.77 IC50=170nM // 2hyy.pdf (STI) +2jdt 2.15 2007 6.77 IC50=0.17uM // 2jdt.pdf (I5S) +2piz 1.60 2008 6.77 IC50=170nM // 2piy.pdf (606) +2vo7 1.98 2008 6.77 IC50=168nM // 2vnw.pdf (M05) +2w10 1.90 2009 6.77 Kd=170nM // 2vwf.pdf (12-mer) +2x2m 2.50 2010 6.77 IC50=0.17uM // 2x2k.pdf (X2M) +2xb9 2.75 2010 6.77 Ki=0.17uM // 2xb8.pdf (XNW) +3evf 1.45 2009 6.77 Ki=170nM // 3eva.pdf (GTA) +3fas 1.40 2008 6.77 Ki=171nM // 3fas.pdf (GLU) +3fvn 1.50 2010 6.77 Ki=169nM // 2zns.pdf (9DX) +3gjt 2.20 2009 6.77 Ki=170nM // 3gjq.pdf (5-mer) +3ine 2.00 2010 6.77 IC50=0.17uM // 3ind.pdf (X17) +3m40 1.60 2010 6.77 Kd=0.17uM // 3m40.pdf (J45) +3zcz 2.60 2013 6.77 Ki=0.17uM // 3zcz.pdf (TFR) +4cwp 1.95 2014 6.77 Ki=0.170uM // 4cwf.pdf (TV2) +4gj7 2.80 2013 6.77 IC50=0.17uM // 4gj5.pdf (0LT) +4hlm 1.95 2012 6.77 IC50=0.17uM // 4hki.pdf (16S) +4i10 2.07 2013 6.77 IC50=0.17uM // 4hzt.pdf (1BS) +4j8t 2.05 2013 6.77 Kd=168nM // 4j8t.pdf (DOG) +4loi 1.89 2013 6.77 Kd=0.17uM // 4loh.pdf (1YC) +4nzo 1.90 2014 6.77 Kd=0.17uM // 4nzm.pdf (2OV) +4p4f 1.86 2015 6.77 IC50=168nM // 4p44.pdf (2GB) +4x48 1.89 2015 6.77 Ki=170nM // 4x48.pdf (XPF) +4x63 3.05 2015 6.77 Kd=171nM // 4x60.pdf (3XV) +4zup 1.42 2015 6.77 IC50=0.17uM // 4zum.pdf (5XA) +5c26 1.95 2015 6.77 IC50=0.17uM // 5c26.pdf (50H) +3fal 2.36 2009 6.78 IC50=165nM // 3fal.pdf (LO2) +3gcu 2.10 2009 6.78 Kd=165nM // 3gcp.pdf (R48) +3kyf 2.10 2010 6.78 Kd=165.0nM // 3kyf.pdf (5GP) +3l9l 2.00 2011 6.78 IC50=167nM // 3l9l.pdf (L9L) +4hnp 2.80 2014 6.78 IC50=164.5nM // 4hnp.pdf (ONK) +4kqo 2.31 2013 6.78 IC50=166nM // 4kqo.pdf (JPP) +4wy7 2.10 2015 6.78 Kd=167nM // 4wy7.pdf (16-mer) +5ahu 2.69 2015 6.78 Kd=167nM // 5ael.pdf (G76) +2rcb 1.62 2008 6.79 Kd=163nM // 2rc8.pdf (DSN) +3su0 1.16 2012 6.79 Ki=162nM // 3su0.pdf (TSV) +4i9s 2.58 2013 6.79 Kd=162nM // 4i9r.pdf (RET) +4l31 2.00 2013 6.79 IC50=162nM // 4bs4.pdf (F08) +4ogj 1.65 2014 6.79 Kd=164nM // 4ogi.pdf (2TA) +4wkv 2.14 2014 6.79 Ki=0.161uM // 4wks.pdf (3QK) +4xnv 2.20 2015 6.79 Ki=161nM // 4xnv.pdf (BUR) +1bl6 2.50 1999 6.80 IC50=0.16uM // 1bl6.pdf (SB6) +1fl3 2.45 2000 6.80 Kd=0.16uM // 1fl3.pdf (SPB) +1mkd 2.90 2003 6.80 IC50=160nM // 1mkd.pdf (ZAR) +1nq7 1.50 2003 6.80 Ki=0.16uM // 1nq7.pdf (ARL) +1okx 2.80 2003 6.80 IC50=0.16uM // 1okx.pdf (8-mer) +1p1n 1.60 2003 6.80 Kd=0.16uM // 1p1n.pdf (KAI) +1ttv NMR 2005 6.80 IC50=160nM // 1ttv.pdf (IMY) +1ung 2.30 2004 6.80 IC50=0.16uM // 1ung.pdf (ALH) +1y2e 2.10 2005 6.80 IC50=0.16uM // 1y2e.pdf (5DE) +2ai8 1.70 2005 6.80 IC50=0.16uM // 2ai8.pdf (SB7) +2i0v 2.80 2006 6.80 IC50=160nM // 2i0v.pdf (6C3) +2xhm 1.96 2010 6.80 Ki=0.16uM // 2xhm.pdf (K26) +2xm8 3.40 2011 6.80 IC50=0.16uM // 2xbj.pdf (B4W) +2xnm 1.85 2011 6.80 IC50=0.16uM // 2xnm.pdf (WGZ) +2xu3 0.90 2011 6.80 IC50=0.16uM // 2xu1.pdf (XU3) +3c4c 2.57 2008 6.80 IC50=160nM // 3c4c.pdf (324) +3c88 1.60 2008 6.80 Ki=157nM // 3c88.pdf (5-mer) +3d94 2.30 2008 6.80 Ki=157nM // 3d94.pdf (D94) +3fui 2.20 2009 6.80 IC50=0.157uM // 3fts.pdf (812) +3fv8 2.28 2009 6.80 IC50=0.16uM // 3fv8.pdf (JK3) +3fx6 1.85 2009 6.80 Ki=0.16uM // 3fx6.pdf (BPX) +3ihz 1.67 2010 6.80 IC50=160nM // 3ihz.pdf (FK5) +3kc3 2.90 2010 6.80 IC50=0.16uM // 3kc3.pdf (MK2) +3mbp 1.70 1997 6.80 Ki=0.16uM // 3mbp.pdf (3-mer) +3qcq 2.50 2011 6.80 IC50=0.158uM // 3qcq.pdf (3Q0) +3qn7 1.90 2012 6.80 Kd=157nM // 3qn7.pdf (17-mer) +3s2v 2.50 2011 6.80 Ki=157nM // 3s2v.pdf (3HU) +3sdk 2.70 2012 6.80 IC50=160nM // 3sdk.pdf (P3N) +3t03 2.10 2012 6.80 Ki=160nM // 3t03.pdf (3T0) +3uib 2.65 2012 6.80 Kd=0.16uM // 3uib.pdf (SB2) +3uvk 1.40 2011 6.80 Kd=0.16uM // 3uvk.pdf (11-mer) +3zke 2.20 2013 6.80 Kd=0.16uM // 3zke.pdf (11-mer) +3zrl 2.48 2011 6.80 IC50=0.16uM // 3zrk.pdf (ZRL) +4aro 1.59 2013 6.80 Kd~160nM // 4aro.pdf (IHS) +4er4 2.10 1991 6.80 Ki=160nM // 4er4.pdf (10-mer) +4g2f 1.70 2012 6.80 IC50=0.16uM // 4g2f.pdf (C07) +4j0a 2.40 2013 6.80 IC50=0.16uM // 4iz0.pdf (1JL) +4l7f 1.95 2013 6.80 IC50=0.16uM // 4l7f.pdf (1V5) +4lkg 2.99 2013 6.80 Kd=0.16uM // 4kol.pdf (3-mer) +4nze 1.98 2014 6.80 Ki=160nM // 4n3l.pdf (2OJ) +4u0s 2.49 2014 6.80 Kd=0.158uM // 4u04.pdf (ADP) +4wno 1.56 2015 6.80 IC50=160nM // 4wno.pdf (3RF) +4xt9 2.25 2015 6.80 IC50=0.16uM // 4xt9.pdf (43V) +4yoz 2.25 2015 6.80 Kd=0.16uM // 4yoz.pdf (9-mer) +5a83 2.09 2015 6.80 IC50=0.158uM // 5a81.pdf (YD3) +5c83 2.33 2015 6.80 IC50=0.16uM // 5c0k.pdf (4YN) +2f3e 2.11 2006 6.81 IC50=0.156uM // 2f3e.pdf (AXQ) +2uwp 1.75 2007 6.81 Ki=154nM // 2uwp.pdf (894) +3bc3 2.20 2008 6.81 Ki=0.155uM // 3bc3.pdf (OPT) +3mo0 2.78 2010 6.81 Kd=154nM // 3mo0.pdf (E11) +4ci3 3.50 2014 6.81 Kd=156.6nM // 4ci1.pdf (Y70) +4eqf 3.00 2012 6.81 Kd=155nM // 4eqf.pdf (7-mer) +4m48 2.96 2013 6.81 Ki=156nM // 4m48.pdf (21B) +5cnm 2.84 2015 6.81 Ki=156nM // 5cni.pdf (52Q) +1db5 2.80 1999 6.82 IC50=0.152uM // 1db5.pdf (6IN) +1drk 2.00 1995 6.82 Kd=0.15uM // 1drk.pdf (RIP) +1fhd 1.90 2000 6.82 Ki=0.15uM // 1fhd.pdf (XYS-XIM) +1fsy 1.75 2001 6.82 Ki=0.15uM // 1fsy.pdf (105) +1hgt 2.20 1994 6.82 Ki=150nM // 1hgt.pdf (12-mer) +1jeu 1.25 1997 6.82 Kd=150nM // 1jeu.pdf (3-mer) +1k1n 2.00 2001 6.82 Kd=153nM // 1k1n.pdf (CCR) +1lrh 1.90 2002 6.82 Kd=0.15uM // 1lrh.pdf (NLA) +1n7t NMR 2003 6.82 IC50=0.15uM // 1n7t.pdf (7-mer) +1nnu 2.50 2003 6.82 Ki=0.15uM // 1nhg.pdf (TCT) +1o37 1.45 2003 6.82 Ki=0.15uM // 1o37.pdf (653) +1o38 1.38 2003 6.82 Ki=0.15uM // 1o38.pdf (653) +1pmv 2.50 2003 6.82 IC50=150nM // 1pmv.pdf (537) +1s9t 1.80 2005 6.82 IC50=0.15uM // 1s9t.pdf (QUS) +1tr7 2.10 2005 6.82 Kd=0.15uM // 1tr7.pdf (DEG) +1uwf 1.69 2005 6.82 Kd=0.15uM // 1uwf.pdf (DEG) +1xh7 2.47 2005 6.82 Kd=150nM // 1xh7.pdf (R96) +2ath 2.28 2006 6.82 IC50=0.152uM // 2ath.pdf (3EA) +2b1i 2.02 2006 6.82 Ki=0.15uM // 2b1g.pdf (93A) +2c94 1.90 2006 6.82 Kd=0.15uM // 2c94.pdf (TSF) +2d41 2.10 2006 6.82 Ki=0.15uM // 2d41.pdf (SNH) +2etk 2.96 2005 6.82 Ki=0.15uM // 2etk.pdf (HFS) +2etr 2.60 2005 6.82 Ki=0.15uM // 2etr.pdf (Y27) +2g97 2.90 2006 6.82 Kd=152nM // 2g97.pdf (DGB) +2jk9 1.79 2008 6.82 Kd=150nM // 2jk9.pdf (15-mer) +2oxd 2.30 2007 6.82 Ki=0.15uM // 2oxd.pdf (K32) +2pym 1.90 2008 6.82 Kd=150nM // 2pym.pdf (1UN) +2r9s 2.40 2007 6.82 IC50=0.15uM // 2r9s.pdf (255) +2rfh 1.70 2008 6.82 Ki=0.15uM // 2rfh.pdf (23N) +2v5a 2.31 2009 6.82 IC50=150nM // 2v58.pdf (LZL) +2v8w 2.30 2007 6.82 Kd=0.15uM // 2v8w.pdf (MGO) +2wk2 2.05 2010 6.82 Ki=0.15uM // 2wk2.pdf (3-mer) +2xyd 2.15 2011 6.82 Ki=150nM // 2xy9.pdf (3ES) +2y1d 2.05 2011 6.82 IC50=0.15uM // 2y1d.pdf (34F) +2ydi 1.60 2012 6.82 IC50=0.15uM // 2ydi.pdf (YDI) +2zq0 1.60 2008 6.82 Ki=0.15uM // 2zq0.pdf (ACR) +3cqu 2.20 2008 6.82 IC50=151nM // 3cqu.pdf (CQU) +3dnj 1.15 2008 6.82 Kd=150nM // 3dnj.pdf (10-mer) +3dx2 1.40 2009 6.82 Ki=150nM // 3dx0.pdf (MZB) +3ipe 1.40 2010 6.82 IC50=0.15uM // 3ipb.pdf (JZE) +3kb3 1.95 2009 6.82 IC50=0.15uM // 3kb3.pdf (A8S) +3kwn 2.10 2010 6.82 IC50=0.15uM // 3kwn.pdf (23Z) +3m3x 1.68 2010 6.82 Kd=0.15uM // 3m3x.pdf (JS7) +3n5e 2.26 2011 6.82 Kd=151nM // 3n5e.pdf (8-mer) +3ncg 2.49 2010 6.82 IC50=150nM // 3mwu.pdf (BK1) +3qbh 2.24 2011 6.82 IC50=150nM // 3pi5.pdf (QBH) +3s75 1.50 2011 6.82 Kd=150nM // 3s71.pdf (EVG) +3s9t 1.30 2012 6.82 Kd=0.15uM // 3m2n.pdf (E49) +3t5i 2.10 2011 6.82 Kd=0.15uM // 3t5g.pdf (9-mer) +3tdz 2.00 2011 6.82 Kd=0.15uM // 3tdu.pdf (13-mer) +3ufl 1.90 2012 6.82 IC50=0.15uM // 3ufl.pdf (508) +3uix 2.20 2012 6.82 IC50=0.151uM // 3uix.pdf (Q17) +3vf8 2.08 2012 6.82 IC50=150nM // 3v5j.pdf (0JE) +3wzp 1.20 2015 6.82 Kd=0.15uM // 3wzn.pdf (ZOF) +4c8r 2.82 2014 6.82 IC50=153nM // 4c8r.pdf (6YT) +4cku 1.85 2014 6.82 IC50=0.15uM // 4cku.pdf (P2F) +4gkc 1.30 2012 6.82 Kd=150nM // 4ede.pdf (RET) +4gy5 2.96 2012 6.82 Kd=0.15uM // 4gy5.pdf (17-mer) +4h4d 1.35 2013 6.82 IC50=0.15uM // 4h4c.pdf (10E) +4lm5 2.25 2014 6.82 IC50=150nM // 4lm5.pdf (Q17) +4n3r 1.90 2013 6.82 IC50=0.15uM // 4n3r.pdf (2GU) +4nue 1.30 2014 6.82 Ki=0.15uM // 4nuc.pdf (NUE) +4oew 2.44 2015 6.82 Kd=152nM // 4oew.pdf (5IO) +4ow0 2.10 2014 6.82 IC50=0.15uM // 4ovz.pdf (S88) +4qy3 1.50 2014 6.82 Ki=0.15uM // 4qy3.pdf (3G1) +4w9s 1.80 2014 6.82 IC50=0.15uM // 4w9s.pdf (3K1) +5aku 1.80 2015 6.82 IC50=150nM // 5aku.pdf (29F) +1htf 2.20 1994 6.83 IC50=148nM // 1htf.pdf (G26) +1tze 2.10 1997 6.83 IC50=0.148uM // 1tze.pdf (8-mer) +2gnh 2.05 2006 6.83 IC50=149nM // 2gnh.pdf (H52) +2xnb 1.85 2010 6.83 Ki=149nM // 2xnb.pdf (Y8L) +3deh 2.50 2008 6.83 IC50=149nM // 3deh.pdf (RXA) +3e6v 1.72 2008 6.83 Kd=147nM // 3e6k.pdf (ABH) +3kvx 2.40 2009 6.83 IC50=0.148uM // 3kvx.pdf (FMY) +3zo4 1.65 2013 6.83 IC50=149nM // 3zo1.pdf (QWI) +4bcq 2.40 2013 6.83 Kd=0.147uM // 4bcf.pdf (TJF) +4o91 2.39 2014 6.83 IC50=149nM // 4o91.pdf (NG2) +4u91 2.00 2014 6.83 Kd=149nM // 4u90.pdf (11-mer) +1bhx 2.30 1998 6.84 Ki=0.145uM // 1bhx.pdf (R56) +1me4 1.20 2002 6.84 Ki=146nM // 1me4.pdf (T10) +2hxq 2.00 2007 6.84 IC50=144nM // 2hxl.pdf (373) +2y5g 1.29 2011 6.84 Ki=146nM // 2y5f.pdf (FJD) +3du8 2.20 2009 6.84 IC50=0.146uM // 3du8.pdf (553) +3ewj 1.80 2008 6.84 Ki=143nM // 3ewj.pdf (642) +3lco 3.40 2010 6.84 IC50=143nM // 3lcd.pdf (LC0) +3qio 1.40 2011 6.84 Kd=144nM // 3qin.pdf (QID) +4kn1 2.30 2013 6.84 Kd=144nM // 4kmz.pdf (04J) +4l0s 1.90 2013 6.84 IC50=145nM // 4bs4.pdf (1UZ) +4l32 1.85 2013 6.84 IC50=146nM // 4bs4.pdf (1VF) +4pul 1.65 2014 6.84 Kd=146.1nM // 4puj.pdf (2WU) +5cep 1.99 2015 6.84 Ki=0.145uM // 5ceo.pdf (50E) +5cnj 2.65 2015 6.84 Ki=144nM // 5cni.pdf (52Q) +1bap 1.75 1992 6.85 Kd=0.14uM // 1bap.pdf (ARA/ARB) +1ele 2.00 1995 6.85 Ki=0.14uM // 1ele.pdf (4-mer) +1g30 2.00 2001 6.85 Ki=140nM // 1g30.pdf (T87) +1h3b 2.80 2003 6.85 IC50=141nM // 1h3b.pdf (R46) +1lkk 1.00 1996 6.85 Kd=140nM // 1lkk.pdf (5-mer) +1os5 2.20 2004 6.85 Kd=0.14uM // 1os5.pdf (NH1) +1q72 1.70 2003 6.85 Kd=0.14uM // 1q72.pdf (COC) +1qyg 1.81 2003 6.85 Kd=0.14uM // 1qyg.pdf (BCG) +1rv1 2.30 2004 6.85 IC50=0.14uM // 1rv1.pdf (IMZ) +1sqc 2.85 1997 6.85 Ki=0.14uM // 1sqc.pdf (LDA) +1tvo 2.50 2005 6.85 Ki=0.14uM // 1tvo.pdf (FRZ) +1xk9 2.10 2005 6.85 Ki=140nM // 1xk9.pdf (P34) +1xt8 2.00 2005 6.85 Kd=0.14uM // 1xt8.pdf (CYS) +1yw2 2.01 2005 6.85 IC50=141nM // 1yw2.pdf (PGJ) +2axi 1.40 2006 6.85 IC50=0.14uM // 2axi.pdf (10-mer) +2cbr 2.80 1999 6.85 IC50=140nM // 2cbr.pdf (A80) +2fjm 2.10 2006 6.85 IC50=142nM // 2fjm.pdf (073) +2iw6 2.30 2006 6.85 IC50=0.14uM // 2iw6.pdf (QQ2) +2vgp 1.70 2008 6.85 IC50=0.14uM // 2vgp.pdf (AD6) +2vto 2.19 2008 6.85 IC50=140nM // 2vta.pdf (LZ8) +2vtq 1.90 2008 6.85 IC50=140nM // 2vta.pdf (LZA) +2yc3 1.40 2011 6.85 IC50=0.14uM // 2yc3.pdf (MW5) +3emh 1.37 2008 6.85 Kd=140nM // 3emh.pdf (13-mer) +3f5p 2.90 2008 6.85 IC50=0.140uM // 3f5p.pdf (741) +3g42 2.10 2009 6.85 IC50=0.14uM // 3g42.pdf (792) +3h3c 2.00 2009 6.85 IC50=140nM // 3h3c.pdf (P1E) +3iet 2.20 2010 6.85 Kd=0.14uM // 3iet.pdf (9-mer) +3n76 1.90 2011 6.85 Ki=0.14uM // 3n59.pdf (CA2) +3pn4 1.90 2011 6.85 Ki=140nM // 3pn3.pdf (BB2) +3pz3 2.00 2011 6.85 IC50=141nM // 3pz1.pdf (PZ3) +3qo2 2.49 2011 6.85 Kd=0.14uM // 3qo2.pdf (15-mer) +3rul 2.50 2012 6.85 Kd=0.14uM // 3rul.pdf (7-mer) +3s8o 1.85 2011 6.85 Kd=0.14uM // 3ov1.pdf (5-mer) +3voz 2.40 2012 6.85 IC50=0.14uM // 3voz.pdf (04A) +3wcg 2.80 2014 6.85 IC50=0.14uM // 3wc9.pdf (BH3) +4b8p 2.30 2013 6.85 Kd=0.14uM // 2ynr.pdf (12-mer) +4d85 2.65 2012 6.85 IC50=0.14uM // 3veu.pdf (0GU) +4g16 2.30 2013 6.85 IC50=0.14uM // 4g16.pdf (0VM) +4gye 2.27 2013 6.85 IC50=142nM // 4gye.pdf (6-mer) +4hki 2.15 2012 6.85 IC50=0.14uM // 4hki.pdf (FLN) +4k3h 2.45 2013 6.85 Kd=140nM // 4k3h.pdf (1OM) +4nzm 2.00 2014 6.85 IC50=0.14uM // 4nzm.pdf (0EJ) +4ool 2.30 2014 6.85 IC50=0.14uM // 4ool.pdf (2U2) +4qtn 2.80 2014 6.85 Kd=142nM // 4qtn.pdf (NNR) +4tkg 1.95 2014 6.85 IC50=0.140uM // 4pml.pdf (09L) +4w9q 1.08 2014 6.85 IC50=140nM // 4w9o.pdf (3JP) +4x9w 1.80 2015 6.85 IC50=0.14uM // 4x9r.pdf (5-mer) +4ybm 1.46 2015 6.85 IC50=0.14uM // 4yab.pdf (4BJ) +5d7c 1.55 2015 6.85 IC50=0.14uM // 5d6p.pdf (57W) +2vd1 2.25 2008 6.86 IC50=0.138uM // 2vcq.pdf (D28) +3aid 2.50 1997 6.86 Ki=137nM // 3aid.pdf (ARQ) +3pyy 1.85 2011 6.86 Kd=137nM // 3pyy.pdf (3YY) +1cgl 2.40 1995 6.87 Ki=0.135uM // 1cgl.pdf (5-mer) +2zcr 1.92 2008 6.87 Ki=135nM // 2zcp.pdf (B69) +3c94 2.70 2008 6.87 Kd=136nM // 3c94.pdf (10-mer) +3mo5 2.14 2010 6.87 Kd=136nM // 3mo0.pdf (E72) +3qin 1.70 2011 6.87 Kd=136nM // 3qin.pdf (P1Y) +3tmk 2.00 1999 6.87 Kd=135nM // 3tmk.pdf (T5A) +4mhz 1.95 2014 6.87 Ki=0.134uM // 4mhz.pdf (PBD) +4re4 2.29 2015 6.87 Ki=135nM // 4re4.pdf (IFM) +4rvr 1.98 2014 6.87 Kd=136nM // 4ir3.pdf (3WQ) +4x1s 1.90 2015 6.87 Kd=0.134uM // 4x1n.pdf (10-mer) +1i3z 2.15 2003 6.88 Kd=131nM // 1i3z.pdf (14-mer) +1xka 2.30 1999 6.88 Ki=131nM // 1xka.pdf (4PP) +2c6n 3.00 2006 6.88 Ki=131.5nM // 2c6n.pdf (LPR) +3oe5 1.52 2011 6.88 Ki=132nM // 3nw9.pdf (611) +3u3u 2.50 2012 6.88 Kd=133.3nM // 3u3l.pdf (EAH) +4bco 2.05 2013 6.88 Ki=0.131uM // 4bcf.pdf (T6Q) +4j4n 2.75 2013 6.88 IC50=132nM // 4j4n.pdf (D44) +4k43 2.90 2014 6.88 Kd=132nM // 4k41.pdf (1PO) +4n4s 2.20 2014 6.88 Ki=133nM // 4n4s.pdf (2H1) +4uvc 3.10 2014 6.88 IC50=0.131uM // 4uv8.pdf (D52) +4wvl 2.41 2014 6.88 Kd=131nM // 4wvl.pdf (3US) +1b3f 1.80 1998 6.89 Kd=130nM // 1b3f.pdf (3-mer) +1fh8 1.95 2000 6.89 Ki=0.13uM // 1fh8.pdf (XYS-XIF) +1jev 1.30 1997 6.89 Kd=130nM // 1jev.pdf (3-mer) +1qhr 2.20 2000 6.89 IC50=130nM // 1qhr.pdf (157) +1sb1 1.90 2004 6.89 Ki=0.128uM // 1sb1.pdf (165) +1uz1 2.00 2004 6.89 Ki=130nM // 1uz1.pdf (IFL) +1v0p 2.00 2004 6.89 IC50=0.13uM // 1v0p.pdf (PVB) +1vr1 1.90 1999 6.89 Kd=128nM // 1vr1.pdf (10-mer) +1wqv 2.50 2005 6.89 IC50=130nM // 1wqv.pdf (PSM) +2bfq 1.50 2005 6.89 Kd=0.13uM // 2bfq.pdf (APR) +2dri 1.60 1995 6.89 Kd=0.13uM // 2dri.pdf (RIP) +2e92 2.31 2007 6.89 Ki=0.13uM // 2e8t.pdf (M0N) +2f34 1.74 2006 6.89 Kd=0.13uM // 2f34.pdf (UBA) +2gvz 3.27 2006 6.89 Ki=130nM // 2gvd.pdf (ONA) +2iu0 2.53 2007 6.89 Ki=0.13uM // 2iu0.pdf (203) +2jnp NMR 2007 6.89 Ki=130nM // 2jnp.pdf (NGH) +2r3w 1.92 2008 6.89 Ki=0.128uM // 2r38.pdf (G3G) +2vk2 1.20 2009 6.89 Kd=0.13uM // 2vk2.pdf (GZL) +2wks 2.95 2009 6.89 Ki=130nM // 2wks.pdf (CB6) +2x38 2.20 2010 6.89 IC50=130nM // 2wxf.pdf (IC8) +2xu5 1.60 2011 6.89 IC50=0.13uM // 2xu1.pdf (XU5) +2y57 3.30 2011 6.89 Kd=0.13uM // 2y54.pdf (V37) +2yiu 2.70 2011 6.89 IC50=130nM // 2yiu.pdf (SMA) +2ym7 1.81 2012 6.89 IC50=0.13uM // 2ym3.pdf (YM7) +2yol 3.20 2013 6.89 Ki=0.13uM // 2yol.pdf (EBN) +3f0r 2.54 2008 6.89 Ki=130nM // 3f0r.pdf (TSN) +3fvg 1.50 2010 6.89 Ki=128nM // 2zns.pdf (MS8) +3fxz 1.64 2009 6.89 IC50=130nM // 3fxz.pdf (FLL) +3hu1 2.81 2010 6.89 Kd=0.13uM // 3hu1.pdf (ATG) +3hu3 2.20 2010 6.89 Kd=0.13uM // 3hu1.pdf (ATG) +3jya 2.10 2009 6.89 Ki=0.1301uM // 3jya.pdf (LWG) +3kvw 2.28 2010 6.89 IC50=0.13uM // 3kvw.pdf (IRB) +3l4x 1.90 2010 6.89 Ki=0.13uM // 3l4t.pdf (NR3) +3ljt 1.60 2010 6.89 IC50=129nM // 3ljt.pdf (LA3) +3psl 1.70 2010 6.89 Kd=0.13uM // 3psl.pdf (6-mer) +3py0 1.75 2011 6.89 IC50=130nM // 3pxf.pdf (SU9) +3py1 2.05 2011 6.89 IC50=130nM // 3pxf.pdf (SU9) +3qip 2.09 2011 6.89 Kd=129nM // 3qin.pdf (P4Y) +3r4n 2.00 2011 6.89 Ki=0.13uM // 3r4m.pdf (FU5) +3rak 1.75 2012 6.89 IC50=0.13uM // 3qqk.pdf (X02) +3tib 2.20 2011 6.89 IC50=129nM // 3ti3.pdf (LVO) +3vsw 3.00 2012 6.89 IC50=130nM // 3vsw.pdf (R31) +3zrk 2.37 2011 6.89 IC50=0.13uM // 3zrk.pdf (ZRK) +3zrm 2.49 2011 6.89 IC50=0.13uM // 3zrk.pdf (ZRM) +4al4 1.78 2012 6.89 Kd=0.13uM // 4aj1.pdf (W7E) +4awk 1.90 2012 6.89 IC50=0.13uM // 4avg.pdf (CI1) +4bo4 2.70 2013 6.89 IC50=0.13uM // 4bnt.pdf (36G) +4dvf 1.80 2013 6.89 IC50=128nM // 4dv9.pdf (7-mer) +4g4p 1.50 2013 6.89 Kd=0.13uM // 4g4p.pdf (GLN) +4hn2 1.90 2012 6.89 IC50=129nM // 4hn2.pdf (0EJ) +4ks5 2.70 2013 6.89 Ki=130nM // 4ks1.pdf (1SO) +4o76 1.70 2014 6.89 IC50=0.13uM // 4o70.pdf (1M3) +4op1 2.39 2014 6.89 IC50=0.129uM // 4op1.pdf (2UW) +4x8v 2.50 2015 6.89 Ki=130nM // 4x8s.pdf (3Z9) +4yik 1.48 2015 6.89 Ki=0.128uM // 4yik.pdf (2O2) +4yw7 1.82 2015 6.89 Kd=130nM // 4yw6.pdf (4J0) +4zuq 1.22 2015 6.89 IC50=0.13uM // 4zum.pdf (6XA) +1k1l 2.50 2001 6.90 Kd=125nM // 1k1l.pdf (FD3) +2hwo 2.50 2007 6.90 IC50=0.126uM // 2hwo.pdf (RBS) +2p3g 3.80 2007 6.90 IC50=0.126uM // 2p3g.pdf (F10) +2w6n 1.87 2009 6.90 IC50=0.125uM // 2w6m.pdf (OA2) +3a2c 2.90 2010 6.90 Ki=0.126uM // 3a2c.pdf (PDY) +3cow 1.80 2008 6.90 Kd=0.125uM // 3cow.pdf (52H) +3dy6 2.90 2008 6.90 IC50=126nM // 3dy6.pdf (DY6) +3gbb 2.10 2009 6.90 Ki=126nM // 3gba.pdf (MS8) +3qo3 2.15 2012 6.90 Kd~125nM // 3qo3.pdf (ATP) +3uyr 1.70 2012 6.90 Kd=127nM // 3uo1.pdf (8-mer) +4fz6 1.85 2013 6.90 IC50=127nM // 4fyn.pdf (0VG) +4j4o 1.73 2013 6.90 IC50=125nM // 4j4n.pdf (D44) +4rh5 1.60 2015 6.90 Kd=127.3nM // 4rh5.pdf (9-mer) +4vgc 2.10 1997 6.90 Ki=0.127uM // 4vgc.pdf (SRD) +4zzx 1.65 2015 6.90 Kd=0.125uM // 4zzx.pdf (FSU) +1yuc 1.90 2005 6.91 Kd=122nM // 1yuc.pdf (14-mer) +2hha 2.35 2006 6.91 IC50=0.122uM // 2hha.pdf (3TP) +2ito 3.25 2007 6.91 Kd=123.6nM // 2itn.pdf (IRE) +3evc 1.60 2009 6.91 Kd=124nM // 3eva.pdf (GTP) +3evd 1.50 2009 6.91 Kd=124nM // 3eva.pdf (GTP) +3kbz 2.45 2010 6.91 IC50=124nM // 3kbz.pdf (2T4) +3wde 1.44 2013 6.91 Kd=124nM // 3wdc.pdf (7-mer) +4bcm 2.45 2013 6.91 Ki=0.123uM // 4bcf.pdf (T7Z) +4jx7 2.40 2013 6.91 IC50=123nM // 4jx7.pdf (1N6) +5can 2.80 2015 6.91 Ki=124nM // 5c8k.pdf (4ZB) +1a37 3.60 1999 6.92 Kd=120nM // 1a37.pdf (15-mer) +1a9m 2.30 1998 6.92 Ki=119nM // 1a9m.pdf (U0E) +1b39 2.10 1998 6.92 Kd=0.120uM // 1b39.pdf (ATP) +1d4w 1.80 1999 6.92 Kd=120nM // 1d4t.pdf (11-mer) +1jbd NMR 2001 6.92 IC50=0.12uM // 1hoy.pdf (14-mer) +1k6v 2.00 2002 6.92 Kd=120nM // 1k6v.pdf (XN2) +1m9n 1.93 2003 6.92 Ki=0.12uM // 1m9n.pdf (XMP) +1o2j 1.65 2003 6.92 Ki=0.12uM // 1o2j.pdf (656) +1o2k 1.63 2003 6.92 Ki=0.12uM // 1o2k.pdf (656) +1o4a 1.50 2004 6.92 IC50=120nM // 1o4a.pdf (197) +1ph0 2.20 2003 6.92 Ki=120nM // 1ph0.pdf (418) +1pkx 1.90 2004 6.92 Ki=0.12uM // 1pkx.pdf (XMP) +1swr 1.90 1999 6.92 Kd=0.12uM // 1swr.pdf (BTN) +1vj5 2.35 2004 6.92 IC50=0.12uM // 1vj5.pdf (CIU) +2a3x 3.00 2005 6.92 IC50=0.12uM // 2a3x.pdf (CPK) +2d3u 2.00 2006 6.92 Ki=0.12uM // 2d3u.pdf (CCT) +2foy 1.55 2006 6.92 Kd=120nM // 2foy.pdf (B30) +2g78 1.70 2007 6.92 Kd=120nM // 2g78.pdf (REA) +2g79 1.69 2007 6.92 Kd=120nM // 2g78.pdf (RET) +2o9j 2.65 2007 6.92 Ki=120nM // 2o9j.pdf (CZA) +2oa0 3.40 2007 6.92 Ki=120nM // 2o9j.pdf (CZA) +2uy0 1.76 2008 6.92 Ki=120nM // 2uxz.pdf (HV1) +2uzb 2.70 2007 6.92 IC50=0.12uM // 2uzb.pdf (C75) +2xcn 3.02 2010 6.92 IC50=0.12uM // 2xcf.pdf (C8D) +3bl0 1.90 2008 6.92 Ki=121nM // 3bl0.pdf (BL0) +3bu8 2.15 2008 6.92 Kd=0.12uM // 3bu8.pdf (19-mer) +3ccn 1.90 2008 6.92 IC50=120nM // 3ccn.pdf (LKG) +3cwe 1.60 2008 6.92 IC50=0.12uM // 3cwe.pdf (825) +3e7o 2.14 2008 6.92 IC50=120nM // 3e7o.pdf (35F) +3ej1 3.22 2008 6.92 IC50=0.12uM // 3eid.pdf (5BP) +3ipx 2.00 2010 6.92 IC50=120nM // 3ipx.pdf (B86) +3jpv 2.35 2009 6.92 IC50=0.12uM // 3jpv.pdf (1DR) +3kl8 3.37 2010 6.92 IC50=0.12uM // 3kl8.pdf (18-mer) +3lir 1.90 2010 6.92 Ki=119nM // 3lik.pdf (EEC) +3lok 2.48 2010 6.92 IC50=120nM // 3lok.pdf (DJK) +3lp1 2.23 2010 6.92 IC50=0.12uM // 3lp0.pdf (LP8) +3lpj 1.79 2010 6.92 IC50=120nM // 3lnk.pdf (Z75) +3r04 1.70 2011 6.92 IC50=0.12uM // 3r00.pdf (UNQ) +3r0i 2.10 2011 6.92 IC50=0.12uM // 3r0i.pdf (C0K) +3r1v 2.19 2011 6.92 Kd=0.12uM // 3r1o.pdf (AZB) +3rz9 2.29 2011 6.92 Kd=120nM // 3rz9.pdf (13-mer) +3u6w 2.21 2012 6.92 Kd=120nM // 3u6w.pdf (KIV) +3uex 2.10 2011 6.92 Kd=0.12uM // 3ueu.pdf (STE) +3wdz 2.60 2013 6.92 Kd=0.12uM // 3wdz.pdf (14-mer) +3wfg 1.40 2013 6.92 IC50=120nM // 3wfg.pdf (WFG) +3wto 2.25 2015 6.92 Kd=0.119uM // 3wth.pdf (N2Y) +4bfy 2.30 2013 6.92 IC50=0.12uM // 4bfs.pdf (ZVY) +4bo8 2.70 2013 6.92 IC50=0.12uM // 4bnt.pdf (34X) +4gsy 1.71 2012 6.92 IC50=120nM // 4gsy.pdf (0Y5) +4i47 2.65 2012 6.92 Kd=0.12uM // 4emf.pdf (MY6) +4imz 1.70 2013 6.92 Ki=0.12uM // 4imq.pdf (4-mer) +4jg7 3.00 2013 6.92 IC50=0.12uM // 4jg6.pdf (1LC) +4k10 2.30 2014 6.92 Kd=119.5nM // 4jzb.pdf (NI9) +4na4 2.50 2014 6.92 IC50=120nM // 4n9y.pdf (A1R) +4pgd 2.70 2015 6.92 Kd=119nM // 4pg9.pdf (9-mer) +4po0 2.73 2014 6.92 Kd=0.12uM // 4or0.pdf (NPS) +4pz5 1.96 2014 6.92 Kd=121nM // 4pz5.pdf (16-mer) +4qtl 1.80 2015 6.92 Kd=120nM // 4qiy.pdf (WWO) +4tn2 2.70 2014 6.92 IC50=0.12uM // 4tlr.pdf (33J) +4u0e 2.04 2014 6.92 Kd=0.12uM // 4u0a.pdf (1B0) +4wm9 2.40 2014 6.92 Kd=0.12uM // 4wm9.pdf (NXL) +4wwp 2.40 2014 6.92 IC50=0.12uM // 4wwn.pdf (3VE) +4yll 1.40 2015 6.92 IC50=0.12uM // 4ylj.pdf (4E3) +5ci7 1.74 2015 6.92 IC50=120nM // 5ci7.pdf (51W) +1oeb 1.76 2003 6.93 Kd=0.118uM // 1oeb.pdf (13-mer) +2weo 1.40 2009 6.93 Kd=118nM // 2weg.pdf (FBW) +3bh9 1.70 2008 6.93 IC50=116.9nM // 3bgm.pdf (10-mer) +3svj 1.55 2011 6.93 Ki=117nM // 3str.pdf (4LI) +4e93 1.84 2012 6.93 IC50=118nM // 4e93.pdf (GUI) +4y67 1.60 2015 6.93 IC50=0.117uM // 4y67.pdf (RC5) +2z7h 2.08 2008 6.94 Ki=115nM // 2p1c.pdf (GG3) +3rwi 2.01 2012 6.94 IC50=116nM // 3rwc.pdf (10-mer) +3svv 2.20 2011 6.94 IC50=114nM // 3svv.pdf (VSP) +4f9w 2.00 2013 6.94 Ki=114nM // 4f9w.pdf (LM4) +4l34 1.80 2013 6.94 IC50=114nM // 4bs4.pdf (1VG) +4nru 2.30 2014 6.94 IC50=115nM // 4nrt.pdf (2NG) +4og7 2.08 2014 6.94 IC50=114nM // 4og3.pdf (2SE) +4pkb 2.09 2014 6.94 IC50=0.116uM // 4pkb.pdf (MAY) +4rn4 1.53 2015 6.94 Ki=114nM // 4rn4.pdf (3T7) +4w4v 2.01 2015 6.94 IC50=115nM // 4w4v.pdf (3H8) +4wk2 2.50 2014 6.94 Kd=115nM // 4wjk.pdf (6-mer) +4xir 1.70 2015 6.94 Ki=115nM // 4xip.pdf (40X) +1kmv 1.05 2002 6.95 IC50=112nM // 1kmv.pdf (LII) +1tcx 2.30 1996 6.95 Ki=112nM // 1tcx.pdf (IM1) +2hiz 2.50 2007 6.95 IC50=112nM // 2hiz.pdf (LIJ) +2igy 2.60 2006 6.95 IC50=113nM // 2igx.pdf (A2T) +3dct 2.50 2008 6.95 IC50=0.112uM // 3dct.pdf (064) +3ho2 2.00 2010 6.95 IC50=113nM // 3hnz.pdf (N32) +3luo 2.55 2010 6.95 Kd=113nM // 3luo.pdf (6-mer) +4i9r 2.60 2013 6.95 Kd=112nM // 4i9r.pdf (RET) +4k9y 2.00 2013 6.95 Kd=0.111uM // 4k8a.pdf (K9Y) +4q4s 1.25 2014 6.95 Kd=111.6nM // 4q4o.pdf (S98) +4qir 1.70 2014 6.95 Ki=112nM // 4qhp.pdf (379) +4qw4 2.80 2015 6.95 IC50=0.113uM // 4qux.pdf (3BV) +4wyo 2.89 2015 6.95 IC50=111nM // 4wyo.pdf (3W2) +5am4 1.87 2015 6.95 IC50=0.113uM // 5ai0.pdf (MVJ) +1atr 2.34 1993 6.96 Kd=110nM // 1atr.pdf (ADP) +1bm2 2.10 1998 6.96 IC50=0.11uM // 1bm2.pdf (7-mer) +1c5c 1.61 2000 6.96 Kd=110nM // 1c5c.pdf (TK4) +1d3v 1.70 1999 6.96 Kd=0.11uM // 1d3v.pdf (ABH) +1ent 1.90 1994 6.96 Ki=110nM // 1ent.pdf (5-mer) +1gj8 1.64 2002 6.96 Ki=0.11uM // 1gj8.pdf (133) +1gux 1.85 1998 6.96 Kd=110nM // 1gux.pdf (9-mer) +1gvw 1.00 2002 6.96 Ki=110nM // 1gvw.pdf (5-mer) +1juj 3.00 2001 6.96 Ki=109nM // 1juj.pdf (LYA) +1mto 3.20 2002 6.96 Ki=0.11uM // 1mto.pdf (F6P) +1n3w 2.60 2003 6.96 Kd=110nM // 1n3w.pdf (MAL) +1oyq 1.90 2003 6.96 Ki=110nM // 1oyq.pdf (T87) +1r58 1.90 2004 6.96 IC50=0.11uM // 1r58.pdf (AO5) +1u0h 2.90 2004 6.96 Ki=110nM // 1u0h.pdf (ONM) +1x8j 2.35 2005 6.96 Ki=0.11uM // 1x8j.pdf (AE2) +2anl 3.30 2006 6.96 Ki=110nM // 2anl.pdf (JE2) +2cng 1.90 2006 6.96 IC50=110nM // 2cng.pdf (IZE) +2e93 2.12 2007 6.96 Ki=0.11uM // 2e8t.pdf (B29) +2ieh 2.70 2007 6.96 IC50=110nM // 2ieh.pdf (MOY) +2ojf 2.10 2007 6.96 IC50=110nM // 2oh0.pdf (4PY) +2xwd 2.66 2011 6.96 Ki=0.11uM // 2xwd.pdf (LGS) +3bjc 2.00 2008 6.96 IC50=0.11uM // 3bjc.pdf (WAN) +3cth 2.30 2008 6.96 IC50=0.11uM // 3cth.pdf (319) +3exe 1.98 2008 6.96 Kd=0.11uM // 3exe.pdf (TPP) +3jzq 1.80 2009 6.96 IC50=110nM // 3jzo.pdf (12-mer) +3lp0 2.79 2010 6.96 IC50=0.11uM // 3lp0.pdf (LP7) +3lq5 3.00 2011 6.96 IC50=0.11uM // 3lq5.pdf (SLQ) +3p78 2.30 2011 6.96 IC50=0.11uM // 3p5k.pdf (P78) +3pn1 2.00 2011 6.96 Ki=110nM // 3pn1.pdf (IVH) +3qtf 1.57 2011 6.96 IC50=0.11uM // 3qtf.pdf (05S) +3r5j 1.77 2011 6.96 IC50=110nM // 3r5j.pdf (6-mer) +3tv4 3.40 2011 6.96 IC50=110nM // 3tv4.pdf (TV4) +4cg8 1.75 2014 6.96 Kd=0.11uM // 4cg8.pdf (G8S) +4dai 2.50 2012 6.96 Kd=110nM // 4d8a.pdf (0J5) +4i54 2.50 2013 6.96 Kd=0.11uM // 4i53.pdf (1C1) +4jyb 2.10 2013 6.96 Kd=0.11uM // 4jyb.pdf (GNP) +4loh 2.25 2013 6.96 Kd=0.11uM // 4loh.pdf (1SY) +4pzw 1.80 2014 6.96 IC50=0.11uM // 4pzw.pdf (2X4) +4rpn 2.27 2014 6.96 Kd=110nM // 4rpn.pdf (PCI) +2k0g NMR 2009 6.97 Kd=107nM // 2k0g.pdf (CMP) +3hy7 1.69 2009 6.97 IC50=106nM // 3hy7.pdf (097) +3r7q 2.50 2011 6.97 IC50=0.108uM // 3r7q.pdf (FAV) +3t84 2.00 2011 6.97 Ki=106nM // 3t82.pdf (SG6) +4li6 2.05 2013 6.97 IC50=0.106uM // 4li6.pdf (1XO) +4nj9 1.95 2014 6.97 Kd=108nM // 4nj9.pdf (2M9) +4xar 2.26 2015 6.97 Ki=107nM // 4xaq.pdf (40F) +1biw 2.50 1999 6.98 IC50=104nM // 1biw.pdf (S80) +1my4 1.90 2003 6.98 Ki=105nM // 1my4.pdf (IWD) +2fme 2.10 2006 6.98 IC50=104nM // 2fme.pdf (3QC) +2w54 3.30 2008 6.98 Ki=103.6nM // 2w3r.pdf (HHR) +3hv8 1.45 2009 6.98 Kd=104.2nM // 3hv8.pdf (C2E) +3t83 1.80 2011 6.98 Ki=105nM // 3t82.pdf (MG5&SG5) +4att 1.25 2013 6.98 Kd=104.6nM // 4att.pdf (HNV) +4av0 2.10 2012 6.98 Kd=104.6nM // 4auy.pdf (HNV) +4ckr 2.20 2014 6.98 IC50=105nM // 4ckr.pdf (DI1) +4oc4 1.66 2014 6.98 Ki=105nM // 4oc0.pdf (2QN) +5ajw 2.50 2015 6.98 IC50=0.104uM // 5ajv.pdf (S6L) +2iw8 2.30 2006 6.99 IC50=103nM // 2iw8.pdf (4SP) +2y6s 2.80 2012 6.99 Kd=103nM // 2y6s.pdf (17-mer) +3l6f 2.10 2010 6.99 IC50=102nM // 3l6f.pdf (15-mer) +3slz 1.40 2011 6.99 Ki=102nM // 3slz.pdf (3TL) +3t2v 2.51 2011 6.99 Kd=0.103uM // 3t2v.pdf (KKJ) +4aza 2.16 2012 6.99 Kd=103.0nM // 4aza.pdf (14-mer) +4bcs 1.80 2013 6.99 Kd=103nM // 4bcs.pdf (BTN) +4es0 1.82 2012 6.99 Kd=103nM // 4erq.pdf (14-mer) +4fai 1.65 2012 6.99 Ki=101.3nM // 4f9u.pdf (PBD) +4fbe 1.88 2012 6.99 Ki=101.3nM // 4f9u.pdf (PBD) +4w4x 2.65 2015 6.99 IC50=102.8nM // 4w4v.pdf (3HN) +1ch8 2.50 1999 7.00 Ki=0.1uM // 1ch8.pdf (GPX) +1fki 2.20 1994 7.00 Ki=100nM // 1fki.pdf (SB1) +1fpc 2.30 1995 7.00 Ki=0.1uM // 1fpc.pdf (3-mer) +1gj6 1.50 2002 7.00 Ki=0.10uM // 1gj6.pdf (132) +1iep 2.10 2001 7.00 IC50=100nM // 1iep.pdf (STI) +1is0 1.90 2002 7.00 Kd=0.1uM // 1is0.pdf (4-mer) +1kc5 2.50 2002 7.00 Kd~0.1uM // 1kc5.pdf (15-mer) +1kcs 2.50 2002 7.00 Kd~0.1uM // 1kc5.pdf (15-mer) +1lf3 2.70 2002 7.00 Ki=100nM // 1lf3.pdf (EH5) +1m74 3.00 2002 7.00 Kd=100nM // 1m74.pdf (ADP) +1oth 1.85 1999 7.00 Ki=0.1uM // 1oth.pdf (PAO) +1pqc 2.80 2003 7.00 IC50=0.1uM // 1pqc.pdf (444) +1tyr 1.80 1995 7.00 Kd=0.1uM // 1tyr.pdf (REA) +1unh 2.35 2004 7.00 IC50=0.10uM // 1unh.pdf (IXM) +1vru 2.40 1996 7.00 IC50=0.1uM // 1vru.pdf (AAP) +1vyj 2.80 2005 7.00 Kd=100nM // 1vyj.pdf (16-mer) +1yvf 2.50 2005 7.00 IC50=0.10uM // 1yvf.pdf (PH7) +1zls 2.00 2005 7.00 Kd=0.1uM // 1zls.pdf (4-mer) +1zlu 2.75 2005 7.00 Kd=0.1uM // 1zls.pdf (5-mer) +1zoh 1.81 2005 7.00 Ki=100nM // 1zoh.pdf (K44) +2a2g 2.90 1999 7.00 Kd=0.1uM // 2a2g.pdf (LEO) +2buc 2.50 2006 7.00 IC50<100nM // 2buc.pdf (008) +2gm1 2.30 2006 7.00 IC50=0.10uM // 2gm1.pdf (2AZ) +2gvd 2.90 2006 7.00 Ki=100nM // 2gvd.pdf (128) +2gyi 1.60 1995 7.00 Ki<=100nM // 2gyi.pdf (HYA) +2j7g 1.91 2006 7.00 Kd=100nM // 2j7g.pdf (GI4) +2p0d 1.81 2007 7.00 Kd=0.1uM // 2p0d.pdf (I3P) +2qc6 1.85 2008 7.00 IC50=0.1uM // 2qc6.pdf (DBC) +2r3k 1.70 2008 7.00 IC50=100nM // 2r3f.pdf (SCQ) +2r3l 1.65 2008 7.00 IC50=100nM // 2r3f.pdf (SCW) +2rjp 2.80 2007 7.00 IC50=0.1uM // 2rjp.pdf (886) +2veu 2.40 2007 7.00 IC50=100nM // 2veu.pdf (IZ1) +2wzf 2.10 2009 7.00 Kd=100nM // 2wzf.pdf (UDP-BGC) +2z7i 2.10 2008 7.00 IC50=0.10uM // 2z4v.pdf (742) +2zu5 1.65 2009 7.00 Ki=99nM // 2zu3.pdf (ZU5) +3bbb 1.30 2008 7.00 Kd=100nM // 3bbb.pdf (2-mer) +3db8 3.15 2008 7.00 IC50=99nM // 3db8.pdf (1FR) +3di6 2.65 2008 7.00 IC50=0.1uM // 3di6.pdf (PDZ) +3drf 1.30 2009 7.00 Kd=0.1uM // 3drf.pdf (8-mer) +3drg 2.50 2009 7.00 Kd=0.1uM // 3drf.pdf (9-mer) +3dux 1.60 2009 7.00 Ki=100nM // 2zc9.pdf (64U) +3fsm 1.60 2010 7.00 Kd=0.1uM // 3fsm.pdf (2NC) +3g15 1.70 2009 7.00 Kd=0.10uM // 3feg.pdf (HC6) +3g2t 2.00 2009 7.00 Kd=0.1uM // 3g2t.pdf (13-mer) +3hd3 1.75 2009 7.00 IC50=0.1uM // 3hd3.pdf (25B) +3hzy 2.10 2010 7.00 Kd=0.1uM // 3hzk.pdf (KDA&KDO) +3kdm 1.50 2010 7.00 Kd=0.1uM // 3kdm.pdf (TES) +3kx1 1.51 2010 7.00 IC50=100nM // 3kw9.pdf (KX1) +3l38 2.10 2010 7.00 IC50=0.1uM // 3l38.pdf (879) +3l4y 1.80 2010 7.00 Ki=0.10uM // 3l4t.pdf (NR4) +3l8s 2.35 2010 7.00 Kd=99.0nM // 3hub.pdf (BFF) +3m2u 1.40 2010 7.00 Ki=0.1uM // 3m1v.pdf (TXZ) +3mb6 1.75 2010 7.00 IC50=100nM // 3ma3.pdf (01I) +3mhm 1.50 2010 7.00 Kd=0.1uM // 3mhm.pdf (J75) +3pix 1.85 2011 7.00 IC50=0.1uM // 3pix.pdf (027) +3poa 2.01 2011 7.00 Kd=0.1uM // 3poa.pdf (12-mer) +3qaq 2.90 2011 7.00 IC50=0.10uM // 3qaq.pdf (QAQ) +3qj9 2.30 2011 7.00 IC50=0.10uM // 3qj9.pdf (QJ9) +3ral 1.75 2012 7.00 IC50=0.1uM // 3qqk.pdf (04Z) +3rse 2.65 2011 7.00 Kd=0.1uM // 3rse.pdf (3-mer) +3t82 2.00 2011 7.00 Ki=101nM // 3t82.pdf (SG4) +3u9n 1.85 2012 7.00 Kd<100nM // 3u9n.pdf (09H) +3uvo 2.20 2011 7.00 Kd=0.10uM // 3uvk.pdf (11-mer) +3wtm 2.48 2015 7.00 Kd=0.100uM // 3wth.pdf (N1Y) +3wzn 1.30 2015 7.00 Kd=0.10uM // 3wzn.pdf (BTN) +3zya 1.90 2011 7.00 IC50=0.10uM // 3zya.pdf (2A8) +3zyu 1.50 2011 7.00 Kd=0.1uM // 3zyu.pdf (1GH) +4a7j 1.90 2012 7.00 Kd=0.1uM // 4a7j.pdf (16-mer) +4ayr 1.10 2013 7.00 Kd=99nM // 4ayp.pdf (IFL) +4b6o 2.00 2012 7.00 Ki=100nM // 4b6o.pdf (3DQ) +4bo7 2.60 2013 7.00 IC50=0.10uM // 4bnt.pdf (J2T) +4bxu NMR 2013 7.00 Kd=100nM // 4bxu.pdf (15-mer) +4dew 1.90 2012 7.00 Kd=0.10uM // 4der.pdf (LU2) +4fcq 2.15 2012 7.00 Kd=0.101uM // 4fcp.pdf (2N6) +4fhi 2.40 2012 7.00 IC50=100nM // 4fhh.pdf (0S4) +4gs8 2.99 2013 7.00 IC50=0.1uM // 2ypu.pdf (MGJ) +4i7d 2.40 2013 7.00 IC50=0.1uM // 4i7b.pdf (14-mer) +4i7f 2.50 2013 7.00 IC50=100nM // 4i7f.pdf (NVE) +4idt 2.40 2013 7.00 IC50=0.1uM // 4idt.pdf (T28) +4kom 2.60 2013 7.00 Kd=0.10uM // 4kol.pdf (3-mer) +4n3l 1.94 2013 7.00 Ki=100nM // 4n3l.pdf (2FN) +4ncm 2.82 2014 7.00 Kd=0.10uM // 4nce.pdf (704) +4oel 1.40 2015 7.00 Ki=0.1uM // 4oel.pdf (2-mer) +4r3c 2.06 2015 7.00 Ki=101nM // 4r3c.pdf (3GF) +4rfy 1.70 2014 7.00 IC50=100nM // 4rfy.pdf (3OU) +4riv 1.63 2015 7.00 Ki=100nM // 4riu.pdf (LSA) +4tsz 2.00 2014 7.00 Kd=99nM // 4tsz.pdf (6-mer) +4uco 2.50 2015 7.00 IC50=0.1uM // 4uco.pdf (D41) +4wq3 1.79 2015 7.00 IC50=0.10uM // 4wq3.pdf (3SU-3SU) +4x0f 3.22 2015 7.00 Kd=101nM // 4x0f.pdf (ROL) +4ybt 1.82 2015 7.00 IC50=0.1uM // 4yab.pdf (4BV) +4ymj 2.00 2015 7.00 IC50=0.1uM // 4ymj.pdf (4EJ) +4yve 3.40 2015 7.00 Ki=100nM // 4yvc.pdf (4KK) +4zlz 2.00 2015 7.00 IC50=100nM // 4z3v.pdf (4RV) +5boj 1.75 2015 7.00 Kd=100nM // 5boj.pdf (4TX) +5fl4 1.82 2015 7.00 Ki=101nM // 5fl4.pdf (9FK) +1u32 2.00 2004 7.01 IC50=97nM // 1u32.pdf (OKA) +1x8b 1.81 2005 7.01 IC50=97nM // 1x8b.pdf (824) +2b8v 1.80 2005 7.01 IC50=98nM // 2b8v.pdf (3BN) +2zmd 2.88 2008 7.01 Kd=0.098uM // 2zmd.pdf (537) +3atw 2.36 2011 7.01 IC50=98nM // 3atw.pdf (5-mer) +3eou 1.93 2009 7.01 Ki=97nM // 3eos.pdf (PK3) +3nht 1.45 2010 7.01 Kd=98nM // 3nhi.pdf (U46) +4d8e 1.50 2012 7.01 IC50=98nM // 4d8e.pdf (E64) +4mq2 2.80 2013 7.01 IC50=0.097uM // 4mq1.pdf (2C4) +4ux4 1.80 2015 7.01 IC50=97nM // 4ux4.pdf (E9L) +1ypj 1.78 2006 7.02 Ki=95nM // 1ypj.pdf (UIB) +2b55 1.85 2005 7.02 IC50=96nM // 2b55.pdf (D31) +2btr 1.85 2005 7.02 IC50=95nM // 2btr.pdf (U73) +2vwl 1.80 2009 7.02 Ki=95nM // 2vvc.pdf (LZH) +2yj9 1.35 2011 7.02 IC50=0.095uM // 2yj2.pdf (YJ9) +2yjb 1.40 2011 7.02 IC50=0.095uM // 2yj2.pdf (YJ9) +3cdb 2.30 2008 7.02 Kd=95.7nM // 3cct.pdf (9HI) +3hv5 2.25 2009 7.02 IC50=95nM // 3hv3.pdf (R24) +3igp 1.65 2010 7.02 Ki=94.5nM // 3igp.pdf (DT7) +3n4b 1.60 2011 7.02 Ki=96nM // 3mzc.pdf (WWZ) +3nzc 2.00 2010 7.02 IC50=96nM // 3nzc.pdf (D2O) +3pbb 1.95 2011 7.02 Ki=0.095uM // 3pb7.pdf (PBD) +3r92 1.58 2011 7.02 IC50=96nM // 3r92.pdf (06J) +3w0l 2.92 2013 7.02 Kd=95nM // 3w0l.pdf (F6R) +4bfd 2.30 2013 7.02 IC50=96nM // 4bek.pdf (8T3) +4dum 2.95 2012 7.02 IC50=95nM // 4dt6.pdf (HLI) +4mw9 2.65 2014 7.02 IC50=96nM // 4mvw.pdf (2EJ) +1b1h 1.80 1998 7.03 Kd=0.093uM // 1b1h.pdf (3-mer) +1wtg 2.20 2005 7.03 IC50=93nM // 1wtg.pdf (3BP) +2vwm 1.96 2009 7.03 Ki=93nM // 2vvc.pdf (LZI) +3dsu 1.90 2008 7.03 Kd=94nM // 3dss.pdf (FPP) +3eyf 2.30 2008 7.03 Kd=94nM // 3eyf.pdf (11-mer) +3fxv 2.26 2009 7.03 IC50=0.094uM // 3fxv.pdf (643) +3gnv 2.75 2009 7.03 IC50=93nM // 3gnv.pdf (XNZ) +3hyg 1.40 2009 7.03 IC50=93nM // 3hy7.pdf (099) +3ohf 2.10 2011 7.03 IC50=94nM // 3ohf.pdf (3HF) +4ajo 1.96 2012 7.03 Kd=0.093uM // 4aj1.pdf (88N) +4av4 1.90 2012 7.03 Kd=94.3nM // 4auy.pdf (FVQ) +4fxz 2.60 2012 7.03 Kd=94.3nM // 4fxz.pdf (LEU) +4jpc 1.80 2013 7.03 IC50=94nM // 4joo.pdf (1M6) +4ql1 1.50 2014 7.03 Kd=93nM // 4ql1.pdf (35Q) +4rj3 1.63 2014 7.03 IC50=93nM // 4rj3.pdf (3QS) +5ai5 2.28 2015 7.03 IC50=0.093uM // 5ai0.pdf (BSU) +5ap3 2.70 2015 7.03 IC50=93nM // 5ap0.pdf (AU5) +1gnj 2.60 2002 7.04 Kd=91nM // 1gnj.pdf (ACD) +1nyx 2.65 2003 7.04 IC50=0.092uM // 1nyx.pdf (DRF) +2aov 2.48 2005 7.04 Ki=91nM // 2aov.pdf (C2M) +2wti 2.50 2009 7.04 IC50=92nM // 2wtc.pdf (WTI) +3bgp 2.80 2007 7.04 Ki=0.091uM // 3bgp.pdf (VX1) +3mtw 1.70 2010 7.04 Ki=92nM // 3mtw.pdf (M3R) +3oqf 2.78 2010 7.04 IC50=91nM // 3oot.pdf (S51) +3r91 1.58 2011 7.04 IC50=92nM // 3r91.pdf (06H) +3shy 2.65 2011 7.04 IC50=90.9nM // 3shy.pdf (5FO) +3t0t 3.10 2012 7.04 IC50=91nM // 3t0t.pdf (I30) +3vfj 2.05 2013 7.04 Kd=91nM // 3vfj.pdf (7-mer) +3wi2 2.26 2013 7.04 IC50=92nM // 3wi2.pdf (P98) +3ws9 2.99 2014 7.04 IC50=92nM // 3ws8.pdf (X4D) +3wtl 2.30 2015 7.04 Kd=0.092uM // 3wth.pdf (N1Y) +3wtn 2.09 2015 7.04 Kd=0.091uM // 3wth.pdf (N2Y) +4lnw 1.90 2014 7.04 Kd=90.9nM // 4lnw.pdf (T3) +4n6y 2.60 2013 7.04 Ki=92nM // 4n6y.pdf (2HV) +4p6x 2.50 2014 7.04 Ki=91nM // 4p6w.pdf (HCY) +4tpt 2.60 2014 7.04 IC50=92nM // 4tpt.pdf (35H) +1b5i 1.90 1999 7.05 Kd=90nM // 1b5i.pdf (3-mer) +1ci7 2.60 2000 7.05 Ki=90nM // 1ci7.pdf (CB3) +1g7p 1.50 2002 7.05 Kd=90nM // 1g7p.pdf (9-mer) +1nox 1.59 1997 7.05 Kd=90nM // 1nox.pdf (FMN) +1xug 1.50 1998 7.05 Ki=0.09uM // 1xug.pdf (BAB) +2bq7 2.20 2006 7.05 Ki=89nM // 2bq7.pdf (IID) +2bub 2.66 2006 7.05 IC50=90nM // 2bub.pdf (FPB) +2fts 2.41 2006 7.05 Kd=90nM // 2fts.pdf (13-mer) +2g1y 2.50 2006 7.05 IC50=0.09uM // 2g1y.pdf (5IG) +2h03 1.65 2006 7.05 IC50=0.09uM // 2h03.pdf (3UN) +2jxr 2.40 1997 7.05 Ki=90nM // 2jxr.pdf (5-mer) +2vwy 1.65 2008 7.05 IC50=0.09uM // 2vwx.pdf (7X5) +2wer 1.60 2009 7.05 Kd=90nM // 2wep.pdf (RDC) +2wxo 2.49 2010 7.05 IC50=90nM // 2wxf.pdf (ZZP) +3ahn 1.80 2010 7.05 Ki=90.1nM // 3ahn.pdf (3A1) +3aho 1.88 2010 7.05 Ki=88.9nM // 3ahn.pdf (3A2) +3i4y 1.85 2010 7.05 Ki=0.09uM // 3hgi.pdf (35C) +3q4k 2.60 2011 7.05 Kd=89nM // 3q4j.pdf (6-mer) +3s0d 1.24 2011 7.05 Kd=90nM // 3s0b.pdf (CTV) +3sfh 2.70 2011 7.05 IC50=90nM // 3sff.pdf (1DI) +3v7s 3.10 2012 7.05 Ki=0.09uM // 3v7c.pdf (36F) +3wch 2.50 2014 7.05 IC50=0.089uM // 3wc9.pdf (8PH) +3zhz 2.25 2013 7.05 Kd=0.09uM // 3zhx.pdf (FM7) +4bhi 2.15 2014 7.05 IC50=90nM // 4bg1.pdf (RUJ) +4e3h 1.50 2012 7.05 Ki=90nM // 4e3d.pdf (HQE) +4eny 2.80 2012 7.05 IC50=0.089uM // 3umx.pdf (J19) +4gjc 2.40 2013 7.05 IC50=0.09uM // 4gj8.pdf (0MJ) +4h3j 1.60 2012 7.05 Ki=90nM // 4h1e.pdf (10W) +4hg7 1.60 2013 7.05 IC50=90nM // 4hfz.pdf (NUT) +4j1p 1.08 2014 7.05 IC50=0.09uM // 4j1p.pdf (1K0) +4mwy 1.80 2013 7.05 IC50=89.6nM // 4mwq.pdf (LNV) +4qzs 1.45 2014 7.05 Kd=89nM // 4qzs.pdf (JQ1) +5bui 2.12 2015 7.05 IC50=0.089uM // 5bue.pdf (4V9) +1bwn 2.10 1999 7.06 Kd=87nM // 1bwn.pdf (4IP) +1ui0 1.50 2003 7.06 Ki=88nM // 1ui0.pdf (URA) +2duv 2.20 2007 7.06 IC50=0.087uM // 2duv.pdf (371) +2eep 2.20 2008 7.06 Ki=88.1nM // 2eep.pdf (AIO) +2q8g 1.90 2007 7.06 IC50=87nM // 2q8g.pdf (AZX) +2zsc 1.30 2009 7.06 Kd=87nM // 2zsc.pdf (BTN) +3fh5 1.63 2010 7.06 IC50=87nM // 3fh5.pdf (24P) +3k3h 2.50 2010 7.06 IC50=88nM // 3k3e.pdf (BYE) +3po6 1.47 2011 7.06 Ki=87.3nM // 3po6.pdf (DT9) +3s3n 2.49 2011 7.06 IC50=88nM // 3s3m.pdf (DLU) +4cwq 2.00 2014 7.06 Ki=0.088uM // 4cwf.pdf (W2D) +4dxg 2.50 2012 7.06 Kd=87.0nM // 4dxg.pdf (4-mer) +4erz 1.75 2012 7.06 Kd=88nM // 4erq.pdf (14-mer) +4j3e 1.91 2013 7.06 IC50=0.088uM // 4j3e.pdf (NUT) +4lxm 2.30 2013 7.06 IC50=0.088uM // 4lxa.pdf (1YU) +4mro 2.20 2014 7.06 IC50=0.087uM // 4mqu.pdf (MG0) +4zzz 1.90 2015 7.06 Kd=0.087uM // 4zzx.pdf (FSU) +5e2r 1.60 2015 7.06 Ki=86.2nM // 5cjf.pdf (520) +1ydd 2.10 1995 7.07 Kd=86nM // 1ydd.pdf (AZM) +1zsh 2.90 2006 7.07 Kd=85nM // 1zsh.pdf (IHP) +2aei 2.52 2006 7.07 IC50=86nM // 2aei.pdf (03R) +2ate 1.80 2006 7.07 Kd=86nM // 2ate.pdf (NIA) +2f9k 2.06 2006 7.07 Ki=85.9nM // 2f9k.pdf (ZOL) +2oc4 2.59 2007 7.07 Ki=86nM // 2oc4.pdf (IMH) +2oji 2.60 2007 7.07 Ki=86nM // 2ojg.pdf (33A) +2wd3 1.80 2010 7.07 IC50=86nM // 2wd3.pdf (MS4) +3cl0 2.20 2008 7.07 Ki=84.8nM // 3ckz.pdf (G39) +3ryv 1.20 2011 7.07 Kd=86nM // 3ryj.pdf (RYV) +3u7k 1.90 2012 7.07 Ki=84.9nM // 3u7k.pdf (MDB) +4aom 1.94 2012 7.07 Kd=85nM // 4aom.pdf (18-mer) +4bb2 2.48 2012 7.07 Kd~85nM // 4bb2.pdf (STR) +4ju3 2.00 2013 7.07 IC50=0.085uM // 4ju3.pdf (1O1) +4jve 2.30 2013 7.07 IC50=0.086uM // 4jv7.pdf (1MQ) +4nud 1.20 2014 7.07 Ki<0.0845uM // 4nuc.pdf (NUD) +4oc5 1.70 2014 7.07 Ki=85nM // 4oc0.pdf (2QM) +4oc6 2.64 2014 7.07 IC50=85nM // 4obz.pdf (2S1) +4po7 2.66 2014 7.07 Kd=85nM // 4po7.pdf (13-mer) +4qew 1.70 2014 7.07 Kd=86nM // 4qev.pdf (31P) +4qkx 3.30 2014 7.07 Ki=85nM // 4qkx.pdf (35V) +4wmy 1.60 2015 7.07 Kd=85nM // 4wmy.pdf (3S6) +4xiq 1.84 2015 7.07 Ki=86nM // 4xip.pdf (40Y) +5ak5 2.22 2015 7.07 IC50=0.086uM // 5ai0.pdf (V2Z) +5akl 2.00 2015 7.07 IC50<0.086uM // 5ai0.pdf (6N8) +5alh 1.90 2015 7.07 IC50<0.086uM // 5ai0.pdf (4UA) +5ali 1.85 2015 7.07 IC50<0.086uM // 5ai0.pdf (Q3B) +5alp 2.06 2015 7.07 IC50<0.086uM // 5ai0.pdf (QYD) +5alr 2.60 2015 7.07 IC50<0.086uM // 5ai0.pdf (8TM) +1ga9 2.10 2001 7.08 Ki=83nM // 1ga9.pdf (ETP) +1xpz 2.02 2005 7.08 Kd=84nM // 1xpz.pdf (4TZ) +2hnx 1.50 2006 7.08 Kd=83nM // 2hnx.pdf (PLM) +2ogz 2.10 2007 7.08 IC50=84nM // 2ogz.pdf (U1N) +2w06 2.04 2008 7.08 IC50=83nM // 2w05.pdf (FRV) +3k3a 2.59 2010 7.08 Ki=84.0nM // 3k37.pdf (G39) +3rkz 1.57 2011 7.08 IC50=83nM // 3rkz.pdf (06T) +3rlp 1.70 2011 7.08 Kd=84nM // 3rlp.pdf (3RP) +3ty0 2.00 2011 7.08 IC50=83.1nM // 3ty0.pdf (082) +4daw 2.00 2012 7.08 IC50=83nM // 4daw.pdf (0H2) +4emf 1.77 2012 7.08 Kd=83.9nM // 4emf.pdf (M7G) +4gdy 2.89 2012 7.08 IC50=84nM // 4gdy.pdf (0X1) +4u6y 1.47 2014 7.08 IC50=83nM // 4u6x.pdf (15-mer) +4v25 2.60 2014 7.08 IC50=84nM // 4v25.pdf (SZ6) +4wag 3.41 2015 7.08 IC50=0.083uM // 4wae.pdf (3K7) +4yw6 1.40 2015 7.08 Kd=83nM // 4yw6.pdf (G0P) +1lpg 2.00 2003 7.09 Ki=82nM // 1lpg.pdf (IMA) +1yq7 2.20 2005 7.09 Ki=82.2nM // 1yq7.pdf (RIS) +2bz6 1.60 2006 7.09 Ki=0.081uM // 2bz6.pdf (346) +2of4 2.70 2007 7.09 IC50=81nM // 2of2.pdf (979) +2wd1 2.00 2009 7.09 IC50=82nM // 2wd1.pdf (ZZY) +3er3 2.00 1991 7.09 Ki=81nM // 3er3.pdf (5-mer) +3f7h 1.80 2009 7.09 Ki=82nM // 3f7g.pdf (419) +3fqk 2.20 2009 7.09 IC50=81nM // 3fqk.pdf (79Z) +3gol 2.85 2009 7.09 IC50=0.081uM // 3gol.pdf (XND) +3wf5 2.10 2014 7.09 IC50=81nM // 3we4.pdf (FZ8) +4awp 1.82 2012 7.09 IC50=81nM // 4awo.pdf (99A) +4c1u 2.00 2013 7.09 Kd=81nM // 4c1t.pdf (3-mer) +4ghi 1.50 2013 7.09 Kd=81nM // 4ghi.pdf (0X3) +4jkt 2.77 2013 7.09 IC50=80.4nM // 4jkt.pdf (04A) +5ddb 1.54 2015 7.09 IC50=82nM // 5dd9.pdf (59Q) +1b32 1.75 1998 7.10 Kd=79nM // 1b32.pdf (3-mer) +1bmm 2.60 1996 7.10 Ki=79nM // 1bmm.pdf (BM2) +1iau 2.00 2001 7.10 Ki=80nM // 1iau.pdf (5-mer) +1j81 2.20 2001 7.10 Kd=0.08uM // 1j7z.pdf (16-mer) +1lhg 2.25 1996 7.10 Ki=79nM // 1lhg.pdf (DI5) +1o6r 2.70 2003 7.10 IC50=80nM // 1o6r.pdf (R19) +1t4e 2.60 2005 7.10 Kd=80nM // 1t4e.pdf (DIZ) +1vrt 2.20 1996 7.10 IC50=0.08uM // 1vrt.pdf (NEV) +2b1z 1.78 2006 7.10 IC50=79nM // 2b1z.pdf (17M) +2e95 2.20 2007 7.10 Ki=0.08uM // 2e8t.pdf (B75) +2ewp 2.30 2006 7.10 IC50=0.079uM // 2ewp.pdf (TXF) +2f7i 1.60 2005 7.10 Kd=80nM // 2f7i.pdf (26C) +2fou 0.99 2006 7.10 Kd=80nM // 2fou.pdf (B22) +2fq6 1.78 2006 7.10 IC50=0.079uM // 2fq6.pdf (P3F) +2iku 2.60 2006 7.10 Kd=79nM // 2iku.pdf (LIY) +2il2 2.24 2006 7.10 Kd=79nM // 2il2.pdf (LIX) +2pe0 2.35 2007 7.10 IC50=80nM // 2pe0.pdf (39Z) +2uvm 1.94 2007 7.10 Ki=0.08uM // 2uvm.pdf (GVF) +2v57 1.90 2009 7.10 Kd=79nM // 2v57.pdf (PRL) +2vle 2.40 2008 7.10 IC50=80nM // 2vle.pdf (DZN) +2wjg 2.20 2009 7.10 Kd=0.08uM // 2wjg.pdf (GDP) +2x6w 1.35 2011 7.10 Kd=0.079uM // 2x6w.pdf (4-mer) +2xx4 2.20 2011 7.10 IC50=0.08uM // 2xx2.pdf (13I) +2y34 2.01 2010 7.10 Kd=80nM // 2y34.pdf (UN9) +2y6d 1.60 2011 7.10 IC50=79nM // 2y6c.pdf (TQJ) +2yig 1.70 2011 7.10 IC50=79.4nM // 2yig.pdf (5EL) +3ebi 2.00 2009 7.10 Ki=79nM // 3ebh.pdf (BEY) +3hky 1.90 2010 7.10 Kd=80nM // 3hkw.pdf (IX6) +3ouh 2.51 2010 7.10 IC50=79nM // 3ouh.pdf (014) +3p55 2.00 2011 7.10 Ki=80nM // 3p3h.pdf (670) +3s7l 2.16 2011 7.10 IC50=0.08uM // 3s7l.pdf (591) +3tfv 3.00 2012 7.10 Ki=0.08uM // 3tfn.pdf (2CN) +3udd 1.95 2012 7.10 Kd=79nM // 3udd.pdf (34M) +3uo9 2.30 2011 7.10 IC50=0.08uM // 3unw.pdf (04A) +3w55 3.00 2013 7.10 IC50=0.08uM // 2e14.pdf (1FM) +3zdg 2.48 2013 7.10 Ki=79nM // 3zdg.pdf (XRX) +3zo2 1.98 2013 7.10 IC50=80nM // 3zo1.pdf (15I) +4aof 3.30 2012 7.10 IC50=0.08uM // 4aof.pdf (7L0) +4azg 2.40 2013 7.10 Kd=79.05nM // 4az5.pdf (OAN) +4b1c 1.95 2012 7.10 IC50=0.079uM // 4b1c.pdf (1B1) +4bbh 1.63 2012 7.10 Ki=0.08uM // 4bbh.pdf (YBN) +4bny 1.80 2013 7.10 Ki=0.08uM // 4bnt.pdf (36I) +4bo5 2.60 2013 7.10 IC50=0.08uM // 4bnt.pdf (WI4) +4crd 2.10 2015 7.10 Ki=0.08uM // 4cr5.pdf (OTJ) +4f7n 2.65 2013 7.10 Kd=0.08uM // 4f6s.pdf (0SV) +4hy9 1.55 2013 7.10 Kd=0.08uM // 4ezo.pdf (12-mer) +4piq 2.07 2014 7.10 IC50=0.08uM // 4pid.pdf (3FS) +4qjr 2.40 2014 7.10 Kd=80nM // 4qjr.pdf (PIZ) +4rad 2.00 2015 7.10 Ki=0.08uM // 4rab.pdf (3L5) +4ryc 2.45 2015 7.10 IC50=80nM // 4ryc.pdf (3ZK) +4tyo 1.75 2014 7.10 Ki=0.08uM // 4tyo.pdf (39X) +4w97 1.60 2014 7.10 Kd=0.08uM // 4w97.pdf (UCA) +4ymx 1.48 2015 7.10 Kd=79nM // 4yms.pdf (ARG) +2gmx 3.50 2006 7.11 IC50=77nM // 2gmx.pdf (877) +3e64 1.80 2008 7.11 Kd=0.078uM // 3e62.pdf (5B3) +3u15 1.80 2012 7.11 Kd=0.078uM // 3u15.pdf (03M) +3v2w 3.35 2012 7.11 Ki=77nM // 3v2w.pdf (ML5) +4acx 2.00 2012 7.11 IC50=77.6nM // 4acu.pdf (S8Z) +4dpi 1.90 2012 7.11 IC50=78nM // 4dpf.pdf (0N1) +4h1m 1.99 2012 7.11 IC50=78nM // 4h1j.pdf (0YJ) +4ia0 2.17 2014 7.11 IC50=77nM // 4i9z.pdf (5BB) +4j0z 2.13 2013 7.11 IC50=77nM // 3zlq.pdf (1H5) +4o10 1.55 2014 7.11 IC50=0.078uM // 4l4l.pdf (2QF) +4obo 2.10 2014 7.11 IC50=77nM // 4obo.pdf (2QV) +4xe1 1.80 2015 7.11 Ki=77.3nM // 4xe1.pdf (HGB) +5djv 2.30 2015 7.11 IC50=0.077uM // 5dgn.pdf (5BL) +1b05 2.00 1998 7.12 Kd=75nM // 1b05.pdf (3-mer) +1b52 2.30 1999 7.12 Kd=76nM // 1b52.pdf (3-mer) +1gwq 2.45 2002 7.12 Kd=76nM // 1gwq.pdf (9-mer) +1nz7 2.40 2003 7.12 Ki=0.076uM // 1nz7.pdf (901) +1xd0 2.00 2004 7.12 Ki=0.075uM // 1xd0.pdf (5SA) +1z95 1.80 2005 7.12 Ki=76nM // 1z95.pdf (198) +2pov 1.60 2007 7.12 Ki=75nM // 2pou.pdf (I7B) +2wey 2.80 2009 7.12 IC50=76nM // 2wey.pdf (EV1) +2x2r 2.20 2011 7.12 Ki=76.2nM // 2x2r.pdf (X2O) +3bcn 2.85 2007 7.12 IC50=76.25nM // 2pre.pdf (E64) +3d2t 1.85 2008 7.12 Kd=75nM // 3d2t.pdf (1FL) +3dbs 2.80 2008 7.12 IC50=75nM // 3dbs.pdf (GD9) +3dx4 1.38 2009 7.12 Ki=76nM // 3dx0.pdf (GOO) +3fe7 1.35 2009 7.12 Kd=75nM // 3fe7.pdf (10-mer) +3hww 1.95 2009 7.12 Kd=75nM // 3hww.pdf (AKG) +3kej 2.30 2010 7.12 Ki=75.9nM // 3kec.pdf (3EJ) +3nzs 2.75 2010 7.12 IC50=75nM // 3nzs.pdf (NZS) +3p5k 2.09 2011 7.12 IC50=0.076uM // 3p5k.pdf (P5K) +3w32 1.80 2013 7.12 IC50=75nM // 3w32.pdf (W32) +4bzs 2.10 2014 7.12 Ki=75nM // 4bzr.pdf (K26) +4caf 1.70 2014 7.12 Ki=75nM // 4cae.pdf (370) +4daf 2.50 2012 7.12 Kd=0.076uM // 4d8a.pdf (0J4) +4e0x 2.00 2012 7.12 Ki=76nM // 4e0w.pdf (KAI) +4erq 1.91 2012 7.12 Kd=75nM // 4erq.pdf (14-mer) +4k9h 2.29 2013 7.12 IC50=76nM // 4k8s.pdf (1QU) +4mgv 1.72 2013 7.12 IC50=75nM // 4mgv.pdf (D5I) +4mwx 1.80 2013 7.12 IC50=75.7nM // 4mwq.pdf (ZMR) +4ng9 2.20 2014 7.12 Ki=75nM // 4ng9.pdf (2KE) +4r5n 1.80 2014 7.12 IC50=76nM // 4r5n.pdf (3J9) +4rj6 2.70 2014 7.12 IC50=76nM // 4rj3.pdf (3R0) +4xjs 2.80 2015 7.12 IC50=76nM // 4xjs.pdf (733) +4yps 2.10 2015 7.12 IC50=0.075uM // 4ymj.pdf (4F6) +5upj 2.30 1997 7.12 Ki=75nM // 5upj.pdf (UIN) +1o39 1.59 2003 7.13 Ki=0.074uM // 1o39.pdf (780) +1o3b 1.75 2003 7.13 Ki=0.074uM // 1o3b.pdf (780) +1o3c 1.64 2003 7.13 Ki=0.074uM // 1o3c.pdf (780) +1o3d 1.33 2003 7.13 Ki=0.074uM // 1o3d.pdf (780) +2j7d 2.24 2006 7.13 Kd=74nM // 2j7d.pdf (GI1) +3f81 1.90 2009 7.13 IC50=74nM // 3f81.pdf (STT) +3gcv 2.30 2009 7.13 Kd=74nM // 3gcp.pdf (SS6) +3rtn 2.70 2011 7.13 IC50=74nM // 3rsv.pdf (RTN) +3v5g 1.50 2012 7.13 Ki=74nM // 3v5g.pdf (0F3) +3zc5 2.20 2013 7.13 Ki=74nM // 3zbx.pdf (W9Z) +4arw 2.20 2012 7.13 Kd=0.074uM // 4arw.pdf (HNR) +4b6p 2.30 2012 7.13 Ki=74nM // 4b6o.pdf (2HN) +4d1y 2.60 2014 7.13 Kd=74nM // 4d1y.pdf (RBF) +4jsc 2.50 2013 7.13 IC50=74nM // 4jrg.pdf (1OY) +4kx8 2.40 2013 7.13 Ki=74nM // 4kx8.pdf (4-mer) +4pte 2.03 2015 7.13 IC50=74nM // 4ptc.pdf (2WF) +4wk7 1.24 2014 7.13 IC50=74nM // 4wk7.pdf (3PQ) +4zbf 2.20 2015 7.13 Ki=0.074uM // 4zbf.pdf (4M7) +1rxp 1.70 2004 7.14 IC50=72nM // 1rxp.pdf (169) +1xuc 1.70 2005 7.14 IC50=72nM // 1xuc.pdf (PB3) +2hwp 2.48 2007 7.14 IC50=0.073uM // 2hwo.pdf (DJK) +2pv1 1.30 2007 7.14 Kd=73nM // 2pv1.pdf (7-mer) +2viw 2.05 2008 7.14 IC50=72nM // 2vin.pdf (D56) +2vot 1.95 2008 7.14 Ki=72nM // 2vjx.pdf (NHV) +2wou 2.30 2009 7.14 IC50=72nM // 2wot.pdf (ZZF) +3ddp 2.70 2008 7.14 IC50=0.072uM // 3ddp.pdf (RC8) +3f3v 2.60 2009 7.14 Kd=73nM // 3f3v.pdf (1BU) +3ffp 1.81 2009 7.14 Ki=72.5nM // 3ffp.pdf (LC1) +3n7o 1.80 2010 7.14 Ki=72nM // 3n7o.pdf (N7O) +4afe 2.60 2012 7.14 IC50=0.073uM // 4a4x.pdf (GGY) +4c1e 1.40 2014 7.14 IC50=0.072uM // 4c1c.pdf (MCO) +4fgx 1.59 2013 7.14 IC50=73nM // 4dv9.pdf (7-mer) +4hct 1.48 2012 7.14 IC50=0.073uM // 4hct.pdf (18R) +4ks4 2.50 2013 7.14 Ki=72nM // 4ks1.pdf (1SN) +4prj 2.80 2014 7.14 Ki=72nM // 4pqn.pdf (2VU) +4wov 1.80 2015 7.14 Ki=72nM // 4wov.pdf (3SM) +4xaq 2.21 2015 7.14 Ki=71.7nM // 4xaq.pdf (40F) +5d10 2.70 2015 7.14 IC50=0.072uM // 5d10.pdf (563) +1dm2 2.10 2000 7.15 IC50=70nM // 1dm2.pdf (HMD) +1elb 2.10 1994 7.15 Ki=70nM // 1elb.pdf (4-mer) +1fch 2.20 2000 7.15 Kd=70nM // 1fch.pdf (5-mer) +1nzl 1.90 2003 7.15 Kd=0.07uM // 1nzl.pdf (8-mer) +1pxn 2.50 2004 7.15 Ki=0.07uM // 1pxn.pdf (CK6) +1xr9 1.79 2005 7.15 Kd=70nM // 1xr8.pdf (9-mer) +1z4u 2.80 2005 7.15 IC50=0.07uM // 1z4u.pdf (PH9) +1zog 2.30 2005 7.15 Ki=70nM // 1zog.pdf (K37) +2bba 1.65 2006 7.15 Kd=70nM // 2bba.pdf (15-mer) +2bxu 2.80 2006 7.15 Ki=70nM // 2bxu.pdf (C1D) +2fci NMR 2006 7.15 Kd=70nM // 2fci.pdf (14-mer) +2fqx 1.70 2006 7.15 Kd=71nM // 2fqx.pdf (GMP) +2hmh 2.00 2006 7.15 Kd=70nM // 2hmh.pdf (11-mer) +2hzi 1.70 2007 7.15 IC50=70nM // 2hyy.pdf (JIN) +2ovq 2.60 2007 7.15 Kd=70nM // 2ovp.pdf (12-mer) +2p8h 1.80 2007 7.15 IC50=71nM // 2p8h.pdf (MY9) +2qnn 1.48 2008 7.15 Ki=0.07uM // 2pqz.pdf (QN1) +2r3n 1.63 2008 7.15 IC50=70nM // 2r3f.pdf (SCZ) +2wfj 0.75 2009 7.15 Kd=70nM // 2wfj.pdf (11-mer) +3arp 1.55 2011 7.15 Kd=0.07uM // 3arp.pdf (DEQ) +3c49 2.80 2008 7.15 Kd=0.07uM // 3c49.pdf (KU8) +3ff6 3.19 2009 7.15 IC50=0.07uM // 3ff6.pdf (RCP) +3fql 1.80 2009 7.15 Kd=71nM // 3fqk.pdf (79Z) +3h9o 2.30 2009 7.15 IC50=70nM // 3h9o.pdf (9BD) +3hp5 2.30 2009 7.15 IC50=0.07uM // 3hp2.pdf (52P) +3n9r 1.80 2010 7.15 Ki=70nM // 3n9r.pdf (TD3) +3o86 1.60 2010 7.15 Ki=70nM // 3o86.pdf (BSF) +3oki 2.00 2010 7.15 IC50=70nM // 3okh.pdf (OKI) +3qtu 1.82 2012 7.15 IC50=0.07uM // 3qqk.pdf (X44) +3qtx 1.95 2012 7.15 IC50=0.07uM // 3qqk.pdf (X43) +3rpv 1.80 2012 7.15 IC50=0.07uM // 3qqk.pdf (26Z) +3rt6 2.84 2011 7.15 Ki=70nM // 3rt6.pdf (FWD) +3tv8 2.64 2012 7.15 IC50=0.07uM // 3tv8.pdf (DGJ) +3uli 2.00 2013 7.15 IC50=70nM // 3uli.pdf (1N3) +3ur0 2.45 2012 7.15 IC50=70nM // 3upf.pdf (SVR) +4a9t 2.70 2012 7.15 IC50=70nM // 4a9r.pdf (A9T) +4btw 2.80 2013 7.15 IC50=0.071uM // 4btw.pdf (JW7) +4c1t 2.39 2013 7.15 Kd=70.8nM // 4c1t.pdf (4-mer) +4eej 1.50 2012 7.15 Kd=70nM // 4ede.pdf (RET) +4fr3 1.90 2013 7.15 Kd=0.07uM // 3ux0.pdf (6-mer) +4gs6 2.20 2013 7.15 Ki=0.071uM // 4gs6.pdf (1FM) +4jfz 1.75 2013 7.15 Kd=71nM // 4jfx.pdf (12-mer) +4ko8 1.98 2013 7.15 Kd=0.07uM // 4kln.pdf (AGS) +4l10 1.70 2013 7.15 IC50=71nM // 4bs4.pdf (A63) +4no8 2.70 2014 7.15 IC50=70nM // 4nnn.pdf (2LV) +4pct 2.10 2014 7.15 Ki=70nM // 4pcs.pdf (H76) +4prg 2.90 1999 7.15 Ki=70nM // 4prg.pdf (072) +4qp9 2.00 2015 7.15 IC50=0.071uM // 4qp1.pdf (35X) +4ran 2.55 2015 7.15 Ki=0.07uM // 4rab.pdf (3L6) +4xt2 1.70 2015 7.15 Kd=70nM // 4xt2.pdf (43L) +4y6m 2.27 2015 7.15 IC50=0.07uM // 4y6m.pdf (48Q) +5al5 2.05 2015 7.15 IC50=71nM // 5aku.pdf (JL9) +5ct7 3.17 2015 7.15 IC50=0.070uM // 5ct7.pdf (55J) +1epp 1.90 1994 7.16 Ki=69nM // 1epp.pdf (6-mer) +1f0u 1.90 2000 7.16 Ki=69nM // 1f0u.pdf (RPR) +1oi9 2.10 2004 7.16 IC50=69nM // 1oi9.pdf (N20) +1xuo 1.80 2005 7.16 IC50=69nM // 1xuo.pdf (LA1) +2wuu 1.42 2009 7.16 IC50=68.7nM // 2wuu.pdf (NHW) +2xe4 1.65 2010 7.16 Ki=69nM // 2xe4.pdf (4-mer) +2ycr 2.20 2011 7.16 IC50=69.60nM // 2xk9.pdf (HCW) +3ewh 1.60 2009 7.16 IC50=69nM // 3da6.pdf (K11) +3f3d 2.30 2008 7.16 Kd=69nM // 3f3d.pdf (MET) +4ajn 2.10 2012 7.16 Kd=0.069uM // 4aj1.pdf (88V) +4bg6 2.30 2013 7.16 Kd=0.069uM // 4bg6.pdf (10-mer) +4fc0 2.95 2014 7.16 IC50=69nM // 4fc0.pdf (0T2) +4hvi 2.40 2013 7.16 IC50=68.9nM // 4hvd.pdf (19S) +4iva 1.50 2013 7.16 Ki=68.4nM // 4iva.pdf (1J5) +4o9w 1.69 2014 7.16 Kd=69.91nM // 4o9w.pdf (6-mer) +4qgf 1.83 2014 7.16 IC50=69nM // 4qg7.pdf (32B) +4y6p 1.90 2015 7.16 IC50=0.069uM // 4y67.pdf (R77) +1g36 1.90 2001 7.17 Ki=67nM // 1g36.pdf (R11) +1o2h 1.77 2003 7.17 Ki=0.068uM // 1o2h.pdf (CR3) +1p02 2.00 1990 7.17 Ki=67nM // 1p02.pdf (4-mer) +1rs4 2.70 2004 7.17 IC50=0.068uM // 1rs4.pdf (45P) +2a8h 2.30 2006 7.17 IC50=67nM // 2a8h.pdf (4NH) +2bdf 2.10 2006 7.17 IC50=0.067uM // 2bdf.pdf (24A) +2doo 2.43 2006 7.17 Kd=67nM // 2doo.pdf (C4H) +2evo 1.70 2006 7.17 IC50=0.067uM // 2evo.pdf (CT0) +2i6b 2.30 2007 7.17 Kd=68nM // 2i6a.pdf (89I) +2jk7 2.82 2008 7.17 Ki=67nM // 2jk7.pdf (BI6) +2o22 NMR 2007 7.17 Ki=67nM // 2o1y.pdf (LIU) +2p2h 1.95 2007 7.17 IC50=68nM // 2p2h.pdf (994) +3el4 2.00 2009 7.17 Kd=67.4nM // 3ekp.pdf (ROC) +3rl3 1.42 2011 7.17 IC50=67nM // 3rl3.pdf (5GP) +3s2p 2.30 2011 7.17 IC50=68nM // 3s2p.pdf (PMU) +3tsk 2.00 2012 7.17 Kd=67nM // 3ts4.pdf (QEG) +3zpq 2.80 2013 7.17 Ki=67.6nM // 3zpq.pdf (XF5) +4e1n 2.00 2012 7.17 IC50=67nM // 4e1m.pdf (TQX) +4i06 1.80 2013 7.17 IC50=67nM // 4hww.pdf (X8A) +4i9h 2.17 2013 7.17 Kd=0.068uM // 4i8x.pdf (1E4) +4l0b 1.80 2013 7.17 IC50=67nM // 4bs4.pdf (1UT) +4nks 2.50 2013 7.17 Kd=67.9nM // 4nks.pdf (2M2) +4o0x 2.48 2014 7.17 Ki=68nM // 4o0r.pdf (2OQ) +4zur 1.13 2015 7.17 IC50=0.068uM // 4zum.pdf (7XA) +5aep 1.95 2015 7.17 IC50=0.068uM // 5aep.pdf (QUP) +5bv3 2.25 2015 7.17 Kd=68nM // 5bv3.pdf (M7G) +1ztz 2.15 2005 7.18 Ki=66nM // 1ztz.pdf (CB5) +2a4g 2.50 2006 7.18 Ki=0.066uM // 2a4g.pdf (UNH) +2a4q 2.45 2006 7.18 Ki=0.066uM // 2a4q.pdf (FNH) +2q63 2.20 2008 7.18 Kd=66nM // 2pym.pdf (1UN) +2r4b 2.40 2008 7.18 IC50=66nM // 2r4b.pdf (GW7) +2xj2 2.20 2011 7.18 Kd=66nM // 2xix.pdf (985) +3bl9 1.80 2008 7.18 IC50=66nM // 3bl7.pdf (DD2) +3i7b 1.99 2010 7.18 IC50=0.066uM // 3i7b.pdf (BK1) +3igg 1.80 2009 7.18 IC50=66.5nM // 3ig7.pdf (EFQ) +3jsw 2.30 2009 7.18 IC50=66nM // 3jsi.pdf (JAR) +3w2q 2.20 2013 7.18 IC50=66nM // 3w2q.pdf (HKI) +4l0t 2.10 2013 7.18 IC50=66nM // 4bs4.pdf (1V0) +4mzh 2.20 2014 7.18 Kd=66nM // 4mzf.pdf (9-mer) +4q9m 2.06 2014 7.18 Kd=66nM // 4q9m.pdf (2ZW) +4rj5 3.10 2014 7.18 Ki=66nM // 4rj3.pdf (3QY) +7lpr 2.05 1993 7.18 Ki=66nM // 7lpr.pdf (4-mer) +1fcx 1.47 2000 7.19 Kd=64nM // 1fcx.pdf (184) +1gi4 1.37 2002 7.19 Ki=0.065uM // 1gi4.pdf (122) +1hsl 1.89 1994 7.19 Kd=0.064uM // 1hsl.pdf (HIS) +1idg NMR 2001 7.19 Kd=65nM // 1idg.pdf (18-mer) +1los 1.90 2002 7.19 Ki=64nM // 1los.pdf (UP6) +1lxh NMR 2002 7.19 Kd=65nM // 1lxg.pdf (19-mer) +1me3 1.20 2002 7.19 Ki=64.6nM // 1me3.pdf (P10) +1me7 2.15 2003 7.19 Ki=65nM // 1me7.pdf (RVP) +1me8 1.90 2003 7.19 Ki=65nM // 1me8.pdf (RVP) +1nu1 3.20 2003 7.19 Kd=64nM // 1ntk.pdf (QNO) +1nxy 1.60 2003 7.19 Ki=64nM // 1nxy.pdf (SM2) +1oiy 2.40 2004 7.19 IC50=64nM // 1oiy.pdf (N41) +1q7a 1.60 2004 7.19 Kd=64nM // 1q7a.pdf (OPB) +1w83 2.50 2005 7.19 IC50=0.065uM // 1w83.pdf (L11) +1z9y 1.66 2006 7.19 Ki=65nM // 1z9y.pdf (FUN) +2azb 2.03 2006 7.19 IC50=64nM // 2azb.pdf (8-mer) +2cmb 1.70 2006 7.19 IC50=65nM // 2cmb.pdf (F17) +2j4z 2.00 2006 7.19 IC50=65nM // 2j4z.pdf (626) +2j7h 1.95 2006 7.19 Kd=65nM // 2j7h.pdf (AZF) +2rip 2.90 2008 7.19 IC50=65nM // 2rip.pdf (34Q) +2vew 2.00 2007 7.19 IC50=64nM // 2veu.pdf (IZ3) +3arf 2.90 2011 7.19 Kd=64nM // 3arb.pdf (DB3) +3avz 2.46 2011 7.19 IC50=65nM // 3atw.pdf (6-mer) +3f19 1.13 2008 7.19 Kd=65.1nM // 3f15.pdf (HS6) +3f7b 2.05 2009 7.19 IC50=64nM // 3f7b.pdf (AG5) +3f7z 2.40 2009 7.19 IC50=65nM // 3f7z.pdf (34O) +3gdt 1.60 2009 7.19 Ki=64nM // 3gdt.pdf (UP6) +3ips 2.26 2010 7.19 Ki=64nM // 3ipq.pdf (O90) +3nsn 2.10 2010 7.19 Ki=65nM // 3nsn.pdf (TMX-CTO) +3o0j 1.95 2011 7.19 Ki=65nM // 3o0j.pdf (3OJ) +3qsd 1.30 2011 7.19 IC50=63.9nM // 3qsd.pdf (074) +3zqi 1.50 2011 7.19 Kd=64nM // 3zqf.pdf (16-mer) +4app 2.20 2012 7.19 Ki=0.064uM // 4app.pdf (N53) +4ega 2.70 2012 7.19 IC50=65nM // 4eg1.pdf (0P8) +4ehg 3.50 2013 7.19 IC50=64nM // 4ehe.pdf (RI9) +4jk6 2.20 2013 7.19 Ki=0.064uM // 4jk5.pdf (18-mer) +4obq 2.19 2014 7.19 IC50=65nM // 4obo.pdf (2QT) +4p90 2.49 2014 7.19 IC50=64nM // 4p90.pdf (2K0) +4py1 2.16 2014 7.19 IC50=64nM // 4py1.pdf (2YK) +4qy8 1.35 2015 7.19 Kd=64nM // 4qxt.pdf (19-mer) +4rwk 2.98 2015 7.19 Kd=64nM // 4rwj.pdf (66T) +5am7 1.96 2015 7.19 Kd=64.5nM // 5am6.pdf (38O) +5c8m 2.90 2015 7.19 Ki=64nM // 5c8k.pdf (4YW) +5dde 1.78 2015 7.19 IC50=65nM // 5dd9.pdf (5A0) +1s50 1.65 2005 7.20 Ki=0.063uM // 1s50.pdf (GLU) +1xqc 2.05 2005 7.20 IC50=63nM // 1xqc.pdf (AEJ) +2g8n 2.15 2006 7.20 Ki=63nM // 2g8n.pdf (F83) +2nsx 2.11 2006 7.20 IC50=0.063uM // 2nsx.pdf (IFM) +2pow 1.75 2007 7.20 Ki=63nM // 2pou.pdf (I7C) +2pqb 1.80 2008 7.20 Kd=63nM // 2pq9.pdf (GG9) +2xii 1.80 2010 7.20 Kd=63.3nM // 2xib.pdf (TA9) +3c79 2.48 2008 7.20 Kd=63nM // 3c79.pdf (IMI) +3eov 2.60 2008 7.20 Kd=63nM // 3eov.pdf (11-mer) +3hdn 3.10 2009 7.20 IC50=63nM // 3hdm.pdf (GMG) +3ig7 1.80 2009 7.20 IC50=63nM // 3ig7.pdf (EFP) +3k2f 1.98 2009 7.20 Ki=63nM // 3k2f.pdf (NKX) +3lzb 2.70 2011 7.20 IC50=63nM // 3lzb.pdf (ITI) +3mz6 2.00 2010 7.20 Ki=63nM // 3mz3.pdf (B3N) +3qcx 2.30 2011 7.20 IC50=63nM // 3qcq.pdf (3Q2) +4ark 2.60 2013 7.20 IC50=63nM // 4ark.pdf (M3K) +4f64 2.05 2012 7.20 IC50=63.1nM // 4f63.pdf (0S8) +4g8n 2.30 2012 7.20 Kd=63nM // 4g8m.pdf (G8M) +4igr 2.65 2013 7.20 Kd=63nM // 4igr.pdf (3ZA) +4msk 2.30 2013 7.20 IC50=63nM // 4msg.pdf (2C8) +4umn 1.99 2014 7.20 Kd=63.13nM // 4umn.pdf (13-mer) +1gsz 2.80 2003 7.21 IC50=61nM // 1gsz.pdf (R71) +1wun 2.40 2005 7.21 IC50=62nM // 1wun.pdf (P5B) +2pl0 2.80 2007 7.21 Kd=0.062uM // 2pl0.pdf (STI) +2q9m 2.05 2007 7.21 IC50=62nM // 2q9m.pdf (LK7) +2wo9 1.70 2009 7.21 IC50=62nM // 2wo8.pdf (068) +2x9f 1.75 2010 7.21 IC50=61nM // 2x9f.pdf (X9F) +2yek 1.98 2011 7.21 Kd=61.3nM // 2yek.pdf (EAM) +3br9 2.30 2008 7.21 IC50=0.062uM // 3br9.pdf (DEY) +3chr 2.20 2008 7.21 IC50=61nM // 3cho.pdf (4BS) +3f1a 1.25 2008 7.21 Kd=61.1nM // 3f15.pdf (HS7) +3gyn 2.15 2009 7.21 IC50=0.061uM // 3gyn.pdf (B42) +3if7 1.60 2010 7.21 Kd=61nM // 3if7.pdf (SPU) +3kga 2.55 2010 7.21 IC50=61nM // 3kga.pdf (LX9) +3odl 2.31 2011 7.21 Kd=61nM // 3odi.pdf (11-mer) +3s77 1.86 2011 7.21 Kd=61nM // 3s71.pdf (EVI) +3v7t 2.09 2012 7.21 Ki=62nM // 3v7t.pdf (0GX) +4a9s 2.66 2012 7.21 IC50=61nM // 4a9r.pdf (RU9) +4av5 1.40 2012 7.21 Kd=61.0nM // 4auy.pdf (FYZ) +4b73 2.50 2012 7.21 Kd=0.062uM // 4b6e.pdf (4VA) +4hw7 2.90 2013 7.21 IC50=0.062uM // 4hvs.pdf (64M) +4jmx 2.55 2013 7.21 Kd=62.1nM // 4jmx.pdf (IM2) +4mbj 3.60 2013 7.21 IC50=61nM // 4mbj.pdf (DFS) +4wz8 2.23 2014 7.21 IC50=62nM // 4wz8.pdf (3W7) +5bwc 2.45 2015 7.21 Ki=0.061uM // 5bwb.pdf (HBP) +1fvt 2.20 2001 7.22 IC50=60nM // 1fvt.pdf (106) +1gvx 1.00 2002 7.22 Ki=60nM // 1gvx.pdf (6-mer) +1lan 1.90 1995 7.22 Ki=60nM // 1lan.pdf (LEU) +1ll4 2.80 2002 7.22 Ki=60nM // 1ll4.pdf (3-mer) +1pxm 2.53 2004 7.22 Ki=0.06uM // 1pxm.pdf (CK5) +1py2 2.80 2004 7.22 IC50=0.06uM // 1py2.pdf (FRH) +1sw2 2.10 2004 7.22 Kd=60nM // 1sw2.pdf (BET) +1uk1 3.00 2004 7.22 IC50=60nM // 1uk1.pdf (FRQ) +2ci9 1.50 2006 7.22 Kd=60nM // 2ci9.pdf (12-mer) +2epn 1.61 2008 7.22 Ki=60nM // 2epn.pdf (NGT) +2er6 2.00 1991 7.22 Ki=60nM // 2er6.pdf (7-mer) +2fo4 2.70 2006 7.22 Kd=60nM // 2fo4.pdf (8-mer) +2fv9 2.02 2006 7.22 IC50=60nM // 2ddf.pdf (002) +2h6t 1.90 2007 7.22 Ki=60nM // 2h6t.pdf (IHN) +2hnc 1.55 2006 7.22 Ki=60nM // 2hnc.pdf (1SA) +2q3z 2.00 2007 7.22 Ki=60nM // 2q3z.pdf (7-mer) +2r7b 2.70 2008 7.22 IC50=0.06uM // 2r7b.pdf (253) +2rkn 1.60 2008 7.22 Kd=0.06uM // 2rkn.pdf (LP3) +2xng 2.60 2010 7.22 IC50=0.060uM // 2xne.pdf (A0H) +3csl 2.70 2009 7.22 Kd=0.06uM // 3csl.pdf (HEM) +3cy2 2.01 2008 7.22 IC50=60nM // 3cxw.pdf (MB9) +3cyu 1.70 2008 7.22 Kd=60nM // 3cyu.pdf (OCR) +3cyz 1.80 2009 7.22 Kd=60.0nM // 3cyz.pdf (9OD) +3dzt 1.80 2009 7.22 Kd=60.2nM // 3dye.pdf (EAH) +3hu2 2.85 2010 7.22 Kd=0.06uM // 3hu1.pdf (ATG) +3in3 2.00 2010 7.22 IC50=0.06uM // 3in3.pdf (472) +3k99 2.10 2010 7.22 Ki=60nM // 3k97.pdf (PFT) +3m35 2.20 2010 7.22 Ki=60nM // 3m35.pdf (M35) +3m96 1.40 2011 7.22 Kd=60nM // 3m96.pdf (E38) +3ma3 2.30 2010 7.22 IC50=60nM // 3ma3.pdf (01I) +3pcj 2.13 1998 7.22 Kd=0.06uM // 3pcj.pdf (INO) +3q8d 2.30 2011 7.22 Kd=0.06uM // 3q8d.pdf (10-mer) +3qem 3.00 2011 7.22 Kd=60nM // 3qel.pdf (QEM) +3uz5 1.90 2012 7.22 Ki=0.06uM // 3uxd.pdf (0CU) +3zov 2.10 2013 7.22 IC50=0.06uM // 3zkg.pdf (WZV) +4a9u 2.48 2012 7.22 IC50=60nM // 4a9r.pdf (A9U) +4ask 1.86 2012 7.22 IC50=60nM // 2xue.pdf (K0I) +4avg 2.20 2012 7.22 IC50=0.06uM // 4avg.pdf (SL6) +4cfe 3.02 2013 7.22 Kd=0.06uM // 4cfe.pdf (992) +4cra 1.80 2015 7.22 Ki=0.06uM // 4cr5.pdf (XJ8) +4gfm 2.30 2013 7.22 Ki=0.06uM // 4gfm.pdf (0X2) +4hxq 1.45 2013 7.22 IC50=60nM // 4hww.pdf (X8A) +4lte 2.71 2014 7.22 IC50=60nM // 4lte.pdf (5-mer) +4lyn 2.00 2013 7.22 IC50=0.06uM // 4lyn.pdf (1YG) +4nb6 2.85 2013 7.22 IC50=0.060uM // 4nb6.pdf (444) +4nxo 2.73 2015 7.22 IC50=0.06uM // 4ifh.pdf (2H7) +4o0y 2.20 2014 7.22 Ki=60nM // 4o0r.pdf (2OO) +4pis 2.10 2014 7.22 IC50=0.06uM // 4pid.pdf (3FU) +4qr5 1.41 2015 7.22 IC50=0.06uM // 4qr3.pdf (BNM) +4tmr 2.70 2015 7.22 IC50=60nM // 4tmr.pdf (99S) +5aen 1.86 2015 7.22 IC50=0.06uM // 5aen.pdf (DP8) +5aph 1.54 2015 7.22 IC50=0.06uM // 5aph.pdf (VYI) +1h37 2.80 2003 7.23 IC50=59nM // 1h37.pdf (R02) +1y91 2.15 2005 7.23 IC50=0.059uM // 1y91.pdf (CT9) +2cnh 1.80 2006 7.23 IC50=59nM // 2cnh.pdf (IZB) +3f8e 2.00 2009 7.23 Ki=59nM // 3f8e.pdf (TE1) +3n4l 2.70 2010 7.23 IC50=59nM // 3n4l.pdf (842) +4a4x 2.40 2012 7.23 IC50=0.059uM // 4a4x.pdf (JUP) +4avh 2.10 2012 7.23 Kd=59.5nM // 4auy.pdf (FK9) +4djx 1.50 2012 7.23 Ki=59nM // 4dju.pdf (0KQ) +4dt6 2.60 2012 7.23 IC50=59nM // 4dt6.pdf (6LI) +4lxd 1.90 2013 7.23 Ki=59nM // 4lvt.pdf (1XV) +4pyy 1.75 2015 7.23 Kd=59nM // 4pyx.pdf (V14) +1db4 2.20 1999 7.24 IC50=0.057uM // 1db4.pdf (8IN) +1etz 2.60 2000 7.24 Kd=58nM // 1etz.pdf (GAS) +1g2l 1.90 2001 7.24 Ki=57nM // 1g2l.pdf (T87) +1oyt 1.67 2003 7.24 Ki=0.057uM // 1oyt.pdf (FSN) +1y4z 2.00 2005 7.24 Ki=57nM // 1y4z.pdf (PCI) +2gnl 2.60 2006 7.24 IC50=58nM // 2gnl.pdf (H52) +2obo 2.60 2007 7.24 Ki=57nM // 2obo.pdf (HUD) +2p33 2.40 2007 7.24 IC50=57nM // 2p33.pdf (J07) +2psv 1.75 2007 7.24 Ki=58nM // 2psu.pdf (MUV) +2wi7 2.50 2009 7.24 IC50=58nM // 2wi1.pdf (2KL) +3biz 2.20 2007 7.24 IC50=58nM // 3bi6.pdf (61E) +3cbs 2.00 1999 7.24 IC50=58nM // 3cbs.pdf (R12) +3dpe 1.60 2009 7.24 IC50=57nM // 3dng.pdf (AXB) +3dpf 2.10 2009 7.24 IC50=57nM // 3dng.pdf (AXB) +3f2a 1.90 2009 7.24 IC50=57nM // 3f2a.pdf (985) +3ikg 1.86 2009 7.24 Ki=0.057uM // 3ikd.pdf (J8Z) +3kec 2.05 2010 7.24 IC50=58nM // 3kec.pdf (3KE) +3mww 2.80 2010 7.24 IC50=57nM // 3mww.pdf (BIW) +3n3g 1.60 2010 7.24 Ki=58nM // 3n3g.pdf (93N) +3o84 2.10 2010 7.24 Kd=58nM // 3o82.pdf (HTJ) +3o96 2.70 2010 7.24 IC50=58nM // 3o96.pdf (IQO) +3p3t 1.45 2011 7.24 Kd=57.91nM // 3p3r.pdf (3M3) +3qrk 2.30 2011 7.24 IC50=57nM // 3qri.pdf (9DP) +3uqr 3.06 2012 7.24 IC50=57.2nM // 3uqp.pdf (7-mer) +3w69 1.90 2013 7.24 IC50=58nM // 3w69.pdf (LTZ) +3wzk 2.30 2015 7.24 IC50=58nM // 3wzj.pdf (O23) +4azb 2.10 2013 7.24 Kd=57.69nM // 4az5.pdf (OAN) +4dwg 2.01 2013 7.24 IC50=58.0nM // 4dwb.pdf (0M8) +4fm7 1.56 2012 7.24 Kd=57nM // 4fm7.pdf (0UP) +4ha5 1.83 2012 7.24 Ki=58nM // 4h1e.pdf (13W) +4i32 2.30 2013 7.24 IC50=58nM // 4i31.pdf (17-mer) +4iq6 3.12 2013 7.24 Ki=58nM // 4iq6.pdf (IQ6) +4kn4 3.96 2013 7.24 IC50=57nM // 4kmu.pdf (1RL) +4mvx 2.55 2014 7.24 IC50=57nM // 4mvw.pdf (C13) +4o0z 2.05 2014 7.24 IC50=0.057uM // 4l4l.pdf (2RM) +4od9 1.90 2014 7.24 IC50=58nM // 4obz.pdf (2RZ) +4r75 1.28 2015 7.24 Kd=57nM // 4r73.pdf (S7P) +4uil 2.85 2015 7.24 Kd=58nM // 4uik.pdf (QI9) +4w5j 1.65 2014 7.24 Kd=57nM // 4w5j.pdf (AP5) +4y87 3.10 2015 7.24 IC50=58nM // 4y86.pdf (49E) +4ybs 1.83 2015 7.24 IC50=0.057uM // 4yab.pdf (4BK) +1ezf 2.15 2000 7.25 IC50=56nM // 1ezf.pdf (IN0) +1jet 1.20 1997 7.25 Kd=56nM // 1jet.pdf (3-mer) +1ke1 1.80 2001 7.25 Ki=56nM // 1ke1.pdf (3-mer) +1u59 2.30 2004 7.25 IC50=55.8nM // 1u59.pdf (STO) +1y2h 2.40 2005 7.25 IC50=0.056uM // 1y2h.pdf (6DE) +2ces 2.15 2006 7.25 Kd=56nM // 2ces.pdf (GIM) +2gbg 3.00 2006 7.25 Ki=56nM // 2gbg.pdf (1AD) +2ole 2.40 2008 7.25 Ki=56.2nM // 2ole.pdf (KR2) +2qbw 1.80 2008 7.25 Kd=56nM // 2qbw.pdf (8-mer) +3gcs 2.10 2009 7.25 Kd=56nM // 3gcp.pdf (BAX) +3mhl 1.90 2010 7.25 Kd=0.056uM // 3mhl.pdf (J71) +3p3r 1.25 2011 7.25 Kd=56.05nM // 3p3r.pdf (3M1) +3ua9 2.15 2012 7.25 IC50=56nM // 3u9y.pdf (IWR) +4gk3 1.90 2013 7.25 IC50=56nM // 4gk2.pdf (L87) +4og8 1.53 2014 7.25 IC50=56nM // 4og3.pdf (2SF) +4xx3 2.40 2015 7.25 Ki=56nM // 4xx3.pdf (70X) +1dhi 1.90 1994 7.26 Kd=55nM // 1dhi.pdf (MTX) +1i72 2.00 2001 7.26 IC50=55nM // 1i72.pdf (MAO) +1mrx 2.00 2003 7.26 Kd=55nM // 1mrx.pdf (K57) +1wv7 2.70 2005 7.26 IC50=55nM // 1wv7.pdf (5PI) +2f8i 1.54 2005 7.26 Kd=55nM // 2f8i.pdf (205) +2qzr 1.95 2007 7.26 Ki=55nM // 2qzr.pdf (S79) +2xib 2.20 2010 7.26 Kd=55.1nM // 2xib.pdf (DFU) +3arg 3.00 2011 7.26 Kd=55nM // 3arb.pdf (DB6) +3cz1 1.50 2009 7.26 Kd=55.0nM // 3cyz.pdf (NBB) +3gc5 1.40 2009 7.26 Ki=55nM // 3eos.pdf (2MQ) +3ifo 2.15 2009 7.26 Kd=54.5nM // 3ifl.pdf (7-mer) +3q4l 1.95 2011 7.26 Kd=55nM // 3q4j.pdf (6-mer) +3v3b 2.00 2012 7.26 Kd=55nM // 3v3b.pdf (16-mer) +3veu 1.52 2012 7.26 IC50=55nM // 3veu.pdf (0GO) +3vg1 1.77 2012 7.26 IC50=0.055uM // 3veu.pdf (0GT) +4d83 2.40 2012 7.26 IC50=0.055uM // 4d83.pdf (0GT) +4e1m 1.90 2012 7.26 IC50=55nM // 4e1m.pdf (TQ2) +4efg 1.58 2012 7.26 Kd=55nM // 4ede.pdf (RET) +4hw2 2.80 2013 7.26 Ki=0.055uM // 4hw2.pdf (19H) +4hys 2.42 2013 7.26 IC50=0.055uM // 4hys.pdf (1BJ) +4k0u 2.15 2013 7.26 Kd=55nM // 3uym.pdf (15-mer) +4lmu 2.38 2014 7.26 IC50=55nM // 4lmu.pdf (QUE) +4ly1 1.57 2013 7.26 Kd=0.0552uM // 4lxz.pdf (20Y) +3p5o 1.60 2010 7.26 Kd=55.2nM // 3p5o.pdf (EAM) +4nnr 1.98 2014 7.26 Kd=55nM // 4nnr.pdf (FK5) +4q9z 2.60 2014 7.26 IC50=55nM // 4q9s.pdf (PZW) +4zpg 2.00 2015 7.26 IC50=0.055uM // 4zpe.pdf (4QF) +1fdq 2.10 2001 7.27 Kd=53.4nM // 1fdq.pdf (HXA) +2igx 1.70 2006 7.27 IC50=54nM // 2igx.pdf (A1T) +2ity 3.42 2007 7.27 Kd=53.5nM // 2itn.pdf (IRE) +3fl8 2.29 2009 7.27 IC50=54nM // 3fl8.pdf (RAR) +3l3q 2.30 2010 7.27 Kd=53.2nM // 3l3q.pdf (15-mer) +3pvw 2.49 2011 7.27 IC50=54nM // 3psc.pdf (QRX) +4ery 1.30 2012 7.27 Kd=54nM // 4erq.pdf (14-mer) +4itp 1.70 2014 7.27 Ki=54nM // 4itp.pdf (1GD) +4j17 1.81 2013 7.27 IC50=54nM // 3zlq.pdf (1HQ) +4kn2 2.60 2013 7.27 Kd=54nM // 4kmz.pdf (LYA) +4l0l 2.10 2013 7.27 IC50=54nM // 4l0l.pdf (PFV) +4m6p 1.75 2013 7.27 IC50=54nM // 4lv9.pdf (20R) +4xit 1.86 2015 7.27 Ki=54nM // 4xip.pdf (40Z) +1b40 2.20 1999 7.28 Kd=53nM // 1b40.pdf (3-mer) +1hii 2.30 1995 7.28 Ki=53nM // 1hii.pdf (C20) +1kel 1.90 1996 7.28 Kd=52nM // 1kel.pdf (AAH) +1ppx NMR 2003 7.28 Kd=52nM // 1ppx.pdf (8OG) +1pun NMR 2003 7.28 Kd=52nM // 1pun.pdf (8OG) +1puq NMR 2003 7.28 Kd=52nM // 1puq.pdf (8OG) +1pus NMR 2003 7.28 Kd=52nM // 1pus.pdf (8OG) +1shc NMR 1997 7.28 Kd=53nM // 1shc.pdf (12-mer) +2ceq 2.14 2006 7.28 Ki=53nM // 2ceq.pdf (GIM) +2cgr 2.20 1994 7.28 Kd=53nM // 2cgr.pdf (GAS) +2pql 2.20 2007 7.28 Kd=53nM // 2pql.pdf (TSS) +2qhz 1.85 2008 7.28 Ki=53nM // 2qhy.pdf (MZ2) +2qoa 1.60 2008 7.28 Ki=52nM // 2qo8.pdf (MAJ) +2w1h 2.15 2009 7.28 IC50=52nM // 2w1c.pdf (L0H) +2yel 1.65 2011 7.28 Kd=52.5nM // 2yel.pdf (WSH) +3a6t 1.96 2009 7.28 Kd=52nM // 3a6s.pdf (8OG) +3fl5 2.30 2009 7.28 Ki=52nM // 3fl5.pdf (TXQ) +3iwy 1.93 2010 7.28 Kd=53nM // 3iwy.pdf (12-mer) +3k5d 2.90 2010 7.28 IC50=53nM // 3k5d.pdf (XLI) +3o7u 1.71 2011 7.28 Ki=52nM // 3o7u.pdf (O7U) +3sbh 1.65 2012 7.28 Kd=52nM // 3m2n.pdf (E65) +3u4o 1.77 2011 7.28 IC50=53nM // 3u4o.pdf (08E) +3u7l 2.01 2012 7.28 Ki=52.4nM // 3u7l.pdf (UDB) +3wcf 2.22 2014 7.28 IC50=0.053uM // 3wc9.pdf (BH8) +4alx 2.30 2012 7.28 Ki=52nM // 4alx.pdf (IZN) +4gq6 1.55 2012 7.28 Kd=53nM // 4gq3.pdf (12-mer) +4m2w 1.66 2013 7.28 Ki=52nM // 4m2r.pdf (ETS) +4puk 1.49 2014 7.28 Kd=52.4nM // 4puj.pdf (2WU) +4qjx 1.95 2015 7.28 Kd=52nM // 4qiy.pdf (WWO) +4r1e 1.98 2014 7.28 Kd=52nM // 4r1e.pdf (15-mer) +4ryl 2.10 2015 7.28 Kd=53nM // 4ryl.pdf (3ZG) +4xxs 1.86 2015 7.28 IC50=52nM // 4xxs.pdf (SI5) +5cap 2.40 2015 7.28 Ki=52nM // 5c8k.pdf (4ZH) +5cfb 3.04 2015 7.28 Kd=52nM // 5cfb.pdf (SY9) +1py5 2.30 2004 7.29 IC50=51nM // 1py5.pdf (PY1) +3ccz 1.70 2008 7.29 Kd=51.7nM // 3cct.pdf (5HI) +3hdz 1.80 2009 7.29 IC50=51nM // 3hdz.pdf (PD6) +3uoj 2.90 2012 7.29 Kd=51nM // 3unj.pdf (0C5) +4ciz 3.40 2014 7.29 Kd~51nM // 4ciz.pdf (RET) +4do4 1.40 2012 7.29 Ki=51nM // 4do4.pdf (DJN) +4iwz 1.60 2013 7.29 Ki=51nM // 4iwz.pdf (1GO) +4j0p 1.97 2013 7.29 IC50=51nM // 3zlq.pdf (1H8) +4pf3 1.10 2014 7.29 IC50=51nM // 4pf3.pdf (HFN) +4yv2 2.17 2015 7.29 IC50=0.051uM // 4yv0.pdf (4K3) +1ej4 2.25 2000 7.30 Kd=50nM // 1ej4.pdf (17-mer) +1nhg 2.43 2003 7.30 Ki=0.05uM // 1nhg.pdf (TCL) +1nj5 2.80 2003 7.30 Ki=50nM // 1nj5.pdf (P5A) +1nju 2.70 2003 7.30 IC50<0.05uM // 1nju.pdf (6-mer) +1nkm 2.70 2003 7.30 IC50<0.05uM // 1nkm.pdf (6-mer) +1nqc 1.80 2003 7.30 Ki=50nM // 1nqc.pdf (C4P) +1o3h 1.53 2003 7.30 Ki=0.05uM // 1o3h.pdf (907) +1o3i 1.51 2003 7.30 Ki=0.05uM // 1o3i.pdf (907) +1opi NMR 2004 7.30 Kd=50nM // 1o0p.pdf (13-mer) +1oqp NMR 2003 7.30 Kd=50nM // 1oqp.pdf (19-mer) +1qtn 1.20 2000 7.30 IC50=50nM // 1qtn.pdf (5-mer) +1sw1 1.90 2004 7.30 Kd=50nM // 1sw1.pdf (PBE) +1tmn 1.90 1989 7.30 Ki=50nM // 1tmn.pdf (3-mer) +1xdg 2.10 2004 7.30 IC50=0.05uM // 1xdg.pdf (AB8) +1xmy 2.40 2004 7.30 IC50=50.12nM // 1xmy.pdf (ROL) +1zge 1.65 2006 7.30 Ki=50nM // 1zge.pdf (SDA) +2a0c 1.95 2006 7.30 IC50=50nM // 2a0c.pdf (CK9) +2aq9 1.80 2006 7.30 Ki=50nM // 2aq9.pdf (15-mer) +2b7f 2.60 2005 7.30 Ki=50nM // 2b7f.pdf (10-mer) +2f4b 2.07 2006 7.30 IC50=0.05uM // 2f4b.pdf (EHA) +2fwz 2.10 2006 7.30 IC50=50nM // 2fwz.pdf (H71) +2i3i 2.30 2006 7.30 Ki=0.05uM // 2i3i.pdf (618) +2obj 2.50 2007 7.30 IC50=0.05uM // 2obj.pdf (VRV) +2p59 2.90 2008 7.30 Ki=0.05uM // 2p59.pdf (GG4) +2qi1 2.00 2008 7.30 Ki=50nM // 2qhy.pdf (MZ4) +2uxi 2.50 2007 7.30 Kd=0.05uM // 2uxh.pdf (G50) +2vvn 1.85 2008 7.30 Kd=50nM // 2vvn.pdf (NHT) +2xae 2.60 2011 7.30 Ki<50.0nM // 2x2r.pdf (2XA) +2xx2 1.85 2011 7.30 IC50=0.05uM // 2xx2.pdf (13C) +3c52 2.30 2008 7.30 Ki=0.05uM // 3c52.pdf (PGH) +3hmv 2.23 2010 7.30 IC50=50.12nM // 3hmv.pdf (HBT) +3i6z 2.19 2010 7.30 IC50=0.05uM // 3i6m.pdf (G6X) +3l9m 1.90 2011 7.30 IC50=50nM // 3l9l.pdf (L9M) +3n0n 1.50 2011 7.30 Ki=50nM // 3mzc.pdf (P9B) +3oof 2.29 2011 7.30 IC50=50nM // 3oof.pdf (OOF) +3qtz 2.00 2012 7.30 IC50=0.05uM // 3qqk.pdf (X42) +3r16 1.60 2011 7.30 Ki=50nM // 3r16.pdf (5UN) +3s8x 1.30 2012 7.30 Kd=0.05uM // 3m2n.pdf (E59) +3t0w 1.50 2012 7.30 Kd=50nM // 3t0v.pdf (DIW) +4a1w 2.50 2011 7.30 Ki=50nM // 4a1u.pdf (19-mer) +4b1j 2.08 2012 7.30 Kd=50.0nM // 4a0d.pdf (A1R) +4bic 2.62 2013 7.30 IC50=50.12nM // 4bf2.pdf (IE4) +4bo1 2.20 2013 7.30 IC50=0.05uM // 4bnt.pdf (NKH) +4bo2 1.90 2013 7.30 IC50=0.05uM // 4bnt.pdf (36K) +4cbt 3.03 2013 7.30 IC50=0.05uM // 4cbt.pdf (9F4) +4cl9 1.40 2014 7.30 IC50=0.05uM // 4cl9.pdf (IES) +4dpt 2.19 2012 7.30 Ki=50nM // 4dpt.pdf (FM0) +4dpu 1.90 2012 7.30 Ki=50nM // 4dpt.pdf (FM0) +4j24 2.10 2013 7.30 Ki<0.05uM // 4j24.pdf (19-mer) +4kai 2.30 2013 7.30 IC50=50nM // 4kai.pdf (1PV) +4kpx 2.21 2014 7.30 IC50=0.05uM // 4knr.pdf (1SE) +4mot 1.75 2013 7.30 IC50=50nM // 4mot.pdf (2B7) +4qiy 1.30 2015 7.30 Kd=50nM // 4qiy.pdf (WWX) +4qyy 1.65 2014 7.30 Kd=0.05uM // 4qyy.pdf (3G7) +4rg0 2.50 2014 7.30 IC50=50nM // 4rfy.pdf (3P0) +4riu 1.65 2015 7.30 Ki=50nM // 4riu.pdf (3QR) +4sga 1.80 1991 7.30 Ki=50nM // 4sga.pdf (5-mer) +4uiw 1.73 2015 7.30 IC50=50nM // 4uit.pdf (H1B) +4uix 1.58 2015 7.30 IC50=50.1nM // 4uit.pdf (TVU) +4zla 1.90 2015 7.30 IC50=49.9nM // 4zla.pdf (BES) +5a14 2.00 2015 7.30 Kd=50nM // 5a14.pdf (LQ5) +6lpr 2.10 1993 7.30 Ki=50nM // 6lpr.pdf (4-mer) +1o1s 2.30 2003 7.31 Ki=49nM // 1o1s.pdf (1NH) +2pj6 1.60 2008 7.31 IC50=49nM // 2piy.pdf (059) +3mxf 1.60 2010 7.31 Kd=49nM // 3mxf.pdf (JQ1) +3qt7 2.20 2011 7.31 Kd=49nM // 3qt6.pdf (FM0) +3uod 2.50 2012 7.31 Kd=49nM // 3unj.pdf (0C3) +3uqp 1.77 2012 7.31 IC50=48.8nM // 3uqp.pdf (8-mer) +3vhu 2.11 2011 7.31 IC50=49nM // 3vhu.pdf (SNL) +3zxv 2.26 2012 7.31 IC50=0.049uM // 3zxr.pdf (MXI) +4d88 1.70 2012 7.31 IC50=0.049uM // 3veu.pdf (BXQ) +4j1c 2.01 2013 7.31 IC50=49nM // 3zlq.pdf (1HO) +4ksq 3.30 2013 7.31 IC50=49nM // 4ksp.pdf (1SW) +4m84 2.00 2013 7.31 IC50=49nM // 4m84.pdf (21E) +4n4t 2.31 2013 7.31 IC50=49nM // 4n4t.pdf (2GV) +4nyf 1.90 2014 7.31 Kd=49nM // 4nyf.pdf (4BI) +1a9u 2.50 1999 7.32 IC50=0.048uM // 1a9u.pdf (SB2) +1g5s 2.61 2001 7.32 IC50=48nM // 1g5s.pdf (I17) +1jut 2.70 2001 7.32 Ki=47.7nM // 1jut.pdf (LYD) +1owj 3.10 2003 7.32 Ki=48.0nM // 1owj.pdf (155) +1qf1 2.00 1999 7.32 Ki=48nM // 1qf1.pdf (TI1) +1xh6 1.90 2005 7.32 Kd=48nM // 1xh6.pdf (R94) +1ydt 2.30 1997 7.32 Ki=48nM // 1ydt.pdf (IQB) +2j7e 2.19 2006 7.32 Kd=48nM // 2j7e.pdf (GI2) +3cp9 2.50 2008 7.32 IC50=0.048uM // 3cp9.pdf (C19) +3ipu 2.40 2010 7.32 Ki=48nM // 3ipq.pdf (O40) +3kv2 1.55 2009 7.32 Kd=47.51nM // 3kv2.pdf (NNH) +3m6q 2.40 2011 7.32 Kd=48nM // 3m6q.pdf (BB2) +3mnu 1.80 2010 7.32 Ki=48nM // 3mnu.pdf (BON) +3nnu 2.40 2010 7.32 IC50=48nM // 3nnu.pdf (EDB) +3ogm 3.34 2010 7.32 Kd=48nM // 3ogk.pdf (OGK) +3pj1 2.00 2011 7.32 IC50=48nM // 3pix.pdf (LHL) +3pww 1.22 2011 7.32 Ki=48nM // 3ms3.pdf (ROC) +4c9x 1.20 2014 7.32 Kd=48nM // 4c9w.pdf (VHS) +4j8m 1.85 2014 7.32 IC50=48nM // 4j8m.pdf (CJ5) +4jpe 1.80 2013 7.32 IC50=48nM // 4joo.pdf (1M7) +4qj0 1.55 2015 7.32 Kd=48nM // 4qiy.pdf (WWX) +4rrn 1.80 2014 7.32 IC50=48nM // 4r5n.pdf (3UW) +5d1j 1.80 2015 7.32 IC50=48nM // 5d1j.pdf (56H) +1fe3 2.80 2001 7.33 Kd=46.7nM // 1fe3.pdf (OLI) +2ank 2.46 2006 7.33 IC50=47.3nM // 2ank.pdf (N12) +2j2u 1.90 2006 7.33 Ki=47nM // 2j2u.pdf (GSQ) +2r2m 2.10 2008 7.33 Ki=47.1nM // 2r2m.pdf (I50) +2vu3 1.85 2008 7.33 IC50=47nM // 2vta.pdf (LZE) +3dhk 1.73 2009 7.33 Ki=47nM // 2zc9.pdf (23U) +3gjd 2.00 2009 7.33 Kd=46.8nM // 3gjc.pdf (LEU) +3ivh 1.80 2010 7.33 IC50=47nM // 3ivh.pdf (1LI) +3tkh 1.79 2012 7.33 IC50=47nM // 3tkh.pdf (07S) +4ayq 1.10 2013 7.33 Kd=47nM // 4ayp.pdf (MVL) +4az2 2.60 2012 7.33 Ki=0.047uM // 4ax9.pdf (9MU) +4fyo 1.40 2013 7.33 IC50=47nM // 4fyn.pdf (0VF) +4knb 2.40 2014 7.33 IC50=0.047uM // 4knb.pdf (1RU) +4mao 2.60 2014 7.33 IC50=47nM // 4mao.pdf (28D) +4q4i 2.31 2015 7.33 IC50=0.047uM // 4q4e.pdf (4-mer) +4wsj 1.64 2014 7.33 IC50=46.8nM // 4wsj.pdf (3U3) +1uw6 2.20 2004 7.34 Kd=45.2nM // 1uw6.pdf (NCT) +1y2a 2.20 2005 7.34 Kd=45.8nM // 1y2a.pdf (10-mer) +2dxs 2.20 2006 7.34 IC50=46nM // 2dxs.pdf (JTP) +2ea4 2.35 2008 7.34 IC50=46nM // 2ea2.pdf (F79) +2fgi 2.50 1999 7.34 Ki=45.2nM // 2fgi.pdf (PD1) +2gv6 2.10 2006 7.34 Ki=46nM // 2gv6.pdf (730) +2hk5 2.00 2006 7.34 IC50=46nM // 2hk5.pdf (1BM) +2vvs 2.24 2008 7.34 Ki=46nM // 2vvs.pdf (OAN) +2ydw 1.90 2011 7.34 Kd=46.0nM // 2ydw.pdf (WSH) +3f7i 1.90 2009 7.34 Ki=46nM // 3f7g.pdf (G13) +3znc 2.80 1999 7.34 IC50=45.3nM // 3znc.pdf (BZ1) +4eg7 2.75 2012 7.34 IC50=46nM // 4eg1.pdf (0P4) +4fi9 3.05 2012 7.34 Kd=45.6nM // 4fi9.pdf (14-mer) +4mnp 2.50 2014 7.34 Kd=45.5nM // 4mmp.pdf (SLB) +4nhc 2.91 2014 7.34 IC50=46nM // 4ngh.pdf (17-mer) +4qqc 2.40 2014 7.34 IC50=45.3nM // 4qqc.pdf (37O) +5aag 2.85 2015 7.34 IC50=0.046uM // 5aad.pdf (6F2) +1bqm 3.10 1999 7.35 IC50=0.045uM // 1bqm.pdf (HBY) +1exv 2.40 2000 7.35 IC50=45nM // 1exv.pdf (700) +1gmy 1.90 2002 7.35 IC50=45nM // 1gmy.pdf (3-mer) +1ke2 2.00 2001 7.35 Ki=45nM // 1ke2.pdf (3-mer) +1mhw 1.90 2002 7.35 Ki=45nM // 1mhw.pdf (5-mer) +1qkb 1.80 1999 7.35 Kd=45nM // 1qkb.pdf (3-mer) +1ttm 1.95 2004 7.35 Kd=45nM // 1ttm.pdf (667) +2g9x 2.50 2006 7.35 IC50=45nM // 2g9x.pdf (NU5) +2vrx 1.86 2008 7.35 IC50=45nM // 2vrx.pdf (447) +2wih 2.50 2009 7.35 IC50=45nM // 2wih.pdf (P48) +2yq6 1.80 2012 7.35 Kd=45nM // 2yq6.pdf (19-mer) +3c1x 2.17 2008 7.35 IC50=0.045uM // 3c1x.pdf (CKK) +3lrh 2.60 2011 7.35 Kd=45nM // 3lrh.pdf (14-mer) +3qi2 2.80 2012 7.35 Kd=45nM // 3qe0.pdf (36-mer) +3rtf 1.70 2011 7.35 Ki=45nM // 3rtf.pdf (CWD) +3s6t 2.30 2012 7.35 Ki=45nM // 3s6t.pdf (OAN) +3su2 1.50 2012 7.35 Ki=44.8nM // 3su0.pdf (TSV) +3zdh 2.20 2013 7.35 Ki=45nM // 3zdg.pdf (XRS) +4bj9 2.05 2013 7.35 IC50=45nM // 4bj9.pdf (UHB) +4jib 1.72 2013 7.35 IC50=45nM // 4jib.pdf (1L6) +4mw5 2.35 2014 7.35 IC50=45nM // 4mvw.pdf (415) +4mzf 2.10 2014 7.35 Kd=45nM // 4mzf.pdf (9-mer) +4pm0 2.10 2014 7.35 IC50=45nM // 4pm0.pdf (32V) +4z93 1.27 2015 7.35 Kd=44.6nM // 4z93.pdf (4LD) +1k6p 2.20 2002 7.36 Kd=44nM // 1k6p.pdf (XN3) +1swg 1.80 1998 7.36 Kd=43.9nM // 1swg.pdf (BTN) +2g1q 2.51 2006 7.36 IC50=44nM // 2g1q.pdf (N9H) +2vtt 1.68 2008 7.36 IC50=44nM // 2vta.pdf (LZD) +2wot 1.85 2009 7.36 IC50=44nM // 2wot.pdf (ZZG) +3ejt 1.35 2009 7.36 IC50=44nM // 3ejp.pdf (HN6) +3ft2 1.80 2009 7.36 IC50=44nM // 3ft2.pdf (9-mer) +3ft3 1.95 2009 7.36 IC50=44nM // 3ft2.pdf (9-mer) +4an9 2.80 2012 7.36 IC50=44nM // 4an9.pdf (2P7) +4ca7 1.82 2013 7.36 Ki=44nM // 4ca5.pdf (3EF) +4ewo 1.80 2012 7.36 IC50=44nM // 4ewo.pdf (996) +4gu6 1.95 2013 7.36 Kd=44nM // 4gu6.pdf (10N) +4ivs 2.64 2013 7.36 IC50=0.044uM // 4ivs.pdf (VSI) +4ntj 2.62 2014 7.36 Ki=43.9nM // 4ntj.pdf (AZJ) +4q6d 1.12 2014 7.36 Kd=43.5nM // 4q6d.pdf (WW3) +4xmb 2.43 2015 7.36 Kd=44nM // 4xmb.pdf (41P) +4xuz 1.50 2015 7.36 Ki=0.044uM // 4xux.pdf (4D6) +4xx4 2.40 2015 7.36 Ki=44nM // 4xx4.pdf (70Y) +5clm 2.61 2015 7.36 IC50=44nM // 5clm.pdf (52K) +5fl6 1.95 2015 7.36 Ki=43.6nM // 5fl4.pdf (Y0R) +1b51 1.80 1999 7.37 Kd=43nM // 1b51.pdf (3-mer) +1cnx 1.90 1995 7.37 Kd=43nM // 1cnx.pdf (EG2) +1fao 1.80 2000 7.37 Kd=0.043uM // 1fao.pdf (ITS) +1qf5 2.00 1999 7.37 IC50=0.043uM // 1qf5.pdf (RPL) +1rwx 1.85 2004 7.37 Ki=43nM // 1rww.pdf (YBH) +1yvh 2.05 2005 7.37 Kd=43nM // 1yvh.pdf (13-mer) +2aw1 1.46 2006 7.37 Ki=43nM // 2aw1.pdf (COX) +2fm5 2.03 2006 7.37 IC50=43nM // 2fm5.pdf (M99) +2pr9 2.51 2008 7.37 Kd=42.2nM // 2pr9.pdf (10-mer) +2vey 2.20 2007 7.37 IC50=43nM // 2veu.pdf (IZ5) +2xni 3.30 2011 7.37 IC50=43nM // 2xni.pdf (TR8) +2y71 1.50 2011 7.37 Ki=42.5nM // 2y71.pdf (CB6) +3dp4 2.11 2008 7.37 Kd=43nM // 3dp4.pdf (AMQ) +3f7g 2.30 2009 7.37 Ki=43nM // 3f7g.pdf (389) +3fw3 1.72 2009 7.37 IC50=43nM // 3f7b.pdf (ETS) +3m11 2.75 2011 7.37 IC50=43nM // 3m11.pdf (AKI) +3m5e 1.70 2010 7.37 Kd=0.043uM // 3m5e.pdf (JDR) +3q43 1.80 2011 7.37 Ki=43nM // 3q43.pdf (D66) +3rti 2.80 2011 7.37 Ki=0.043uM // 1fmp.pdf (FMP) +3rwe 2.40 2012 7.37 IC50=43nM // 3rwc.pdf (9-mer) +4eg6 2.90 2012 7.37 IC50=43nM // 4eg1.pdf (0P5) +4nxs 2.55 2014 7.37 IC50=0.043uM // 4nxs.pdf (2OZ) +4oti 1.93 2014 7.37 IC50=43nM // 4otg.pdf (MI1) +4pp9 2.58 2014 7.37 Ki=43nM // 4pp9.pdf (2VT) +4xtt 2.71 2015 7.37 Kd=43.1nM // 4xtt.pdf (2BA) +5d12 3.00 2015 7.37 IC50=0.043uM // 5d10.pdf (G97) +1bxq 1.41 1998 7.38 Ki=42nM // 1bxq.pdf (PP8) +1csr 1.70 1995 7.38 Ki=42nM // 1csr.pdf (FAM) +1qf0 2.20 1999 7.38 Ki=42nM // 1qf0.pdf (TI2) +1t13 2.90 2005 7.38 Kd=0.042uM // 1t13.pdf (INI) +2np8 2.25 2006 7.38 IC50=42nM // 2np8.pdf (CC3) +2qi0 2.10 2008 7.38 Ki=42nM // 2qhy.pdf (MZ3) +3cqw 2.00 2008 7.38 IC50=42nM // 3cqu.pdf (CQW) +3dbd 3.05 2008 7.38 IC50=42nM // 3dbc.pdf (3FR) +3krw 2.90 2010 7.38 IC50=42nM // 3krw.pdf (BA1) +3krx 3.10 2010 7.38 IC50=42nM // 3krw.pdf (BA1) +3lpb 2.00 2010 7.38 IC50=42nM // 3lpb.pdf (NVB) +3oli 1.50 2011 7.38 Ki=41.6nM // 3old.pdf (7-mer) +3uvu 2.38 2012 7.38 Kd=42nM // 3uvu.pdf (19-mer) +3v4v 3.10 2012 7.38 IC50=42nM // 3v4v.pdf (0DU) +4ede 1.40 2012 7.38 Kd=42nM // 4ede.pdf (RET) +4gd6 1.53 2013 7.38 Ki=0.042uM // 4gd6.pdf (17K) +4hfp 2.40 2013 7.38 Kd=42nM // 4hfp.pdf (15U) +4o07 1.86 2014 7.38 Ki=42nM // 4o04.pdf (FGH) +4rvl 1.85 2015 7.38 IC50=41.7nM // 4rvk.pdf (3XL) +4x7h 2.00 2015 7.38 IC50=42nM // 4x7h.pdf (3Z2) +5ceq 1.91 2015 7.38 Ki=0.042uM // 5ceo.pdf (50F) +1b11 1.90 1998 7.39 Ki=41nM // 1b11.pdf (INT) +1d3p 2.10 2000 7.39 Kd=41nM // 1d3p.pdf (BT3) +1fax 3.00 1997 7.39 Ki=41nM // 1fax.pdf (DX9) +1ilh 2.76 2001 7.39 Kd=41nM // 1ilh.pdf (SRL) +1jd6 2.70 2001 7.39 Kd=0.041uM // 1jd6.pdf (8-mer) +1xoe 2.20 2005 7.39 IC50=41nM // 1xoe.pdf (ABX) +2ddf 1.70 2006 7.39 IC50=41nM // 2ddf.pdf (INN) +2ei6 2.30 2008 7.39 IC50=41nM // 2ei6.pdf (D92) +2f9u 2.60 2006 7.39 Ki=0.041uM // 2f9u.pdf (5NH) +2gm9 2.30 2007 7.39 IC50=41nM // 2gj4.pdf (3TH) +2hzn 2.70 2007 7.39 IC50=41nM // 2hyy.pdf (KIN) +2hzy 1.35 2006 7.39 Ki=41nM // 2hzy.pdf (DHJ) +2qhr 2.00 2008 7.39 Kd=41nM // 2qhr.pdf (11-mer) +2upj 3.00 1996 7.39 Ki=0.041uM // 2upj.pdf (U02) +3ds9 1.76 2008 7.39 Ki=41nM // 3ds9.pdf (8-mer) +3e90 2.45 2009 7.39 Ki=41nM // 3e90.pdf (NKK) +3eq9 2.47 2009 7.39 IC50=41nM // 3eq7.pdf (X97) +3fqs 2.10 2009 7.39 IC50=41nM // 3fqe.pdf (585) +3hhu 1.59 2009 7.39 IC50=41nM // 3hhu.pdf (819) +3mna 1.50 2011 7.39 Ki=41nM // 3mna.pdf (DWH) +3otq 3.00 2010 7.39 IC50=41nM // 3otq.pdf (MZL) +3p5l 1.50 2011 7.39 Ki=40.8nM // 3p58.pdf (IT5) +3sh1 2.90 2011 7.39 Ki=41nM // 3sh1.pdf (MLK) +3vi7 2.00 2012 7.39 IC50=40.4nM // 3vi5.pdf (CBD) +4acu 1.75 2012 7.39 IC50=40.7nM // 4acu.pdf (QN7) +4jbp 2.45 2013 7.39 IC50=41nM // 4jbo.pdf (YPH) +4ln7 1.73 2013 7.39 IC50=41nM // 4ln7.pdf (1ZQ) +4na9 2.24 2014 7.39 Ki=41nM // 4na7.pdf (1T7) +4x7j 2.30 2015 7.39 IC50=41nM // 4x7h.pdf (3Z1) +1b55 2.40 1999 7.40 Kd=40nM // 1b55.pdf (ITS) +1drj 2.50 1995 7.40 Kd=0.040uM // 1drj.pdf (RIP) +1f8c 1.70 2001 7.40 Ki=0.04uM // 1f8c.pdf (4AM) +1g2m 3.02 2001 7.40 Ki=40nM // 1g2m.pdf (R11) +1hkk 1.85 2004 7.40 IC50=40nM // 1hkk.pdf (3-mer) +1k1m 2.20 2001 7.40 Kd=40nM // 1k1m.pdf (FD4) +1oar 2.22 2004 7.40 Kd=40nM // 1oar.pdf (AZN) +1owh 1.61 2003 7.40 Ki=40nM // 1owh.pdf (239) +1p04 2.55 1990 7.40 Ki=40nM // 1p04.pdf (4-mer) +1q4l 2.77 2003 7.40 Kd=40nM // 1q4l.pdf (679) +1r6n 2.40 2004 7.40 Kd=40nM // 1r6n.pdf (434) +1xn3 2.00 2005 7.40 Ki=40nM // 1xn2.pdf (14-mer) +1y3g 2.10 2006 7.40 Ki=40nM // 1y3g.pdf (3-mer) +1zoe 1.77 2005 7.40 Ki=40nM // 1zoe.pdf (K25) +2bpy 1.90 1999 7.40 Ki=39.8nM // 2bpy.pdf (3IN) +2er9 2.20 1991 7.40 Ki=40nM // 2er9.pdf (8-mer) +2i3h 1.62 2006 7.40 Ki=0.04uM // 2i3h.pdf (4-mer) +2mov NMR 2014 7.40 Kd=40nM // 2mov.pdf (IOR) +2o9i 2.80 2007 7.40 IC50=40nM // 2o9i.pdf (444) +2rc9 1.96 2008 7.40 IC50=0.04uM // 2rc9.pdf (1AC) +2vj7 1.60 2008 7.40 IC50=40nM // 2vie.pdf (VG6) +2vwx 1.65 2008 7.40 IC50=0.04uM // 2vwx.pdf (7X4) +2wxm 2.80 2010 7.40 IC50=40nM // 2wxf.pdf (ZZM) +2xtn 1.90 2010 7.40 Kd=40nM // 2xtm.pdf (GTP) +2xuz 1.90 2011 7.40 Kd=0.04uM // 2xuz.pdf (EB4) +2zy1 1.78 2009 7.40 Ki=0.04uM // 2zy1.pdf (830) +3ctq 1.95 2008 7.40 IC50=40nM // 3ctq.pdf (337) +3ddu 1.56 2008 7.40 IC50=40nM // 3ddu.pdf (552) +3dei 2.80 2008 7.40 IC50=40nM // 3deh.pdf (RXB) +3dog 2.70 2008 7.40 IC50=0.04uM // 3dog.pdf (NNN) +3f18 1.13 2008 7.40 Kd=39.5nM // 3f15.pdf (HS5) +3fyk 3.50 2009 7.40 IC50=0.04uM // 3fyj.pdf (B98) +3hdm 2.60 2009 7.40 IC50=40nM // 3hdm.pdf (MMG) +3inf 1.85 2010 7.40 IC50=0.04uM // 3ind.pdf (X45) +3kf7 2.00 2009 7.40 IC50=40nM // 3kf7.pdf (L9G) +3lcd 2.50 2010 7.40 IC50=40nM // 3lcd.pdf (BDY) +3m17 2.60 2010 7.40 Kd=40nM // 3m17.pdf (15-mer) +3mpe 2.25 2010 7.40 IC50=40nM // 3mpe.pdf (N2A) +3pj8 1.96 2011 7.40 IC50=0.04uM // 3pj8.pdf (404) +3re4 2.00 2012 7.40 Kd=40nM // 3re4.pdf (TO1) +3rlq 1.90 2011 7.40 Ki=40nM // 3rlp.pdf (3RQ) +3rwh 2.60 2012 7.40 IC50=40nM // 3rwc.pdf (8-mer) +3s3m 2.49 2011 7.40 IC50=40nM // 3s3m.pdf (DLU) +3up2 2.30 2012 7.40 Kd=40nM // 3unj.pdf (0C8) +3v5q 2.20 2012 7.40 IC50=0.04uM // 3v5q.pdf (0F4) +3vha 1.39 2012 7.40 Kd=40nM // 3vha.pdf (VHA) +3zi0 1.90 2013 7.40 Kd=0.04uM // 3zhx.pdf (FM8) +4a7b 2.20 2011 7.40 IC50=39.8nM // 4a7b.pdf (3W4) +4fse 2.65 2012 7.40 Ki=40nM // 4fse.pdf (0VA) +4hgt 1.80 2012 7.40 IC50=0.04uM // 4hgt.pdf (15G) +4idv 2.90 2013 7.40 IC50=0.04uM // 4idt.pdf (13V) +4j1i 2.05 2013 7.40 IC50=40nM // 3zlq.pdf (1HH) +4jyt 2.00 2014 7.40 Ki=0.04uM // 4jyt.pdf (N4A) +4jzi 2.00 2014 7.40 Ki=0.04uM // 4jzi.pdf (N4C) +4k2f 1.99 2014 7.40 IC50=0.04uM // 4k2f.pdf (A08) +4k69 1.50 2013 7.40 IC50=0.04uM // 4k2y.pdf (1P9) +4kn0 2.10 2013 7.40 Kd=40nM // 4kmz.pdf (MTX) +4len 1.50 2014 7.40 Ki=0.04uM // 4len.pdf (2GK) +4lv1 1.74 2014 7.40 Ki=0.04uM // 4lv0.pdf (NL9) +4oty 2.35 2014 7.40 IC50=0.04uM // 4oty.pdf (LUR) +4qjo 1.80 2015 7.40 Kd=40nM // 4qiy.pdf (V1F) +4rab 2.26 2015 7.40 Ki=0.04uM // 4rab.pdf (3L3) +4rfz 1.17 2014 7.40 IC50=40nM // 4rfy.pdf (3OV) +4rrv 1.41 2014 7.40 Kd=40nM // 4rqk.pdf (15-mer) +4rz1 2.60 2015 7.40 IC50=0.04uM // 4rz1.pdf (3ZN) +4twc 1.70 2014 7.40 IC50=0.040uM // 4twc.pdf (37J) +4whh 1.90 2014 7.40 IC50=0.04uM // 4rcp.pdf (5-mer) +4wx7 2.40 2015 7.40 IC50=0.04uM // 4wx4.pdf (3VJ) +4x0u 1.95 2015 7.40 Ki=0.04uM // 4x0u.pdf (3W9) +4z83 1.80 2015 7.40 Ki=40nM // 4z83.pdf (4L7) +5apj 2.08 2015 7.40 IC50=0.04uM // 5aph.pdf (76E) +5cf4 2.38 2015 7.40 IC50=40nM // 5cf4.pdf (50Y) +1cpi 2.05 1996 7.41 IC50=39nM // 1cpi.pdf (9-mer) +1dwc 3.00 1994 7.41 Ki=39nM // 1dwc.pdf (MIT) +1ik4 2.00 2001 7.41 Ki=39nM // 1ik4.pdf (PGH) +1veb 2.89 2005 7.41 IC50=39nM // 1veb.pdf (I05) +1ym4 2.25 2006 7.41 IC50=0.039uM // 1ym4.pdf (AMK) +2fjn 2.20 2006 7.41 IC50=39nM // 2fjm.pdf (073) +2gd8 1.46 2007 7.41 IC50=39nM // 2gd8.pdf (PO1) +2q2a 1.79 2008 7.41 Kd=0.039uM // 2pvu.pdf (ARG) +2yi5 2.50 2012 7.41 Kd=39nM // 2yi0.pdf (YI5) +2zzu 2.50 2009 7.41 IC50=39nM // 2zzu.pdf (359) +3bgm 1.60 2008 7.41 IC50=38.5nM // 3bgm.pdf (9-mer) +3cst 3.20 2008 7.41 IC50=0.039uM // 3csf.pdf (E52) +3efj 2.60 2008 7.41 Ki=39nM // 3efj.pdf (MT3) +3s5y 2.10 2012 7.41 Ki=39.1nM // 3s5y.pdf (DGJ) +3u4r 2.00 2011 7.41 IC50=39nM // 3u4o.pdf (08F) +3uo5 2.70 2012 7.41 Kd=39nM // 3unj.pdf (0BX) +3zns 2.45 2013 7.41 Ki=39nM // 3znr.pdf (NU7) +4j21 1.93 2013 7.41 Kd=39nM // 3w51.pdf (AJ6) +4jvb 1.75 2013 7.41 Kd=39nM // 4jv6.pdf (1M0) +4l2x 2.55 2014 7.41 IC50=39nM // 4jvj.pdf (YL2) +4mw0 2.20 2014 7.41 IC50=39nM // 4mvw.pdf (392) +4p5z 2.00 2014 7.41 Kd=39.3nM // 4p4c.pdf (Q7M) +4p7m 3.02 2014 7.41 Ki=39nM // 4p7m.pdf (2OE) +4ps7 2.69 2014 7.41 Ki=39nM // 4ps3.pdf (2WJ) +4qpl 1.90 2014 7.41 Kd=39nM // 4qpl.pdf (V3L) +4qsm 3.00 2014 7.41 IC50=39nM // 4qsm.pdf (38K) +4r02 2.50 2014 7.41 IC50=39nM // 4r02.pdf (3E5) +4r92 1.71 2014 7.41 Ki=39nM // 4r8y.pdf (3KU) +4wn5 1.15 2015 7.41 Kd=39nM // 4wn5.pdf (MVC) +5ael 2.60 2015 7.41 Kd=39.2nM // 5ael.pdf (QAF) +5ea6 2.75 2015 7.41 Kd=39nM // 5ea3.pdf (5NP) +1bmq 2.50 1998 7.42 IC50=38nM // 1bmq.pdf (MNO) +1q5k 1.94 2004 7.42 Ki=38nM // 1q5k.pdf (TMU) +1t32 1.85 2005 7.42 Ki=38nM // 1t32.pdf (OHH) +1y6b 2.10 2005 7.42 IC50=38nM // 1y6b.pdf (AAX) +2aow 2.97 2005 7.42 Ki=38.2nM // 2aow.pdf (THA) +2aox 3.12 2005 7.42 Ki=38.2nM // 2aox.pdf (THA) +2fl6 2.50 2006 7.42 IC50=38nM // 2fl6.pdf (N5T) +2p2i 2.40 2007 7.42 IC50=38nM // 2p2h.pdf (608) +2pou 1.60 2007 7.42 Ki=38nM // 2pou.pdf (I7A) +2xys 1.91 2011 7.42 Ki=38nM // 2xys.pdf (SY9) +2zu4 1.93 2009 7.42 Ki=38nM // 2zu3.pdf (ZU3) +3g8i 2.20 2009 7.42 IC50=0.038uM // 3g8i.pdf (RO7) +3l5r 1.94 2010 7.42 IC50=38nM // 3l5p.pdf (47X) +3qkm 2.20 2011 7.42 IC50=38nM // 3qkm.pdf (SM9) +3ryy 1.16 2011 7.42 Kd=38nM // 3ryj.pdf (RYY) +3zm9 1.90 2013 7.42 Kd=38nM // 3zm9.pdf (QMQ) +4at5 1.71 2012 7.42 IC50=0.038uM // 4at3.pdf (MUJ) +4az0 2.17 2012 7.42 IC50=0.038uM // 4az0.pdf (S61) +4ded 3.05 2012 7.42 IC50=38.2nM // 3up7.pdf (NHU) +4dxj 2.35 2013 7.42 IC50=38.0nM // 4dwb.pdf (0M9) +4gtv 1.95 2012 7.42 IC50=38nM // 4gtm.pdf (7TR) +4ojr 1.82 2014 7.42 IC50~38nM // 4ojr.pdf (2SQ) +4p7s 2.87 2014 7.42 Ki=38nM // 4p7m.pdf (2OK) +4wwo 2.30 2014 7.42 IC50=0.0380uM // 4wwn.pdf (3VD) +5cao 2.60 2015 7.42 Ki=38nM // 5c8k.pdf (4ZG) +1b5j 1.80 1999 7.43 Kd=37nM // 1b5j.pdf (3-mer) +1fl6 2.80 2001 7.43 Kd=37nM // 1fl6.pdf (AAH) +1pi4 1.39 2004 7.43 Ki=37nM // 1pi4.pdf (SM3) +1vyw 2.30 2004 7.43 IC50=37nM // 1vyw.pdf (292) +2bak 2.20 2005 7.43 Kd=37nM // 2bak.pdf (AQZ) +2bks 2.20 2006 7.43 IC50=37nM // 2bks.pdf (PZ1) +2i72 2.20 2007 7.43 Ki=37nM // 2i72.pdf (VA1) +2isv 2.30 2006 7.43 Ki=37nM // 2isv.pdf (PGH) +2isw 1.75 2006 7.43 Ki=37nM // 2isv.pdf (PGH) +3dm6 2.60 2008 7.43 IC50=37nM // 3dm6.pdf (757) +3mmf 1.50 2011 7.43 Ki=37nM // 3mmf.pdf (D9H) +3omm 2.10 2011 7.43 IC50=37nM // 3omm.pdf (OMM) +3q3t 2.60 2011 7.43 IC50=37nM // 3q3t.pdf (RX0) +3vqu 2.40 2012 7.43 IC50=37nM // 3vqu.pdf (O22) +4aq3 2.40 2012 7.43 IC50=37nM // 4aq3.pdf (398) +4d2v 2.45 2014 7.43 IC50=0.037uM // 4d2p.pdf (45R) +4o05 1.79 2014 7.43 Ki=37nM // 4o04.pdf (2Q9) +4ogi 1.73 2014 7.43 Kd=37nM // 4ogi.pdf (R78) +4ov5 2.20 2014 7.43 IC50=36.9nM // 4ov5.pdf (14-mer) +4qgd 1.80 2014 7.43 Kd=37nM // 4qem.pdf (PZZ) +4qpa 2.85 2015 7.43 IC50=0.037uM // 4qp1.pdf (35W) +4y16 2.60 2015 7.43 Kd=37.1nM // 4y16.pdf (48G) +1ciz 1.64 1999 7.44 Ki=36nM // 1ciz.pdf (DPS) +1eou 2.10 2002 7.44 IC50=36nM // 1eou.pdf (SMS) +1qb9 1.80 2000 7.44 Ki=36nM // 1qb9.pdf (806) +1sc8 2.40 2004 7.44 Ki=0.036uM // 1sc8.pdf (2IN) +1vzq 1.54 2005 7.44 Ki=36nM // 1vzq.pdf (SHY) +1ysi NMR 2005 7.44 Ki=0.036uM // 1ysi.pdf (N3B) +2cfg 1.55 2007 7.44 Ki=36nM // 2cfg.pdf (R4A) +2f7o 1.43 2006 7.44 Ki=0.036uM // 2f7o.pdf (MSN) +2oxn 1.70 2007 7.44 Ki=36nM // 2oxn.pdf (OAN) +2qbq 2.10 2008 7.44 Ki=0.036uM // 2qbp.pdf (4B3) +2r38 1.81 2008 7.44 Ki=0.036uM // 2r38.pdf (G4G) +2vx9 1.65 2009 7.44 Kd=36nM // 2vx9.pdf (RBF) +2x6j 3.50 2010 7.44 IC50=36nM // 2x6f.pdf (093) +2ydm 2.44 2011 7.44 IC50=36.4nM // 2ydm.pdf (SLC) +3apc 2.54 2011 7.44 IC50=0.036uM // 3apc.pdf (MMD) +3dx0 1.70 2009 7.44 Ki=36nM // 3dx0.pdf (MSN) +3fea 1.33 2009 7.44 Kd=36nM // 3fe7.pdf (10-mer) +3gp0 1.90 2009 7.44 Kd=36nM // 3gp0.pdf (NIL) +3jzr 2.10 2009 7.44 IC50=36nM // 3jzo.pdf (12-mer) +3lbl 1.60 2010 7.44 Ki=36nM // 3lbl.pdf (MI6) +3ogp 1.70 2011 7.44 IC50=36nM // 3ogp.pdf (017) +3p3h 1.50 2011 7.44 Ki=36nM // 3p3h.pdf (84A) +3qkv 3.10 2011 7.44 IC50=36nM // 3qj9.pdf (QKV) +3shz 2.45 2011 7.44 IC50=35.9nM // 3shy.pdf (5CO) +3w33 1.70 2013 7.44 IC50=36nM // 3w32.pdf (W19) +3znr 2.40 2013 7.44 Ki=36nM // 3znr.pdf (NU9) +4avj 2.10 2012 7.44 Kd=36.5nM // 4auy.pdf (J73) +4f3i 1.40 2012 7.44 Kd=36.1nM // 2lsp.pdf (0S6) +4i0s 1.98 2013 7.44 IC50=36nM // 4i0r.pdf (1B5) +4k8s 2.39 2013 7.44 IC50=36nM // 4k8s.pdf (1QT) +4m2v 1.72 2013 7.44 Ki=36nM // 4m2r.pdf (BZ1) +4o0r 2.40 2014 7.44 Ki=36nM // 4o0r.pdf (X4Z) +4qls 2.80 2014 7.44 IC50=36nM // 4qlq.pdf (37Y) +4x21 1.95 2015 7.44 Kd=36nM // 4x21.pdf (3WH) +4z2i 2.00 2015 7.44 IC50=0.036uM // 4z2g.pdf (M6B) +4z8m 2.95 2015 7.44 Kd=36nM // 4z8m.pdf (19-mer) +5aaf 2.78 2015 7.44 IC50=0.036uM // 5aad.pdf (NL4) +1n0s 2.00 2003 7.45 Kd=35.2nM // 1n0s.pdf (FLU) +2ccb 1.65 2006 7.45 Kd=35.76nM // 2ccb.pdf (RBF) +3oy3 1.95 2010 7.45 IC50=35.8nM // 3oxz.pdf (XY3) +3u7m 2.15 2012 7.45 Ki=35.1nM // 3u7m.pdf (FHF) +4azi 1.98 2013 7.45 Kd=35.56nM // 4az5.pdf (OAN) +4r6v 2.35 2014 7.45 IC50=35.3nM // 4qqc.pdf (FI3) +1e9h 2.50 2001 7.46 IC50=35nM // 1e9h.pdf (INR) +1iq1 2.80 2001 7.46 Kd=35nM // 1iq1.pdf (11-mer) +1my8 1.72 2003 7.46 Ki=35nM // 1my8.pdf (SM3) +1sqo 1.84 2004 7.46 Ki=0.035uM // 1sqo.pdf (UI2) +1yei 1.90 1999 7.46 Kd=35nM // 1yei.pdf (PGG) +1yej 1.85 1999 7.46 Kd=35nM // 1yej.pdf (PNF) +2g71 2.20 2007 7.46 Ki=35nM // 2g70.pdf (FTS) +2p53 2.10 2007 7.46 Ki=35nM // 2p53.pdf (NNG) +2yc5 1.60 2011 7.46 IC50=0.035uM // 2yc3.pdf (6BC) +3ctj 2.50 2008 7.46 IC50=0.035uM // 3cth.pdf (320) +3fed 1.29 2009 7.46 Ki=34.6nM // 3fec.pdf (BIX) +3g5y 1.59 2010 7.46 Kd=35nM // 3g5v.pdf (16-mer) +3hqw 1.70 2009 7.46 IC50=35nM // 3hqw.pdf (PF4) +3ikc 2.60 2009 7.46 Kd=0.035uM // 3ijh.pdf (KME) +3kcf 2.80 2009 7.46 Ki=0.035uM // 3kcf.pdf (JZO) +3kxz 2.37 2010 7.46 IC50=35nM // 3kxz.pdf (925) +3kyg 2.10 2010 7.46 Kd=34.3nM // 3kyf.pdf (5GP) +3le6 2.00 2010 7.46 IC50=0.035uM // 3le6.pdf (2BZ) +3nlb 1.90 2011 7.46 IC50=35nM // 3nlb.pdf (5BE) +3ocz 1.35 2011 7.46 Ki=35nM // 3ocz.pdf (SRA) +3rde 1.89 2012 7.46 IC50=0.035uM // 3rde.pdf (OYP) +3rwq 2.55 2011 7.46 Ki=35nM // 3rwp.pdf (3RW) +3sv6 1.40 2012 7.46 Ki=34.4nM // 3su0.pdf (SV6) +3t2w 1.50 2012 7.46 Kd=35nM // 3szj.pdf (BTN) +3uvp 2.40 2012 7.46 IC50=0.035uM // 3uvp.pdf (048) +3zuk 2.60 2011 7.46 Ki=35nM // 3zuk.pdf (RDF) +4aa0 1.80 2012 7.46 IC50=35nM // 4a9y.pdf (AA0) +4cpr 1.80 2014 7.46 Ki=35nM // 4coe.pdf (378) +4dff 2.11 2012 7.46 Ki=35nM // 4dff.pdf (0JP) +4fhh 2.33 2012 7.46 IC50=35nM // 4fhh.pdf (0U3) +4npv 2.40 2014 7.46 IC50=35nM // 4npv.pdf (0NK) +4ohp 2.40 2014 7.46 IC50=35nM // 4ohk.pdf (2TJ) +4or0 2.58 2014 7.46 Kd=35nM // 4or0.pdf (NPS) +4p4i 1.87 2015 7.46 IC50=35nM // 4p44.pdf (2G5) +4puj 1.42 2014 7.46 Kd=35.0nM // 4puj.pdf (CKR) +4q4o 1.35 2014 7.46 Kd=34.3nM // 4q4o.pdf (2YM) +4rx8 1.59 2015 7.46 IC50=35nM // 4rx7.pdf (3YX) +4w4w 1.90 2015 7.46 IC50=34.7nM // 4w4v.pdf (3HJ) +5aae 3.11 2015 7.46 IC50=0.035uM // 5aad.pdf (7HD) +5edr 2.60 2015 7.46 Ki=34.3nM // 5edq.pdf (5N4) +1h8l 2.60 2002 7.47 Ki=34nM // 1h8l.pdf (GEM) +1ogu 2.60 2003 7.47 IC50=0.034uM // 1ogu.pdf (ST8) +1xh4 2.45 2005 7.47 Kd=34nM // 1xh4.pdf (R69) +2nm1 2.15 2006 7.47 Kd=34nM // 2nm1.pdf (17-mer) +2pzy 2.90 2007 7.47 IC50=34nM // 2pzy.pdf (B18) +2wxq 2.70 2010 7.47 IC50=34nM // 2wxf.pdf (ZZQ) +2x7o 3.70 2010 7.47 IC50=34nM // 2x7o.pdf (ZOP) +3el0 2.00 2009 7.47 Kd=34.1nM // 3ekp.pdf (1UN) +3f3w 2.60 2009 7.47 IC50=34nM // 3f3v.pdf (1BU) +3gb2 2.40 2010 7.47 IC50=34nM // 3gb2.pdf (G3B) +3oe4 1.49 2011 7.47 Ki=34nM // 3nw9.pdf (610) +3own 2.00 2010 7.47 Ki=34nM // 3own.pdf (3OX) +3shj 2.80 2011 7.47 Ki=34nM // 3shj.pdf (H10) +3wab 2.15 2013 7.47 IC50=34nM // 3wab.pdf (DDW) +3zw3 2.80 2011 7.47 IC50=34nM // 3zvv.pdf (ZW3) +4abj 1.45 2012 7.47 Ki=34nM // 4abi.pdf (13-mer) +4fil 2.40 2013 7.47 Kd=0.034uM // 4fil.pdf (0UE) +4ge6 1.40 2012 7.47 Ki=34nM // 4ge2.pdf (B26) +5tmp 1.98 1998 7.47 Kd=34nM // 5tmp.pdf (Z5A) +1fls NMR 2001 7.48 IC50=33nM // 1fls.pdf (WAY) +1iiq 1.83 2002 7.48 Ki=33nM // 1iiq.pdf (6-mer) +1k6c 2.20 2002 7.48 Kd=33nM // 1k6c.pdf (MK1) +1rev 2.60 1996 7.48 Ki=33nM // 1rev.pdf (TRB) +1tvr 3.00 1997 7.48 IC50=33nM // 1tvr.pdf (TB9) +1u71 2.20 2005 7.48 Ki=33nM // 1u71.pdf (MXA) +1wok 3.00 2005 7.48 IC50=33nM // 1wok.pdf (CNQ) +1y2j 2.55 2005 7.48 IC50=0.033uM // 1y2j.pdf (7DE) +2c9t 2.25 2006 7.48 IC50=33nM // 2c9t.pdf (13-mer) +2qhy 1.85 2008 7.48 Ki=33nM // 2qhy.pdf (MZ1) +2qwe 2.00 1998 7.48 Ki=0.033uM // 2qwe.pdf (GNA) +2vie 1.90 2008 7.48 IC50=33nM // 2vie.pdf (VG0) +2w9i 2.43 2010 7.48 Ki=33.1nM // 2w9i.pdf (MBT) +3fdn 1.90 2009 7.48 IC50=33nM // 3fdn.pdf (MMH) +3h0a 2.10 2009 7.48 Ki=33nM // 3gz9.pdf (D30) +3l16 2.90 2010 7.48 IC50=33nM // 3l13.pdf (JZX) +3l3l 2.50 2010 7.48 Ki=33nM // 3l3l.pdf (L3L) +3o6m 2.40 2010 7.48 Kd=33nM // 3o6k.pdf (9-mer) +3qxm 1.65 2011 7.48 Ki=33nM // 2zns.pdf (NDZ) +3u92 1.90 2012 7.48 Ki=32.8nM // 3u92.pdf (KAI) +3vbg 2.80 2012 7.48 IC50=33nM // 3u15.pdf (03M) +3wf6 2.03 2014 7.48 IC50=33nM // 3we4.pdf (FZ9) +4bcd 1.50 2013 7.48 IC50=33nM // 4bcb.pdf (TDV) +4bqw 1.79 2013 7.48 IC50=0.033uM // 4bqw.pdf (QNM) +4e0w 2.35 2012 7.48 Ki=33nM // 4e0w.pdf (KAI) +4jt8 2.26 2013 7.48 IC50=0.033uM // 4jsr.pdf (1NR) +4pgb 2.80 2015 7.48 Kd=33nM // 4pg9.pdf (9-mer) +4q2k 2.20 2014 7.48 Ki=33nM // 4q2k.pdf (5BF) +1ewj 2.50 2001 7.49 Kd=32nM // 1ewj.pdf (BLM) +1oir 1.91 2003 7.49 IC50=0.032uM // 1oir.pdf (HDY) +2br8 2.40 2005 7.49 Kd=32.6nM // 2br8.pdf (17-mer) +2cfd 1.60 2007 7.49 Ki=32nM // 2cfd.pdf (R4A) +2fvc 2.00 2007 7.49 IC50=32nM // 2fvc.pdf (888) +2hh5 1.80 2006 7.49 Ki=0.032uM // 2hh5.pdf (GNQ) +2hhn 1.55 2007 7.49 Ki=32nM // 2hhn.pdf (GNQ) +2xdm 2.40 2010 7.49 Ki=32nM // 2xdm.pdf (BO8) +2ynd 1.89 2014 7.49 Ki=32nM // 2ynd.pdf (646) +3d4l 2.00 2008 7.49 IC50=32nM // 3d4l.pdf (605) +3eu5 2.80 2009 7.49 Kd=32nM // 3eu5.pdf (GBO) +3m6r 2.40 2011 7.49 Kd=32nM // 3m6r.pdf (BB2) +3nyx 2.50 2010 7.49 Ki=32nM // 3nyx.pdf (TZ1) +3pdc 2.60 2011 7.49 IC50=32nM // 3pdc.pdf (ZYI) +3ska 1.73 2011 7.49 IC50=32nM // 3ska.pdf (053) +4b1d 1.95 2012 7.49 IC50=0.032uM // 4b1c.pdf (6TG) +4emr 1.75 2012 7.49 Kd=32.1nM // 4emf.pdf (MGP) +4g2l 3.00 2013 7.49 IC50=32nM // 4e90.pdf (0WL) +4hni 2.74 2012 7.49 IC50=32nM // 4hnf.pdf (16W) +4kb7 1.85 2013 7.49 IC50=32nM // 4kai.pdf (690) +4kbi 2.06 2013 7.49 IC50=32nM // 4kai.pdf (1C0) +4kwp 1.25 2014 7.49 IC50=0.032uM // 4kwp.pdf (EXX) +4l6t 1.86 2013 7.49 Kd=32nM // 4l6t.pdf (5-mer) +4myq 1.90 2014 7.49 IC50=32nM // 4myq.pdf (19T) +4tk5 2.02 2014 7.49 IC50=32nM // 4pml.pdf (UHB) +4uvv 1.90 2015 7.49 IC50=32nM // 4uvl.pdf (W8L) +4w7p 2.80 2014 7.49 IC50=32nM // 4w7p.pdf (3J7) +3peq 2.40 2011 7.50 IC50=31.6nM // 3peq.pdf (3EQ) +3srv 1.95 2011 7.50 IC50=31.6nM // 3srv.pdf (S19) +4cpw 1.70 2014 7.50 Ki=31.5nM // 4coe.pdf (V78) +1pf8 2.51 2003 7.51 Ki=0.031uM // 1pf8.pdf (SU9) +2uw5 2.14 2007 7.51 IC50=31nM // 2uw3.pdf (GVN) +2vwo 1.60 2009 7.51 Ki=31nM // 2vvc.pdf (LZG) +2xru 2.90 2010 7.51 IC50=31nM // 2xru.pdf (400) +2ydo 3.00 2011 7.51 Ki=30.9nM // 2ydo.pdf (ADN) +3n2v 1.55 2010 7.51 Ki=31nM // 3n2u.pdf (JT5) +3o6l 2.10 2010 7.51 Kd=31nM // 3o6k.pdf (15-mer) +3oeu 2.60 2011 7.51 IC50=31nM // 3oeu.pdf (OEU) +3og7 2.45 2010 7.51 IC50=31nM // 3og7.pdf (032) +3ovx 1.49 2010 7.51 IC50=31nM // 3ovx.pdf (O64) +3p9j 2.80 2011 7.51 IC50=31nM // 3p9j.pdf (P9J) +3tjc 2.40 2011 7.51 IC50=31nM // 3tjc.pdf (0TP) +4af3 2.75 2012 7.51 IC50=31nM // 4af3.pdf (VX6) +4hdp 1.22 2013 7.51 Ki=30.9nM // 4hdb.pdf (G52) +4j3j 3.20 2014 7.51 IC50=0.031uM // 4j3j.pdf (D3C) +4qf8 1.65 2014 7.51 Kd=31nM // 4qem.pdf (SPD) +4xyc 3.30 2015 7.51 IC50=31nM // 4xyc.pdf (2K9) +4zph 2.80 2015 7.51 Kd=31nM // 4zp4.pdf (PRL) +5byi 1.15 2015 7.51 Ki=30.7nM // 5byi.pdf (4WA) +1bm7 2.00 1998 7.52 Kd=30nM // 1bm7.pdf (FLF) +1hpb 2.50 1995 7.52 Kd=0.03uM // 1hpb.pdf (HIS) +1ivp 2.50 1993 7.52 Ki=30nM // 1ivp.pdf (5-mer) +1lah 2.06 1995 7.52 Kd=30nM // 1lah.pdf (ORN) +1lf2 1.80 2002 7.52 Ki=30nM // 1lf2.pdf (R37) +1lke 1.90 2003 7.52 Kd=30.2nM // 1lke.pdf (DOG) +1mmq 1.90 1996 7.52 Ki=0.03uM // 1mmq.pdf (RRS) +1onp 2.50 2003 7.52 IC50=0.030uM // 1onp.pdf (FOM) +1osg 3.00 2003 7.52 Kd=30nM // 1osg.pdf (12-mer) +1pq3 2.70 2003 7.52 Ki=30nM // 1pq3.pdf (S2C) +1qcp 1.80 1999 7.52 Ki=30nM // 1qcp.pdf (RWJ) +1r5g 2.00 2004 7.52 IC50=0.03uM // 1r5g.pdf (AO1) +1uml 2.50 2004 7.52 Ki=30nM // 1uml.pdf (FR4) +1vea 2.80 2004 7.52 Kd=30nM // 1vea.pdf (HBN) +1z5m 2.17 2005 7.52 IC50=30nM // 1z5m.pdf (LI8) +1zfq 1.55 2006 7.52 Ki=30nM // 1zfq.pdf (ZEC) +1zom 2.25 2006 7.52 IC50=30nM // 1zom.pdf (339) +2c6c 2.00 2006 7.52 IC50=30nM // 2c6c.pdf (24I) +2gek 2.40 2007 7.52 Kd=0.03uM // 2gej.pdf (GDP) +2io6 2.20 2007 7.52 IC50=0.030uM // 2in6.pdf (330) +2lp8 NMR 2012 7.52 Kd=30.5nM // 2lp8.pdf (18-mer) +2mas 2.30 1997 7.52 Kd=30nM // 2mas.pdf (PIR) +2nnv 1.10 2007 7.52 Kd=0.03uM // 2nmx.pdf (M29) +2ow9 1.74 2007 7.52 IC50=30nM // 2ow9.pdf (SP6) +2r64 2.30 2008 7.52 IC50=0.03uM // 2r64.pdf (740) +2rgp 2.00 2008 7.52 IC50=0.03uM // 2rgp.pdf (HYZ) +2uzn 2.30 2007 7.52 IC50=0.03uM // 2uzb.pdf (C96) +2vts 1.90 2008 7.52 IC50=30nM // 2vta.pdf (LZC) +2w3l 2.10 2008 7.52 IC50=0.03uM // 2w3l.pdf (DRO) +2zmj 2.35 2008 7.52 IC50=30nM // 2zmh.pdf (MI4) +3bmy 1.60 2008 7.52 IC50=0.03uM // 3bm9.pdf (CXZ) +3e01 2.95 2008 7.52 IC50=30nM // 3dya.pdf (PZ2) +3ekr 2.00 2008 7.52 Ki=0.03uM // 3eko.pdf (PY9) +3ft8 2.00 2009 7.52 IC50=30nM // 3ft5.pdf (MOJ) +3hfb 1.92 2010 7.52 Ki=0.03uM // 3hfb.pdf (ML4) +3hmo 2.40 2010 7.52 Kd=30.5nM // 3hmn.pdf (STU) +3i02 2.60 2010 7.52 Kd=0.03uM // 3hzk.pdf (KDA&KDO) +3in4 2.30 2010 7.52 IC50=0.03uM // 3in3.pdf (BX2) +3l4u 1.90 2010 7.52 Ki=0.03uM // 3l4t.pdf (DSK) +3mpm 1.95 2010 7.52 IC50=30nM // 3mpm.pdf (5LK) +3myq 1.35 2011 7.52 Kd=30nM // 3m96.pdf (E27) +3ogq 1.80 2011 7.52 IC50=30nM // 3ogq.pdf (AB1) +3owd 1.63 2011 7.52 IC50=30nM // 3ow6.pdf (MEY) +3rlr 1.70 2011 7.52 Ki=30nM // 3rlp.pdf (3RR) +3tv7 2.75 2012 7.52 IC50=30nM // 3tv7.pdf (07Q) +3u2k 1.64 2012 7.52 IC50=0.03uM // 3u2k.pdf (087) +3uvm 1.57 2011 7.52 Kd=0.03uM // 3uvk.pdf (10-mer) +3zbf 2.20 2013 7.52 IC50=30nM // 3zbf.pdf (VGH) +4bnv 2.50 2013 7.52 IC50=0.03uM // 4bnt.pdf (Q7U) +4dij 1.90 2012 7.52 IC50=0.03uM // 4dij.pdf (BLF) +4dq2 2.50 2012 7.52 Ki=0.03uM // 3v7c.pdf (BTX) +4f6w 2.39 2013 7.52 Kd=0.03uM // 4f6s.pdf (0SS) +4ga3 2.39 2013 7.52 IC50~30nM // 4ga3.pdf (4GA) +4gpk 3.20 2013 7.52 Kd=0.03uM // 4gpk.pdf (8-mer) +4gvu 1.55 2013 7.52 IC50=30nM // 4gvu.pdf (8-mer) +4hs6 1.53 2013 7.52 Kd=30nM // 4hs6.pdf (16-mer) +4i6q 1.85 2013 7.52 IC50=0.03uM // 3zep.pdf (1DT) +4ijq 2.00 2013 7.52 Ki=0.03uM // 4ijq.pdf (SV2) +4ngh 2.68 2014 7.52 IC50=30nM // 4ngh.pdf (17-mer) +4oon 3.20 2014 7.52 IC50=0.030uM // 4ool.pdf (2U4) +4qbb 1.60 2014 7.52 Ki=0.03uM // 4qbb.pdf (E69) +4r6t 2.60 2014 7.52 Ki=0.03uM // 4r5t.pdf (R5T) +4rac 2.05 2015 7.52 Ki=0.03uM // 4rab.pdf (3L4) +4ty6 1.85 2014 7.52 Ki=30nM // 4ty6.pdf (39D) +4w4z 2.41 2014 7.52 Kd=30nM // 4w4z.pdf (13-mer) +5a00 2.75 2015 7.52 Kd<0.03uM // 4zzx.pdf (D7N) +5alg 2.40 2015 7.52 IC50=0.03uM // 5ai0.pdf (R4N) +2wu6 1.92 2009 7.53 IC50=29.2nM // 2wu6.pdf (DKI) +3w2t 2.36 2013 7.53 IC50=29.2nM // 3w2t.pdf (LF7) +4cpu 1.82 2014 7.53 Ki=29.5nM // 4coe.pdf (V78) +4z7f 3.19 2015 7.53 Kd=29.8nM // 4z7f.pdf (FOL) +1g1e NMR 2000 7.54 Kd=29nM // 1g1e.pdf (16-mer) +1h35 2.80 2003 7.54 IC50=29nM // 1h35.pdf (R01) +1j1a 2.20 2003 7.54 IC50=0.029uM // 1j1a.pdf (2-mer) +1ths 2.20 1994 7.54 IC50=0.029uM // 1ths.pdf (11-mer) +1tkx 2.85 2004 7.54 IC50=29nM // 1tkx.pdf (GWB) +2e7l 2.50 2007 7.54 Kd=0.029uM // 2e7l.pdf (9-mer) +2f1g 1.90 2006 7.54 Ki=29nM // 2f1g.pdf (GNF) +2hvx 2.60 2007 7.54 IC50=29nM // 2hvx.pdf (DRX) +2tsr 2.60 1999 7.54 Ki=29nM // 2tsr.pdf (D16) +3t8w 2.00 2011 7.54 Ki=29nM // 3t8v.pdf (DGZ) +4exz 1.61 2012 7.54 Kd=29nM // 4ede.pdf (RET) +4fxy 2.80 2013 7.54 Ki=0.029uM // 4fxy.pdf (0W2) +4g17 2.10 2013 7.54 IC50=0.029uM // 4g16.pdf (0VN) +4hu1 1.95 2013 7.54 Kd=29nM // 4ht0.pdf (V13) +4joa 2.70 2013 7.54 IC50=29nM // 4joa.pdf (3DK) +4jrv 2.80 2013 7.54 IC50=29nM // 4jq7.pdf (KJV) +4lww 1.64 2013 7.54 IC50=29nM // 4lts.pdf (LWW) +4mvy 2.31 2014 7.54 IC50=29nM // 4mvw.pdf (387) +4o28 2.00 2014 7.54 IC50=29nM // 4o13.pdf (1QS) +4qer 1.20 2014 7.54 Kd=29nM // 4qem.pdf (STL) +4ruu 1.40 2014 7.54 Kd=29nM // 4ruu.pdf (RET) +4um3 2.70 2015 7.54 Ki=29nM // 4um1.pdf (09R) +4uuq 2.36 2015 7.54 IC50=29nM // 4uuq.pdf (64D) +4zjr 2.70 2015 7.54 IC50=0.029uM // 4zjr.pdf (4P3) +1csh 1.65 1994 7.55 Ki=28nM // 1csh.pdf (AMX) +1k1j 2.20 2001 7.55 Kd=28nM // 1k1j.pdf (FD2) +1lpk 2.20 2003 7.55 Ki=28nM // 1lpk.pdf (CBB) +1owi 2.93 2003 7.55 Ki=28.0nM // 1owi.pdf (426) +1riw 2.04 2004 7.55 IC50=28nM // 1riw.pdf (OSC) +1tlp 2.30 1989 7.55 Ki=28nM // 1tlp.pdf (3-mer) +1v0l 0.98 2004 7.55 Ki=0.028uM // 1v0l.pdf (XIF-XYP) +1v0n 1.10 2004 7.55 Ki=0.028uM // 1v0n.pdf (XIF-XYP) +1vj9 2.40 2004 7.55 Ki=0.028uM // 1vj9.pdf (5IN) +1w10 2.00 2008 7.55 Ki=28nM // 1w0z.pdf (SJ1) +2cmf 2.50 2006 7.55 IC50=28nM // 2cmf.pdf (F11) +2fov 1.15 2006 7.55 Kd=28nM // 2fov.pdf (B30) +2oi0 2.00 2007 7.55 Ki=28nM // 2oi0.pdf (283) +2xj1 2.13 2011 7.55 Kd=28nM // 2xix.pdf (XJ1) +3a4p 2.54 2010 7.55 IC50=28nM // 3a4p.pdf (DFQ) +3b50 1.40 2007 7.55 Kd=28nM // 3b50.pdf (SLB) +3e9h 2.10 2009 7.55 Ki=28nM // 3e9h.pdf (KAA) +3khj 2.80 2010 7.55 IC50=28nM // 3khj.pdf (C64) +3ni5 2.10 2011 7.55 Ki=28nM // 3ni5.pdf (C1H) +3rz0 1.80 2011 7.55 Kd=28nM // 3ryj.pdf (RZ0) +4anm 1.70 2012 7.55 IC50=28nM // 4anm.pdf (WUL) +4asj 2.25 2012 7.55 Kd=0.028uM // 4arw.pdf (N6A) +4b6q 1.54 2012 7.55 Ki=28nM // 4b6o.pdf (BZ5) +4dem 1.85 2012 7.55 IC50=28nM // 4dem.pdf (YS4) +4dhf 2.80 2012 7.55 IC50=28nM // 4dhf.pdf (0K6) +4gmy 2.40 2013 7.55 Ki=0.028uM // 4gfm.pdf (0X5) +4h5c 2.02 2012 7.55 IC50=28nM // 4h5c.pdf (YS4) +4j0v 1.94 2013 7.55 IC50=28nM // 3zlq.pdf (1H7) +4jk5 1.55 2013 7.55 Ki=0.028uM // 4jk5.pdf (18-mer) +4l53 2.55 2013 7.55 IC50=28nM // 4l53.pdf (1UO) +4mvw 2.90 2014 7.55 IC50=28nM // 4mvw.pdf (43E) +4nct 2.60 2015 7.55 Ki=28.4nM // 4nct.pdf (2K2) +4ngn 1.64 2014 7.55 Ki=28.1nM // 4ngn.pdf (J96) +4ngr 1.90 2014 7.55 Ki=28.1nM // 4ngr.pdf (J21) +4ohm 2.40 2014 7.55 IC50=28nM // 4ohk.pdf (2TF) +4ywa 1.19 2015 7.55 Kd=28nM // 4yw6.pdf (4J9) +5c8n 2.40 2015 7.55 Ki=28nM // 5c8k.pdf (4YX) +5d11 2.30 2015 7.55 IC50=0.028uM // 5d10.pdf (56G) +1ryh 1.75 2004 7.56 Kd=27.6nM // 1ryh.pdf (GNP) +2jiu 3.05 2008 7.56 Kd=27.6nM // 2jiu.pdf (AEE) +3cct 2.12 2008 7.56 Kd=27.4nM // 3cct.pdf (3HI) +3suf 2.19 2012 7.56 Ki=27.8nM // 3su0.pdf (SUE) +1a0q 2.30 1999 7.57 Ki=27nM // 1a0q.pdf (HEP) +1c3b 2.25 1999 7.57 Ki=27nM // 1c3b.pdf (BZB) +1d09 2.10 2000 7.57 Ki=27nM // 1d09.pdf (PAL) +1dxp 2.40 2001 7.57 Ki=27nM // 1dxp.pdf (16-mer) +1m13 2.15 2003 7.57 Kd=27nM // 1m13.pdf (HYF) +1pk0 3.30 2004 7.57 Ki=27nM // 1pk0.pdf (EMA) +1q95 2.46 2004 7.57 Ki=27nM // 1q95.pdf (PAL) +1qhc 1.70 1999 7.57 Ki=27nM // 1qhc.pdf (PUA) +1qpf 2.50 1999 7.57 IC50=27nM // 1qpf.pdf (858) +2avs 1.10 2006 7.57 Ki=27.0nM // 2avs.pdf (MK1) +2ax6 1.50 2005 7.57 Ki=27nM // 2ax6.pdf (HFT) +2bmc 2.60 2005 7.57 IC50=27nM // 2bmc.pdf (MPY) +2ph6 2.00 2007 7.57 IC50=27nM // 2ph6.pdf (712) +2pyn 1.85 2008 7.57 Kd=27nM // 2pym.pdf (1UN) +2qzk 1.80 2008 7.57 IC50=27nM // 2ph8.pdf (I21) +2xh5 2.72 2010 7.57 IC50=27nM // 2x39.pdf (X37) +2y1x 2.40 2011 7.57 IC50=0.027uM // 2y1w.pdf (845) +3cd0 2.40 2008 7.57 Kd=26.9nM // 3cct.pdf (6HI) +3dek 2.40 2008 7.57 IC50=27nM // 3deh.pdf (RXD) +3fkv 1.85 2009 7.57 Ki=0.027uM // 3fkv.pdf (BZB) +3gfw 2.74 2009 7.57 Kd=27nM // 3cek.pdf (S22) +3ipq 2.00 2010 7.57 Ki=27nM // 3ipq.pdf (965) +3ixg 2.14 2010 7.57 Ki=27nM // 3ixb.pdf (BZB) +3l5e 1.53 2010 7.57 IC50=27nM // 3l58.pdf (BDW) +3nnv 2.10 2010 7.57 IC50=27nM // 3nnu.pdf (437) +3ocp 2.49 2011 7.57 Kd=27nM // 3ocp.pdf (CMP) +3pjc 2.20 2010 7.57 IC50=27nM // 3pjc.pdf (PJC) +3q6w 1.75 2011 7.57 Kd=27nM // 3q6w.pdf (Q6W) +3rjw 2.56 2011 7.57 Kd=27nM // 3rjw.pdf (CIQ) +3s3o 2.55 2011 7.57 IC50=27nM // 3s3m.pdf (DLU) +3sl4 1.90 2011 7.57 IC50=27nM // 3sl4.pdf (JN4) +4alw 1.92 2013 7.57 IC50=27nM // 4alu.pdf (HY7) +4bkz 2.20 2013 7.57 IC50=0.027uM // 4bky.pdf (1WS) +4crb 1.85 2015 7.57 Ki=0.027uM // 4cr5.pdf (7P0) +4fnn 2.24 2012 7.57 Kd=27.2nM // 3t2v.pdf (STE) +4jjm 2.09 2013 7.57 Kd=27nM // 4jjm.pdf (11-mer) +4no1 2.50 2014 7.57 IC50=27nM // 4nnn.pdf (CIX) +4nvp 2.50 2014 7.57 Kd=27nM // 4nvp.pdf (7CH) +4pmm 2.00 2014 7.57 Kd=27nM // 4pmm.pdf (31V) +1u65 2.61 2005 7.58 Ki=26.4nM // 1u65.pdf (CP0) +3cda 2.07 2008 7.58 Kd=26.3nM // 3cct.pdf (8HI) +4b05 1.80 2012 7.58 Ki=26.1nM // 4b05.pdf (32D) +1q6k 2.10 2004 7.59 IC50=26nM // 1q6k.pdf (TCO) +1zfp 1.80 1999 7.59 IC50=26nM // 1zfp.pdf (7-mer) +2c3k 2.60 2005 7.59 Ki=0.026uM // 2c3k.pdf (ABO) +2fdp 2.50 2006 7.59 Ki=26nM // 2fdp.pdf (FRP) +2lbv NMR 2012 7.59 Kd=26nM // 2lbv.pdf (ACD) +2v13 2.80 2008 7.59 IC50=26nM // 2v13.pdf (C40) +2wf2 1.80 2009 7.59 IC50=26nM // 2wf1.pdf (ZY2) +2xb8 2.40 2010 7.59 Ki=26nM // 2xb8.pdf (XNW) +3bm6 2.10 2009 7.59 Ki=26nM // 3bm6.pdf (C9P) +3cl2 2.54 2008 7.59 Ki=25.9nM // 3ckz.pdf (G39) +3dtc 2.60 2009 7.59 IC50=26nM // 3dtc.pdf (VIN) +3hf6 1.80 2009 7.59 IC50=0.026uM // 3hf6.pdf (LX0) +3p3s 1.60 2011 7.59 Kd=26nM // 3p3r.pdf (3M2) +3prz 2.60 2011 7.59 Ki=26nM // 3pre.pdf (3RZ) +3sap 1.75 2012 7.59 Kd=26nM // 3m2n.pdf (E2I) +3t5u 1.75 2012 7.59 Ki=0.026uM // 3t5u.pdf (A09) +4c4f 2.36 2013 7.59 IC50=0.026uM // 4c4e.pdf (7CE) +4cu7 2.20 2014 7.59 Kd=26nM // 4cu7.pdf (GIF) +4i0t 1.70 2013 7.59 IC50=26nM // 4i0r.pdf (1B6) +4j03 2.92 2013 7.59 Ki=26nM // 4j03.pdf (FVS) +4otg 2.60 2014 7.59 IC50=26nM // 4otg.pdf (2V9) +4ret 4.00 2015 7.59 Kd=26nM // 4res.pdf (DGX) +4rro 1.80 2014 7.59 IC50=26nM // 4r5n.pdf (3UX) +4tw7 1.25 2014 7.59 Ki=26nM // 4tw6.pdf (37K) +4uda 2.03 2015 7.59 IC50=26.0nM // 4uda.pdf (DEX) +4zg9 2.95 2015 7.59 IC50=0.026uM // 4zg6.pdf (4O2) +4zy5 2.35 2015 7.59 Ki=26nM // 4zy4.pdf (4T5) +5ab0 2.50 2015 7.59 IC50=26nM // 5ab0.pdf (10-mer) +1bmk 2.40 1999 7.60 IC50=0.025uM // 1bmk.pdf (SB5) +1klu 1.93 2002 7.60 IC50=25nM // 1klg.pdf (15-mer) +1lpz 2.40 2003 7.60 Ki=25nM // 1lpz.pdf (CMB) +1nj1 2.55 2003 7.60 Ki=25nM // 1nj1.pdf (5CA) +1orw 2.84 2003 7.60 Ki=25.1nM // 1orw.pdf (2-mer) +1pcg 2.70 2003 7.60 Ki=25nM // 1pcg.pdf (9-mer) +1xlx 2.19 2004 7.60 IC50=0.025uM // 1xlx.pdf (CIO) +1xs7 2.80 2004 7.60 Ki=25.1nM // 1xs7.pdf (MMI) +2c3i 1.90 2005 7.60 Kd=25nM // 2c3i.pdf (IYZ) +2fs8 2.50 2006 7.60 Ki=25nM // 2fs8.pdf (C3A) +2fxr 2.50 2006 7.60 Ki=25nM // 2fxr.pdf (C3A) +2gvf 2.50 2007 7.60 Ki=25nM // 2gvf.pdf (NHN) +2jt6 NMR 2008 7.60 Ki=25nM // 2jt5.pdf (JT6) +2o8h 1.80 2007 7.60 Ki=25nM // 2o8h.pdf (227) +2qoe 2.30 2007 7.60 IC50=25nM // 2qoe.pdf (448) +2wcx 2.00 2009 7.60 IC50=25nM // 2wcx.pdf (VGC) +2y6o 1.54 2011 7.60 IC50=25nM // 2y6o.pdf (1N1) +2yns 2.10 2013 7.60 Kd=0.025uM // 2ynr.pdf (12-mer) +2zmm 2.10 2008 7.60 Ki=25nM // 2zmm.pdf (35B) +2zp0 2.70 2008 7.60 IC50=25nM // 2zp0.pdf (PI0) +3ehx 1.90 2009 7.60 Ki=25nM // 3ehx.pdf (BDL) +3el8 2.30 2008 7.60 IC50=25nM // 3el8.pdf (PD5) +3fh7 2.05 2010 7.60 Kd=25nM // 3fh5.pdf (25P) +3fi2 2.28 2009 7.60 IC50=25nM // 3fi2.pdf (JK1) +3gc4 1.80 2009 7.60 Ki=25nM // 3eos.pdf (AAQ) +3gxl 1.80 2009 7.60 IC50=0.025uM // 3gxl.pdf (QIG) +3hmm 1.70 2009 7.60 IC50=0.025uM // 3gxl.pdf (855) +3ig6 1.83 2009 7.60 IC50=0.025uM // 3ig6.pdf (438) +3igv 2.60 2009 7.60 IC50=0.025uM // 3gyn.pdf (B80) +3iph 2.10 2009 7.60 Ki=25.1nM // 3iph.pdf (G11) +3iux 1.65 2009 7.60 Kd=25.1nM // 3iux.pdf (18-mer) +3jwq 2.87 2009 7.60 Ki=25nM // 3jwq.pdf (VIA) +3kfa 1.22 2009 7.60 IC50=25nM // 3kf4.pdf (B91) +3kr4 2.00 2010 7.60 Ki=25nM // 3kr4.pdf (BES) +3liw 2.22 2010 7.60 Ki=0.025uM // 3liw.pdf (RUP) +3nwe 1.50 2011 7.60 IC50=25nM // 3nwe.pdf (662) +3o87 1.78 2010 7.60 Ki=25nM // 3o86.pdf (BSG) +3oyn 2.68 2010 7.60 IC50=25nM // 3oyb.pdf (ZZX) +3p58 1.49 2011 7.60 Ki=25.4nM // 3p58.pdf (P58) +3ptg 2.43 2011 7.60 IC50=25nM // 3ptg.pdf (932) +3r6g 2.07 2011 7.60 IC50=25nM // 3r5j.pdf (6-mer) +3rj7 1.20 2012 7.60 Ki=25.3nM // 3rj7.pdf (RCS) +3ubx 3.10 2011 7.60 Kd=25.2nM // 3ubx.pdf (09N) +3v01 2.71 2012 7.60 IC50=25nM // 3v01.pdf (3V0) +4bds 2.10 2013 7.60 Ki=25nM // 4bds.pdf (THA) +4bzr 1.84 2014 7.60 IC50=25nM // 4bzr.pdf (K26) +4c4e 2.60 2013 7.60 IC50=0.025uM // 4c4e.pdf (4T9) +4ec4 3.30 2012 7.60 IC50=25.4nM // 4eb9.pdf (0O6) +4g0a 2.10 2012 7.60 Kd=25.3nM // 4g0a.pdf (3-mer) +4hyf 2.80 2013 7.60 IC50=0.025uM // 4hyf.pdf (1AK) +4m8h 2.20 2014 7.60 Kd=25nM // 4m8e.pdf (R4M) +4o74 1.45 2014 7.60 IC50=25nM // 4o70.pdf (R78) +4uyf 1.60 2014 7.60 Kd=25nM // 4uyf.pdf (73B) +4uyg 2.50 2014 7.60 Kd=25nM // 4uyf.pdf (73B) +4ztm 2.66 2015 7.60 IC50=25nM // 4ztl.pdf (4S2) +1ftm 1.70 2000 7.61 Kd=24.8nM // 1ftm.pdf (AMQ) +3ibn 2.20 2009 7.61 Ki=24.5nM // 3ibi.pdf (O60) +3ifp 2.95 2009 7.61 Kd=24.5nM // 3ifl.pdf (7-mer) +4g95 1.35 2014 7.61 Ki=24.4nM // 4g95.pdf (OAG) +1fzq 1.70 2000 7.62 Kd=24nM // 1fzq.pdf (GDP) +1k6t 2.25 2002 7.62 Kd=24nM // 1k6t.pdf (XN1) +1no9 1.90 2003 7.62 Ki=24nM // 1no9.pdf (4ND) +1v3x 2.20 2004 7.62 IC50=24nM // 1v3x.pdf (D76) +1yqy 2.30 2005 7.62 Ki=24nM // 1yqy.pdf (915) +2aoe 1.54 2006 7.62 Ki=0.024uM // 2aoe.pdf (7-mer) +2i0y 1.90 2006 7.62 IC50=24nM // 2i0v.pdf (5CN) +2i1m 1.80 2006 7.62 IC50=24nM // 2i0v.pdf (5CN) +2p3c 2.10 2007 7.62 Ki=24nM // 2p3a.pdf (3TL) +2psu 1.93 2007 7.62 Ki=24nM // 2psu.pdf (MUU) +2pvl 1.90 2008 7.62 Ki=24nM // 2pvh.pdf (P55) +2w7x 2.07 2009 7.62 IC50=24nM // 2w7x.pdf (D1A) +2z4r 3.05 2008 7.62 Kd=24nM // 2z4r.pdf (ADP) +3be9 2.00 2008 7.62 Ki=24nM // 3be9.pdf (P04) +3eyu 2.71 2009 7.62 Kd=24nM // 3eys.pdf (8-mer) +3ii5 2.79 2009 7.62 IC50=0.024uM // 3ii5.pdf (831) +3o4k 2.11 2010 7.62 Kd=24nM // 3o4k.pdf (LTC) +3vc4 2.23 2012 7.62 IC50=24nM // 3vbq.pdf (0FS) +3w8o 1.85 2014 7.62 IC50=24nM // 3w8m.pdf (WPC) +3wv3 1.60 2014 7.62 IC50=24nM // 3wv2.pdf (WLL) +4avw 2.15 2012 7.62 IC50=24nM // 4avw.pdf (G18) +4awo 1.70 2012 7.62 IC50=24nM // 4awo.pdf (99B) +4dbm 2.30 2012 7.62 Kd=24nM // 4dbm.pdf (0J0) +4i80 3.10 2013 7.62 Ki=23.8nM // 4i80.pdf (9-mer) +4jbo 2.49 2013 7.62 IC50=24nM // 4jbo.pdf (WPH) +4jp9 1.80 2013 7.62 IC50=24nM // 4joo.pdf (1M5) +4k4e 2.30 2013 7.62 IC50=24nM // 4k4e.pdf (K4E) +4kn7 3.69 2013 7.62 IC50=24nM // 4kmu.pdf (1RM) +4nrk 2.63 2014 7.62 Kd=24nM // 4nrj.pdf (SIA) +4o1d 1.71 2014 7.62 IC50=24nM // 4o13.pdf (DGB) +4uin 2.50 2015 7.62 Kd=24nM // 4uik.pdf (QI9) +4xgz 2.50 2015 7.62 Kd=24nM // 4xgz.pdf (19-mer) +5d9l 2.15 2015 7.62 IC50=0.024uM // 5d9k.pdf (583) +1c1r 1.37 2000 7.63 Ki=0.0235uM // 1c1r.pdf (BAI) +1mqi 1.35 2003 7.63 IC50=23.53nM // 1mqi.pdf (FWD) +1owk 2.80 2003 7.63 Ki=23.5nM // 1owk.pdf (303) +2xba 1.95 2010 7.63 Ki=23.68nM // 2xb7.pdf (571) +4avi 2.40 2012 7.63 Kd=23.6nM // 4auy.pdf (XNS) +4x5z 1.86 2015 7.63 Kd=23.6nM // 4x5y.pdf (3XY) +1c1v 1.98 2000 7.64 Ki=0.023uM // 1c1v.pdf (BAB) +1e5a 1.80 2000 7.64 Kd=23nM // 1e5a.pdf (TBP) +1o6q 2.80 2003 7.64 IC50=23nM // 1o6q.pdf (R17) +1q6n 2.10 2003 7.64 IC50=0.023uM // 1q6n.pdf (P90) +1uvt 2.50 1997 7.64 Ki=0.023uM // 1uvt.pdf (I48) +1vjy 2.00 2004 7.64 IC50=0.023uM // 1vjy.pdf (460) +2bkt 2.30 2006 7.64 IC50=23nM // 2bkt.pdf (RPF) +2g0h 2.30 2006 7.64 IC50=22.7nM // 2g0h.pdf (SP3) +2hl4 1.55 2007 7.64 Ki=23nM // 2hl4.pdf (BO1) +2in6 1.90 2007 7.64 IC50=0.023uM // 2in6.pdf (839) +2wez 1.70 2009 7.64 IC50=0.023uM // 2wez.pdf (ZYE) +3d78 1.60 2009 7.64 Kd=23nM // 3cyz.pdf (NBB) +3fat 1.90 2008 7.64 Kd=22.8nM // 3fat.pdf (AMQ) +3h89 2.50 2009 7.64 Ki=0.023uM // 3h89.pdf (NSX) +3hl7 1.88 2009 7.64 Ki=23nM // 3hl7.pdf (I47) +3k5k 1.70 2009 7.64 Kd=23nM // 3k5k.pdf (DXQ) +3l0v 1.75 2010 7.64 Ki=23nM // 3l0t.pdf (724) +3poz 1.50 2011 7.64 IC50=23nM // 3poz.pdf (03P) +3sjf 1.65 2011 7.64 Ki=23nM // 3sje.pdf (JRG) +3wyk 2.50 2014 7.64 IC50=23nM // 3wyk.pdf (3KG) +3zmg 1.74 2013 7.64 IC50=23nM // 3zlq.pdf (6Z0) +4bfr 2.80 2014 7.64 IC50=23nM // 4bfr.pdf (J82) +4ixu 1.90 2013 7.64 IC50=23nM // 4ixu.pdf (38I) +4jje 1.48 2013 7.64 IC50=0.023uM // 4jj7.pdf (6-mer) +4jlm 2.18 2014 7.64 IC50=22.7nM // 4jlj.pdf (1NN) +4kiq 2.50 2013 7.64 IC50=23nM // 4kin.pdf (1RA) +4m1d 1.80 2013 7.64 Kd=23nM // 4m1d.pdf (14-mer) +4r73 1.60 2015 7.64 Kd=23nM // 4r73.pdf (G6P) +4rpo 1.95 2014 7.64 Kd=22.8nM // 4rpn.pdf (T6C) +4ruz 1.63 2015 7.64 Ki=23.1nM // 4rux.pdf (3w8) +4yk5 1.42 2015 7.64 IC50=0.023uM // 4yk5.pdf (4DV) +5ctb 2.40 2015 7.64 IC50=23nM // 5ctb.pdf (57J) +966c 1.90 1999 7.64 Ki=23nM // 966c.pdf (RS2) +1au0 2.60 1998 7.66 Ki=22nM // 1au0.pdf (SDK) +1f0r 2.10 2000 7.66 Ki=22nM // 1f0r.pdf (815) +1i8i 2.40 2002 7.66 Kd=22nM // 1i8i.pdf (12-mer) +1juy 2.50 1997 7.66 Ki=22nM // 1juy.pdf (H5P) +1nny 2.40 2003 7.66 Ki=22nM // 1nny.pdf (515) +1ppk 1.80 1994 7.66 Ki=22nM // 1ppk.pdf (5-mer) +1q41 2.10 2003 7.66 IC50=22nM // 1q41.pdf (IXM) +1uwh 2.95 2004 7.66 IC50=22nM // 1uwh.pdf (BAX) +1y6a 2.10 2005 7.66 IC50=22nM // 1y6a.pdf (AAZ) +2az9 2.50 2006 7.66 IC50=22nM // 2az9.pdf (8-mer) +2cn0 1.30 2006 7.66 Ki=22nM // 2cn0.pdf (F25) +2fj0 2.70 2006 7.66 IC50=22nM // 2fj0.pdf (TFC) +2xu1 1.45 2011 7.66 IC50=0.022uM // 2xu1.pdf (424) +2ydf 2.75 2011 7.66 Kd=22nM // 2ydf.pdf (IO3) +2yjc 1.14 2011 7.66 IC50=0.022uM // 2yj2.pdf (424) +2yme 2.40 2012 7.66 Kd=22nM // 2ymd.pdf (CWB) +3cde 2.10 2009 7.66 IC50=22nM // 3cde.pdf (N3H) +3d14 1.90 2008 7.66 IC50=22nM // 3d14.pdf (AK1) +3d25 1.30 2009 7.66 IC50=22nM // 3d25.pdf (9-mer) +3dv5 2.10 2009 7.66 IC50=22nM // 3dv1.pdf (BAV) +3fup 2.40 2009 7.66 IC50=21.7nM // 3eyg.pdf (MI1) +3g0f 2.60 2009 7.66 Kd=22nM // 3g0e.pdf (B49) +3k3e 2.70 2010 7.66 IC50=22nM // 3k3e.pdf (PDB) +3k83 2.25 2009 7.66 Ki=0.022uM // 3k83.pdf (F27) +3ow4 2.60 2010 7.66 IC50=22nM // 3ow3.pdf (SMY) +3p7c 2.30 2011 7.66 IC50=0.022uM // 3p5k.pdf (P7C) +3qi1 2.30 2012 7.66 IC50=22nM // 3qi1.pdf (C6A) +3sl5 2.65 2011 7.66 IC50=22nM // 3sl4.pdf (J25) +3way 1.75 2013 7.66 IC50=22nM // 3wav.pdf (DWY) +3wd1 2.30 2013 7.66 IC50=22nM // 3wd0.pdf (ST7) +3zep 2.35 2013 7.66 IC50=22nM // 3zep.pdf (1NX) +4ach 2.60 2012 7.66 Ki=22nM // 4acc.pdf (KDI) +4aw8 2.00 2013 7.66 Kd=22nM // 4aw8.pdf (ZN) +4b74 2.18 2012 7.66 Kd=0.022uM // 4b6e.pdf (1LH) +4bch 2.96 2013 7.66 Ki=22nM // 4bcf.pdf (T7Z) +4bjx 1.59 2013 7.66 IC50=22nM // 4bjx.pdf (73B) +4c4i 2.65 2013 7.66 IC50=0.022uM // 4c4e.pdf (X20) +4d1s 1.66 2014 7.66 IC50=0.022uM // 4d0w.pdf (BJG) +4e5w 1.86 2012 7.66 Ki=22nM // 4e4l.pdf (0NT) +4fbx 2.33 2012 7.66 Kd=22nM // 4fbx.pdf (7-mer) +4g8o 2.71 2013 7.66 Kd=22nM // 4g8o.pdf (96P) +4g8r 2.19 2013 7.66 Kd=22nM // 4g8o.pdf (96P) +4gq4 1.27 2012 7.66 Kd=22nM // 4gq3.pdf (0RT) +4jvj 2.80 2014 7.66 IC50=22nM // 4jvj.pdf (1MV) +4nb3 1.35 2014 7.66 Kd=0.022uM // 4nb3.pdf (15-mer) +4oeu 2.20 2014 7.66 Kd=22nM // 4oes.pdf (HIS) +4ofl 2.70 2014 7.66 Kd=22nM // 4oes.pdf (HIS) +4p73 3.03 2014 7.66 IC50=22nM // 4p71.pdf (GAX) +4q06 1.15 2015 7.66 Kd=22nM // 4pyx.pdf (V90) +4qev 1.80 2014 7.66 Kd=22nM // 4qev.pdf (31O) +4rj7 2.55 2014 7.66 Ki=22nM // 4rj3.pdf (3R1) +4x69 1.42 2015 7.66 IC50=22nM // 4x68.pdf (OP0) +4x6h 1.00 2015 7.66 Ki=22nM // 4x6h.pdf (I37) +4zj5 1.75 2015 7.66 Ki=0.022uM // 4zj4.pdf (10-mer) +4zy4 2.60 2015 7.66 Ki=22nM // 4zy4.pdf (4T3) +5a46 2.63 2015 7.66 Kd=22nM // 5a46.pdf (38O) +5alu 1.87 2015 7.66 IC50=0.022uM // 5ai0.pdf (HD2) +5c4t 1.77 2015 7.66 IC50=21.8nM // 4ypq.pdf (4Y6) +5cal 2.70 2015 7.66 Ki=22nM // 5c8k.pdf (4Z8) +5e1e 2.30 2015 7.66 IC50=0.022uM // 5e1e.pdf (5JG) +5fiv 1.90 1998 7.66 Ki=22nM // 5fiv.pdf (INT) +2bpv 1.90 1999 7.67 Ki=21.2nM // 2bpv.pdf (1IN) +3tiw 1.80 2011 7.67 Kd=21.3nM // 3tiw.pdf (19-mer) +1bjr 2.44 1998 7.68 Ki=21nM // 1bjr.pdf (10-mer) +1cyn 1.85 1996 7.68 Ki<21nM // 1cyn.pdf (11-mer) +1dbj 2.70 1994 7.68 IC50=21nM // 1dbj.pdf (AE2) +1j07 2.35 2003 7.68 Ki=0.021uM // 1j07.pdf (DCU) +1ngw 2.60 2003 7.68 Kd=20.7nM // 1ngw.pdf (MMP) +1o2q 1.50 2003 7.68 Ki=0.021uM // 1o2q.pdf (991) +1oq5 1.50 2004 7.68 IC50=21nM // 1oq5.pdf (CEL) +1t4v 2.00 2005 7.68 Ki=0.021uM // 1t4v.pdf (14A) +1w0z 1.90 2008 7.68 Ki=21nM // 1w0z.pdf (SI1) +1w1g 1.45 2004 7.68 Ki=0.021uM // 1w1g.pdf (4PT) +1y2k 1.36 2005 7.68 IC50=0.021uM // 1y2k.pdf (7DE) +1ze8 2.00 2005 7.68 Ki=21nM // 1ze8.pdf (PIU) +2arm 1.23 2005 7.68 Kd=21nM // 2arm.pdf (OIN) +2cni 2.00 2006 7.68 IC50=21nM // 2cni.pdf (IZF) +2p1c 2.45 2008 7.68 Ki=21nM // 2p1c.pdf (GG3) +2p8s 2.20 2007 7.68 IC50=21nM // 2p8s.pdf (417) +2vci 2.00 2007 7.68 IC50=21nM // 2vci.pdf (2GJ) +2vcj 2.50 2007 7.68 IC50=21nM // 2vci.pdf (2EQ) +2vcx 2.10 2008 7.68 IC50=0.021uM // 2vcq.pdf (D26) +2wxn 2.60 2010 7.68 IC50=21nM // 2wxf.pdf (DLN) +2yln 1.12 2011 7.68 Kd=0.021uM // 2yjp.pdf (CYS) +3c7q 2.10 2008 7.68 IC50=21nM // 3c7q.pdf (XIN) +3eig 1.70 2009 7.68 Ki=21nM // 3eig.pdf (MTX) +3f8c 2.20 2008 7.68 Kd=21nM // 3f8c.pdf (HT1) +3hrb 2.20 2009 7.68 IC50=21nM // 3hrb.pdf (I39) +3miy 1.67 2010 7.68 Kd=21nM // 3miy.pdf (B49) +3v1r 2.80 2012 7.68 IC50=21nM // 3v1r.pdf (JTH) +4anu 2.81 2012 7.68 IC50=21nM // 4anu.pdf (EM7) +4cpz 2.20 2014 7.68 Ki=20.85nM // 4cpm.pdf (ZMR) +4del 1.58 2013 7.68 Kd=21.1nM // 4del.pdf (PGH) +4gh6 2.70 2012 7.68 IC50=0.021uM // 4gh6.pdf (LUO) +4j3m 1.90 2013 7.68 IC50=21nM // 3w51.pdf (AJ8) +4r17 2.10 2014 7.68 IC50=21nM // 4r17.pdf (3K4) +4r18 2.40 2014 7.68 IC50=21nM // 4r17.pdf (ABA) +4ygf 2.00 2015 7.68 Ki=21nM // 4ygf.pdf (AZM) +5ak0 2.03 2015 7.68 IC50=0.021uM // 5ajv.pdf (8V1) +5ek0 3.53 2015 7.68 Ki=20.7nM // 5ek0.pdf (5P2) +2a2x 2.44 2006 7.69 IC50=20.2nM // 2a2x.pdf (NA9) +2itk 1.45 2007 7.69 Ki=20.4nM // 2itk.pdf (6-mer) +4x7i 1.77 2014 7.69 IC50=20.3nM // 4x7i.pdf (3YS) +1b0f 3.00 1998 7.70 Ki=20nM // 1b0f.pdf (SEI) +1bai 2.40 1999 7.70 Ki=20nM // 1bai.pdf (8-mer) +1fzm 1.80 2001 7.70 Kd=20nM // 1fzm.pdf (8-mer) +1gno 2.30 1996 7.70 Ki=20nM // 1gno.pdf (U0E) +1h8y 2.00 2001 7.70 IC50=0.02uM // 1h8y.pdf (MER) +1him 2.90 1994 7.70 IC50=20nM // 1him.pdf (10-mer) +1hww 1.87 2002 7.70 IC50=20nM // 1hww.pdf (SWA) +1iem 2.30 2001 7.70 Ki=20nM // 1iem.pdf (CB4) +1izh 1.90 2002 7.70 Ki=0.02uM // 1izh.pdf (Q50) +1j7z 2.25 2001 7.70 Kd=0.02uM // 1j7z.pdf (16-mer) +1m5e 1.46 2002 7.70 IC50=20.1nM // 1m5e.pdf (AM1) +1mes 1.90 1998 7.70 Ki=20nM // 1mes.pdf (DMP) +1mm6 2.15 2003 7.70 IC50=20nM // 1mm6.pdf (QUS) +1mm7 1.65 2003 7.70 IC50=20nM // 1mm7.pdf (QUS) +1oau 1.80 2004 7.70 Kd=20nM // 1oau.pdf (SER-DNF) +1oz0 2.50 2003 7.70 Kd=20nM // 1oz0.pdf (MS1) +1pyw 2.10 2003 7.70 IC50=20nM // 1pyw.pdf (10-mer) +1q1y 1.90 2004 7.70 IC50=0.02uM // 1q1y.pdf (BB2) +1qpe 2.00 2000 7.70 IC50=20nM // 1qpe.pdf (PP2) +1s39 1.95 2004 7.70 Ki=20nM // 1s39.pdf (AQO) +1sqi 2.15 2004 7.70 IC50<20nM // 1sqi.pdf (869) +1uou 2.11 2004 7.70 Ki=20nM // 1uou.pdf (CMU) +1vja 2.00 2004 7.70 Ki=0.020uM // 1vja.pdf (7IN) +1x0n NMR 2005 7.70 IC50=20nM // 1x0n.pdf (DTF) +1zaf 2.20 2006 7.70 IC50=20nM // 1zaf.pdf (789) +2agv 2.40 2005 7.70 Kd=20nM // 2agv.pdf (BHQ) +2b54 1.85 2005 7.70 IC50=0.020uM // 2b54.pdf (D05) +2bts 1.99 2005 7.70 IC50=20nM // 2bts.pdf (U32) +2c4f 1.72 2006 7.70 IC50=20nM // 2c4f.pdf (GIL) +2d1o 2.02 2006 7.70 Ki=0.02uM // 2d1o.pdf (FA4) +2e9o 2.10 2008 7.70 IC50=20nM // 2e9n.pdf (A58) +2flu 1.50 2006 7.70 Kd=20nM // 2flu.pdf (16-mer) +2fx7 1.76 2006 7.70 Kd=20nM // 2fx7.pdf (16-mer) +2g1r 2.42 2006 7.70 IC50=20nM // 2g1r.pdf (3IG) +2hmu 2.25 2006 7.70 Kd=20nM // 2hmu.pdf (ATP) +2hmv 2.20 2006 7.70 Kd=20nM // 2hmu.pdf (ADP) +2hmw 3.00 2006 7.70 Kd=20nM // 2hmu.pdf (ATP) +2ica 1.56 2006 7.70 IC50=20nM // 2ica.pdf (2IC) +2piy 1.43 2008 7.70 IC50=20nM // 2piy.pdf (528) +2psj 1.80 2007 7.70 Ki=20nM // 2psj.pdf (CEI) +2qoh 1.95 2007 7.70 IC50=20nM // 2qoh.pdf (P3Y) +2uw0 2.00 2007 7.70 IC50=20nM // 2uw0.pdf (GVK) +2ves 1.90 2008 7.70 Ki=20nM // 2ves.pdf (GVR) +2who 2.00 2009 7.70 IC50=20nM // 2who.pdf (VGI) +2yer 1.83 2012 7.70 IC50=0.02uM // 2yer.pdf (TQ1) +2zjw 2.40 2009 7.70 Ki=0.02uM // 2zjw.pdf (REF) +2zyb 2.55 2009 7.70 IC50=20nM // 2zm1.pdf (KSL) +3asx 2.00 2011 7.70 IC50=20nM // 3asx.pdf (D99) +3b7r 1.81 2008 7.70 Ki=20nM // 2r59.pdf (BIR) +3chq 2.09 2008 7.70 IC50=20nM // 3cho.pdf (4BQ) +3ewc 2.11 2009 7.70 Ki=20nM // 3ewc.pdf (MCF) +3eyh 2.00 2009 7.70 IC50=20nM // 3eyg.pdf (IZA) +3f3e 1.80 2008 7.70 Kd=20nM // 3f3d.pdf (LEU) +3fei 2.40 2009 7.70 IC50=0.02uM // 3fei.pdf (CTM) +3g0e 1.60 2009 7.70 Kd=20nM // 3g0e.pdf (B49) +3hy5 3.04 2009 7.70 Kd=20nM // 3hx3.pdf (RET) +3i51 1.80 2010 7.70 Ki=0.02uM // 3hgi.pdf (45C) +3inh 1.80 2010 7.70 IC50=0.02uM // 3ind.pdf (569) +3k7f 1.95 2009 7.70 Ki=0.02uM // 3k7f.pdf (F2C) +3lhg 2.10 2010 7.70 IC50=0.02uM // 3lhg.pdf (Z81) +3n7r 2.90 2010 7.70 Kd=20nM // 3n7p.pdf (N7R) +3n7s 2.10 2010 7.70 Kd=20nM // 3n7p.pdf (3N6) +3olf 1.90 2011 7.70 IC50=20nM // 3olf.pdf (OLF) +3p7i 1.71 2011 7.70 Kd=19.9nM // 3p7i.pdf (P7I) +3q0z 2.29 2011 7.70 IC50=20nM // 3q0z.pdf (23E) +3qcy 2.20 2011 7.70 IC50=20nM // 3qcq.pdf (3Q3) +3qu0 1.95 2012 7.70 IC50=0.02uM // 3qqk.pdf (X40) +3qxp 1.75 2012 7.70 IC50=0.02uM // 3qqk.pdf (X64) +3th9 1.34 2011 7.70 Ki=20nM // 3th9.pdf (9Y9) +3tpr 2.55 2011 7.70 IC50=19.9nM // 3tpr.pdf (5HA) +3zxr 2.15 2012 7.70 IC50=0.02uM // 3zxr.pdf (IQ1) +4acc 2.21 2012 7.70 Ki=20nM // 4acc.pdf (7YG) +4bnu 2.00 2013 7.70 IC50=0.02uM // 4bnt.pdf (9KQ) +4bnx 2.30 2013 7.70 IC50=0.02uM // 4bnt.pdf (O74) +4bty 3.10 2013 7.70 IC50=0.020uM // 4btw.pdf (JWF) +4c36 1.98 2013 7.70 IC50=19.8nM // 4c33.pdf (ZO9) +4cby 2.72 2013 7.70 IC50=0.02uM // 4cbt.pdf (KEE) +4cpt 1.70 2014 7.70 Ki=20nM // 4coe.pdf (1T8) +4d0w 1.77 2014 7.70 IC50=0.02uM // 4d0w.pdf (VVQ) +4d2s 2.50 2015 7.70 IC50=0.02uM // 4d2r.pdf (DYK) +4dfn 2.48 2012 7.70 IC50=0.02uM // 4dfl.pdf (0K1) +4dk7 2.45 2012 7.70 IC50=0.02uM // 4dk7.pdf (0KS) +4e7r 2.25 2012 7.70 Ki=0.02uM // 4e7r.pdf (ONW) +4e9d 2.75 2012 7.70 Kd=20nM // 4e9c.pdf (10-mer) +4fsl 2.50 2012 7.70 Ki=20nM // 4fsl.pdf (0VB) +4gcj 1.42 2012 7.70 IC50=0.02uM // 3qqk.pdf (X64) +4j8r 2.30 2013 7.70 Kd=20nM // 4j8r.pdf (16-mer) +4k2g 2.30 2014 7.70 IC50=0.02uM // 4k2f.pdf (1OQ) +4kln 2.62 2013 7.70 Kd=0.02uM // 4kln.pdf (AGS) +4l02 2.75 2013 7.70 IC50=0.02uM // 4l02.pdf (1V2) +4n8e 2.30 2014 7.70 IC50=0.020uM // 4n8d.pdf (2KV) +4nie 2.01 2013 7.70 IC50=20nM // 4nie.pdf (NBH) +4nld 2.75 2014 7.70 IC50=0.02uM // 4nld.pdf (2N7) +4nw5 1.94 2014 7.70 IC50=0.02uM // 4nw5.pdf (2NR) +4o09 1.96 2014 7.70 Ki=20nM // 4o04.pdf (2R6) +4pry 1.70 2015 7.70 IC50=0.020uM // 4pry.pdf (5-mer) +4q0l 2.00 2015 7.70 Kd=20nM // 4pyx.pdf (V14) +4tmk 1.98 1998 7.70 Kd=20nM // 4tmk.pdf (T5A) +4tw9 2.40 2014 7.70 IC50=0.02uM // 4tw9.pdf (386) +4tyt 1.80 2014 7.70 IC50=0.02uM // 4tyt.pdf (S3C) +4v1f 1.70 2015 7.70 IC50~20nM // 4v1f.pdf (BQ1) +4yz9 2.46 2015 7.70 IC50=20nM // 4yz9.pdf (4K7) +4zga 2.60 2015 7.70 IC50=0.02uM // 4zg6.pdf (4O3) +5c8k 3.00 2015 7.70 Ki=20nM // 5c8k.pdf (4YV) +5hvp 2.00 1991 7.70 Ki=20nM // 5hvp.pdf (6-mer) +3lk8 1.80 2010 7.71 Kd=19.7nM // 3lk8.pdf (Z79) +4c37 1.70 2013 7.71 IC50=19.7nM // 4c33.pdf (Z21) +4mmp 1.57 2014 7.71 Kd=19.7nM // 4mmp.pdf (SLB) +1ajv 2.00 1997 7.72 Ki=19.1nM // 1ajv.pdf (NMB) +1bl7 2.50 1999 7.72 IC50=0.019uM // 1bl7.pdf (SB4) +1caq 1.80 1999 7.72 Ki=19nM // 1caq.pdf (DPS) +1cnw 2.00 1995 7.72 Kd=19nM // 1cnw.pdf (EG1) +1j4r 1.80 2001 7.72 Ki=0.019uM // 1j4r.pdf (001) +1oif 2.12 2003 7.72 Kd=19nM // 1oif.pdf (IFM) +1p93 2.70 2003 7.72 Kd=19nM // 1p93.pdf (DEX) +1uom 2.28 2003 7.72 IC50=19nM // 1uom.pdf (PTI) +1yk7 2.50 2005 7.72 IC50=19nM // 1yk7.pdf (NBL) +2l84 NMR 2011 7.72 Kd=19nM // 2l84.pdf (J28) +2pjb 1.70 2008 7.72 IC50=19nM // 2piy.pdf (983) +2wf3 2.08 2009 7.72 IC50=19nM // 2wf1.pdf (ZY3) +2x2c 2.41 2010 7.72 Kd=19nM // 2x2c.pdf (11-mer) +2zjf 2.40 2008 7.72 IC50=19nM // 2zjf.pdf (BSU) +3c43 2.30 2008 7.72 IC50=19nM // 3c43.pdf (315) +3d4f 1.55 2009 7.72 Kd=19nM // 3d4f.pdf (LN1) +3e8n 2.50 2009 7.72 IC50=19nM // 3e8n.pdf (VRA) +3el5 1.60 2009 7.72 Kd=18.9nM // 3ekp.pdf (1UN) +3g9e 2.30 2009 7.72 IC50=0.019uM // 3g8i.pdf (RO7) +3h8c 2.50 2009 7.72 Ki=0.019uM // 3h89.pdf (NSZ) +3hnz 2.75 2010 7.72 IC50=19nM // 3hnz.pdf (PMN) +3owb 2.05 2011 7.72 IC50=19nM // 3ow6.pdf (BSM) +3vjc 1.89 2012 7.72 Kd=18.9nM // 3vjc.pdf (ZGA) +3w2r 2.05 2013 7.72 IC50=19nM // 3w2r.pdf (W2R) +4a4w 2.00 2012 7.72 Kd=19nM // 4a4v.pdf (YFB) +4egk 1.69 2012 7.72 Kd=19nM // 4egh.pdf (RDC) +4fzg 3.00 2012 7.72 IC50=19nM // 4fzc.pdf (4-mer) +4hhz 2.72 2013 7.72 IC50=0.019uM // 4hhy.pdf (15S) +4hvh 2.30 2013 7.72 IC50=19.0nM // 4hvd.pdf (19R) +4im0 2.40 2013 7.72 IC50=19nM // 4im0.pdf (1FV) +4j1e 1.78 2013 7.72 IC50=19nM // 3zlq.pdf (1HM) +4mw1 2.49 2014 7.72 IC50=19nM // 4mvw.pdf (44F) +4n9d 1.70 2014 7.72 IC50=0.019uM // 4n9b.pdf (2HJ) +4uvw 2.10 2015 7.72 IC50=19nM // 4uvl.pdf (NYJ) +4x6y 2.10 2015 7.72 IC50=19.1nM // 4x6x.pdf (S94) +4xe0 2.43 2015 7.72 IC50=19nM // 4xe0.pdf (40L) +4ztn 2.23 2015 7.72 IC50=19nM // 4ztl.pdf (4S3) +5als 2.57 2015 7.72 IC50=0.019uM // 5ai0.pdf (5DQ) +5em7 2.81 2015 7.72 Ki=0.019uM // 5em7.pdf (5Q4) +2aou 2.30 2005 7.73 Ki=18.6nM // 2aou.pdf (CQA) +3ljg 1.31 2010 7.73 Ki=18.6nM // 3lik.pdf (EEF) +1bqo 2.30 1999 7.74 IC50=18.4nM // 1bqo.pdf (N25) +1d8f 2.40 2000 7.74 IC50=18nM // 1d8f.pdf (SPI) +1eas 1.80 1995 7.74 Ki=18nM // 1eas.pdf (TFK) +1f0s 2.10 2000 7.74 Ki=18nM // 1f0s.pdf (PR2) +1h36 2.80 2003 7.74 IC50=18nM // 1h36.pdf (R88) +1heg 2.20 1994 7.74 Ki=18nM // 1heg.pdf (8-mer) +1j36 2.40 2003 7.74 Ki=18nM // 1j36.pdf (LPR) +1lee 1.90 2002 7.74 Ki=18nM // 1lee.pdf (R36) +1nfu 2.05 2003 7.74 Ki=18nM // 1nfu.pdf (RRP) +1qbo 1.80 2000 7.74 Ki=18nM // 1qbo.pdf (711) +1qiw 2.30 2000 7.74 Kd=18nM // 1qiw.pdf (DPD) +1qj6 2.20 2000 7.74 IC50=18nM // 1qj6.pdf (167) +1rd4 2.40 2004 7.74 Kd=18.3nM // 1rd4.pdf (L08) +1sbg 2.30 1994 7.74 Ki=18nM // 1sbg.pdf (IM1) +1txr 2.00 2004 7.74 Ki=18nM // 1txr.pdf (BES) +1usn 1.80 1998 7.74 Ki=0.018uM // 1usn.pdf (IN9) +1wu1 2.30 2005 7.74 IC50=18nM // 1wu1.pdf (D91) +1x70 2.10 2005 7.74 IC50=18nM // 1x70.pdf (715) +2adu 1.90 2005 7.74 Ki=18nM // 2adu.pdf (R20) +2bmg 2.70 2006 7.74 Ki=18nM // 2bmg.pdf (I1H) +2chx 2.50 2006 7.74 IC50=18nM // 2chw.pdf (090) +2jt5 NMR 2008 7.74 Ki=18nM // 2jt5.pdf (JT5) +2oh0 2.20 2007 7.74 IC50=18nM // 2oh0.pdf (2PY) +2pj8 1.70 2008 7.74 IC50=18nM // 2piy.pdf (17A) +2uw7 2.10 2007 7.74 IC50=18nM // 2uw3.pdf (GVP) +2v59 2.40 2009 7.74 Kd=18nM // 2v58.pdf (LZK) +3b7u 1.90 2008 7.74 Ki=18nM // 3b7u.pdf (KEL) +3i7c 1.98 2010 7.74 IC50=0.018uM // 3i7b.pdf (BK12) +3mbl 2.60 2010 7.74 IC50=0.018uM // 3mbl.pdf (LSG) +3nb5 1.80 2011 7.74 Ki=18nM // 3nb5.pdf (R21) +3o9v 2.75 2011 7.74 IC50=18nM // 3o95.pdf (10T) +3ohh 2.01 2011 7.74 IC50=18nM // 3ohf.pdf (3HH) +3p7b 1.90 2011 7.74 IC50=0.018uM // 3p5k.pdf (P7B) +3ps6 2.60 2011 7.74 Ki=18nM // 3pre.pdf (3PS) +3qk5 2.20 2011 7.74 IC50=18nM // 3qk5.pdf (QK5) +3tvc 2.43 2012 7.74 Ki=18nM // 3ts4.pdf (E3P) +3twd 1.90 2011 7.74 IC50=0.018uM // 3twd.pdf (GOB) +3wcb 3.00 2014 7.74 IC50=0.018uM // 3wc9.pdf (8PH) +3ztx 1.95 2012 7.74 IC50=18.4nM // 3ztx.pdf (ZTX) +4anw 2.31 2012 7.74 IC50=18nM // 4anu.pdf (O92) +4anx 2.73 2012 7.74 IC50=18nM // 4anu.pdf (534) +4auj 1.53 2013 7.74 Kd=18.3nM // 4auj.pdf (HNW) +4auy 2.10 2012 7.74 Kd=18.3nM // 4auy.pdf (HNW) +4cae 1.46 2014 7.74 Ki=18nM // 4cae.pdf (3F3) +4cpq 2.35 2014 7.74 Ki=18nM // 4coe.pdf (9MW) +4gmc 2.70 2013 7.74 IC50=0.018uM // 4gmc.pdf (1BI) +4i71 1.28 2013 7.74 Ki=18nM // 4i71.pdf (AGV) +4i9z 2.08 2014 7.74 IC50=18.2nM // 4i9z.pdf (5BA) +4ipf 1.70 2013 7.74 IC50=18nM // 4ipf.pdf (1F0) +4j22 2.12 2013 7.74 Kd=18nM // 3w51.pdf (AJ7) +4jhq 1.99 2013 7.74 IC50=18nM // 4jhq.pdf (B6F) +4jik 1.90 2013 7.74 IC50=0.018uM // 4jik.pdf (1KO) +4kjv 1.70 2013 7.74 IC50=18nM // 4kju.pdf (1RK) +4mm5 3.20 2013 7.74 Kd=18nM // 4mm4.pdf (SRE) +4ph4 2.80 2014 7.74 IC50=18nM // 4ph4.pdf (2UG) +4pp5 2.00 2014 7.74 Kd=18nM // 4poh.pdf (2W0) +4xnw 2.70 2015 7.74 Ki=18.4nM // 4xnv.pdf (2ID) +1rhq 3.00 2004 7.75 IC50=17.7nM // 1rhq.pdf (5-mer) +2jkm 2.31 2008 7.75 IC50=17.76nM // 2jkk.pdf (BII) +3vqs 1.90 2012 7.75 IC50=0.0178uM // 3vqs.pdf (JT1) +4l23 2.50 2014 7.75 IC50=17.9nM // 4l23.pdf (X6K) +4x50 2.00 2015 7.75 Kd=17.7nM // 4x50.pdf (3X8) +1hdt 2.60 1995 7.76 Ki=17.2nM // 1hdt.pdf (4-mer) +2ccc 1.70 2006 7.76 Kd=17.57nM // 2ccc.pdf (LFN) +2zpk 1.80 2008 7.76 Kd=17.5nM // 2zpk.pdf (8-mer) +3q3b 2.70 2011 7.76 IC50=17.2nM // 3q3b.pdf (55E) +4c38 1.58 2013 7.76 IC50=17.4nM // 4c33.pdf (VUP) +4hwp 1.81 2013 7.76 Ki=17.2nM // 4hwo.pdf (X16) +4z2b 1.80 2015 7.76 Ki=17.5nM // 4z2b.pdf (4LC) +1axs 2.60 1998 7.77 Kd=17nM // 1axs.pdf (HOP) +1ek1 3.10 2000 7.77 Ki=17nM // 1ek1.pdf (CIU) +1my2 1.80 2003 7.77 Ki=17nM // 1my2.pdf (AMQ) +1pi5 1.49 2004 7.77 Ki=17nM // 1pi5.pdf (SM2) +1wss 2.60 2005 7.77 IC50=17nM // 1wss.pdf (3CB) +1xh9 1.64 2005 7.77 Kd=17nM // 1xh9.pdf (R69) +2bdy 1.61 2006 7.77 IC50=17nM // 2bdy.pdf (UNB) +2fx9 2.10 2006 7.77 Kd=17nM // 2fx7.pdf (14-mer) +2g70 2.40 2007 7.77 Ki=17nM // 2g70.pdf (HNT) +2jh6 2.21 2007 7.77 Ki=17nM // 2jh6.pdf (894) +2jsd NMR 2007 7.77 Kd=17nM // 2jsd.pdf (NGH) +2lzg NMR 2012 7.77 Kd=16.9nM // 2lzg.pdf (13Q) +2osc 2.80 2007 7.77 IC50=17nM // 2oo8.pdf (MUH) +2pj7 1.77 2008 7.77 IC50=17nM // 2piy.pdf (235) +2qe2 2.90 2007 7.77 IC50=17nM // 2qe2.pdf (452) +2qm9 2.31 2007 7.77 Kd=17nM // 2q9s.pdf (TDZ) +2vv9 1.90 2008 7.77 IC50=0.017uM // 2vv9.pdf (IM9) +3chs 2.55 2008 7.77 IC50=17nM // 3cho.pdf (4BU) +3cyw 1.40 2008 7.77 Ki=17nM // 3cyw.pdf (017) +3d7g 1.75 2008 7.77 IC50=17nM // 3d7d.pdf (MUD) +3dsz 2.00 2009 7.77 Kd=17.1nM // 3dsz.pdf (LIZ) +3et7 2.70 2009 7.77 IC50=17nM // 3et7.pdf (349) +3gm0 2.40 2009 7.77 Kd=17nM // 3gkz.pdf (B41) +3hy9 2.02 2009 7.77 IC50=17nM // 3hy7.pdf (098) +3io7 2.60 2009 7.77 Ki=0.017uM // 3io7.pdf (1P5) +3iop 2.20 2010 7.77 IC50=17nM // 3ion.pdf (8I1) +3k5c 2.12 2010 7.77 IC50=17nM // 3k5c.pdf (0BI) +3kwb 2.02 2010 7.77 IC50=17nM // 3kwb.pdf (ORH) +3mi2 1.20 2010 7.77 Ki=17nM // 3mi2.pdf (PFU) +3qpn 2.00 2011 7.77 IC50=17nM // 3qpn.pdf (PFK) +3r22 2.90 2011 7.77 IC50=17nM // 3r21.pdf (D37) +3rcd 3.21 2011 7.77 IC50=17nM // 3rcd.pdf (03P) +3rq7 1.55 2011 7.77 IC50=17nM // 3rq7.pdf (7-mer) +3ske 1.97 2011 7.77 IC50=17nM // 3ska.pdf (054) +3tzm 1.70 2012 7.77 Ki=17nM // 3tzm.pdf (085) +3uvq 2.20 2012 7.77 Kd=17nM // 3uvq.pdf (FS8) +3uw4 1.79 2012 7.77 Ki=0.017uM // 3uw4.pdf (4-mer) +4alu 2.60 2013 7.77 IC50=17nM // 4alu.pdf (79O) +4cpx 1.85 2014 7.77 Ki=17nM // 4coe.pdf (V78) +4dh6 2.50 2012 7.77 IC50=16.8nM // 4dh6.pdf (0KN) +4g1f 2.90 2013 7.77 IC50=17nM // 4g1f.pdf (0WG) +4gzt 2.19 2012 7.77 Ki=17.0nM // 4gzp.pdf (G39) +4hvg 2.75 2013 7.77 IC50=17.0nM // 4hvd.pdf (19Q) +4jyv 2.19 2013 7.77 Ki=17nM // 4jyu.pdf (1OJ) +4ke0 2.30 2013 7.77 IC50=17nM // 4k8s.pdf (1R8) +4lov 1.50 2014 7.77 Kd=17.1nM // 4lov.pdf (KGM) +4m3q 2.72 2013 7.77 IC50=17nM // 4m3q.pdf (24K) +4md6 2.00 2014 7.77 IC50=17nM // 4md6.pdf (24E) +4nga 2.15 2014 7.77 Ki=17nM // 4nga.pdf (2KF) +4obp 2.27 2014 7.77 IC50=17nM // 4obo.pdf (2QU) +4oho 2.58 2014 7.77 IC50=17nM // 4ohk.pdf (2TG) +4pge 2.00 2015 7.77 Kd=17nM // 4pg9.pdf (9-mer) +4rj8 2.50 2014 7.77 Ki=17nM // 4rj3.pdf (3QS) +4w9o 1.27 2014 7.77 Ki=17nM // 4w9o.pdf (3JQ) +4wsy 2.30 2015 7.77 IC50=0.017uM // 4wsy.pdf (3U5) +4y83 2.89 2015 7.77 IC50=17nM // 4y83.pdf (49B) +5apr 2.10 1991 7.77 Ki=17nM // 5apr.pdf (9-mer) +5cbm 2.30 2015 7.77 Ki=17nM // 4zqt.pdf (4ZN) +5csz 1.80 2015 7.77 Kd=17nM // 5csz.pdf (11-mer) +6apr 2.50 1991 7.77 Ki<=17nM // 6apr.pdf (6-mer) +2bu5 2.35 2006 7.78 IC50=0.0165uM // 2bu5.pdf (TF1) +2q6c 2.00 2007 7.78 IC50=16.7nM // 2q6b.pdf (HR1) +4jln 2.15 2014 7.78 IC50=16.7nM // 4jlj.pdf (18V) +4kni 1.80 2013 7.78 Kd=16.7nM // 4kni.pdf (E1E) +4knn 1.40 2013 7.78 Kd=16.7nM // 4kni.pdf (E1F) +4q1d 2.00 2015 7.78 Ki=16.6nM // 4q1a.pdf (2Y1) +1j19 2.40 2003 7.79 Kd=16.4nM // 1j19.pdf (16-mer) +1ywh 2.70 2005 7.79 Kd=16.4nM // 1ywh.pdf (13-mer) +2zwz 2.36 2009 7.79 Kd=16.3nM // 2zwz.pdf (ZWZ) +1al7 2.60 1997 7.80 Ki=16nM // 1al7.pdf (HST) +1cwc 1.86 1996 7.80 IC50=16.0nM // 1cwc.pdf (11-mer) +1f28 1.90 2001 7.80 Ki=16nM // 1f28.pdf (F89) +1g49 1.90 2001 7.80 IC50=16nM // 1g49.pdf (111) +1q6j 2.20 2003 7.80 IC50=0.016uM // 1q6j.pdf (335) +1u1b 2.00 2005 7.80 Kd=16nM // 1u1b.pdf (PAX) +1v48 2.20 2004 7.80 Ki=16nM // 1v48.pdf (HA1) +1x8t 1.90 2005 7.80 Ki=16nM // 1x8t.pdf (RC1) +2chz 2.60 2006 7.80 IC50=16nM // 2chw.pdf (093) +2ea2 2.50 2008 7.80 IC50=16nM // 2ea2.pdf (F77) +2hd6 1.80 2006 7.80 Ki=16nM // 2hd6.pdf (BOS) +2i19 2.28 2006 7.80 Ki=16nM // 2i19.pdf (1BY) +2oph 2.40 2007 7.80 IC50=16nM // 2oph.pdf (277) +2ra0 2.30 2008 7.80 Ki=15.9nM // 2ra0.pdf (JNJ) +2wl0 1.90 2009 7.80 Ki=16nM // 2wkz.pdf (5AH) +3agl 2.10 2010 7.80 Ki=16nM // 3agl.pdf (A03) +3czv 2.00 2008 7.80 Ki=16nM // 3czv.pdf (AZM) +3g5v 2.00 2010 7.80 Kd=16nM // 3g5v.pdf (16-mer) +3g8o 1.90 2010 7.80 IC50=16nM // 3g8n.pdf (GKK) +3hq5 2.10 2010 7.80 IC50=16nM // 3g8n.pdf (GKK) +3kba 2.00 2009 7.80 IC50=16nM // 3kba.pdf (WOW) +3oy1 1.70 2011 7.80 IC50=16nM // 3oy1.pdf (589) +3phe 2.20 2010 7.80 IC50=16nM // 3phe.pdf (C9A) +3qgy 2.10 2011 7.80 Ki=16nM // 3qgw.pdf (L7O) +3rwj 2.70 2012 7.80 IC50=16nM // 3rwc.pdf (8-mer) +3ryj 1.39 2011 7.80 Kd=16nM // 3ryj.pdf (RYJ) +3s3i 1.80 2012 7.80 IC50=16nM // 3s3i.pdf (CQ0) +3t07 3.30 2011 7.80 IC50=16nM // 3t07.pdf (09C) +3unz 2.80 2012 7.80 Kd=16nM // 3unj.pdf (0BZ) +4a9r 2.85 2012 7.80 IC50=16nM // 4a9r.pdf (RU5) +4aa5 2.38 2012 7.80 IC50=16nM // 4a9y.pdf (NQB) +4c1m 2.00 2013 7.80 Kd=15.8nM // 4c1m.pdf (NIH) +4fny 2.45 2012 7.80 IC50=0.016uM // 4fny.pdf (I3K) +4fnz 2.60 2012 7.80 IC50=0.016uM // 4fny.pdf (NZF) +4glx 1.90 2012 7.80 Kd=16nM // 4glw.pdf (0XS) +4hvs 1.90 2013 7.80 IC50=0.016uM // 4hvs.pdf (647) +4ijp 2.25 2013 7.80 IC50=0.016uM // 4ifc.pdf (1EH) +4j3l 2.09 2013 7.80 Kd=16nM // 3w51.pdf (AJ5) +4jzr 2.10 2013 7.80 IC50=15.8nM // 4jzr.pdf (4JR) +4n6z 2.20 2013 7.80 Ki=16nM // 4n6z.pdf (2HW) +4p44 1.75 2015 7.80 IC50=16nM // 4p44.pdf (2F7) +4p45 1.87 2015 7.80 IC50=16nM // 4p44.pdf (2F9) +4pg9 2.40 2015 7.80 Kd=16nM // 4pg9.pdf (9-mer) +4qem 1.20 2014 7.80 Kd=16nM // 4qem.pdf (HC4) +4qjw 1.55 2015 7.80 Kd=16nM // 4qiy.pdf (WWO) +4qxt 1.58 2015 7.80 Kd=16nM // 4qxt.pdf (19-mer) +4r93 1.71 2014 7.80 Ki=16nM // 4r8y.pdf (779) +4rj4 2.78 2014 7.80 Ki=16nM // 4rj3.pdf (3QW) +4uiv 1.72 2015 7.80 IC50=15.8nM // 4uit.pdf (XZB) +4uxq 1.85 2014 7.80 Kd=16.0nM // 4uxq.pdf (0LI) +4w9p 1.50 2014 7.80 Ki=16nM // 4w9o.pdf (3JR) +4x6j 1.59 2015 7.80 Ki=16nM // 4x6h.pdf (3Y2) +5cte 2.34 2015 7.80 IC50=0.016uM // 5ctb.pdf (57L) +5cy3 1.76 2015 7.80 IC50=16nM // 5cxh.pdf (55Y) +2yem 2.30 2011 7.81 IC50=15.5nM // 2ydw.pdf (WSH) +4gr3 1.49 2013 7.81 Ki=15.5nM // 4gql.pdf (R45) +4o4y 1.85 2014 7.81 Kd=15.5nM // 4ma3.pdf (14-mer) +1b6h 1.80 1998 7.82 Kd=0.015uM // 1b6h.pdf (3-mer) +1e59 1.30 2002 7.82 Ki=15nM // 1e59.pdf (VO3) +1eat 2.00 1995 7.82 Ki=15nM // 1eat.pdf (TFI) +1gfw 2.80 2000 7.82 Ki=15nM // 1gfw.pdf (MSI) +1nde 3.00 2002 7.82 Ki=15nM // 1nde.pdf (MON) +1nf8 1.60 2003 7.82 Kd=0.015uM // 1nf8.pdf (ISC) +1njs 1.98 2003 7.82 Ki=15nM // 1njs.pdf (KEU) +1nvs 1.80 2003 7.82 Ki=15nM // 1nvs.pdf (UCM) +1q3d 2.20 2003 7.82 IC50=15nM // 1q3d.pdf (STO) +1sqq 3.00 2005 7.82 Kd=15nM // 1sqb.pdf (MOAS) +1yly 1.25 2005 7.82 Ki=0.015uM // 1yly.pdf (CB4) +2a4r 2.40 2006 7.82 Ki=15nM // 2a4r.pdf (BNH) +2b8l 1.70 2005 7.82 IC50=15nM // 2b8l.pdf (5HA) +2bdl 2.00 2006 7.82 IC50=15nM // 2bdl.pdf (4PR) +2cf9 1.79 2006 7.82 Ki=0.015uM // 2cf9.pdf (348) +2euf 3.00 2006 7.82 IC50=15nM // 2euf.pdf (LQQ) +2f9v 2.60 2007 7.82 Ki=15nM // 2f9v.pdf (BN6) +2j34 2.01 2006 7.82 Ki=15nM // 2j34.pdf (GS6) +2jg0 1.50 2007 7.82 Kd=15nM // 2jf4.pdf (TTZ) +2o4n 2.00 2006 7.82 Kd=15nM // 2o4k.pdf (TPV) +2o5k 3.20 2007 7.82 IC50=15nM // 2o5k.pdf (HBM) +2o7n 1.75 2007 7.82 IC50=15nM // 2o7n.pdf (2O7) +2oc0 2.30 2007 7.82 Ki=15nM // 2obo.pdf (HU1) +2pj5 1.65 2008 7.82 IC50=15nM // 2piy.pdf (11B) +2ptz 1.65 2007 7.82 Ki=15nM // 2pty.pdf (PAH) +2pu0 1.90 2007 7.82 Ki=15nM // 2pty.pdf (PAH) +2x6e 3.35 2010 7.82 IC50=15nM // 2x6d.pdf (YM4) +2xbx 1.85 2010 7.82 Ki=15nM // 2xbv.pdf (RR8) +2xfi 1.73 2010 7.82 IC50=15nM // 2xfi.pdf (XFI) +2xjg 2.25 2010 7.82 Kd=15nM // 2xab.pdf (XJG) +3bi6 2.20 2007 7.82 IC50=15nM // 3bi6.pdf (396) +3dz6 1.83 2009 7.82 IC50=15nM // 3dz2.pdf (M8E) +3gcp 2.25 2009 7.82 Kd=15nM // 3gcp.pdf (SB2) +3koo 2.79 2010 7.82 IC50=15nM // 3koo.pdf (24D) +3l13 3.00 2010 7.82 IC50=15nM // 3l13.pdf (JZW) +3mj1 1.72 2010 7.82 Kd=15nM // 3miy.pdf (614) +3mj2 1.90 2010 7.82 IC50=15nM // 3miy.pdf (MJG) +3n2p 1.65 2011 7.82 Ki=15nM // 3mzc.pdf (AYX) +3n51 2.10 2010 7.82 IC50=15nM // 3mwu.pdf (BK3) +3ncz 3.00 2010 7.82 IC50=15nM // 3ncz.pdf (3NC) +3odi 2.20 2011 7.82 Kd=15nM // 3odi.pdf (11-mer) +3prs 1.38 2011 7.82 Ki=15nM // 3ms3.pdf (RIT) +3tpp 1.60 2011 7.82 IC50=15nM // 3tpp.pdf (5HA) +3uo6 2.80 2012 7.82 Kd=15nM // 3unj.pdf (0BY) +3uph 2.00 2012 7.82 IC50=15nM // 3uph.pdf (0C1) +3vx3 2.10 2013 7.82 Kd=15nM // 3vx3.pdf (ADP) +3we4 2.00 2014 7.82 IC50=15nM // 3we4.pdf (5FI) +3zp9 1.31 2013 7.82 Kd=15nM // 3zp9.pdf (9TH) +4a4l 2.35 2012 7.82 IC50=0.015uM // 4a4l.pdf (939) +4b0g 2.50 2013 7.82 IC50=15nM // 4b0g.pdf (VEK) +4bfp 2.40 2013 7.82 IC50=15nM // 4bfp.pdf (SWY) +4bgg 2.56 2013 7.82 IC50=15nM // 4bgg.pdf (844) +4k0y 1.95 2013 7.82 Ki=15nM // 4k0y.pdf (1OA) +4n9e 1.72 2014 7.82 IC50=0.015uM // 4n9b.pdf (2HL) +4no9 2.90 2014 7.82 IC50=15nM // 4nnn.pdf (2L0) +4o13 1.75 2014 7.82 IC50=15nM // 4o13.pdf (2P1) +4pp3 2.00 2014 7.82 Kd=15nM // 4poh.pdf (2VZ) +4qpd 2.10 2015 7.82 Kd=15nM // 4qpd.pdf (THG) +4wuy 1.63 2015 7.82 IC50<15nM // 4wuy.pdf (3UJ) +4x9r 1.40 2015 7.82 IC50=0.015uM // 4x9r.pdf (6-mer) +4y5h 2.06 2015 7.82 IC50=15nM // 4y46.pdf (519) +4z1q 1.40 2015 7.82 IC50=0.015uM // 4z1q.pdf (558) +4zsa 2.00 2015 7.82 IC50=15nM // 4zsa.pdf (4UT) +5ake 2.26 2015 7.82 IC50=0.015uM // 5ai0.pdf (6N0) +5bq0 1.57 2015 7.82 IC50=15nM // 5bpy.pdf (4US) +1m5f 1.95 2002 7.83 IC50=14.8nM // 1m5f.pdf (AM1) +3mz3 3.20 2010 7.83 Ki=14.8nM // 3mz3.pdf (B3N) +3ole 1.55 2011 7.83 Ki=14.7nM // 3old.pdf (7-mer) +4gr8 1.30 2013 7.83 Ki=14.7nM // 4gql.pdf (R4C) +3cd7 2.05 2008 7.84 Kd=14.3nM // 3cct.pdf (882) +3ibl 1.55 2009 7.84 Ki=14.6nM // 3ibi.pdf (O59) +3n2u 1.81 2010 7.84 Ki=14.3nM // 3n2u.pdf (D3X) +3olg 2.30 2011 7.84 Ki=14.3nM // 3old.pdf (7-mer) +3ttn 2.00 2012 7.84 Kd=14.3nM // 3ttm.pdf (SPD) +3twj 2.90 2012 7.84 IC50=14.5nM // 3twj.pdf (07R) +4gzp 2.30 2012 7.84 Ki=14.3nM // 4gzp.pdf (G39) +1a94 2.00 1999 7.85 Ki=14nM // 1a94.pdf (8-mer) +1b8y 2.00 1999 7.85 Ki=14nM // 1b8y.pdf (IN7) +1cny 2.30 1995 7.85 Kd=14nM // 1cny.pdf (EG3) +1jwt 2.50 2002 7.85 Ki=14nM // 1jwt.pdf (BLI) +1laf 2.06 1995 7.85 Kd=14nM // 1laf.pdf (ARG) +1lbf 2.05 2002 7.85 Kd=0.014uM // 1lbf.pdf (137) +1lst 1.80 1994 7.85 Kd=14nM // 1lst.pdf (LYS) +1o2t 1.62 2003 7.85 Ki=0.014uM // 1o2t.pdf (783) +1w12 2.40 2008 7.85 Ki=14nM // 1w0z.pdf (SL1) +1x78 2.30 2005 7.85 IC50=14.0nM // 1x78.pdf (244) +2fle 1.90 2007 7.85 Ki=14nM // 2fle.pdf (AI) +2gv7 2.20 2006 7.85 Ki=14nM // 2gv7.pdf (672) +2oz7 1.80 2007 7.85 Ki=14nM // 2oz7.pdf (CA4) +2x8e 2.50 2010 7.85 IC50=14nM // 2x8d.pdf (X8E) +2xcs 2.10 2010 7.85 IC50=14nM // 2xcr.pdf (RXV) +3bel 2.30 2008 7.85 IC50=0.014uM // 3bel.pdf (POX) +3bi0 1.67 2008 7.85 IC50=14nM // 3bhx.pdf (EPE) +3c84 1.94 2008 7.85 Kd=14nM // 3c79.pdf (TH4) +3cib 1.72 2008 7.85 IC50=14nM // 3cib.pdf (314) +3d7d 1.69 2008 7.85 IC50=14nM // 3d7d.pdf (FBD) +3dd8 1.90 2008 7.85 Ki=14nM // 3dd8.pdf (2C7) +3e51 1.90 2009 7.85 IC50=14nM // 3e51.pdf (N35) +3efk 2.20 2008 7.85 Ki=14nM // 3efj.pdf (MT4) +3eta 2.60 2009 7.85 IC50=14nM // 3eta.pdf (351) +3h9k 2.65 2010 7.85 Ki=14nM // 3h9k.pdf (UFP) +3i5n 2.00 2010 7.85 IC50=14nM // 3i5n.pdf (B2D) +3ika 2.90 2010 7.85 IC50=14nM // 3ika.pdf (0UN) +3ooz 1.80 2011 7.85 IC50=14nM // 3ooz.pdf (ZOO) +3qti 2.00 2011 7.85 IC50=14nM // 3qti.pdf (3QT) +3sut 1.90 2012 7.85 Ki=14nM // 3sur.pdf (OAN) +3tl5 2.79 2011 7.85 IC50=14nM // 3tl5.pdf (980) +3ua8 1.90 2012 7.85 IC50=14nM // 3ua8.pdf (08W) +3uw5 1.71 2012 7.85 Ki=0.014uM // 3uw4.pdf (4-mer) +3uyt 2.00 2012 7.85 IC50~14nM // 3uyt.pdf (0CK) +3vw6 2.40 2012 7.85 IC50=14nM // 3vw6.pdf (IM6) +4avu 2.40 2012 7.85 IC50=14nM // 4avu.pdf (LDR) +4bjc 2.20 2013 7.85 IC50=14nM // 4bjc.pdf (RPB) +4dfw 1.55 2012 7.85 IC50=14nM // 4dfw.pdf (7-mer) +4fs3 1.80 2012 7.85 IC50=14nM // 4fs3.pdf (0WE) +4gk4 2.10 2013 7.85 IC50=14nM // 4gk2.pdf (L90) +4i0r 2.10 2013 7.85 IC50=14nM // 4i0r.pdf (1B4) +4ieh 2.10 2013 7.85 Kd=14nM // 4ieh.pdf (1E9) +4kbc 1.98 2013 7.85 IC50=14.2nM // 4kb8.pdf (1QJ) +4mc1 1.39 2014 7.85 Ki=14nM // 4mc1.pdf (526) +4o44 2.89 2014 7.85 Ki=14nM // 4o44.pdf (2RS) +4p4b 1.93 2015 7.85 IC50=14nM // 4p44.pdf (2G2) +4pcs 1.77 2014 7.85 Ki=14nM // 4pcs.pdf (2M7) +4pg3 2.70 2014 7.85 Kd=14nM // 4pg3.pdf (KRS) +4qlv 2.90 2014 7.85 Kd=14nM // 4qlq.pdf (39Q) +4r76 2.50 2014 7.85 Ki=14nM // 4r5t.pdf (R5X) +4r95 1.99 2014 7.85 Ki=14nM // 4r8y.pdf (3KW) +4rak 2.04 2014 7.85 Ki=14nM // 4rak.pdf (652) +4res 3.41 2015 7.85 Kd=14nM // 4res.pdf (BUF) +4u6r 2.50 2014 7.85 IC50=14nM // 4u6r.pdf (3E4) +4x5r 1.65 2015 7.85 Kd=14nM // 4x50.pdf (3XO) +4x7q 2.33 2015 7.85 IC50=14nM // 4x7q.pdf (3YR) +4x9v 1.43 2015 7.85 IC50=0.014uM // 4x9r.pdf (6-mer) +5dgz 2.50 2015 7.85 Ki=14nM // 5dgz.pdf (L20) +1fq6 2.70 2000 7.86 Ki=13.7nM // 1fq6.pdf (4-mer) +2ydv 2.60 2011 7.86 Ki=13.8nM // 2ydo.pdf (NEC) +2zas 2.00 2008 7.86 IC50=13.9nM // 2zas.pdf (1OH) +3hwx 2.60 2009 7.86 Kd=13.9nM // 3hww.pdf (TPP) +4zl4 2.37 2015 7.86 Kd=13.8nM // 4zl4.pdf (4PK) +2z6w 0.96 2008 7.87 Kd=13.4nM // 2z6w.pdf (11-mer) +3ccw 2.10 2008 7.87 Kd=13.5nM // 3cct.pdf (4HI) +4rvk 1.85 2015 7.87 IC50=13.5nM // 4rvk.pdf (3XK) +2clv 1.90 2006 7.88 Kd=13.2nM // 2clv.pdf (8-mer) +3sie 1.93 2011 7.88 IC50=13.3nM // 3shy.pdf (5BO) +4ele 2.35 2013 7.88 Ki=13.2nM // 4elb.pdf (31I) +5ap6 2.10 2015 7.88 IC50=13.3nM // 5ap0.pdf (PWU) +1au2 2.60 1998 7.89 Ki=13nM // 1au2.pdf (POS) +1bm6 NMR 1999 7.89 Ki=13nM // 1bm6.pdf (3-mer) +1cwb 2.20 1996 7.89 Ki=13nM // 1cwb.pdf (11-mer) +1erq 1.90 2000 7.89 Ki=13nM // 1erq.pdf (BJH) +1fzo 1.80 2001 7.89 Kd=13nM // 1fzo.pdf (9-mer) +1gj7 1.50 2002 7.89 Ki=0.013uM // 1gj7.pdf (132) +1h2t 2.15 2002 7.89 Kd=13nM // 1h2t.pdf (GDP-7MG) +1h2u 2.40 2002 7.89 Kd=13nM // 1h2u.pdf (GDP-7MG) +1klg 2.40 2002 7.89 IC50=13nM // 1klg.pdf (15-mer) +1kvo 2.00 1997 7.89 IC50=0.013uM // 1kvo.pdf (OAP) +1npz 2.00 2003 7.89 Ki=13nM // 1npz.pdf (C1P) +1q6m 2.20 2003 7.89 IC50=0.013uM // 1q6m.pdf (P27) +1qng 2.10 2000 7.89 Kd=13nM // 1qng.pdf (11-mer) +1v79 2.50 2004 7.89 Ki=13nM // 1v79.pdf (FR7) +1vjb 3.20 2004 7.89 IC50=0.013uM // 1vjb.pdf (OHT) +1waw 1.75 2005 7.89 IC50=0.013uM // 1waw.pdf (RIG) +1wdy 1.80 2004 7.89 IC50=13nM // 1wdy.pdf (25A) +1x7a 2.90 2005 7.89 Ki=13nM // 1x7a.pdf (187) +1ywr 1.95 2005 7.89 IC50=13nM // 1ywr.pdf (LI9) +2ajl 2.50 2005 7.89 Ki=0.013uM // 2ajl.pdf (JNH) +2f3k 1.60 2006 7.89 IC50=13nM // 2f3k.pdf (RO1) +2g2r 2.75 2006 7.89 Kd=13nM // 2g2r.pdf (TNS) +2j50 3.00 2006 7.89 IC50=13nM // 2j50.pdf (627) +2onc 2.55 2008 7.89 IC50=13nM // 2onc.pdf (SY1) +2ovz 2.00 2007 7.89 Ki=13nM // 2ovx.pdf (5MR) +2pj4 2.00 2008 7.89 IC50=13nM // 2piy.pdf (414) +2qd9 1.70 2007 7.89 IC50=13nM // 2qd9.pdf (LGF) +2vj6 1.80 2008 7.89 IC50=13nM // 2vie.pdf (VG5) +2wf4 1.80 2009 7.89 IC50=13nM // 2wf4.pdf (ZY4) +2xfj 1.80 2010 7.89 IC50=13nM // 2xfi.pdf (VG5) +2xxy 3.00 2011 7.89 Kd=12.9nM // 2xxy.pdf (KAI) +2ylc 1.30 2011 7.89 Kd=13nM // 2ylc.pdf (U) +2ym8 2.07 2012 7.89 IC50=13nM // 2ym3.pdf (YM8) +2zn7 2.10 2008 7.89 Ki=13nM // 2zmm.pdf (410) +3a29 2.60 2009 7.89 IC50=13nM // 3a29.pdf (2T0) +3c56 2.30 2008 7.89 Ki=0.013uM // 3c52.pdf (PH4) +3e3u 1.56 2009 7.89 IC50=13nM // 3e3u.pdf (NVC) +3f8s 2.43 2009 7.89 IC50=13nM // 3f8s.pdf (PF2) +3gxz 2.50 2009 7.89 Kd=13nM // 3gxz.pdf (11-mer) +3h59 2.10 2009 7.89 IC50=0.013uM // 3h59.pdf (H59) +3hig 2.09 2009 7.89 Ki=13nM // 3hig.pdf (BRN) +3i81 2.08 2009 7.89 IC50=13nM // 3i81.pdf (EBI) +3kr5 2.56 2010 7.89 Ki=13nM // 3kr4.pdf (BEY) +3mg6 2.60 2011 7.89 Ki=13nM // 3mg0.pdf (LZT) +3mg7 2.78 2011 7.89 IC50=13nM // 3mg0.pdf (L2T) +3mvl 2.80 2010 7.89 IC50=13nM // 3mvl.pdf (38P) +3n75 2.00 2011 7.89 Kd=12.8nM // 3n75.pdf (G4P) +3rz5 1.65 2011 7.89 Kd=13nM // 3ryj.pdf (RZ5) +3uoh 2.80 2012 7.89 Kd=13nM // 3unj.pdf (0C4) +3uzp 1.94 2012 7.89 IC50=13nM // 3uzp.pdf (0CK) +3v04 2.70 2012 7.89 IC50=13nM // 3v01.pdf (V04) +3vtc 1.50 2013 7.89 IC50=13nM // 3vtb.pdf (TK3) +3wax 1.90 2013 7.89 IC50=13nM // 3wav.pdf (DWX) +4axm 2.80 2013 7.89 Ki=13nM // 4axm.pdf (V65) +4b5d 2.20 2012 7.89 Ki=12.8nM // 4b5d.pdf (SW4) +4bzo 2.10 2013 7.89 IC50=0.013uM // 4bzn.pdf (676) +4djs 3.03 2012 7.89 Kd=13nM // 4djs.pdf (17-mer) +4dzw 3.05 2013 7.89 IC50=13nM // 4dwb.pdf (0MQ) +4eg4 3.15 2012 7.89 IC50=13nM // 4eg1.pdf (0OT) +4ehr 2.09 2012 7.89 IC50=13nM // 4ehr.pdf (0Q5) +4g8m 2.05 2012 7.89 Kd=12.8nM // 4g8m.pdf (G8M) +4gts 2.45 2012 7.89 IC50=12.8nM // 4gtm.pdf (7TP) +4igt 1.24 2013 7.89 Kd=12.8nM // 4igr.pdf (3ZA) +4j1k 2.18 2013 7.89 IC50=13nM // 3zlq.pdf (1HG) +4kb8 1.95 2013 7.89 IC50=12.9nM // 4kb8.pdf (1QN) +4m8e 2.40 2014 7.89 Kd=13nM // 4m8e.pdf (29V) +4mz4 1.63 2013 7.89 IC50=0.013uM // 4mz4.pdf (2F3) +4ruy 1.14 2015 7.89 Ki=12.8nM // 4rux.pdf (3W6) +4rx9 1.75 2015 7.89 IC50=13nM // 4rx7.pdf (3YT) +4u93 1.55 2014 7.89 IC50=13nM // 4u93.pdf (990) +4y85 2.33 2015 7.89 IC50=13nM // 4y83.pdf (499) +4yp8 2.64 2015 7.89 IC50=13nM // 4yo6.pdf (4GF) +4ytc 2.16 2015 7.89 Ki=0.013uM // 4ytc.pdf (4HW) +4yti 2.52 2015 7.89 Ki=13nM // 4ytc.pdf (VJK) +4zz1 1.35 2015 7.89 Ki=13nM // 4zz1.pdf (3YF) +5d7r 1.55 2015 7.89 IC50=0.013uM // 5d7d.pdf (57Y) +2e9v 2.00 2008 7.90 Ki=12.59nM // 2e9v.pdf (85A) +2yiq 1.89 2011 7.90 IC50=12.67nM // 2yiq.pdf (YIQ) +3cd5 2.39 2008 7.90 Kd=12.7nM // 3cct.pdf (7HI) +3hha 1.27 2009 7.90 IC50=12.6nM // 3hha.pdf (NOW) +3k22 2.10 2010 7.90 IC50=12.59nM // 3k22.pdf (JZS) +4gk7 2.80 2012 7.90 Ki=12.5nM // 4gk7.pdf (4-mer) +4uiu 1.64 2015 7.90 IC50=12.6nM // 4uit.pdf (TVU) +1ajx 2.00 1997 7.91 Ki=12.2nM // 1ajx.pdf (AH1) +2h5j 2.00 2006 7.91 Ki=12.4nM // 2h5j.pdf (5-mer) +2q1l 2.05 2007 7.91 IC50=12.4nM // 2q1l.pdf (882) +2qk8 2.40 2007 7.91 IC50=12.2nM // 2qk8.pdf (MTX) +3sv8 2.50 2012 7.91 Ki=12.2nM // 3su0.pdf (SV6) +4a50 2.75 2012 7.91 Ki=12.2nM // 4a50.pdf (DQ6/DQ7) +1avp 2.60 1997 7.92 Kd=12nM // 1avp.pdf (11-mer) +1b6j 1.85 2000 7.92 Ki=12nM // 1b6j.pdf (PI1) +1c4y 2.70 2000 7.92 Ki=12nM // 1c4y.pdf (IH3) +1f90 2.60 2001 7.92 Kd=11.9nM // 1f90.pdf (9-mer) +1k1p 1.90 2001 7.92 IC50=11.9nM // 1k1p.pdf (MEL) +1p2a 2.50 2003 7.92 IC50=12nM // 1p2a.pdf (5BN) +1q6s 2.20 2003 7.92 IC50=12nM // 1q6s.pdf (214) +1tfq NMR 2004 7.92 Kd=0.012uM // 1tfq.pdf (998) +1tg5 1.90 2004 7.92 IC50=12nM // 1tg5.pdf (645) +1tl7 2.80 2004 7.92 Ki=12nM // 1tl7.pdf (ONM) +1xbc 2.00 2004 7.92 IC50=0.012uM // 1xbc.pdf (STO) +1zfk 1.56 2006 7.92 Ki=12nM // 1zfk.pdf (NR2) +2cem 1.80 2007 7.92 Ki=12nM // 2cej.pdf (2AH) +2gbf 3.10 2006 7.92 Ki=12nM // 2gbf.pdf (AIA) +2hxl 1.80 2007 7.92 IC50=12nM // 2hxl.pdf (422) +2irz 1.80 2006 7.92 IC50=12nM // 2irz.pdf (I02) +2jjb 1.90 2009 7.92 Ki=12nM // 2jjb.pdf (3CU+GLC) +2ovv 2.00 2007 7.92 Ki=12nM // 2o8h.pdf (PFH) +2pj2 1.95 2008 7.92 IC50=12nM // 2piy.pdf (864) +2pj9 1.56 2008 7.92 IC50=12nM // 2piy.pdf (281) +2q7o 2.90 2008 7.92 Ki=12nM // 2q7o.pdf (IMH) +2w1e 2.93 2009 7.92 IC50=12nM // 2w1c.pdf (L0E) +2x6d 2.80 2010 7.92 IC50=12nM // 2x6d.pdf (X6D) +2y0j 2.43 2011 7.92 IC50=12nM // 2y0j.pdf (AXC) +2yj2 1.15 2011 7.92 IC50=0.012uM // 2yj2.pdf (YJ2) +3au6 3.30 2012 7.92 Kd=12nM // 3au6.pdf (DG3) +3d7z 2.10 2008 7.92 Ki=12nM // 3d7z.pdf (GK5) +3e0p 1.70 2008 7.92 Ki=0.012uM // 3e0p.pdf (B3C) +3eft 1.85 2009 7.92 Ki=12nM // 3eft.pdf (3BS) +3fi3 2.20 2009 7.92 IC50=12nM // 3fi2.pdf (JK2) +3fz1 1.90 2009 7.92 IC50=0.012uM // 3fyj.pdf (B98) +3h9f 2.60 2009 7.92 Kd=12nM // 3cek.pdf (92M) +3hhm 2.80 2009 7.92 IC50=11.9nM // 3hhm.pdf (KWT) +3hv7 2.40 2009 7.92 Kd=12nM // 3hv3.pdf (1AU) +3ivi 2.20 2010 7.92 IC50=12nM // 3ivh.pdf (2LI) +3kc0 2.80 2010 7.92 IC50=12nM // 3kbz.pdf (2T5) +3o0u 1.80 2011 7.92 IC50=12nM // 3o0u.pdf (O47) +3od0 2.90 2011 7.92 Kd=12nM // 3ocp.pdf (PCG) +3p3j 1.60 2011 7.92 Ki=12nM // 3p3h.pdf (498) +3q92 2.80 2012 7.92 IC50=12nM // 3q92.pdf (XNB) +3qpp 1.80 2011 7.92 IC50=12nM // 3qpn.pdf (PFW) +3rah 1.75 2012 7.92 IC50=12nM // 3qqk.pdf (O1Z) +3sbi 1.40 2012 7.92 Kd=12nM // 3m2n.pdf (E90) +3vtd 2.70 2013 7.92 IC50=12nM // 3vtb.pdf (TKD) +3wdc 1.18 2013 7.92 Kd=12nM // 3wdc.pdf (7-mer) +3wv2 2.30 2014 7.92 IC50=12nM // 3wv2.pdf (WGG) +4a6c 1.50 2012 7.92 Ki=12nM // 4a6b.pdf (QG9) +4ael 2.20 2012 7.92 IC50=12nM // 4ael.pdf (4HN) +4at4 2.36 2012 7.92 IC50=0.012uM // 4at3.pdf (T6E) +4bcn 2.10 2013 7.92 Ki=12nM // 4bcf.pdf (T9N) +4bky 1.83 2013 7.92 IC50=0.012uM // 4bky.pdf (82B) +4cws 2.30 2014 7.92 Ki=0.012uM // 4cwf.pdf (G3R) +4g0c 2.00 2012 7.92 Ki=12nM // 4g0c.pdf (AZM) +4g68 1.80 2012 7.92 Kd=12nM // 4g68.pdf (3-mer) +4hbm 1.90 2012 7.92 Kd=12.0nM // 2lzg.pdf (0Y7) +4hge 2.30 2012 7.92 Ki=11.9nM // 4hge.pdf (15V) +4hs8 2.60 2013 7.92 Kd=12nM // 4hs6.pdf (16-mer) +4j1f 2.25 2013 7.92 IC50=12nM // 3zlq.pdf (1HL) +4j5p 2.30 2013 7.92 Ki=12nM // 4j5p.pdf (BR1) +4kmu 3.85 2013 7.92 IC50=12nM // 4kmu.pdf (RFP) +4mq1 2.35 2013 7.92 IC50=0.012uM // 4mq1.pdf (2C3) +4mzs 1.85 2014 7.92 IC50=0.012uM // 4mzo.pdf (2EV) +4phu 2.33 2014 7.92 Kd=12.04nM // 4phu.pdf (2YB) +4qga 1.94 2014 7.92 IC50=12nM // 4qg7.pdf (31Z) +4quo 1.65 2014 7.92 Ki=12nM // 4qhp.pdf (3DZ) +4rux 1.14 2015 7.92 Ki=12nM // 4rux.pdf (3W3) +4wt6 2.30 2015 7.92 IC50=0.012uM // 4wsy.pdf (3U6) +4xv3 2.80 2015 7.92 IC50=0.012uM // 4xv1.pdf (P02) +4yjn 2.60 2015 7.92 IC50=12nM // 4yjn.pdf (UW4) +5aix 2.10 2015 7.92 Kd=0.012uM // 5ais.pdf (KRX) +5e1s 2.26 2015 7.92 Kd=12nM // 5e1s.pdf (5JA) +3daz 1.60 2009 7.93 Ki=11.8nM // 3d8w.pdf (MZM) +4g34 2.70 2012 7.93 IC50=11.7nM // 4g31.pdf (924) +1mem 1.80 1998 7.94 Ki=11.5nM // 1mem.pdf (4-mer) +2ewa 2.10 2006 7.94 Kd=11.5nM // 2ewa.pdf (SB2) +3dcs 1.80 2009 7.94 Ki=11.4nM // 3d8w.pdf (MZM) +3hqy 2.00 2009 7.94 IC50=11.5nM // 3hqw.pdf (PF6) +4gtp 2.75 2012 7.94 IC50=11.4nM // 4gtm.pdf (7TP) +1leg 1.75 2002 7.95 Kd=11.1nM // 1leg.pdf (8-mer) +1sqb 2.69 2004 7.95 IC50=11.2nM // 1sqb.pdf (AZO) +2itp 2.74 2007 7.95 Kd=11.3nM // 2itn.pdf (AEE) +3bh8 1.65 2008 7.95 IC50=11.2nM // 3bgm.pdf (10-mer) +3fmq 2.50 2009 7.95 IC50=11.1nM // 3fmq.pdf (FUG) +3t85 2.40 2011 7.95 Ki=11.3nM // 3t82.pdf (SG7) +3u7n 2.30 2012 7.95 Ki=11.2nM // 3u7n.pdf (UHF) +4b7j 2.42 2012 7.95 Ki=11.1nM // 4b7j.pdf (G39) +4bxk 2.20 2013 7.95 Ki=11.21nM // 4bxk.pdf (1IU) +4knj 2.00 2013 7.95 Kd=11.1nM // 4kni.pdf (E1F) +1epo 2.00 1994 7.96 Ki=11nM // 1epo.pdf (5-mer) +1g2k 1.95 2001 7.96 Ki=11nM // 1g2k.pdf (NM1) +1hvh 1.80 1998 7.96 Ki=11nM // 1hvh.pdf (Q82) +1idb 2.20 1995 7.96 IC50=11nM // 1idb.pdf (4-mer) +1nzq 2.18 2003 7.96 IC50=11nM // 1nzq.pdf (162) +1o3e 1.64 2003 7.96 Ki=0.011uM // 1o3e.pdf (696) +1o3f 1.55 2003 7.96 Ki=0.011uM // 1o3f.pdf (696) +1o3g 1.55 2003 7.96 Ki=0.011uM // 1o3g.pdf (696) +1qxl 2.25 2004 7.96 Ki=11nM // 1qxl.pdf (FR8) +1xom 1.55 2004 7.96 IC50=0.011uM // 1xom.pdf (CIO) +2e1w 2.50 2006 7.96 Ki=11nM // 2e1w.pdf (FR6) +2e2b 2.20 2007 7.96 IC50=11nM // 2e2b.pdf (406) +2eh8 2.60 2008 7.96 Kd=11nM // 2eh7.pdf (11-mer) +2j6m 3.10 2007 7.96 Kd=10.9nM // 2itn.pdf (AEE) +2oah 1.80 2007 7.96 IC50=11nM // 2oah.pdf (QIN) +2oc9 2.59 2007 7.96 Ki=11nM // 2oc4.pdf (IMH) +2p3a 1.75 2007 7.96 Ki=11nM // 2p3a.pdf (3TL) +2p83 2.50 2007 7.96 IC50=11nM // 2p83.pdf (MR0) +2q15 2.40 2007 7.96 Ki=11nM // 2q11.pdf (3MR) +2qe4 2.40 2007 7.96 Ki=11.0nM // 2jj3.pdf (JJ3) +2x8z 1.98 2010 7.96 Ki=11nM // 2x8y.pdf (X8Z) +2zva 2.60 2008 7.96 IC50=11nM // 2zv8.pdf (1N1) +3a5y 1.90 2010 7.96 Kd=11nM // 3a5y.pdf (KAA) +3bgq 2.00 2007 7.96 Ki=11nM // 3bgp.pdf (VX2) +3e3b 3.20 2009 7.96 IC50=11nM // 3e3b.pdf (CCK) +3ekw 1.60 2009 7.96 Kd=10.9nM // 3ekp.pdf (DR7) +3fzr 2.70 2009 7.96 IC50=11nM // 3fzp.pdf (3JZ) +3g5d 2.20 2009 7.96 Kd=11nM // 3f3v.pdf (1N1) +3iok 2.10 2009 7.96 Ki=0.011uM // 3io7.pdf (1P6) +3iww 2.30 2009 7.96 Ki=11nM // 3iww.pdf (YZE) +3mhc 1.70 2010 7.96 Ki=11nM // 3mhc.pdf (ARZ) +3ndm 3.30 2010 7.96 IC50=11nM // 3ndm.pdf (3ND) +3nnx 2.28 2010 7.96 IC50=11nM // 3nnu.pdf (EDD) +3nwb 1.30 2011 7.96 IC50=11nM // 3nwb.pdf (659) +3pp0 2.25 2011 7.96 IC50=11nM // 3poz.pdf (03Q) +3qs1 3.10 2011 7.96 Ki=11.0nM // 3qs1.pdf (006) +3r4p 1.70 2011 7.96 Ki=11nM // 3r4m.pdf (FU7) +3rvi 2.65 2011 7.96 IC50=11nM // 3rsv.pdf (RVI) +3sni 1.90 2011 7.96 IC50=11nM // 3sn7.pdf (546) +3uh4 2.00 2012 7.96 IC50=0.011uM // 3uh2.pdf (XAV) +3uuo 2.11 2012 7.96 Ki=11nM // 3uuo.pdf (0CV) +3v5j 2.59 2012 7.96 IC50=10.9nM // 3v5j.pdf (0F2) +3vw9 1.47 2012 7.96 IC50=0.011uM // 3vw9.pdf (HPJ) +3w5e 2.30 2013 7.96 IC50=11nM // 3w5e.pdf (NVW) +4ap7 1.80 2012 7.96 Ki=0.011uM // 3zxz.pdf (F47) +4bcj 3.16 2013 7.96 Ki=11nM // 4bcf.pdf (T9N) +4g2j 2.40 2013 7.96 IC50=11nM // 4e90.pdf (0WF) +4j2t 3.20 2013 7.96 Kd=11nM // 4j2t.pdf (1HT) +4jbs 2.79 2013 7.96 IC50=11nM // 4jbs.pdf (P52) +4k3n 2.00 2013 7.96 Ki=11nM // 4k3n.pdf (1OT) +4m4q 2.50 2013 7.96 IC50=11nM // 4ln7.pdf (21A) +4m5u 2.20 2013 7.96 IC50=11nM // 4m5u.pdf (20F) +4ncg 2.58 2014 7.96 IC50=0.011uM // 4ncg.pdf (2KW) +4ngp 1.63 2014 7.96 Ki=10.97nM // 4ngp.pdf (J31) +4pp7 3.40 2014 7.96 IC50=11nM // 4pp7.pdf (2VX) +4r59 1.65 2014 7.96 Ki=11nM // 4r59.pdf (3J3) +4r7m 2.85 2014 7.96 Kd=11nM // 4r5t.pdf (3MW) +4uvx 1.95 2015 7.96 IC50=11nM // 4uvl.pdf (H2W) +4y46 2.04 2015 7.96 IC50=11nM // 4y46.pdf (4F2) +4y79 2.10 2015 7.96 Ki=11nM // 4y76.pdf (4O6) +4y8c 2.70 2015 7.96 IC50=11nM // 4y86.pdf (49D) +4yt6 2.07 2015 7.96 Ki=11nM // 4yt6.pdf (4JY) +5ajx 2.58 2015 7.96 IC50=0.011uM // 5ajv.pdf (FD9) +5ea7 2.85 2015 7.96 Kd=11nM // 5ea3.pdf (5NO) +3amv 2.10 1999 7.97 Ki=10.8nM // 3amv.pdf (BIN) +3fmr 2.89 2009 7.97 IC50=10.6nM // 3fmq.pdf (TN4) +3ldw 2.47 2010 7.97 Ki=10.7nM // 3ldw.pdf (ZOL) +4x1f 2.00 2015 7.97 Kd=10.8nM // 4x1f.pdf (3WF) +5ap1 2.05 2015 7.97 IC50=10.8nM // 5ap0.pdf (O38) +5ap5 2.80 2015 7.97 IC50=10.8nM // 5ap0.pdf (7RO) +4gto 2.15 2012 7.98 IC50=10.5nM // 4gtm.pdf (7TO) +1mf4 1.90 2003 7.99 Ki=10.2nM // 1mf4.pdf (5-mer) +3oyq 1.47 2011 7.99 Ki=10.3nM // 3oy0.pdf (OYS) +1a4k 2.40 1998 8.00 Kd=0.01uM // 1a4k.pdf (FRA) +1apw 1.80 1994 8.00 Ki=10nM // 1apw.pdf (5-mer) +1ayv 2.30 1998 8.00 Ki=10nM // 1ayv.pdf (IN6) +1b57 2.00 2000 8.00 Ki=0.01uM // 1b57.pdf (PGH) +1b5g 2.07 1998 8.00 Ki=10nM // 1b5g.pdf (3-mer) +1bzs 1.70 2000 8.00 IC50=10nM // 1bzs.pdf (BSI) +1dqn 1.75 2000 8.00 Ki=10nM // 1dqn.pdf (IMU) +1fkg 2.00 1994 8.00 Ki=10nM // 1fkg.pdf (SB3) +1fpp 2.75 1999 8.00 Kd=10nM // 1fpp.pdf (FPP) +1fvv 2.80 2001 8.00 IC50=10nM // 1fvv.pdf (107) +1g2a 1.75 2001 8.00 IC50=10nM // 1g2a.pdf (BB2) +1gaf 1.95 1996 8.00 Kd=10nM // 1gaf.pdf (NPE) +1gai 1.70 1996 8.00 Ki=10nM // 1gai.pdf (GAC) +1i5d 2.90 2001 8.00 Kd<0.010uM // 1i5d.pdf (128) +1lr8 2.10 2003 8.00 Kd=10nM // 1lr8.pdf (IHS) +1nc6 1.90 2003 8.00 Ki=10nM // 1nc6.pdf (ABB) +1o46 2.00 2004 8.00 IC50=10nM // 1o46.pdf (903) +1qin 2.00 1999 8.00 Ki=10nM // 1qin.pdf (GIP) +1r0p 1.80 2003 8.00 Kd=10nM // 1r0p.pdf (KSA) +1rmz 1.34 2004 8.00 Kd=10nM // 1rmz.pdf (NGH) +1sm2 2.30 2004 8.00 Ki<10nM // 1sm2.pdf (STO) +1tkb 2.30 1994 8.00 Ki=10nM // 1tkb.pdf (N1T) +1tps 1.90 1995 8.00 IC50=10nM // 1tps.pdf (A9A) +1utr NMR 1995 8.00 Kd=10nM // 1utr.pdf (PCB) +1vyg 2.40 2004 8.00 Kd=10nM // 1vyg.pdf (ACD) +1xws 1.80 2004 8.00 Kd=10nM // 1xws.pdf (BI1) +1ycm NMR 2005 8.00 Kd=10nM // 1ycm.pdf (NGH) +1yhs 2.15 2005 8.00 IC50=0.01uM // 1yhs.pdf (STO) +1ym2 2.05 2006 8.00 IC50=0.01uM // 1ym2.pdf (AUA) +1ypg 1.80 2006 8.00 Ki=10nM // 1ypg.pdf (UIR) +1yw8 2.65 2006 8.00 IC50=10nM // 1yw8.pdf (A75) +1z3j NMR 2005 8.00 Kd=10nM // 1z3j.pdf (NGH) +2ama 1.90 2006 8.00 IC50=10nM // 2ama.pdf (DHT) +2e94 2.18 2007 8.00 Ki=0.01uM // 2e8t.pdf (364) +2hah 1.70 2007 8.00 Ki=10nM // 2hah.pdf (INT) +2p4i 2.50 2007 8.00 IC50=10nM // 2p2h.pdf (MR9) +2r3j 1.65 2008 8.00 IC50=10nM // 2r3f.pdf (SCJ) +2r3m 1.70 2008 8.00 IC50=10nM // 2r3f.pdf (SCX) +2r6f 3.20 2008 8.00 Kd=10nM // 2r6f.pdf (ADP) +2vnt 2.20 2008 8.00 Ki=9.9nM // 2vnt.pdf (QGG) +2vwn 1.61 2009 8.00 Ki=10nM // 2vvc.pdf (H25) +2w1c 3.24 2009 8.00 IC50=0.01uM // 2w1c.pdf (L0C) +2wev 2.30 2009 8.00 IC50=0.01uM // 2wev.pdf (CK7) +2xbw 1.72 2010 8.00 Ki=10nM // 2xbv.pdf (455) +2ymt 1.80 2013 8.00 Kd~10nM // 2ymt.pdf (9-mer) +2z8e 1.99 2008 8.00 Kd=0.01uM // 2z8e.pdf (MES) +3b92 2.00 2007 8.00 Ki=10nM // 3b92.pdf (440) +3c9e 1.80 2008 8.00 Kd=10nM // 3c9e.pdf (E64) +3co9 2.10 2009 8.00 IC50=10nM // 3co9.pdf (3MS) +3cvk 2.31 2009 8.00 IC50=0.01uM // 3cvk.pdf (N34) +3cwj 2.40 2009 8.00 IC50=10nM // 3cwj.pdf (321) +3cyx 1.20 2008 8.00 Ki=10nM // 3cyw.pdf (ROC) +3d5m 2.20 2009 8.00 IC50=0.01uM // 3d28.pdf (4MS) +3dba 2.57 2008 8.00 Kd=10nM // 3dba.pdf (35G) +3dej 2.60 2008 8.00 IC50=10nM // 3deh.pdf (RXC) +3e92 2.00 2008 8.00 Ki=10nM // 3e92.pdf (G6A) +3fc1 2.40 2008 8.00 IC50=10nM // 3fc1.pdf (52P) +3fur 2.30 2009 8.00 Ki=10nM // 3fur.pdf (Z12) +3gkz 1.90 2009 8.00 Kd=10nM // 3gkz.pdf (B40) +3gur 2.50 2009 8.00 IC50=0.01uM // 3gur.pdf (BYG) +3gvu 2.05 2009 8.00 Kd=10nM // 3gvu.pdf (STI) +3gzn 3.00 2010 8.00 IC50=10nM // 3gzn.pdf (B39) +3hs4 1.10 2009 8.00 Ki=10nM // 3hs4.pdf (AZM) +3hx3 1.69 2009 8.00 Kd=10nM // 3hx3.pdf (RET) +3k97 1.95 2010 8.00 Ki=10nM // 3k97.pdf (4CD) +3l0e 2.30 2010 8.00 IC50=10nM // 3l0e.pdf (G58) +3l8x 2.40 2010 8.00 Kd=10nM // 3cg2.pdf (N4D) +3nga 2.71 2010 8.00 Kd=10nM // 3nga.pdf (3NG) +3oy0 1.60 2011 8.00 Ki=10.1nM // 3oy0.pdf (OY0) +3qd3 2.00 2011 8.00 IC50=10nM // 3qcq.pdf (3Q5) +3rey 3.31 2011 8.00 Kd=10nM // 3pwh.pdf (XAC) +3rwd 2.60 2012 8.00 IC50=9.9nM // 3rwc.pdf (11-mer) +3s7m 2.20 2011 8.00 IC50=0.01uM // 3s7l.pdf (532) +3sio 2.32 2011 8.00 Ki=10nM // 3sio.pdf (MLK) +3t0x 1.96 2012 8.00 Kd=10nM // 3t0v.pdf (DIW) +3zcl 1.40 2013 8.00 Ki=10.1nM // 3zbx.pdf (5TF) +4a6l 2.05 2012 8.00 Ki=10nM // 4a6l.pdf (P43) +4ap0 2.59 2012 8.00 Kd<10nM // 4ap0.pdf (G7X) +4axa 1.90 2012 8.00 IC50<10nM // 4axa.pdf (RKD) +4bxn 2.79 2013 8.00 Kd<10nM // 4a1z.pdf (MJQ) +4d08 1.90 2014 8.00 IC50=10nM // 4d08.pdf (Q2T) +4dr9 1.90 2013 8.00 IC50=10nM // 3uwb.pdf (BB2) +4ehz 2.17 2012 8.00 Ki=10nM // 4ehz.pdf (JAK) +4f7l 2.90 2013 8.00 Kd=0.01uM // 4f6s.pdf (0SO) +4g8l 2.80 2012 8.00 Kd=10nM // 4g8l.pdf (25A) +4hcu 1.43 2012 8.00 IC50=0.01uM // 4hct.pdf (13L) +4ht0 1.60 2013 8.00 Kd=10nM // 4ht0.pdf (V50) +4jjf 2.20 2013 8.00 Ki=10nM // 4jjf.pdf (N2I) +4jyu 1.80 2013 8.00 Ki=10nM // 4jyu.pdf (1OK) +4kfp 1.84 2013 8.00 IC50=10nM // 4kfp.pdf (1R7) +4knm 1.90 2013 8.00 Kd=10.0nM // 4kni.pdf (E1E) +4l4m 2.44 2014 8.00 IC50=0.01uM // 4l4l.pdf (1XD) +4lp0 1.95 2013 8.00 IC50<0.01uM // 4lp0.pdf (1YM) +4lpb 1.75 2013 8.00 IC50<0.01uM // 4lp0.pdf (1YP) +4lv2 1.65 2014 8.00 Ki=0.01uM // 4lv0.pdf (N95) +4mb9 1.85 2013 8.00 IC50=10nM // 4mb9.pdf (28F) +4mo8 1.85 2013 8.00 Ki=10.1nM // 4mo8.pdf (2VQ) +4o2c 1.80 2014 8.00 Kd=10nM // 4o2c.pdf (10-mer) +4o2e 1.98 2014 8.00 IC50=10nM // 4o2c.pdf (9-mer) +4o9v 1.90 2014 8.00 Ki=10nM // 4o97.pdf (NT4) +4poh 2.30 2014 8.00 Kd=10nM // 4poh.pdf (2VR) +4pzh 1.06 2015 8.00 Kd<10nM // 4pyx.pdf (V13) +4qg7 1.67 2014 8.00 IC50=10nM // 4qg7.pdf (32K) +4twt 2.85 2015 8.00 Kd=10nM // 4twt.pdf (12-mer) +4u45 2.58 2014 8.00 IC50=0.01uM // 4u43.pdf (3DC) +4x6i 1.87 2015 8.00 Ki=10nM // 4x6h.pdf (3Y1) +4yff 3.07 2015 8.00 IC50<10nM // 4yff.pdf (4CV) +4ykn 2.90 2015 8.00 IC50=10nM // 4ykn.pdf (4EL) +4zjj 2.20 2015 8.00 Kd=9.9nM // 4zji.pdf (4OR) +4zx0 1.60 2015 8.00 Ki=10nM // 4zwx.pdf (5L2) +5bml 2.95 2015 8.00 Ki=10nM // 4yvc.pdf (4TW) +8abp 1.49 1991 8.00 Kd=0.010uM // 8abp.pdf (GLA/GLB) +9abp 1.97 1992 8.00 Kd=0.01uM // 9abp.pdf (GLA/GLB) +1m5b 1.85 2002 8.01 IC50=9.7nM // 1m5b.pdf (BN1) +1v7a 2.50 2004 8.01 Ki=9.8nM // 1v7a.pdf (FRC) +2cc7 1.80 2006 8.01 Kd=9.88nM // 2cc7.pdf (LUM) +2pj1 1.64 2008 8.01 IC50=9.7nM // 2piy.pdf (578) +3p44 2.20 2011 8.01 Ki=9.7nM // 3p3h.pdf (067) +3vje 2.12 2012 8.01 Kd=9.7nM // 3vjc.pdf (ZGA) +4muw 2.64 2013 8.01 IC50=9.7nM // 4muw.pdf (2F4) +1b7h 2.00 1998 8.02 Kd=0.0095uM // 1b7h.pdf (3-mer) +2cet 1.97 2006 8.02 Kd=9.6nM // 2cet.pdf (PGI) +2zdt 2.00 2008 8.02 IC50=9.6nM // 2zdt.pdf (46C) +3iit 1.80 2010 8.02 IC50=9.5nM // 3iit.pdf (D14) +3n4c 1.90 2011 8.02 IC50=9.5nM // 3n4c.pdf (EF3) +3v49 1.70 2012 8.02 IC50=9.6nM // 3v49.pdf (PK0) +4n00 1.80 2014 8.02 IC50=9.5nM // 4n00.pdf (2EX) +4uye 1.65 2014 8.02 Kd=9.54nM // 4uyd.pdf (9F9) +4yes 1.50 2015 8.02 Ki=9.6nM // 4yes.pdf (45S) +1z6j 2.00 2005 8.03 IC50=0.0094uM // 1z6j.pdf (PY3) +4elf 2.30 2013 8.03 Ki=9.4nM // 4elb.pdf (35I) +4x5y 1.59 2015 8.03 Kd=9.3nM // 4x5y.pdf (3XW) +1mpa 2.60 1997 8.04 Kd=9.1nM // 1mpa.pdf (9-mer) +1rhj 2.20 2004 8.04 IC50=9.17nM // 1rhj.pdf (PZN) +2mpa 2.60 1999 8.04 Kd=9.1nM // 2mpa.pdf (9-mer) +3at3 2.60 2011 8.04 IC50=9.2nM // 3at3.pdf (ATK) +3vzv 2.80 2013 8.04 IC50=9.2nM // 3vzv.pdf (VZV) +4gtm 2.20 2012 8.04 IC50=9.2nM // 4gtm.pdf (7TM) +4m2u 2.00 2013 8.04 Ki=9.1nM // 4m2r.pdf (ETS) +4q1f 2.10 2014 8.04 Ki=9.2nM // 4q18.pdf (2XN) +4zz2 1.45 2015 8.04 Ki=9.1nM // 4zz1.pdf (3YG) +5tmn 1.60 1989 8.04 Ki=9.1nM // 5tmn.pdf (4-mer) +1hih 2.20 1995 8.05 Ki=9nM // 1hih.pdf (C20) +1hrn 1.80 1995 8.05 IC50=9nM // 1hrn.pdf (4-mer) +1jjt 1.80 2001 8.05 IC50=9nM // 1jjt.pdf (BDS) +1ke7 2.00 2002 8.05 IC50=8.9nM // 1ke7.pdf (LS3) +1lqd 2.70 2003 8.05 Ki=9nM // 1lqd.pdf (CMI) +1o42 1.70 2004 8.05 IC50=9nM // 1o42.pdf (843) +1ong 1.10 2003 8.05 IC50=9nM // 1ong.pdf (WY4) +1qj1 2.00 2000 8.05 IC50=9nM // 1qj1.pdf (166) +1sjh 2.25 2004 8.05 Kd=9nM // 1sje.pdf (13-mer) +1vyf 1.85 2004 8.05 Kd=9nM // 1vyf.pdf (OLA) +1x7r 2.00 2005 8.05 IC50=9nM // 1x7r.pdf (GEN) +2b9a 1.54 2005 8.05 Kd=9nM // 2b9a.pdf (FBC) +2bqv 2.10 2005 8.05 Ki=9nM // 2bqv.pdf (A1A) +2i0h 2.00 2006 8.05 IC50=9nM // 2i0h.pdf (222) +2iw9 2.00 2006 8.05 IC50=8.9nM // 2iw9.pdf (4SP) +2jjk 2.00 2008 8.05 IC50=9nM // 2jjk.pdf (R15) +2jkh 1.25 2009 8.05 Ki=9nM // 2jkh.pdf (BI7) +2no3 3.20 2007 8.05 IC50=9nM // 2no3.pdf (859) +2wxh 1.90 2010 8.05 IC50=9nM // 2wxf.pdf (ZZO) +2xc4 1.67 2010 8.05 Ki=9nM // 2xbv.pdf (IVK) +2xcg 1.90 2010 8.05 Kd=9nM // 2xcg.pdf (XCG) +2xm9 2.50 2011 8.05 IC50=0.009uM // 2xbj.pdf (LWH) +2xxt 1.90 2011 8.05 Kd=9.0nM // 2xxt.pdf (KAI) +2y80 1.90 2011 8.05 Ki=9nM // 2y7z.pdf (439) +2z60 1.95 2007 8.05 IC50=9nM // 2qoh.pdf (P3Y) +2zv9 2.76 2008 8.05 IC50=9nM // 2zv8.pdf (PP2) +3ag9 2.00 2010 8.05 Ki=9nM // 3ag9.pdf (A02) +3cd8 2.00 2008 8.05 IC50=9nM // 3ccn.pdf (L5G) +3emg 2.60 2008 8.05 Ki=9nM // 3emg.pdf (685) +3ens 2.30 2008 8.05 IC50=8.9nM // 3ens.pdf (ENS) +3eqy 1.63 2009 8.05 Kd=8.9nM // 3eqs.pdf (12-mer) +3ml2 1.80 2011 8.05 Ki=9nM // 3ml2.pdf (SU0) +3mwu 1.98 2010 8.05 IC50=9nM // 3mwu.pdf (BK3) +3nnw 1.89 2010 8.05 IC50=9nM // 3nnu.pdf (EDD) +3ot8 1.65 2010 8.05 IC50=9nM // 3ot8.pdf (MI5) +3oys 1.54 2011 8.05 Ki=9nM // 3oy0.pdf (OYQ) +3qkl 1.90 2011 8.05 IC50=9nM // 3qkk.pdf (SMR) +3txo 2.05 2011 8.05 IC50=9nM // 3txo.pdf (07U) +3u8l 2.32 2011 8.05 Ki=8.9nM // 3u8j.pdf (09Q) +4a4o 2.70 2012 8.05 IC50=0.009uM // 4a4l.pdf (664) +4aa4 2.30 2012 8.05 IC50=9.0nM // 4a9y.pdf (QC0) +4b8y 1.90 2012 8.05 Kd=9nM // 4b8y.pdf (6-mer) +4bcc 1.65 2013 8.05 IC50=9nM // 4bcb.pdf (JKT) +4byi 2.60 2013 8.05 IC50=9nM // 4byi.pdf (FH3) +4hdb 1.49 2013 8.05 Ki=8.9nM // 4hdb.pdf (G52) +4mk9 2.05 2013 8.05 IC50=9nM // 4mk7.pdf (28R) +4o4g 2.71 2014 8.05 Ki=9nM // 4o44.pdf (2RT) +4ogv 2.20 2014 8.05 IC50=9.0nM // 4occ.pdf (2U7) +4oth 1.80 2014 8.05 IC50=9nM // 4otg.pdf (DRN) +4q19 2.09 2014 8.05 Ki=8.9nM // 4q18.pdf (2XL) +4qhp 1.60 2014 8.05 Ki=9.0nM // 4qhp.pdf (32Q/32R) +4rfd 1.63 2015 8.05 Ki=8.9nM // 4rfc.pdf (3O5) +4urm 2.94 2014 8.05 IC50=9nM // 4url.pdf (XAM) +4wmc 2.30 2014 8.05 Kd=9nM // 4wm9.pdf (NXL) +4x7l 1.90 2015 8.05 IC50=9nM // 4x7h.pdf (3Z4) +4y8d 2.10 2015 8.05 Kd=0.0089uM // 4y8d.pdf (49J) +4yqh 2.31 2015 8.05 IC50=0.009uM // 4yqh.pdf (4F7) +4zhm 1.90 2015 8.05 Ki=0.009uM // 4zhl.pdf (10-mer) +5abg 2.00 2015 8.05 Ki=9nM // 5abe.pdf (V0N) +5ece 2.20 2015 8.05 IC50=9nM // 5ece.pdf (5N2) +1iwq 2.00 2003 8.06 Kd=8.8nM // 1iwq.pdf (19-mer) +1zgb 2.30 2005 8.06 IC50=8.8nM // 1zgb.pdf (A1E) +2qu5 2.95 2007 8.06 Ki=8.7nM // 2qu5.pdf (276) +3dbu 1.70 2009 8.06 Ki=8.8nM // 3d8w.pdf (D8W) +3hiw 1.80 2009 8.06 Ki=8.7nM // 3hio.pdf (C2X) +3ovz 2.02 2010 8.06 IC50=8.7nM // 3ovx.pdf (O96) +4avt 3.20 2013 8.06 Kd=0.0088uM // 4avt.pdf (GHE) +4fab 2.70 1990 8.06 Kd=8.8nM // 4fab.pdf (FDS) +4i5m 1.80 2013 8.06 IC50=8.8nM // 4i5m.pdf (R78) +5ea5 3.05 2015 8.06 Kd=8.7nM // 5ea3.pdf (TM3) +1dva 3.00 2000 8.07 Kd=8.5nM // 1dva.pdf (18-mer) +1gni 2.40 2002 8.07 Kd=8.5nM // 1gni.pdf (OLA) +1jtq 2.50 2001 8.07 Ki=8.5nM // 1jtq.pdf (LY3) +1wxz 2.80 2005 8.07 IC50=8.6nM // 1wxz.pdf (FRL) +2jbo 3.10 2007 8.07 IC50=8.5nM // 2jbo.pdf (P4O) +2jbp 3.31 2007 8.07 IC50=8.5nM // 2jbo.pdf (P4O) +3ant 2.40 2011 8.07 IC50=8.5nM // 3ans.pdf (S82) +3jwr 2.99 2009 8.07 Ki=8.5nM // 3jwq.pdf (IBM) +3l9n 2.00 2011 8.07 IC50=8.6nM // 3l9l.pdf (L9N) +3oxz 2.20 2010 8.07 IC50=8.6nM // 3oxz.pdf (0LI) +3r2y 3.00 2011 8.07 IC50=8.5nM // 3r2y.pdf (P4O) +3v8w 2.27 2012 8.07 IC50=8.6nM // 3v5j.pdf (0G2) +3vbd 1.05 2012 8.07 Ki=8.6nM // 3v7x.pdf (0FZ) +4exg 1.80 2012 8.07 IC50=8.5nM // 4ewo.pdf (916) +4um9 2.50 2014 8.07 Kd=8.5nM // 4um8.pdf (13-mer) +1siv 2.50 1994 8.08 Ki=8.4nM // 1siv.pdf (GLI) +2q70 1.95 2007 8.08 Ki=8.3nM // 2q70.pdf (DC8) +3fmz 2.90 2009 8.08 Ki=8.3nM // 3fmz.pdf (2T1) +3ifl 1.50 2009 8.08 Kd=8.4nM // 3ifl.pdf (7-mer) +3k39 2.54 2010 8.08 Ki=8.3nM // 3k37.pdf (BCZ) +3lil 1.80 2010 8.08 Ki=8.3nM // 3lik.pdf (EEA) +3wd9 2.50 2013 8.08 IC50=8.3nM // 3wd9.pdf (QPC) +4edz 2.00 2012 8.08 IC50=8.26nM // 4ec0.pdf (0O5) +4hzz 1.60 2013 8.08 IC50=8.31nM // 4hzw.pdf (G39) +4mf0 2.67 2013 8.08 Ki=8.4nM // 4mf0.pdf (29Z) +4qlu 2.80 2014 8.08 IC50=8.3nM // 4qlq.pdf (38X) +4wxi 2.60 2015 8.08 Ki=8.4nM // 4wxi.pdf (3VM) +6fiv 1.90 1998 8.08 Ki=8.3nM // 6fiv.pdf (INT) +1acj 2.80 1994 8.09 IC50=8.2nM // 1acj.pdf (THA) +1lhf 2.40 1996 8.09 Ki=8.1nM // 1lhf.pdf (DI4) +2pj0 1.65 2008 8.09 IC50=8.1nM // 2piy.pdf (922) +2rkg 1.80 2008 8.09 Ki=8.2nM // 2rkf.pdf (AB1) +2yfx 1.70 2011 8.09 Ki=8.2nM // 2yfx.pdf (VGH) +3hub 2.25 2010 8.09 Kd=8.2nM // 3hub.pdf (469) +3kqe 2.35 2010 8.09 Ki=8.1nM // 3ffg.pdf (LGM) +3oe6 3.20 2010 8.09 Ki=8.2nM // 3odu.pdf (ITD) +3s2a 2.55 2011 8.09 IC50=8.1nM // 3s2a.pdf (2NQ) +3tu7 2.49 2011 8.09 Ki=8.17nM // 3tu7.pdf (0BM) +4elh 2.10 2013 8.09 Ki=8.2nM // 4elb.pdf (53I/53J) +4his 1.20 2013 8.09 Kd=8.1nM // 4hiq.pdf (3MI) +4kzc 3.25 2013 8.09 IC50=8.2nM // 4kz0.pdf (1UK) +4loy 1.77 2014 8.09 Ki=8.1nM // 4loy.pdf (6XS) +5cf6 2.50 2015 8.09 IC50=8.2nM // 5cf4.pdf (50O) +1dbk 3.00 1994 8.10 IC50=8nM // 1dbk.pdf (ANO) +1erb 1.90 1994 8.10 Kd=8nM // 1erb.pdf (ETR) +1fzj 1.90 2001 8.10 Kd=8nM // 1fzj.pdf (8-mer) +1ghy 1.85 2002 8.10 Ki=0.008uM // 1ghy.pdf (121) +1l6m 2.40 2003 8.10 Kd=7.9nM // 1l6m.pdf (DBH) +1ody 2.00 1999 8.10 Ki=8nM // 1ody.pdf (LP1) +1p4r 2.55 2004 8.10 Ki=8nM // 1p4r.pdf (354) +1pq6 2.40 2003 8.10 IC50=7.94nM // 1pq6.pdf (965) +1qj7 2.20 2000 8.10 IC50=8nM // 1qj7.pdf (GR1) +1rhr 3.00 2004 8.10 IC50=7.95nM // 1rhr.pdf (CNE) +1rt1 2.55 1997 8.10 IC50=8nM // 1rt1.pdf (MKC) +1stc 2.30 1998 8.10 Ki=8nM // 1stc.pdf (STO) +1uk0 3.00 2004 8.10 IC50=8nM // 1uk0.pdf (FRM) +1xud 1.80 2005 8.10 IC50=8nM // 1xud.pdf (PB4) +1ype 1.81 2006 8.10 Ki=8nM // 1ype.pdf (UIP) +1zxc 2.28 2005 8.10 IC50=8nM // 1zxc.pdf (IH6) +2a5u 2.70 2005 8.10 IC50=0.008uM // 2a5u.pdf (QYT) +2b52 1.88 2005 8.10 IC50=8nM // 2b52.pdf (D42) +2cf8 1.30 2006 8.10 Ki=0.008uM // 2cf8.pdf (ESH) +2e9u 2.00 2008 8.10 Ki=7.94nM // 2e9u.pdf (A25) +2hiw 2.20 2006 8.10 IC50=8nM // 2hiw.pdf (7MP) +2iog 1.60 2007 8.10 IC50=8nM // 2iog.pdf (IOG) +2pvj 1.70 2008 8.10 Ki=8nM // 2pvh.pdf (P44) +2qk5 2.20 2008 8.10 IC50=8nM // 2qk5.pdf (CS5) +2ql5 2.34 2007 8.10 Ki=8nM // 2ql5.pdf (5-mer) +2qp8 1.50 2008 8.10 IC50=8nM // 2qk5.pdf (SC7) +2qzl 1.80 2008 8.10 IC50=8nM // 2qzl.pdf (IXS) +2rcw 2.80 2008 8.10 Ki=8nM // 2rcw.pdf (AAI) +2vvu 2.30 2009 8.10 Ki=8nM // 2vvc.pdf (H22) +2wpa 2.51 2010 8.10 IC50=8nM // 2wpa.pdf (889) +3at4 2.20 2011 8.10 IC50=8.0nM // 3at3.pdf (CCK) +3caj 1.80 2008 8.10 Ki=8nM // 3caj.pdf (EZL) +3ccc 2.71 2008 8.10 IC50=8nM // 3ccb.pdf (7AC) +3f15 1.70 2008 8.10 Kd=7.88nM // 3f15.pdf (HS1) +3ion 2.40 2010 8.10 IC50=8nM // 3ion.pdf (8H1) +3ith 2.80 2010 8.10 Ki=8nM // 3isn.pdf (EDM) +3jzs 1.78 2009 8.10 IC50=8nM // 3jzo.pdf (12-mer) +3kr8 2.10 2009 8.10 Kd=8nM // 3kr8.pdf (XAV) +3l58 1.80 2010 8.10 IC50=8nM // 3l58.pdf (CS5) +3l8v 2.40 2010 8.10 IC50=8nM // 3l8v.pdf (L8V) +3l9h 2.00 2010 8.10 IC50=8nM // 3l9h.pdf (EMQ) +3lox 2.65 2011 8.10 Ki=8nM // 3lox.pdf (MCX) +3lxs 1.50 2010 8.10 IC50=8nM // 3lxs.pdf (4MC) +3nal 2.65 2010 8.10 Kd=8nM // 3nal.pdf (DBK) +3nx7 1.80 2010 8.10 Kd=7.88nM // 3lk8.pdf (NHK) +3qai 2.70 2012 8.10 IC50=8.0nM // 3qai.pdf (XNN) +3skg 2.88 2011 8.10 IC50=8nM // 3skf.pdf (PB8) +3tyv 1.65 2012 8.10 IC50=0.008uM // 3tyv.pdf (HI3) +3vw7 2.20 2012 8.10 Ki=8nM // 3vw7.pdf (VPX) +4bid 2.80 2013 8.10 IC50=7.94nM // 4bf2.pdf (IE8) +4d0x 1.82 2014 8.10 IC50=0.008uM // 4d0w.pdf (953) +4e90 2.50 2013 8.10 IC50=8nM // 4e90.pdf (7RG) +4eg5 3.10 2012 8.10 IC50=8nM // 4eg1.pdf (0OU) +4eqc 2.01 2013 8.10 IC50=8nM // 4eqc.pdf (XR1) +4frk 2.10 2012 8.10 IC50=8nM // 4fri.pdf (DWD) +4hai 2.55 2012 8.10 IC50=7.9nM // 4hai.pdf (I23) +4hgl 2.40 2012 8.10 IC50=8nM // 4hgl.pdf (0YO) +4i1c 2.00 2013 8.10 IC50=0.008uM // 4i0d.pdf (1BE) +4i9i 2.40 2013 8.10 IC50=0.008uM // 4i9i.pdf (1DY) +4jq8 2.83 2013 8.10 IC50=8nM // 4jq7.pdf (KJ8) +4nwm 2.03 2014 8.10 IC50=8nM // 4nwm.pdf (2P5) +4oq3 2.30 2014 8.10 IC50=8nM // 4oq3.pdf (2V8) +4p10 2.00 2014 8.10 IC50=8nM // 4p10.pdf (2B8) +4pms 2.80 2014 8.10 Kd=7.9nM // 4pmm.pdf (31X) +4poj 2.00 2014 8.10 Kd=8nM // 4poh.pdf (2VP) +4r74 1.93 2015 8.10 Kd=8nM // 4r73.pdf (F6P) +4rwl 2.19 2015 8.10 Kd=8nM // 4rwj.pdf (3ZC) +4ryg 2.65 2015 8.10 IC50=0.008uM // 4ryc.pdf (3ZJ) +4u44 2.43 2014 8.10 IC50=8nM // 4u43.pdf (3D9) +4wf2 2.31 2014 8.10 Kd=8.03nM // 4wf2.pdf (BTX) +4wht 2.22 2014 8.10 Kd=7.9nM // 4wht.pdf (12-mer) +4why 2.62 2014 8.10 Kd=7.9nM // 4wht.pdf (12-mer) +4wke 1.62 2014 8.10 Kd=8nM // 4wk7.pdf (3PU) +4wnp 1.88 2015 8.10 IC50=8nM // 4wno.pdf (3RJ) +4xy2 2.03 2015 8.10 IC50=8nM // 4xy2.pdf (490) +4zj4 1.50 2015 8.10 Ki=0.008uM // 4zj4.pdf (10-mer) +4zxx 2.60 2015 8.10 Ki=8nM // 4zxx.pdf (4T0) +4zyi 1.67 2015 8.10 IC50=0.008uM // 4zyf.pdf (4TH) +5ar8 2.79 2015 8.10 IC50=7.9nM // 5ar3.pdf (XYW) +1err 2.60 1998 8.11 IC50=7.7nM // 1err.pdf (RAL) +1ndz 2.00 2003 8.11 Ki=7.7nM // 1ndz.pdf (FR5) +1nvr 1.80 2003 8.11 Ki=7.8nM // 1nvr.pdf (STU) +2jko 1.65 2008 8.11 IC50=7.7nM // 2jkk.pdf (BIJ) +2jkq 2.60 2008 8.11 IC50=7.7nM // 2jkk.pdf (VG8) +2pq9 1.60 2008 8.11 Ki=7.8nM // 2pq9.pdf (GG9) +2znu 1.80 2009 8.11 Ki=7.7nM // 2zns.pdf (NDZ) +3fv2 1.50 2010 8.11 Ki=7.7nM // 2zns.pdf (NDZ) +3vry 2.48 2013 8.11 IC50=7.7nM // 3vry.pdf (B43) +3vye 2.70 2012 8.11 IC50=7.7nM // 3vyd.pdf (VYE) +4aze 3.15 2012 8.11 Kd=7.8nM // 4aze.pdf (3RA) +4cp7 1.80 2014 8.11 Ki=7.8nM // 4coe.pdf (9MW) +4ge4 2.41 2012 8.11 Ki=7.7nM // 4ge4.pdf (0KE) +4p6g 1.58 2014 8.11 IC50=7.70nM // 4p6e.pdf (2FZ) +4puz 2.08 2014 8.11 IC50=7.7nM // 4puz.pdf (CG9) +4v01 2.33 2014 8.11 Kd=7.7nM // 4v01.pdf (0LI) +4v04 2.12 2014 8.11 Kd=7.7nM // 4uxq.pdf (0LI) +4z1j 1.27 2015 8.11 Ki=7.7nM // 4z0q.pdf (4KC) +4z7i 3.31 2015 8.11 IC50=7.7nM // 4z7i.pdf (10-mer) +5ea4 2.30 2015 8.11 Kd=7.8nM // 5ea3.pdf (5NM) +1o5r 2.35 2004 8.12 Ki=7.5nM // 1o5r.pdf (FR9) +2k2g NMR 2008 8.12 Kd=7.5nM // 2k2g.pdf (DSV) +2yi0 1.60 2012 8.12 Kd=7.5nM // 2yi0.pdf (YI0) +3hiv 2.14 2009 8.12 Ki=7.5nM // 3hio.pdf (TXN) +3rwc 2.50 2012 8.12 IC50=7.6nM // 3rwc.pdf (9-mer) +3upx 2.27 2012 8.12 Ki=7.5nM // 3sx9.pdf (B6A) +4li8 2.52 2013 8.12 IC50=7.5nM // 4li6.pdf (1XQ) +4ngs 1.68 2014 8.12 Ki=7.6nM // 4ngs.pdf (J34) +2yk1 1.85 2011 8.13 Kd=7.4nM // 2yk1.pdf (NCT) +3dng 2.00 2009 8.13 IC50=7.4nM // 3dng.pdf (AXA) +3oev 2.85 2011 8.13 IC50=7.4nM // 3oeu.pdf (3OE) +3q3k 2.00 2011 8.13 IC50=7.4nM // 3q3k.pdf (D90) +4pop 2.20 2014 8.13 Kd=7.44nM // 4pop.pdf (2VY) +4qfr 3.34 2014 8.13 Kd=7.4nM // 4qfg.pdf (32J) +5alc 1.70 2015 8.13 Kd=7.4nM // 5alb.pdf (TIQ) +1g35 1.80 2001 8.14 Ki=7.3nM // 1g35.pdf (AHF) +1yqj 2.00 2005 8.14 Ki=7.3nM // 1yqj.pdf (6NP) +3b4f 1.89 2008 8.14 Ki=7.2nM // 3b4f.pdf (TUO) +3ljz 2.00 2011 8.14 Ki=7.3nM // 3ljt.pdf (LA3) +3lxg 2.30 2010 8.14 IC50=7.28nM // 3lxg.pdf (Z73) +3odu 2.50 2010 8.14 Ki=7.3nM // 3odu.pdf (ITD) +3oe8 3.10 2010 8.14 Ki=7.3nM // 3odu.pdf (ITD) +3ryx 1.60 2011 8.14 Kd=7.3nM // 3ryj.pdf (RYX) +4buq 2.20 2014 8.14 Kd=7.3nM // 4buq.pdf (KGM) +4isi 1.94 2013 8.14 Ki=7.3nM // 4isi.pdf (1GG) +4jt9 2.24 2013 8.14 IC50=0.0072uM // 4jsr.pdf (1NS) +4q07 1.15 2015 8.14 Kd=7.3nM // 4pyx.pdf (V14) +4rlp 2.79 2015 8.14 IC50=7.3nM // 4rlo.pdf (72B) +1aq1 2.00 1997 8.15 IC50=7nM // 1aq1.pdf (STU) +1fkh 1.95 1994 8.15 Ki=7nM // 1fkh.pdf (SBX) +1g27 2.10 2001 8.15 IC50=7nM // 1g27.pdf (BB1) +1ikx 2.80 2001 8.15 IC50=7.0nM // 1ikx.pdf (PNU) +1jlq 3.00 2001 8.15 IC50=0.007uM // 1jlq.pdf (SBN) +1pfy 1.93 2004 8.15 IC50=7nM // 1pfy.pdf (MSP) +1pmn 2.20 2003 8.15 IC50=7.1nM // 1pmn.pdf (984) +1tfz 1.80 2004 8.15 IC50=7nM // 1tfz.pdf (869) +1tt1 1.93 2005 8.15 IC50=0.007uM // 1tt1.pdf (KAI) +1u9x 2.10 2005 8.15 IC50=7nM // 1u9x.pdf (IHJ) +1w5v 1.80 2004 8.15 Ki=7.1nM // 1w5v.pdf (BE3) +2ayp 2.90 2006 8.15 IC50=7nM // 2ayp.pdf (43A) +2bed 2.70 2006 8.15 IC50=0.007uM // 2bed.pdf (736) +2bkz 2.60 2006 8.15 IC50=7nM // 2bkz.pdf (SBC) +2d1n 2.37 2006 8.15 Ki=7nM // 2d1n.pdf (FA4) +2fm2 2.70 2006 8.15 Ki=7nM // 2fm2.pdf (3BC) +2fxu 1.35 2006 8.15 Kd=7nM // 2fxu.pdf (BID) +2jf4 2.20 2007 8.15 Kd=7nM // 2jf4.pdf (VDM) +2q1q 1.90 2007 8.15 Ki=7nM // 2q1q.pdf (OSP) +2wxi 2.80 2010 8.15 IC50=7nM // 2wxf.pdf (S30) +2ydk 1.90 2012 8.15 IC50=7nM // 2ydi.pdf (YDK) +2ywp 2.90 2007 8.15 IC50=7nM // 2ywp.pdf (A42) +2zof 2.30 2008 8.15 IC50=7nM // 2zof.pdf (BES) +3bea 2.02 2008 8.15 IC50=0.007uM // 3bea.pdf (IXH) +3bu1 1.40 2008 8.15 Kd=7.1nM // 3brn.pdf (HSM) +3byo 2.00 2008 8.15 IC50=7nM // 3bym.pdf (AM9) +3d8w 1.70 2009 8.15 Ki=7.0nM // 3d8w.pdf (D8W) +3dz5 2.43 2009 8.15 IC50=7nM // 3dz2.pdf (M8M) +3faa 3.35 2009 8.15 Ki=7.1nM // 3faa.pdf (55F) +3frz 1.86 2009 8.15 IC50=7nM // 3frz.pdf (AG0) +3g0b 2.25 2010 8.15 IC50=7nM // 3g0b.pdf (T22) +3h0e 2.00 2009 8.15 IC50=7nM // 3h0e.pdf (H0E) +3i1y 2.47 2009 8.15 IC50=7nM // 3i1y.pdf (33N) +3i4b 2.30 2010 8.15 Ki=7nM // 3i4b.pdf (Z48) +3kb7 2.50 2010 8.15 IC50=7nM // 3kb7.pdf (071) +3l54 2.30 2010 8.15 IC50=7nM // 3l54.pdf (LXX) +3nw6 2.20 2010 8.15 IC50=7nM // 3nw5.pdf (LGW) +3nww 2.09 2010 8.15 IC50=7nM // 3nww.pdf (3NW) +3nxq 1.99 2010 8.15 Ki=7nM // 3nxq.pdf (RX4) +3oaw 2.75 2010 8.15 Ki=7nM // 3oaw.pdf (OAW) +3r4o 2.65 2011 8.15 Ki=7nM // 3r4m.pdf (FU3) +3rtp 2.40 2013 8.15 IC50=7nM // 3rtp.pdf (34I) +3v5l 1.86 2012 8.15 IC50=7.0nM // 3v5j.pdf (0G1) +4alv 2.59 2013 8.15 IC50=7nM // 4alu.pdf (R9P) +4bcf 3.01 2013 8.15 Ki=7nM // 4bcf.pdf (T6Q) +4bcg 3.08 2013 8.15 Ki=7nM // 4bcg.pdf (T3C) +4dbn 3.15 2012 8.15 IC50=7.0nM // 3vnt.pdf (0JA) +4e4x 3.60 2012 8.15 IC50=7nM // 4e4x.pdf (T1Q) +4eo8 1.80 2012 8.15 Kd=7nM // 4eo6.pdf (0S3) +4erw 2.00 2012 8.15 IC50=7nM // 3ti1.pdf (STU) +4ge7 2.10 2012 8.15 Ki=7.1nM // 4ge7.pdf (0K5) +4jr5 1.91 2013 8.15 IC50=0.007uM // 4jr5.pdf (1LS) +4jze 1.52 2013 8.15 IC50=7nM // 4jzd.pdf (1NK) +4kip 2.27 2013 8.15 IC50=7nM // 4kin.pdf (1R9) +4l33 2.10 2013 8.15 IC50=7nM // 4bs4.pdf (F70) +4loo 1.95 2013 8.15 Kd=7nM // 4loo.pdf (SB4) +4lop 2.05 2013 8.15 Kd=0.007uM // 4loo.pdf (SB4) +4loq 2.32 2013 8.15 Kd=0.007uM // 4loo.pdf (SB4) +4lxb 1.61 2014 8.15 IC50=7nM // 4loy.pdf (7R9) +4ly9 2.35 2013 8.15 Kd=7nM // 4ly9.pdf (1YY) +4mbi 2.30 2013 8.15 IC50=7nM // 4mbi.pdf (26K) +4n5t 1.70 2013 8.15 Ki=7nM // 4n5t.pdf (15-mer) +4ona 2.40 2014 8.15 IC50=7nM // 4ona.pdf (UW1) +4op3 2.82 2014 8.15 IC50=7nM // 4op3.pdf (2UY) +4qiz 1.55 2015 8.15 Kd=7.1nM // 4qiy.pdf (WWX) +4qt1 2.40 2015 8.15 IC50=7nM // 4qt1.pdf (3C9) +4uwf 2.99 2014 8.15 IC50=7nM // 4uwf.pdf (EUT) +4uwg 2.70 2014 8.15 IC50=7nM // 4uwf.pdf (RBQ) +4ycl 3.25 2015 8.15 Kd=7nM // 2ear.pdf (CZA) +4yl3 1.41 2015 8.15 IC50=0.007uM // 4yk5.pdf (4U9) +4ytf 1.78 2015 8.15 Ki=0.007uM // 4ytc.pdf (4HZ) +1c8l 2.30 2000 8.16 IC50=6.9nM // 1c8l.pdf (BIN) +3g08 1.60 2009 8.16 Kd=6.843nM // 3g08.pdf (FEE) +3w2s 1.90 2013 8.16 IC50=6.9nM // 3w2s.pdf (W2R) +4elg 2.10 2013 8.16 Ki=6.9nM // 4elb.pdf (52I/52J) +4zud 2.80 2015 8.16 Kd=6.9nM // 4zud.pdf (OLM) +2g63 2.00 2006 8.17 Ki=6.7nM // 2g63.pdf (AAF) +3hac 2.00 2009 8.17 IC50=6.7nM // 3hab.pdf (361) +3krd 2.50 2010 8.17 Ki=6.8nM // 3krd.pdf (FEB) +3kwf 2.40 2010 8.17 IC50=6.8nM // 3kwf.pdf (B1Q) +3rz8 1.70 2011 8.17 Kd=6.7nM // 3ryj.pdf (RZ8) +3zim 2.85 2013 8.17 IC50=6.8nM // 3zim.pdf (KKR) +4aac 2.50 2012 8.17 IC50=6.7nM // 4a9y.pdf (AAV) +4ayy 2.60 2012 8.17 Ki=6.7nM // 4ax9.pdf (9MX) +4k5y 2.98 2013 8.17 Kd=6.7nM // 4k5y.pdf (1Q5) +4mxc 1.63 2014 8.17 IC50=6.7nM // 4mxc.pdf (DWF) +4q09 1.20 2015 8.17 Kd=6.7nM // 4pyx.pdf (V14) +4q1e 1.85 2014 8.17 Ki=6.8nM // 4q18.pdf (2Y7/2Y8) +4qjm 1.75 2015 8.17 Kd=6.7nM // 4qiy.pdf (V1F) +4xct 1.30 2015 8.17 IC50=6.7nM // 4wzv.pdf (N73) +4z0q 1.45 2015 8.17 Ki=6.8nM // 4z0q.pdf (4K9) +1dwd 3.00 1994 8.18 Ki=6.6nM // 1dwd.pdf (MID) +2f80 1.45 2006 8.18 Ki=6.6nM // 2f80.pdf (017) +2iiv 2.15 2006 8.18 IC50=6.6nM // 2iiv.pdf (565) +2pj3 1.64 2008 8.18 IC50=6.6nM // 2piy.pdf (86A) +3ixk 2.50 2010 8.18 IC50=6.6nM // 3ixk.pdf (929) +3l3n 2.30 2010 8.18 Ki=6.6nM // 3l3n.pdf (LSW) +3oe9 3.10 2010 8.18 Ki=6.6nM // 3odu.pdf (ITD) +3wzj 2.75 2015 8.18 IC50=6.6nM // 3wzj.pdf (O43) +4anb 2.20 2012 8.18 IC50=6.6nM // 4anb.pdf (YQY) +4kbk 2.10 2013 8.18 IC50=6.6nM // 4kb8.pdf (1QG) +4qlq 2.40 2014 8.18 IC50=6.6nM // 4qlq.pdf (38N) +1epq 1.90 1994 8.19 Ki=6.5nM // 1epq.pdf (5-mer) +1oky 2.30 2004 8.19 IC50=6.5nM // 1oky.pdf (STO) +1p03 2.15 1990 8.19 Ki=6.4nM // 1p03.pdf (4-mer) +1w6j 2.20 2004 8.19 IC50=6.5nM // 1w6j.pdf (R71) +2h5d 0.90 2006 8.19 Ki=6.4nM // 2h5d.pdf (5-mer) +2h65 2.30 2006 8.19 Ki=6.5nM // 2h65.pdf (6-mer) +2r59 1.89 2008 8.19 Ki=6.5nM // 2r59.pdf (PH0) +2wtw 3.30 2010 8.19 Kd=6.5nM // 2wtw.pdf (ZZL) +2yj8 1.30 2011 8.19 IC50=0.0065uM // 2yj2.pdf (YJ8) +2zir 2.40 2009 8.19 IC50=6.4nM // 2zir.pdf (NH7) +3blr 2.80 2008 8.19 Kd=6.4nM // 3blr.pdf (CPB) +3c5u 2.80 2008 8.19 IC50=6.4nM // 3c5u.pdf (P41) +3g6h 2.35 2009 8.19 IC50=6.4nM // 3g6g.pdf (G6H) +3hit 2.29 2009 8.19 Ki=6.4nM // 3hio.pdf (DYN) +3hpt 2.19 2009 8.19 Ki=6.5nM // 3hpt.pdf (YET) +3roc 1.70 2011 8.19 Ki=6.4nM // 3roc.pdf (29A) +4mc2 1.56 2014 8.19 Ki=6.4nM // 4mc2.pdf (525) +5acy 2.01 2015 8.19 Kd=6.4nM // 5acy.pdf (9S3) +5fl5 2.05 2015 8.19 Ki=6.4nM // 5fl4.pdf (82E) +1ek2 3.00 2000 8.20 Ki=6.3nM // 1ek2.pdf (CDU) +1owd 2.32 2003 8.20 Ki=6.3nM // 1owd.pdf (497) +1sqp 2.70 2005 8.20 IC50=6.3nM // 1sqb.pdf (MYX) +2jds 2.00 2007 8.20 Ki=6.3nM // 2jds.pdf (L20) +2jdv 2.08 2007 8.20 Ki=6.3nM // 2jdv.pdf (L20) +2jjr 2.30 2008 8.20 IC50=6.28nM // 2jdl.pdf (TAM) +2jkk 2.00 2008 8.20 IC50=6.24nM // 2jkk.pdf (BI9) +2pqj 2.80 2008 8.20 Kd=6.33nM // 2pqj.pdf (ADE) +3cjf 2.15 2008 8.20 IC50=6.3nM // 3cjf.pdf (SAV) +3dcr 1.40 2008 8.20 IC50=6.3nM // 3dck.pdf (6-mer) +3k23 3.00 2009 8.20 IC50=6.3nM // 3k23.pdf (JZN) +3qd4 2.30 2011 8.20 IC50=6.31nM // 3qcq.pdf (3Q6) +4abi 1.55 2012 8.20 Ki=6.3nM // 4abi.pdf (13-mer) +4bhn 2.30 2013 8.20 IC50=6.31nM // 4bf2.pdf (BH9) +4ezk 2.80 2013 8.20 IC50=6.3nM // 4ezj.pdf (0SD) +4gg7 2.27 2012 8.20 Ki=6.3nM // 4gg5.pdf (0J8) +4jr0 1.80 2013 8.20 Kd=6.3nM // 4jr0.pdf (6-mer) +1o0d 2.44 2003 8.21 IC50=6.2nM // 1o0d.pdf (163) +1onh 1.38 2003 8.21 IC50=6.2nM // 1onh.pdf (WY4) +2e9n 2.50 2008 8.21 IC50=6.2nM // 2e9n.pdf (76A) +2ff1 2.07 2006 8.21 Ki=6.2nM // 2ff1.pdf (IMH) +2ff2 2.20 2006 8.21 Ki=6.2nM // 2ff2.pdf (IMH) +3u6j 2.15 2012 8.21 IC50=6.2nM // 3u6h.pdf (03X) +3up7 3.05 2012 8.21 IC50=6.1nM // 3up7.pdf (0C9) +3vhe 1.55 2011 8.21 IC50=6.2nM // 3vhe.pdf (42Q) +4hiq 1.18 2013 8.21 Kd=6.2nM // 4hiq.pdf (16V) +4hyu 2.15 2013 8.21 IC50=6.2nM // 4hys.pdf (1BK) +4ixh 2.10 2013 8.21 IC50=6.1nM // 4ixh.pdf (Q21) +4m6q 2.41 2013 8.21 IC50=6.1nM // 4lv9.pdf (20T) +4x5p 1.00 2015 8.21 Kd=6.2nM // 4x50.pdf (3XJ) +5c4o 2.24 2015 8.21 IC50=6.1nM // 4ypq.pdf (4F1) +1ao8 NMR 1998 8.22 IC50=6nM // 1ao8.pdf (MTX) +1dth 2.00 1997 8.22 IC50=6nM // 1dth.pdf (DSX) +1dtq 2.80 2000 8.22 IC50=6nM // 1dtq.pdf (FPT) +1efy 2.20 2001 8.22 Ki=6nM // 1efy.pdf (BZC) +1em6 2.20 2000 8.22 IC50=6nM // 1em6.pdf (CP4) +1ets 2.30 1994 8.22 Ki=6nM // 1ets.pdf (4-mer) +1h1d 2.00 2003 8.22 Ki=6.0nM // 1h1d.pdf (BIA) +1h1s 2.00 2002 8.22 Ki=6nM // 1h1s.pdf (4SP) +1jr1 2.60 2001 8.22 Ki=6nM // 1jr1.pdf (MOA) +1kdz 1.40 2001 8.22 Ki=6nM // 1kdz.pdf (4-mer) +1pl0 2.60 2004 8.22 Ki=6nM // 1pl0.pdf (BW2) +1rt2 2.55 1997 8.22 IC50=6nM // 1rt2.pdf (TNK) +1sje 2.45 2004 8.22 Kd=6nM // 1sje.pdf (16-mer) +1u9v 2.20 2005 8.22 IC50=6nM // 1u9v.pdf (IHE) +1w11 2.00 2008 8.22 Ki=6nM // 1w0z.pdf (SK1) +2az8 2.00 2006 8.22 IC50=6nM // 2az8.pdf (8-mer) +2c6o 2.10 2005 8.22 Ki=6nM // 2c6o.pdf (4SP) +2cbs 2.10 1999 8.22 IC50=6nM // 2cbs.pdf (R13) +2cji 2.10 2006 8.22 Ki=6nM // 2cji.pdf (GSK) +2ow2 2.90 2007 8.22 IC50=6nM // 2ovx.pdf (8MR) +2qzx 2.50 2008 8.22 IC50=6nM // 2qzx.pdf (IHN) +2v16 2.80 2008 8.22 IC50=6nM // 2v13.pdf (C47) +2vvv 1.73 2009 8.22 Ki=6nM // 2vvc.pdf (H21) +2zcs 2.03 2008 8.22 Ki=6nM // 2zcp.pdf (B70) +3bym 2.00 2008 8.22 IC50=6nM // 3bym.pdf (AMO) +3d1y 1.05 2008 8.22 Ki=6nM // 3cyw.pdf (ROC) +3d9v 3.30 2008 8.22 Ki=6nM // 3d9v.pdf (H52) +3h0y 2.50 2009 8.22 IC50=6nM // 3h0y.pdf (48B) +3hhk 1.70 2009 8.22 IC50=6nM // 3hhk.pdf (77Z) +3i28 1.95 2009 8.22 IC50=6nM // 3i1y.pdf (34N) +3l3m 2.50 2010 8.22 Ki=6nM // 3l3m.pdf (A92) +3le9 1.85 2010 8.22 Ki=6nM // 3le9.pdf (727) +3nan 3.10 2010 8.22 Kd=6nM // 3nal.pdf (HZ1) +3pup 2.99 2010 8.22 IC50=6nM // 2yak.pdf (OS1) +3pz4 2.10 2011 8.22 IC50=6nM // 3pz1.pdf (3PZ) +3q77 2.00 2011 8.22 IC50=6nM // 3q77.pdf (2HY) +3tti 2.20 2012 8.22 IC50=6nM // 3tti.pdf (KBI) +3u2q 2.70 2012 8.22 Kd=6nM // 3u2q.pdf (12-mer) +3upi 2.00 2012 8.22 IC50=6nM // 3uph.pdf (0C2) +3v5t 2.13 2012 8.22 Ki=6nM // 3sx9.pdf (UW9) +3whw 2.70 2014 8.22 IC50=6nM // 3whw.pdf (RUX) +3zbx 2.20 2013 8.22 Ki=6nM // 3zbx.pdf (6XE) +4a7c 2.30 2012 8.22 IC50=0.006uM // 4a7c.pdf (E46) +4bci 3.10 2013 8.22 Ki=6nM // 4bcf.pdf (T3E) +4bs4 1.89 2013 8.22 IC50=6nM // 4bs4.pdf (A64) +4bs5 1.25 2013 8.22 IC50=6nM // 4bs5.pdf (MG2) +4c4g 2.65 2013 8.22 IC50=0.006uM // 4c4e.pdf (7RO) +4c4h 2.80 2013 8.22 IC50=6nM // 4c4e.pdf (7RO) +4deg 2.00 2012 8.22 IC50=6nM // 4deg.pdf (0JJ) +4e20 2.60 2012 8.22 IC50=6nM // 4e1z.pdf (0MY) +4gtt 2.05 2012 8.22 IC50=6nM // 4gtm.pdf (7TQ) +4h3g 1.85 2012 8.22 Ki=6nM // 4h1e.pdf (10Q) +4hym 1.90 2013 8.22 Ki=6nM // 4gee.pdf (CJC) +4i7c 2.80 2013 8.22 IC50=0.006uM // 4i7b.pdf (14-mer) +4j9a 3.20 2013 8.22 Kd<6nM // 4j8t.pdf (DOG) +4kba 1.98 2013 8.22 IC50=6.0nM // 4kb8.pdf (1QM) +4kju 1.60 2013 8.22 IC50=6nM // 4kju.pdf (1RH) +4lko 2.43 2013 8.22 Ki=6.0nM // 4jh0.pdf (1WH) +4lwv 2.32 2014 8.22 IC50=6nM // 4lwv.pdf (20W) +4otf 1.95 2015 8.22 IC50=0.006uM // 4otf.pdf (2VL) +4pdk 2.80 2015 8.22 Kd=6nM // 4p9u.pdf (3VV) +4qyo 1.21 2015 8.22 Kd=6nM // 4qxt.pdf (11-mer) +4r3s 1.70 2015 8.22 Kd=6nM // 4qxt.pdf (15-mer) +4u0i 2.00 2014 8.22 IC50=6nM // 4u0i.pdf (0LI) +4x7n 2.35 2015 8.22 IC50=6nM // 4x7h.pdf (3Z5) +4xcu 1.71 2015 8.22 Kd=6nM // 4xcu.pdf (40M) +4xh2 2.00 2015 8.22 Kd=6nM // 4xgz.pdf (18-mer) +4yl0 1.52 2015 8.22 IC50=0.006uM // 4yk5.pdf (4DZ) +4ylj 2.58 2015 8.22 IC50=0.006uM // 4ylj.pdf (4E1) +4z7s 2.70 2015 8.22 Kd=6nM // 4z7n.pdf (5YB) +5alz 2.30 2015 8.22 IC50=0.006uM // 5ai0.pdf (XQ9) +5amg 1.55 2015 8.22 Ki=6.0nM // 5amd.pdf (IW7) +1ero 2.10 2000 8.23 Ki=5.9nM // 1ero.pdf (BJP) +2w1f 2.85 2009 8.23 IC50=5.9nM // 2w1c.pdf (L0F) +3e5a 2.30 2008 8.23 Ki=5.9nM // 3e5a.pdf (VX6) +3f16 1.16 2008 8.23 Kd=5.91nM // 3f15.pdf (HS3) +3qbn 3.50 2012 8.23 IC50=5.9nM // 3qbn.pdf (E9Z) +4kfq 2.20 2013 8.23 Kd=5.86nM // 4kfq.pdf (KFQ) +4ptg 2.36 2015 8.23 IC50=5.9nM // 4ptc.pdf (2WG) +4z1n 1.47 2015 8.23 Ki=5.89nM // 4z0q.pdf (4KD) +1eve 2.50 1999 8.24 IC50=5.7nM // 1eve.pdf (E20) +1jd0 1.50 2001 8.24 Ki=5.7nM // 1jd0.pdf (AZM) +1ke6 2.00 2002 8.24 IC50=5.7nM // 1ke6.pdf (LS2) +1nmk 2.10 2003 8.24 IC50=5.7nM // 1nmk.pdf (SFM) +1npv 2.00 2003 8.24 IC50=5.7nM // 1npv.pdf (L27) +1u9e 2.40 2005 8.24 IC50=5.7nM // 1u9e.pdf (397) +1ydb 1.90 1995 8.24 Kd=5.8nM // 1ydb.pdf (AZM) +2gde 2.00 2007 8.24 IC50=5.7nM // 2gde.pdf (SN3) +3g4l 2.50 2010 8.24 IC50=5.8nM // 3g45.pdf (ROF) +3hll 1.95 2009 8.24 Ki=5.8nM // 3hl7.pdf (I45) +4hmq 2.10 2013 8.24 Kd=5.8nM // 4hmo.pdf (FCE) +4rfc 1.65 2015 8.24 Ki=5.7nM // 4rfc.pdf (3O1) +4x6m 2.40 2015 8.24 Ki=5.8nM // 4x6m.pdf (3Y3) +4z1e 2.01 2015 8.24 Ki=5.7nM // 4z0q.pdf (DF5) +5a4c 2.09 2015 8.24 Kd=5.7nM // 5a46.pdf (XOJ) +1auj 2.10 1998 8.25 Ki=5.6nM // 1auj.pdf (PPB) +1c1u 1.75 2000 8.25 Ki=0.0056uM // 1c1u.pdf (BAI) +1g4o 1.96 2000 8.25 Kd=5.6nM // 1g4o.pdf (BSB) +1nvq 2.00 2003 8.25 Ki=5.6nM // 1nvq.pdf (UCN) +2h5e 2.80 2007 8.25 Kd=5.6nM // 2h5e.pdf (GDP) +2pbw 2.50 2007 8.25 Ki=5.56nM // 1vso.pdf (DOQ) +3ug2 2.50 2012 8.25 Kd=5.6nM // 3ug2.pdf (IRE) +3vjl 2.39 2012 8.25 IC50=5.6nM // 3vjk.pdf (W94) +1iky 3.00 2001 8.26 IC50=5.5nM // 1iky.pdf (MSD) +2chm 1.60 2006 8.26 IC50=5.5nM // 2chm.pdf (3P4) +2e2r 1.60 2007 8.26 Kd=5.5nM // 2e2r.pdf (2OH) +3cen 1.60 2008 8.26 Ki=5.5nM // 3cen.pdf (FXA) +3dpo 2.10 2009 8.26 Kd=5.5nM // 3dpo.pdf (11-mer) +3wc7 1.90 2013 8.26 IC50=5.5nM // 3wab.pdf (EF1) +4di2 2.00 2012 8.26 IC50=5.5nM // 4di2.pdf (0K9) +4uvy 1.95 2015 8.26 IC50=5.5nM // 4uvl.pdf (SGW) +5ap0 2.15 2015 8.26 IC50=5.5nM // 5ap0.pdf (AU5) +1clu 1.70 1999 8.27 Kd=5.4nM // 1clu.pdf (DBG) +1wuq 2.00 2005 8.27 Ki=0.0054uM // 1wuq.pdf (8GT) +2cbj 2.35 2006 8.27 Ki=5.4nM // 2cbi.pdf (OAN) +3hek 1.95 2009 8.27 Ki=5.4nM // 3hek.pdf (BD0) +3tdc 2.41 2011 8.27 IC50=5.4nM // 3tdc.pdf (0EU) +4cps 1.55 2014 8.27 Ki=5.4nM // 4coe.pdf (1T8) +4djy 1.86 2012 8.27 Ki=5.4nM // 4dju.pdf (0KR) +4eb9 2.60 2012 8.27 IC50=5.4nM // 4eb9.pdf (0O6) +4l1a 1.90 2014 8.27 IC50=5.39nM // 4l1a.pdf (AB1) +4lp6 2.15 2013 8.27 Kd=5.36nM // 4lp6.pdf (Q4I) +4xv2 2.50 2015 8.27 IC50=0.0054uM // 4xv1.pdf (P06) +3l17 3.00 2010 8.28 IC50=5.2nM // 3l13.pdf (JZY) +3nw7 2.11 2010 8.28 IC50=5.3nM // 3nw5.pdf (LGV) +3o95 2.85 2011 8.28 IC50=5.3nM // 3o95.pdf (01T) +3tt4 1.88 2012 8.28 Ki=5.3nM // 3ts4.pdf (E1S) +4j3d 2.00 2013 8.28 IC50=5.3nM // 4j3d.pdf (1JS) +4mha 2.59 2014 8.28 IC50=0.0052uM // 4mh7.pdf (4MH) +4oc2 1.65 2014 8.28 Ki=5.3nM // 4oc0.pdf (2QQ) +4oc3 1.79 2014 8.28 Ki=5.3nM // 4oc0.pdf (2QP) +4pov 2.20 2014 8.28 Kd=5.21nM // 4pop.pdf (2VY) +1a28 1.80 1998 8.29 Ki=5.1nM // 1a28.pdf (STR) +2a4w 1.50 2006 8.29 Kd=5.1nM // 2a4w.pdf (BLM) +4bj8 2.40 2013 8.29 Kd=5.13nM // 4bj8.pdf (BTN) +4wn1 3.13 2014 8.29 IC50=5.1nM // 4wn1.pdf (3SJ) +1b6l 1.75 2000 8.30 Ki=5nM // 1b6l.pdf (PI4) +1bzf NMR 1999 8.30 Kd=5nM // 1bzf.pdf (TMQ) +1dtt 3.00 2000 8.30 IC50=5nM // 1dtt.pdf (FTC) +1hv5 2.60 2001 8.30 Ki=5nM // 1hv5.pdf (RXP) +1lqf 2.50 2002 8.30 IC50=5nM // 1lqf.pdf (BGD) +1okz 2.51 2004 8.30 IC50=5nM // 1okz.pdf (UCN) +1q6t 2.30 2003 8.30 IC50=5nM // 1q6t.pdf (600) +1qbq 2.40 1999 8.30 Ki=5nM // 1qbq.pdf (HFP) +1rej 2.20 2004 8.30 Ki=5nM // 1rej.pdf (B1L) +1rww 2.80 2004 8.30 Ki=5nM // 1rww.pdf (OQB) +1s17 1.95 2004 8.30 IC50<5nM // 1s17.pdf (GNR) +1sve 2.49 2005 8.30 IC50=5nM // 1sve.pdf (I01) +1tft NMR 2005 8.30 Kd=0.005uM // 1tft.pdf (997) +1tom 1.80 1997 8.30 Ki=5nM // 1tom.pdf (MIN) +1u3r 2.21 2005 8.30 IC50=5nM // 1u3r.pdf (338) +1uv5 2.80 2004 8.30 IC50=0.005uM // 1uv5.pdf (BRW) +1yt9 3.00 2005 8.30 IC50=0.005uM // 1yt9.pdf (OIS) +1zzl 2.00 2005 8.30 IC50=5.0nM // 1zzl.pdf (TZY) +2aeb 1.29 2005 8.30 Kd=5nM // 2aeb.pdf (AB5) +2cen 1.70 2007 8.30 Ki=5nM // 2cej.pdf (4AH) +2gv2 1.80 2006 8.30 IC50=5nM // 2gv2.pdf (9-mer) +2hrp 2.20 1997 8.30 Kd=5nM // 2hrp.pdf (10-mer) +2imd 1.60 2007 8.30 Kd=5nM // 2imd.pdf (TOH) +2iqg 1.70 2007 8.30 IC50=5nM // 2iqg.pdf (F2I) +2nv7 2.10 2007 8.30 IC50=5nM // 2nv7.pdf (555) +2pe1 2.14 2007 8.30 IC50=5nM // 2pe0.pdf (517) +2pll 1.90 2007 8.30 Kd=5nM // 2pll.pdf (ABH) +2pvk 1.90 2008 8.30 Ki=5nM // 2pvh.pdf (P45) +2qmd 1.65 2008 8.30 IC50=5nM // 2qk5.pdf (CS7) +2rd6 2.30 2008 8.30 Ki=5nM // 2rd6.pdf (78P) +2rfn 2.50 2007 8.30 IC50=5nM // 2rfn.pdf (AM7) +2rku 1.95 2008 8.30 IC50=5.0nM // 2rku.pdf (R78) +2v7a 2.50 2007 8.30 Kd=0.005uM // 2v7a.pdf (627) +2v95 1.93 2007 8.30 Kd=5.0nM // 2v95.pdf (PDN) +2x81 2.91 2010 8.30 IC50=5nM // 2x81.pdf (ZZL) +2ydj 1.85 2012 8.30 IC50=5nM // 2ydi.pdf (YDJ) +2yoj 1.76 2013 8.30 IC50=5nM // 2yoj.pdf (8Y6) +3atu 1.65 2011 8.30 Kd=5.00nM // 3atu.pdf (ADP) +3bc5 2.27 2008 8.30 IC50=5nM // 3bc5.pdf (ZAA) +3bjm 2.35 2008 8.30 Kd=5nM // 3bjm.pdf (BJM) +3cid 1.80 2008 8.30 IC50=5nM // 3cib.pdf (318) +3d20 1.05 2008 8.30 Ki=5nM // 3cyw.pdf (017) +3fqe 2.50 2009 8.30 Ki=5nM // 3fqe.pdf (P5C) +3fyj 3.80 2009 8.30 IC50=5nM // 3fyj.pdf (B97) +3g0d 2.39 2010 8.30 IC50=5nM // 3g0b.pdf (XIH) +3g0g 2.45 2010 8.30 IC50=5nM // 3g0b.pdf (RUM) +3g86 2.20 2009 8.30 IC50=5nM // 3g86.pdf (T18) +3gjw 2.30 2010 8.30 Ki=5nM // 3gjw.pdf (GJW) +3gn7 2.50 2010 8.30 Ki=5nM // 3gn7.pdf (3GN) +3h5s 2.00 2009 8.30 IC50=5nM // 3h5s.pdf (H5S) +3h98 1.90 2009 8.30 IC50=5nM // 3h98.pdf (B5P) +3hku 1.80 2009 8.30 Ki=5nM // 3hku.pdf (TOR) +3hvi 1.20 2009 8.30 Ki=5nM // 3hvi.pdf (619) +3jy0 2.40 2009 8.30 Ki=5nM // 3jy0.pdf (LYG) +3lxl 1.74 2010 8.30 IC50=5nM // 3lxl.pdf (IZA) +3ly2 2.60 2010 8.30 IC50=5nM // 3ly2.pdf (Z72) +3ocb 2.70 2010 8.30 IC50=5nM // 3ocb.pdf (XM1) +3oct 1.95 2010 8.30 IC50=5nM // 3oct.pdf (1N1) +3ot3 1.44 2010 8.30 IC50=5nM // 3ot3.pdf (22K) +3rvg 2.50 2012 8.30 IC50=5nM // 3rvg.pdf (17P) +3skf 3.00 2011 8.30 IC50=5nM // 3skf.pdf (PB7) +3tyq 1.60 2012 8.30 IC50=5nM // 3tyq.pdf (HI4) +3zps 1.55 2013 8.30 Ki=5.0nM // 3zps.pdf (EQM) +4afg 2.00 2012 8.30 Ki=5nM // 4afg.pdf (QMR) +4az3 2.04 2012 8.30 IC50=0.005uM // 4az0.pdf (S35) +4bea 2.57 2013 8.30 Kd=5.0nM // 4bea.pdf (13-mer) +4cpa 2.50 1982 8.30 Kd=5nM // 4cpa.pdf (GLY) +4cwr 2.00 2014 8.30 Ki=0.005uM // 4cwf.pdf (HAJ) +4dus 2.50 2012 8.30 IC50=5.0nM // 4dus.pdf (OMP) +4ejn 2.19 2012 8.30 IC50=5nM // 4ejn.pdf (0R4) +4elb 2.60 2013 8.30 Ki=5.0nM // 4elb.pdf (34R/34S) +4emv 1.70 2012 8.30 IC50=0.005uM // 4em7.pdf (0R9) +4fob 1.90 2012 8.30 IC50=5nM // 4fob.pdf (0US) +4gfn 1.90 2013 8.30 Ki=5nM // 4gee.pdf (SUY) +4gtq 2.60 2012 8.30 IC50<5nM // 4gtm.pdf (7TQ) +4gtr 2.20 2012 8.30 IC50<5nM // 4gtm.pdf (7TR) +4hgs 2.40 2012 8.30 IC50=5nM // 4hgs.pdf (15G) +4i6f 2.90 2013 8.30 IC50=5nM // 4i5m.pdf (1C7) +4i6h 1.91 2013 8.30 IC50=5nM // 4i5m.pdf (1C8) +4jps 2.20 2014 8.30 IC50=0.005uM // 4jps.pdf (1LT) +4jzd 2.20 2013 8.30 IC50=5nM // 4jzd.pdf (1NJ) +4kcg 2.09 2014 8.30 IC50=5nM // 4kcg.pdf (1QC) +4l4l 2.12 2014 8.30 IC50=0.005uM // 4l4l.pdf (1XC) +4lwu 1.14 2014 8.30 IC50=0.005uM // 4lwt.pdf (20U) +4n1u 1.60 2014 8.30 IC50=5.0nM // 4n1t.pdf (2GE) +4nus 2.39 2014 8.30 IC50=5nM // 4nus.pdf (2NK) +4o0b 1.93 2014 8.30 Ki=5nM // 4o04.pdf (2QA) +4o5b 2.37 2014 8.30 IC50=5.03nM // 4o0j.pdf (LF9) +4ohk 2.80 2014 8.30 IC50=5nM // 4ohk.pdf (2TE) +4olh 2.40 2014 8.30 IC50=5nM // 4olh.pdf (2TO) +4qo4 1.70 2014 8.30 IC50=5nM // 4qo4.pdf (35S) +4rx7 1.80 2015 8.30 IC50=5nM // 4rx7.pdf (3YV) +4wki 1.60 2014 8.30 IC50=5nM // 4wk7.pdf (3PW) +4x6p 1.93 2015 8.30 Ki=5nM // 4x6m.pdf (3YU) +4xhk 1.90 2015 8.30 IC50=5nM // 4x7q.pdf (3YR) +4zy6 2.15 2015 8.30 Ki=5nM // 4zy4.pdf (4T6) +5am3 2.20 2015 8.30 IC50=0.005uM // 5ai0.pdf (AUB) +5buj 1.85 2015 8.30 IC50=0.005uM // 5bue.pdf (4VB) +5bvo 1.98 2015 8.30 IC50=0.005uM // 5bvk.pdf (4VE) +5cxh 1.90 2015 8.30 IC50=5nM // 5cxh.pdf (55M) +1rgj NMR 2003 8.31 IC50=4.9nM // 1rgj.pdf (13-mer) +2hs2 1.22 2006 8.31 Ki=4.9nM // 2hs2.pdf (017) +3dc3 1.70 2009 8.31 Ki=4.9nM // 3d8w.pdf (AZM) +3i8w 1.70 2009 8.31 Ki=4.9nM // 3i8w.pdf (CB5) +4acd 2.60 2012 8.31 Ki=4.9nM // 4acc.pdf (GR9) +4csj 2.30 2014 8.31 IC50=4.9nM // 4csj.pdf (NN7) +4ddl 2.07 2012 8.31 IC50=4.9nM // 4ddl.pdf (0JQ) +2dq7 2.80 2006 8.32 IC50=4.8nM // 2dq7.pdf (STU) +2fdd 1.58 2006 8.32 IC50=4.8nM // 2fdd.pdf (385) +2gj5 2.40 2007 8.32 Kd=4.74nM // 2gj5.pdf (VD3) +2qtb 2.25 2007 8.32 IC50=4.8nM // 2qt9.pdf (474) +2xhr 2.20 2010 8.32 Kd=4.8nM // 2xdk.pdf (C0P) +2yi7 1.40 2012 8.32 Kd=4.8nM // 2yi0.pdf (BZ8) +3qak 2.71 2011 8.32 Ki=4.75nM // 3qak.pdf (UKA) +3tv6 3.30 2011 8.32 IC50=4.8nM // 3tv6.pdf (B0R) +4bbg 2.75 2013 8.32 Ki=4.8nM // 4bbg.pdf (V02) +4gih 2.00 2013 8.32 Ki=0.0048uM // 4gfm.pdf (0X5) +4jwk 1.87 2013 8.32 Kd=4.79nM // 4jwk.pdf (CTN) +4kin 1.97 2013 8.32 IC50=4.8nM // 4kin.pdf (1M8) +4pee 1.95 2014 8.32 Ki=4.8nM // 4pcs.pdf (2OX) +5a3u 3.30 2015 8.32 IC50=4.8nM // 5a3u.pdf (R8J) +5c2a 2.00 2015 8.32 Ki=4.8nM // 5c1w.pdf (4Y2) +1hwr 1.80 1999 8.33 Ki=4.70nM // 1hwr.pdf (216) +1u9q 2.30 2005 8.33 IC50=4.7nM // 1u9q.pdf (186) +2wj2 2.55 2009 8.33 Ki=4.7nM // 2wj1.pdf (OL1) +3ns7 2.60 2011 8.33 Ki=4.68nM // 3ns7.pdf (3NS) +3sdi 2.65 2012 8.33 IC50=4.7nM // 3sdi.pdf (3SD) +3sw2 2.42 2011 8.33 Ki=4.71nM // 3sw2.pdf (FI1) +4eev 1.80 2013 8.33 IC50=4.7nM // 4eev.pdf (L1X) +4htx 1.90 2013 8.33 IC50=4.7nM // 4htx.pdf (19F) +4i33 1.90 2013 8.33 IC50=4.7nM // 4i31.pdf (17-mer) +4z1k 1.35 2015 8.33 Ki=4.7nM // 4z0q.pdf (4KB) +1bzy 2.00 1999 8.34 Kd=4.6nM // 1bzy.pdf (IMU) +1uwb 3.20 1997 8.34 IC50=4.6nM // 1uwb.pdf (TBO) +2qci 1.20 2008 8.34 Ki=4.6nM // 2qci.pdf (065) +2wxl 1.99 2010 8.34 IC50=4.6nM // 2wxf.pdf (ZS4) +2xye 2.00 2011 8.34 Ki=4.6nM // 2xye.pdf (CXG) +3ay9 1.75 2011 8.34 Kd=4.55nM // 3atu.pdf (ADP) +3f82 2.50 2009 8.34 Ki=4.6nM // 3f82.pdf (353) +3lj7 2.30 2010 8.34 IC50=4.6nM // 3lj6.pdf (OHO) +3npc 2.35 2010 8.34 Kd=4.6nM // 3npc.pdf (B96) +4yhf 2.20 2015 8.34 IC50=4.6nM // 4yhf.pdf (4C9) +1h23 2.15 2002 8.35 Ki=4.5nM // 1h23.pdf (E12) +1mj7 2.25 2003 8.35 Kd=4.50nM // 1mj7.pdf (HAL) +2uwd 1.90 2007 8.35 Kd=4.5nM // 2uwd.pdf (2GG) +2zxa 2.57 2009 8.35 Ki=4.47nM // 2zwz.pdf (ZXA) +3bgl 2.23 2008 8.35 IC50=4.5nM // 3bgl.pdf (RID) +3m6p 2.00 2011 8.35 Kd=4.5nM // 3m6p.pdf (BB2) +3nu5 1.29 2010 8.35 Ki=4.5nM // 3nu3.pdf (478) +4bf6 1.82 2014 8.35 Ki=4.5nM // 4bf1.pdf (X0Q) +4mvh 2.50 2013 8.35 IC50=4.5nM // 4muw.pdf (2F5) +4yml 1.75 2015 8.35 Ki=4.5nM // 4yml.pdf (4F0) +9hvp 2.80 1992 8.35 Ki=4.5nM // 9hvp.pdf (5-mer) +1bb0 2.10 1999 8.36 Ki=4.4nM // 1bb0.pdf (4-mer) +1d4j 1.81 2002 8.36 Ki=4.40nM // 1d4j.pdf (MSC) +3d83 1.90 2008 8.36 Ki=4.4nM // 3d83.pdf (GK6) +3g45 2.63 2010 8.36 IC50=4.4nM // 3g45.pdf (988) +3kek 1.97 2010 8.36 Ki=4.4nM // 3kec.pdf (3EK) +3oj8 1.90 2011 8.36 Kd=4.4nM // 3oj8.pdf (OJ8) +3r7o 2.30 2012 8.36 Kd=4.4nM // 3q6w.pdf (M61) +3wiz 2.45 2013 8.36 IC50=4.4nM // 3wix.pdf (LC6) +4e6q 1.95 2012 8.36 Ki=4.4nM // 4e4l.pdf (0NV) +4g3f 1.64 2012 8.36 Ki=4.4nM // 4g3e.pdf (0WB) +4gzf 2.05 2013 8.36 IC50=4.4nM // 4gye.pdf (6-mer) +4k19 2.74 2013 8.36 Kd=4.4nM // 4k19.pdf (1OD) +4lts 1.69 2013 8.36 IC50=4.4nM // 4lts.pdf (LTS) +4y2b 2.20 2015 8.36 IC50=4.4nM // 4y2b.pdf (EPK) +5dls 2.15 2015 8.36 IC50=4.4nM // 5dls.pdf (5CV) +1ouy 2.50 2003 8.37 IC50=4.3nM // 1ouy.pdf (094) +2fjp 2.40 2006 8.37 IC50=4.3nM // 2fjp.pdf (S14) +2nmy 1.10 2007 8.37 Ki=4.3nM // 2nmw.pdf (ROC) +2nmz 0.97 2007 8.37 Ki=4.3nM // 2nmw.pdf (ROC) +2nnk 1.25 2007 8.37 Ki=4.3nM // 2nmw.pdf (ROC) +2nnp 1.20 2007 8.37 Ki=4.3nM // 2nmw.pdf (ROC) +2xdw 1.35 2010 8.37 Ki=4.3nM // 2xdw.pdf (3-mer) +3h0z 2.92 2009 8.37 IC50=4.3nM // 3h0y.pdf (45B) +3q6k 2.52 2011 8.37 Kd=4.3nM // 3q6k.pdf (SRO) +3t1a 2.40 2011 8.37 Ki=4.3nM // 3t19.pdf (5MA) +3tcp 2.69 2012 8.37 Ki=4.3nM // 3tcp.pdf (CKJ) +3wyx 2.90 2015 8.37 IC50=4.3nM // 3wyx.pdf (O38) +4bao 1.87 2013 8.37 Ki=4.29nM // 4bah.pdf (MVF) +4v24 1.80 2014 8.37 Ki=4.3nM // 4v24.pdf (GYR) +4ye3 1.35 2015 8.37 Ki=4.3nM // 4ye3.pdf (G04) +1k21 1.86 2002 8.38 Ki=4.2nM // 1k21.pdf (IGN) +1mu6 1.99 2004 8.38 Ki=4.2nM // 1mu6.pdf (CDA) +3hab 2.10 2009 8.38 IC50=4.2nM // 3hab.pdf (677) +3qkd 2.02 2011 8.38 Kd=4.2nM // 3qkd.pdf (HI0) +3zpu 1.80 2013 8.38 Ki=4.2nM // 3zps.pdf (M8B) +4a6b 1.80 2012 8.38 Ki=4.2nM // 4a6b.pdf (QG8) +4ere 1.80 2012 8.38 IC50=4.2nM // 4ere.pdf (0R2) +4g3e 2.50 2012 8.38 Ki=4.2nM // 4g3e.pdf (0WC) +4xv1 2.47 2015 8.38 IC50=0.0042uM // 4xv1.pdf (904) +5d21 1.90 2015 8.38 Kd=4.2nM // 5d21.pdf (56N) +1it6 2.00 2002 8.39 Ki=4.1nM // 1it6.pdf (CYU) +1lzq 2.20 2003 8.39 Ki=4.1nM // 1lzq.pdf (6-mer) +1x7b 2.30 2005 8.39 IC50=4.1nM // 1x7b.pdf (041) +3dpk 1.95 2009 8.39 IC50=4.1nM // 3dpk.pdf (8C5) +4p1r 2.24 2014 8.39 IC50=4.1nM // 4p0n.pdf (2KR) +4qyg 1.75 2014 8.39 IC50=4.1nM // 4qye.pdf (3DW) +1a4g 2.20 1999 8.40 IC50=0.004uM // 1a4g.pdf (ZMR) +1aaq 2.50 1994 8.40 Ki=4.0nM // 1aaq.pdf (PSI) +1b6m 1.85 2000 8.40 Ki=4nM // 1b6m.pdf (PI6) +1fd0 1.38 2002 8.40 Kd=4nM // 1fd0.pdf (254) +1fq5 2.40 2000 8.40 Ki=4.0nM // 1fq5.pdf (6-mer) +1fzk 1.70 2001 8.40 Kd=4nM // 1fzk.pdf (9-mer) +1jil 2.20 2001 8.40 IC50=4nM // 1jil.pdf (485) +1k22 1.93 2002 8.40 Ki=4nM // 1k22.pdf (MEL) +1mtr 1.75 1996 8.40 Ki=4nM // 1mtr.pdf (5-mer) +1nd5 2.90 2002 8.40 IC50=4nM // 1nd5.pdf (2BF) +1o47 1.80 2004 8.40 IC50=4nM // 1o47.pdf (822) +1q3w 2.30 2003 8.40 IC50=4nM // 1q3w.pdf (ATU) +1s64 2.55 2004 8.40 Ki=4nM // 1s64.pdf (778) +1w4l 2.16 2004 8.40 IC50=4nM // 1w4l.pdf (GL8) +1w5x 1.90 2004 8.40 Ki=4.0nM // 1w5x.pdf (BE5) +1w7x 1.80 2005 8.40 Ki=0.004uM // 1w7x.pdf (413) +1z1h 1.85 2005 8.40 Ki=4nM // 1z1h.pdf (HBB) +1zpa 2.02 2005 8.40 Ki=4nM // 1zpa.pdf (A83) +2al5 1.65 2005 8.40 Ki=4nM // 2al5.pdf (FWD) +2baj 2.25 2005 8.40 Kd=4.0nM // 2baj.pdf (1PP) +2j95 2.01 2007 8.40 Ki=4nM // 2j94.pdf (GSX) +2oic 2.40 2007 8.40 IC50=4nM // 2oic.pdf (STU) +2oqv 2.80 2007 8.40 Ki=4nM // 2oqi.pdf (MA9) +2ovy 1.80 2007 8.40 Ki=4nM // 2o8h.pdf (PFJ) +2pe2 2.13 2007 8.40 IC50=4nM // 2pe2.pdf (464) +2qbp 2.50 2008 8.40 Ki=0.004uM // 2qbp.pdf (527) +2rl5 2.65 2008 8.40 IC50=4nM // 2rl5.pdf (2RL) +2uwl 1.90 2007 8.40 Ki=4nM // 2uwl.pdf (895) +2vsl 2.10 2008 8.40 Ki=4nM // 2vsl.pdf (4-mer) +2xyn 2.81 2010 8.40 Kd=4nM // 2xyn.pdf (VX6) +2y82 2.20 2011 8.40 Ki=4nM // 2y7z.pdf (930) +2zda 1.73 2008 8.40 Ki=4nM // 2zc9.pdf (32U) +3b68 1.90 2008 8.40 Ki=4nM // 3b5r.pdf (B68) +3bl7 2.31 2008 8.40 IC50=4nM // 3bl7.pdf (DD1) +3coh 2.70 2009 8.40 IC50=4nM // 3coh.pdf (83H) +3d0e 2.00 2008 8.40 Ki=4nM // 3d0e.pdf (G93) +3efw 2.29 2008 8.40 IC50=4nM // 3efw.pdf (AK8) +3ekn 2.20 2008 8.40 IC50=4nM // 3ekn.pdf (GS3) +3el9 1.60 2009 8.40 Kd=4.00nM // 3ekp.pdf (DR7) +3eos 1.78 2009 8.40 Ki=4nM // 3eos.pdf (PK2) +3frg 1.70 2010 8.40 IC50=3.98nM // 3frg.pdf (SK4) +3gz9 2.00 2009 8.40 IC50=4nM // 3gz9.pdf (D32) +3k9x 1.90 2009 8.40 IC50=4nM // 3k9x.pdf (MBM) +3kwz 1.49 2010 8.40 IC50=4nM // 3kw9.pdf (KWZ) +3nrm 3.05 2010 8.40 IC50=4nM // 3nrm.pdf (NRM) +3ook 2.29 2011 8.40 IC50=4nM // 3ook.pdf (OOK) +3qrj 1.82 2011 8.40 IC50=4nM // 3qri.pdf (919) +3qxv 2.50 2011 8.40 Kd=4nM // 3qxt.pdf (MTX) +3r2b 2.90 2011 8.40 IC50=4nM // 3r1n.pdf (05B) +3s4q 2.27 2012 8.40 IC50=4nM // 3s4q.pdf (NK0) +3s74 1.40 2011 8.40 Kd=4nM // 3s71.pdf (03T) +3str 1.75 2011 8.40 Ki=3.96nM // 3str.pdf (3LI) +3sww 2.00 2011 8.40 Ki=4nM // 3sww.pdf (KXB) +3ttz 1.63 2011 8.40 IC50=4nM // 3ttz.pdf (07N) +3u4w 1.90 2012 8.40 IC50<0.004uM // 3u4w.pdf (5-mer) +3vap 2.66 2012 8.40 IC50<4nM // 3vap.pdf (0FY) +3zxz 1.80 2011 8.40 Ki=0.004uM // 3zxz.pdf (KRW) +4aoi 1.90 2012 8.40 Ki=0.004uM // 3zxz.pdf (4K0) +4at3 1.77 2012 8.40 IC50=0.004uM // 4at3.pdf (LTI) +4b8o 2.08 2013 8.40 Kd=4.0nM // 2ynr.pdf (11-mer) +4bck 2.05 2013 8.40 Ki=4nM // 4bcf.pdf (T3E) +4bgh 1.95 2013 8.40 IC50=4nM // 4bgh.pdf (3I6) +4c61 2.45 2014 8.40 IC50=0.004uM // 4c61.pdf (LMM) +4cnh 1.90 2014 8.40 Ki=4.0nM // 4cli.pdf (3U9) +4dk5 2.95 2012 8.40 Ki=4nM // 4dk5.pdf (0KO) +4fzc 2.80 2012 8.40 IC50=4nM // 4fzc.pdf (4-mer) +4jai 3.20 2013 8.40 IC50=4nM // 4jai.pdf (XU2) +4jsr 1.70 2013 8.40 IC50=0.004uM // 4jsr.pdf (1NQ) +4l52 2.54 2013 8.40 IC50=4nM // 4l3p.pdf (1UL) +4lxk 2.05 2013 8.40 IC50=4nM // 4lxa.pdf (1YT) +4mqu 2.22 2014 8.40 IC50=0.004uM // 4mqu.pdf (MG9) +4nh7 2.00 2014 8.40 Ki=4nM // 4nh7.pdf (HIE) +4nw6 1.74 2014 8.40 IC50=4nM // 4nw5.pdf (2NS) +4px6 1.60 2014 8.40 IC50=4nM // 4px6.pdf (2X6) +4ra5 2.61 2014 8.40 IC50=4nM // 4ra4.pdf (3L0) +4rcf 1.78 2014 8.40 IC50=4nM // 4rce.pdf (3LO) +4ual 1.71 2014 8.40 Ki=4nM // 4uak.pdf (3FV) +4uro 2.59 2014 8.40 IC50<4nM // 4url.pdf (NOV) +4uyn 1.90 2014 8.40 IC50=4nM // 4uyn.pdf (Y3M) +4x7k 1.80 2015 8.40 IC50=4nM // 4x7h.pdf (3Z3) +4z3v 1.60 2015 8.40 IC50=4nM // 4z3v.pdf (4L6) +5ccm 2.30 2015 8.40 IC50=4nM // 5ccm.pdf (4ZX) +5cs2 1.65 2015 8.40 IC50=0.004uM // 5cs2.pdf (7-mer) +5d9k 2.55 2015 8.40 IC50=0.004uM // 5d9k.pdf (584) +5em6 2.78 2015 8.40 Ki=0.004uM // 5em6.pdf (5Q3) +1e4h 1.80 2000 8.41 Kd=3.9nM // 1e4h.pdf (PBR) +1g48 1.86 2000 8.41 Kd=3.9nM // 1g48.pdf (F6B) +1i9p 1.92 2001 8.41 Kd=3.9nM // 1i9p.pdf (IOE) +1i9q 1.80 2001 8.41 Kd=3.9nM // 1i9q.pdf (IOF) +1w96 1.80 2005 8.41 Kd=3.9nM // 1w96.pdf (S1A) +2am9 1.64 2006 8.41 IC50=3.9nM // 2am9.pdf (TES) +2w6c 2.69 2009 8.41 IC50=3.9nM // 2w6c.pdf (BM4) +3mvm 2.00 2010 8.41 IC50=3.9nM // 3mvl.pdf (39P) +3oxc 1.16 2010 8.41 Ki=3.9nM // 2nmw.pdf (ROC) +4agd 2.81 2012 8.41 Ki=3.9nM // 4ag8.pdf (B49) +4ngt 2.31 2014 8.41 Ki=3.88nM // 4ngt.pdf (J42) +5ak2 2.19 2015 8.41 IC50=0.0039uM // 5ak2.pdf (85Z) +1bwb 1.80 1998 8.42 Ki=3.8nM // 1bwb.pdf (146) +1htg 2.00 1994 8.42 IC50=3.8nM // 1htg.pdf (G37) +1i9o 1.86 2001 8.42 Kd=3.8nM // 1i9o.pdf (IOC) +2g5p 2.40 2006 8.42 Ki=3.8nM // 2g5p.pdf (ADF) +2isc 2.70 2007 8.42 Kd=3.8nM // 2i4t.pdf (223) +4ezj 2.67 2013 8.42 IC50=3.8nM // 4ezj.pdf (0SC) +4hbp 2.91 2013 8.42 IC50=3.8nM // 4hbp.pdf (17J) +4ksy 1.88 2013 8.42 Kd=3.79nM // 4ksy.pdf (1SY) +4wa9 2.20 2015 8.42 Ki=3800pM // 4twp.pdf (AXI) +5c4s 2.23 2015 8.42 IC50=3.8nM // 4ypq.pdf (4Y5) +1jje 1.80 2001 8.43 IC50=3.7nM // 1jje.pdf (BYS) +2c8w 1.96 2006 8.43 IC50=3.7nM // 2c8w.pdf (C7M) +2xbv 1.66 2010 8.43 Kd=3.7nM // 2xbv.pdf (XBV) +2za5 2.30 2008 8.43 Ki=3.7nM // 2za5.pdf (2FF) +3nhi 1.43 2010 8.43 Kd=3.7nM // 3nhi.pdf (EAH) +3qlb 3.26 2011 8.43 Kd=3.7nM // 3qlb.pdf (EFE) +3tam 2.51 2011 8.43 Ki=3.7nM // 3tam.pdf (M06) +3u7s 2.05 2012 8.43 Ki=3.7nM // 3ggt.pdf (017) +4cqe 2.30 2014 8.43 IC50=3.7nM // 4cqe.pdf (CQE) +4g3g 2.50 2012 8.43 Ki=3.7nM // 4g3e.pdf (0WA) +4y8x 1.90 2015 8.43 Ki=3.7nM // 4y8x.pdf (4GR) +4zk5 2.89 2015 8.43 IC50=3.7nM // 4zk5.pdf (4P4) +1bmn 2.80 1996 8.44 Ki=3.6nM // 1bmn.pdf (BM9) +1ynd 1.60 2005 8.44 IC50=3.6nM // 1ynd.pdf (SFA) +2rf2 2.40 2008 8.44 IC50=3.6nM // 2rf2.pdf (MRX) +2vc9 2.36 2008 8.44 Kd=3.6nM // 2vc9.pdf (NOK) +2xyf 1.80 2011 8.44 Ki=3.6nM // 2xyf.pdf (G40) +3uhm 1.26 2012 8.44 IC50=3.6nM // 3uhm.pdf (RFN) +3w1f 2.70 2013 8.44 IC50=3.67nM // 3w1f.pdf (1O5) +4bbe 1.90 2012 8.44 IC50=3.6nM // 4bbe.pdf (3O4) +4zae 1.86 2015 8.44 Ki=3.6nM // 4zae.pdf (4M1) +1jq9 1.80 2002 8.45 Kd=3.57nM // 1jq9.pdf (5-mer) +1a3e 1.85 1998 8.46 Kd=3.5nM // 1a3e.pdf (16-mer) +1bgo 2.30 1999 8.46 Ki=3.5nM // 1bgo.pdf (I10) +1iht 2.10 1994 8.46 Ki=3.5nM // 1iht.pdf (14-mer) +1ld8 1.80 2002 8.46 IC50=3.5nM // 1ld8.pdf (U49) +1u3q 2.40 2005 8.46 IC50=3.5nM // 1u3q.pdf (272) +1u9w 2.30 2005 8.46 IC50=3.5nM // 1u9w.pdf (IHI) +2mip 2.20 1993 8.46 IC50<=3.5nM // 2mip.pdf (7-mer) +2oh4 2.05 2007 8.46 IC50=3.5nM // 2oh4.pdf (GIG) +3bx5 2.40 2008 8.46 IC50=3.5nM // 3bx5.pdf (304) +3kdd 1.80 2010 8.46 Kd=3.45nM // 3kdb.pdf (JZQ) +3kl6 1.45 2009 8.46 IC50=3.5nM // 3kl6.pdf (443) +3nam 3.10 2010 8.46 Kd=3.5nM // 3nal.pdf (OTK) +3q2g 2.30 2011 8.46 IC50=3.5nM // 3q2g.pdf (QGF) +4css 1.07 2015 8.46 Kd=3.5nM // 4css.pdf (CWX) +4he9 1.06 2013 8.46 Ki=3.5nM // 4hdb.pdf (G52) +4lge 1.55 2013 8.46 IC50=3.5nM // 4lge.pdf (1Y0) +4u01 2.80 2015 8.46 IC50=0.0035uM // 4u01.pdf (39W) +1qkn 2.25 2000 8.47 IC50=3.4nM // 1qkn.pdf (RAL) +2ds1 2.00 2007 8.47 IC50=3.4nM // 2ds1.pdf (1CD) +2oag 2.30 2007 8.47 Ki=3.4nM // 2oae.pdf (DLI) +2qo8 1.40 2008 8.47 Ki=3.4nM // 2qo8.pdf (3CC) +2wei 1.65 2009 8.47 IC50=3.4nM // 2wei.pdf (VGG) +3b28 1.35 2011 8.47 Kd=0.0034uM // 3b24.pdf (B2X) +3bhb 2.20 2008 8.47 IC50=3.4nM // 3bgm.pdf (10-mer) +3zln 2.29 2013 8.47 Kd=3.4nM // 3zk6.pdf (H0Y) +1i9l 1.93 2001 8.48 Kd=3.3nM // 1i9l.pdf (INV) +1i9m 1.84 2001 8.48 Kd=3.3nM // 1i9m.pdf (INW) +1w5y 1.90 2004 8.48 Ki=3.3nM // 1w5y.pdf (BE6) +2hs1 0.84 2006 8.48 Ki=3.3nM // 2hs1.pdf (017) +2p3b 2.10 2007 8.48 Ki=3.3nM // 2p3a.pdf (3TL) +2r5p 2.30 2007 8.48 Ki=3.3nM // 2r5p.pdf (IDV) +2uxz 1.75 2008 8.48 Ki=3.3nM // 2uxz.pdf (HI1) +2yix 2.30 2011 8.48 Kd=3.3nM // 2yis.pdf (YIX) +3b1m 1.60 2011 8.48 Ki=3.3nM // 3b1m.pdf (KRC) +3eqs 1.65 2009 8.48 Kd=3.3nM // 3eqs.pdf (12-mer) +3n3j 1.50 2011 8.48 Ki=3.3nM // 3mzc.pdf (WWV) +3wqh 2.85 2015 8.48 IC50=3.3nM // 3wqh.pdf (SKK) +4jpa 2.00 2014 8.48 IC50=3.3nM // 4jp4.pdf (AZ6) +4nvq 2.03 2014 8.48 IC50=3.3nM // 4nvq.pdf (2OD) +4o0v 2.80 2014 8.48 Ki=3.3nM // 4o0r.pdf (2OL) +5ap2 2.80 2015 8.48 IC50=3.3nM // 5ap0.pdf (PWU) +1akt 1.80 1998 8.49 Kd=3.2nM // 1akt.pdf (FMN ox) +1ec0 1.79 2002 8.49 Ki=3.2nM // 1ec0.pdf (BED) +2g5u 1.80 2006 8.49 Kd=3.2nM // 2g5u.pdf (NEW) +2ieo 1.53 2006 8.49 Ki=3.2nM // 2ieo.pdf (017) +2ihq 2.00 2006 8.49 Ki=3.2nM // 2ihq.pdf (LG7) +2oqi 2.80 2007 8.49 Ki=3.2nM // 2oqi.pdf (GGO) +3gfe 2.10 2009 8.49 IC50=3.2nM // 3gfe.pdf (P37) +3pp1 2.70 2011 8.49 IC50=3.2nM // 3pp1.pdf (IZG) +3s45 1.51 2012 8.49 Ki=3.24nM // 3s43.pdf (478) +3wyy 3.05 2015 8.49 IC50=3.2nM // 3wyx.pdf (O17) +4a22 1.90 2011 8.49 IC50=3.2nM // 4a22.pdf (TD4) +4ehe 3.30 2013 8.49 IC50=3.2nM // 4ehe.pdf (RI8) +4hdf 1.29 2013 8.49 Ki=3.2nM // 4hdb.pdf (G52) +4m2r 1.99 2013 8.49 Ki=3.2nM // 4m2r.pdf (BZ1) +4mwu 1.80 2013 8.49 IC50=3.24nM // 4mwq.pdf (LNV) +7upj 2.00 1997 8.49 Ki=3.2nM // 7upj.pdf (INU) +3d3p 1.75 2009 8.50 IC50=3.16nM // 3d3p.pdf (20A) +3qd0 1.99 2011 8.50 IC50=3.16nM // 3qcq.pdf (3Q4) +1cr6 2.80 1999 8.51 Ki=3.1nM // 1cr6.pdf (CPU) +1d8m 2.44 2000 8.51 IC50=3.1nM // 1d8m.pdf (BBH) +1g05 2.45 2001 8.51 IC50=3.1nM // 1g05.pdf (BBH) +1qpl 2.90 1999 8.51 IC50=3.1nM // 1qpl.pdf (587) +2rg5 2.40 2008 8.51 IC50=3.1nM // 2rg5.pdf (279) +2vh0 1.70 2008 8.51 Ki=3.1nM // 2vh0.pdf (GSI) +3i25 2.10 2010 8.51 Ki=3.1nM // 3i25.pdf (MV7) +3tia 1.80 2011 8.51 IC50=3.12nM // 3ti3.pdf (LNV) +3u8j 2.35 2011 8.51 Ki=3.1nM // 3u8j.pdf (09O) +3uol 2.40 2012 8.51 IC50=3.1nM // 3unj.pdf (0C7) +3zpt 1.54 2013 8.51 Ki=3.1nM // 3zps.pdf (M8Y) +4nk9 2.57 2013 8.51 Kd=3.1nM // 4nk9.pdf (2K5) +1b6p 2.00 2000 8.52 Ki=3nM // 1b6p.pdf (PI7) +1d7x 2.00 2000 8.52 IC50=3nM // 1d7x.pdf (SPC) +1fcy 1.30 2000 8.52 Kd=3nM // 1fcy.pdf (564) +1hbj 2.50 2001 8.52 IC50=3.0nM // 1hbj.pdf (FBQ) +1i5r 1.60 2003 8.52 Ki=3.0nM // 1i5r.pdf (HYC) +1jij 3.20 2001 8.52 IC50=3nM // 1jij.pdf (629) +1jk7 1.90 2001 8.52 IC50=3nM // 1jk7.pdf (OKA) +1nfx 2.15 2003 8.52 Ki=3.0nM // 1nfx.pdf (RDR) +1o44 1.70 2004 8.52 IC50=3nM // 1o44.pdf (852) +1oit 1.60 2003 8.52 IC50<0.003uM // 1oit.pdf (HDT) +1q6p 2.30 2003 8.52 IC50=3nM // 1q6p.pdf (213) +1r78 2.00 2004 8.52 IC50=3nM // 1r78.pdf (FMD) +1rhu 2.51 2004 8.52 IC50=3.00nM // 1rhu.pdf (3CY) +1rp7 2.09 2004 8.52 Ki=0.003uM // 1rp7.pdf (TZD) +1sps 2.70 1994 8.52 Kd=3nM // 1sps.pdf (11-mer) +1ta2 2.30 2004 8.52 Ki=3nM // 1ta2.pdf (176) +1urw 1.60 2004 8.52 IC50<0.003uM // 1urw.pdf (I1P) +1w14 2.20 2008 8.52 Ki=3nM // 1w0z.pdf (SH1) +1xkk 2.40 2004 8.52 Ki=3nM // 1xkk.pdf (FMM) +2b1p 1.90 2006 8.52 IC50=3nM // 2b1p.pdf (AIZ) +2boh 2.20 2006 8.52 Ki=3nM // 2boh.pdf (IIA) +2bqw 2.95 2006 8.52 Ki=3nM // 2bqw.pdf (IIE) +2bxt 1.83 2006 8.52 Ki=3nM // 2bxt.pdf (C2D) +2fs9 2.30 2006 8.52 Ki=3nM // 2fs9.pdf (C4A) +2fvd 1.85 2006 8.52 Ki=3nM // 2fvd.pdf (LIA) +2gbi 3.30 2006 8.52 Ki=3nM // 2gbi.pdf (XIH) +2hfp 2.00 2006 8.52 IC50=3nM // 2hfp.pdf (NSI) +2oc2 2.25 2007 8.52 Ki=3nM // 2oc2.pdf (RX3) +2ow3 2.80 2008 8.52 IC50=3nM // 2ow3.pdf (BIM) +2q64 2.50 2008 8.52 Kd=3.0nM // 2pym.pdf (1UN) +2qmf 1.75 2008 8.52 IC50=3nM // 2qk5.pdf (CS9) +2qu6 2.10 2007 8.52 Ki=3nM // 2qu5.pdf (857) +2v11 3.10 2007 8.52 IC50=3nM // 2v0z.pdf (C80) +2vaq 3.01 2008 8.52 IC50=3nM // 2vaq.pdf (VAW) +2vf6 2.10 2007 8.52 IC50=3nM // 2vf6.pdf (M0N) +2vnm 1.79 2008 8.52 IC50=3nM // 2vnm.pdf (CM8) +2vtp 2.15 2008 8.52 IC50=3nM // 2vta.pdf (LZ9) +2vvc 1.95 2009 8.52 Ki=3nM // 2vvc.pdf (LZF) +2vw5 1.90 2008 8.52 Kd=3nM // 2vw5.pdf (BC6) +2w1g 2.71 2009 8.52 IC50=3nM // 2w1c.pdf (L0G) +2wn9 1.75 2009 8.52 Kd=3.0nM // 2wn9.pdf (ZY5) +2wxp 2.30 2010 8.52 IC50=3nM // 2wxf.pdf (GD9) +2xa4 2.04 2010 8.52 IC50=3nM // 2xa4.pdf (AZ5) +2xbj 2.30 2011 8.52 IC50=0.003uM // 2xbj.pdf (XBJ) +2xfk 1.80 2010 8.52 IC50=3nM // 2xfi.pdf (AA9) +3cic 1.75 2008 8.52 IC50=3nM // 3cib.pdf (316) +3dcv 2.70 2008 8.52 IC50=3nM // 3dcv.pdf (55E) +3dya 2.30 2008 8.52 IC50=3nM // 3dya.pdf (PZL) +3h5u 1.95 2009 8.52 IC50=3nM // 3h5s.pdf (H5U) +3hvh 1.30 2009 8.52 Ki=3nM // 3hvh.pdf (542) +3hvk 1.30 2009 8.52 Ki=3nM // 3hvk.pdf (719) +3i0r 2.98 2009 8.52 IC50=3nM // 3i0r.pdf (RT3) +3ia6 2.31 2009 8.52 IC50=3nM // 3ia6.pdf (UNT) +3jzo 1.80 2009 8.52 Kd=3nM // 3jzo.pdf (12-mer) +3k84 2.25 2009 8.52 Ki=0.003uM // 3k84.pdf (K84) +3lpi 2.05 2010 8.52 Ki=3nM // 3lnk.pdf (Z74) +3m2w 2.41 2010 8.52 IC50<3nM // 3m2w.pdf (L8I) +3ml5 2.05 2011 8.52 Ki=3.0nM // 3ml5.pdf (AZM) +3n23 4.60 2011 8.52 Kd=3nM // 3n23.pdf (OBN) +3ns9 1.78 2010 8.52 IC50=3nM // 3ns9.pdf (NS9) +3ocg 2.21 2010 8.52 IC50=3nM // 3ocg.pdf (OCG) +3pa4 1.59 2010 8.52 IC50=3nM // 3pa3.pdf (C72) +3psb 3.40 2011 8.52 IC50=3nM // 3psb.pdf (SM6) +3psd 3.60 2011 8.52 IC50=3nM // 3psd.pdf (SM7) +3sfc 2.10 2011 8.52 IC50=3nM // 3sfc.pdf (S53) +3spk 1.24 2011 8.52 IC50=3.02nM // 3so9.pdf (TPV) +3suu 1.60 2012 8.52 Ki=3nM // 3sur.pdf (OGN) +3sx4 2.60 2011 8.52 Ki=3nM // 3sww.pdf (KXA) +3t3v 2.04 2012 8.52 Ki=3nM // 3sx9.pdf (BK4) +3tct 1.30 2012 8.52 Kd=3nM // 3tct.pdf (3MI) +3ttm 2.00 2012 8.52 Kd=3.0nM // 3ttm.pdf (PUT) +3u4u 2.20 2012 8.52 IC50<3nM // 3u4u.pdf (LNH) +3umw 2.08 2012 8.52 IC50=3nM // 3umw.pdf (596) +3zxh 1.30 2011 8.52 IC50=3.0nM // 3zxh.pdf (E41) +4bae 2.35 2013 8.52 IC50=3nM // 4bae.pdf (RWX) +4bcb 1.70 2013 8.52 IC50=3.0nM // 4bcb.pdf (4I4) +4c4j 2.50 2013 8.52 IC50=3nM // 4c4e.pdf (X21) +4dtk 1.86 2012 8.52 IC50<0.003uM // 4dtk.pdf (7LI) +4e1z 2.50 2012 8.52 IC50<3nM // 4e1z.pdf (0MX) +4e3l 1.43 2012 8.52 Ki=3.0nM // 4e3i.pdf (0NB) +4foc 1.70 2012 8.52 IC50=3nM // 4fob.pdf (0UU) +4gjd 2.65 2013 8.52 IC50=0.003uM // 4gj8.pdf (0N0) +4gv1 1.49 2013 8.52 IC50=3nM // 4gv1.pdf (0XZ) +4h1e 1.90 2012 8.52 Ki=3nM // 4h1e.pdf (10J) +4h3i 1.96 2012 8.52 Ki=3nM // 4h1e.pdf (10V) +4h4m 2.85 2012 8.52 IC50=3.0nM // 4h4m.pdf (494) +4hyi 1.40 2013 8.52 IC50=3nM // 4hyh.pdf (1AO) +4izy 2.30 2013 8.52 IC50=3nM // 4izy.pdf (1J2) +4j52 2.30 2013 8.52 IC50=3nM // 4j52.pdf (1J3) +4jnc 1.96 2013 8.52 IC50=3nM // 4jnc.pdf (1LF) +4jnm 2.20 2013 8.52 IC50=3nM // 4jnm.pdf (1LJ) +4l6s 2.20 2013 8.52 IC50=3nM // 4l6s.pdf (1WQ) +4lgg 2.41 2013 8.52 IC50=3nM // 4lgg.pdf (VGG) +4nh8 1.65 2014 8.52 Ki=3nM // 4nh7.pdf (2LC) +4o6w 1.45 2014 8.52 Kd=3nM // 4o6w.pdf (7-mer) +4o97 2.20 2014 8.52 Ki=3nM // 4o97.pdf (NTX) +4p1u 2.52 2014 8.52 Kd<0.003uM // 4nce.pdf (21G) +4rpv 3.05 2015 8.52 IC50=3nM // 4rpv.pdf (3UR) +4rx5 1.36 2015 8.52 IC50=3nM // 4rx5.pdf (3YO) +4tlr 1.86 2014 8.52 IC50=3nM // 4tlr.pdf (33H) +4uwh 1.93 2014 8.52 IC50=3nM // 4uwf.pdf (JXM) +4wcu 2.35 2014 8.52 IC50=3nM // 4w1o.pdf (3KQ) +4yne 2.02 2015 8.52 IC50=0.003uM // 4ymj.pdf (4EK) +4yzc 2.49 2015 8.52 IC50=3nM // 4yz9.pdf (STU) +4zj6 1.55 2015 8.52 Kd=3.04nM // 4zj4.pdf (10-mer) +4zom 2.27 2015 8.52 IC50=3nM // 4zom.pdf (4Q3) +5am1 2.15 2015 8.52 IC50=0.003uM // 5ai0.pdf (I5T) +5bue 2.40 2015 8.52 IC50=0.003uM // 5bue.pdf (4V8) +3jzc 2.50 2009 8.53 IC50=2.94nM // 3jzb.pdf (4HY) +1r1i 2.60 2004 8.54 Ki=2.9nM // 1r1i.pdf (TI1) +3hc8 1.79 2009 8.54 IC50=2.9nM // 3hc8.pdf (PD4) +3kjd 1.95 2009 8.54 Kd=2.9nM // 3kcz.pdf (78P) +3q96 3.10 2011 8.54 IC50=2.9nM // 3q96.pdf (0NF) +4fcb 2.10 2012 8.54 IC50=2.9nM // 4fcb.pdf (0T7) +4hwo 1.91 2013 8.54 Ki=2.9nM // 4hwo.pdf (409) +4mbl 2.60 2013 8.54 IC50=2.9nM // 4mbi.pdf (26L) +4yay 2.90 2015 8.54 IC50=2.9nM // 4yay.pdf (ZD7) +5e7v 2.40 2015 8.54 IC50=2.9nM // 5e7v.pdf (M7E) +1hos 2.30 1993 8.55 Ki=2.8nM // 1hos.pdf (PHP) +1ibg 2.70 1995 8.55 Ki=2.8nM // 1ibg.pdf (OBN) +1ppl 1.70 1993 8.55 Ki=2.8nM // 1ppl.pdf (5-mer) +2byr 2.45 2005 8.55 Kd=2.8nM // 2byr.pdf (MLK) +2zis 2.60 2009 8.55 IC50=2.8nM // 2zir.pdf (NH8) +3ejp 1.32 2009 8.55 Ki=2.8nM // 3ejp.pdf (HN2) +3g6g 2.31 2009 8.55 IC50=2.8nM // 3g6g.pdf (G6G) +3kfc 2.40 2009 8.55 IC50=2.8nM // 3kfc.pdf (61X) +3rwg 2.10 2012 8.55 IC50=2.8nM // 3rwc.pdf (9-mer) +3t8s 3.77 2011 8.55 Kd=2.82nM // 3t8s.pdf (I3P) +3v51 1.95 2012 8.55 Ki=2.8nM // 3sx9.pdf (I76) +4ynd 2.79 2015 8.55 IC50=2.8nM // 4ynd.pdf (4GQ) +5amd 1.50 2015 8.55 Ki=2.8nM // 5amd.pdf (45I) +3so9 2.87 2011 8.56 IC50=2.76nM // 3so9.pdf (017) +1bgq 2.50 1999 8.57 Kd=2.7nM // 1bgq.pdf (RDC) +1q1g 2.02 2004 8.57 Kd=2.7nM // 1q1g.pdf (MTI) +1yye 2.03 2006 8.57 IC50=2.7nM // 1yye.pdf (196) +2h8h 2.20 2006 8.57 IC50=2.7nM // 2h8h.pdf (H8H) +2i0j 2.90 2006 8.57 Ki=2.68nM // 2i0j.pdf (I0G) +2r5q 2.30 2007 8.57 Ki=2.7nM // 2r5p.pdf (NFV) +2w6t 2.90 2009 8.57 Kd=2.7nM // 2w16.pdf (10-mer) +2w78 3.00 2009 8.57 Kd=2.7nM // 2w16.pdf (7-mer) +2x4z 2.10 2010 8.57 Kd=2.7nM // 2x4z.pdf (X4Z) +2yne 1.72 2014 8.57 Ki=2.7nM // 2ynd.pdf (YNE) +3dkf 1.80 2009 8.57 Ki=2.7nM // 3dkc.pdf (SX8) +3ejq 1.45 2009 8.57 Ki=2.7nM // 3ejp.pdf (HN3) +3ejr 1.27 2009 8.57 Ki=2.7nM // 3ejp.pdf (HN4) +3v7x 1.03 2012 8.57 Ki=2.7nM // 3v7x.pdf (D7A) +3vrt 2.40 2012 8.57 IC50=2.7nM // 3vrt.pdf (YS2) +4hy4 1.25 2013 8.57 IC50=2.7nM // 4hy0.pdf (1BG) +4kmz 2.30 2013 8.57 Kd=2.7nM // 4kmz.pdf (FOL) +4re3 2.55 2015 8.57 Ki=2.7nM // 4re3.pdf (GIM) +4tpk 2.70 2014 8.57 Ki=2.71nM // 4tpk.pdf (3F9) +4uwl 2.80 2014 8.57 Kd=2.7nM // 4uwf.pdf (7A5) +5caq 2.50 2015 8.57 Ki=2.7nM // 5c8k.pdf (4ZJ) +3r5t 1.45 2012 8.58 Kd=2.65nM // 3r5t.pdf (VBN) +1akw 1.75 1998 8.59 Kd=2.6nM // 1akw.pdf (FMN ox) +1hkj 2.60 2004 8.59 IC50=2.6nM // 1hkj.pdf (3-mer) +1m7q 2.40 2002 8.59 IC50=2.6nM // 1m7q.pdf (DQO) +2fky 2.30 2006 8.59 IC50=2.6nM // 2fky.pdf (N2T) +2gu8 2.20 2007 8.59 IC50=2.6nM // 2gu8.pdf (796) +2iit 2.35 2006 8.59 IC50=2.6nM // 2iit.pdf (872) +2itz 2.72 2007 8.59 Kd=2.6nM // 2itn.pdf (IRE) +2wky 2.20 2009 8.59 Ki=2.57nM // 2wky.pdf (IBC) +3ibi 1.93 2009 8.59 Ki=2.6nM // 3ibi.pdf (BOW) +4ezl 2.94 2013 8.59 IC50=2.6nM // 4ezj.pdf (0SE) +4mx9 3.10 2013 8.59 IC50=2.6nM // 4mx9.pdf (2E8) +4tpp 2.65 2014 8.59 IC50=2.6nM // 4tpm.pdf (35D) +1bwa 1.90 1998 8.60 Ki=2.5nM // 1bwa.pdf (XV6) +1ikw 3.00 2001 8.60 IC50=2.5nM // 1ikw.pdf (EFZ) +1yy4 2.70 2006 8.60 IC50=2.52nM // 1yy4.pdf (4NA) +2r5b 2.00 2007 8.60 Kd=2.5nM // 2r3c.pdf (17-mer) +3b66 1.65 2008 8.60 Ki=2.5nM // 3b5r.pdf (B66) +3bqn 1.80 2008 8.60 IC50=2.5nM // 3bqn.pdf (BQN) +3fhe 2.16 2010 8.60 IC50=2.5nM // 3fh5.pdf (28P) +3k5g 2.00 2010 8.60 IC50=2.5nM // 3k5d.pdf (BJC) +3m6f 1.85 2010 8.60 IC50=2.5nM // 3m6f.pdf (BJZ) +3oe0 2.90 2010 8.60 Ki=2.5nM // 3odu.pdf (16-mer) +3s43 1.26 2012 8.60 Ki=2.53nM // 3s43.pdf (478) +3sxf 2.04 2012 8.60 Ki=2.5nM // 3sx9.pdf (BK5) +3t3u 2.10 2012 8.60 Ki=2.5nM // 3sx9.pdf (BK6) +4efs 1.63 2012 8.60 Ki=2.5nM // 3ts4.pdf (E37) +4f65 2.26 2012 8.60 IC50=2.5nM // 4f63.pdf (0S9) +4gj2 2.40 2013 8.60 Ki=2.5nM // 4gii.pdf (0XH) +4jg8 3.10 2013 8.60 IC50<2.5nM // 4jg6.pdf (1LE) +4ke1 1.91 2013 8.60 IC50=2.5nM // 4k8s.pdf (1R6) +4qf7 1.48 2014 8.60 Kd=2.5nM // 4qem.pdf (C0R) +4qjp 1.62 2015 8.60 Kd=2.5nM // 4qiy.pdf (V1F) +4qlt 2.80 2014 8.60 IC50=2.5nM // 4qlq.pdf (39V) +5cf5 2.45 2015 8.60 IC50=2.5nM // 5cf4.pdf (50W) +4b00 1.83 2012 8.61 IC50=2.44nM // 4azy.pdf (I6X) +4ban 1.87 2013 8.61 Ki=2.43nM // 4bah.pdf (M6S) +1a61 2.20 1998 8.62 Ki=2.4nM // 1a61.pdf (3-mer) +1azl 1.80 1998 8.62 Kd=2.4nM // 1azl.pdf (FMN ox) +2bbb 1.70 2005 8.62 IC50=2.4nM // 2bbb.pdf (HH1) +2cej 2.50 2007 8.62 Ki=2.4nM // 2cej.pdf (1AH) +2h42 2.30 2006 8.62 IC50=2.4nM // 2h42.pdf (VIA) +3dt1 2.80 2008 8.62 IC50=2.4nM // 3ds6.pdf (P40) +3qqu 2.90 2011 8.62 IC50=2.4nM // 3qqu.pdf (01P) +3ryz 1.37 2011 8.62 Kd=2.4nM // 3ryj.pdf (RYZ) +4bf1 1.35 2014 8.62 Ki=2.4nM // 4bf1.pdf (9FK) +4dru 2.10 2012 8.62 Kd=2.4nM // 4dru.pdf (0LN) +4fcf 1.09 2012 8.62 Ki=2.4nM // 4fcf.pdf (MA4) +4hf4 2.00 2012 8.62 Ki=2.4nM // 4heu.pdf (15H) +4jx9 1.40 2013 8.62 Kd=2.4nM // 4jwk.pdf (URI) +4nrl 2.72 2014 8.62 Kd=2.4nM // 4nrj.pdf (SIA) +4tpm 2.77 2014 8.62 IC50=2.4nM // 4tpm.pdf (35E) +4zim 2.65 2015 8.62 IC50=2.4nM // 4zim.pdf (4OK) +5egm 1.84 2015 8.62 Ki=2.4nM // 5egm.pdf (5NY) +3f17 1.10 2008 8.63 Kd=2.36nM // 3f15.pdf (HS4) +4ee0 1.75 2012 8.63 IC50=2.34nM // 4ec0.pdf (0O4) +1g45 1.83 2000 8.64 Kd=2.3nM // 1g45.pdf (FSB) +1mue 2.00 2004 8.64 Ki=2.3nM // 1mue.pdf (CDD) +1r1j 2.35 2004 8.64 Ki=2.3nM // 1r1j.pdf (OIR) +1t31 1.90 2005 8.64 Ki=2.3nM // 1t31.pdf (OHH) +2qry 2.25 2008 8.64 Kd=2.3nM // 2qry.pdf (TPS) +2qt9 2.10 2007 8.64 IC50=2.3nM // 2qt9.pdf (524) +3f88 2.60 2009 8.64 IC50=2.3nM // 3f7z.pdf (3HT) +3hkw 1.55 2010 8.64 Kd=2.3nM // 3hkw.pdf (IX6) +3s71 1.25 2011 8.64 Kd=2.3nM // 3s71.pdf (EVD) +3wig 2.70 2014 8.64 Kd=2.30nM // 3wig.pdf (CHU) +3zev 3.00 2014 8.64 Kd=2.3nM // 3zev.pdf (8-mer) +4g9c 3.50 2012 8.64 IC50=2.3nM // 4g9c.pdf (0WP) +4pft 1.75 2014 8.64 Kd=2.3nM // 4pft.pdf (MAB) +4qd6 2.45 2015 8.64 Ki=2.3nM // 4qd6.pdf (30T) +4x6x 1.80 2015 8.64 IC50=2.3nM // 4x6x.pdf (S74) +4ydn 1.35 2015 8.64 Kd=2.3nM // 4ydm.pdf (2WN) +4zyf 1.80 2015 8.64 Kd=2.3nM // 4zyf.pdf (4T4) +5e8f 2.10 2015 8.64 Kd=2.3nM // 5e8f.pdf (5-mer) +6std 1.80 1999 8.64 Ki=2.3nM // 6std.pdf (MS2) +2oax 2.29 2007 8.65 Ki=2.232nM // 2oax.pdf (SNL) +4kp0 2.80 2013 8.65 Ki=2.24nM // 4kp0.pdf (KPK) +1i9n 1.86 2001 8.66 Kd=2.2nM // 1i9n.pdf (IOA) +1n9a 3.20 2003 8.66 IC50=2.2nM // 1n9a.pdf (FTI) +2i47 1.90 2006 8.66 IC50=2.2nM // 2i47.pdf (KGY) +2pja 1.70 2008 8.66 IC50=2.2nM // 2piy.pdf (33Z) +2rg6 1.72 2008 8.66 IC50=2.2nM // 2rg5.pdf (287) +2x39 1.93 2010 8.66 IC50=2.2nM // 2x39.pdf (X39) +3cjo 2.28 2008 8.66 IC50=2.2nM // 3cjo.pdf (K30) +3d1x 1.05 2008 8.66 Ki=2.2nM // 3cyw.pdf (ROC) +3kqc 2.20 2010 8.66 Ki=2.2nM // 3ffg.pdf (LGK) +3nox 2.34 2010 8.66 Ki=2.2nM // 3nox.pdf (6A5) +3s68 1.85 2012 8.66 IC50=2.2nM // 3s68.pdf (TCW) +3t19 2.60 2011 8.66 Ki=2.2nM // 3t19.pdf (5MA) +3u8k 2.47 2011 8.66 Ki=2.2nM // 3u8j.pdf (09P) +3vnt 1.64 2012 8.66 IC50=2.2nM // 3vnt.pdf (0JA) +4bbf 2.00 2012 8.66 IC50=2.2nM // 4bbe.pdf (O19) +4p0n 2.08 2014 8.66 IC50=2.2nM // 4p0n.pdf (1IR/1IS) +3u1y 2.00 2012 8.67 IC50<2.13nM // 3u1y.pdf (03I) +2nw4 3.00 2006 8.68 Ki=2.11nM // 2nw4.pdf (8NH) +2qd6 1.28 2008 8.68 Ki=2.1nM // 2qci.pdf (065) +3c6t 2.70 2008 8.68 IC50=2.11nM // 3c6t.pdf (M14) +3iw4 2.80 2009 8.68 IC50=2.1nM // 3iw4.pdf (LW4) +3jsi 2.72 2009 8.68 IC50=2.1nM // 3jsi.pdf (WTC) +3m8p 2.67 2010 8.68 IC50=2.1nM // 3m8p.pdf (65B) +3p76 1.93 2011 8.68 IC50=2.1nM // 3p76.pdf (P76) +3s3r 2.64 2011 8.68 IC50=2.09nM // 3qsd.pdf (0IW) +4jmh 2.41 2014 8.68 Kd=2.1nM // 4jmg.pdf (13-mer) +4lgu 2.00 2013 8.68 IC50=2.1nM // 4lge.pdf (1YH) +2q55 1.90 2007 8.69 Ki=2.04nM // 2q54.pdf (MU0) +1bcd 1.90 1993 8.70 Ki=2nM // 1bcd.pdf (FMS) +1bji 2.00 1998 8.70 IC50=2nM // 1bji.pdf (G21) +1dmt 2.10 2000 8.70 IC50=2nM // 1dmt.pdf (RDF) +1f9e 2.90 2001 8.70 Ki=2nM // 1f9e.pdf (5-mer) +1g4j 1.84 2000 8.70 Kd=2.0nM // 1g4j.pdf (FFB) +1haa NMR 2001 8.70 IC50=2nM // 1haa.pdf (13-mer) +1hfs 1.70 1998 8.70 Ki=2nM // 1hfs.pdf (L04) +1ida 1.70 1995 8.70 IC50<=2.0nM // 1ida.pdf (5-mer) +1jgl 2.15 2001 8.70 Kd=2nM // 1jgl.pdf (EST) +1jiz 2.60 2002 8.70 IC50=2.0nM // 1jiz.pdf (CGS) +1jyq 2.00 2002 8.70 Kd=2nM // 1jyq.pdf (4-mer) +1lnm 1.90 2003 8.70 Kd=2.0nM // 1lnm.pdf (DTX) +1npa 2.00 2004 8.70 IC50=2.0nM // 1npa.pdf (3NH) +1npw 2.00 2003 8.70 IC50=2.0nM // 1npw.pdf (LGZ) +1ohr 2.10 1998 8.70 Ki=2nM // 1ohr.pdf (1UN) +1pxo 1.96 2004 8.70 Ki=2.0nM // 1pxo.pdf (CK7) +1rne 2.40 1993 8.70 IC50=2nM // 1rne.pdf (C60) +1svg 2.02 2005 8.70 IC50=2nM // 1svg.pdf (I04) +1t7j 2.20 2005 8.70 Kd=2.0nM // 1t7j.pdf (478) +1w13 2.00 2008 8.70 Ki=2nM // 1w0z.pdf (SM1) +1xap 2.10 2004 8.70 Kd=2nM // 1xap.pdf (TTB) +1y0x 3.10 2004 8.70 Kd=2nM // 1y0x.pdf (T44) +2b7d 2.24 2006 8.70 Ki=2nM // 2b7d.pdf (C1B) +2be2 2.43 2005 8.70 IC50=2nM // 2be2.pdf (R22) +2bpm 2.40 2005 8.70 IC50=2nM // 2bpm.pdf (529) +2bvx 3.20 2006 8.70 Ki=2nM // 2bvx.pdf (5CB) +2dbl 2.90 1994 8.70 IC50=2nM // 2dbl.pdf (S5H) +2f8g 1.22 2006 8.70 Ki=2.0nM // 2f8g.pdf (017) +2fl2 2.50 2006 8.70 IC50=2.0nM // 2fl2.pdf (N4T) +2fmb 1.80 1999 8.70 Ki=2nM // 2fmb.pdf (LP2) +2fr3 1.48 2006 8.70 Kd=2.0nM // 2fr3.pdf (REA) +2h4n 1.90 1997 8.70 Kd=2nM // 2h4n.pdf (AZM) +2hm1 2.20 2007 8.70 IC50=2nM // 2hm1.pdf (LIQ) +2i0e 2.60 2006 8.70 Ki=2nM // 2i0e.pdf (PDS) +2i3z 2.90 2006 8.70 Ki=2nM // 2i3z.pdf (LIR) +2jh0 1.70 2007 8.70 Ki=2nM // 2jh0.pdf (701) +2k31 NMR 2008 8.70 IC50=2.0nM // 2k31.pdf (35G) +2nnq 1.80 2007 8.70 Ki=2nM // 2nnq.pdf (T4B) +2nwl 2.96 2007 8.70 Kd=2nM // 2nwl.pdf (ASP) +2oaz 1.90 2007 8.70 Ki=2nM // 2oaz.pdf (I96) +2ojj 2.40 2007 8.70 Ki=2nM // 2ojg.pdf (82A) +2ovx 2.00 2007 8.70 IC50=2nM // 2ovx.pdf (4MR) +2pcp 2.20 1999 8.70 Kd=2nM // 2pcp.pdf (1PC) +2q2z 3.00 2007 8.70 IC50=2.0nM // 2q2y.pdf (MKK) +2q7u 3.00 2008 8.70 Ki=2.0nM // 2q7t.pdf (PNP) +2uwo 1.75 2007 8.70 Ki=2nM // 2uwo.pdf (701) +2vj8 1.80 2008 8.70 Ki=2nM // 2vj8.pdf (HA2) +2vnn 1.87 2008 8.70 IC50=2nM // 2vnm.pdf (CM7) +2w0d 2.00 2009 8.70 IC50=2.0nM // 2w0d.pdf (CGS) +2w17 2.15 2008 8.70 IC50=2nM // 2w17.pdf (I19) +2wf1 1.60 2009 8.70 IC50=2nM // 2wf1.pdf (ZY1) +2wgj 2.00 2009 8.70 Ki=0.002uM // 2wgj.pdf (VGH) +2wxv 2.60 2010 8.70 IC50=2nM // 2wxv.pdf (WXV) +2wyg 1.88 2010 8.70 Ki=2nM // 2wyg.pdf (461) +2x2i 2.60 2011 8.70 Ki=2nM // 2x2i.pdf (QPS) +2xvd 1.70 2011 8.70 IC50=0.002uM // 2xvd.pdf (AS6) +2y5f 1.29 2011 8.70 Ki=2nM // 2y5f.pdf (XWG) +2y7z 1.84 2011 8.70 Ki=2nM // 2y7z.pdf (C0Z) +2y81 1.70 2011 8.70 Ki=2nM // 2y7z.pdf (931) +2yac 2.20 2011 8.70 IC50=0.002uM // 2yac.pdf (937) +2yak 2.20 2011 8.70 IC50=2nM // 2yak.pdf (OSV) +3be2 1.75 2008 8.70 IC50=2nM // 3b8q.pdf (RAJ) +3bla 2.60 2008 8.70 Ki=2nM // 3bl7.pdf (DD3) +3brn 2.00 2008 8.70 Kd=2nM // 3brn.pdf (SRO) +3d9z 1.65 2009 8.70 Ki=2.0nM // 3d8w.pdf (D9Z) +3da6 2.00 2009 8.70 IC50=2nM // 3da6.pdf (BZ9) +3eqr 2.00 2008 8.70 Ki=2nM // 3eqp.pdf (T74) +3fdm 2.26 2009 8.70 Ki=2nM // 3fdl.pdf (17-mer) +3ge7 1.50 2009 8.70 Ki=2nM // 3eos.pdf (AFQ) +3hvj 1.79 2009 8.70 Ki=2nM // 3hvj.pdf (705) +3hwn 2.33 2009 8.70 IC50=2nM // 3hwn.pdf (BD3) +3i5z 2.20 2010 8.70 Ki=2nM // 3i4b.pdf (Z48) +3i60 2.50 2010 8.70 Ki=2nM // 3i4b.pdf (E86) +3ik3 1.90 2009 8.70 IC50=2.0nM // 3ik3.pdf (0LI) +3l1s 2.90 2010 8.70 Ki=2nM // 3l1s.pdf (Z92) +3lgp 1.90 2010 8.70 Ki=2nM // 3lgp.pdf (50X) +3lvp 3.00 2010 8.70 IC50=2nM // 3lvp.pdf (PDR) +3oot 2.55 2010 8.70 IC50=2nM // 3oot.pdf (SSR) +3oyp 2.76 2010 8.70 IC50=2nM // 3oyp.pdf (3OY) +3oz1 3.00 2010 8.70 IC50<2nM // 3oz1.pdf (BMB) +3pa5 1.70 2010 8.70 IC50=2nM // 3pa3.pdf (C73) +3ppj 3.70 2011 8.70 IC50<2nM // 3ppj.pdf (FOI) +3qc4 1.80 2011 8.70 IC50=2nM // 3pwy.pdf (MP7) +3qk0 2.85 2011 8.70 Ki=2.0nM // 3qjz.pdf (QK0) +3s73 1.75 2011 8.70 Kd=2nM // 3s71.pdf (EVF) +3thb 2.50 2011 8.70 IC50=2nM // 3thb.pdf (3TA) +3wc5 1.70 2013 8.70 IC50=2.0nM // 3wab.pdf (DDK) +4a7i 2.40 2012 8.70 Ki=0.002uM // 4a7i.pdf (A7I) +4bah 1.94 2013 8.70 Ki=2.01nM // 4bah.pdf (MEL) +4d89 1.65 2012 8.70 IC50=0.002uM // 3veu.pdf (BXD) +4d8c 2.07 2012 8.70 IC50=2nM // 4d8c.pdf (BXD) +4eo6 1.79 2012 8.70 Kd=2nM // 4eo6.pdf (0S2) +4f1s 3.00 2012 8.70 Ki=2.0nM // 4f1s.pdf (F1S) +4hxw 1.69 2013 8.70 Ki=2nM // 4gee.pdf (1A0) +4hy1 1.90 2013 8.70 Ki=2nM // 4gee.pdf (19X) +4i5h 1.90 2013 8.70 Ki<2nM // 4i5h.pdf (G17) +4j53 2.50 2013 8.70 IC50=2nM // 4j52.pdf (1J4) +4jjg 2.50 2013 8.70 Ki=2nM // 4jjf.pdf (IC9) +4jlg 1.90 2013 8.70 IC50=2.0nM // 4jlg.pdf (1L8) +4k6z 2.73 2013 8.70 Ki=2nM // 4k6z.pdf (1Q3) +4lgh 2.84 2013 8.70 IC50=2nM // 4lgg.pdf (0JN) +4lxa 1.95 2013 8.70 IC50=2nM // 4lxa.pdf (1YS) +4n4v 2.00 2013 8.70 IC50=2nM // 4n4v.pdf (2GY) +4nwk 1.62 2014 8.70 IC50=2nM // 4nwk.pdf (2R8) +4o12 2.50 2014 8.70 IC50=0.002uM // 4l4l.pdf (2QG) +4o15 1.80 2014 8.70 IC50=2nM // 4o13.pdf (2P1) +4occ 1.80 2014 8.70 IC50=2.0nM // 4occ.pdf (2TZ) +4ps3 2.90 2014 8.70 Ki=2nM // 4ps3.pdf (2WH) +4q1c 2.00 2014 8.70 Ki=2.0nM // 4q18.pdf (2XM) +4r5a 1.64 2014 8.70 Ki=2nM // 4r59.pdf (3J4) +4rce 2.40 2014 8.70 IC50=2nM // 4rce.pdf (3LN) +4rwj 2.49 2015 8.70 Kd=2nM // 4rwj.pdf (66T) +4unr 1.98 2015 8.70 IC50=0.002uM // 4unn.pdf (QZE) +4x7o 2.65 2015 8.70 IC50=2nM // 4x7h.pdf (3Z6) +4xmo 1.75 2015 8.70 IC50=2nM // 4xmo.pdf (46G) +4yth 2.04 2015 8.70 Ki=0.002uM // 4ytc.pdf (467) +4zg7 1.75 2015 8.70 IC50=0.002uM // 4zg6.pdf (4O0) +4zwx 1.70 2015 8.70 Ki=2nM // 4zwx.pdf (5KZ) +4zwy 1.50 2015 8.70 Ki=2nM // 4zwx.pdf (4SN) +4zwz 1.62 2015 8.70 Ki=2nM // 4zwx.pdf (510) +5bnj 2.64 2015 8.70 Kd=2nM // 5bnj.pdf (4TV) +5c2e 2.10 2015 8.70 Ki=2.0nM // 5c1w.pdf (4Y1) +5dk4 1.90 2015 8.70 Ki=2.0nM // 5dk4.pdf (5BX) +5e2o 2.08 2015 8.70 Ki=2.0nM // 5e2o.pdf (5JM) +5e8r 2.55 2015 8.70 Kd=2nM // 5e8r.pdf (5L6) +5edq 2.80 2015 8.70 Ki=2nM // 5edq.pdf (5N3) +3t9t 1.65 2011 8.71 IC50=1.93nM // 3t9t.pdf (IAQ) +1c12 2.60 1999 8.72 Kd=1.9nM // 1c12.pdf (TRZ) +1eub NMR 2001 8.72 Ki=1.9nM // 1eub.pdf (3-mer) +1hc9 1.80 2001 8.72 IC50=1.9nM // 1hc9.pdf (13-mer) +1hkm 2.55 2004 8.72 IC50=1.9nM // 1hkm.pdf (3-mer) +1o5m 2.30 2003 8.72 IC50=1.9nM // 1o5m.pdf (336) +1x76 2.20 2005 8.72 IC50=1.9nM // 1x76.pdf (697) +2pjc 1.74 2008 8.72 IC50=1.9nM // 2piy.pdf (343) +2wj1 1.84 2009 8.72 Ki=1.9nM // 2wj1.pdf (S99) +3ckz 1.90 2008 8.72 Ki=1.9nM // 3ckz.pdf (ZMR) +3lik 1.80 2010 8.72 Ki=1.92nM // 3lik.pdf (EEG) +3p8o 2.30 2011 8.72 Ki=1.89nM // 3p8n.pdf (L5T) +3pwh 3.30 2011 8.72 Kd=1.9nM // 3pwh.pdf (ZMA) +3ts4 1.59 2012 8.72 Ki=1.9nM // 3ts4.pdf (EEG) +3vf9 2.30 2012 8.72 IC50=1.9nM // 3v5j.pdf (477) +4bkj 1.70 2013 8.72 Kd=1.9nM // 3zos.pdf (STI) +4crc 1.60 2015 8.72 Ki=0.0019uM // 4cr5.pdf (OTM) +4hhy 2.36 2013 8.72 IC50=1.92nM // 4hhy.pdf (15R) +4ish 1.82 2013 8.72 Ki=1.9nM // 4ish.pdf (1GE) +4ivb 1.90 2013 8.72 Ki=1.9nM // 4iva.pdf (1J5) +4q1b 2.15 2015 8.72 Ki=1.9nM // 4q1a.pdf (2Y0) +4tv3 2.85 2014 8.72 Kd=1.9nM // 4tv3.pdf (ML9) +4x6o 2.10 2015 8.72 Ki=1.9nM // 4x6m.pdf (3Y4) +5c42 3.50 2015 8.72 IC50=1.9nM // 5c42.pdf (29T) +5c4u 2.08 2015 8.72 IC50=1.9nM // 4ypq.pdf (4Y7) +1cin 2.10 1994 8.73 Ki=1.88nM // 1cin.pdf (MTS) +1b6k 1.85 2000 8.74 Ki=1.8nM // 1b6k.pdf (PI5) +1bl4 1.90 1998 8.74 IC50=1.8nM // 1bl4.pdf (AP1) +1mjj 2.10 2003 8.74 Kd=1.83nM // 1mjj.pdf (HAL) +1pxh 2.15 2003 8.74 Ki=1.8nM // 1pxh.pdf (SNA) +1sdv 1.40 2004 8.74 Ki=1810pM // 1sdv.pdf (MK1) +2anm 2.40 2006 8.74 IC50=1.8nM // 2anm.pdf (CDO) +2fl5 3.00 2006 8.74 Kd=1.8nM // 2fl5.pdf (RBF) +2opb 2.80 2007 8.74 Ki=1.8nM // 2g70.pdf (F21) +2vkm 2.05 2008 8.74 Ki=1.8nM // 2vkm.pdf (BSD) +2wtv 2.40 2010 8.74 Ki=1.8nM // 2wtv.pdf (ZZL) +3ce3 2.40 2008 8.74 IC50=1.8nM // 3ce3.pdf (1FN) +3eml 2.60 2008 8.74 Kd=1.8nM // 3eml.pdf (ZMA) +3q32 2.50 2011 8.74 IC50=1.8nM // 3q32.pdf (J2I) +3r7r 2.90 2011 8.74 IC50=1.8nM // 3r7q.pdf (FAZ) +3rz1 1.51 2011 8.74 Kd=1.8nM // 3ryj.pdf (RZ1) +3ti3 1.80 2011 8.74 IC50=1.83nM // 3ti3.pdf (LNV) +4ei4 2.22 2012 8.74 Ki=1.8nM // 4ehz.pdf (0Q2) +4gii 2.31 2013 8.74 Ki=1.8nM // 4gii.pdf (0X6) +3wt7 2.40 2014 8.75 IC50=1.79nM // 3wt5.pdf (YA2) +1bnv 2.40 1999 8.77 Kd=1.70nM // 1bnv.pdf (AL7) +1d4l 1.75 2000 8.77 Ki=1.7nM // 1d4l.pdf (PI9) +1lq2 2.70 2003 8.77 Ki=1.7nM // 1lq2.pdf (IDD) +1qft 1.25 2000 8.77 Kd=1.7nM // 1qft.pdf (HSM) +1ros 2.00 2004 8.77 IC50=1.7nM // 1ros.pdf (DEO) +1x38 1.70 2005 8.77 Ki=1.7nM // 1x38.pdf (IDD) +1xpc 1.60 2004 8.77 IC50=1.7nM // 1xpc.pdf (AIT) +1zp8 2.02 2005 8.77 Ki=1.7nM // 1zp8.pdf (AB2) +1zuc 2.00 2005 8.77 IC50=1.7nM // 1zuc.pdf (T98) +2cne 1.80 2006 8.77 IC50=1.7nM // 2cne.pdf (DFJ) +2itt 2.73 2007 8.77 Kd=1.7nM // 2itn.pdf (AEE) +2j7x 2.10 2006 8.77 IC50=1.7nM // 2j7x.pdf (EST) +2uz6 2.40 2007 8.77 Ki=1.7nM // 2uz6.pdf (17-mer) +2wkz 1.70 2009 8.77 Ki=1.7nM // 2wkz.pdf (5AH) +2yis 2.00 2011 8.77 IC50=1.7nM // 2yis.pdf (YIS) +3b5r 1.80 2008 8.77 Ki=1.7nM // 3b5r.pdf (B5R) +3e4a 2.60 2009 8.77 Ki=1.7nM // 3e4a.pdf (QIX) +3qdd 1.79 2012 8.77 Ki=1.7nM // 3qdd.pdf (94M) +3s3q 1.80 2011 8.77 IC50=1.71nM // 3qsd.pdf (C1P) +4d09 2.50 2014 8.77 IC50=1.7nM // 4d08.pdf (788) +4e4l 2.00 2012 8.77 Ki=1.7nM // 4e4l.pdf (0NH) +4ekg 2.80 2012 8.77 Kd=1.7nM // 4ek9.pdf (0QJ) +4frs 1.70 2012 8.77 Ki=1.7nM // 4frs.pdf (0V6) +4kql 2.31 2014 8.77 IC50=0.0017uM // 4knr.pdf (1SG) +4m0f 2.30 2013 8.77 Ki=1.7nM // 4m0f.pdf (1YK) +4rss 1.83 2015 8.77 IC50=1.7nM // 4rss.pdf (4MG) +4yhq 1.30 2015 8.77 Ki=1.7nM // 4ye3.pdf (G10) +4yt7 2.30 2015 8.77 Ki=1.7nM // 4yt6.pdf (4K1) +5abh 1.95 2015 8.77 Ki=1.7nM // 5abe.pdf (YWN) +5ea3 2.75 2015 8.77 Kd=1.7nM // 5ea3.pdf (5NK) +4b7n 2.84 2012 8.78 Ki=1.65nM // 4b7j.pdf (ZMR) +1cj1 3.00 1999 8.80 IC50=1.6nM // 1cj1.pdf (C78) +1csi 1.70 1994 8.80 Ki=1.6nM // 1csi.pdf (CMX) +1f1j 2.35 2001 8.80 Ki=1.6nM // 1f1j.pdf (5-mer) +1fkn 1.90 2000 8.80 Ki=1.6nM // 1fkn.pdf (8-mer) +1g46 1.84 2000 8.80 Kd=1.6nM // 1g46.pdf (F2B) +1ryf 1.75 2004 8.80 Kd=1.6nM // 1ryf.pdf (GDP) +1w5w 1.80 2004 8.80 Ki=1.6nM // 1w5w.pdf (BE4) +2amv 2.30 1998 8.80 Ki=1.6nM // 2amv.pdf (BIN) +2ll7 NMR 2012 8.80 Kd=1.6nM // 2ll6.pdf (17-mer) +2q2y 2.50 2007 8.80 IC50=1.6nM // 2q2y.pdf (MKR) +2q7m 4.25 2007 8.80 IC50=1.6nM // 2q7m.pdf (2CS) +2xn6 1.29 2011 8.80 Kd=1.6nM // 2xn3.pdf (F6Y-T44) +3d1z 1.30 2008 8.80 Ki=1.6nM // 3cyw.pdf (017) +3eyg 1.90 2009 8.80 IC50=1.6nM // 3eyg.pdf (MI1) +3idp 2.70 2009 8.80 IC50=1.6nM // 3idp.pdf (L1E) +3oaf 1.70 2011 8.80 Ki=1.6nM // 3oaf.pdf (OAG) +3rt4 1.70 2011 8.80 Kd=1.6nM // 3o4k.pdf (LP5) +3skc 3.20 2011 8.80 IC50=1.6nM // 3skc.pdf (BR2) +3vyf 2.80 2012 8.80 IC50=1.6nM // 3vyd.pdf (VYF) +4g2w 2.28 2013 8.80 IC50=1.6nM // 4g2w.pdf (NI0) +4ge9 2.43 2012 8.80 Ki=1.6nM // 4ge9.pdf (0L0) +4gk2 2.19 2013 8.80 IC50=1.6nM // 4gk2.pdf (L66) +4ksp 2.93 2013 8.80 Kd=1.6nM // 4ksp.pdf (1SU) +4ngq 2.08 2014 8.80 Ki=1.570nM // 4ngq.pdf (J37) +4z9l 2.10 2015 8.80 IC50=1.6nM // 1pmq.pdf (880) +5cau 2.25 2015 8.80 Ki=1.6nM // 5c8k.pdf (4ZR) +5e2p 2.11 2015 8.80 Ki=1.6nM // 5e2o.pdf (7P0) +1ork 2.40 1999 8.81 Kd=1.56nM // 1ork.pdf (ATC) +1yz3 2.40 2006 8.81 Ki=1.55nM // 1yz3.pdf (SKA) +1cim 2.10 1994 8.82 Ki=1.52nM // 1cim.pdf (PTS) +1czk 1.90 2000 8.82 Kd=1.5nM // 1czk.pdf (FMN ox) +1g54 1.86 2000 8.82 Kd=1.5nM // 1g54.pdf (FFB) +1m0b 2.45 2004 8.82 Ki=1.53nM // 1m0b.pdf (6-mer) +2ckm 2.15 2006 8.82 IC50=1.5nM // 2ckm.pdf (AA7) +2ghg 3.50 2007 8.82 IC50=1.5nM // 2ghg.pdf (A53) +2giu 2.20 2006 8.82 IC50=1.5nM // 2giu.pdf (FBR) +2hvc 2.10 2007 8.82 Ki=1.5nM // 2hvc.pdf (LGD) +2p93 1.90 2007 8.82 Ki=1.5nM // 2p93.pdf (ME1) +2r4f 1.70 2008 8.82 IC50=1.5nM // 2r4f.pdf (RIE) +2r9m 1.97 2007 8.82 IC50=1.5nM // 2r9m.pdf (Y11) +2zcq 2.38 2008 8.82 Ki=1.5nM // 2zcp.pdf (B65) +2zxg 1.55 2009 8.82 Ki=1.5nM // 2zxg.pdf (S23) +3bz3 2.20 2008 8.82 IC50=1.5nM // 3bz3.pdf (YAM) +3fvk 1.50 2010 8.82 Ki=1.5nM // 2zns.pdf (8DX) +3nu4 1.20 2010 8.82 Ki=1.5nM // 3nu3.pdf (478) +3que 2.70 2012 8.82 Kd=1.5nM // 3que.pdf (3FF) +3tlh 2.00 1998 8.82 Ki=1.5nM // 3tlh.pdf (INT) +3zlo 2.60 2013 8.82 IC50=1.5nM // 3zk6.pdf (X8U) +4hrd 2.80 2014 8.82 IC50=1.5nM // 4hnp.pdf (OV1) +4i5c 2.10 2013 8.82 Ki=1.5nM // 4i5c.pdf (C5I) +4jmg 1.40 2014 8.82 Kd=1.5nM // 4jmg.pdf (13-mer) +4ks1 2.20 2013 8.82 Ki=1.5nM // 4ks1.pdf (2H8) +4na8 2.30 2014 8.82 Ki=1.50nM // 4na7.pdf (1T6) +4oys 2.90 2014 8.82 Kd=1.52nM // 4oys.pdf (1TT) +4x6n 2.10 2015 8.82 Ki=1.5nM // 4x6m.pdf (3Y5) +5bvn 2.21 2015 8.82 IC50=0.0015uM // 5bvk.pdf (4VD) +5bvw 1.94 2015 8.82 IC50=0.0015uM // 5bvk.pdf (1N1) +1lhu 1.80 2002 8.83 Kd=1.48nM // 1lhu.pdf (EST) +3mxd 1.95 2010 8.83 Ki=1.47nM // 3mxd.pdf (K53) +4btt 2.59 2013 8.84 IC50=1.43nM // 4bti.pdf (VYR) +1d4i 1.81 2002 8.85 Ki=1.40nM // 1d4i.pdf (BEG) +1u3s 2.50 2005 8.85 IC50=1.4nM // 1u3s.pdf (797) +2avo 1.10 2006 8.85 Ki=1.40nM // 2avo.pdf (MK1) +2obf 2.30 2007 8.85 Ki=1.4nM // 2g70.pdf (F83) +2qlf 2.80 2007 8.85 Ki=1.4nM // 2ql5.pdf (5-mer) +3b67 1.90 2008 8.85 Ki=1.4nM // 3b5r.pdf (B67) +3e93 2.00 2008 8.85 Ki=1.4nM // 3e92.pdf (19B) +3itz 2.25 2010 8.85 IC50=1.4nM // 3itz.pdf (P66) +3nzu 2.60 2010 8.85 IC50=1.4nM // 3nzs.pdf (NZU) +3ppk 3.00 2011 8.85 IC50=1.4nM // 3ppj.pdf (FNI) +3prf 2.90 2011 8.85 IC50=1.4nM // 3ppj.pdf (FP3) +3r2f 2.53 2011 8.85 IC50=1.4nM // 3r2f.pdf (PB0) +3vo3 1.52 2013 8.85 IC50=1.4nM // 3vo3.pdf (0KF) +3vsx 2.80 2012 8.85 IC50=1.4nM // 3vsw.pdf (R32) +3wyl 2.68 2014 8.85 IC50=1.4nM // 3wyl.pdf (3KB) +4gj3 2.50 2013 8.85 Ki=1.4nM // 4gii.pdf (0XP) +4hvd 1.85 2013 8.85 IC50=1.4nM // 4hvd.pdf (933) +4j6i 2.90 2013 8.85 IC50=1.4nM // 4j6i.pdf (1JV) +4mu7 1.79 2013 8.85 IC50=1.4nM // 4mti.pdf (2DY) +5cas 2.10 2015 8.85 Ki=1.4nM // 5c8k.pdf (4ZQ) +2feq 2.44 2006 8.86 IC50=1.39nM // 2feq.pdf (34P) +2xej 1.78 2010 8.87 Ki=1.34nM // 2xef.pdf (OKD) +2ycs 2.35 2011 8.87 IC50=1.36nM // 2xk9.pdf (NXP) +3c6u 2.70 2008 8.87 IC50=1.35nM // 3c6t.pdf (M22) +3tic 1.89 2011 8.87 IC50=1.36nM // 3ti3.pdf (ZMR) +4hzw 1.70 2013 8.88 IC50=1.31nM // 4hzw.pdf (LNV) +1i90 2.00 2001 8.89 IC50=1.28nM // 1i90.pdf (INM) +1lek 2.15 2002 8.89 Kd=1.3nM // 1lek.pdf (8-mer) +1n3i 1.90 2003 8.89 Ki=1.3nM // 1n3i.pdf (DIH) +1nfy 2.10 2003 8.89 Ki=1.3nM // 1nfy.pdf (RTR) +1nt1 2.00 2003 8.89 Ki=1.3nM // 1nt1.pdf (T76) +1xp9 1.80 2004 8.89 IC50=1.3nM // 1xp9.pdf (AIJ) +1ztq 2.00 2006 8.89 IC50=1.3nM // 1ztq.pdf (033) +2h5i 1.69 2006 8.89 Ki=1.3nM // 2h5i.pdf (5-mer) +2idw 1.10 2006 8.89 Ki=1.3nM // 2idw.pdf (017) +2lpr 2.25 1993 8.89 Ki=1.3nM // 2lpr.pdf (4-mer) +2onz 2.80 2007 8.89 Ki=1.3nM // 2g70.pdf (TMJ) +2y7x 1.90 2011 8.89 Ki=1.3nM // 2y7x.pdf (MZA) +3a4o 3.00 2009 8.89 IC50=1.3nM // 3a4o.pdf (STU) +3ekp 2.15 2009 8.89 Kd=1.3nM // 3ekp.pdf (478) +3km4 1.90 2010 8.89 IC50=1.3nM // 3km4.pdf (22X) +3rin 2.20 2012 8.89 IC50=1.3nM // 3rin.pdf (I2O) +3sx9 2.65 2012 8.89 Ki=1.3nM // 3sx9.pdf (BK7) +3u8m 2.70 2011 8.89 Ki=1.3nM // 3u8j.pdf (09R) +3v66 1.80 2012 8.89 IC50=1.3nM // 3v66.pdf (D3A) +3vhc 1.41 2012 8.89 Kd=1.3nM // 3vha.pdf (VHC) +3wke 2.75 2014 8.89 IC50=1.3nM // 3wk4.pdf (AUB) +3zos 1.92 2013 8.89 Kd=1.3nM // 3zos.pdf (0LI) +3zze 1.87 2011 8.89 Ki=1.3nM // 3zxz.pdf (6XP) +4cli 2.05 2014 8.89 IC50=1.3nM // 4cli.pdf (5P8) +4cst 1.10 2015 8.89 Kd=1.3nM // 4css.pdf (CWK) +4e3i 1.60 2012 8.89 Ki=1.3nM // 4e3i.pdf (0N3) +4hy5 1.75 2013 8.89 IC50=1.3nM // 4hy0.pdf (1AQ) +4mcv 2.73 2013 8.89 IC50=1.3nM // 4mcv.pdf (29K) +4psh 2.60 2014 8.89 Kd=1.3nM // 4psh.pdf (ARG) +4qyh 1.90 2014 8.89 IC50=1.3nM // 4qye.pdf (3DX) +4yc9 1.82 2015 8.89 Kd=1.3nM // 4yab.pdf (4C1) +1i8z 1.93 2001 8.90 IC50=1.27nM // 1i8z.pdf (INL) +1uze 1.82 2004 8.90 IC50=1.27nM // 1uze.pdf (EAL) +3egt 2.00 2009 8.90 Ki=1.26nM // 3dyf.pdf (722) +1lhv 2.00 2002 8.91 Kd=1.23nM // 1lhv.pdf (NOG) +4bak 1.94 2013 8.91 Ki=1.22nM // 4bah.pdf (M67) +1bim 2.80 1996 8.92 IC50=1.2nM // 1bim.pdf (5-mer) +1ec1 2.10 2002 8.92 Ki=1.20nM // 1ec1.pdf (BEE) +1kzn 2.30 2002 8.92 Kd=1.2nM // 1kzn.pdf (CBN) +1n95 2.30 2003 8.92 IC50=1.2nM // 1n95.pdf (FTH) +1r1h 1.95 2004 8.92 Ki=1.2nM // 1r1h.pdf (BIR) +1xoz 1.37 2004 8.92 IC50=1.2nM // 1xoz.pdf (CIA) +2w1i 2.60 2009 8.92 IC50=1.2nM // 2w1c.pdf (L0I) +3k37 2.00 2010 8.92 Ki=1.2nM // 3k37.pdf (BCZ) +3mg8 2.59 2011 8.92 IC50=1.2nM // 3mg0.pdf (L3T) +4e3j 1.80 2012 8.92 Ki=1.2nM // 4e3i.pdf (0N4) +4e6d 2.22 2012 8.92 Ki=1.2nM // 4e4l.pdf (0NU) +4fod 2.00 2012 8.92 IC50=1.2nM // 4fob.pdf (0UV) +4hdc 2.05 2012 8.92 IC50=1.2nM // 4gsy.pdf (13Y) +4heg 1.46 2013 8.92 Ki=1.20nM // 4hdb.pdf (G52) +4hrc 2.80 2014 8.92 IC50=1.2nM // 4hnp.pdf (OV2) +4mti 2.15 2013 8.92 IC50=1.2nM // 4mti.pdf (2DX) +4mxa 3.00 2013 8.92 IC50=1.2nM // 4mx9.pdf (BK7) +4onf 2.00 2014 8.92 Kd=1.2nM // 4onf.pdf (7-mer) +5ew3 2.50 2015 8.92 IC50=0.0012uM // 5ew3.pdf (5T2) +1i91 2.00 2001 8.94 IC50=1.15nM // 1i91.pdf (INQ) +3uza 3.27 2012 8.94 Kd=1.16nM // 3uza.pdf (T4G) +4bam 1.88 2013 8.94 Ki=1.14nM // 4bah.pdf (MM9) +2z7g 2.52 2008 8.95 Ki=1.13nM // 2z7g.pdf (EH9) +3ti5 1.90 2011 8.95 IC50=1.11nM // 3ti3.pdf (ZMR) +1doj 1.70 2000 8.96 Ki=1.1nM // 1doj.pdf (4-mer) +1j37 2.40 2003 8.96 Ki=1.1nM // 1j37.pdf (MCO) +1ld7 2.00 2002 8.96 IC50=1.1nM // 1ld7.pdf (U66) +1n94 3.50 2003 8.96 IC50=1.1nM // 1n94.pdf (TIN) +1nfw 2.10 2003 8.96 Ki=1.1nM // 1nfw.pdf (RRR) +1qon 2.72 2000 8.96 Ki=1.09nM // 1qon.pdf (I40) +2p4j 2.50 2007 8.96 Ki=1.1nM // 2p4j.pdf (23I) +2qhc 2.80 2008 8.96 Ki=1.1nM // 2qhc.pdf (AB1) +3dcc 1.60 2009 8.96 Ki=1.1nM // 3d8w.pdf (D9Z) +3i9g 1.90 2009 8.96 Kd=1.1nM // 3i9g.pdf (S1P) +3krj 2.10 2010 8.96 IC50=1.1nM // 3krj.pdf (KRJ) +3rz7 1.80 2011 8.96 Kd=1.1nM // 3ryj.pdf (RZ7) +3s7a 1.80 2011 8.96 IC50=1.1nM // 3s7a.pdf (684) +3ue4 2.42 2012 8.96 IC50=1.1nM // 3ue4.pdf (DB8) +3v5p 2.10 2012 8.96 Ki=1.1nM // 3sx9.pdf (C88) +4ag8 1.95 2012 8.96 Ki=1.1nM // 4ag8.pdf (AXI) +4bdt 3.10 2013 8.96 IC50=1.1nM // 4bds.pdf (HUW) +4k18 2.05 2013 8.96 Ki=1.1nM // 4k0y.pdf (1OB) +4ptc 2.71 2015 8.96 IC50=1.1nM // 4ptc.pdf (2WE) +5cf8 1.80 2015 8.96 IC50=1.1nM // 5cf8.pdf (50V) +1ag9 1.80 1997 9.00 Kd=1nM // 1ag9.pdf (FMN) +1apv 1.80 1994 9.00 Ki=1nM // 1apv.pdf (5-mer) +1ba8 1.80 1999 9.00 Ki=1.0nM // 1ba8.pdf (4-mer) +1czr 1.90 1999 9.00 Kd=1.0nM // 1czr.pdf (FMN ox) +1dbb 2.70 1993 9.00 Kd=1nM // 1dbb.pdf (STR) +1e3g 2.40 2001 9.00 Kd=0.99nM // 1e3g.pdf (R18) +1fm9 2.10 2001 9.00 Ki=1nM // 1fm9.pdf (570) +1gvu 0.94 2002 9.00 Ki=1nM // 1gvu.pdf (6-mer) +1hef 2.20 1994 9.00 Ki=1nM // 1hef.pdf (8-mer) +1hiv 2.00 1993 9.00 Ki<1.0nM // 1hiv.pdf (5-mer) +1iyl 3.20 2002 9.00 IC50=1nM // 1iyl.pdf (R64) +1jii 3.20 2001 9.00 IC50=1nM // 1jii.pdf (383) +1k27 1.95 2003 9.00 Ki=1.0nM // 1k27.pdf (MTM) +1lcj 1.80 1995 9.00 Kd=1nM // 1lcj.pdf (11-mer) +1mq5 2.10 2003 9.00 Ki=1nM // 1mq5.pdf (XLC) +1mu8 2.00 2004 9.00 Ki=1.0nM // 1mu8.pdf (CDB) +1mxo 1.83 2003 9.00 Ki=1nM // 1mxo.pdf (SM2) +1pop 2.10 1993 9.00 Kd=1nM // 1pop.pdf (4-mer) +1rm8 1.80 2004 9.00 Ki=1nM // 1rm8.pdf (BAT) +1syo 2.20 2004 9.00 Kd~1nM // 1syo.pdf (M6P) +1sz0 2.10 2004 9.00 Kd~1nM // 1sz0.pdf (M6P) +1xp0 1.79 2004 9.00 IC50=1.0nM // 1xp0.pdf (VDN) +1y0l 2.50 2005 9.00 Kd=1nM // 1y0l.pdf (HAN) +2asu 1.85 2005 9.00 Kd=1.0nM // 2asu.pdf (19-mer) +2b7a 2.00 2006 9.00 IC50=1nM // 2b7a.pdf (IZA) +2ban 2.95 2005 9.00 IC50=1nM // 2ban.pdf (357) +2i03 2.40 2006 9.00 Ki=1.0nM // 2i03.pdf (AXD) +2i4t 2.74 2007 9.00 Ki=1nM // 2i4t.pdf (UA2) +2ien 1.30 2006 9.00 Ki=1.0nM // 2ien.pdf (017) +2iok 2.40 2007 9.00 IC50=1nM // 2iog.pdf (IOK) +2j4i 1.80 2006 9.00 Ki=1nM // 2j4i.pdf (GSJ) +2ofu 2.00 2007 9.00 IC50=1nM // 2ofu.pdf (1N9) +2on3 3.00 2007 9.00 Ki=1.0nM // 2on3.pdf (XAP) +2oo8 2.20 2007 9.00 IC50=1nM // 2oo8.pdf (RAJ) +2ow1 2.20 2007 9.00 IC50=1nM // 2ovx.pdf (7MR) +2p4y 2.25 2008 9.00 Ki=1nM // 2p4y.pdf (C03) +2r0u 1.90 2007 9.00 IC50=1.0nM // 2r0u.pdf (M54) +2r2l 2.23 2008 9.00 IC50=1nM // 2r2l.pdf (PB9) +2r6n 1.95 2007 9.00 IC50=1nM // 2r6n.pdf (CKE) +2rcx 2.00 2007 9.00 Ki=1nM // 2rcx.pdf (SM4) +2rgu 2.60 2007 9.00 IC50=1nM // 2rgu.pdf (356) +2w05 1.90 2008 9.00 IC50=1nM // 2w05.pdf (FRT) +2wxj 2.60 2010 9.00 IC50=1nM // 2wxf.pdf (RW3) +2wyj 2.38 2010 9.00 Ki=1nM // 2wyg.pdf (898) +2xp2 1.90 2010 9.00 IC50<1.0nM // 2wgj.pdf (VGH) +3dcw 1.50 2009 9.00 Ki=1nM // 3d8w.pdf (EZL) +3dd0 1.48 2009 9.00 Ki=1nM // 3d8w.pdf (EZL) +3er5 1.80 1991 9.00 Ki=1nM // 3er5.pdf (10-mer) +3i0s 2.70 2009 9.00 IC50=1nM // 3i0r.pdf (RT7) +3iad 2.65 2010 9.00 IC50=1nM // 3g45.pdf (15X) +3irx 2.80 2010 9.00 IC50=1.0nM // 3irx.pdf (UDR) +3jrx 2.50 2010 9.00 Kd=1nM // 3jrx.pdf (S1A) +3jxw 2.80 2009 9.00 Ki=1nM // 3jxw.pdf (LXG) +3jy9 2.10 2009 9.00 Ki=1nM // 3jy9.pdf (JZH) +3k54 1.94 2010 9.00 Kd=1.0nM // 3gen.pdf (1N1) +3k98 2.40 2010 9.00 Kd<1nM // 3k97.pdf (1RC) +3kc1 2.25 2010 9.00 IC50=1nM // 3kbz.pdf (2T6) +3kw9 1.80 2010 9.00 IC50=1nM // 3kw9.pdf (ORG) +3lhs 1.30 2010 9.00 Kd~1nM // 3lhs.pdf (SF8) +3li2 2.20 2010 9.00 Kd~1nM // 3lhs.pdf (SF8) +3m1s 3.13 2010 9.00 IC50=1.0nM // 3m1s.pdf (DW1) +3nw9 1.65 2011 9.00 Ki=1nM // 3nw9.pdf (637) +3o1g 1.65 2010 9.00 IC50<=1nM // 3o1g.pdf (O75) +3pa3 1.40 2010 9.00 IC50=1nM // 3pa3.pdf (C70) +3r02 1.95 2011 9.00 IC50=1nM // 3r00.pdf (UNM) +3tjd 2.90 2011 9.00 IC50=1.0nM // 3tjc.pdf (6TP) +3tkm 1.95 2012 9.00 IC50=1nM // 3tkm.pdf (GW0) +3u6h 2.00 2012 9.00 Ki=1.0nM // 3u6h.pdf (03X) +3u6i 2.10 2012 9.00 Ki=1nM // 3u6i.pdf (044) +3u8w 2.15 2012 9.00 IC50=1.0nM // 3u8w.pdf (09J) +3ui7 2.28 2011 9.00 Ki=1nM // 3ui7.pdf (C1L) +3uri 2.10 2012 9.00 Ki=1nM // 3uri.pdf (8-mer) +4c2v 1.49 2014 9.00 Ki=1nM // 4c2v.pdf (YJA) +4dei 2.05 2012 9.00 IC50=1nM // 4deg.pdf (0JL) +4dmy 1.63 2012 9.00 IC50<0.001uM // 4dmx.pdf (0LC) +4flh 2.60 2012 9.00 Ki=1nM // 4flh.pdf (14K) +4gee 1.70 2013 9.00 Ki<1nM // 4gee.pdf (0WT) +4ggl 1.69 2013 9.00 Ki<1nM // 4gee.pdf (CJC) +4gm3 3.39 2013 9.00 Ki<1nM // 4gm3.pdf (5-mer) +4gm8 2.60 2013 9.00 Ki<1nM // 4gm3.pdf (5-mer) +4h3f 1.70 2012 9.00 Ki=1nM // 4h1e.pdf (10O) +4hyh 1.70 2013 9.00 IC50=1nM // 4hyh.pdf (1AM) +4iwd 1.99 2013 9.00 IC50=1nM // 4iwd.pdf (1JC) +4ktc 2.30 2013 9.00 IC50=1nM // 4ktc.pdf (1X3) +4l8m 2.10 2013 9.00 IC50=1nM // 4l8m.pdf (F46) +4lj3 1.70 2014 9.00 Kd<1nM // 4lj3.pdf (C2E) +4mk8 2.09 2013 9.00 IC50=1nM // 4mk7.pdf (28Q) +4mka 2.05 2013 9.00 IC50=1nM // 4mk7.pdf (2AY) +4o6e 1.95 2014 9.00 IC50=1nM // 4o6e.pdf (2SH) +4ps8 2.99 2014 9.00 Ki=1nM // 4ps3.pdf (2WK) +4qgg 1.62 2014 9.00 IC50=1nM // 4qg7.pdf (32C) +4qgh 1.78 2014 9.00 IC50=1nM // 4qg7.pdf (32E) +4r1v 1.20 2015 9.00 IC50<1nM // 4r1v.pdf (3E8) +4rio 2.69 2014 9.00 IC50=1nM // 4rio.pdf (3QX) +4rvm 1.86 2015 9.00 IC50=1.0nM // 4rvk.pdf (3X7) +4s2i 1.60 2015 9.00 Kd=0.001uM // 4s2i.pdf (NXL) +4uib 1.94 2015 9.00 IC50=0.001uM // 4uia.pdf (GWX) +4uwk 2.83 2014 9.00 IC50=1nM // 4uwf.pdf (UJB) +4whz 1.79 2014 9.00 IC50<1nM // 4whz.pdf (3NL) +4wx6 2.15 2015 9.00 IC50<0.001uM // 4wx4.pdf (3VK) +4x5q 1.12 2015 9.00 Kd=1nM // 4x50.pdf (3XN) +4x60 2.35 2015 9.00 Kd<1nM // 4x60.pdf (3XV) +4x61 2.85 2015 9.00 Kd<1nM // 4x60.pdf (3XV) +4xyf 1.85 2015 9.00 IC50=1nM // 4xmo.pdf (44X) +4ys7 2.50 2015 9.00 IC50=0.001uM // 4yqh.pdf (4GK) +5bpa 1.79 2015 9.00 IC50=0.001uM // 5bot.pdf (4UF) +8hvp 2.50 1993 9.00 Ki<1nM // 8hvp.pdf (7-mer) +2fes 2.42 2006 9.01 IC50=0.98nM // 2fes.pdf (3SP) +2q54 1.85 2007 9.01 Ki=0.98nM // 2q54.pdf (MU1) +3jzb 2.01 2009 9.01 IC50=0.97nM // 3jzb.pdf (4HY) +4baq 1.89 2013 9.01 Ki=0.98nM // 4bah.pdf (M4Z) +4omd 2.70 2014 9.01 Ki=977pM // 4omc.pdf (5-mer) +4wri 1.40 2015 9.01 Kd=0.97nM // 4wri.pdf (OKA) +2ql9 2.14 2007 9.03 Ki=0.94nM // 2ql5.pdf (5-mer) +3lj3 2.43 2010 9.03 IC50=0.94nM // 3lj3.pdf (WYE) +4gg5 2.42 2012 9.03 IC50=0.93nM // 4gg5.pdf (0J3) +4jh0 2.35 2013 9.03 Ki=0.94nM // 4jh0.pdf (1MD) +4ppc 2.95 2014 9.03 Ki=0.93nM // 4pp9.pdf (2VW) +4xtw 2.30 2015 9.03 Kd=0.933nM // 4xtv.pdf (44M) +5axp 1.95 2015 9.03 IC50=0.94nM // 5axp.pdf (4LK) +1ec3 1.80 2002 9.04 Ki=0.92nM // 1ec3.pdf (MS3) +1g53 1.94 2000 9.04 Kd=0.91nM // 1g53.pdf (F6B) +1qkt 2.20 2000 9.04 Kd=0.92nM // 1qkt.pdf (EST) +3g4g 2.30 2010 9.04 IC50=0.91nM // 3g45.pdf (D71) +3g4i 1.90 2010 9.04 IC50=0.91nM // 3g45.pdf (D71) +3m37 1.90 2010 9.04 Ki=0.91nM // 3m35.pdf (M37) +3r0t 1.75 2011 9.04 IC50=0.91nM // 3pe1.pdf (FU9) +3vfb 1.55 2012 9.04 Ki=0.92nM // 3vfb.pdf (031) +4od0 2.92 2014 9.04 Ki=0.91nM // 4ocz.pdf (2RV) +1ebw 1.81 2002 9.05 Ki=0.90nM // 1ebw.pdf (BEI) +1ezq 2.20 2000 9.05 Ki=0.9nM // 1ezq.pdf (RPR) +1kdk 1.70 2002 9.05 Kd=0.9nM // 1kdk.pdf (DHT) +1ni1 2.30 2004 9.05 IC50=0.90nM // 1ni1.pdf (2C5) +1pbk 2.50 1996 9.05 Ki=0.9nM // 1pbk.pdf (RAP) +1s63 1.90 2004 9.05 Ki=0.9nM // 1s63.pdf (778) +1udu 2.83 2004 9.05 Kd=0.9nM // 1udu.pdf (CIA) +2i6a 2.20 2007 9.05 IC50=0.9nM // 2i6a.pdf (5I5) +2v12 3.20 2007 9.05 IC50=0.9nM // 2v0z.pdf (C39) +3hb4 2.21 2009 9.05 Ki=0.9nM // 3hb4.pdf (E2B) +3nu9 1.85 2010 9.05 Ki=0.9nM // 3nu3.pdf (478) +3ti8 1.60 2011 9.05 IC50=0.90nM // 3ti3.pdf (LNV) +3tt0 2.80 2012 9.05 IC50=0.9nM // 3tt0.pdf (07J) +3vuc 2.60 2013 9.05 IC50=0.9nM // 3vuc.pdf (HHE) +4an2 2.50 2012 9.05 IC50=0.9nM // 4an2.pdf (EUI) +4aqc 1.90 2012 9.05 IC50=0.9nM // 4aqc.pdf (88A) +4e4n 1.90 2012 9.05 Ki=0.9nM // 4e4l.pdf (0NL) +4i72 2.05 2013 9.05 Ki=0.9nM // 4i71.pdf (UA2) +4m3m 2.10 2014 9.05 IC50=0.9nM // 4m3m.pdf (22N) +4xkx 1.80 2015 9.05 IC50=0.9nM // 4xkx.pdf (43K) +1you 2.30 2005 9.06 IC50=0.87nM // 1you.pdf (PFD) +2byp 2.07 2005 9.06 Kd=0.88nM // 2byp.pdf (12-mer) +3eq8 2.73 2009 9.06 IC50=0.88nM // 3eq7.pdf (X98) +3fc2 2.45 2009 9.06 IC50=0.87nM // 3fc2.pdf (IBI) +4nau 2.33 2014 9.06 IC50=0.87nM // 4nah.pdf (2W3) +1nw4 2.20 2004 9.07 Kd=860pM // 1nw4.pdf (IMH) +2qd8 1.35 2008 9.07 Ki=0.85nM // 2qci.pdf (065) +3gba 1.35 2009 9.07 Ki=0.848nM // 3gba.pdf (DYH) +4cmo 1.83 2014 9.07 Ki=0.85nM // 4cli.pdf (YPW) +4jnj 1.90 2013 9.07 Kd=0.85nM // 4jnj.pdf (BTN) +4oo9 2.60 2014 9.07 Kd=0.86nM // 4oo9.pdf (2U8) +4pv0 2.00 2014 9.07 IC50=0.85nM // 4puz.pdf (CG4) +1bnw 2.25 1999 9.08 Kd=0.83nM // 1bnw.pdf (TPS) +1lhw 1.75 2002 9.08 Kd=0.832nM // 1lhw.pdf (ESM) +1tu6 1.75 2004 9.08 IC50=0.83nM // 1tu6.pdf (FSP) +1xmu 2.30 2004 9.08 IC50=0.84nM // 1xmu.pdf (ROF) +2rkf 1.80 2008 9.08 Ki=0.83nM // 2rkf.pdf (AB1) +3a2o 0.88 2010 9.08 Ki=0.83nM // 3a2o.pdf (KNJ) +3aox 1.75 2011 9.08 Ki=0.83nM // 3aox.pdf (EMH) +3dst 1.90 2008 9.08 Kd=0.83nM // 3dss.pdf (GRG) +3ffg 1.54 2009 9.08 Ki=0.84nM // 3ffg.pdf (FFG) +3sue 2.20 2012 9.08 Ki=0.84nM // 3su0.pdf (SUE) +3x00 1.30 2015 9.08 Kd=0.83nM // 3x00.pdf (ZOF) +4qn7 2.30 2014 9.08 IC50=0.84nM // 4qn5.pdf (G39) +1akr 1.58 1998 9.09 Kd=0.82nM // 1akr.pdf (FMN ox) +1d3d 2.04 2000 9.09 Kd=0.81nM // 1d3d.pdf (BZT) +1msn 2.00 2003 9.09 Kd=0.81nM // 1msn.pdf (K64) +2g5t 2.30 2006 9.09 Ki=0.82nM // 2g5t.pdf (ACF) +2v58 2.10 2009 9.09 Kd=0.82nM // 2v58.pdf (LZJ) +2w8y 1.80 2009 9.09 Ki=0.82nM // 2w8y.pdf (486) +3agm 2.00 2010 9.09 Ki=0.82nM // 3agm.pdf (A67) +3eq7 2.89 2009 9.09 IC50=0.81nM // 3eq7.pdf (X99) +3mw1 2.80 2011 9.09 IC50=0.82nM // 3mw1.pdf (MIH) +4kp6 1.50 2013 9.09 IC50=0.81nM // 4kp6.pdf (1S1) +4zls 1.53 2015 9.09 Ki=0.82nM // 4zls.pdf (G61) +1akq 1.90 1998 9.10 Kd=0.79nM // 1akq.pdf (FMN ox) +1h22 2.15 2002 9.10 Ki=0.8nM // 1h22.pdf (E10) +1sj0 1.90 2004 9.10 IC50=0.8nM // 1sj0.pdf (E4D) +2b5j 2.90 2005 9.10 IC50=0.8nM // 2b5j.pdf (3AC) +2c6e 2.10 2006 9.10 IC50=0.8nM // 2c6e.pdf (HPM) +2q1j 1.90 2007 9.10 IC50=0.8nM // 2q1j.pdf (FXI) +2qd7 1.11 2008 9.10 Ki=0.80nM // 2qci.pdf (065) +2yiw 2.00 2011 9.10 IC50=0.8nM // 2yis.pdf (YIW) +2z92 2.30 2008 9.10 Kd=0.8nM // 2z91.pdf (ENE) +3byu 2.30 2008 9.10 IC50=0.8nM // 3bys.pdf (AM6) +3ds6 2.90 2008 9.10 IC50=0.8nM // 3ds6.pdf (A17) +3g72 1.90 2009 9.10 IC50=0.8nM // 3g6z.pdf (A6T) +3gnw 2.39 2009 9.10 Kd=0.79nM // 3gnv.pdf (XNC) +3kck 2.20 2009 9.10 Ki=0.8nM // 3kck.pdf (3KC) +3krl 2.40 2010 9.10 IC50=0.8nM // 3krj.pdf (KRL) +3lea 2.00 2010 9.10 Ki=0.8nM // 3le9.pdf (Z93) +3lpk 1.93 2010 9.10 Ki=0.8nM // 3lnk.pdf (Z76) +3mdz 2.32 2010 9.10 Ki=0.8nM // 3mdz.pdf (EZL) +3o56 2.42 2011 9.10 Kd=794pM // 3o56.pdf (ZG1) +3pwm 1.46 2011 9.10 Kd=0.8nM // 3pwm.pdf (017) +3qri 2.10 2011 9.10 IC50=0.8nM // 3qri.pdf (919) +3uok 2.95 2012 9.10 IC50=0.8nM // 3unj.pdf (0C6) +3vf7 1.30 2012 9.10 Ki=0.80nM // 3vf7.pdf (031) +4az6 1.36 2013 9.10 Ki=0.8nM // 4az5.pdf (OAN) +4e3k 1.43 2012 9.10 Ki=0.8nM // 4e3i.pdf (0NA) +4hws 1.70 2013 9.10 Ki=0.8nM // 4hwo.pdf (1B3) +4mwq 2.00 2013 9.10 IC50=0.79nM // 4mwq.pdf (G39) +4n1t 1.60 2014 9.10 IC50=0.8nM // 4n1t.pdf (2GD) +4ppa 2.67 2014 9.10 Ki=0.8nM // 4pp9.pdf (2VU) +1d9i 2.30 2000 9.11 Ki=0.78nM // 1d9i.pdf (3-mer) +1rhk 2.50 2004 9.11 IC50=0.771nM // 1rhk.pdf (6-mer) +4xu0 1.60 2015 9.11 Kd=0.769nM // 4xtv.pdf (44N) +3ttp 2.23 2012 9.12 Kd=750pM // 3ttp.pdf (017) +3v6s 2.97 2012 9.12 IC50=0.75nM // 3v6r.pdf (0F0) +1ove 2.10 2003 9.13 IC50=0.74nM // 1ove.pdf (358) +1ta6 1.90 2004 9.13 Ki=0.74nM // 1ta6.pdf (177) +2wb5 2.31 2009 9.13 Ki=0.74nM // 2wb5.pdf (VGB) +3su3 1.30 2012 9.13 Ki=0.74nM // 3su0.pdf (SU3) +3gen 1.60 2010 9.14 IC50=0.72nM // 3gen.pdf (B43) +3qg6 2.50 2011 9.14 IC50=0.73nM // 3qg6.pdf (8-mer) +3zmm 2.51 2013 9.14 Ki=0.72nM // 3zmm.pdf (F9J) +4n1z 2.35 2014 9.14 Ki=0.72nM // 4n1z.pdf (N1Z) +5dhg 3.00 2015 9.14 Ki=0.72nM // 5dhg.pdf (DGV) +1ayu 2.20 1998 9.15 Ki=0.7nM // 1ayu.pdf (INA) +1czl 1.80 1999 9.15 Kd=0.71nM // 1czl.pdf (FMN sq) +1d5j 2.60 2000 9.15 IC50=0.7nM // 1d5j.pdf (MM3) +1pig 2.20 1996 9.15 IC50=0.7nM // 1pig.pdf (8-mer) +2fde 2.70 2006 9.15 IC50=0.7nM // 2fde.pdf (385) +2qmg 1.89 2008 9.15 Ki=0.7nM // 2qmg.pdf (SC6) +2wxg 2.00 2010 9.15 IC50=0.7nM // 2wxf.pdf (ZZN) +2xjx 1.66 2010 9.15 Kd=0.71nM // 2xab.pdf (XJX) +3a3y 2.80 2009 9.15 Kd=0.7nM // 3a3y.pdf (OBN) +3bhx 1.60 2008 9.15 IC50=0.7nM // 3bhx.pdf (SPE) +3d91 2.20 2008 9.15 Ki=0.7nM // 3d91.pdf (REM) +3ibu 1.41 2009 9.15 Ki=0.7nM // 3ibi.pdf (O48) +3rsv 2.50 2011 9.15 IC50=0.7nM // 3rsv.pdf (3RS) +3sn7 1.82 2011 9.15 IC50=0.7nM // 3sn7.pdf (540) +3snl 2.40 2011 9.15 IC50=0.7nM // 3sn7.pdf (548) +4bsq 1.96 2013 9.15 IC50=0.7nM // 4bs5.pdf (QQV) +4clj 1.66 2014 9.15 Ki=0.70nM // 4cli.pdf (5P8) +4mf1 2.11 2013 9.15 Ki=0.7nM // 4mf0.pdf (29Y) +4p6w 1.95 2014 9.15 Ki=0.7nM // 4p6w.pdf (MOF) +4pqn 1.71 2014 9.15 Ki=0.7nM // 4pqn.pdf (2W6) +4rcd 1.90 2015 9.15 IC50=0.7nM // 4rcd.pdf (3LL) +4udb 2.36 2015 9.15 IC50=0.7nM // 4uda.pdf (CV7) +4y8y 2.60 2015 9.15 Ki=0.7nM // 4y8y.pdf (4D5) +5aml 1.36 2015 9.15 Ki=0.7nM // 5amd.pdf (51J) +8cpa 2.00 1994 9.15 Ki=710pM // 8cpa.pdf (AGF) +3q2h 2.33 2011 9.16 IC50=690pM // 3q2g.pdf (QHF) +1xoq 1.83 2004 9.17 IC50=0.68nM // 1xoq.pdf (ROF) +2ozr 2.30 2007 9.17 IC50=0.67nM // 2ow9.pdf (GG1) +2p94 1.80 2007 9.17 Ki=0.67nM // 2p93.pdf (ME4) +4ayv 2.80 2012 9.17 Ki=0.68nM // 4ax9.pdf (9MQ) +4phv 2.10 1993 9.17 IC50=0.67nM // 4phv.pdf (VAC) +1z71 1.80 2005 9.18 Ki=0.66nM // 1z71.pdf (L17) +2fgu 2.00 2006 9.18 Kd=0.66nM // 2fgu.pdf (5-mer) +4ocz 2.94 2014 9.18 Ki=0.66nM // 4ocz.pdf (2RU) +5dhh 3.00 2015 9.18 Ki=0.66nM // 5dhg.pdf (DGW) +1x81 3.50 2004 9.19 IC50=0.65nM // 1x81.pdf (JAN) +2f14 1.71 2006 9.19 Kd=0.64nM // 2f14.pdf (FL1) +2hy0 1.70 2007 9.19 IC50=0.65nM // 2hxl.pdf (306) +2w77 2.90 2009 9.19 Kd=0.65nM // 2w16.pdf (10-mer) +2xb7 2.50 2010 9.19 Ki=0.65nM // 2xb7.pdf (GUI) +2xy9 1.97 2011 9.19 Ki=0.65nM // 2xy9.pdf (3ES) +3ozg 1.99 2011 9.19 Ki=0.65nM // 3ozf.pdf (SSI) +3vfa 1.43 2012 9.19 Ki=0.65nM // 3vfa.pdf (031) +1kwq 2.60 2003 9.21 IC50=0.62nM // 1kwq.pdf (SG1) +1mh5 2.10 2003 9.21 Kd=0.61nM // 1mh5.pdf (HAL) +1r6g 3.00 2005 9.21 IC50=0.62nM // 1r6g.pdf (442) +1sqa 2.00 2004 9.21 Ki=0.62nM // 1sqa.pdf (UI1) +4xty 1.80 2015 9.21 Kd=0.614nM // 4xtv.pdf (44L) +1d4k 1.85 2000 9.22 Ki=0.6nM // 1d4k.pdf (PI8) +1fcz 1.38 2000 9.22 Kd=0.6nM // 1fcz.pdf (156) +1hpo 2.50 1997 9.22 Ki=0.6nM // 1hpo.pdf (UNI) +1hps 2.30 1994 9.22 Ki=0.6nM // 1hps.pdf (RUN) +1hpv 1.90 1995 9.22 Ki=0.60nM // 1hpv.pdf (478) +1jp5 2.70 2001 9.22 Ki=0.6nM // 1jp5.pdf (6-mer) +1uho 2.50 2004 9.22 Kd=0.6nM // 1uho.pdf (VDN) +1x39 1.80 2005 9.22 Ki=0.6nM // 1x39.pdf (IDE) +1z1r 1.85 2005 9.22 Ki=0.6nM // 1z1r.pdf (HBH) +1zvx 1.87 2006 9.22 Ki=0.6nM // 1zvx.pdf (FIN) +2cer 2.29 2006 9.22 Ki<=0.6nM // 2cer.pdf (PGI) +2jb5 2.80 2008 9.22 Kd=600pM // 2jb5.pdf (TSC) +2o4l 1.33 2006 9.22 Kd=608pM // 2o4k.pdf (TPV) +2v0z 2.20 2007 9.22 IC50=0.6nM // 2v0z.pdf (C41) +2yb9 2.40 2011 9.22 IC50=0.6nM // 2yb9.pdf (HA0) +3b2w 2.30 2007 9.22 IC50=0.6nM // 3b2w.pdf (9NH) +3b8r 2.70 2008 9.22 IC50=0.6nM // 3b8r.pdf (887) +3gc7 1.80 2009 9.22 IC50=0.6nM // 3gc7.pdf (B45) +3of8 2.20 2010 9.22 Ki=0.6nM // 3of8.pdf (I0Y) +3rwp 1.92 2011 9.22 Ki=0.6nM // 3rwp.pdf (ABQ) +3zc6 2.42 2013 9.22 IC50=0.6nM // 3zc6.pdf (VFC) +4an3 2.10 2012 9.22 IC50=0.6nM // 4an3.pdf (5Y0) +4f4p 2.37 2012 9.22 IC50=0.6nM // 4f4p.pdf (0SB) +4jff 2.43 2013 9.22 Kd=0.6nM // 4jfd.pdf (10-mer) +4jia 1.85 2013 9.22 Ki=0.6nM // 4ji9.pdf (1K3) +4s1g 2.10 2015 9.22 Ki=0.6nM // 4s1g.pdf (43T) +4uzd 3.20 2014 9.22 IC50=0.6nM // 4uyn.pdf (QMN) +4wx4 1.03 2015 9.22 IC50=0.0006uM // 4wx4.pdf (3VF) +4xu2 1.85 2015 9.23 Kd=0.592nM // 4xtv.pdf (44Q) +4dv8 1.63 2012 9.24 Ki=0.58nM // 4dv8.pdf (0LX) +4hwb 2.61 2013 9.24 Kd=0.57nM // 4hwb.pdf (NHE) +4pjt 2.35 2014 9.24 IC50=0.57nM // 4pjt.pdf (2YQ) +3mg0 2.68 2011 9.25 Ki=0.56nM // 3mg0.pdf (BO2) +1db1 1.80 2000 9.26 Kd=0.55nM // 1db1.pdf (VDX) +2avv 1.50 2006 9.26 Ki=0.55nM // 2avv.pdf (MK1) +3zlr 2.03 2013 9.26 Kd=0.55nM // 3zk6.pdf (X0B) +4inu 3.10 2013 9.26 IC50=0.55nM // 4inr.pdf (1G6) +4ty1 2.70 2015 9.26 Ki=0.55nM // 4ty1.pdf (38W) +1sdt 1.30 2004 9.27 Ki=540pM // 1sdt.pdf (MK1) +2xab 1.90 2010 9.27 Kd=0.54nM // 2xab.pdf (VHD) +3b65 1.80 2008 9.27 Ki=0.54nM // 3b5r.pdf (3B6) +3nzk 1.80 2011 9.27 Ki=0.54nM // 3nzk.pdf (C90) +3ti6 1.69 2011 9.27 IC50=0.54nM // 3ti3.pdf (G39) +4xtv 1.45 2015 9.27 Kd=0.54nM // 4xtv.pdf (44K) +1xow 1.80 2004 9.28 Kd=0.52nM // 1xow.pdf (R18) +2ao6 1.89 2005 9.28 Kd=0.52nM // 2ao6.pdf (R18) +2qtu 2.53 2007 9.28 Ki=0.53nM // 2qtu.pdf (3AS) +3g58 2.05 2010 9.28 IC50=0.52nM // 3g45.pdf (988) +3kdc 2.20 2010 9.28 Kd=0.52nM // 3kdb.pdf (JZP) +3p8n 1.90 2011 9.28 Ki=0.53nM // 3p8n.pdf (L4T) +3rux 1.70 2011 9.28 Kd=0.53nM // 3rux.pdf (BS5) +3vhd 1.52 2012 9.28 Kd=0.52nM // 3vha.pdf (VHE) +4asd 2.03 2012 9.28 Ki=0.52nM // 4ag8.pdf (BAX) +4n6h 1.80 2013 9.28 Kd=0.52nM // 4n6h.pdf (EJ4) +4otw 2.51 2014 9.28 Kd=0.52nM // 4otw.pdf (DB8) +830c 1.60 1999 9.28 Ki=0.52nM // 830c.pdf (RS1) +2ayr 1.90 2005 9.29 Ki=0.51nM // 2ayr.pdf (L4G) +1bil 2.40 1996 9.30 IC50=0.5nM // 1bil.pdf (5-mer) +1udt 2.30 2004 9.30 Kd=0.5nM // 1udt.pdf (VIA) +1w6h 2.24 2006 9.30 Ki=0.5nM // 1w6h.pdf (TIT) +1xp1 1.80 2004 9.30 IC50=0.5nM // 1xp1.pdf (AIH) +2aux 2.40 2006 9.30 IC50=0.50nM // 2aux.pdf (CT1) +2iw4 2.15 2006 9.30 Kd=0.5nM // 2haw.pdf (MN) +2og8 2.30 2007 9.30 IC50=0.5nM // 2ofv.pdf (1N8) +2wxk 2.90 2010 9.30 IC50=0.5nM // 2wxf.pdf (RW4) +2yxj 2.20 2007 9.30 Ki=0.5nM // 2yxj.pdf (N3C) +2znt 1.60 2009 9.30 Ki=0.5nM // 2zns.pdf (DYH) +3b8q 2.75 2008 9.30 IC50=0.5nM // 3b8q.pdf (900) +3bys 2.20 2008 9.30 IC50=0.5nM // 3bys.pdf (AM5) +3d7f 1.54 2008 9.30 IC50=0.5nM // 3d7d.pdf (YBY) +3drs 3.15 2008 9.30 IC50=0.5nM // 3drp.pdf (R8D) +3fv1 1.50 2010 9.30 Ki=0.5nM // 2zns.pdf (DYH) +3kf4 1.90 2009 9.30 IC50<0.5nM // 3kf4.pdf (B90) +3kqb 2.25 2010 9.30 Ki=0.5nM // 3ffg.pdf (LGJ) +3kwj 2.80 2010 9.30 IC50=0.5nM // 3kwj.pdf (23Q) +3mg4 3.11 2011 9.30 Ki=0.50nM // 3mg0.pdf (LXT) +3mvh 2.01 2010 9.30 IC50=0.5nM // 3mv5.pdf (WFE) +3nu6 1.16 2010 9.30 Ki=0.5nM // 3nu3.pdf (478) +3v9b 2.10 2012 9.30 IC50=0.5nM // 3v9b.pdf (IHM) +3vtb 2.00 2013 9.30 IC50=0.5nM // 3vtb.pdf (TKA) +4btu 2.37 2013 9.30 IC50=0.5nM // 4bti.pdf (6XS) +4crf 2.30 2015 9.30 Ki=0.5nM // 4cr5.pdf (R98) +4er2 2.00 1991 9.30 Ki=0.5nM // 4er2.pdf (6-mer) +4fkk 2.60 2012 9.30 Ki=0.5nM // 4fkk.pdf (BES) +4hld 2.00 2012 9.30 IC50=0.5nM // 4hlc.pdf (16T) +4hzx 2.20 2013 9.30 IC50=0.5nM // 4hzw.pdf (G39) +4q1a 1.90 2015 9.30 Ki=0.5nM // 4q1a.pdf (2XZ) +4qge 2.00 2014 9.30 Ki=0.5nM // 4qge.pdf (35O) +5ceo 2.28 2015 9.30 Ki<0.0005uM // 5ceo.pdf (50D) +5cgc 3.10 2015 9.30 Ki=0.5nM // 5cgc.pdf (51D) +5cgd 2.60 2015 9.30 Ki=0.5nM // 5cgc.pdf (51E) +1bn4 2.10 1999 9.31 Kd=0.49nM // 1bn4.pdf (AL9) +3lnz 1.95 2010 9.31 Kd=0.49nM // 3lnz.pdf (12-mer) +3rdq 1.60 2011 9.31 Kd=0.49nM // 3rdo.pdf (DTB) +2aqu 2.00 2006 9.32 Ki=0.48nM // 2aqu.pdf (DR7) +3krr 1.80 2010 9.32 IC50=0.48nM // 3krr.pdf (DQX) +3vva 2.59 2013 9.32 IC50=0.48nM // 3vva.pdf (CHW) +3wha 1.30 2014 9.32 Kd=0.48nM // 3wha.pdf (WHA) +4i31 1.93 2013 9.32 IC50=0.48nM // 4i31.pdf (17-mer) +4okg 2.06 2014 9.32 IC50=0.48nM // 4okg.pdf (2SZ) +3gw5 2.00 2009 9.33 IC50=0.47nM // 3gw5.pdf (72X) +3q4b 2.19 2011 9.33 IC50=0.47nM // 3q4b.pdf (RX5) +3vbq 1.85 2012 9.33 IC50=470pM // 3vbq.pdf (0F5) +1bn1 2.10 1999 9.34 Kd=0.46nM // 1bn1.pdf (AL5) +1inc 1.94 1994 9.34 Ki=0.46nM // 1inc.pdf (ICL) +3bv3 2.59 2008 9.34 IC50=0.46nM // 3bv2.pdf (P39) +3vf5 1.25 2012 9.34 Ki=0.46nM // 3vf5.pdf (031) +4ks2 2.60 2013 9.34 Ki=0.46nM // 4ks1.pdf (1SJ) +2bdj 2.50 2006 9.35 IC50=0.45nM // 2bdj.pdf (HET) +2e27 1.70 2007 9.35 Kd=0.45nM // 2e27.pdf (AB0) +3tpx 1.80 2012 9.35 Kd=0.45nM // 3tpx.pdf (12-mer) +2r6w 2.00 2008 9.36 Ki=0.44nM // 2r6w.pdf (LLB) +2z4b 2.34 2007 9.36 Ki=0.44nM // 2q70.pdf (DC8) +3bv2 2.40 2008 9.36 IC50=0.44nM // 3bv2.pdf (P38) +1flm 1.30 2000 9.37 Kd=0.43nM // 1flm.pdf (FMN) +2p95 2.20 2007 9.37 Ki=0.43nM // 2p93.pdf (ME5) +3vs3 2.17 2013 9.37 IC50=0.43nM // 3vry.pdf (VSE) +4a16 2.65 2012 9.37 IC50=0.43nM // 4a16.pdf (H34) +4wzv 1.65 2015 9.37 IC50=0.43nM // 4wzv.pdf (E40) +3hqz 1.70 2009 9.38 IC50=0.42nM // 3hqw.pdf (PF8) +3nuj 1.50 2010 9.39 Ki=0.41nM // 3nu3.pdf (478) +3vrw 2.40 2012 9.39 IC50=0.41nM // 3vrt.pdf (YS5) +4ca5 1.85 2013 9.39 Ki=0.41nM // 4ca5.pdf (3EF) +4cqg 2.57 2014 9.39 IC50=0.41nM // 4cqg.pdf (OT5) +4mwr 1.80 2013 9.39 IC50=0.41nM // 4mwq.pdf (ZMR) +1azx 2.90 1999 9.40 Kd=0.4nM // 1azx.pdf (NTP) +1cbr 2.90 1995 9.40 Kd=0.4nM // 1cbr.pdf (REA) +1e03 2.90 2000 9.40 Kd=0.4nM // 1e03.pdf (NTP) +1ebz 2.01 2002 9.40 Ki=0.40nM // 1ebz.pdf (BEC) +1fkf 1.70 1991 9.40 Kd=0.4nM // 1fkf.pdf (FK5) +1ksn 2.10 2002 9.40 Ki=0.4nM // 1ksn.pdf (FXV) +1met 1.90 1998 9.40 Ki=0.4nM // 1met.pdf (DMP) +1pme 2.00 1999 9.40 Ki=0.4nM // 1pme.pdf (577) +1sqn 1.45 2004 9.40 Kd=0.4nM // 1sqn.pdf (NDR) +1xp6 1.70 2004 9.40 IC50=0.4nM // 1xp6.pdf (AIU) +2bpx 2.80 1999 9.40 Ki=0.4nM // 2bpx.pdf (MK1) +2fm0 2.00 2006 9.40 IC50=0.4nM // 2fm0.pdf (M98) +2izx 1.30 2006 9.40 Kd=0.4nM // 2izx.pdf (DTD) +2o4r 1.98 2007 9.40 Ki=0.4nM // 2o4j.pdf (VD5) +2v10 3.10 2007 9.40 IC50=0.4nM // 2v0z.pdf (C61) +2w26 2.08 2008 9.40 Ki=0.4nM // 2w26.pdf (RIV) +3drr 2.89 2008 9.40 IC50=0.4nM // 3drp.pdf (R8E) +3e2m 2.00 2008 9.40 IC50=0.4nM // 3bqn.pdf (E2M) +3fw4 2.30 2010 9.40 Kd=0.4nM // 3fw4.pdf (CAQ) +3g70 2.00 2009 9.40 IC50=0.4nM // 3g6z.pdf (A5T) +3kqd 2.75 2010 9.40 Ki=0.40nM // 3ffg.pdf (LGL) +3lq8 2.02 2010 9.40 IC50=0.4nM // 3lq8.pdf (88Z) +3o64 1.88 2011 9.40 Ki=0.4nM // 3o64.pdf (786) +4a4q 1.80 2012 9.40 Ki=0.4nM // 4a4q.pdf (UX9) +4erf 2.00 2012 9.40 Kd=0.4nM // 4ere.pdf (0R3) +4fcr 1.70 2012 9.40 Kd=0.4nM // 4fcp.pdf (0TM) +4g31 2.28 2012 9.40 IC50=0.4nM // 4g31.pdf (0WH) +4mwv 2.00 2013 9.40 IC50=0.40nM // 4mwq.pdf (BCZ) +4oba 1.60 2014 9.40 IC50=0.4nM // 4oba.pdf (2TW) +4qac 2.10 2014 9.40 Kd=0.4nM // 4qaa.pdf (KK3) +4wrs 2.20 2015 9.40 IC50=0.4nM // 4rpv.pdf (3U1) +1nl4 2.70 2003 9.41 IC50=0.39nM // 1nl4.pdf (FTL) +2aa6 1.95 2005 9.41 Kd=0.39nM // 2aa6.pdf (STR) +3ekv 1.75 2009 9.41 Kd=0.39nM // 3ekp.pdf (478) +3ekx 1.97 2009 9.41 Kd=0.39nM // 3ekp.pdf (1UN) +4c1w 1.84 2014 9.41 Kd=0.39nM // 4c1w.pdf (SLT) +1hsg 2.00 1996 9.42 Ki=0.38nM // 1hsg.pdf (MK1) +1hsh 1.90 1996 9.42 Ki=0.38nM // 1hsh.pdf (MK1) +3bgs 2.10 2008 9.42 Ki=380pM // 2q7o.pdf (DIH) +3e8u 2.10 2009 9.42 Kd=0.38nM // 3e8u.pdf (11-mer) +3ksq 2.10 2010 9.42 IC50=0.38nM // 3ksq.pdf (Z96) +1cil 1.60 1994 9.43 Ki=0.37nM // 1cil.pdf (ETS) +2jdl 2.20 2008 9.43 IC50=0.37nM // 2jdl.pdf (11-mer) +3hr1 1.53 2009 9.43 IC50=0.37nM // 3hqw.pdf (PF9) +3rbu 1.60 2012 9.43 Ki=370pM // 3rbu.pdf (G88) +3vjk 2.49 2012 9.43 IC50=0.37nM // 3vjk.pdf (M51) +3vjm 2.10 2012 9.43 IC50=0.37nM // 3vjm.pdf (W61) +1g1d 2.04 2000 9.44 Kd=0.36nM // 1g1d.pdf (FSB) +3c1k 1.84 2008 9.44 Ki=0.36nM // 3c1k.pdf (T15) +4mc9 1.19 2014 9.44 Ki=0.36nM // 4mc9.pdf (23L) +1p01 2.00 1990 9.46 Ki=0.35nM // 1p01.pdf (4-mer) +1pau 2.50 1997 9.46 Ki=0.35nM // 1pau.pdf (5-mer) +2auz 2.30 2006 9.46 IC50=0.35nM // 2auz.pdf (CT2) +2pvn 2.00 2008 9.46 Ki=0.35nM // 2pvh.pdf (P63) +2yki 1.67 2011 9.46 Kd=0.35nM // 2yjw.pdf (YKI) +4b7p 1.70 2013 9.46 Kd=0.346nM // 4b7p.pdf (9UN) +4glr 1.90 2012 9.46 Kd=0.35nM // 4glr.pdf (18-mer) +1qbs 1.80 1997 9.47 Ki=0.34nM // 1qbs.pdf (DMP) +4wko 1.90 2015 9.47 Ki=0.34nM // 4wkn.pdf (HCE) +1q4x 2.80 2004 9.48 Kd=0.33nM // 1q4x.pdf (G24) +1qfs 2.00 1999 9.48 IC50=0.33nM // 1qfs.pdf (ZPR) +1xjd 2.00 2004 9.48 Ki=0.33nM // 1xjd.pdf (STO) +4gfd 1.80 2012 9.48 Ki=0.33nM // 4gfd.pdf (0YB) +1bnq 2.40 1999 9.49 Kd=0.32nM // 1bnq.pdf (AL4) +1ca8 2.10 1999 9.49 Ki=0.32nM // 1ca8.pdf (4-mer) +2gdo 3.00 2007 9.49 IC50=0.32nM // 2gdo.pdf (12C) +2phb 2.30 2008 9.49 Kd=0.32nM // 2phb.pdf (230) +2r6y 2.00 2008 9.49 Ki=0.32nM // 2r6w.pdf (LLC) +3ixj 2.20 2010 9.49 IC50=0.32nM // 3ixj.pdf (586) +4djh 2.90 2012 9.49 Ki=0.32nM // 4djh.pdf (JDC) +4xu1 1.70 2015 9.49 Kd=0.324nM // 4xtv.pdf (44O) +4xu3 2.24 2015 9.50 Kd=0.315nM // 4xtv.pdf (44R) +1c6y 2.50 2000 9.51 Ki=0.31nM // 1c6y.pdf (MK1) +1hvr 1.80 1995 9.51 Ki=0.31nM // 1hvr.pdf (XK2) +1s19 2.10 2004 9.51 Kd=0.31nM // 1s19.pdf (MC9) +2p4s 2.20 2008 9.51 Ki=0.31nM // 2p4s.pdf (DIH) +3lhj 3.31 2010 9.51 Kd=0.31nM // 3lhj.pdf (LHJ) +3oag 2.30 2010 9.51 IC50=0.31nM // 3oad.pdf (LPQ) +1c7f 2.00 2000 9.52 Kd=0.30nM // 1c7f.pdf (FMN ox) +1m4h 2.10 2002 9.52 Ki=0.3nM // 1m4h.pdf (8-mer) +1ms6 1.90 2003 9.52 Kd=0.3nM // 1ms6.pdf (BLN) +1re8 2.10 2004 9.52 Ki=0.3nM // 1re8.pdf (BD2) +1vij 2.40 1999 9.52 IC50=0.3nM // 1vij.pdf (BAY) +1vik 2.40 1998 9.52 IC50=0.3nM // 1vik.pdf (BAY) +2ax9 1.65 2005 9.52 Ki=0.3nM // 2ax9.pdf (BHM) +2bys 2.05 2005 9.52 Kd=0.3nM // 2bys.pdf (LOB) +2g94 1.86 2006 9.52 Ki=0.3nM // 2g94.pdf (ZPQ) +2gvj 2.10 2006 9.52 Ki=0.3nM // 2gvj.pdf (DGB) +2hoc 2.10 2006 9.52 Ki=0.3nM // 2hoc.pdf (1CN) +2hog 1.90 2007 9.52 IC50=0.3nM // 2hog.pdf (710) +2pvw 1.71 2007 9.52 IC50=0.3nM // 2or4.pdf (G88) +2q6b 2.00 2007 9.52 IC50=0.3nM // 2q6b.pdf (HR2) +2z7r 2.00 2008 9.52 IC50=0.3nM // 2z7q.pdf (STU) +3fv3 1.85 2009 9.52 Ki=0.3nM // 3fv3.pdf (6-mer) +3g0w 1.95 2009 9.52 Ki=0.3nM // 3g0w.pdf (LGB) +3g5k 1.70 2009 9.52 Ki=0.3nM // 3g5k.pdf (BB2) +3m8q 2.70 2010 9.52 IC50=0.3nM // 3m8p.pdf (DJZ) +3u0t 2.50 2012 9.52 Kd=0.3nM // 3u0t.pdf (11-mer) +3v8t 2.00 2012 9.52 IC50=0.3nM // 3v5j.pdf (477) +3wym 2.00 2014 9.52 IC50=0.30nM // 3wym.pdf (3K9) +4dve 2.09 2012 9.52 Kd=0.3nM // 4dve.pdf (BTN) +4ewh 2.50 2012 9.52 Ki=0.3nM // 4ewh.pdf (T77) +4ivd 1.93 2013 9.52 Ki=0.3nM // 4iva.pdf (15T) +4ty7 2.09 2014 9.52 Ki=0.3nM // 4ty6.pdf (39F) +4wtu 1.85 2015 9.52 IC50=0.3nM // 4wtu.pdf (3UT) +4xj0 2.58 2015 9.52 Ki=0.3nM // 4xj0.pdf (41B) +4y73 2.14 2015 9.52 IC50=0.3nM // 4y73.pdf (XPY) +1g52 1.80 2000 9.54 Kd=0.29nM // 1g52.pdf (F2B) +1lhe 2.25 1996 9.54 Ki=0.29nM // 1lhe.pdf (DI3) +2pog 1.84 2007 9.54 Ki=0.29nM // 2pog.pdf (WST) +2yit 2.20 2011 9.54 IC50=0.29nM // 2yiq.pdf (YIT) +3ppm 1.78 2011 9.54 Ki=0.29nM // 3ppm.pdf (JG1) +3pr0 2.20 2011 9.54 Ki=0.29nM // 3ppm.pdf (JG1) +3wt5 1.90 2014 9.54 IC50=0.29nM // 3wt5.pdf (YA1) +4afh 1.88 2012 9.54 Ki=0.29nM // 4afg.pdf (L0B) +1dmp 2.00 1997 9.55 Ki=0.28nM // 1dmp.pdf (450) +1ws1 2.00 2005 9.55 Ki=0.28nM // 1ws1.pdf (BB2) +2jj3 2.28 2007 9.55 Ki=0.28nM // 2jj3.pdf (JJ3) +4eox 1.78 2012 9.55 IC50=0.28nM // 4eox.pdf (0S5) +4fcd 2.02 2012 9.55 IC50=0.28nM // 4fcb.pdf (0T6) +4gr0 1.50 2013 9.55 Ki=0.28nM // 4gql.pdf (R4B) +4wkp 1.58 2015 9.55 Ki=0.28nM // 4wkn.pdf (3QA) +4iax 1.90 2013 9.56 Kd=0.273nM // 4iaw.pdf (LIZ) +1i37 2.00 2001 9.57 Ki=0.27nM // 1i37.pdf (DHT) +1o86 2.00 2003 9.57 Ki=0.27nM // 1o86.pdf (LPR) +1so2 2.40 2004 9.57 IC50=0.27nM // 1so2.pdf (666) +2z4o 1.60 2008 9.57 Ki=0.27nM // 2qci.pdf (065) +4ax9 1.90 2012 9.57 Ki=0.27nM // 4ax9.pdf (N5N) +4ea3 3.01 2012 9.57 IC50=0.27nM // 4ea3.pdf (0NN) +4lsj 2.35 2014 9.57 Ki=0.268nM // 4lsj.pdf (LSJ) +1qku 3.20 2000 9.59 Kd=0.26nM // 1qku.pdf (EST) +4gql 1.15 2013 9.59 Ki=0.26nM // 4gql.pdf (R47) +4mc6 1.31 2014 9.59 Ki=0.26nM // 4mc6.pdf (23K) +5cjf 1.83 2015 9.59 Ki=0.26nM // 5cjf.pdf (520) +1o45 1.80 2004 9.60 IC50=0.25nM // 1o45.pdf (687) +1snk 2.40 2004 9.60 IC50=0.25nM // 1snk.pdf (MYE) +3ert 1.90 1999 9.60 Ki=0.249nM // 3ert.pdf (OHT) +4gqp 2.00 2013 9.60 Kd=0.25nM // 4gqp.pdf (B40) +2qky 3.10 2008 9.61 Kd=0.247nM // 2qky.pdf (13Z) +3uzc 3.34 2012 9.61 Kd=0.248nM // 3uza.pdf (T4E) +1lhd 2.35 1996 9.62 Ki=0.24nM // 1lhd.pdf (DI2) +3oad 2.17 2010 9.62 IC50=0.24nM // 3oad.pdf (LPO) +3orn 2.80 2011 9.62 Kd=0.24nM // 3orn.pdf (3OR) +3s56 1.88 2012 9.62 Ki=0.24nM // 3s43.pdf (ROC) +7hvp 2.40 1993 9.62 Ki=0.24nM // 7hvp.pdf (10-mer) +4iaw 2.40 2013 9.63 Kd=0.234nM // 4iaw.pdf (LIZ) +1i7m 2.24 2001 9.64 IC50=0.23nM // 1i7m.pdf (_CG) +1if8 1.94 2001 9.64 Kd=230pM // 1if8.pdf (SBS) +2zx8 2.33 2009 9.64 Ki=231.4pM // 2zwz.pdf (ZX8) +3eky 1.80 2009 9.64 Kd=0.23nM // 3ekp.pdf (DR7) +3el1 1.70 2009 9.64 Kd=0.23nM // 3ekp.pdf (DR7) +3s53 1.50 2012 9.64 Ki=0.23nM // 3s43.pdf (017) +3s54 1.42 2012 9.64 Ki=0.23nM // 3s43.pdf (017) +4b7r 1.90 2012 9.64 Ki=0.23nM // 4b7j.pdf (G39) +3pe1 1.60 2011 9.65 Ki=0.223nM // 3pe1.pdf (3NG) +3o9l 2.40 2011 9.66 IC50=0.22nM // 3o9l.pdf (LPN) +4acg 2.60 2012 9.66 Ki=0.22nM // 4acc.pdf (6LQ) +3c45 2.05 2008 9.68 IC50=0.21nM // 3c43.pdf (317) +3dp9 2.30 2009 9.68 Kd=208pM // 3dp9.pdf (BIG) +4zip 1.11 2015 9.68 Ki=0.21nM // 4zip.pdf (G64) +5awj 2.20 2015 9.68 IC50=0.21nM // 5awj.pdf (YSL) +1a7x 2.00 1998 9.70 Kd=0.2nM // 1a7x.pdf (FKA) +1bnu 2.15 1999 9.70 Kd=0.20nM // 1bnu.pdf (AL3) +1df8 1.51 2000 9.70 Kd=0.20nM // 1df8.pdf (BTN) +1eby 2.29 2002 9.70 Ki=0.20nM // 1eby.pdf (BEB) +1fkb 1.70 1993 9.70 Kd=0.2nM // 1fkb.pdf (RAP) +1jik 2.80 2001 9.70 IC50=0.2nM // 1jik.pdf (545) +1mrw 2.00 2003 9.70 Kd=0.2nM // 1mrw.pdf (K57) +1tyn 2.00 1995 9.70 Ki=0.2nM // 1tyn.pdf (CTA) +1vsn 2.00 2007 9.70 IC50=0.2nM // 1vsn.pdf (NFT) +2jbj 2.19 2006 9.70 Ki=0.2nM // 2jbj.pdf (G88) +2ofv 2.00 2007 9.70 IC50=0.2nM // 2ofv.pdf (242) +2vh6 1.95 2008 9.70 Ki=0.2nM // 2vh6.pdf (GSV) +3bwf 2.35 2008 9.70 IC50=200pM // 3bwf.pdf (DWC) +3drp 2.60 2008 9.70 IC50=0.2nM // 3drp.pdf (R8E) +3eyd 2.30 2009 9.70 Ki=0.2nM // 3eyd.pdf (BE8) +3g6z 2.00 2009 9.70 IC50=0.2nM // 3g6z.pdf (A7T) +3i06 1.10 2009 9.70 IC50=0.2nM // 3i06.pdf (QL2) +3imy 2.55 2009 9.70 Kd=0.2nM // 3imy.pdf (B72) +3kmm 2.80 2010 9.70 Kd=0.2nM // 3kmm.pdf (LHL) +3n5k 2.20 2011 9.70 IC50=0.2nM // 3n5k.pdf (TG1) +3nmq 2.20 2010 9.70 Ki=0.2nM // 3nmq.pdf (7PP) +3sm2 1.75 2011 9.70 Ki=0.2nM // 3slz.pdf (478) +3w54 2.30 2013 9.70 IC50=0.2nM // 3vva.pdf (RNB) +4bti 2.29 2013 9.70 IC50=0.2nM // 4bti.pdf (7R9) +4cd0 2.23 2014 9.70 Ki=0.2nM // 4ccb.pdf (AWJ) +4cmt 1.73 2014 9.70 Ki<0.2nM // 4cli.pdf (GWH) +4cmu 1.80 2014 9.70 Ki<0.2nM // 4cli.pdf (IV7) +4e3m 1.44 2012 9.70 Ki=0.2nM // 4e3i.pdf (0ND) +4fk6 2.20 2012 9.70 Ki=0.2nM // 4fk6.pdf (0UJ) +4m1j 1.80 2013 9.70 Ki=0.20nM // 4m1j.pdf (B0S) +4mib 2.30 2014 9.70 IC50=0.2nM // 4mia.pdf (28M) +4na7 2.80 2014 9.70 Ki=0.20nM // 4na7.pdf (1T5) +4q1n 2.09 2014 9.70 IC50=0.2nM // 4pyv.pdf (2Y9) +4qab 2.98 2014 9.70 Kd=0.2nM // 4qaa.pdf (KK2) +4v05 2.57 2014 9.70 Kd=0.2nM // 4uxq.pdf (66T) +5agv 1.93 2015 9.70 Kd=0.2nM // 5agu.pdf (11-mer) +4crl 2.40 2015 9.71 Kd=195pM // 4crl.pdf (C1I) +1z6e 1.80 2006 9.72 Ki=0.19nM // 1z6e.pdf (IK8) +2i0g 2.50 2006 9.72 Ki=0.19nM // 2i0g.pdf (I0G) +3elm 1.90 2009 9.72 Ki=0.19nM // 3elm.pdf (24F) +3fuc 1.45 2009 9.72 Kd=190pM // 3fuc.pdf (9D9&9DG) +4lrh 2.80 2013 9.72 Kd=0.19nM // 4lrh.pdf (FOL) +4wkn 2.00 2015 9.72 Ki=0.19nM // 4wkn.pdf (TDI) +5bvf 1.90 2015 9.72 IC50=0.19nM // 5bvd.pdf (4VJ) +1d2s 1.55 2000 9.74 Kd=0.182nM // 1d2s.pdf (DHT) +1nh0 1.03 2004 9.74 Ki=0.18nM // 1nh0.pdf (5-mer) +2g00 2.10 2006 9.74 Ki=0.18nM // 2g00.pdf (4QC) +3dk1 1.07 2009 9.74 Ki=0.18nM // 3dk1.pdf (G05) +3e8r 1.90 2008 9.74 Ki=0.18nM // 3e8r.pdf (615) +3p3g 1.65 2011 9.74 Ki=180pM // 3p3c.pdf (3P3) +4b7q 2.73 2012 9.74 Ki=0.18nM // 4b7j.pdf (ZMR) +4u7q 1.70 2015 9.74 Ki=180pM // 4u7q.pdf (3EM) +3pe2 1.90 2011 9.76 Ki=0.175nM // 3pe1.pdf (E1B) +2yir 2.10 2011 9.77 IC50=0.17nM // 2yiq.pdf (YIR) +3ggu 1.80 2009 9.77 Ki=170pM // 3ggt.pdf (017) +456c 2.40 1999 9.77 Ki=0.17nM // 456c.pdf (345) +4x24 1.50 2015 9.78 Ki=166pM // 4wkb.pdf (TDI) +1bnt 2.15 1999 9.80 Kd=0.16nM // 1bnt.pdf (AL2) +1h1b 2.00 2002 9.80 Ki=0.16nM // 1h1b.pdf (151) +1nlj 2.40 2003 9.80 Ki=0.16nM // 1nlj.pdf (2CA) +1tbz 2.30 1998 9.80 Ki=0.16nM // 1tbz.pdf (4-mer) +2fb8 2.90 2006 9.80 Kd=0.16nM // 2fb8.pdf (215) +3e7b 1.70 2008 9.80 IC50=0.16nM // 3e7a.pdf (E7B) +3lxk 2.00 2010 9.80 Kd=0.16nM // 3lxk.pdf (MI1) +3nuo 1.35 2010 9.80 Ki=0.16nM // 3nu3.pdf (478) +4yur 2.65 2015 9.80 Ki=0.16nM // 4yur.pdf (4J7) +5bvd 1.90 2015 9.80 IC50=0.16nM // 5bvd.pdf (4VF) +1pvn 2.00 2003 9.82 Ki=0.15nM // 1pvn.pdf (MZP) +1zsr 2.06 2006 9.82 Ki=0.15nM // 1zsr.pdf (6-mer) +3ah8 2.90 2010 9.82 IC50=0.15nM // 3ah8.pdf (9-mer) +3m36 2.15 2010 9.82 Ki=0.15nM // 3m35.pdf (M35) +3nu3 1.02 2010 9.82 Ki=0.15nM // 3nu3.pdf (478) +4amz 2.00 2012 9.82 Ki=0.15nM // 4amy.pdf (2P4) +4ear 1.70 2013 9.82 Kd=151pM // 4ear.pdf (IM5) +4eb8 2.30 2013 9.82 Ki=151pM // 4ear.pdf (IM5) +4wup 1.75 2015 9.82 Kd=0.15nM // 4wr7.pdf (3UF) +4xtz 1.90 2015 9.82 Kd=0.153nM // 4xtv.pdf (594) +4zo5 2.50 2015 9.82 Ki=0.15nM // 4zo5.pdf (4Q0) +2xef 1.59 2010 9.84 Ki=0.145nM // 2xef.pdf (AR8) +2std 2.10 1999 9.85 Ki=0.14nM // 2std.pdf (CRP) +2ycq 2.05 2011 9.85 IC50=0.14nM // 2xk9.pdf (UPX) +3kdb 1.66 2010 9.85 Kd=0.14nM // 3kdb.pdf (006) +3rdo 1.40 2011 9.85 Kd=0.14nM // 3rdo.pdf (BTN) +3sud 1.96 2012 9.85 Ki=0.14nM // 3su0.pdf (SUE) +1a52 2.80 1998 9.86 Ki=0.138nM // 1a52.pdf (EST) +1a42 2.25 1999 9.89 Kd=0.13nM // 1a42.pdf (BZO) +1bn3 2.20 1999 9.89 Kd=0.13nM // 1bn3.pdf (AL6) +1e66 2.10 2001 9.89 Ki=0.13nM // 1e66.pdf (HUX) +1ouk 2.50 2003 9.89 IC50=0.13nM // 1ouk.pdf (084) +1yt7 2.30 2005 9.89 IC50=0.13nM // 1yt7.pdf (3FC) +2drc 1.90 1994 9.89 Kd=0.13nM // 2drc.pdf (MTX) +3erd 2.03 1999 9.90 Ki=0.126nM // 3erd.pdf (DES) +1hxb 2.30 1997 9.92 Ki=0.12nM // 1hxb.pdf (5-mer) +1nfs 1.96 2003 9.92 Kd<0.12nM // 1nfs.pdf (DED) +1zsf 1.98 2006 9.92 Ki=0.12nM // 1zsf.pdf (6-mer) +2vnp 2.19 2008 9.92 Ki=0.12nM // 2vnp.pdf (DED) +3bi1 1.50 2008 9.92 IC50=0.12nM // 3bhx.pdf (MPE) +3ies 2.00 2010 9.92 Kd=120pM // 3ies.pdf (M24) +3rlb 2.00 2011 9.92 Kd=120pM // 3rlb.pdf (VIB) +4hpy 1.50 2013 9.92 Kd=0.12nM // 4hpo.pdf (19-mer) +4qoc 1.70 2015 9.92 IC50=0.12nM // 4qoc.pdf (35T) +1hvl 1.80 1994 9.95 Ki=112pM // 1hvl.pdf (A76) +4hvb 2.35 2013 9.95 Ki=0.111nM // 4hvb.pdf (19P) +1bv9 2.00 1998 9.96 Ki=0.11nM // 1bv9.pdf (XV6) +1fjs 1.92 2000 9.96 Ki=0.11nM // 1fjs.pdf (Z34) +2xmy 1.90 2010 9.96 Ki=0.11nM // 2xmy.pdf (CDK) +4m8y 2.22 2014 9.96 Ki=0.11nM // 4m8x.pdf (KGQ) +1bnm 2.60 1999 10.00 Kd=0.10nM // 1bnm.pdf (AL8) +1bnn 2.30 1999 10.00 Kd=0.10nM // 1bnn.pdf (AL1) +1bxo 0.95 1998 10.00 Ki=0.10nM // 1bxo.pdf (PP7) +1d4h 1.81 2002 10.00 Ki=0.10nM // 1d4h.pdf (BEH) +1ec2 2.00 2002 10.00 Ki=0.10nM // 1ec2.pdf (BEJ) +1flr 1.85 1995 10.00 Kd=0.1nM // 1flr.pdf (FLU) +1fmb 1.80 1996 10.00 Ki=0.1nM // 1fmb.pdf (HYB) +1g37 2.00 2001 10.00 IC50=0.1nM // 1g37.pdf (110) +1g3m 1.70 2003 10.00 IC50=0.10nM // 1g3m.pdf (PCQ) +1gar 1.96 1995 10.00 Ki=100pM // 1gar.pdf (U89) +1igj 2.50 1993 10.00 Kd=0.1nM // 1igj.pdf (DGX) +1kv2 2.80 2002 10.00 Kd=0.1nM // 1kv2.pdf (B96) +1o5p NMR 2003 10.00 Kd=0.1nM // 1o5p.pdf (CHR) +1rjk 1.99 2004 10.00 Ki=0.1nM // 1rjk.pdf (VDZ) +1rwq 2.20 2004 10.00 IC50=0.1nM // 1rwq.pdf (5AP) +1sfi 1.65 1999 10.00 Ki=0.1nM // 1sfi.pdf (14-mer) +2ceo 2.80 2006 10.00 Kd=0.1nM // 2ceo.pdf (T44) +2ie4 2.60 2006 10.00 IC50=0.1nM // 2ie3.pdf (OKA) +2ll6 NMR 2012 10.00 Kd<0.1nM // 2ll6.pdf (17-mer) +2w16 2.71 2009 10.00 Kd=0.1nM // 2w16.pdf (8-mer) +2w3i 1.90 2009 10.00 IC50=0.1nM // 2w3i.pdf (L1C) +2xn7 1.43 2011 10.00 Kd<0.1nM // 2xn3.pdf (T44-F6Z) +2yex 1.30 2012 10.00 IC50=0.1nM // 2yer.pdf (YEX) +2zo3 1.70 2009 10.00 Ki=0.1nM // 2zc9.pdf (33U) +3c7p 1.70 2009 10.00 IC50=0.1nM // 3c7p.pdf (POF) +3e7a 1.63 2008 10.00 IC50=0.1nM // 3e7a.pdf (X9A) +3h5b 1.29 2009 10.00 Ki=0.099nM // 3h5b.pdf (031) +3kry 1.90 2010 10.00 IC50=0.1nM // 3kry.pdf (3KR) +3u0d 2.51 2011 10.00 Kd=0.101nM // 3tf6.pdf (DBH) +3vru 2.00 2012 10.00 IC50=0.10nM // 3vrt.pdf (YS3) +4eki 2.85 2012 10.00 Kd=0.10nM // 4ek9.pdf (0QK) +4fe6 2.00 2012 10.00 Ki<0.10nM // 4fe6.pdf (0TQ) +4hgc 1.29 2013 10.00 Ki=0.1nM // 4hgc.pdf (14-mer) +4ivc 2.35 2013 10.00 Ki=0.1nM // 4iva.pdf (1J6) +4lhv 1.95 2013 10.00 Kd=0.1nM // 4lhv.pdf (GDP) +4msg 1.80 2013 10.00 IC50=0.1nM // 4msg.pdf (2C6) +4mt9 2.00 2013 10.00 IC50=0.1nM // 4msg.pdf (2D6) +4oas 1.70 2014 10.00 IC50=0.10nM // 4oas.pdf (2SW) +4ode 1.80 2014 10.00 IC50=0.1nM // 4occ.pdf (2U0) +4odf 2.20 2014 10.00 IC50=0.1nM // 4occ.pdf (2U1) +4ogn 1.38 2014 10.00 IC50=0.1nM // 4occ.pdf (2U5) +4ogt 1.54 2014 10.00 IC50=0.1nM // 4occ.pdf (2U6) +4phw 2.50 2014 10.00 IC50=0.1nM // 4phw.pdf (2W1) +4ppb 2.82 2014 10.00 Ki=0.1nM // 4pp9.pdf (2VV) +4twp 2.40 2015 10.00 Ki=100pM // 4twp.pdf (AXI) +5agu 2.17 2015 10.00 Kd=0.1nM // 5agu.pdf (11-mer) +3mxe 1.85 2010 10.01 Ki=0.097nM // 3mxd.pdf (K54) +4heu 2.00 2012 10.01 IC50=0.097nM // 4heu.pdf (15J) +1ind 2.20 1993 10.05 Kd=0.09nM // 1ind.pdf (EOT) +1n4k 2.20 2002 10.05 Kd=0.09nM // 1n4k.pdf (I3P) +1nm6 1.80 2003 10.05 Ki=0.09nM // 1nm6.pdf (L86) +4rfm 2.10 2015 10.05 Ki=90pM // 4rfm.pdf (3P6) +3lzu 1.76 2010 10.06 Kd=0.087nM // 3lzs.pdf (017) +1sdu 1.25 2004 10.07 Ki=86pM // 1sdu.pdf (MK1) +3p0g 3.50 2011 10.08 Kd=84pM // 3p0g.pdf (P0G) +5ah2 2.13 2015 10.08 Kd=0.083nM // 5agu.pdf (11-mer) +3gws 2.20 2009 10.09 Kd=0.081nM // 3gws.pdf (T3) +1sr7 1.46 2004 10.10 Kd=0.08nM // 1sr7.pdf (MOF) +2o4j 1.74 2007 10.10 Ki=0.08nM // 2o4j.pdf (VD4) +2p16 2.30 2007 10.10 Ki=0.08nM // 2p16.pdf (GG2) +2w3k 2.05 2009 10.10 IC50=0.08nM // 2w3i.pdf (L1D) +3o57 2.00 2011 10.10 IC50=79.4pM // 3o56.pdf (ZG2) +4hra 3.15 2013 10.10 Ki=0.08nM // 4hra.pdf (EP6) +5axq 1.77 2015 10.10 IC50=0.080nM // 5axp.pdf (4LP) +1y6r 2.20 2005 10.11 Ki=77pM // 1y6r.pdf (MTM) +1pf7 2.60 2004 10.14 Ki=72pM // 1pf7.pdf (IMH) +1a5g 2.06 1998 10.15 Ki=0.071nM // 1a5g.pdf (3-mer) +2bq6 3.00 2006 10.15 Ki=0.07nM // 2bq6.pdf (IIB) +2r5d 1.66 2007 10.15 Kd=0.07nM // 2r3c.pdf (17-mer) +2xk9 2.35 2011 10.15 IC50=0.07nM // 2xk9.pdf (XK9) +3tge 1.96 2011 10.15 IC50=0.07nM // 3tge.pdf (TGE) +4f3k 1.85 2013 10.16 Ki=69.0pM // 4f1w.pdf (HCE) +3ps1 1.85 2011 10.17 Ki=67pM // 3ps1.pdf (ZH2) +3u8n 2.35 2011 10.17 Ki=0.067nM // 3u8j.pdf (09S) +4tmn 1.70 1989 10.17 Ki=0.068nM // 4tmn.pdf (4-mer) +4ww8 1.42 2015 10.17 Kd=0.067nM // 4wr7.pdf (VD9) +4ggz 1.75 2013 10.18 Kd=0.066nM // 4ggz.pdf (BTN) +1ie9 1.40 2001 10.19 Kd=0.065nM // 1ie9.pdf (VDX) +2qi3 1.95 2008 10.20 Ki=0.063nM // 2qhy.pdf (MZ5) +4m8x 2.05 2014 10.20 Ki=0.063nM // 4m8x.pdf (KGQ) +2qi7 1.85 2008 10.21 Ki=0.062nM // 2qhy.pdf (MZ9) +4ww6 1.06 2015 10.21 Kd=0.062nM // 4wr7.pdf (3TV) +1mzc 2.00 2003 10.22 IC50=0.06nM // 1mzc.pdf (BNE) +1xzx 2.50 2004 10.22 Kd=0.06nM // 1xzx.pdf (_T3) +2bcd 2.10 2006 10.22 IC50=0.06nM // 2bcd.pdf (MOQ) +3d7h 1.55 2008 10.22 IC50=0.06nM // 3d7d.pdf (YC2) +3l08 2.70 2010 10.22 Ki=60pM // 3l08.pdf (ZIG) +3t3c 2.10 2012 10.23 Ki=59pM // 3t3c.pdf (017) +1qbu 1.80 1997 10.24 Ki=0.058nM // 1qbu.pdf (846) +1ibc 2.73 1998 10.25 Ki=56pM // 1ibc.pdf (5-mer) +1rr6 2.50 2005 10.25 Kd=56pM // 1rr6.pdf (IMH) +1rt9 2.30 2005 10.25 Ki=56pM // 1rt9.pdf (IMH) +4an1 1.90 2012 10.26 Ki=0.055nM // 4amy.pdf (2P8) +2zx9 2.62 2009 10.27 Ki=54.2pM // 2zwz.pdf (ZX9) +1bv7 2.00 1998 10.30 Ki=0.05nM // 1bv7.pdf (XV6) +1c70 2.50 2000 10.30 Ki=0.05nM // 1c70.pdf (L75) +1hvs 2.25 1995 10.30 Ki=50pM // 1hvs.pdf (A77) +2p15 1.94 2007 10.30 Kd=50pM // 2p15.pdf (EZT) +3tki 1.60 2012 10.30 IC50=0.05nM // 3tkh.pdf (S25) +4e3n 1.49 2012 10.30 Ki=0.05nM // 4e3i.pdf (0NE) +4lmn 2.80 2013 10.30 Ki=0.05nM // 4lmn.pdf (EUI) +1nq0 2.40 2003 10.32 IC50=0.048nM // 1nq0.pdf (4HY) +4djq 1.40 2012 10.32 Ki=0.048nM // 4djo.pdf (M86) +1std 2.90 1995 10.33 Ki=47pM // 1std.pdf (BFS) +4std 2.15 1999 10.33 Ki=47pM // 4std.pdf (BFS) +1mnc 2.10 1995 10.34 IC50=0.046nM // 1mnc.pdf (PLH) +3i6o 1.17 2009 10.35 Ki=45pM // 3i6o.pdf (GR6) +4ngm 1.84 2014 10.35 Ki=0.0449nM // 4ngm.pdf (JB7) +4q1y 1.50 2015 10.35 Ki=45pM // 4q1w.pdf (017) +4lvt 2.05 2013 10.36 Ki=44pM // 4lvt.pdf (1XJ) +1c4u 2.10 2000 10.37 Ki=0.043nM // 1c4u.pdf (IH1) +4ynb 2.00 2015 10.37 Ki=0.043nM // 4wkn.pdf (4EH) +1kzk 1.09 2002 10.39 Ki=41pM // 1kzk.pdf (JE2) +1xm4 2.31 2004 10.39 IC50=0.041nM // 1xm4.pdf (PIL) +2ftd 2.55 2007 10.39 Ki=0.041nM // 2ftd.pdf (ILI) +1lhc 1.95 1996 10.40 Ki=0.04nM // 1lhc.pdf (DP7) +2jld 2.35 2008 10.40 IC50<0.04nM // 2jld.pdf (AG1) +4y8z 2.20 2015 10.40 Ki=0.04nM // 4y8z.pdf (4CE) +4oar 2.41 2014 10.42 IC50=38pM // 4oar.pdf (2S0) +4wt2 1.42 2014 10.42 Kd=38pM // 4wt2.pdf (3UD) +1eb1 1.80 2002 10.43 Ki=37pM // 1eb1.pdf (10-mer) +2qi4 1.80 2008 10.44 Ki=0.036nM // 2qhy.pdf (MZ6) +4ffs 1.90 2012 10.44 Kd=36pM // 4ffs.pdf (BIG) +2o4k 1.60 2006 10.46 Kd=35pM // 2o4k.pdf (DR7) +5dia 1.96 2015 10.46 Ki=0.035nM // 5dgz.pdf (5E6) +1msm 2.00 2003 10.48 Kd=33pM // 1msm.pdf (K64) +1ntk 2.60 2003 10.49 Kd=32pM // 1ntk.pdf (AY1) +2zx7 2.48 2009 10.49 Ki=32.2pM // 2zwz.pdf (ZX7) +5std 1.95 1999 10.49 Ki=32pM // 5std.pdf (UNN) +2o4s 1.54 2006 10.51 Kd=31pM // 2o4k.pdf (AB1) +1b8n 2.00 1999 10.52 Ki=30pM // 1b8n.pdf (IMG) +1if7 1.98 2001 10.52 Kd=30pM // 1if7.pdf (SBR) +1n46 2.20 2003 10.52 Ki=0.03nM // 1n46.pdf (PFA) +1xn2 1.90 2005 10.52 Ki=0.03nM // 1xn2.pdf (11-mer) +2f81 1.25 2006 10.52 Ki=0.03nM // 2f81.pdf (017) +2fzz 2.20 2006 10.52 Ki=0.03nM // 2fzz.pdf (5QC) +2ycf 1.77 2011 10.52 IC50=0.03nM // 2xk9.pdf (YCF) +3d4q 2.80 2008 10.52 IC50=0.03nM // 3d4q.pdf (SM5) +4yo8 2.10 2015 10.52 Ki=0.030nM // 4wkn.pdf (4EZ) +3vrv 1.90 2012 10.54 IC50=0.029nM // 3vrt.pdf (YSD) +1g2o 1.75 2001 10.55 Ki=28pM // 1g2o.pdf (IMH) +1n43 1.89 2003 10.55 Kd~28pM // 1n43.pdf (BTN) +4djp 1.40 2012 10.55 Ki=0.028nM // 4djo.pdf (M73) +1oxg 2.20 2004 10.57 Ki=0.027nM // 1oxg.pdf (14-mer) +1qbr 1.80 1997 10.57 Ki=0.027nM // 1qbr.pdf (638) +2qi6 1.85 2008 10.57 Ki=0.027nM // 2qhy.pdf (MZ8) +4xtx 2.30 2015 10.57 Kd=0.027nM // 4xtv.pdf (590) +3djk 1.00 2008 10.59 Ki=26pM // 3djk.pdf (G55) +3ekt 1.97 2009 10.59 Kd=26pM // 3ekp.pdf (017) +3lzv 2.15 2010 10.59 Kd=0.026nM // 3lzs.pdf (017) +2j4a 2.20 2007 10.60 IC50=0.025nM // 2j4a.pdf (OEF) +2zx6 2.42 2009 10.60 Ki=25.1pM // 2zwz.pdf (ZX6) +4uxl 2.40 2015 10.60 Ki<0.025nM // 4uxl.pdf (5P8) +1qbt 2.10 1997 10.62 Ki=0.024nM // 1qbt.pdf (146) +2xei 1.69 2010 10.62 Ki=0.024nM // 2xef.pdf (ARK) +4lch 1.60 2013 10.62 Ki=24pM // 4lcf.pdf (1WN) +1b8o 1.50 1999 10.64 Ki=23pM // 1b8o.pdf (IMH) +1dif 1.70 1996 10.66 Ki=22pM // 1dif.pdf (A85) +1xon 1.72 2004 10.68 IC50=0.021nM // 1xon.pdf (PIL) +3cs7 2.20 2008 10.68 Ki=21pM // 3cs7.pdf (LG0) +2pk5 1.90 2007 10.70 Kd=20pM // 2pk5.pdf (075) +2wva 2.20 2010 10.70 Kd=20pM // 2wva.pdf (TPU) +2xeg 1.59 2010 10.70 Ki=0.020nM // 2xef.pdf (CI9) +3myg 2.40 2010 10.70 Kd=0.02nM // 3myg.pdf (EML) +3o9a 1.90 2011 10.70 Ki=20pM // 3o99.pdf (K14) +4agc 2.00 2012 10.70 Ki=0.020nM // 4ag8.pdf (AXI) +4an0 2.20 2012 10.70 Ki=0.02nM // 4amy.pdf (2P6) +5alb 2.16 2015 10.71 Kd=19.6pM // 5alb.pdf (TIQ) +2o4p 1.80 2006 10.72 Kd=19pM // 2o4k.pdf (TPV) +2wzy 2.51 2010 10.72 Kd=19pM // 2wzy.pdf (SQX) +3o9d 1.85 2011 10.72 Ki=19pM // 3o99.pdf (K19) +7std 1.80 1999 10.72 Ki=19pM // 7std.pdf (INY) +4gid 2.00 2012 10.77 Ki=0.017nM // 4gid.pdf (0GH) +4omc 2.30 2014 10.78 Ki=16.7pM // 4omc.pdf (5-mer) +1c4v 2.10 2000 10.80 Ki=0.016nM // 1c4v.pdf (IH2) +2ajd 2.56 2006 10.80 Ki=16pM // 2ajd.pdf (BPR) +3gi4 1.85 2010 10.80 Ki=16pM // 3gi4.pdf (K60) +4hla 1.95 2013 10.80 Ki=16pM // 4hla.pdf (017) +5c1m 2.10 2015 10.80 Ki=16pM // 5c1m.pdf (4VO) +1ebg 2.10 1995 10.82 Ki=15pM // 1ebg.pdf (PAH) +1els 2.40 1994 10.82 Ki=15pM // 1els.pdf (PAH) +1hxw 1.80 1998 10.82 Ki=15pM // 1hxw.pdf (RIT) +3o99 1.95 2011 10.82 Ki=15pM // 3o99.pdf (K13) +4amy 2.00 2012 10.82 Ki=0.015nM // 4amy.pdf (2P2) +2qi5 1.85 2008 10.85 Ki=0.014nM // 2qhy.pdf (MZ7) +3ggv 3.09 2009 10.85 Ki=0.014nM // 3gga.pdf (GGV) +3i7e 1.70 2009 10.85 Ki=14pM // 3i6o.pdf (DJR) +2pk6 1.45 2007 10.89 Kd=13pM // 2pk5.pdf (O33) +4i8w 1.96 2013 10.90 Ki=12.7pM // 4hla.pdf (G07) +1hvi 1.80 1994 10.92 Ki=12pM // 1hvi.pdf (A77) +3utu 1.55 2012 10.92 Ki=0.012nM // 3utu.pdf (1TS) +1hvk 1.80 1994 10.96 Ki=11pM // 1hvk.pdf (A79) +1m7y 1.60 2002 10.96 Kd=0.011nM // 1m7y.pdf (PPG) +1n9m 1.60 2003 10.96 Kd~11pM // 1n9m.pdf (BTN) +2jb6 2.85 2008 10.96 Kd=11pM // 2jb5.pdf (TSC) +3lzs 1.95 2010 10.96 Kd=0.0109nM // 3lzs.pdf (017) +1dis NMR 1995 11.00 Ki<0.01nM // 1dis.pdf (BDM) +1swp 2.00 1999 11.00 Kd~10pM // 1swp.pdf (BTN) +4ase 1.83 2012 11.00 Ki=0.01nM // 4ag8.pdf (AV9) +4kb9 1.29 2013 11.00 Ki=0.01nM // 4kb9.pdf (G79) +4man 2.07 2014 11.00 Ki<0.01nM // 4man.pdf (1Y1) +4qvx 2.10 2015 11.00 Ki<0.01nM // 4qvx.pdf (3CQ) +5bs4 1.29 2015 11.00 Kd=0.0099nM // 5bry.pdf (4UX) +5bve 2.00 2015 11.00 IC50=0.010nM // 5bvd.pdf (4VG) +1dqx 2.40 2000 11.05 Ki=9pM // 1dqx.pdf (BMP) +1q84 2.45 2004 11.05 Ki=8900fM // 1q84.pdf (TZ4) +4i8z 1.75 2013 11.05 Ki=8.9pM // 4hla.pdf (G08) +5dgw 1.62 2015 11.05 Ki=0.009nM // 5dgu.pdf (5B5) +1eix 2.50 2000 11.06 Ki=8.8pM // 1eix.pdf (BMQ) +1jjk 3.00 2001 11.06 Ki=8.8pM // 1jjk.pdf (BMP) +1lor 1.60 2002 11.06 Ki=8.8pM // 1lor.pdf (BMP) +1x1z 1.45 2005 11.06 Ki=8.8pM // 1x1z.pdf (BMP) +3k8o 2.40 2010 11.07 Kd=8.6pM // 3k8o.pdf (229) +4x3r 1.86 2015 11.07 Ki=8.6pM // 4x3r.pdf (686) +5c2h 2.09 2015 11.09 Ki=8.2pM // 5c1w.pdf (4XU) +1d4y 1.97 1999 11.10 Ki=0.008nM // 1d4y.pdf (TPV) +3gwt 1.75 2010 11.10 IC50=7.94pM // 3gwt.pdf (066) +3std 1.65 1999 11.11 Ki=7.7pM // 3std.pdf (MQ0) +1mq6 2.10 2003 11.15 Ki=7pM // 1mq6.pdf (XLD) +3m9f 1.80 2010 11.15 IC50=0.007nM // 3m9f.pdf (595) +4q1x 1.90 2015 11.15 Ki=7pM // 4q1w.pdf (017) +2i4v 1.50 2007 11.20 Ki=6.3pM // 2i4d.pdf (DJR) +1sme 2.70 1997 11.22 Ki=6pM // 1sme.pdf (IHN) +3gi5 1.80 2010 11.22 Ki=6pM // 3gi4.pdf (K62) +3gi6 1.84 2010 11.22 Ki=6pM // 3gi4.pdf (D78) +5dwr 2.00 2015 11.22 Ki=6pM // 5dwr.pdf (5H7) +3ok9 1.27 2010 11.23 Ki=5.9pM // 3ok9.pdf (G52) +4u8w 1.30 2014 11.24 Ki=5.8pM // 4u8w.pdf (G10) +1hpx 2.00 1996 11.26 Ki=5.5pM // 1hpx.pdf (KNI) +4ryd 2.15 2015 11.26 Ki=5.5pM // 4ryd.pdf (5-mer) +3k8q 2.50 2010 11.28 Kd=5.2pM // 3k8q.pdf (22A) +1mau 2.15 2003 11.30 Kd=5pM // 1mau.pdf (ATP) +1pro 1.80 1996 11.30 Ki=5pM // 1pro.pdf (A88) +2q5k 1.95 2007 11.30 Ki=5pM // 2q54.pdf (AB1) +2xpk 2.40 2011 11.30 Ki=0.005nM // 2xpk.pdf (Z0M) +3o9e 1.50 2011 11.30 Ki=5pM // 3o99.pdf (A60) +3st5 1.45 2011 11.30 Ki=5pM // 3st5.pdf (G89) +4f2w 2.00 2013 11.30 Ki=5.0pM // 4f1w.pdf (TDI) +1nl6 2.80 2003 11.32 Ki=4.8pM // 1nl6.pdf (750) +4gbd 1.98 2013 11.32 Ki=0.0048nM // 4gbd.pdf (MCF) +2x00 2.40 2010 11.33 Kd=4.7pM // 2wzy.pdf (GYN) +2j62 2.26 2007 11.34 Ki=4.6pM // 2j62.pdf (GSZ) +2hb3 1.35 2006 11.35 Ki=4.5pM // 2hb3.pdf (GRL) +5dgu 1.22 2015 11.35 Ki=0.0045nM // 5dgu.pdf (5B7) +1hvj 2.00 1994 11.40 Ki=4pM // 1hvj.pdf (A78) +2i0a 1.80 2006 11.40 Ki=4pM // 2i0a.pdf (MUI) +3wv1 1.98 2015 11.41 IC50=0.0039nM // 3wv1.pdf (WHH) +1lyb 2.50 1994 11.42 Ki=3.8pM // 1lyb.pdf (6-mer) +4ocx 2.39 2014 11.44 Kd~3.6pM // 4ocx.pdf (MT1) +4djo 1.78 2012 11.52 Ki=3pM // 4djo.pdf (MK5) +4djr 1.55 2012 11.52 Ki=0.003nM // 4djo.pdf (0KJ) +4k1b 2.08 2013 11.52 Ki=0.003nM // 4k0y.pdf (1OC) +6cpa 2.00 1991 11.52 Ki=3pM // 6cpa.pdf (ZAF) +3qaa 1.40 2011 11.54 Ki=2.9pM // 3qaa.pdf (G04) +2i4u 1.50 2007 11.57 Ki=2.7pM // 2i4d.pdf (DJR) +4ll3 1.95 2014 11.57 Kd=2.7pM // 3ttp.pdf (017) +4wkb 1.37 2015 11.57 Ki=2.7pM // 4wkb.pdf (TDI) +1akv 2.00 1998 11.59 Kd=0.0026nM // 1akv.pdf (FMN sq) +2i4w 1.55 2007 11.59 Ki=2.6pM // 2i4d.pdf (KGQ) +2i4d 1.50 2007 11.68 Ki=2.1pM // 2i4d.pdf (QFI) +4jn2 1.71 2013 11.68 Kd=2.1pM // 4jn1.pdf (4CC) +1y6q 2.20 2005 11.70 Ki=2pM // 1y6q.pdf (TDI) +2fv5 2.10 2006 11.70 Kd<2pM // 2fv5.pdf (541) +4q1w 1.85 2015 11.70 Ki=2pM // 4q1w.pdf (017) +4wr7 1.50 2015 11.70 Kd=0.002nM // 4wr7.pdf (3TV) +2i4x 1.55 2007 11.72 Ki=1.9pM // 2i4d.pdf (KGQ) +4dfg 1.23 2012 11.74 Ki=1.8pM // 4dfg.pdf (0JV) +1duv 1.70 2000 11.80 Kd=1.6pM // 1duv.pdf (PSQ) +3o9i 1.45 2011 11.82 Ki=1.5pM // 3o99.pdf (A61) +4f3c 1.93 2013 11.82 Ki=1.5pM // 4f1w.pdf (BIG) +5bry 1.34 2015 11.82 Ki=0.0015nM // 5bry.pdf (4UY) +1sl3 1.81 2004 11.85 Ki=1.4pM // 1sl3.pdf (170) +1mui 2.80 2002 11.89 Ki=1.3pM // 1mui.pdf (AB1) +1ctu 2.30 1995 11.92 Ki=1.2pM // 1ctu.pdf (ZEB) +1agm 2.30 1994 12.00 Ki=1pM // 1agm.pdf (ACR) +1gah 2.00 1996 12.00 Ki=1pM // 1gah.pdf (ACR) +1lf9 2.20 2003 12.00 Ki=1pM // 1lf9.pdf (ACR) +1swk 2.00 1999 12.00 Kd~1pM // 1swk.pdf (BTN) +1swn 2.20 1999 12.00 Kd~1pM // 1swn.pdf (BTN) +4n70 2.10 2013 12.00 Ki=1pM // 4n70.pdf (2HX) +3o9c 1.85 2011 12.05 Ki=0.9pM // 3o99.pdf (K20) +2i0d 1.95 2006 12.10 Ki=0.8pM // 2i0d.pdf (MUT) +3o9h 1.70 2011 12.10 Ki=0.8pM // 3o99.pdf (K2E) +1ndj 1.81 2003 12.16 Kd~0.69pM // 1ndj.pdf (BTN) +3o9b 1.50 2011 12.30 Ki=0.5pM // 3o99.pdf (K2A) +3o9g 1.65 2011 12.30 Ki=0.5pM // 3o99.pdf (F53) +2zx5 2.65 2009 12.33 Kd=0.469pM // 2zwz.pdf (ZX5) +1q83 2.65 2004 12.39 Ki=410fM // 1q83.pdf (TZ5) +2xup 2.70 2010 12.39 Kd=0.41pM // 2xup.pdf (TZ5) +4wkc 1.64 2015 12.68 Ki=0.21pM // 4wkb.pdf (BIG) +3o9f 1.70 2011 12.70 Ki=0.2pM // 3o99.pdf (K2D) +1rbo 2.30 1997 12.72 Kd=0.19pM // 1rbo.pdf (CAP) +1a4m 1.95 1998 13.00 Ki~0.1pM // 1a4m.pdf (PRH) +2ada 2.40 1995 13.00 Ki=0.1pM // 2ada.pdf (HPR) +2c1q 2.10 2007 13.00 Kd=0.1pM // 2c1q.pdf (BTN) +2f01 0.85 2005 13.00 Kd=0.1pM // 2f01.pdf (BTN) +2gh7 1.00 2006 13.00 Kd=0.1pM // 2gh7.pdf (BTN) +2uyw 1.70 2008 13.00 Kd=0.1pM // 2uyw.pdf (BTN) +1stp 2.60 1992 13.40 Kd=40fM // 1stp.pdf (BTN) +1eol 2.10 2000 13.42 Ki=38fM // 1eol.pdf (14-mer) +1eoj 2.10 2000 13.77 Ki=17fM // 1eoj.pdf (13-mer) +1amn 2.80 1996 13.82 Ki=15fM // 1amn.pdf (NAF) +7cpa 2.00 1994 13.96 Ki=11fM // 7cpa.pdf (FVF) +2xuf 2.55 2010 14.39 Kd=4.1fM // 2xud.pdf (TZ4) +1avd 2.70 1994 15.00 Kd=1fM // 1avd.pdf (BTN) +2xui 2.60 2010 15.00 Kd=1.0fM // 2xud.pdf (TZ5) +2avi 3.00 1993 15.22 Kd=0.6fM // 2avi.pdf (BTN) diff --git a/UltraFlow/data/INDEX_general_PL_data.2020 b/UltraFlow/data/INDEX_general_PL_data.2020 new file mode 100644 index 0000000000000000000000000000000000000000..7de55b6c809f9e7ae9cf90d712ae9f0f989472de --- /dev/null +++ b/UltraFlow/data/INDEX_general_PL_data.2020 @@ -0,0 +1,19449 @@ +# ============================================================================== +# List of protein-ligand complexes with known binding data in PDBbind v.2020 +# 19443 protein-ligand complexes in total, sorted by binding data +# Latest update: July 2021 +# PDB code, resolution, release year, -logKd/Ki, Kd/Ki, reference, ligand name +# ============================================================================== +3zzf 2.20 2012 0.40 Ki=400mM // 3zzf.pdf (NLG) +3gww 2.46 2009 0.45 IC50=355mM // 3gwu.pdf (SFX) +1w8l 1.80 2004 0.49 Ki=320mM // 1w8l.pdf (1P3) +3fqa 2.35 2009 0.49 IC50=320mM // 3fq7.pdf (GAB&PMP) +1zsb 2.00 1996 0.60 Kd=250mM // 1zsb.pdf (AZM) +6h9v 1.52 2019 0.66 Kd=220mM // 6h9v.pdf (MFU) +4obv 2.84 2014 0.75 Ki=178mM // 4obv.pdf (2SU) +1wkm 2.30 2005 0.82 Ki=150mM // 1wkm.pdf (MET) +3k41 1.90 2009 0.82 Kd=150mM // 3k41.pdf (M6D) +4eu3 1.58 2012 0.82 Ki=150mM // 4eu3.pdf (CIT) +2w97 2.29 2010 0.96 Kd=110mM // 2w97.pdf (GOL) +1p0y 2.55 2003 1.00 Ki=100.8mM // 1p0y.pdf (MLZ) +2b1r 2.20 2006 1.00 Ki=101mM // 2b1q.pdf (CBI) +2d2v 2.50 2006 1.00 Ki=100mM // 2b1q.pdf (MAL) +1aw1 2.70 1998 1.05 Ki=89mM // 1aw1.pdf (PGA) +1maw 3.00 2003 1.10 Kd=80mM // 1maw.pdf (ATP) +3fl9 2.40 2009 1.11 IC50=77.2mM // 3fl8.pdf (TOP) +5eb2 2.71 2016 1.11 Kd=76.9mM // 5eb1.pdf (TRP) +4lh2 1.67 2013 1.24 Ki=58mM // 4lh2.pdf (SIN) +4to8 2.10 2014 1.24 IC50=56.9mM // 4to8.pdf (FLC) +4fci 1.82 2012 1.26 Ki~55mM // 4fci.pdf (GPA) +4fck 1.90 2012 1.26 Ki~55mM // 4fci.pdf (GPA) +4clp 1.90 2014 1.27 Kd=54.2mM // 4clk.pdf (CMP) +1f9g 2.00 2001 1.28 Ki=53mM // 1f9g.pdf (ASC) +1a0t 2.40 1998 1.30 Kd=50mM // 1a0t.pdf (SUC) +1b74 2.30 2000 1.30 Ki=50mM // 1b74.pdf (DGN) +2fah 2.09 2006 1.30 Ki>50mM // 2fah.pdf (MLA) +5oxm 2.30 2018 1.30 Kd>50mM // 5oxk.pdf (2-mer) +2igw 1.78 2007 1.31 Kd=49mM // 2igv.pdf (2-mer) +5mnc 0.92 2017 1.31 Kd=48.5mM // 5mn1.pdf (ANL) +5mny 1.43 2017 1.31 Kd=48.5mM // 5mn1.pdf (WOT) +5moo 1.44 2017 1.31 Kd=48.5mM // 5mn1.pdf (WOT) +2vl1 2.15 2008 1.35 Ki=45mM // 2vl1.pdf (2-mer) +3nm6 1.60 2010 1.35 Kd=45mM // 3nm5.pdf (TRS) +1qpb 2.40 2000 1.36 Kd=44mM // 1qpb.pdf (PYM) +6k2n 1.80 2019 1.36 Kd=43.4mM // 6k2n.pdf (3-mer) +1hty 1.40 2002 1.40 IC50=40mM // 1hty.pdf (TRS) +1o4l 1.65 2004 1.40 IC50>40mM // 1o4l.pdf (CIT) +1o4m 1.60 2004 1.40 IC50>40mM // 1o4m.pdf (MLA) +1o4n 1.60 2004 1.40 IC50>40mM // 1o4n.pdf (OXD) +2hdq 2.10 2006 1.40 Ki=40mM // 2hdq.pdf (C21) +3eor 2.90 2009 1.40 Kd=40mM // 3elc.pdf (CFV) +3e81 1.63 2008 1.43 Ki=37mM // 3e81.pdf (SLB) +1ozv 2.65 2003 1.44 Ki=36.6mM // 1ozv.pdf (LYS) +1utp 1.30 2004 1.44 Kd=36mM // 1utp.pdf (PBN) +5eb3 2.40 2016 1.45 Kd=35.2mM // 5eb1.pdf (UEG) +1tnk 1.80 1994 1.49 Ki=32.5mM // 1tnk.pdf (PRA) +4bh4 1.90 2013 1.49 Kd=32mM // 4bgw.pdf (3-mer) +5vqe 1.89 2018 1.49 Kd=32mM // 5vqe.pdf (G2F) +4lh3 1.81 2013 1.52 Ki=30mM // 4lh2.pdf (GUA) +5ct1 2.00 2015 1.52 Kd=30.2mM // 5ct1.pdf (NHE) +5ele 1.60 2016 1.52 Kd>30mM // 5eld.pdf (5-mer) +3mwe 2.20 2010 1.54 Ki=29mM // 3mwd.pdf (TLA) +4amw 1.90 2013 1.55 Ki=28.3mM // 2x2i.pdf (5DI) +1iig 2.60 2001 1.57 Ki=27mM // 1iig.pdf (3PP) +3rup 1.99 2011 1.57 Ki=27.0mM // 3rup.pdf (ADP) +5cs5 1.90 2015 1.58 Kd=26.6mM // 5cs5.pdf (PIN) +5ofv 1.50 2017 1.58 Kd=26.2mM // 5ofv.pdf (9TZ) +2b1q 2.20 2006 1.59 Ki=26mM // 2b1q.pdf (TRE) +1w8m 1.65 2004 1.60 Ki=25mM // 1w8m.pdf (E1P) +3itc 1.70 2010 1.60 Ki=25mM // 3itc.pdf (CIT) +2it4 2.00 2007 1.62 Ki=24.1mM // 2it4.pdf (PPF) +5k5c 1.85 2017 1.62 IC50=24mM // 5jij.pdf (TRE) +1a7t 1.85 1998 1.64 Ki=23mM // 1a7t.pdf (MES) +4d63 2.20 2015 1.64 Kd~23mM // 4d62.pdf (SIA) +1hgj 2.70 1994 1.66 Kd=22mM // 1hgj.pdf (AMN) +1rdj 1.80 1996 1.66 Ki=21.7mM // 1rdj.pdf (MFB) +2o9r 2.30 2007 1.68 Ki=21mM // 2jie.pdf (TCB) +4qsw 1.80 2014 1.68 Kd=21mM // 4qsw.pdf (38T) +2sfp 1.90 1999 1.70 Ki=20mM // 2sfp.pdf (PPI) +3gf2 1.80 2009 1.70 Kd=20mM // 3gf2.pdf (SAL) +3oay 1.95 2011 1.70 IC50~20mM // 3oay.pdf (BDF) +4tyb 2.93 2015 1.70 Kd=19.99mM // 4txs.pdf (3B1) +6cex 2.57 2018 1.70 Kd>20mM // 6cex.pdf (NHE) +6cf5 2.04 2018 1.70 Kd>20mM // 6cex.pdf (NHE) +3g6m 1.65 2010 1.71 Ki=19.7mM // 3g6m.pdf (CFF) +2hdr 2.20 2006 1.72 Ki=19mM // 2hdr.pdf (4A3) +3ern 2.10 2009 1.72 Kd=18.91mM // 3elc.pdf (CAR) +3vzg 2.70 2013 1.72 Kd=19mM // 3vy7.pdf (2-mer) +3zst 2.30 2011 1.72 IC50=19mM // 3zst.pdf (ACX) +5y61 2.99 2017 1.72 Kd=19.1mM // 5y61.pdf (5GP) +1u2y 1.95 2004 1.74 Ki=18mM // 1u2y.pdf (GOX) +4qsx 1.93 2014 1.74 Kd=18mM // 4qsx.pdf (38S) +5y62 3.00 2017 1.74 Kd=18.4mM // 5y61.pdf (5GP) +5ggj 1.42 2016 1.75 Kd=17.78mM // 5ggj.pdf (PNA) +5zef 2.01 2019 1.75 IC50=17.9mM // 5zee.pdf (NVA) +4bgx 2.48 2013 1.77 Kd=17mM // 4bgw.pdf (SIA-GAL) +3f39 1.85 2009 1.78 Kd=16.5mM // 3f33.pdf (IPH) +5ggl 1.27 2016 1.78 Kd=16.52mM // 5ggl.pdf (6ZC) +2zgm 1.90 2009 1.79 Ki=16.4mM // 2zgm.pdf (LAT) +1ga8 2.00 2001 1.80 Ki=16mM // 1ga8.pdf (DEL) +3rxh 1.70 2011 1.80 IC50=15.7mM // 3rxh.pdf (HSM) +1af6 2.40 1998 1.82 Kd=15mM // 1af6.pdf (GLC-FRU) +1bra 2.20 1994 1.82 Ki=15000uM // 1bra.pdf (BEN) +1d5r 2.10 1999 1.82 Ki=15mM // 1d5r.pdf (TLA) +1y1m 1.80 2005 1.82 Ki=15.3mM // 1y1m.pdf (AC5) +3eqb 2.62 2008 1.82 IC50=15mM // 3eqb.pdf (LUG) +4ahv 1.80 2012 1.82 Kd=15mM // 3vq4.pdf (Z5P) +1rdn 1.80 1996 1.84 Ki=14.4mM // 1rdn.pdf (MAG) +1fd7 1.80 2000 1.85 IC50=14mM // 1fd7.pdf (AI1) +3khv 2.35 2009 1.85 Ki=13.99mM // 3khv.pdf (4AL) +1mwt 2.45 2002 1.88 Kd=13.3mM // 1mwt.pdf (PNM) +1tnl 1.90 1994 1.88 Ki=13.3mM // 1tnl.pdf (TPA) +2ay2 2.40 1999 1.88 Kd=13.1mM // 2ay2.pdf (CXP) +4x8s 2.10 2015 1.89 Ki=13mM // 4x8s.pdf (3Z7) +1f2p 1.80 2001 1.90 Ki=12.7mM // 1f2p.pdf (PHE) +4mrh 1.12 2014 1.90 Kd=12.6mM // 4mrd.pdf (2CQ) +1f2o 1.70 2001 1.91 Ki=12.4mM // 1f2o.pdf (LEU) +1efi 1.60 2000 1.92 IC50=12mM // 1efi.pdf (GAT) +3ehn 2.80 2009 1.92 Kd=12mM // 3ehn.pdf (NLC) +4bh3 2.00 2013 1.92 Kd=12mM // 4bgw.pdf (3-mer) +2rjr 2.10 2008 1.94 IC50=11.6mM // 2qve.pdf (295) +5nn4 1.83 2017 1.94 Kd=11.57mM // 5nn4.pdf (SC2) +4mrf 1.55 2014 1.95 Kd=11.2mM // 4mrd.pdf (2CK) +6abk 1.58 2019 1.95 Kd=11.3mM // 6aac.pdf (9VF) +1tnj 1.80 1994 1.96 Ki=11.0mM // 1tnj.pdf (PEA) +2gga 1.70 2006 1.96 IC50=11mM // 2gga.pdf (GPJ) +5oxn 2.20 2018 1.96 Kd=10.95mM // 5oxk.pdf (2-mer) +1wdq 1.28 2005 1.98 Kd=10.45mM // 1wdq.pdf (MAL) +6h7u 2.80 2018 1.98 IC50=10.4mM // 6gz9.pdf (FVT) +6hzp 2.50 2018 1.98 IC50=10.4mM // 6gz9.pdf (TXC) +3i3d 2.20 2010 1.99 Ki=10.3mM // 3i3b.pdf (IPT) +1gbt 2.00 1994 2.00 Ki=10mM // 1gbt.pdf (GBS) +1ing 2.40 1996 2.00 IC50>10mM // 1ing.pdf (ST5) +2bmv 2.11 2006 2.00 Kd=10mM // 2bmv.pdf (BEN) +2hds 1.16 2006 2.00 Ki=10mM // 2hds.pdf (4MB) +2r58 2.00 2007 2.00 Kd=10mM // 2r58.pdf (MLY) +3c2f 2.35 2008 2.00 Kd=10.1mM // 3c2f.pdf (PRP) +3g2y 1.31 2009 2.00 Ki=10mM // 3g2y.pdf (GF4) +3pce 2.06 1998 2.00 Ki=10mM // 3pce.pdf (3HP) +3rv3 1.91 2011 2.00 IC50=10mM // 3rup.pdf (ADP) +4awj 2.50 2012 2.00 Kd~10000uM // 3ztc.pdf (V6F) +4ctk 1.53 2014 2.00 IC50>10mM // 4ctj.pdf (SVN) +4kz5 1.35 2014 2.00 Ki<10mM // 4kz3.pdf (1U3) +4qsu 1.90 2014 2.00 Kd=10mM // 4qsu.pdf (TDR) +4qsv 1.90 2014 2.00 Kd=10mM // 4qsv.pdf (THM) +4u58 2.56 2015 2.00 Kd>10.0mM // 4u54.pdf (3C6) +4y4g 1.44 2016 2.00 Kd>10.0mM // 4y38.pdf (GGB) +6evq NMR 2018 2.00 Kd=10mM // 6evq.pdf (C05) +6ra1 2.00 2019 2.00 Kd>10mM // 6r8l.pdf (JVQ) +4ty8 2.78 2015 2.03 Kd=9.31mM // 4txs.pdf (3AV) +5ekx 1.76 2016 2.03 IC50=9.3mM // 5e9q.pdf (2CQ) +5nzq 1.50 2017 2.03 Kd=9.3mM // 5nzq.pdf (5AO) +2ks9 NMR 2010 2.04 Ki=9.02mM // 2ks9.pdf (11-mer) +1jfh 2.03 1998 2.05 Ki=9mM // 1jfh.pdf (MA2-MA3) +4e4a 1.45 2012 2.05 IC50=9mM // 4e3d.pdf (JKE) +4ty9 2.78 2015 2.05 Kd=8.96mM // 4txs.pdf (3B0) +4x8t 2.20 2015 2.05 Kd=8.9mM // 4x8s.pdf (3Z8) +5eiw 1.61 2016 2.05 IC50=9mM // 5e9q.pdf (X0V) +1qq9 1.53 2000 2.06 Ki=8.7mM // 1qq9.pdf (MET) +1rdi 1.80 1996 2.06 Ki=8.8mM // 1rdi.pdf (MFU) +2zg3 3.00 2008 2.06 Kd=8.7mM // 2zg1.pdf (SIA) +4u54 2.41 2015 2.06 Kd=8.7mM // 4u54.pdf (3C5) +3ao4 1.95 2011 2.07 Kd=8.5mM // 3ao1.pdf (833) +4b0c 2.70 2012 2.07 Kd=8.5mM // 4b0b.pdf (C9H) +3rxp 1.60 2011 2.08 IC50=8.3mM // 3rxp.pdf (SW3) +5tyh 2.10 2017 2.08 IC50=8.4mM // 5t2y.pdf (7O4) +1njj 2.45 2003 2.10 Ki=8mM // 1njj.pdf (GET) +2zg1 2.70 2008 2.10 Kd=8.0mM // 2zg1.pdf (SIA) +4aml 1.60 2012 2.10 IC50=8mM // 2uwg.pdf (GYU) +4cs9 2.01 2014 2.10 Kd=8mM // 4cs8.pdf (AMP) +6r49 2.21 2019 2.10 IC50=8mM // 6r49.pdf (JSB) +3uf9 2.68 2012 2.11 Ki=7.78mM // 3uf9.pdf (FST) +6aao 1.40 2019 2.11 Kd=7.8mM // 6aac.pdf (9U0) +1qx1 1.30 2003 2.12 Ki=7.5mM // 1qx1.pdf (FMF) +2w8w 2.14 2009 2.12 Kd=7.5mM // 2w8j.pdf (PLS) +3gv9 1.80 2009 2.12 Ki=7.5mM // 3gqz.pdf (GV9) +6r9u 1.26 2019 2.12 Kd=7.5mM // 6r8l.pdf (JVQ) +1p2g 2.30 2003 2.13 Ki=7.4mM // 1p2g.pdf (8-mer) +6gz9 3.10 2018 2.13 IC50=7.4mM // 6gz9.pdf (TXC) +6abx 1.70 2019 2.14 Ki=7.19mM // 6abx.pdf (FLC) +6dim 1.81 2019 2.14 IC50=7.2mM // 6dhu.pdf (GJP) +6djd 1.78 2019 2.14 IC50=7.2mM // 6dhu.pdf (GJP) +1uxb 1.75 2004 2.15 Kd=7mM // 1uxb.pdf (SIA-GAL) +3rxg 1.70 2011 2.15 IC50=7.1mM // 3rxg.pdf (SZ3) +4b0j 2.50 2012 2.15 Kd=7.1mM // 4b0b.pdf (3MQ) +4q90 1.54 2015 2.15 Ki=7.0mM // 4q7p.pdf (4H2) +5cs3 2.50 2015 2.15 Kd=7.0mM // 5cs3.pdf (EP1) +6fap 2.70 2018 2.15 Kd=7.1mM // 6fap.pdf (D3H) +6fi1 2.70 2018 2.15 Kd=7.1mM // 6fap.pdf (D3H) +6r9s 2.00 2019 2.15 Kd=7.1mM // 6r8l.pdf (JVN) +2ay9 2.50 1999 2.16 Kd=6.9mM // 2ay9.pdf (5PV) +4tim 2.40 1992 2.16 Ki=6.9mM // 4tim.pdf (2PG) +5fe6 1.77 2016 2.16 Kd=6910uM // 5fdz.pdf (5WZ) +6ghj 2.26 2018 2.16 Kd=6.89mM // 6ghj.pdf (3-mer) +3gqz 1.80 2009 2.17 Ki=6.7mM // 3gqz.pdf (GF7) +4y3j 1.31 2016 2.17 Kd=6.8mM // 4y38.pdf (HIC) +5oxk 2.38 2018 2.17 Kd=6.82mM // 5oxk.pdf (2-mer) +5z5f 2.10 2018 2.17 Ki=6.8mM // 5z5f.pdf (FUB) +6gmx 2.53 2018 2.17 Kd=6.7mM // 6gmn.pdf (F7B) +3l7d 2.00 2010 2.18 Ki=6.55mM // 3l79.pdf (DK5) +6g47 1.50 2018 2.18 Kd=6.60mM // 6g47.pdf (SIA) +4ahr 1.90 2012 2.19 Kd=6.5mM // 3vq4.pdf (I2E) +4ahs 1.75 2012 2.19 Kd=6.4mM // 3vq4.pdf (AKH) +4amx 2.10 2013 2.19 Ki=6.5mM // 2x2i.pdf (5GF) +4jdf 1.69 2013 2.19 Kd=6.4mM // 4jdf.pdf (SPD) +4mre 1.58 2014 2.19 Kd=6.4mM // 4mrd.pdf (2C9) +5nzp 1.30 2017 2.19 Kd=6.5mM // 5nzp.pdf (9EW) +1w1v 1.85 2005 2.20 IC50=6.3mM // 1w1v.pdf (ALJ) +2vvo 1.85 2008 2.20 IC50=6.3mM // 2vvo.pdf (A6P) +4eh8 2.20 2012 2.20 IC50=6247uM // 4eh2.pdf (0OP) +1x8d 1.80 2005 2.21 Kd=6.16mM // 1x8d.pdf (RNS) +4g0z 1.75 2012 2.21 Kd=6.13mM // 4g0p.pdf (5GP) +1icj 1.90 1999 2.22 Ki=6mM // 1icj.pdf (PGO) +1m0n 2.20 2002 2.22 Ki=6.0mM // 1m0n.pdf (HCP) +2aac 1.60 1997 2.22 Kd=6mM // 2aac.pdf (FCB) +4aci 1.65 2012 2.22 Kd=6mM // 4aci.pdf (CIT) +4uru 2.83 2015 2.22 Kd=6.0mM // 4uru.pdf (6W2) +4ury 2.47 2015 2.22 Kd=6.0mM // 4uru.pdf (RV1) +4x11 2.30 2015 2.22 Kd=6mM // 4x0z.pdf (SIA) +5fsb 1.65 2017 2.22 Kd=6.0mM // 5fsb.pdf (6YR) +5hcl 1.50 2017 2.22 IC50=6mM // 5hcl.pdf (5Y9) +5jqb 2.68 2016 2.22 Kd=6mM // 5jq3.pdf (IBP) +1ajp 2.31 1997 2.23 Ki=5.85mM // 1ajp.pdf (OMD) +2igv 1.67 2007 2.23 Kd=5.9mM // 2igv.pdf (2-mer) +3ao5 1.80 2011 2.23 Kd=5.9mM // 3ao1.pdf (BBY) +3i3b 2.20 2010 2.23 Ki=5.9mM // 3i3b.pdf (149) +1rdl 1.70 1996 2.24 Ki=5.7mM // 1rdl.pdf (MMA) +2ay8 2.20 1999 2.24 Kd=5.8mM // 2ay8.pdf (4TB) +2os9 1.70 2007 2.24 IC50=5.7mM // 2orj.pdf (INS) +5f6v 1.49 2016 2.24 IC50=5.8mM // 5f6d.pdf (5VL) +5m9w 1.21 2017 2.24 Kd=5.7mM // 5lvd.pdf (7GR) +5nzo 1.29 2017 2.24 Kd=5.8mM // 5nzo.pdf (9EZ) +1ukt 2.20 2004 2.25 IC50>5600uM // 1ukt.pdf (4-mer) +1ew8 2.20 2002 2.26 Ki=5.5mM // 1ew8.pdf (PAE) +3ao1 1.90 2011 2.26 Kd=5.5mM // 3ao1.pdf (BZX) +4eh9 2.10 2012 2.26 IC50=5453uM // 4eh2.pdf (0OQ) +4np2 1.75 2014 2.26 Kd=5.5mM // 4mrd.pdf (2L1) +5v6u 2.80 2017 2.26 Ki=5470uM // 5v6u.pdf (8YM) +1hge 2.60 1994 2.27 Kd=5.4mM // 1hge.pdf (MNA) +1uto 1.15 2004 2.27 Kd=5.32mM // 1uto.pdf (PEA) +4ahu 1.90 2012 2.27 Kd=5.4mM // 3vq4.pdf (ICO) +4mfe 2.61 2013 2.27 Ki=5.4mM // 4mfe.pdf (3PY) +1ps3 1.80 2003 2.28 Ki=5.2mM // 1ps3.pdf (KIF) +2rjs 2.40 2008 2.28 IC50=5.3mM // 2qve.pdf (296) +3fu0 1.80 2009 2.28 IC50=5308uM // 3fts.pdf (22F) +3ip8 1.50 2009 2.28 Ki=5.2mM // 3ip8.pdf (B85) +2ay1 2.20 1999 2.29 Kd=5.14mM // 2ay1.pdf (AHC) +4ddk 1.75 2013 2.29 Kd=5.1mM // 4ddh.pdf (0HN) +4ehv 1.60 2012 2.29 IC50=5103uM // 4eh2.pdf (0SJ) +5fnj 1.67 2016 2.29 Kd=5150uM // 5eh5.pdf (YI6) +1hyv 1.70 2001 2.30 IC50>5mM // 1hyv.pdf (TTA) +1inh 2.40 1996 2.30 IC50=5mM // 1inh.pdf (ST6) +1jdj 2.20 2002 2.30 IC50=5mM // 1jdj.pdf (CFP) +1n1g 2.50 2003 2.30 IC50~5mM // 1n1g.pdf (BCP) +1o4g 1.55 2004 2.30 IC50>5mM // 1o4g.pdf (I59) +1uxa 1.50 2004 2.30 Kd=5mM // 1uxa.pdf (SIA-GAL) +1w1p 2.10 2005 2.30 IC50=5.0mM // 1w1p.pdf (GIO) +2ay7 2.40 1999 2.30 Kd=5.0mM // 2ay7.pdf (CLT) +2hdu 1.49 2006 2.30 Ki=5mM // 2hdu.pdf (F12) +2xix 2.40 2011 2.30 IC50>5000uM // 2xix.pdf (XIX) +2xlc 2.70 2011 2.30 Ki~5mM // 2xlc.pdf (DEP) +3dyo 1.80 2008 2.30 Ki=5.0mM // 3dyo.pdf (IPT) +3kgq 1.70 2010 2.30 Ki=5mM // 3kgq.pdf (CIT) +3mhw 1.45 2010 2.30 Ki=5.03mM // 3mhw.pdf (ABV) +3pcg 1.96 1998 2.30 Ki=5mM // 3pcg.pdf (4HP) +3rv4 1.98 2011 2.30 Ki=5mM // 3rup.pdf (ADP) +4b6e 2.46 2012 2.30 IC50>5mM // 4b6e.pdf (10L) +4e3d 1.60 2012 2.30 IC50=5mM // 4e3d.pdf (GTQ) +4g0y 1.65 2012 2.30 Kd=4.99mM // 4g0p.pdf (AMP) +4jsz 1.90 2013 2.30 Ki=5000uM // 4js6.pdf (FB2) +4led 2.37 2014 2.30 Kd~5mM // 4led.pdf (XXR) +4wh7 1.62 2014 2.30 IC50>5mM // 4wh7.pdf (8H8) +5enc 1.59 2016 2.30 IC50>5mM // 5enc.pdf (5QD) +5eni 1.69 2016 2.30 IC50>5mM // 5eni.pdf (5QA) +5enj 1.63 2016 2.30 IC50>5mM // 5enj.pdf (5Q9) +5g42 1.72 2016 2.30 Kd>5mM // 5g42.pdf (4TU) +6au2 1.63 2017 2.30 Kd=5mM // 6au2.pdf (CGJ) +6gmq 2.76 2018 2.30 Kd=5.0mM // 6gmn.pdf (F4K) +1m0o 2.40 2002 2.31 Ki=4.9mM // 1m0o.pdf (MPM) +4y0a 1.91 2015 2.31 Ki=4950uM // 4y0a.pdf (SKM) +5mz8 2.20 2017 2.31 Kd=4.9mM // 5mz8.pdf (SIN) +2qve 2.00 2008 2.32 IC50=4.8mM // 2qve.pdf (247) +5aol 1.50 2015 2.32 Kd=4800uM // 5ab9.pdf (UFV) +1z6d 1.54 2005 2.34 Ki=4.6mM // 1z6d.pdf (IMP) +4iie 2.00 2013 2.34 Ki=4.6mM // 4iic.pdf (CGB) +5elf 1.55 2016 2.34 Kd=4.57mM // 5eld.pdf (5-mer) +1qi0 2.10 2000 2.35 Ki=4.5mM // 1qi0.pdf (CBI) +3gtc 1.90 2009 2.35 Ki=4.5mM // 3gqz.pdf (GTC) +4k3k 1.85 2013 2.35 IC50=4.44mM // 4k3k.pdf (SFK) +4y3y 1.35 2016 2.35 Kd=4.5mM // 4y38.pdf (DCL) +1o4j 1.70 2004 2.36 IC50=4.4mM // 1o4j.pdf (IS2) +3g2z 1.50 2009 2.36 Ki=4.4mM // 3g2y.pdf (GZ2) +5fsc 1.95 2017 2.36 Kd=4.4mM // 5fsb.pdf (G8Z) +3t0d 1.93 2012 2.37 Ki=4.3mM // 3t08.pdf (149) +4jck 1.15 2013 2.37 Kd=4.3mM // 4jc1.pdf (1LL) +6rnt 1.80 1993 2.37 Kd=4.3mM // 6rnt.pdf (2AM) +3f6e 1.34 2008 2.38 Kd=4.14mM // 3f6b.pdf (8PA) +4aj2 1.75 2012 2.38 Kd=4200uM // 4aj1.pdf (52C) +6md8 1.40 2019 2.38 Ki=4200uM // 6efj.pdf (J84) +1f73 1.95 2000 2.39 Ki=4.1mM // 1f73.pdf (HMN) +1nwl 2.40 2003 2.39 Ki=4.1mM // 1nwl.pdf (964) +4nyt 2.25 2014 2.39 Kd=4.1mM // 4nyt.pdf (PC) +4tya 2.94 2015 2.39 Kd=4.04mM // 4txs.pdf (3AE) +2wi1 2.30 2009 2.40 IC50>4000uM // 2wi1.pdf (ZZ2) +3dxg 1.39 2009 2.40 Ki=4.0mM // 3dxg.pdf (U5P) +3l7b 2.00 2010 2.40 Ki=4.01mM // 3l79.pdf (DKZ) +3pcb 2.19 1998 2.40 Ki=4mM // 3pcb.pdf (3HB) +3t2t 1.90 2011 2.40 Kd>4mM // 3t1l.pdf (MQT) +4u5l 2.53 2015 2.40 Kd=4.0mM // 4u54.pdf (3D6) +4y38 1.10 2016 2.40 Kd=4mM // 4y38.pdf (0A9) +4zsm 1.96 2015 2.40 IC50~4mM // 4zsm.pdf (4RW) +1o4r 1.50 2004 2.41 IC50=3.9mM // 1o4r.pdf (787) +2wsx 3.50 2010 2.41 Kd=3.9mM // 2wsx.pdf (NM2) +4u5s 2.12 2015 2.41 Kd=3.9mM // 4u54.pdf (3D0) +6aaq 1.55 2019 2.41 Kd=3.9mM // 6aac.pdf (9U9) +4u5o 2.00 2015 2.42 Kd=3.8mM // 4u54.pdf (3D5) +5os3 1.81 2017 2.43 Kd=3753uM // 5orl.pdf (A7N) +6mli 1.88 2019 2.43 Kd=3.7mM // 6mku.pdf (ARG) +1o4h 2.25 2004 2.44 IC50=3.6mM // 1o4h.pdf (772) +1oba 2.45 2003 2.44 Kd=3.6mM // 1oba.pdf (CHT) +1t4s 2.80 2004 2.44 Ki=3.6mM // 1t4s.pdf (VAL) +2i2b 2.10 2007 2.44 Ki=3.6mM // 2i2b.pdf (CC5) +2xiy 2.20 2011 2.44 IC50=3600uM // 2xix.pdf (XIY) +3ked 2.30 2010 2.44 IC50=3.6mM // 3ked.pdf (DAB) +3l7c 1.93 2010 2.44 Ki=3.67mM // 3l79.pdf (DK4) +3mjl 1.90 2010 2.44 Ki=3.6mM // 3mjl.pdf (2AI) +4d62 2.50 2015 2.44 Kd=3.64mM // 4d62.pdf (SIA) +1gbq NMR 1997 2.46 Kd=3.5mM // 1gbq.pdf (10-mer) +1o4o 1.70 2004 2.46 IC50=3.5mM // 1o4o.pdf (HPS) +2aez 3.05 2006 2.46 Ki=3.5mM // 2ade.pdf (DQR) +3l79 1.86 2010 2.46 Ki=3.46mM // 3l79.pdf (DKX) +4ah9 1.70 2012 2.46 Kd=3.5mM // 3vq4.pdf (0MB) +4ddm 1.83 2013 2.46 Kd=3.5mM // 4ddh.pdf (0HO) +4eh6 2.10 2012 2.46 IC50=3471uM // 4eh2.pdf (0ON) +4x8u 2.10 2015 2.46 Ki=3.5mM // 4x8s.pdf (3ZB) +5aqh 2.00 2016 2.46 Kd=3.5mM // 5aqf.pdf (ZVO) +1tok 1.85 2004 2.47 Kd=3.4mM // 1tok.pdf (MAE) +1utl 1.70 2004 2.47 Kd=3.41mM // 1utl.pdf (PRA) +3rik 2.48 2012 2.47 IC50=3.4mM // 3rik.pdf (3RI) +4gne 1.47 2013 2.47 Kd=3.4mM // 4gne.pdf (7-mer) +4y4j 1.03 2016 2.47 Kd=3.4mM // 4y38.pdf (LNR) +5dv4 1.80 2016 2.47 IC50=3370uM // 5dv2.pdf (NMY) +5jal 2.06 2016 2.47 Kd=3400uM // 5jad.pdf (6HO) +6fhq 1.95 2018 2.47 Kd=3.4mM // 6fap.pdf (DE5) +1gyx 1.35 2002 2.48 Ki=3.3mM // 1gyx.pdf (BEZ) +4u5n 2.31 2015 2.48 Kd=3.3mM // 4u54.pdf (3D4) +4ze6 1.17 2016 2.48 Kd=3.3mM // 4y38.pdf (011) +5mn1 0.79 2017 2.48 Kd=3.3mM // 5mn1.pdf (2AP) +5mnb 0.94 2017 2.48 Kd=3.3mM // 5mn1.pdf (2AP) +5mnx 1.42 2017 2.48 Kd=3.3mM // 5mn1.pdf (2AP) +5mon 0.94 2017 2.48 Kd=3.3mM // 5mn1.pdf (2AP) +1o4q 1.70 2004 2.49 IC50=3.2mM // 1o4q.pdf (256) +4efk 1.70 2013 2.49 Kd=3.2mM // 4ddh.pdf (0OC) +4ej2 2.65 2012 2.49 Ki=3204uM // 4ej2.pdf (D1F) +4kz7 1.43 2014 2.49 Ki=3.2mM // 4kz3.pdf (1U5) +6c3n 2.53 2019 2.49 Kd=3.2mM // 6c3l.pdf (EHY) +1ai4 2.35 1997 2.50 Ki=3.13mM // 1ai4.pdf (DHY) +3g30 1.80 2009 2.51 Ki=3.1mM // 3g2y.pdf (G30) +4ctj 1.47 2014 2.51 IC50=3.12mM // 4ctj.pdf (3A9) +6dji 1.75 2019 2.51 IC50=3.1mM // 6dhu.pdf (GOG) +1rq2 1.86 2004 2.52 IC50=3mM // 1rq2.pdf (CIT) +1wdr 1.35 2005 2.52 Kd=3.05mM // 1wdr.pdf (MAL) +3ad7 2.20 2010 2.52 Kd=3.01mM // 3ad7.pdf (MTG) +3bf1 2.30 2008 2.52 Kd=3mM // 3bex.pdf (ADP) +3fq7 2.15 2009 2.52 IC50=3mM // 3fq7.pdf (PXG) +3gr2 1.80 2009 2.52 Ki=3mM // 3gqz.pdf (GF4) +3mfv 1.90 2010 2.52 Ki=3000uM // 3mfv.pdf (Z70) +3vdb 2.05 2012 2.52 Ki=3.03mM // 3vd4.pdf (149) +4e3f 1.50 2012 2.52 IC50=3mM // 4e3d.pdf (GRE) +4g0q 1.80 2012 2.52 Kd=3.00mM // 4g0p.pdf (C5P) +4urz 2.24 2015 2.52 Kd=3.0mM // 4uru.pdf (VJP) +5f6d 1.55 2016 2.52 IC50>3mM // 5f6d.pdf (5VJ) +5f6u 1.55 2016 2.52 IC50=3mM // 5f6d.pdf (5VK) +4hj2 2.10 2013 2.53 Kd=2.95mM // 4hj2.pdf (LZ6) +1iup 1.60 2002 2.54 Ki=2.9mM // 1iup.pdf (ALQ) +1il3 2.80 2002 2.55 IC50=2.8mM // 1il3.pdf (7DG) +1kf0 2.50 2002 2.55 Kd=2.80mM // 1kf0.pdf (ACP) +3b3s 1.18 2007 2.55 Ki=2800uM // 3b3s.pdf (LEU) +3ovn 1.95 2011 2.55 Kd=2.8mM // 3ao1.pdf (MPV) +5eif 1.50 2016 2.55 IC50=2.8mM // 5e9q.pdf (4M0) +5n53 1.48 2017 2.55 Kd=2.8mM // 5n53.pdf (8NB) +5os0 1.74 2017 2.55 Kd=2792uM // 5orl.pdf (A6Z) +1gwv 2.50 2003 2.57 Kd=2.68mM // 1gwv.pdf (LAT) +2ria 1.80 2008 2.57 IC50=2.7mM // 2ria.pdf (289) +2wq4 1.42 2010 2.57 Kd=2700uM // 2wq4.pdf (SFU) +3kgp 2.35 2009 2.57 Ki=2.68mM // 3kgp.pdf (4AZ) +5v4q 2.20 2017 2.57 Ki=2.7mM // 5v4q.pdf (8WY) +6poq 1.80 2019 2.57 Kd=2700uM // 6pmf.pdf (OVJ) +2ay5 2.40 1999 2.59 Kd=2.6mM // 2ay5.pdf (IOP) +2jst NMR 2008 2.59 Kd=2.6mM // 2jst.pdf (HLT) +3gvb 1.80 2009 2.59 Ki=2.6mM // 3gqz.pdf (3GV) +4o3a 1.80 2014 2.59 Ki=2.57mM // 4o3a.pdf (ASP) +4o3c 1.50 2014 2.59 Ki=2.57mM // 4o3a.pdf (ASP) +4wef 2.50 2015 2.59 Ki=2577uM // 4wef.pdf (DF4) +5tpb 2.60 2017 2.59 Kd=2.6mM // 5tpb.pdf (3-mer) +1o4p 1.90 2004 2.60 IC50=2.5mM // 1o4p.pdf (791) +2c4v 2.50 2006 2.60 Ki=2.5mM // 2c4v.pdf (CIT) +2r5a 2.30 2007 2.60 Kd=2.5mM // 2r58.pdf (MLZ) +3gwv 2.35 2009 2.60 IC50=2.54mM // 3gwu.pdf (RFX) +3rxf 1.70 2011 2.60 IC50=2.5mM // 3rxf.pdf (4AP) +4up5 1.65 2014 2.60 Kd=2.5mM // 4up0.pdf (94W) +5g46 1.76 2016 2.60 Kd=2.5mM // 5g42.pdf (6VD) +6mia 1.40 2019 2.60 Ki=2540uM // 6efj.pdf (1CE) +1cze 2.40 2000 2.62 Kd=2.4mM // 1cze.pdf (SIN) +1w1y 1.85 2005 2.62 IC50=2.4mM // 1w1y.pdf (TYP) +2kfh NMR 2009 2.62 Kd=2.4mM // 2kff.pdf (12-mer) +3f37 1.54 2009 2.62 Kd=2.4mM // 3f33.pdf (2MY) +3f38 1.75 2009 2.62 Kd=2.4mM // 3f33.pdf (2MY) +3fk1 1.70 2009 2.62 Ki=2420uM // 3fjx.pdf (GPF) +3rxl 1.70 2011 2.62 IC50=2.4mM // 3rxl.pdf (SZ9) +4lnf 2.95 2013 2.62 IC50=2.4mM // 4lnf.pdf (GLN) +4lno 2.90 2013 2.62 Kd=2.4mM // 4lnf.pdf (GLN) +5foo 2.10 2016 2.62 Ki=2.4mM // 5foo.pdf (JAZ) +5lvd 1.25 2017 2.62 Kd=2.4mM // 5lvd.pdf (79F) +1ajn 2.36 1997 2.63 Ki=2.32mM // 1ajn.pdf (AAN) +1g5f 1.80 2001 2.64 Ki=2.31mM // 1g5f.pdf (DCE) +1o4i 1.75 2004 2.64 IC50=2.3mM // 1o4i.pdf (219) +3p1d 1.86 2010 2.64 IC50=2.3mM // 3p1d.pdf (MB3) +4i8x 2.23 2013 2.64 Kd=2.3mM // 4i8x.pdf (6P3) +4q7w 1.45 2015 2.64 Ki=2300uM // 4q7p.pdf (6MH) +4q8y 1.45 2015 2.64 Ki=2300uM // 4q7p.pdf (HQT) +4ufl 2.40 2015 2.64 Ki=2.3mM // 4ufh.pdf (DZX) +6fhu 2.00 2018 2.64 Kd=2.3mM // 6fap.pdf (3-mer) +5ey0 1.60 2016 2.65 Kd=2.26mM // 5ey0.pdf (GTP) +1il5 2.80 2002 2.66 IC50=2.2mM // 1il5.pdf (DDP) +3a1e 1.95 2009 2.66 Kd=2.2mM // 3a1c.pdf (ACP) +3rxb 1.70 2011 2.66 IC50=2.2mM // 3rxb.pdf (ALG) +4y2p 2.05 2015 2.66 IC50=2200uM // 4y2j.pdf (3C5) +5eld 1.40 2016 2.66 Kd=2.19mM // 5eld.pdf (5-mer) +3lvw 2.50 2010 2.67 Ki=2.12mM // 3lvv.pdf (GSH) +6prt 1.30 2019 2.67 IC50=2120uM // 6prt.pdf (OWA) +1hgi 2.70 1994 2.68 Kd=2.1mM // 1hgi.pdf (ANA) +1o8b 1.25 2003 2.68 Ki=2.1mM // 1o8b.pdf (ABF) +2q72 1.70 2007 2.68 IC50=2.09mM // 2q6h.pdf (IXX) +3rxk 1.60 2011 2.68 IC50=2.1mM // 3rxk.pdf (SZ8) +4b3c 1.90 2013 2.68 Kd=2.1mM // 4b2i.pdf (5H1) +4b3d 1.59 2013 2.68 Kd=2.1mM // 4b2i.pdf (5MI) +5aqj 1.96 2016 2.68 Kd=2100uM // 5aqf.pdf (Q88) +5aqp 2.08 2016 2.68 Kd=2.1mM // 5aqf.pdf (1LQ) +3elc 2.50 2009 2.69 Kd=2.02mM // 3elc.pdf (F01) +4usw 2.05 2014 2.69 Kd=2.03mM // 4usu.pdf (ATP) +5k5s 2.60 2016 2.69 IC50=2.04mM // 5k5s.pdf (TRP) +1br5 2.50 1998 2.70 Ki>2mM // 1br5.pdf (NEO) +1gym 2.20 1996 2.70 IC50=2mM // 1gym.pdf (MYG) +1lt5 1.70 1997 2.70 IC50=2mM // 1lt5.pdf (TDG) +1tc1 1.41 1999 2.70 IC50>2mM // 1tc1.pdf (FMB) +1ylv 2.15 2000 2.70 Ki=2.0mM // 1ylv.pdf (SHF) +2fzc 2.10 2006 2.70 Ki=1990uM // 2fzc.pdf (EOP) +2ha4 2.56 2006 2.70 Kd=2.0mM // 2h9y.pdf (ACH) +2krd NMR 2010 2.70 Kd=2000uM // 2krd.pdf (17-mer) +2ohk 2.20 2007 2.70 IC50~2000uM // 2ohk.pdf (1SQ) +2ow6 1.19 2008 2.70 IC50=2mM // 2ow6.pdf (NK1) +2uyn 1.60 2007 2.70 Kd=2mM // 2uyn.pdf (2KT) +3bra 2.30 2008 2.70 Kd=2000uM // 3bra.pdf (AEF) +3ftz 2.00 2010 2.70 IC50>2mM // 3fh5.pdf (848) +3fud 2.20 2009 2.70 IC50=2000uM // 3fts.pdf (692) +3fuf 2.60 2009 2.70 IC50=2000uM // 3fts.pdf (14O) +3fuh 1.80 2009 2.70 IC50=2000uM // 3fts.pdf (5H1) +3gk2 1.98 2009 2.70 Kd=2mM // 3gk1.pdf (27A) +3gsg 2.10 2009 2.70 Ki=2mM // 3gqz.pdf (GF1) +3hvg 2.26 2009 2.70 IC50=2mM // 3hvg.pdf (EV0) +3rqw 2.91 2012 2.70 Kd=2mM // 3rqw.pdf (ACH) +3sl0 2.00 2011 2.70 Ki=2mM // 3gmz.pdf (FB5) +3zsw 1.80 2012 2.70 Kd>2000uM // 3zcm.pdf (ZSW) +3zsz 2.00 2012 2.70 Kd>2000uM // 3zcm.pdf (OM2) +3zt1 1.75 2012 2.70 Kd>2000uM // 3zcm.pdf (OM1) +4h4b 2.90 2012 2.70 Ki=2.0mM // 4h4b.pdf (11H) +4okp 1.37 2014 2.70 Ki<2mM // 4okp.pdf (2V0) +4old 1.48 2014 2.70 Ki>2mM // 4okp.pdf (2UZ) +4wks 1.63 2014 2.70 Ki=2mM // 4wks.pdf (3QD) +4ypf 2.20 2015 2.70 IC50>2mM // 4ypf.pdf (4FS) +4yrc 2.10 2015 2.70 IC50>2mM // 4yrc.pdf (0P6) +4yrg 2.15 2015 2.70 IC50>2mM // 4yrg.pdf (4HU) +4yrr 2.30 2015 2.70 IC50>2mM // 4yrr.pdf (691) +5aok 1.35 2015 2.70 Kd>2000uM // 5ab9.pdf (GOH) +6fty 1.67 2018 2.70 Kd>2000uM // 6fty.pdf (E7H) +6nmb 2.30 2019 2.70 Ki=2.01mM // 6nmb.pdf (AMH) +4kpz 2.09 2014 2.71 IC50=1950uM // 4knr.pdf (1SF) +6poh 1.67 2019 2.71 Kd=1970uM // 6pmf.pdf (OVG) +1pfu 1.91 2004 2.72 Kd=1900uM // 1pfu.pdf (MPJ) +2rkd 1.90 2008 2.72 Ki=1.9mM // 2rk7.pdf (3PP) +3p4r 3.05 2010 2.72 Ki=1.9mM // 3p4p.pdf (GUA) +5fsx 2.00 2016 2.72 Kd=1.9mM // 5fsx.pdf (ADP) +6dih 1.78 2019 2.72 IC50=1.9mM // 6dhu.pdf (GJS) +1dg9 1.90 1999 2.74 Ki=1.8mM // 1dg9.pdf (EPE) +2qwb 2.00 1998 2.74 Ki=1820uM // 2qwb.pdf (SIA) +2vyt 1.90 2008 2.74 Kd=1.84mM // 2vyt.pdf (MLZ) +4m6u 1.80 2014 2.74 Ki=1.8mM // 4m6u.pdf (TTN) +4ndu 1.30 2014 2.74 Kd=1.8mM // 4ndu.pdf (AMG) +5os2 1.92 2017 2.74 Kd=1821uM // 5orl.pdf (A7K) +6a9c 1.98 2019 2.74 Kd=1.8mM // 6a9c.pdf (9-mer) +1rql 2.40 2004 2.75 Ki=1.79mM // 1rql.pdf (VSO) +5oyd 2.10 2018 2.75 Kd=1.78mM // 5oyd.pdf (7-mer) +6aan 1.51 2019 2.75 Kd=1.76mM // 6aac.pdf (9TX) +1ny2 2.30 2003 2.76 Ki=1.75mM // 1ny2.pdf (5-mer) +4bt5 1.10 2013 2.76 Ki=1.72mM // 4bt3.pdf (23B) +5er4 1.81 2016 2.76 Kd=1752uM // 5er4.pdf (5RL) +2bet 2.20 2004 2.77 Ki=1.7mM // 2bet.pdf (DEZ) +2p3o 2.76 2007 2.77 IC50=1.7mM // 2p3l.pdf (GTA) +3fcq 1.75 2009 2.77 Ki=1.7mM // 3f28.pdf (M3S) +3l0n 1.74 2010 2.77 IC50=1680uM // 3ex5.pdf (S5P) +4a4h NMR 2011 2.77 Kd=1.706mM // 4a4e.pdf (DA2) +4g5y 1.80 2013 2.77 Kd=1.7mM // 4ddh.pdf (0OC) +4kz3 1.67 2014 2.77 Ki=1.7mM // 4kz3.pdf (1U1) +4urv 2.58 2015 2.77 Kd=1.7mM // 4uru.pdf (UMK) +4ykk 1.38 2015 2.77 Ki=1.7mM // 4ykj.pdf (DSN) +5aqn 2.45 2016 2.77 Kd=1.7mM // 5aqf.pdf (JG8) +5oug 2.57 2017 2.77 Kd=1703.44uM // 5oug.pdf (9Z0) +6er4 1.30 2018 2.77 Kd=1.70mM // 6er3.pdf (3-mer) +6g24 2.10 2019 2.77 Kd=1700uM // 6g24.pdf (EH2) +2yiv 1.28 2012 2.78 Ki=1.66mM // 2yiv.pdf (NBN) +3ftw 1.85 2009 2.78 IC50=1.67mM // 3ftw.pdf (11X) +4yrt 2.05 2015 2.78 IC50=1.65mM // 4yrt.pdf (781) +5os4 1.88 2017 2.78 Kd=1665uM // 5orl.pdf (A8H) +6aad 1.44 2019 2.79 Kd=1.62mM // 6aac.pdf (9TU) +2bge 1.80 2005 2.80 IC50=1.6mM // 2bge.pdf (T2D) +2bza 1.90 1999 2.80 Ki=1.58mM // 2bza.pdf (ABN) +3zt4 2.20 2012 2.80 Kd=1570uM // 3zcm.pdf (ZT2) +4kz8 2.28 2014 2.80 Ki=1.6mM // 4kz3.pdf (1U6) +4urw 2.76 2015 2.80 Kd=1.6mM // 4uru.pdf (DXO) +4yw2 2.00 2015 2.80 Kd=1.6mM // 4yw1.pdf (2-mer) +5fbi 1.47 2016 2.80 Kd=1600uM // 5fah.pdf (5WD) +5fov 1.74 2016 2.80 Kd=1590uM // 5fot.pdf (6-mer) +5hki 2.40 2017 2.80 Kd=1.6mM // 5hkf.pdf (6ZJ) +5ofw 1.50 2017 2.80 Kd=1.6mM // 5ofw.pdf (9TW) +5zee 1.74 2019 2.80 IC50=1.57mM // 5zee.pdf (HAR) +6rqk 1.85 2019 2.80 Kd=1.6mM // 6rqk.pdf (MVL) +3djx 1.69 2009 2.81 Ki=1557.9uM // 3djo.pdf (C5P) +4eh4 2.50 2012 2.81 IC50=1534uM // 4eh2.pdf (0OL) +4oyt 2.40 2014 2.81 Ki=1.55mM // 4oyt.pdf (FON) +4rrg 1.93 2015 2.81 Kd=1538.5uM // 4rr6.pdf (A3T) +1czc 2.50 2000 2.82 Kd=1.5mM // 1czc.pdf (GUA) +1p17 2.70 2004 2.82 Kd=1.5mM // 1p17.pdf (IMP) +2a3a 2.10 2005 2.82 IC50=1500uM // 2a3a.pdf (TEP) +2rib 1.80 2008 2.82 IC50=1.5mM // 2ria.pdf (GMH) +2w6z 1.90 2009 2.82 IC50=1500uM // 2w6m.pdf (L21) +2xj0 3.10 2011 2.82 IC50=1500uM // 2xix.pdf (XJ0) +2yc0 2.15 2011 2.82 IC50=1500uM // 2ybk.pdf (2HG) +3fue 2.38 2009 2.82 IC50=1510uM // 3fts.pdf (11S) +3lka 1.80 2010 2.82 Kd=1.5mM // 3lka.pdf (M4S) +3ppr 2.10 2011 2.82 Kd=1.5mM // 3ppo.pdf (4CS) +4dsu 1.70 2012 2.82 Kd=1.5mM // 4dsn.pdf (BZI) +4k7i 2.25 2014 2.82 Kd=1500uM // 4k7i.pdf (CAQ) +4pb1 2.80 2014 2.82 Kd=1530uM // 4pb1.pdf (RBV) +4z46 1.85 2015 2.82 Kd=1.51mM // 4z46.pdf (1PT) +5aip 2.30 2016 2.82 Kd=1.5mM // 5aip.pdf (4HP) +6cw4 NMR 2018 2.82 Kd=1.50mM // 6cus.pdf (FGV) +6evm 2.00 2018 2.82 Kd>1500uM // 6evm.pdf (9-mer) +6mj7 1.41 2018 2.82 Kd=1.5mM // 6mj7.pdf (ARG) +6quw 1.24 2019 2.82 Kd>1.5mM // 6quu.pdf (JJQ) +4yz5 2.27 2015 2.83 Kd=1.48mM // 4yw1.pdf (SLT) +3fu3 2.00 2009 2.84 IC50=1443uM // 3fts.pdf (92G) +3moh 2.10 2010 2.84 Ki=1460uM // 3moe.pdf (PGA) +3zt2 1.70 2012 2.84 Kd=1435uM // 3zcm.pdf (ZT2) +4cgj 2.15 2013 2.84 Kd=1460uM // 4ce9.pdf (NZL) +1il4 2.60 2002 2.85 IC50=1.4mM // 1il4.pdf (9DG) +2a29 NMR 2005 2.85 Kd=1.4mM // 2a29.pdf (ANP) +2ork 1.89 2007 2.85 IC50=1.4mM // 2orj.pdf (IPD) +3atk 1.74 2011 2.85 IC50=1400uM // 3atk.pdf (SZ1) +3k3g 2.40 2009 2.85 IC50=1.4mM // 3k3g.pdf (MMU) +3rxa 1.70 2011 2.85 IC50=1.4mM // 3rxa.pdf (SZ1) +3udh 1.70 2012 2.85 Kd=1.4mM // 3udh.pdf (091) +4luv 1.40 2013 2.85 Kd=1400uM // 4luo.pdf (1XS) +4mlt 2.00 2014 2.85 Ki=1.4mM // 4mlt.pdf (TM4) +4x47 2.00 2015 2.85 IC50=1.41mM // 4x47.pdf (DAN) +4ym2 2.10 2015 2.85 Kd=1400uM // 4ym2.pdf (SGA-BGC) +5aqo 2.12 2016 2.85 Kd=1.4mM // 5aqf.pdf (CWS) +5th4 1.47 2017 2.85 Ki=1420uM // 5th4.pdf (BEW) +6jjm 2.05 2019 2.85 IC50=1.40mM // 6jjm.pdf (4-mer) +3qx8 2.30 2011 2.86 Kd=1.37mM // 3qx8.pdf (GTG) +3zt3 1.95 2012 2.86 Kd=1375uM // 3zcm.pdf (ZT4) +4ouj 1.46 2014 2.86 Kd=1.39mM // 4ouj.pdf (LBT) +4pd5 2.91 2014 2.86 Kd=1370uM // 4pb1.pdf (GEO) +5z1c 1.45 2018 2.86 Ki=1.38mM // 5z1c.pdf (ZXI) +4fgz 1.99 2012 2.87 IC50=1350uM // 4fgz.pdf (CQA) +5thj 1.50 2017 2.87 Ki=1350uM // 5th4.pdf (0TR) +1e34 1.80 2000 2.88 Ki=1.32mM // 1e34.pdf (TPX) +2woq 1.75 2009 2.88 Ki=1.33mM // 2woq.pdf (AYC) +4a4f NMR 2011 2.88 Kd=1.317mM // 4a4e.pdf (2MR) +4ucv 2.60 2015 2.88 IC50=1310uM // 4ucv.pdf (I6G) +1cet 2.05 1999 2.89 Ki=1.3mM // 1cet.pdf (CLQ) +1iih 2.20 2001 2.89 Ki=1.3mM // 1iih.pdf (3PG) +1ugp 1.63 2004 2.89 Ki=1.3mM // 1ugp.pdf (BUA) +2k2r NMR 2008 2.89 Kd=1.3mM // 2k2r.pdf (10-mer) +2wpb 2.05 2010 2.89 Ki=1.3mM // 2wnz.pdf (ZZI) +2wtx 2.20 2010 2.89 Ki=1.3mM // 2wtx.pdf (VDO) +3f36 1.70 2009 2.89 Kd=1.3mM // 3f33.pdf (IP0) +3g31 1.70 2009 2.89 Ki=1.3mM // 3g2y.pdf (GF1) +4b35 1.40 2013 2.89 Kd=1.3mM // 4b2i.pdf (4ME) +4cd8 1.47 2014 2.89 Ki=1.3mM // 4cd4.pdf (2-mer) +4gqq 1.35 2012 2.89 Ki=1.3mM // 4gqq.pdf (0XR) +4kzb 1.37 2014 2.89 Ki=1.3mM // 4kz3.pdf (NZ2) +4llx 1.75 2014 2.89 Ki=1300uM // 4lkq.pdf (5ZE) +4u5u 1.96 2015 2.89 Kd=1.3mM // 4u54.pdf (3D2) +4urx 2.49 2015 2.89 Kd=1.3mM // 4uru.pdf (HXY) +5aes 2.75 2015 2.89 IC50~1.3mM // 5aes.pdf (5B0) +5flt 1.67 2016 2.89 Kd=1280uM // 5eh5.pdf (VJJ) +5ngz 2.40 2017 2.89 Kd=1.3mM // 5ngz.pdf (2BG) +5orv 1.88 2017 2.89 Kd=1297uM // 5orl.pdf (A65) +6b7b 1.98 2017 2.89 Kd=1280uM // 6b7a.pdf (CWJ) +6f6s 2.29 2018 2.89 Kd=1.30mM // 6f5u.pdf (CXQ) +6mvu 1.49 2018 2.89 Ki=1290uM // 6mvu.pdf (K4V) +3c2u 1.30 2008 2.90 Ki=1.25mM // 3c2u.pdf (B3P) +5aom 1.74 2015 2.90 Kd=1270uM // 5ab9.pdf (FY8) +5dv2 2.07 2016 2.90 IC50=1250uM // 5dv2.pdf (C5P) +1ms0 2.50 2003 2.91 Ki=1.23mM // 1ms0.pdf (DAN) +2ay4 2.20 1999 2.91 Kd=1.24mM // 2ay4.pdf (PPT) +2pri 2.30 1998 2.91 Ki=1.23mM // 2pri.pdf (D6G) +4kc1 1.50 2013 2.91 IC50=1220uM // 4kc1.pdf (WS1) +1eef 1.80 2000 2.92 IC50=1.2mM // 1eef.pdf (2-mer) +1h2k 2.15 2002 2.92 Ki=1.2mM // 1h2k.pdf (OGA) +1o4k 1.57 2004 2.92 IC50=1.2mM // 1o4k.pdf (PSN) +1p6e 2.30 2003 2.92 Ki=1.21mM // 1p6e.pdf (PC5) +1zp5 1.80 2005 2.92 IC50=1200uM // 1zp5.pdf (2NI) +2aa9 1.50 2006 2.92 IC50=1.2mM // 2aa9.pdf (SKM) +2aay 1.55 2006 2.92 IC50=1.2mM // 2aay.pdf (SKM) +2fkf 2.00 2006 2.92 Kd=1.2mM // 2fkf.pdf (G16) +2fw6 1.85 2006 2.92 Kd=1.2mM // 2fw6.pdf (CIT) +2fwp 1.85 2006 2.92 Kd=1.2mM // 2fwp.pdf (CIT) +2kfg NMR 2009 2.92 Kd=1.2mM // 2kff.pdf (12-mer) +3alt 2.50 2011 2.92 Kd=1.19mM // 3alt.pdf (MLB) +3iaf 2.80 2010 2.92 Ki=1.2mM // 3iae.pdf (TPP) +3k8c 2.10 2010 2.92 Ki=1.2mM // 3k7s.pdf (RES) +4ai5 2.22 2012 2.92 Kd=1.2mM // 4ai5.pdf (ADK) +4ef6 1.94 2013 2.92 Kd=1.2mM // 4ddh.pdf (I2E) +4lm3 1.49 2014 2.92 Ki=1200uM // 4lkq.pdf (9ZE) +4u4s 1.90 2014 2.92 Kd=1200uM // 4u4s.pdf (3C1) +4x14 2.30 2015 2.92 Kd=1.2mM // 4x0z.pdf (4-mer) +4y2q 2.40 2015 2.92 Kd=1200uM // 4y2j.pdf (49N) +4zki 3.40 2016 2.92 Kd=1195uM // 4u7o.pdf (ADP) +5c0k 2.20 2015 2.92 IC50=1200uM // 5c0k.pdf (4WK) +5ct2 2.00 2015 2.92 Kd=1.2mM // 5ct2.pdf (CXS) +5x4m 1.65 2017 2.92 Kd=1200uM // 5x4m.pdf (7ZF) +6fv4 1.97 2018 2.92 Kd=1.2mM // 6fv4.pdf (16G) +1tng 1.80 1994 2.93 Ki=1.17mM // 1tng.pdf (AMC) +3ftv 1.70 2009 2.93 IC50=1167uM // 3fts.pdf (11X) +4zv2 1.43 2016 2.93 Kd=1170uM // 4zv1.pdf (GLN) +1p6d 2.00 2003 2.94 Ki=1.15mM // 1p6d.pdf (3PC) +2vmc 1.90 2008 2.94 Kd=1.15mM // 2vmc.pdf (NGA) +4y62 1.60 2015 2.95 IC50=1133uM // 4y62.pdf (48E) +1f4e 1.90 2000 2.96 Ki=1.1mM // 1f4e.pdf (TPR) +1w1t 1.90 2005 2.96 IC50=1.1mM // 1w1t.pdf (CHQ) +1ykp 2.41 2005 2.96 Kd=1100uM // 1ykp.pdf (DHB) +2br6 1.70 2005 2.96 Ki=1.10mM // 2br6.pdf (HSL) +2kdh NMR 2009 2.96 Kd=1.1mM // 2kdh.pdf (KDH) +2w8j 1.50 2009 2.96 Kd=1.1mM // 2w8j.pdf (PLS) +3g34 1.31 2009 2.96 Ki=1.1mM // 3g2y.pdf (1CE) +3imc 1.60 2009 2.96 Kd=1100uM // 3imc.pdf (BZ3) +3img 1.80 2009 2.96 Kd=1.1mM // 3img.pdf (BZ3) +4bgy 2.68 2013 2.96 Kd=1.1mM // 4bgw.pdf (3-mer) +4dst 2.30 2012 2.96 Kd=1.1mM // 4dsn.pdf (9LI) +4k3l 1.50 2013 2.96 IC50=1.1mM // 4k3k.pdf (2-mer) +4mrg 1.69 2014 2.96 Kd=1.1mM // 4mrd.pdf (24W) +4owm 1.99 2014 2.96 Ki=1090uM // 4n5v.pdf (3F0) +5fng 2.05 2016 2.96 Kd=1105uM // 5eh5.pdf (YIE) +6r9x 1.66 2019 2.96 Kd=1.1mM // 6r8l.pdf (JW2) +2hw2 1.45 2007 2.97 Ki=1.07mM // 2hw2.pdf (RFP) +4ceb 1.75 2013 2.97 Kd=1080uM // 4ce9.pdf (ZSV) +5flq 1.70 2016 2.97 Kd=1080uM // 5eh5.pdf (IO2) +2rnw NMR 2008 2.98 Kd=1051uM // 2rnw.pdf (15-mer) +3ckb 2.30 2008 2.98 Kd=1.04mM // 3ck7.pdf (MLR) +3djq 1.53 2009 2.98 Ki=1046.4uM // 3djo.pdf (UDP) +4ibc 1.75 2014 2.98 Kd=1049uM // 4ibb.pdf (12G) +5aba 1.62 2015 2.98 Kd=1040uM // 5ab9.pdf (UL7) +5aqu 1.92 2016 2.98 Kd=1.04mM // 5aqf.pdf (UX0) +3ump 1.85 2012 2.99 Ki=1026uM // 3umo.pdf (ATP) +4a4g NMR 2011 2.99 Kd=1.025mM // 4a4e.pdf (DA2) +4bps 1.08 2013 2.99 Ki=1.02mM // 4bps.pdf (3EB) +1ecq 2.00 2000 3.00 Ki=1.0mM // 1ecq.pdf (DXG) +1hqg 2.00 2001 3.00 Ki=1.0mM // 1hqg.pdf (ORN) +1mcz 2.80 2003 3.00 Ki=1mM // 1mcz.pdf (RMN) +1ux7 1.50 2004 3.00 Kd=1mM // 1ux7.pdf (3-mer) +1w7h 2.21 2005 3.00 IC50>1mM // 1w7h.pdf (3IP) +1wbg 2.20 2005 3.00 IC50=1mM // 1wbg.pdf (L03) +1wbo 2.16 2005 3.00 IC50>1mM // 1wbo.pdf (2CH) +1ws4 1.90 2005 3.00 Kd=1.00mM // 1ws4.pdf (GYP) +1yc5 1.40 2005 3.00 IC50=1.0mM // 1yc5.pdf (NCA) +1z9h 2.60 2005 3.00 IC50=1mM // 1z9h.pdf (IMN) +1zm7 2.20 2005 3.00 IC50>1000uM // 1zm7.pdf (TTP) +2f1b 1.45 2006 3.00 IC50=1000uM // 2f18.pdf (GB3) +2h2e 2.60 2006 3.00 Kd>1000uM // 2h2e.pdf (SA8) +2q8h 2.00 2007 3.00 Kd=1mM // 2q8g.pdf (TF4) +2r0y 1.75 2007 3.00 Kd=1mM // 2r0y.pdf (13-mer) +2rka 1.95 2008 3.00 Ki=1mM // 2rk7.pdf (PGA) +2v3u 1.74 2007 3.00 Kd=1mM // 2v3u.pdf (DSN) +2vin 1.90 2008 3.00 IC50=1mM // 2vin.pdf (505) +2vtm 2.25 2008 3.00 IC50=1mM // 2vta.pdf (LZM) +2wa3 2.50 2010 3.00 IC50=1mM // 2w0x.pdf (A29) +2xgm 2.55 2010 3.00 Kd=1mM // 2xgm.pdf (LXN) +2xgo 2.60 2010 3.00 Kd=1mM // 2xgm.pdf (ZKD) +2xp3 2.00 2011 3.00 IC50>1000uM // 2xp3.pdf (B21) +2ych 2.20 2011 3.00 Kd<1mM // 2ych.pdf (ATP) +3ap7 1.53 2011 3.00 Kd=0.99mM // 3ap4.pdf (3-mer) +3d9o 2.00 2008 3.00 Kd=1mM // 3d9k.pdf (14-mer) +3eka 3.10 2009 3.00 IC50=1mM // 3eka.pdf (ASC) +3grj 2.49 2009 3.00 Ki=1mM // 3gqz.pdf (G14) +3ime 2.39 2009 3.00 Kd=1000uM // 3imc.pdf (BZ2) +3nf8 1.90 2011 3.00 IC50>1000uM // 3nf6.pdf (CDQ) +3nk8 1.15 2010 3.00 Kd>1mM // 3nk8.pdf (JKZ) +3ob0 2.85 2011 3.00 IC50~1mM // 3oay.pdf (2M6) +4b2i 1.30 2013 3.00 Kd=1.0mM // 4b2i.pdf (LZ1) +4fe9 2.00 2012 3.00 Kd=990.1uM // 4fe9.pdf (MTT) +4k0o 2.15 2013 3.00 Kd=1mM // 4k0o.pdf (NAG-MBG) +4k5z 1.80 2013 3.00 IC50>1000uM // 4k2y.pdf (1P7) +4k64 2.60 2013 3.00 Kd>1mM // 4k62.pdf (3-mer) +4k72 1.90 2014 3.00 Ki>1000uM // 4joe.pdf (10-mer) +4l51 1.90 2013 3.00 Kd=995uM // 4l4z.pdf (HSX) +4l5j 2.60 2013 3.00 Kd~1mM // 4l4z.pdf (HSX) +4lkh 3.10 2013 3.00 Kd>1.0mM // 4kol.pdf (SIA-NAG) +4llk 1.55 2014 3.00 Ki=990uM // 4lkq.pdf (MEW) +4m5r 1.40 2013 3.00 IC50=1000uM // 4ln7.pdf (MSR) +4o7d 2.30 2014 3.00 IC50~1mM // 4o7d.pdf (ONL) +4oyp 2.28 2014 3.00 IC50>1000uM // 4oya.pdf (BZ2) +4oz2 2.10 2014 3.00 IC50>1000uM // 4oya.pdf (1Z6) +4r3w 1.91 2014 3.00 Ki=1.0mM // 4r3w.pdf (A2P) +4txs 2.78 2015 3.00 Kd=1.01mM // 4txs.pdf (3AQ) +4u0w 2.00 2015 3.00 Kd=1mM // 4u0v.pdf (16G) +4wh9 1.50 2014 3.00 IC50=1mM // 4wh7.pdf (3M8) +5a5o 2.04 2015 3.00 IC50>1mM // 5a5n.pdf (J5I) +5aqr 1.91 2016 3.00 Kd=1mM // 5aqf.pdf (N8Y) +5c7b 2.68 2015 3.00 IC50=1mM // 5c0k.pdf (4YD) +5ehw 1.39 2016 3.00 Kd=1005uM // 5eh5.pdf (5OO) +5fnq 1.91 2016 3.00 IC50>1000uM // 5fnq.pdf (S0W) +5jah 2.06 2016 3.00 IC50>1mM // 5jad.pdf (6HQ) +5l97 2.05 2016 3.00 IC50>1000uM // 5l8t.pdf (6RW) +5lz2 2.10 2016 3.00 IC50~1mM // 5lyy.pdf (7BX) +5tpc 2.00 2017 3.00 Kd=1.0mM // 5tpb.pdf (6-mer) +5u66 1.70 2017 3.00 Kd~1mM // 5u4y.pdf (15-mer) +5ye8 1.85 2018 3.00 IC50~1mM // 5ye7.pdf (8U3) +6fh6 2.08 2018 3.00 IC50>1000uM // 6fg6.pdf (D8Q) +6fh7 2.10 2018 3.00 IC50>1000uM // 6fg6.pdf (EN2) +6ftz 1.67 2018 3.00 Kd=1000uM // 6fty.pdf (E7E) +6gjy 1.29 2018 3.00 Kd>1000uM // 6gjy.pdf (F1Z) +6n17 1.64 2019 3.00 IC50=1.01mM // 6dhu.pdf (K8Y) +6quv 1.48 2019 3.00 Kd=1mM // 6quu.pdf (JJN) +1g42 1.80 2001 3.01 Ki=0.97mM // 1g42.pdf (CP2) +1utm 1.50 2004 3.01 Kd=0.972mM // 1utm.pdf (PEA) +4g0p 1.80 2012 3.01 Kd=0.98mM // 4g0p.pdf (U5P) +5jan 2.12 2016 3.01 Kd=980uM // 5jad.pdf (6HP) +2vmd 1.90 2008 3.02 Kd=0.95mM // 2vmc.pdf (MBG) +3dc2 2.70 2008 3.02 Ki=950uM // 3dc2.pdf (TLA) +3fuk 1.95 2009 3.02 IC50=966uM // 3fts.pdf (58Z) +4q81 1.55 2015 3.02 Ki=950uM // 4q7p.pdf (7MH) +4xm8 2.70 2015 3.02 IC50=950uM // 4xm6.pdf (41T) +5z4h 2.00 2018 3.02 IC50=0.95mM // 5z4h.pdf (A8K) +6f6n 2.15 2018 3.02 Kd=0.95mM // 6f5u.pdf (SRE) +6n19 1.50 2019 3.02 IC50=0.96mM // 6dhu.pdf (K8V) +1ogd 1.95 2003 3.03 Kd=0.93mM // 1ogd.pdf (RIP) +1ws5 1.90 2005 3.03 Kd=0.926mM // 1ws5.pdf (MAM) +2ggu 1.90 2006 3.03 IC50=0.94mM // 2ggu.pdf (MLR) +2ha3 2.25 2006 3.03 Kd=930uM // 2h9y.pdf (CHT) +3adv 2.27 2010 3.03 Kd=933uM // 3ads.pdf (SRO) +3esj 2.70 2009 3.03 Kd=0.925mM // 3elc.pdf (CC7) +4lm2 1.55 2014 3.03 Ki=940uM // 4lkq.pdf (8ZE) +4qp2 2.23 2015 3.03 Kd=940uM // 4qp1.pdf (36R) +5aoi 1.78 2015 3.03 Kd=940uM // 5ab9.pdf (RZH) +1rtf 2.30 1997 3.04 Ki=910uM // 1rtf.pdf (BEN) +2pcu 1.60 2007 3.04 IC50=910uM // 2pcu.pdf (5-mer) +3ay0 3.05 2011 3.04 Kd=910uM // 3axz.pdf (ADN) +3t08 2.00 2012 3.04 Ki=0.91mM // 3t08.pdf (IPT) +3t1m 1.55 2011 3.04 Kd=0.91mM // 3t1l.pdf (DQT) +3zvv 2.50 2011 3.04 IC50=915uM // 3zvv.pdf (XAZ) +4i7k 1.72 2013 3.04 Kd=905uM // 4i7j.pdf (MBN) +4lm4 1.48 2014 3.04 Ki=910uM // 4lkq.pdf (JPZ) +5fls 1.67 2016 3.04 Kd=905uM // 5eh5.pdf (6ZX) +1f74 1.60 2000 3.05 Ki=0.9mM // 1f74.pdf (NAY) +1gvk 0.94 2002 3.05 Ki=0.89mM // 1gvk.pdf (4-mer) +1gzg 1.66 2002 3.05 IC50=0.9mM // 1gzg.pdf (LAF) +1o41 1.70 2004 3.05 IC50=0.9mM // 1o41.pdf (300) +1pum 2.30 2004 3.05 IC50=0.9mM // 1pum.pdf (GLB) +1uj5 2.00 2004 3.05 Ki=0.89mM // 1uj5.pdf (5RP) +1uj6 1.74 2004 3.05 Ki=0.89mM // 1uj6.pdf (A5P) +2ohl 2.65 2007 3.05 Kd=900uM // 2ohl.pdf (2AQ) +2vcw 1.95 2008 3.05 IC50=890uM // 2vcq.pdf (ZZA) +4g5f 2.33 2013 3.05 Kd=0.9mM // 4ddh.pdf (0JD) +4guj 1.50 2012 3.05 Kd=0.9mM // 4gui.pdf (SKM) +4u5v 1.97 2015 3.05 Kd=0.9mM // 4u54.pdf (RH2) +5abe 2.00 2015 3.05 Ki=890uM // 5abe.pdf (XQO) +5ort 2.56 2017 3.05 Kd=894uM // 5orl.pdf (A5Z) +6ncn 1.82 2019 3.05 Kd=900uM // 6ncn.pdf (KJM) +2jfh 1.97 2007 3.06 Ki=870uM // 2jfh.pdf (LK1) +2ksa NMR 2010 3.06 Ki=871uM // 2ks9.pdf (11-mer) +3atm 1.72 2011 3.06 IC50=873uM // 3atm.pdf (TSS) +3hw1 2.48 2009 3.06 IC50=0.87mM // 3hvg.pdf (EV2) +3rxi 1.60 2011 3.06 IC50=873uM // 3rxi.pdf (TSS) +3rxj 1.70 2011 3.06 IC50=873uM // 3rxj.pdf (GBS) +4csy 2.41 2014 3.06 Kd=878uM // 4c16.pdf (SIA-MAG-GAL-FUC) +4nyi 2.96 2014 3.06 Kd=868uM // 4nyi.pdf (2PX) +1rnm 2.00 1996 3.07 Ki=844.2uM // 1rnm.pdf (C5P) +1s26 3.00 2004 3.07 Ki=0.85mM // 1s26.pdf (APC) +3mof 1.75 2010 3.07 Ki=860uM // 3moe.pdf (OXL) +4yrs 2.75 2015 3.07 IC50=0.85mM // 4yrs.pdf (4JS) +6fh3 1.85 2019 3.07 Kd=850uM // 6fh2.pdf (RPI) +1hiy 2.60 2001 3.08 Kd=0.83mM // 1hiy.pdf (3AN) +1y1z 1.50 2005 3.08 Ki=0.831mM // 1y1z.pdf (192) +4yv1 1.85 2015 3.08 IC50=830uM // 4yv0.pdf (4K2) +5ehv 1.21 2016 3.08 Kd=826uM // 5eh5.pdf (5ON) +6ew6 1.39 2018 3.08 Kd>829uM // 6ew6.pdf (C0H) +1mdl 1.85 1996 3.09 Ki=810uM // 1mdl.pdf (RMN) +1ugw 1.70 2003 3.09 Kd=0.82mM // 1ugw.pdf (GAL) +4eh5 2.00 2012 3.09 IC50=818uM // 4eh2.pdf (0OM) +6pml 2.00 2019 3.09 Kd=820uM // 6pmf.pdf (OR4) +1a5v 1.90 1998 3.10 IC50=800uM // 1a5v.pdf (_Y3) +1af2 2.30 1997 3.10 Ki=0.8mM // 1af2.pdf (__U) +1ec9 2.00 2000 3.10 Ki=0.8mM // 1ec9.pdf (XYH) +1pu7 1.93 2003 3.10 Ki=0.8mM // 1pu7.pdf (39A) +1pu8 2.13 2003 3.10 Ki=0.8mM // 1pu8.pdf (EA1) +1swi 2.60 1996 3.10 Kd=800uM // 1swi.pdf (BNZ) +2xdl 1.98 2010 3.10 Kd=790uM // 2xdk.pdf (2DL) +3buf 2.30 2008 3.10 Kd=800uM // 3bra.pdf (AEG) +3f78 1.60 2009 3.10 Kd=800uM // 3f78.pdf (ICF) +3mo8 1.69 2010 3.10 Kd=0.8mM // 3mo8.pdf (12-mer) +4cjr 1.80 2014 3.10 Kd=793uM // 4cie.pdf (FYM) +4j79 1.56 2013 3.10 Kd>800uM // 4j73.pdf (6-mer) +4kz6 1.68 2014 3.10 Ki=0.8mM // 4kz3.pdf (ZB6) +4pl6 1.68 2015 3.10 Kd=0.8mM // 4pl6.pdf (11-mer) +4pxf 2.75 2014 3.10 Kd=0.8mM // 4pxf.pdf (11-mer) +4y2j 2.15 2015 3.10 IC50=800uM // 4y2j.pdf (49G) +4y64 1.60 2015 3.10 Ki=790uM // 4y64.pdf (48C) +5aqq 2.72 2016 3.10 Kd=0.8mM // 5aqf.pdf (BBW) +5cr7 2.90 2016 3.10 Ki=0.79mM // 5cr7.pdf (5WO) +5eh8 1.38 2016 3.10 Kd=791uM // 5eh5.pdf (5O6) +5ggo 1.50 2016 3.10 Kd=0.8mM // 5ggo.pdf (2-mer) +5lzg 1.13 2017 3.10 IC50~0.8mM // 5lzg.pdf (7BN) +5lzh 1.13 2017 3.10 IC50~0.8mM // 5lzg.pdf (7BN) +5orw 2.00 2017 3.10 Kd=796uM // 5orl.pdf (A6E) +1k2i 1.80 2001 3.11 IC50=0.78mM // 1k2i.pdf (SN1) +1uod 1.90 2004 3.11 Kd=0.78mM // 1uod.pdf (G3H) +2ay6 2.20 1999 3.11 Kd=0.78mM // 2ay6.pdf (3IB) +2lto NMR 2013 3.11 Kd=770uM // 2lto.pdf (13-mer) +2lwi NMR 2013 3.11 Ki=773uM // 2lwi.pdf (KOB) +3c2r 2.40 2008 3.11 Kd=0.78mM // 3c2f.pdf (PHT) +3msj 1.80 2010 3.11 IC50=770uM // 3msj.pdf (EV3) +4aj1 1.87 2012 3.11 Kd=770uM // 4aj1.pdf (AJ1) +4ajk 2.03 2012 3.11 Kd=770uM // 4aj1.pdf (88S) +4d52 1.76 2015 3.11 Kd=775uM // 4ah4.pdf (GIV) +4gbz 2.89 2012 3.11 Kd=0.77mM // 4gby.pdf (BGC) +4wf4 1.70 2015 3.11 Kd=777uM // 4wet.pdf (WF4) +5enb 1.73 2016 3.11 IC50=0.78mM // 5enb.pdf (5Q5) +1h9l 1.67 2001 3.12 Ki=0.76mM // 1h9l.pdf (5-mer) +2ksb NMR 2010 3.12 Ki=754uM // 2ks9.pdf (11-mer) +4bt3 1.10 2013 3.12 Ki=0.76mM // 4bt3.pdf (WTZ) +4cgi 2.07 2013 3.12 Kd=752uM // 4ce9.pdf (NZL) +4uct 2.10 2015 3.12 IC50=767uM // 4uct.pdf (5U1) +5ey4 1.86 2016 3.12 Kd=750uM // 5evz.pdf (DTP) +1ax0 1.90 1998 3.13 Kd=0.746mM // 1ax0.pdf (A2G) +3kac 2.00 2009 3.13 IC50=740uM // 3kab.pdf (4BX) +5c5t 1.60 2015 3.13 Kd=746uM // 5c5t.pdf (AKG) +6d1k 1.20 2019 3.13 Ki=741.3uM // 6d15.pdf (M3Q) +6dhu 1.63 2019 3.13 IC50=0.74mM // 6dhu.pdf (GHM) +6die 1.78 2019 3.13 IC50=0.74mM // 6dhu.pdf (GHM) +6qhg 1.48 2019 3.13 Kd=737uM // 6qhg.pdf (MGT) +2f1a 1.45 2006 3.14 IC50=720uM // 2f18.pdf (GB2) +2ya7 1.89 2011 3.14 Ki=0.72mM // 2ya5.pdf (ZMR) +3odk 2.30 2010 3.14 IC50=720uM // 3odk.pdf (ODK) +4b34 1.55 2013 3.14 Kd=0.73mM // 4b2i.pdf (ABV) +6cea 1.60 2018 3.14 Kd>720uM // 6ce6.pdf (EYY) +6g27 1.65 2019 3.14 Kd=731uM // 6g24.pdf (EHE) +1e6q 1.35 2001 3.15 Ki=0.7mM // 1e6q.pdf (NTZ) +1eei 2.00 2000 3.15 IC50=0.7mM // 1eei.pdf (GAA) +1k9q NMR 2001 3.15 Kd=700uM // 1k9q.pdf (5-mer) +1noi 2.50 1996 3.15 Ki=700uM // 1noi.pdf (NTZ) +1noj 2.40 1996 3.15 Ki=700uM // 1noj.pdf (NTZ) +1nok 2.40 1996 3.15 Ki=700uM // 1nok.pdf (NTZ) +1rin 2.60 1993 3.15 Kd=0.7mM // 1rin.pdf (MAN) +2fr8 2.60 2006 3.15 Kd=700uM // 2fr8.pdf (NAD) +2p8n 1.94 2007 3.15 Kd=0.7mM // 2p8n.pdf (ADE) +3cgy 2.60 2008 3.15 Kd=715uM // 3cgy.pdf (RDC) +3e73 2.80 2009 3.15 Kd=0.7mM // 3e73.pdf (GSH) +4de5 2.25 2013 3.15 Kd=0.7mM // 4ddh.pdf (0JD) +4fzj 1.63 2013 3.15 Kd=0.7mM // 4ddh.pdf (0W1) +4lw1 1.63 2013 3.15 Kd=710uM // 4luo.pdf (1XS) +4x0z 1.85 2015 3.15 Kd=0.7mM // 4x0z.pdf (4-mer) +5e5g 1.95 2016 3.15 Kd=700uM // 5e2l.pdf (DTR) +5flo 1.66 2016 3.15 Kd=709uM // 5eh5.pdf (J4K) +5fnf 2.10 2016 3.15 Kd=700uM // 5fnf.pdf (TQL) +6a87 2.41 2019 3.15 Kd=0.7mM // 6a86.pdf (2-mer) +6cc9 NMR 2018 3.15 Kd=700uM // 6cc9.pdf (EWS) +6ccx NMR 2018 3.15 Kd=700uM // 6cc9.pdf (EWS) +6cyh 1.49 2019 3.15 Kd=708uM // 6cyg.pdf (N5A) +2ymd 1.96 2012 3.16 Kd=693uM // 2ymd.pdf (SRO) +3ad8 2.20 2010 3.16 Kd=0.69mM // 3ad7.pdf (PYC) +3ecn 2.10 2008 3.16 IC50=698uM // 3ecn.pdf (IBM) +3f34 1.68 2009 3.16 Kd=0.69mM // 3f33.pdf (DIE) +3f35 1.92 2009 3.16 Kd=0.69mM // 3f33.pdf (DIE) +3kpu 2.40 2010 3.16 Kd=690uM // 3kpj.pdf (ES1) +3lk0 2.04 2010 3.16 Kd=696.9uM // 3lk0.pdf (Z80) +4eh2 2.00 2012 3.16 IC50=692uM // 4eh2.pdf (0OK) +4pli 1.65 2015 3.16 Kd=0.69mM // 4pl6.pdf (11-mer) +5n1x 1.72 2017 3.16 Kd=689uM // 5n1v.pdf (8HH) +4hnc 1.89 2013 3.17 Ki=0.67mM // 4fp1.pdf (0UT) +4uce 2.95 2015 3.17 Kd=680uM // 4uc8.pdf (MZS) +4x3i 1.80 2015 3.17 Ki=671uM // 4x3h.pdf (7-mer) +5fot 1.19 2016 3.17 Kd=680uM // 5fot.pdf (6-mer) +5fox 1.30 2016 3.17 Kd=675uM // 5fot.pdf (6-mer) +5ose 1.90 2017 3.17 Kd=681uM // 5orl.pdf (A98) +6cv8 NMR 2018 3.17 Kd=0.68mM // 6cus.pdf (I3P) +1b9s 2.50 1999 3.18 IC50>667uM // 1b9s.pdf (FDI) +1lbk 1.86 2002 3.18 Kd=668uM // 1lbk.pdf (GSH) +1ro7 1.80 2004 3.18 Ki=657uM // 1ro7.pdf (CSF) +2wik 2.10 2009 3.18 Kd=660uM // 2wid.pdf (TC5) +3at1 2.80 1990 3.18 Ki=0.66mM // 3at1.pdf (PCT) +3bug 2.50 2008 3.18 Kd=660uM // 3bra.pdf (AEH) +3kid 2.71 2009 3.18 Ki=656uM // 3kid.pdf (2BS) +1o6i 1.70 2003 3.19 Ki=0.65mM // 1o6i.pdf (0HZ) +2zdx 2.54 2008 3.19 IC50=648uM // 2zdx.pdf (P4A) +3dxh 1.40 2009 3.19 Ki=0.65mM // 3dxh.pdf (UDP) +3g1v 1.30 2009 3.19 Ki=645uM // 3g1v.pdf (5FU) +4gzx 2.45 2012 3.19 Kd=645uM // 4gzp.pdf (2-mer) +4mlx 1.65 2014 3.19 Ki=0.65mM // 4mlt.pdf (TM7) +6dyn 2.10 2019 3.19 Kd=638.9uM // 6dyn.pdf (HSM) +6f6i 2.40 2018 3.19 Kd=0.65mM // 6f5u.pdf (8PR) +6pvy 1.74 2019 3.19 Kd=639uM // 6pmf.pdf (OZG) +6ssy 1.62 2019 3.19 Kd=649uM // 6ssy.pdf (P7I) +1axz 1.95 1998 3.20 Kd=0.637mM // 1axz.pdf (GAL) +2nd0 NMR 2016 3.20 Kd=635uM // 2ncz.pdf (19-mer) +2w0x 2.12 2009 3.20 IC50=625uM // 2w0x.pdf (PD2) +2wij 2.10 2009 3.20 Kd=630uM // 2wid.pdf (TN7) +3kab 2.19 2009 3.20 IC50=630uM // 3kab.pdf (4BL) +4nrm 2.17 2014 3.20 IC50=627.9uM // 4nrm.pdf (FLC) +5cs6 1.88 2016 3.20 Kd=630uM // 5cs6.pdf (K82) +5d9p 1.80 2015 3.20 Kd=0.63mM // 5d9p.pdf (NBG) +5flp 1.71 2016 3.20 Kd=631uM // 5eh5.pdf (6J5) +5ijr 1.52 2017 3.20 Kd=637uM // 5ijr.pdf (HRG) +1s5z 2.00 2005 3.21 Kd=0.62mM // 1s5z.pdf (SON) +3fty 2.15 2009 3.21 IC50=619uM // 3fts.pdf (3IP) +5mwo 1.96 2017 3.21 IC50=610uM // 5mwo.pdf (J6W) +5osd 1.99 2017 3.21 Kd=619uM // 5orl.pdf (A9B) +6tim 2.20 1992 3.21 Ki=0.61mM // 6tim.pdf (G3P) +1br6 2.30 1998 3.22 Ki=0.6mM // 1br6.pdf (PT1) +1e6s 1.35 2000 3.22 Ki=0.6mM // 1e6s.pdf (GOX) +1e72 1.60 2001 3.22 Ki=0.6mM // 1e72.pdf (GOX) +1evh 1.80 1999 3.22 Kd=602uM // 1evh.pdf (7-mer) +1ew9 2.00 2002 3.22 Ki=0.6mM // 1ew9.pdf (MMQ) +1k1y 2.40 2003 3.22 Ki=0.6mM // 1k1y.pdf (ACR) +1q5l NMR 2003 3.22 Kd=600uM // 1q5l.pdf (7-mer) +1qwu 2.03 2003 3.22 Ki=0.6mM // 1qwu.pdf (GUL) +1tog 2.31 2004 3.22 Kd=0.6mM // 1tog.pdf (HCI) +1x6u 2.70 2005 3.22 Ki=0.6mM // 1x6u.pdf (DO8) +1zc9 2.00 2006 3.22 Kd=0.6mM // 1zc9.pdf (PMP) +2bv4 1.00 2006 3.22 IC50=600uM // 2bv4.pdf (MMA) +2ri9 1.95 2008 3.22 Ki=0.6mM // 2ri9.pdf (LDY) +2uy3 1.90 2007 3.22 Ki=600uM // 2uy3.pdf (H33) +3aru 1.90 2011 3.22 Kd=600uM // 3arp.pdf (PNX) +3i8t 2.10 2011 3.22 Kd=600uM // 3i8t.pdf (LBT) +4n5d 2.06 2013 3.22 Kd=607uM // 4n5d.pdf (2FQ) +4tyl 1.85 2014 3.22 Kd=600uM // 4tyl.pdf (39O) +4wn0 2.20 2016 3.22 IC50=0.6mM // 4wn0.pdf (G3P) +5go2 1.91 2017 3.22 Kd=600uM // 5go2.pdf (CIT) +5n1y 1.39 2017 3.22 Kd~600uM // 5c0h.pdf (10-mer) +5ou2 1.45 2018 3.22 Ki=609uM // 5ou1.pdf (36Y) +1px4 1.60 2004 3.23 Ki=0.59mM // 1px4.pdf (IPT) +2gmk 1.65 2006 3.23 Ki=590uM // 2gmk.pdf (AMP) +3zsy 2.20 2012 3.23 Kd=595uM // 3zcm.pdf (OM3) +4kc4 1.60 2013 3.23 IC50=584uM // 4kc1.pdf (WS3) +4lm1 1.60 2014 3.23 Ki=590uM // 4lkq.pdf (7ZE) +4unp 2.30 2015 3.23 Kd=590uM // 4unn.pdf (TXW) +5ene 1.49 2016 3.23 IC50=0.59mM // 5ene.pdf (5Q8) +5qay 1.70 2018 3.23 Kd=590uM // 5qa4.pdf (X6P) +2r8q 1.50 2007 3.24 IC50=580uM // 2r8q.pdf (IBM) +3qfz 2.39 2011 3.24 Ki=570uM // 3qfz.pdf (NOJ-SO4) +4b2l 1.50 2013 3.24 Kd=0.57mM // 4b2i.pdf (TR7) +4k60 1.50 2013 3.24 IC50=570uM // 4k2y.pdf (1P8) +4luo 1.54 2013 3.24 Kd=580uM // 4luo.pdf (1DZ) +4qlk 1.83 2015 3.24 Ki=0.57mM // 4qlj.pdf (CTT) +4y2u 2.75 2015 3.24 IC50=580uM // 4y2j.pdf (49R) +5o0a 1.81 2017 3.24 Kd=0.58mM // 5o0a.pdf (9FH) +6er3 1.37 2018 3.24 Kd=0.57mM // 6er3.pdf (2-mer) +6g9b 2.26 2018 3.24 Kd=582uM // 6g95.pdf (IXX) +1v2j 1.90 2004 3.25 Ki=566uM // 1v2j.pdf (BEN) +2ndo NMR 2017 3.25 Kd=565uM // 2ndo.pdf (SFQ) +3ta1 1.90 2011 3.25 Kd=568uM // 3ta1.pdf (ADP) +4lm0 1.66 2014 3.25 Ki=560uM // 4lkq.pdf (5NI) +4zij 1.78 2016 3.25 Kd=565uM // 4zij.pdf (SFQ) +5oxl 2.66 2018 3.25 Kd=0.56mM // 5oxk.pdf (2-mer) +1l5s 2.10 2002 3.26 Kd=550uM // 1l5s.pdf (URC) +3t1l 1.60 2011 3.26 Kd=0.55mM // 3t1l.pdf (MQT) +4egh 1.60 2012 3.26 IC50=550uM // 4egh.pdf (0OY) +4k66 3.00 2013 3.26 Kd=554uM // 4k62.pdf (4-mer) +4wkt 1.78 2014 3.26 Ki=0.55mM // 4wks.pdf (BUB) +5yas 2.20 1999 3.26 Ki=0.55mM // 5yas.pdf (FAC) +1axr 2.30 1998 3.27 Ki=540uM // 1axr.pdf (HTP) +3ioe 1.95 2009 3.27 Kd=540uM // 3iob.pdf (A7D) +4jbl 2.00 2013 3.27 Kd=0.54mM // 4il5.pdf (MET) +5jzs 2.27 2017 3.27 IC50=0.54mM // 5jz9.pdf (FGZ) +5kdf 2.45 2016 3.27 IC50=540uM // 5kde.pdf (6RU) +1bcu 2.00 1998 3.28 Kd=0.53mM // 1bcu.pdf (PRL) +1g9t 2.80 2002 3.28 Ki=526uM // 1g9t.pdf (5GP) +1x07 2.20 2005 3.28 Kd=520uM // 1x07.pdf (IPE) +2xgs 2.39 2010 3.28 Kd=0.530mM // 2xgm.pdf (44P) +3d52 1.60 2008 3.28 Ki=520uM // 3d4y.pdf (GHR) +3ms4 2.07 2011 3.28 IC50=524.3uM // 3mqf.pdf (21N) +3tfu 1.94 2011 3.28 Ki=520uM // 3tfu.pdf (PL8) +3zsx 1.95 2012 3.28 Kd=519uM // 3zcm.pdf (N44) +4eh7 2.10 2012 3.28 IC50=520uM // 4eh2.pdf (0OO) +4fl1 1.79 2012 3.28 Kd=520uM // 4fl1.pdf (ANP) +4yv0 1.95 2015 3.28 IC50=530uM // 4yv0.pdf (4JW) +5moe 1.89 2017 3.28 Kd=520uM // 5ct0.pdf (OQC) +5odu 1.56 2017 3.28 IC50=0.52mM // 5odu.pdf (AMG) +5yf1 2.40 2018 3.28 Kd=0.52mM // 5yf0.pdf (8V0) +5z4o 1.73 2018 3.28 IC50=0.53mM // 5z4h.pdf (HX8) +1ax1 1.95 1998 3.29 Kd=0.515mM // 1ax1.pdf (GLC-GAL) +4f20 2.50 2012 3.29 Kd=0.5083mM // 4f1z.pdf (13-mer) +5duw 1.70 2016 3.29 Kd=510uM // 5duw.pdf (5GO) +6ibk 1.99 2019 3.29 Ki=509uM // 6ibk.pdf (YTW) +1d7j 1.85 1999 3.30 Kd=500uM // 1d7j.pdf (BUQ) +1k9r NMR 2001 3.30 Kd=500uM // 1k9r.pdf (6-mer) +1lt6 2.20 1997 3.30 IC50=0.5mM // 1lt6.pdf (GAA) +1o4e 2.00 2004 3.30 IC50=0.5mM // 1o4e.pdf (299) +1phw 2.36 2004 3.30 Ki=0.5mM // 1phw.pdf (__N) +1tpw 1.90 1995 3.30 Ki=0.5mM // 1tpw.pdf (PGH) +1zd2 3.00 2006 3.30 IC50>500uM // 1zd2.pdf (NC3) +1zd3 2.30 2006 3.30 IC50>500uM // 1zd3.pdf (NC4) +2aq7 2.30 2006 3.30 IC50=500uM // 2aq7.pdf (TL5) +2aqb 2.19 2006 3.30 IC50=500uM // 2aqb.pdf (TL6) +2hd1 2.23 2006 3.30 IC50=500uM // 2hd1.pdf (IBM) +2uxx 2.74 2007 3.30 Ki=500uM // 2uxx.pdf (FAJ) +2vw2 1.70 2008 3.30 Ki=0.5mM // 2vw1.pdf (NHE) +2w0s 2.92 2008 3.30 Kd=0.5mM // 2v54.pdf (BVP) +2xml 2.55 2010 3.30 IC50=500uM // 2xml.pdf (OGA) +3aaq 2.00 2010 3.30 Ki=0.5mM // 3aaq.pdf (ARU) +3avg 1.70 2012 3.30 IC50>500uM // 3av9.pdf (8-mer) +3avh 1.88 2012 3.30 IC50>500uM // 3av9.pdf (8-mer) +3avi 1.70 2012 3.30 IC50>500uM // 3av9.pdf (8-mer) +3avj 1.70 2012 3.30 IC50>500uM // 3av9.pdf (8-mer) +3avk 1.75 2012 3.30 IC50>500uM // 3av9.pdf (8-mer) +3avm 1.88 2012 3.30 IC50>500uM // 3av9.pdf (8-mer) +3avn 2.10 2012 3.30 IC50>500uM // 3av9.pdf (8-mer) +3ch9 2.20 2008 3.30 IC50=500uM // 3ch9.pdf (XRG) +3gv6 1.76 2009 3.30 Kd>500uM // 2l11.pdf (15-mer) +3h2c 2.60 2009 3.30 IC50=500uM // 3h21.pdf (B58) +3hcm 2.00 2010 3.30 Kd=0.5mM // 3hcm.pdf (S45) +3i90 2.00 2009 3.30 Kd>500uM // 2l11.pdf (11-mer) +3i91 1.55 2009 3.30 Kd>500uM // 2l11.pdf (8-mer) +3l7g 2.70 2010 3.30 Ki=0.5mM // 3l7g.pdf (M44) +3n1v 2.18 2010 3.30 IC50=500uM // 3n1v.pdf (3N1) +3n1w 2.56 2010 3.30 IC50>500uM // 3n1v.pdf (3N2) +3n3l 2.74 2010 3.30 IC50>500uM // 3n1v.pdf (MS0) +3n45 1.88 2010 3.30 IC50>500uM // 3n1v.pdf (3N3) +4b6f 2.89 2012 3.30 IC50~500uM // 4b6e.pdf (20L) +4ddh 2.07 2013 3.30 Kd=0.5mM // 4ddh.pdf (MS0) +4gj8 2.50 2013 3.30 Kd>500uM // 4gj8.pdf (0LU/0LW) +4gj9 2.60 2013 3.30 Kd>500uM // 4gj8.pdf (0M2) +4j58 1.28 2014 3.30 IC50>500uM // 4j58.pdf (53Z) +4jss 1.50 2013 3.30 Ki=500uM // 4js6.pdf (BEW) +4mrw 1.96 2014 3.30 Ki=500uM // 4lkq.pdf (MRW) +4msa 1.62 2014 3.30 Ki=500uM // 4lkq.pdf (2ZM) +4np3 1.61 2014 3.30 Kd=0.5mM // 4mrd.pdf (2L2) +4ojq 2.25 2014 3.30 IC50=500uM // 4ojq.pdf (2SX) +4oue 2.35 2014 3.30 Ki>500uM // 4oue.pdf (IPT) +4tz8 2.15 2014 3.30 Kd=500uM // 4tyl.pdf (39U) +4u6e 1.90 2015 3.30 Ki>500uM // 4u1b.pdf (Q02) +4ucr 2.15 2015 3.30 IC50>500uM // 4ucr.pdf (JCF) +4x13 2.00 2015 3.30 Kd=0.5mM // 4x0z.pdf (5-mer) +5ejw 2.60 2016 3.30 Kd=500uM // 5ejw.pdf (5PZ) +5g45 2.07 2016 3.30 Kd=500uM // 5g42.pdf (A7W) +5ggp 1.60 2016 3.30 Kd=0.5mM // 5ggp.pdf (12-mer) +5l96 2.15 2016 3.30 IC50>500uM // 5l8t.pdf (6RZ) +5mgg 2.10 2017 3.30 Kd>500uM // 5mge.pdf (7MU) +5mgl 2.65 2017 3.30 Kd>500uM // 5mge.pdf (7MU) +5mgm 2.80 2017 3.30 Kd>500uM // 5mge.pdf (7MZ) +5mt0 1.29 2017 3.30 Kd~500uM // 5mt0.pdf (QJS) +5mt4 1.65 2017 3.30 Kd~500uM // 5mt0.pdf (M7O) +5oul 1.34 2018 3.30 Kd>500uM // 5oqu.pdf (AWE) +5v19 3.10 2017 3.30 IC50=500uM // 5v19.pdf (8V4) +5vdo 3.22 2017 3.30 Kd>500uM // 5vdo.pdf (1YC) +5vdr 3.04 2017 3.30 Kd>500uM // 5vdo.pdf (9B7) +5vds 2.77 2017 3.30 Kd>500uM // 5vdo.pdf (9BJ) +6bsx 1.65 2018 3.30 IC50>500uM // 5yxh.pdf (E7S) +6hov 1.85 2019 3.30 Kd>500uM // 6hop.pdf (FER) +1i2s 1.70 2002 3.31 Ki=490uM // 1i2s.pdf (CIT) +1pzp 1.45 2004 3.31 Ki=490uM // 1pzp.pdf (FTA) +3msc 1.95 2011 3.31 IC50=484.2uM // 3mqf.pdf (24S) +4kc2 1.70 2013 3.31 IC50=493uM // 4kc1.pdf (WS2) +5c7a 2.36 2015 3.31 IC50=495uM // 5c0k.pdf (4YE) +5fe7 2.08 2016 3.31 Kd=488uM // 5fdz.pdf (5WU) +5l98 2.26 2016 3.31 IC50=490uM // 5l8t.pdf (6RY) +5os1 1.90 2017 3.31 Kd=494uM // 5orl.pdf (A7H) +1pzo 1.90 2004 3.32 Ki=480uM // 1pzo.pdf (CBT) +2wk6 2.50 2009 3.32 Ki=0.48mM // 2wk6.pdf (IUR) +4a4e NMR 2011 3.32 Kd=0.476mM // 4a4e.pdf (2MR) +4cjp 2.00 2014 3.32 Kd=481uM // 4cie.pdf (4D2) +4i7j 1.67 2013 3.32 Kd=480uM // 4i7j.pdf (BNZ) +5gmu 1.80 2017 3.32 Kd=480uM // 5gmu.pdf (7LH) +5l99 2.00 2016 3.32 IC50=481uM // 5l8t.pdf (6S0) +5tg4 1.44 2017 3.32 Ki=475uM // 5tg4.pdf (JW1) +6dlx 1.85 2018 3.32 Kd~480uM // 6cs8.pdf (GXY) +6efj 1.65 2019 3.32 Ki=477uM // 6efj.pdf (O5E) +6mey 1.42 2019 3.32 Ki=479uM // 6efj.pdf (O5E) +6oh3 2.75 2019 3.32 Kd=482uM // 6oh2.pdf (NCC) +6pg3 2.04 2019 3.32 Kd=480uM // 6pg3.pdf (OHJ) +6phx 2.00 2019 3.32 Kd=478.6uM // 6phx.pdf (3-mer) +188l 1.80 1995 3.33 Kd=470uM // 188l.pdf (OXE) +1jlr 2.45 2002 3.33 Kd=465uM // 1jlr.pdf (GTP) +2a3b 1.90 2005 3.33 IC50=469uM // 2a3b.pdf (CFF) +2pnc 2.40 2008 3.33 Ki=466uM // 2pnc.pdf (CLU) +4ab9 1.20 2012 3.33 Kd=466uM // 4ab8.pdf (VXQ) +4b0b 1.90 2012 3.33 Kd=0.47mM // 4b0b.pdf (54F) +4b5t 1.92 2012 3.33 Kd=0.47mM // 4b5s.pdf (2KT) +4b5w 1.79 2012 3.33 Kd=0.47mM // 4b5s.pdf (PYR) +4k2y 2.30 2013 3.33 IC50=470uM // 4k2y.pdf (ES2) +4pd9 3.10 2014 3.33 Kd=470uM // 4pb1.pdf (ADN) +6mv3 NMR 2018 3.33 Kd=470uM // 6mv3.pdf (WW7) +6sy7 2.75 2019 3.33 Kd=0.47mM // 6sy7.pdf (AMP) +2xoi 1.72 2011 3.34 Ki=0.46mM // 2xog.pdf (SFB) +3f33 1.70 2009 3.34 Kd=0.46mM // 3f33.pdf (PFL) +3ry8 1.40 2011 3.34 Kd=460uM // 3ry8.pdf (FLC) +4b32 1.50 2013 3.34 Kd=0.46mM // 4b2i.pdf (03V) +4bt4 1.60 2013 3.34 Ki=0.46mM // 4bt3.pdf (QFH) +4cp5 2.32 2015 3.34 Kd=452uM // 4cp5.pdf (EOI) +4gwk 1.53 2012 3.34 Kd=460uM // 4gwk.pdf (3PG) +4yuy 1.58 2015 3.34 IC50=460uM // 4yuy.pdf (1SQ) +5ehi 1.30 2016 3.34 IC50=452uM // 5e9q.pdf (5O3) +2qcm 1.67 2007 3.35 IC50=450uM // 2qcd.pdf (JW5) +3c2o 2.30 2008 3.35 Kd=0.45mM // 3c2f.pdf (NTM) +3pwk 1.50 2012 3.35 Ki=0.45mM // 3pwk.pdf (L14) +3zxe 1.67 2011 3.35 Kd=450uM // 3zxe.pdf (PGZ) +4gnf 1.55 2013 3.35 Kd=450uM // 4gne.pdf (15-mer) +4joh 1.47 2014 3.35 Ki=450uM // 4joe.pdf (10-mer) +4lkq 1.62 2014 3.35 Ki=450uM // 4lkq.pdf (1XM) +4u7o 2.40 2015 3.35 Kd=450uM // 4u7o.pdf (AN2) +4ucu 2.10 2015 3.35 IC50=447uM // 4ucu.pdf (8HC) +4wet 1.63 2015 3.35 Kd=444uM // 4wet.pdf (WEF) +5wxp 1.75 2018 3.35 Ki=443uM // 5wxf.pdf (4-mer) +5ze6 2.50 2019 3.35 IC50~450uM // 5ze6.pdf (HJX) +6mmo 1.86 2019 3.35 Kd=447uM // 6mmo.pdf (AMP) +6q6f 3.30 2019 3.35 Kd=445.9uM // 6q6f.pdf (HJQ) +1ahy 2.30 1995 3.36 Kd=440uM // 1ahy.pdf (MAE) +2ha7 2.66 2006 3.36 Kd=440uM // 2h9y.pdf (BCH) +2pvv 2.11 2007 3.36 IC50=438uM // 2or4.pdf (OSE) +2vc7 2.05 2008 3.36 Ki=432.7uM // 2vc7.pdf (HT5) +3av9 1.70 2012 3.36 IC50=435uM // 3av9.pdf (8-mer) +3zzh 2.10 2012 3.36 IC50=0.44mM // 3zzf.pdf (ARG) +4cj4 1.80 2014 3.36 Kd=432uM // 4cie.pdf (S3G) +4wyp 1.50 2015 3.36 Kd=440uM // 4wyp.pdf (AMP) +5orz 1.92 2017 3.36 Kd=432uM // 5orl.pdf (A6W) +6gj5 1.50 2019 3.36 Kd=440uM // 6gj5.pdf (F0N) +6gxw 2.07 2018 3.36 IC50=440uM // 6gx3.pdf (FGN) +187l 1.80 1995 3.37 Kd=422uM // 187l.pdf (PXY) +1tnh 1.80 1994 3.37 Ki=0.43mM // 1tnh.pdf (FBA) +1v2u 1.80 2004 3.37 Ki=427uM // 1v2u.pdf (BEN) +1v2v 1.80 2004 3.37 Ki=427uM // 1v2v.pdf (BEN) +2c6g 2.20 2006 3.37 IC50=428uM // 2c6g.pdf (GLU) +2n8t NMR 2016 3.37 Kd=0.43mM // 2n8t.pdf (14-mer) +3d8z 1.98 2009 3.37 Ki=423uM // 3d6o.pdf (TXS) +3n35 2.00 2011 3.37 Kd=431uM // 3n35.pdf (A2G) +4b33 1.50 2013 3.37 Kd=0.43mM // 4b2i.pdf (1NP) +4mrd 2.55 2014 3.37 Kd=428uM // 4mrd.pdf (NAG-BDP) +6mnv 1.65 2019 3.37 Ki=428uM // 6mlf.pdf (JVS) +1z34 2.40 2005 3.38 IC50=0.42mM // 1z34.pdf (2FD) +2fzg 2.25 2006 3.38 Ki=420uM // 2fzg.pdf (EOB) +3a73 2.19 2010 3.38 Kd=420uM // 3a73.pdf (PJ2) +3tay 1.85 2012 3.38 Kd=0.42mM // 3tay.pdf (MN0) +3w07 1.03 2013 3.38 Kd=0.42mM // 3w07.pdf (U5P) +4qll 1.85 2015 3.38 Ki=0.42mM // 4qlj.pdf (CTT) +5l8o 2.39 2016 3.38 Kd=415uM // 5l8n.pdf (CHD) +1toj 1.90 2004 3.39 Kd=0.41mM // 1toj.pdf (HCI) +2j9h 2.40 2006 3.39 Ki=410uM // 2j9h.pdf (GTX) +3mrx 1.95 2011 3.39 IC50=406.5uM // 3mqf.pdf (17S) +4ipn 2.41 2013 3.39 Kd=408.7uM // 4ipn.pdf (1FT) +4lhm 1.52 2014 3.39 Ki=0.41mM // 4lhm.pdf (AZZ) +4ms0 1.79 2014 3.39 Ki=410uM // 4lkq.pdf (2ZX) +5jzb 2.10 2017 3.39 IC50=0.41mM // 5jz9.pdf (6OT) +5lsh 1.06 2017 3.39 Kd=0.41mM // 5lsh.pdf (KTS) +5mxk 1.93 2017 3.39 IC50=410uM // 5mwo.pdf (ZHA) +5os5 1.74 2017 3.39 Kd=410uM // 5orl.pdf (A8K) +6pic 2.03 2019 3.39 IC50=410uM // 6phr.pdf (6XA) +1bxr 2.10 1999 3.40 Ki=0.4mM // 1bxr.pdf (ANP) +1f8d 1.40 2001 3.40 Ki=400uM // 1f8d.pdf (9AM) +1hxk 1.50 2002 3.40 IC50=400uM // 1hxk.pdf (DMJ) +1ikt 1.75 2001 3.40 Kd=400uM // 1ikt.pdf (OXN) +1il9 3.10 2002 3.40 IC50=0.40mM // 1il9.pdf (MOG) +1jt1 1.78 2003 3.40 Ki=400uM // 1jt1.pdf (MCO) +1l83 1.70 1993 3.40 Kd=0.40mM // 1l83.pdf (BNZ) +1m83 2.20 2002 3.40 Kd=0.4mM // 1m83.pdf (ATP) +1uz4 1.71 2004 3.40 Ki=400uM // 1uz4.pdf (IFL) +1way 2.02 2005 3.40 IC50=400uM // 1way.pdf (L02) +220l 1.85 1998 3.40 Kd=0.4mM // 220l.pdf (BNZ) +223l 1.90 1998 3.40 Kd=0.4mM // 223l.pdf (BNZ) +2jbu 3.00 2007 3.40 IC50=400uM // 2jbu.pdf (12-mer) +2jqk NMR 2007 3.40 Kd=402uM // 2jq9.pdf (19-mer) +2q8i 2.60 2007 3.40 IC50=400uM // 2q8g.pdf (RDC) +2qcd 2.03 2007 3.40 IC50=400uM // 2qcd.pdf (U5P) +2rnx NMR 2008 3.40 Kd=402uM // 2rnw.pdf (13-mer) +3d8y 1.72 2009 3.40 Ki=396uM // 3d6o.pdf (T3S) +3jzh 2.05 2009 3.40 Kd=400uM // 3jpx.pdf (5-mer) +3k26 1.58 2009 3.40 Kd=400uM // 3jpx.pdf (12-mer) +4abe 1.30 2012 3.40 Kd=400uM // 4ab8.pdf (913) +5afl 2.35 2015 3.40 IC50=398uM // 5afh.pdf (FHV) +5o4t 1.50 2018 3.40 IC50>400uM // 5mwg.pdf (9KT) +5qaw 2.20 2018 3.40 Kd=400uM // 5qa4.pdf (TVC) +5qaz 2.20 2018 3.40 Kd=400uM // 5qa4.pdf (Q2S) +5uah 4.10 2017 3.40 IC50=398uM // 5uac.pdf (RFP) +6fg6 2.40 2018 3.40 Kd>400uM // 6fg6.pdf (D8Q) +6gzy 2.15 2019 3.40 Kd>400uM // 6gzy.pdf (FHH) +6uhu 2.80 2019 3.40 IC50=400uM // 6ufn.pdf (Q7V) +2v2c 1.89 2008 3.41 Ki=0.39mM // 2v2c.pdf (PGA) +3nba 2.68 2010 3.41 Ki=388uM // 3nba.pdf (APC) +4yas 2.00 1999 3.41 Ki=0.39mM // 4yas.pdf (CLX) +6byk 3.00 2018 3.41 Kd=390uM // 6byk.pdf (12-mer) +6ce8 1.55 2018 3.41 IC50=390uM // 6ce6.pdf (EYV) +6m7i 1.70 2019 3.41 Ki=386uM // 6efj.pdf (J84) +6pht 1.80 2019 3.41 IC50=390uM // 6phr.pdf (OKP) +1hyz 2.30 2001 3.42 IC50=380uM // 1hyz.pdf (TTO) +2qtn 2.40 2008 3.42 Kd=382uM // 2qtn.pdf (NCN) +2sim 1.60 1994 3.42 Ki=0.38mM // 2sim.pdf (DAN) +2w08 1.70 2009 3.42 Kd=380uM // 2w08.pdf (TPO) +3iob 1.80 2009 3.42 Kd=380uM // 3iob.pdf (A4D) +3kqp 2.40 2010 3.42 Kd=380uM // 3kpj.pdf (ES5) +3muk 1.75 2010 3.42 Kd=380uM // 3muk.pdf (8-mer) +3px9 1.89 2011 3.42 IC50=380uM // 3px8.pdf (JP3) +4c71 1.80 2013 3.42 Ki=384.0uM // 4c6u.pdf (7RD) +4d8a 2.18 2012 3.42 IC50=376uM // 4d8a.pdf (0HY) +4llj 1.56 2014 3.42 Ki=380uM // 4lkq.pdf (1XN) +4mi9 1.85 2014 3.42 Ki=376.87uM // 4mho.pdf (26W) +4n8q 2.08 2014 3.42 Ki=380uM // 4n5v.pdf (FA0) +5i38 2.60 2016 3.42 Kd=377uM // 5i38.pdf (KOJ) +5yij 3.18 2018 3.42 Kd=381uM // 5yij.pdf (NAI) +1kti 1.97 2002 3.43 Ki=370uM // 1kti.pdf (AZC) +1ywi NMR 2005 3.43 Kd=371uM // 1ywi.pdf (10-mer) +2c57 3.10 2006 3.43 Ki=370uM // 2c57.pdf (FA1) +2wig 2.15 2009 3.43 Kd=370uM // 2wid.pdf (TC3) +2xog 1.72 2011 3.43 Ki=0.37mM // 2xog.pdf (SFB) +3axz 2.25 2011 3.43 Kd=372uM // 3axz.pdf (ADN) +3ms7 1.95 2011 3.43 IC50=370uM // 3mqf.pdf (22S) +4k67 2.70 2013 3.43 Kd=372uM // 4k62.pdf (3-mer) +4kw6 3.00 2013 3.43 IC50=374uM // 4kw6.pdf (QDO) +5aqv 1.75 2016 3.43 Kd=0.37mM // 5aqf.pdf (KC7) +5ehg 2.02 2016 3.43 IC50=369uM // 5e9q.pdf (5O0) +5osl 1.95 2018 3.43 Kd=375uM // 5oqu.pdf (A9K) +2xp5 1.90 2011 3.44 IC50=360uM // 2xp3.pdf (4FF) +3as2 1.80 2011 3.44 IC50=360uM // 3arp.pdf (POY) +4b4n 1.81 2012 3.44 Kd=362uM // 4b4n.pdf (15-mer) +4umc 2.34 2014 3.44 Ki=360uM // 4uma.pdf (PEQ) +5wi0 2.05 2018 3.44 IC50=360uM // 5wi0.pdf (AQ1) +6exs 2.50 2018 3.44 Ki=362uM // 6exs.pdf (C3H) +6mdq 2.15 2018 3.44 Kd=367uM // 6mdq.pdf (TES) +3nik 1.85 2010 3.45 Kd=358.8uM // 3nih.pdf (4-mer) +4c6z 1.80 2013 3.45 Ki=357.0uM // 4c6u.pdf (TLE) +5ory 1.99 2017 3.45 Kd=357uM // 5orl.pdf (AY4) +1moq 1.57 1998 3.46 Ki=0.35mM // 1moq.pdf (GLP) +1t48 2.20 2004 3.46 IC50=350uM // 1t48.pdf (BB3) +1wcc 2.20 2005 3.46 IC50=350uM // 1wcc.pdf (CIG) +2wi2 2.09 2009 3.46 IC50=350uM // 2wi1.pdf (ZZ3) +2wi3 1.90 2009 3.46 IC50=350uM // 2wi1.pdf (ZZ3) +3blu 2.00 2008 3.46 Ki=0.35mM // 3blu.pdf (PVS) +3dla 2.35 2009 3.46 Kd=0.35mM // 3dla.pdf (NXX) +3muz 1.90 2011 3.46 Ki=0.35mM // 3muz.pdf (IPT) +3nil 1.75 2010 3.46 Kd=343.2uM // 3nih.pdf (4-mer) +3nuy 2.10 2011 3.46 IC50=345uM // 3nuy.pdf (JPZ) +4bhf 2.05 2014 3.46 IC50=343uM // 4bg1.pdf (MZT) +4gby 2.81 2012 3.46 Kd=0.35mM // 4gby.pdf (XYP) +4k5p 1.85 2013 3.46 Ki=345uM // 4k3n.pdf (1OS) +4nrq 2.50 2014 3.46 IC50=347.2uM // 4nrq.pdf (PD2) +4qp6 3.10 2015 3.46 Kd=343uM // 4qp1.pdf (36N) +4tz2 1.70 2014 3.46 Kd=350uM // 4tyl.pdf (39R) +5qal 1.95 2018 3.46 Kd=350uM // 5qa4.pdf (TVZ) +6hgr 1.52 2019 3.46 Ki=350uM // 6hgq.pdf (IMP) +6phz 2.00 2019 3.46 IC50=350uM // 6phr.pdf (FKS) +6q4e 1.06 2019 3.46 Kd=350uM // 6q3b.pdf (HH5) +3mtd 2.10 2011 3.47 IC50=340.5uM // 3mqf.pdf (25E) +3nf7 1.80 2011 3.47 IC50=340uM // 3nf6.pdf (CIW) +3ta0 2.30 2011 3.47 Kd=338uM // 3ta0.pdf (ATP) +4d2d 2.52 2014 3.47 IC50=340uM // 4d2b.pdf (3-mer) +4epy 1.80 2012 3.47 Kd=340uM // 4epr.pdf (0QY) +4h42 2.01 2013 3.47 Ki=341uM // 4h42.pdf (11E) +5ai4 1.93 2015 3.47 IC50=337.1uM // 5ai0.pdf (4VY) +5ma7 1.30 2017 3.47 Kd=336uM // 5lvd.pdf (7K0) +6pvz 1.99 2019 3.47 Kd=341uM // 6pmf.pdf (OZM) +1osv 2.50 2004 3.48 Kd=330uM // 1osv.pdf (13-mer) +1tsi 2.84 1994 3.48 Ki=0.33mM // 1tsi.pdf (4PB) +2c90 2.25 2006 3.48 IC50=330uM // 2c90.pdf (C1M) +2f10 2.90 2006 3.48 Ki=0.33mM // 2f10.pdf (BCZ) +2p3i 1.75 2008 3.48 Kd=0.33mM // 2p3i.pdf (MNA) +3d9m 1.75 2008 3.48 Kd=330uM // 3d9k.pdf (14-mer) +3g1d 1.50 2009 3.48 Ki=330uM // 3g1d.pdf (U) +3gx0 2.30 2009 3.48 Kd=330uM // 3gx0.pdf (GDS) +3nyd 1.23 2011 3.48 Ki=330uM // 3nyd.pdf (3NY) +4k7n 2.30 2014 3.48 Kd=330uM // 4k7i.pdf (MCT) +5eh7 1.43 2016 3.48 Kd=330uM // 5eh5.pdf (5O5) +5fni 1.60 2016 3.48 Kd=330uM // 5eh5.pdf (YIH) +5qaj 2.00 2018 3.48 Kd=330uM // 5qa4.pdf (VBC) +5xg5 1.54 2017 3.48 Kd=0.33mM // 5xg5.pdf (A2G) +5z9e 1.80 2018 3.48 IC50=0.33mM // 5z4h.pdf (27K) +5zlf 2.85 2019 3.48 IC50~330uM // 5ze6.pdf (B29) +1c5o 1.90 2000 3.49 Ki=320uM // 1c5o.pdf (BAM) +1gzc 1.58 2002 3.49 Kd=0.32mM // 1gzc.pdf (LAT) +1pzj 1.46 2004 3.49 IC50=0.32mM // 1pzj.pdf (15B) +1utn 1.15 2004 3.49 Kd=0.321mM // 1utn.pdf (ABN) +2ggx 1.90 2006 3.49 IC50=0.32mM // 2ggx.pdf (NPJ) +2qcf 1.22 2007 3.49 IC50=320uM // 2qcd.pdf (5FU) +3d1v 2.70 2009 3.49 Kd=0.324mM // 3d1v.pdf (D1V) +4avs 1.40 2013 3.49 Kd=322uM // 4avs.pdf (N7P) +4b5s 1.68 2012 3.49 Kd=0.32mM // 4b5s.pdf (PYR) +4nyj 2.85 2014 3.49 Kd=322uM // 4nyi.pdf (2PZ) +5ak6 2.15 2015 3.49 IC50=326.4uM // 5ai0.pdf (YPN) +5eok 2.80 2016 3.49 Kd=320uM // 5eod.pdf (9-mer) +5fnd 2.00 2016 3.49 Kd=320uM // 5fnd.pdf (IQ5) +5i25 2.85 2016 3.49 Kd=324uM // 5eod.pdf (8-mer) +5ybi 2.27 2018 3.49 Kd=322.48uM // 5ybi.pdf (ANP) +6b0v 1.29 2018 3.49 Ki>320uM // 6b0v.pdf (C8G) +6d9x 1.83 2018 3.49 Ki=323uM // 6d9x.pdf (FZM) +6poi 1.77 2019 3.49 Kd=326uM // 6pmf.pdf (OVS) +3fcl 1.70 2009 3.50 IC50=315uM // 3fcf.pdf (3FL) +4i7p 1.60 2013 3.50 Kd=317uM // 4i7j.pdf (ES3) +4n3w 1.90 2014 3.50 Ki=315uM // 4n3w.pdf (15-mer) +4wey 1.55 2015 3.50 Kd=318uM // 4wet.pdf (EG6) +6gbe NMR 2018 3.50 Kd=318uM // 6gbe.pdf (12-mer) +1gz9 1.70 2002 3.51 Kd=0.31mM // 1gz9.pdf (FUC-LAT) +2ohm 2.70 2007 3.51 IC50=310uM // 2of0.pdf (8AP) +2r0h 1.90 2008 3.51 Kd=310uM // 2r0h.pdf (CTO) +3nus 2.75 2011 3.51 IC50=311uM // 3nus.pdf (JNZ) +4lpf 2.30 2013 3.51 Ki=310uM // 4lpf.pdf (3TR) +5aqt 1.90 2016 3.51 Kd=0.31mM // 5aqf.pdf (5P7) +5cp9 1.90 2015 3.51 Kd=0.31mM // 5cp9.pdf (6O5) +5dtt 2.10 2016 3.51 Kd=310uM // 5dtk.pdf (5F5) +5h1u 1.90 2017 3.51 Kd=0.31mM // 5h1t.pdf (6KT) +5m4q 1.73 2017 3.51 Ki=0.31mM // 5m4j.pdf (PRO) +5mby 1.55 2017 3.51 Ki=0.31mM // 5mby.pdf (PRO) +5orx 1.88 2017 3.51 IC50=308uM // 5orl.pdf (A6H) +5qaf 2.15 2018 3.51 Kd=312uM // 5qa4.pdf (S1D) +1imx 1.82 2001 3.52 Kd=300uM // 1imx.pdf (CPQ) +1jys 1.90 2002 3.52 Ki=300uM // 1jys.pdf (ADE) +1o4d 1.85 2004 3.52 IC50=0.3mM // 1o4d.pdf (262) +1o4f 2.00 2004 3.52 IC50=0.3mM // 1o4f.pdf (790) +1ysg NMR 2005 3.52 Kd=0.30mM // 1ysg.pdf (4FC) +2fyv 1.90 2006 3.52 IC50=0.3mM // 2fyv.pdf (W72) +2j27 1.15 2007 3.52 Ki=0.3mM // 2j27.pdf (PGA) +2vw1 2.39 2008 3.52 Ki=0.3mM // 2vw1.pdf (DAN) +3c14 2.68 2009 3.52 Ki=300uM // 3c14.pdf (POP) +3lcu 2.10 2010 3.52 Kd=300uM // 3lcu.pdf (SAH) +3mfw 1.47 2010 3.52 Ki=300uM // 3mfv.pdf (B3U) +3qw6 1.60 2012 3.52 IC50=300uM // 3qw5.pdf (5-mer) +3tf7 2.75 2011 3.52 Kd~300uM // 3tf7.pdf (9-mer) +3zlv 2.50 2013 3.52 IC50=300uM // 3zlt.pdf (HI6) +3zly 2.11 2013 3.52 IC50=300uM // 3zls.pdf (YSO) +4c70 1.75 2013 3.52 Ki=305uM // 4c6u.pdf (TLJ) +4eky 2.45 2012 3.52 Ki=303.0uM // 4ej2.pdf (D1J) +4g93 4.20 2013 3.52 Kd=300uM // 4g93.pdf (0YP) +4hv7 1.87 2012 3.52 IC50=300uM // 4huo.pdf (19J) +4mrz 1.58 2014 3.52 Ki=300uM // 4lkq.pdf (2ZV) +4oyo 1.75 2014 3.52 IC50>300uM // 4oya.pdf (1WC) +4y5i 1.40 2016 3.52 IC50=301.3uM // 4y5i.pdf (9-mer) +5mod 2.08 2017 3.52 Kd=300uM // 5ct0.pdf (86L) +5ok3 1.59 2018 3.52 Kd>300uM // 5ok3.pdf (18-mer) +5qa5 1.95 2018 3.52 Kd=300uM // 5qa4.pdf (L5D) +5vfn 2.39 2017 3.52 Kd=300uM // 5vfj.pdf (HCI) +6eji 2.30 2018 3.52 IC50=303uM // 6eji.pdf (UD2) +6g25 1.43 2019 3.52 Kd=300uM // 6g24.pdf (EHQ) +2b4m 2.80 2006 3.53 Kd=295uM // 2b4m.pdf (PBE) +2y67 1.85 2011 3.53 IC50=292uM // 2y66.pdf (N21) +3avf 1.70 2012 3.53 IC50=295.0uM // 3av9.pdf (8-mer) +3h06 2.80 2009 3.53 IC50=292uM // 3h03.pdf (VBP) +3nf6 1.90 2011 3.53 IC50=295uM // 3nf6.pdf (IMV) +4eh3 2.40 2012 3.53 IC50=292uM // 4eh2.pdf (NAR) +4nmr 1.55 2014 3.53 Kd=298uM // 4nmo.pdf (10-mer) +4orx 1.60 2014 3.53 Kd=297uM // 4oru.pdf (PEU) +4ory 1.80 2014 3.53 Kd=297uM // 4oru.pdf (PEU) +185l 1.80 1995 3.54 Kd=290uM // 185l.pdf (IND) +1vjd 1.90 2004 3.54 Kd=0.286mM // 1vjd.pdf (ATP) +2jbv 1.86 2007 3.54 Kd=0.29mM // 2jbv.pdf (FAO) +2o9v 1.63 2007 3.54 Kd=288uM // 2o9v.pdf (10-mer) +3blt 2.20 2009 3.54 Ki=0.29mM // 3blt.pdf (PSY) +3bm8 2.70 2008 3.54 Ki=0.29mM // 3blu.pdf (PSY) +3nf9 1.95 2011 3.54 IC50=290uM // 3nf6.pdf (CD9) +3obq 1.40 2010 3.54 Kd=290uM // 3obq.pdf (9-mer) +4gng 1.73 2013 3.54 Kd=290uM // 4gne.pdf (15-mer) +5ggk 1.30 2016 3.54 Kd=0.29mM // 5ggk.pdf (MBE) +5qaq 2.40 2018 3.54 Kd=290uM // 5qa4.pdf (S1C) +5v2l 2.10 2017 3.54 Kd=288uM // 5v2l.pdf (ATP) +6f5u 2.07 2018 3.54 Kd=0.29mM // 6f5u.pdf (CQN) +1v2r 1.70 2004 3.55 Ki=278.96uM // 1v2r.pdf (ANH) +2ay3 2.40 1999 3.55 Kd=0.28mM // 2ay3.pdf (MPP) +2cle 1.50 2007 3.55 Kd=280uM // 2cle.pdf (F6F) +2clf 1.70 2007 3.55 Kd=280uM // 2cle.pdf (F6F) +2clm 1.51 2007 3.55 Kd=280uM // 2cle.pdf (F6F) +2hwg 2.70 2006 3.55 Ki=0.28mM // 2hwg.pdf (OXL) +2n7b NMR 2016 3.55 Kd=279uM // 2n7b.pdf (4-mer) +2qwc 1.60 1998 3.55 Ki=280uM // 2qwc.pdf (DAN) +2xah 3.10 2010 3.55 Ki=284uM // 2xaf.pdf (3PL) +3pjg 2.70 2011 3.55 Ki=283uM // 3pjg.pdf (UGA) +3qvu 2.50 2011 3.55 Ki=283uM // 3qvu.pdf (NPO) +4aji 1.93 2012 3.55 Kd=280uM // 4aj1.pdf (88R) +4k3m 1.85 2013 3.55 Kd=281.2uM // 4k3k.pdf (5-mer) +4mjr 1.62 2013 3.55 Ki=283uM // 4mjp.pdf (0LA) +4n98 1.70 2013 3.55 Ki=280uM // 4n94.pdf (4FC) +4nym 3.55 2014 3.55 Kd=279uM // 4nyi.pdf (RND) +5av0 1.85 2015 3.55 IC50=280uM // 5aut.pdf (47X) +5btx 2.10 2015 3.55 Kd=280uM // 5btx.pdf (CMP) +5dts 1.94 2016 3.55 Kd=280uM // 5dtk.pdf (5F8) +5dva 2.50 2016 3.55 Kd=280uM // 5dtk.pdf (5FL) +5fpk 1.34 2016 3.55 Kd=280uM // 5fot.pdf (6-mer) +5l8t 1.85 2016 3.55 IC50=279uM // 5l8t.pdf (6RR) +5vkm 2.20 2017 3.55 Kd=281uM // 5vkk.pdf (2-mer) +6fn9 2.27 2018 3.55 IC50=284uM // 6fn9.pdf (DW8) +6knh 1.76 2019 3.55 IC50=280uM // 6knh.pdf (CIT) +2hrm 1.70 2007 3.56 Kd=278.5uM // 2hr6.pdf (UC5) +2lsp NMR 2012 3.56 Ki=274uM // 2lsp.pdf (13-mer) +2ycm 1.80 2011 3.56 IC50=274uM // 2yc3.pdf (30A) +4joe 1.14 2014 3.56 Ki=275uM // 4joe.pdf (10-mer) +6ccl 1.77 2018 3.56 IC50=273uM // 6cck.pdf (EXG) +1h46 1.52 2003 3.57 Ki=270uM // 1h46.pdf (RNP) +1jwm 2.70 2003 3.57 Kd=270uM // 1jwm.pdf (13-mer) +1np0 2.50 2003 3.57 Ki=270uM // 1np0.pdf (NGT) +2l1r NMR 2010 3.57 Kd=270uM // 2l1r.pdf (SXK) +2rly NMR 2007 3.57 Kd=270uM // 2jup.pdf (8-mer) +3ej5 2.50 2009 3.57 IC50=0.27mM // 3ej5.pdf (EJ5) +3ff3 1.37 2009 3.57 Ki=270uM // 3ff3.pdf (GLU) +4abg 1.52 2012 3.57 Kd=271uM // 4ab8.pdf (91B) +4ck3 1.79 2014 3.57 Kd=268uM // 4cie.pdf (K1T) +4ibb 1.75 2014 3.57 Kd=270.7uM // 4ibb.pdf (1DK) +4q8x 1.55 2015 3.57 Ki=270uM // 4q7p.pdf (7FH) +4xm7 2.70 2015 3.57 IC50=267uM // 4xm6.pdf (41S) +5a7b 1.40 2015 3.57 Kd=271uM // 5a7b.pdf (KMN) +5csh 1.59 2016 3.57 Kd=270uM // 5csh.pdf (54E) +5enf 1.37 2016 3.57 IC50=0.27mM // 5enf.pdf (5Q7) +5jz9 2.68 2017 3.57 IC50=0.27mM // 5jz9.pdf (6OR) +5wpb 1.55 2017 3.57 IC50=270uM // 5wpb.pdf (B8P) +1vjc 2.10 2004 3.58 Kd=0.263mM // 1vjc.pdf (ATP) +3dx1 1.21 2009 3.58 Ki=265uM // 3dx0.pdf (YHO) +4g19 2.00 2012 3.58 IC50=261.5uM // 4g19.pdf (GSH) +4y63 1.30 2015 3.58 Ki=261uM // 4y63.pdf (48O) +5q1g 2.00 2017 3.58 IC50=263uM // 5q0i.pdf (9NM) +5ual 3.89 2017 3.58 IC50=263uM // 5uac.pdf (RFP) +6gjm 1.35 2018 3.58 Kd=266uM // 6gjm.pdf (L36) +1gww 1.80 2003 3.59 Kd=0.258mM // 1gww.pdf (UDP) +1nli 1.93 2003 3.59 Kd=260uM // 1nli.pdf (ADE) +2gsu 2.00 2006 3.59 Ki=260uM // 2gsu.pdf (AMP) +2nn8 1.35 2007 3.59 Kd=260uM // 2nn8.pdf (LAT) +2pgj 1.71 2007 3.59 IC50=0.26mM // 2pgj.pdf (N1C) +2pgl 1.76 2007 3.59 IC50=0.26mM // 2pgj.pdf (N1C) +3sl1 1.90 2011 3.59 Kd=260uM // 3gmz.pdf (FB6) +3x1k 2.55 2015 3.59 Kd=256uM // 3x1k.pdf (ANP) +4cd6 1.64 2014 3.59 Ki=0.26mM // 4cd4.pdf (2-mer) +4cjq 1.70 2014 3.59 Kd=256uM // 4cie.pdf (VXO) +4k3r 1.86 2013 3.59 Kd=259.1uM // 4k3k.pdf (6-mer) +4q7v 1.60 2015 3.59 Ki=260uM // 4q7p.pdf (5MH) +5mxf 1.90 2017 3.59 Kd=0.26mM // 5mxf.pdf (MFU) +6dpz 1.50 2018 3.59 Ki=259uM // 6dpt.pdf (H7D) +6egs 2.70 2018 3.59 Kd=260uM // 6egs.pdf (UD2) +6p8a 1.80 2019 3.59 Kd=255uM // 6p83.pdf (O4D) +6pg4 1.60 2019 3.59 Kd=260uM // 6pg3.pdf (OHG) +1bo5 3.20 1999 3.60 Ki=0.25mM // 1bo5.pdf (FBP) +1d1p 2.20 2000 3.60 Ki=0.25mM // 1d1p.pdf (EPE) +1d7i 1.90 1999 3.60 Kd=250uM // 1d7i.pdf (DSS) +1qw7 1.90 2004 3.60 Ki=0.25mM // 1qw7.pdf (EBP) +1uys 2.80 2004 3.60 Ki=0.25mM // 1uys.pdf (H1L) +1w31 1.90 2005 3.60 Ki=0.25mM // 1w31.pdf (SHO) +1zd4 2.70 2006 3.60 IC50=253uM // 1zd4.pdf (NC6) +2bgr 2.00 2005 3.60 Ki=250uM // 2bgr.pdf (9-mer) +2fzk 2.50 2006 3.60 Ki=250uM // 2fzk.pdf (EOZ) +2oq6 2.00 2007 3.60 IC50=250uM // 2oq6.pdf (OGA) +2q6h 1.85 2007 3.60 IC50=250uM // 2q6h.pdf (CXX) +2qch 1.95 2007 3.60 IC50=250uM // 2qcd.pdf (5IU) +2qpu 1.70 2008 3.60 Kd=0.25mM // 2qpu.pdf (QPU) +2wp1 2.10 2009 3.60 Kd=251uM // 2wp1.pdf (10-mer) +2xdk 1.97 2010 3.60 Kd=250uM // 2xdk.pdf (XDK) +2y68 1.49 2011 3.60 IC50=253uM // 2y68.pdf (T04) +3afk 1.95 2010 3.60 Kd=251.89uM // 3afk.pdf (3-mer) +3b3x 2.50 2007 3.60 Ki=250uM // 3b3x.pdf (A33) +3bb1 2.80 2008 3.60 Kd=0.25mM // 3bb1.pdf (GNP) +3g0i 2.10 2009 3.60 Ki=250uM // 3g0i.pdf (VPR) +3jdw 2.40 1998 3.60 Ki=253uM // 3jdw.pdf (ORN) +3kn0 1.90 2010 3.60 IC50=250uM // 3kmx.pdf (3TO) +3m3o 2.10 2010 3.60 Kd=250.63uM // 3afk.pdf (3-mer) +3pke 1.60 2011 3.60 IC50>250uM // 3pka.pdf (Y10) +3t2p 2.60 2012 3.60 Ki=0.25mM // 3t08.pdf (IPT) +4b3b 1.19 2013 3.60 Kd=250uM // 4b2i.pdf (6-mer) +4c1y 2.23 2014 3.60 Kd=251uM // 4ah4.pdf (MFB) +4meo 1.72 2013 3.60 IC50=250uM // 4men.pdf (25V) +4meq 1.77 2013 3.60 IC50=250uM // 4men.pdf (25O) +5dqf 2.15 2015 3.60 Kd=253uM // 5dqf.pdf (CZE) +5lvr 2.05 2016 3.60 Kd=250uM // 5luu.pdf (78Y) +5qac 2.00 2018 3.60 Kd=250uM // 5qa4.pdf (U4J) +5ujv 2.70 2017 3.60 Kd=249uM // 5ujv.pdf (A8S) +5y97 3.05 2018 3.60 Kd=0.25mM // 5y97.pdf (LAT) +6ahi 1.90 2018 3.60 Kd=252uM // 6ahi.pdf (MET) +6gx3 2.10 2018 3.60 IC50=250uM // 6gx3.pdf (FF2) +8gpb 2.20 1992 3.60 Kd=0.25mM // 8gpb.pdf (AMP) +1g9s 2.80 2002 3.61 Ki=247uM // 1g9s.pdf (IMP) +2kff NMR 2009 3.61 Kd=245uM // 2kff.pdf (12-mer) +2l98 NMR 2011 3.61 Kd=243uM // 2l98.pdf (STL) +2vfz 2.40 2007 3.61 Ki=245uM // 2vfz.pdf (UPF) +3ftu 1.90 2009 3.61 IC50=247uM // 3fts.pdf (RE2) +3jzj 1.40 2010 3.61 Kd=248uM // 3jyr.pdf (ACR) +3sk2 1.01 2011 3.61 Kd=244uM // 3sk2.pdf (GRI) +4a4c 2.70 2012 3.61 Kd=244uM // 2y1n.pdf (12-mer) +4ln2 1.00 2014 3.61 Kd=248uM // 4ln2.pdf (11-mer) +4qp1 2.70 2015 3.61 Kd=247uM // 4qp1.pdf (EMU) +5c91 2.44 2015 3.61 Ki=245.8uM // 5c91.pdf (4YU) +5lud 1.25 2017 3.61 Kd=248uM // 5lud.pdf (76X) +5oqu 2.32 2018 3.61 Kd=244uM // 5oqu.pdf (A4B) +5thi 1.50 2017 3.61 Ki=245uM // 5th4.pdf (0TR) +6beb 2.55 2018 3.61 Kd=246uM // 6beb.pdf (RFV) +6mmc 1.42 2019 3.61 Kd=244uM // 6mmc.pdf (ADP) +1pb9 1.60 2003 3.62 Ki=241uM // 1pb9.pdf (4AX) +3pcc 1.98 1998 3.62 Ki=240uM // 3pcc.pdf (PHB) +3st6 1.75 2012 3.62 Ki=240uM // 3rv6.pdf (RVE) +3udj 1.80 2012 3.62 IC50=242uM // 3udh.pdf (092) +4bkt 2.35 2013 3.62 Kd=240uM // 4bks.pdf (QD0) +4fxj 2.90 2013 3.62 IC50=240uM // 4fxf.pdf (PHE) +4nrc 1.86 2013 3.62 IC50=241uM // 4nr9.pdf (2LY) +4rrf 1.70 2015 3.62 Kd=239.2uM // 4rr6.pdf (A3S) +4wy3 1.89 2015 3.62 IC50=240uM // 4tww.pdf (3X5) +4yym 1.50 2015 3.62 Kd=240uM // 4yy6.pdf (11-mer) +5qae 2.10 2018 3.62 Kd=240uM // 5qa4.pdf (Q4G) +5qao 2.00 2018 3.62 Kd=240uM // 5qa4.pdf (Z8R) +6mll 1.86 2019 3.62 Ki=239uM // 6efj.pdf (N1G) +6mmq 2.02 2019 3.62 Kd=238uM // 6mmq.pdf (cAMP) +6pge 1.76 2019 3.62 Kd=240uM // 6pg3.pdf (OJM) +3fuj 1.90 2009 3.63 IC50=234uM // 3fts.pdf (00G) +3jpx 2.05 2009 3.63 Kd=235uM // 3jpx.pdf (15-mer) +3rxm 1.70 2011 3.63 IC50=232uM // 3rxm.pdf (SW1) +4mm7 2.85 2013 3.63 Ki=235.5uM // 4mm4.pdf (29J) +5dqe 2.18 2015 3.63 Kd=234uM // 5dqe.pdf (5E4) +5ork 2.14 2018 3.63 Kd=234uM // 5oqu.pdf (A4T) +1gyy 1.35 2002 3.64 Ki=230uM // 1gyy.pdf (FHC) +1j5i NMR 2002 3.64 Kd=230uM // 1j5i.pdf (NCZ) +2azr 2.00 2005 3.64 Ki=230uM // 2azr.pdf (982) +2pem 2.95 2007 3.64 Kd=230uM // 2pem.pdf (7-mer) +2qwg 1.80 1998 3.64 IC50=230uM // 2qwg.pdf (G28) +2rk8 2.00 2008 3.64 Ki=230uM // 2rk7.pdf (PPF) +3px8 1.29 2011 3.64 IC50=230uM // 3px8.pdf (JP2) +4bdi 2.32 2013 3.64 IC50=227.7uM // 4bda.pdf (HAU) +4gui 1.78 2012 3.64 Kd=0.23mM // 4gui.pdf (QIC) +4iuo 1.80 2013 3.64 Kd=0.23mM // 4gui.pdf (QIC) +5hog 3.09 2016 3.64 Kd=230uM // 5hog.pdf (17-mer) +5qa9 1.90 2018 3.64 Kd=230uM // 5qa4.pdf (QKU) +6ccs 2.06 2018 3.64 IC50=230uM // 6cck.pdf (EXD) +6g28 1.23 2018 3.64 IC50=228uM // 6g1p.pdf (AR6) +1b9v 2.35 1999 3.65 IC50=224uM // 1b9v.pdf (RA2) +3vws 2.10 2013 3.65 Kd=225uM // 3vws.pdf (VWS) +4agl 1.70 2012 3.65 Kd=225uM // 4agl.pdf (P84) +4y4v 2.04 2015 3.65 Kd=224uM // 4y4v.pdf (DAL) +5aqk 2.09 2016 3.65 Kd=223uM // 5aqf.pdf (GDP) +5o1s 1.90 2018 3.65 IC50=225uM // 5o1s.pdf (9HB) +5qab 2.15 2018 3.65 Kd=226uM // 5qa4.pdf (XEV) +5yum 2.43 2018 3.65 Ki=223uM // 5ypp.pdf (ILE) +6gg5 3.20 2018 3.65 Ki=222uM // 6gg4.pdf (TRP) +6v5l NMR 2019 3.65 Kd=224.17uM // 6v5l.pdf (QPD) +1l6y 1.90 2002 3.66 IC50=0.22mM // 1l6y.pdf (4OX) +2qv7 2.30 2008 3.66 Kd=219uM // 2qv7.pdf (ADP) +2rny NMR 2008 3.66 Kd=218uM // 2rnw.pdf (15-mer) +2v00 1.55 2007 3.66 Kd=0.22mM // 2v00.pdf (V15) +3buh 2.30 2008 3.66 Kd=220uM // 3bra.pdf (AED) +3ex6 1.30 2009 3.66 Ki=220uM // 3ex6.pdf (U5P) +3iny 2.75 2011 3.66 Kd=217uM // 3iny.pdf (7DG) +3oy8 2.19 2010 3.66 Kd=220uM // 3oy8.pdf (2-mer) +3pcn 2.40 1998 3.66 Kd=220uM // 3pcn.pdf (DHY) +3t2q 2.40 2012 3.66 Ki=0.22mM // 3t08.pdf (149) +3tsd 2.65 2011 3.66 Ki=218uM // 3tsd.pdf (XMP) +4aia 1.80 2012 3.66 Kd=220uM // 4ai5.pdf (ADK) +4fl2 2.19 2012 3.66 Kd=220uM // 4fl1.pdf (ANP) +5b6c 1.55 2017 3.66 Kd=221uM // 5b6c.pdf (11-mer) +5ggn 1.21 2016 3.66 Kd=0.22mM // 5ggn.pdf (LEC) +5kh7 1.70 2016 3.66 Kd=220uM // 5b8d.pdf (6T7) +5m17 1.03 2017 3.66 Kd=221uM // 5lyr.pdf (2-mer) +5nzn 1.73 2018 3.66 Ki=220000nM // 5nwe.pdf (G39) +5qak 1.90 2018 3.66 Kd=220uM // 5qa4.pdf (AV4) +6cq1 1.70 2019 3.66 Kd=219uM // 6c3l.pdf (F8J) +6dyr 2.45 2019 3.66 Kd=218.6uM // 6dyr.pdf (HJD) +2bve 2.20 2006 3.67 IC50=215uM // 2bve.pdf (PH5) +3fts 2.33 2009 3.67 IC50=212uM // 3fts.pdf (STL) +3h2m 2.31 2009 3.67 IC50=215uM // 3h21.pdf (B61) +3h2n 2.40 2009 3.67 IC50=212.6uM // 3h21.pdf (B62) +4cig 1.70 2014 3.67 Kd=214uM // 4cie.pdf (X0P) +4ibd 1.84 2014 3.67 Kd=214.6uM // 4ibb.pdf (1DL) +4lnp 1.41 2014 3.67 Kd=214uM // 4ln2.pdf (10-mer) +4mww 1.90 2013 3.67 IC50=214770nM // 4mwq.pdf (G39) +4n99 2.30 2013 3.67 Ki=216uM // 4n94.pdf (2J1) +5er5 1.26 2016 3.67 Kd=215.4uM // 5er5.pdf (ET) +5fog 2.30 2016 3.67 Kd=213uM // 5fog.pdf (VRT) +5fol 1.77 2016 3.67 Kd=215uM // 5fog.pdf (SO8) +5vdq 3.25 2017 3.67 Kd=215uM // 5vdo.pdf (9BG) +6fzu 1.80 2018 3.67 IC50=216uM // 6fzu.pdf (EE8) +6mlh 1.65 2019 3.67 Ki=213uM // 6mlf.pdf (GPM) +1c3x 2.40 1999 3.68 Ki=210uM // 1c3x.pdf (8IG) +1qsc 2.40 1999 3.68 Kd=210uM // 1qsc.pdf (7-mer) +2x6x 1.48 2011 3.68 Kd=210uM // 2x6w.pdf (6-mer) +2za3 2.65 2007 3.68 Ki=210uM // 2za3.pdf (U5P) +3ioc 2.50 2009 3.68 Kd=210uM // 3iob.pdf (A5D) +3isj 2.20 2009 3.68 Kd=210uM // 3imc.pdf (A8D) +3uwl 2.07 2012 3.68 Ki=208uM // 3uwl.pdf (FOZ) +4aje 2.35 2012 3.68 Kd=210uM // 4aj1.pdf (2B4) +4io7 1.92 2013 3.68 Kd=211uM // 4io2.pdf (PHE) +4isu 2.30 2013 3.68 Ki=0.21mM // 4isu.pdf (IKM) +4mx1 1.59 2014 3.68 IC50=209uM // 4mx1.pdf (1MX) +4oru 1.55 2014 3.68 Kd=210uM // 4oru.pdf (PEU) +5f3t 2.05 2016 3.68 Kd=210uM // 5f3t.pdf (5UH) +5wxo 1.64 2018 3.68 Ki=207uM // 5wxf.pdf (12-mer) +6cfc 2.04 2018 3.68 Kd=210uM // 6cfc.pdf (BLG) +1l2z NMR 2002 3.69 Kd=203uM // 1l2z.pdf (11-mer) +2a8g 1.99 2006 3.69 Kd=205uM // 2a8g.pdf (GNG) +3clp 2.00 2008 3.69 Kd=205.1uM // 3cl1.pdf (CMP) +3d7b 1.60 2009 3.69 Ki=203uM // 3d6o.pdf (U4S) +4gwi 1.60 2012 3.69 Kd=202uM // 4gwi.pdf (BDZ) +4ovg 1.90 2014 3.69 Ki=204uM // 4ovf.pdf (2VF) +4tte 1.80 2014 3.69 Kd=202uM // 4tt2.pdf (36Z) +5ai0 1.75 2015 3.69 IC50=206.4uM // 5ai0.pdf (JF6) +5dkn 1.53 2016 3.69 Kd=202.6uM // 5dkn.pdf (B7I) +5os7 1.66 2018 3.69 Kd=205uM // 5oqu.pdf (A8Q) +6fdu 2.30 2018 3.69 IC50=204uM // 6fdk.pdf (D5W) +6gg4 2.46 2018 3.69 Ki=205uM // 6gg4.pdf (PHE) +6gmd 1.66 2018 3.69 IC50=205uM // 6gih.pdf (A8Q) +6ipm 1.72 2019 3.69 Kd=206uM // 6aec.pdf (DCP) +6njh 2.15 2019 3.69 IC50=203uM // 6njh.pdf (KRD) +1bcj 2.10 1998 3.70 Kd=0.20mM // 1bcj.pdf (NGA) +1e37 1.75 2000 3.70 Ki=0.20mM // 1e37.pdf (TPY) +1fwu 1.90 2001 3.70 Kd=0.20mM // 1fwu.pdf (3-mer) +1gz3 2.30 2003 3.70 Ki=0.20mM // 1gz3.pdf (ATP) +1gz4 2.20 2002 3.70 Ki=0.2mM // 1gz4.pdf (ATP) +1h0r 2.10 2003 3.70 Ki=200uM // 1h0r.pdf (FA1) +1i43 3.10 2001 3.70 Ki=200uM // 1i43.pdf (PMC) +1loq 1.50 2002 3.70 Ki=0.2mM // 1loq.pdf (U) +1pdz 2.20 1995 3.70 Ki=0.2mM // 1pdz.pdf (PGA) +1uy6 1.90 2004 3.70 IC50>200uM // 1uy6.pdf (PU3) +1uy7 1.90 2004 3.70 IC50>200uM // 1uy7.pdf (PU4) +1uyd 2.00 2004 3.70 IC50>200uM // 1uyd.pdf (PU8) +1uye 2.00 2004 3.70 IC50>200uM // 1uye.pdf (PU9) +1w70 1.46 2005 3.70 Kd=200uM // 1w70.pdf (15-mer) +1wht 2.00 1994 3.70 Ki=0.2mM // 1wht.pdf (BZS) +2bjm 2.15 2005 3.70 Kd=200uM // 2bjm.pdf (ANF) +2bmz 2.40 2005 3.70 Kd=0.2mM // 2bmz.pdf (XLM) +2bvr 1.25 2006 3.70 Ki=200uM // 2bvr.pdf (4CP) +2fx6 1.57 2006 3.70 Ki=200uM // 2fx6.pdf (270) +3ex2 1.55 2009 3.70 IC50=200uM // 3ewu.pdf (6CN) +3ful 2.39 2010 3.70 IC50=199uM // 3fh5.pdf (52D) +3kd7 2.85 2010 3.70 Kd=200uM // 3kd7.pdf (6-mer) +3l59 2.00 2010 3.70 Kd=200uM // 3l58.pdf (BDJ) +3mrt 1.98 2011 3.70 IC50=200uM // 3mqf.pdf (12E) +3n7a 2.00 2011 3.70 Ki=200uM // 3n59.pdf (FA1) +3zlw 2.12 2013 3.70 IC50=198uM // 3zls.pdf (MT8) +4ayt 2.85 2012 3.70 Ki=0.2mM // 4ayt.pdf (ACP) +4ayx 2.90 2012 3.70 Ki=0.2mM // 4ayt.pdf (ACP) +4b2d 2.30 2012 3.70 Kd=0.20mM // 4b2d.pdf (SER) +4kza 1.60 2014 3.70 Ki=0.2mM // 4kz3.pdf (NZ9) +4l7h 1.85 2013 3.70 IC50>200uM // 4l7h.pdf (1W1) +4l7j 1.65 2013 3.70 IC50>200uM // 4l7j.pdf (1W2) +4o4k 2.10 2014 3.70 IC50=200uM // 4o24.pdf (2PK) +4pji 2.50 2014 3.70 Kd>200uM // 4pj5.pdf (30W) +5c6o 3.00 2015 3.70 Ki>200uM // 5c6o.pdf (4YH) +5c6p 3.00 2015 3.70 Ki>200uM // 5c6o.pdf (4YH) +5c87 1.55 2016 3.70 Kd>200uM // 5c7n.pdf (4YS) +5dy7 1.69 2016 3.70 Kd>200uM // 5c7n.pdf (5GT) +5dya 1.65 2016 3.70 Kd>200uM // 5c7n.pdf (5GV) +5em3 1.40 2016 3.70 Kd>200uM // 5c7n.pdf (5Q0) +5eva 1.45 2016 3.70 Kd>200uM // 5c7n.pdf (5S9) +5ewd 1.58 2016 3.70 Kd>200uM // 5c7n.pdf (5SH) +5g43 2.58 2016 3.70 Kd=200uM // 5g42.pdf (5IM) +5hn0 2.05 2016 3.70 Kd>200uM // 5hmw.pdf (LNN) +5j41 1.19 2016 3.70 Ki=199uM // 5j41.pdf (2-mer) +5jer 2.91 2016 3.70 Kd~200uM // 5jek.pdf (19-mer) +5qag 2.30 2018 3.70 Kd=200uM // 5qa4.pdf (Q2R) +5vdu 2.73 2017 3.70 Kd~200uM // 5vdo.pdf (9BS) +5vdv 3.00 2017 3.70 Kd~200uM // 5vdo.pdf (9BV) +5vdw 2.71 2017 3.70 Kd~200uM // 5vdo.pdf (9BY) +6chm 2.28 2018 3.70 IC50=199uM // 6chl.pdf (F1V) +6gjj 1.38 2018 3.70 Kd=200uM // 6gjj.pdf (L36) +6mlp 1.49 2019 3.70 Kd=200uM // 6mku.pdf (ARG) +6pg6 1.68 2019 3.70 Kd=200uM // 6pg3.pdf (OH7) +6prg 2.35 2019 3.70 Kd=198.5uM // 6prg.pdf (4-mer) +2vfk 1.50 2008 3.71 Kd=194uM // 2vfk.pdf (AMP) +3fj7 1.70 2009 3.71 Kd=195uM // 3fir.pdf (PEQ) +3g32 1.31 2009 3.71 Ki=0.194mM // 3g2y.pdf (3G3) +3wkc 2.20 2014 3.71 IC50=195uM // 3wk4.pdf (S0J) +4k5m 1.75 2013 3.71 Ki=193uM // 4k3n.pdf (1OV) +4mjq 1.73 2013 3.71 Ki=193uM // 4mjp.pdf (27R) +6frj 1.40 2019 3.71 Kd=193uM // 5n7b.pdf (7-mer) +6mnp 2.20 2019 3.71 Ki=195uM // 6efj.pdf (1CE) +1ai5 2.36 1997 3.72 Ki=0.189mM // 1ai5.pdf (MNP) +1fwv 2.20 2001 3.72 Kd=0.19mM // 1fwv.pdf (3-mer) +1grp 2.50 1996 3.72 Ki=0.189mM // 1grp.pdf (ICT) +1ugy 2.40 2003 3.72 Kd=0.19mM // 1ugy.pdf (GAL-GLC) +2am4 1.70 2006 3.72 Ki=190uM // 2am4.pdf (U2F) +2h9p 1.91 2006 3.72 Kd=192uM // 2h9m.pdf (11-mer) +2r23 1.65 2008 3.72 Kd=190uM // 2r1w.pdf (2-mer) +2yde 2.28 2011 3.72 IC50=189uM // 2ybk.pdf (S2G) +3f5l 1.37 2009 3.72 Ki=0.191mM // 3aht.pdf (LB2) +3ms2 2.10 2011 3.72 IC50=192.4uM // 3mqf.pdf (18S) +3q6z 2.23 2011 3.72 Kd=192uM // 3q6z.pdf (APR) +4jog 1.47 2014 3.72 Ki=190uM // 4joe.pdf (10-mer) +4tk1 2.70 2014 3.72 Kd=190uM // 4tk1.pdf (11-mer) +4tk2 4.10 2014 3.72 Kd=190uM // 4tk1.pdf (11-mer) +4tln 2.30 1982 3.72 Ki=190uM // 4tln.pdf (LNO) +4ufm 2.40 2015 3.72 Ki=190uM // 4ufh.pdf (DGJ) +5enh 1.95 2016 3.72 IC50=0.19mM // 5enh.pdf (5QB) +5qas 1.90 2018 3.72 Kd=190uM // 5qa4.pdf (CVF) +6d1h 1.25 2019 3.72 Ki=190.2uM // 6d15.pdf (KED) +6qtq 1.30 2019 3.72 Kd=190uM // 6qto.pdf (9-mer) +1b2m 2.00 1999 3.73 Kd=0.185mM // 1b2m.pdf (2-mer) +2vta 2.00 2008 3.73 IC50=185uM // 2vta.pdf (LZ1) +3ati 1.71 2011 3.73 IC50=188uM // 3ati.pdf (SZ4) +3fjg 2.20 2009 3.73 Kd=187uM // 3fir.pdf (3PG) +3h91 1.50 2009 3.73 Kd=185uM // 2l11.pdf (15-mer) +3rxd 1.70 2011 3.73 IC50=188uM // 3rxd.pdf (SZ4) +4fz3 2.10 2013 3.73 Kd=184.3uM // 4fz3.pdf (6-mer) +4y5s 2.54 2015 3.73 Kd~185uM // 4y5s.pdf (AKG) +6g46 2.40 2018 3.73 Ki=185uM // 6g46.pdf (ELH) +6iou 2.10 2019 3.73 Kd=184.2uM // 6iop.pdf (SER) +1f5k 1.80 2001 3.74 Ki=180uM // 1f5k.pdf (BAM) +1ihy 3.00 2002 3.74 Ki=0.18mM // 1ihy.pdf (APR) +1oh4 1.35 2004 3.74 Kd=0.18mM // 1oh4.pdf (7-mer) +2dwx 2.55 2007 3.74 Kd=180uM // 2dwx.pdf (13-mer) +2wq5 1.65 2010 3.74 Kd=180uM // 2wq5.pdf (MIY) +2xp4 1.80 2011 3.74 IC50=180uM // 2xp3.pdf (G14) +3kpv 2.40 2010 3.74 Kd=180uM // 3kpj.pdf (ADE) +3mrv 1.94 2011 3.74 IC50=180uM // 3mqf.pdf (16F) +3v30 1.57 2012 3.74 Kd=184uM // 3uxg.pdf (17-mer) +4bv2 3.30 2013 3.74 Kd>180uM // 4bv2.pdf (13-mer) +4pre 1.65 2014 3.74 Kd=180.5uM // 4pr5.pdf (11-mer) +4yk0 1.65 2016 3.74 Kd=181uM // 4yk0.pdf (98) +4yux 1.60 2015 3.74 IC50=180uM // 4yux.pdf (4JT) +5a7c 1.90 2016 3.74 IC50=180uM // 5a7c.pdf (5D4) +5khj 2.01 2016 3.74 Kd=183.8uM // 5khg.pdf (6SY) +6cef 1.80 2018 3.74 IC50=180uM // 6ce6.pdf (EYJ) +6gjr 1.69 2018 3.74 Kd=184uM // 6gjr.pdf (F0W) +6gxu 1.92 2018 3.74 IC50=180uM // 6gx3.pdf (FG8) +6mlw 1.90 2019 3.74 Ki=184uM // 6mlf.pdf (JVA) +2iyf 1.70 2007 3.75 Ki=177.3uM // 2iya.pdf (ERY) +2pyi 1.88 2008 3.75 Ki=179uM // 2pyi.pdf (DL8) +3d6p 1.60 2009 3.75 Ki=179uM // 3d6o.pdf (U2S) +3gep 2.60 2009 3.75 Ki=176.8uM // 3gep.pdf (24H) +4kov 1.60 2013 3.75 Kd=176.7uM // 4klv.pdf (KOV) +5l4h 3.30 2016 3.75 IC50=177uM // 5l47.pdf (6JW) +5ldo 2.75 2017 3.75 Kd=177uM // 5ldk.pdf (3AM) +2x09 2.40 2010 3.76 Ki=175uM // 2x09.pdf (X09) +3d6q 1.60 2009 3.76 Ki=172uM // 3d6o.pdf (U3S) +4c6x 1.95 2013 3.76 Ki=175.4uM // 4c6u.pdf (TLM) +4tu4 1.73 2014 3.76 Kd=175uM // 4tt2.pdf (37N) +4w52 1.50 2015 3.76 Kd=175uM // 4w52.pdf (BNZ) +5jid 1.20 2016 3.76 IC50=175uM // 5jid.pdf (8PF) +5qa6 1.95 2018 3.76 Kd=175uM // 5qa4.pdf (AUV) +5x9h 3.60 2017 3.76 Kd=172uM // 5x9g.pdf (ATP) +6bhh 1.85 2017 3.76 Kd=174uM // 6bhd.pdf (18-mer) +1kui 1.50 2002 3.77 Ki=0.169mM // 1kui.pdf (3-mer) +1mpl 1.12 2003 3.77 Ki=0.17mM // 1mpl.pdf (RE1) +2uuo 2.50 2008 3.77 IC50=170uM // 2uuo.pdf (LK3) +2v2h 1.18 2008 3.77 Ki=0.17mM // 2v2c.pdf (PGA) +2xaj 3.30 2010 3.77 Ki=168uM // 2xaf.pdf (TCA) +2y9g 1.67 2011 3.77 Kd=170uM // 2y9g.pdf (LAT) +3ao2 1.80 2011 3.77 Kd=0.17mM // 3ao1.pdf (AVX) +3fum 2.15 2009 3.77 IC50=170uM // 3fts.pdf (80A) +3hav 2.45 2009 3.77 Ki=170uM // 3ham.pdf (SRY) +3kqm 2.40 2010 3.77 Kd=170uM // 3kpj.pdf (ES3) +3nuu 1.98 2011 3.77 IC50=169uM // 3nuu.pdf (JOZ) +3s0j 2.00 2011 3.77 IC50=169.9uM // 3np7.pdf (Z15) +3vi2 2.10 2012 3.77 IC50=170uM // 3vi2.pdf (HMZ) +3wkd 2.48 2014 3.77 IC50=171uM // 3wk4.pdf (S0K) +4j86 1.48 2013 3.77 Kd=170.9uM // 4j73.pdf (6-mer) +4k8o 2.65 2014 3.77 Kd=170uM // 4k8o.pdf (ATP) +4q46 1.80 2015 3.77 Kd=169uM // 4q46.pdf (GDP) +4w5a 2.60 2015 3.77 Kd=170uM // 4w5a.pdf (11-mer) +5ewh 1.63 2016 3.77 Kd=170uM // 5c7n.pdf (5SG) +5h7h 1.95 2016 3.77 IC50=170uM // 5h7g.pdf (5-mer) +5n7b 1.70 2018 3.77 Kd=168uM // 5n7b.pdf (7-mer) +5orr 2.09 2017 3.77 Kd=170uM // 5orl.pdf (A5Q) +5qa4 1.95 2018 3.77 Kd=170uM // 5qa4.pdf (TI7) +5qa8 2.50 2018 3.77 Kd=170uM // 5qa4.pdf (JSX) +5qad 1.75 2018 3.77 Kd=170uM // 5qa4.pdf (WVV) +5qar 2.10 2018 3.77 Kd=170uM // 5qa4.pdf (QIU) +5v8o 3.10 2017 3.77 Kd=171uM // 5v8h.pdf (8ZM) +6euc 2.22 2018 3.77 Ki=168uM // 6euc.pdf (RM0) +6ewk 2.22 2018 3.77 Ki=168uM // 6euc.pdf (RM0) +6fuh 1.37 2018 3.77 Kd=170uM // 6fty.pdf (E88) +6hgs 1.55 2019 3.77 Ki=170uM // 6hgq.pdf (5GP) +6qmd 1.94 2019 3.77 IC50=170uM // 6qmc.pdf (J6N) +3nq3 1.90 2010 3.78 Kd=167uM // 3nq3.pdf (DKA) +3qi3 2.30 2011 3.78 IC50=164.2uM // 3qi3.pdf (PDB) +4dhm 1.70 2013 3.78 IC50=165uM // 3t0l.pdf (0KB) +4klv 1.30 2013 3.78 Kd=165.3uM // 4klv.pdf (KLV) +4tnw 3.20 2014 3.78 Ki~167uM // 4tnv.pdf (POV) +5aqf 1.88 2016 3.78 Kd=165uM // 5aqf.pdf (ADN) +6g0v 1.09 2018 3.78 Kd=166uM // 6g0v.pdf (EGZ) +1wbv 2.00 2005 3.79 IC50=162uM // 1wbv.pdf (LI3) +2clk 1.50 2007 3.79 Kd=164uM // 2cle.pdf (G3H) +2xtk 2.00 2011 3.79 IC50=164uM // 2xtk.pdf (AZM) +4xqb 1.60 2015 3.79 Kd=163.4uM // 4k6t.pdf (425) +5etf 2.40 2016 3.79 Kd=161.5uM // 5eta.pdf (15-mer) +5mos 0.96 2018 3.79 Kd=163uM // 5mng.pdf (D86) +6g2a 1.80 2018 3.79 IC50=164uM // 6g1p.pdf (A3R) +1kug 1.37 2002 3.80 Ki=0.160mM // 1kug.pdf (3-mer) +1li6 2.00 2002 3.80 Kd=0.16mM // 1li6.pdf (5MP) +1nje 2.30 1996 3.80 Kd=160uM // 1nje.pdf (DCM) +1ybo 2.30 2006 3.80 Kd=0.16mM // 1ybo.pdf (17-mer) +2ggd 1.70 2006 3.80 IC50=160uM // 2ggd.pdf (GPJ) +2hb1 2.00 2006 3.80 Ki=160uM // 2hb1.pdf (512) +3as3 2.40 2011 3.80 IC50=160uM // 3arp.pdf (I5I) +3nfk 1.43 2011 3.80 Kd=160uM // 3nfk.pdf (13-mer) +3q2m 2.90 2011 3.80 Ki=159uM // 3q2m.pdf (CKI) +3t09 1.75 2012 3.80 Ki=0.16mM // 3t08.pdf (149) +3vv6 2.05 2012 3.80 IC50=157uM // 3vv6.pdf (B00) +3zlx 2.20 2013 3.80 IC50=157uM // 3zls.pdf (5EZ) +4ajl 1.77 2012 3.80 Kd=160uM // 4aj1.pdf (88W) +4odk 1.40 2015 3.80 Kd=158uM // 4odk.pdf (16-mer) +4umr 3.00 2014 3.80 IC50=160uM // 4d2p.pdf (QBB) +4yb7 2.20 2016 3.80 Kd=158uM // 4yb5.pdf (ATP) +5aib 1.95 2015 3.80 IC50=160uM // 5ai0.pdf (KJU) +5ech 2.14 2016 3.80 Kd=0.16mM // 5ech.pdf (JAA) +5eci 1.56 2016 3.80 Kd=0.16mM // 5ech.pdf (JAA) +5h1t 1.95 2017 3.80 Kd=0.16mM // 5h1t.pdf (7FF) +5lg3 3.57 2016 3.80 IC50=158uM // 5lg3.pdf (Z80) +5qax 2.31 2018 3.80 Kd=160uM // 5qa4.pdf (Q92) +5qb0 1.95 2018 3.80 Kd=159uM // 5qa4.pdf (AVA) +5uf0 1.35 2017 3.80 Ki=160uM // 5ueu.pdf (89J) +6bnh NMR 2017 3.80 Kd=158uM // 6bnh.pdf (13-mer) +6g2b 1.61 2019 3.80 Kd=160uM // 6g24.pdf (EH8) +6pi1 1.70 2019 3.80 IC50=160uM // 6phr.pdf (B3N) +1mxl NMR 1999 3.81 Kd=154uM // 1mxl.pdf (17-mer) +2hu6 1.32 2006 3.81 Kd=154uM // 2hu6.pdf (37A) +2jup NMR 2007 3.81 Kd=156uM // 2jup.pdf (9-mer) +2o9a 1.80 2007 3.81 Kd=156.2uM // 2o9a.pdf (PYR) +2ou7 2.40 2007 3.81 IC50=155uM // 2ou7.pdf (ANP) +3ai8 2.11 2011 3.81 Ki=154.4uM // 3ai8.pdf (HNQ) +3lce 2.00 2010 3.81 IC50=156uM // 3lce.pdf (LCE) +4q9s 2.07 2014 3.81 IC50=156uM // 4q9s.pdf (30G) +5wbf 2.19 2017 3.81 Kd=155uM // 5wbf.pdf (LAC) +6irt 3.50 2019 3.81 IC50=155.10uM // 6irs.pdf (AUU) +1hn4 1.50 2001 3.82 Kd=0.15mM // 1hn4.pdf (MJI) +2gfj 1.80 2007 3.82 IC50=150uM // 2fu7.pdf (_VI) +3g2h 2.03 2010 3.82 Ki=151.3uM // 3g2h.pdf (KOT) +3sgt 1.85 2012 3.82 IC50=150uM // 3sgt.pdf (P09) +3tiz 2.02 2012 3.82 IC50>150uM // 3ti1.pdf (3TI) +3ud5 2.00 2012 3.82 Kd>150uM // 3ud5.pdf (J1A) +4aba 1.25 2012 3.82 Kd=153uM // 4ab8.pdf (SW1) +4bks 2.20 2013 3.82 Kd=150uM // 4bks.pdf (X6C) +4egi 1.79 2012 3.82 IC50=150uM // 4egh.pdf (B2J) +4fl3 1.90 2012 3.82 Kd=150uM // 4fl1.pdf (ANP) +4keq 2.28 2014 3.82 Ki=150uM // 4keq.pdf (5PN) +4mmm 1.47 2014 3.82 Kd=150uM // 4k7i.pdf (BP7) +4y2t 2.40 2015 3.82 IC50=150uM // 4y2j.pdf (49Q) +5d7e 1.90 2015 3.82 Kd=150.6uM // 5d7e.pdf (8-mer) +5qai 1.90 2018 3.82 Kd=150uM // 5qa4.pdf (VM7) +5vfm 2.06 2017 3.82 Kd=150uM // 5vfj.pdf (HC4) +6e1z 1.10 2019 3.82 Kd=150uM // 6dy7.pdf (HLP) +6ipl 1.64 2019 3.82 Kd=153uM // 6aec.pdf (DTP) +6mt4 1.55 2019 3.82 Kd=150.5uM // 6mt3.pdf (9-mer) +1r0x 2.20 2003 3.83 Kd=149uM // 1r0x.pdf (ATP) +1r10 3.00 2003 3.83 Kd=149uM // 1r10.pdf (ATP) +1yhm 2.50 2005 3.83 IC50=147uM // 1yhm.pdf (AHD) +2osf 1.60 2008 3.83 Ki=148uM // 2osf.pdf (TH0) +4ozo 2.60 2014 3.83 Ki=147uM // 4oue.pdf (OTN) +6f5w 1.91 2018 3.83 Kd=149uM // 6f5w.pdf (KG1) +1bky 2.00 1999 3.84 Kd=144uM // 1bky.pdf (1MC) +1j15 2.00 2002 3.84 Ki=143uM // 1j15.pdf (BEN) +1j16 1.60 2002 3.84 Ki=143uM // 1j16.pdf (BEN) +1utj 1.83 2004 3.84 Kd=0.144mM // 1utj.pdf (ABN) +2k4i NMR 2008 3.84 Kd=143uM // 2k4h.pdf (PBU) +3ck8 2.10 2008 3.84 Kd=146uM // 3ck7.pdf (BCD) +3lzz 2.50 2010 3.84 Kd=146uM // 3lzz.pdf (GDP) +3ril 2.40 2012 3.84 IC50=146uM // 3rik.pdf (3RK) +4bt9 1.90 2013 3.84 Kd=143.5uM // 4bt9.pdf (9-mer) +4ce2 2.38 2014 3.84 Kd=144uM // 4ce1.pdf (BO5) +4d9p 2.26 2012 3.84 IC50=145uM // 4d8a.pdf (Z17) +4kv9 1.93 2014 3.84 Kd=146uM // 4kv9.pdf (GDP) +5acw 1.80 2015 3.84 Kd=145uM // 5acw.pdf (RHU) +5mnn .86 2018 3.84 Kd=143uM // 5mng.pdf (MRZ) +5mno .96 2018 3.84 Kd=143uM // 5mng.pdf (MRZ) +5mo2 1.50 2018 3.84 Kd=143uM // 5mng.pdf (D86) +5qah 1.95 2018 3.84 Kd=144uM // 5qa4.pdf (EFX) +6eks 1.87 2017 3.84 IC50=144uM // 6eks.pdf (G39) +1n1t 1.60 2003 3.85 Ki=140uM // 1n1t.pdf (DAN) +1n1v 2.10 2003 3.85 Ki=140uM // 1n1v.pdf (DAN) +1sre 1.78 1994 3.85 Kd=0.14mM // 1sre.pdf (HAB) +1vcu 2.85 2004 3.85 Ki=0.14mM // 1vcu.pdf (DAN) +2ncz NMR 2016 3.85 Kd=140.5uM // 2ncz.pdf (12-mer) +2vhq 2.15 2007 3.85 Kd=140uM // 2vhq.pdf (ATP) +2wzs 2.25 2009 3.85 Ki=140uM // 2wvz.pdf (MVL) +2yb0 2.28 2011 3.85 Kd=140uM // 2yay.pdf (DUR) +3kqo 2.40 2010 3.85 Kd=140uM // 3kpj.pdf (ES4) +3mv0 2.20 2011 3.85 Ki=0.14mM // 3mv0.pdf (149) +3wq5 1.80 2014 3.85 Ki=140uM // 3wq5.pdf (VPA) +4ivk 1.80 2013 3.85 Ki=140uM // 4ivk.pdf (CEP) +4kiu 2.40 2014 3.85 Ki=140uM // 4ki7.pdf (KIU) +5btv 1.70 2016 3.85 Kd=140uM // 5btv.pdf (4-mer) +5dhp 2.27 2016 3.85 Ki=140uM // 5dhp.pdf (5AQ) +5qat 1.90 2018 3.85 Kd=140uM // 5qa4.pdf (T7O) +5tha 1.80 2016 3.85 Kd=140uM // 5tef.pdf (GP3) +5wkh 3.20 2017 3.85 Kd=142.5uM // 5wjl.pdf (10-mer) +6czd 2.40 2018 3.85 Ki=0.14mM // 6czd.pdf (ADP) +6ovz 2.02 2019 3.85 Ki=140uM // 6ovz.pdf (N9M) +6pg8 1.67 2019 3.85 Kd=140uM // 6pg3.pdf (OGY) +3lbz 2.30 2010 3.86 Kd=138uM // 3lbz.pdf (Z89) +3rtx 2.81 2011 3.86 Kd=139uM // 3rtx.pdf (18-mer) +3spf 1.70 2012 3.86 Ki=138uM // 3spf.pdf (B50) +4bnt 2.30 2013 3.86 IC50=137.69uM // 4bnt.pdf (36E) +4i9u 2.50 2013 3.86 Kd=137uM // 4i8x.pdf (1E7) +5dtq 2.61 2016 3.86 IC50=139uM // 5dtm.pdf (5F6) +5g4m 1.38 2016 3.86 Kd=138uM // 5g4m.pdf (O82) +5ldm 2.46 2017 3.86 Kd=139uM // 5ldk.pdf (2AM) +5oh9 1.65 2018 3.86 Ki=137uM // 5oh9.pdf (9UT) +5wxg 1.70 2017 3.86 Kd=137uM // 5wxg.pdf (7-mer) +5ylj 2.70 2018 3.86 Kd=139.3uM // 5xiw.pdf (8X0) +6gjl 1.16 2018 3.86 Kd=139uM // 6gjl.pdf (F1Q) +1aj7 2.10 1997 3.87 Kd=135uM // 1aj7.pdf (NPE) +1v16 1.90 2004 3.87 Kd=134.8uM // 1v16.pdf (TDP) +2f6y 2.15 2005 3.87 IC50=134.8uM // 2f6y.pdf (ENT) +2y55 2.60 2011 3.87 Ki=134uM // 2y4a.pdf (FP5) +3g2l 2.30 2010 3.87 Ki=135.9uM // 3g2l.pdf (LEW) +3h03 1.90 2009 3.87 IC50=135uM // 3h03.pdf (UBP) +3npa 1.97 2011 3.87 IC50=136.4uM // 3np7.pdf (Z57) +3w5n 1.80 2013 3.87 Kd=135uM // 3w5n.pdf (RAM) +3wjw 1.59 2013 3.87 Ki=134uM // 3wjw.pdf (U6M) +4ab8 1.60 2012 3.87 Kd=136uM // 4ab8.pdf (VXU) +4ijl 1.70 2013 3.87 Kd=135uM // 4ijh.pdf (1EK) +4nbk 1.94 2014 3.87 Kd=136uM // 4n6g.pdf (2J5) +5iyv 2.56 2016 3.87 Kd=135uM // 5ixq.pdf (12-mer) +5oh3 2.10 2018 3.87 Ki=136uM // 5oh3.pdf (9V2) +5wkf 2.95 2017 3.87 Kd=136uM // 5wjl.pdf (10-mer) +6b7f 2.56 2017 3.87 Kd=136uM // 6b7a.pdf (CW4) +6gji 1.60 2018 3.87 Kd=135uM // 6gji.pdf (F1E) +3dda 1.50 2008 3.88 IC50=133uM // 3dda.pdf (7-mer) +3si4 1.27 2012 3.88 Ki=132.2uM // 3p17.pdf (B04) +4mjp 1.85 2013 3.88 Ki=131uM // 4mjp.pdf (27O) +4prb 1.75 2014 3.88 Kd=131.5uM // 4pr5.pdf (11-mer) +5afk 2.46 2015 3.88 IC50=132uM // 5afh.pdf (5VU) +5eqe 2.40 2016 3.88 Kd=132uM // 5eqe.pdf (5R8) +5lm4 3.10 2017 3.88 Kd>131uM // 5llm.pdf (6Z6) +5mk1 2.50 2017 3.88 Kd=132uM // 5mjy.pdf (18-mer) +6klk 1.76 2019 3.88 Kd=133.2uM // 6klk.pdf (URF) +6mt6 1.31 2019 3.88 Kd=133.0uM // 6mt3.pdf (9-mer) +1m0q 2.00 2002 3.89 Ki=0.13mM // 1m0q.pdf (EPC) +1xfv 3.35 2005 3.89 Kd=130uM // 1xfv.pdf (3AT) +2ctc 1.40 1994 3.89 Ki=0.13mM // 2ctc.pdf (HFA) +2x85 1.50 2011 3.89 Kd=129uM // 2x6w.pdf (4-mer) +2xiz 2.21 2011 3.89 IC50=130uM // 2xix.pdf (XIZ) +3iae 2.30 2010 3.89 Ki=0.13mM // 3iae.pdf (D7K) +3obx 1.60 2010 3.89 Kd=130uM // 3obq.pdf (9-mer) +3src 2.00 2011 3.89 IC50=130uM // 3sra.pdf (28N) +3ti1 1.99 2012 3.89 IC50=130uM // 3ti1.pdf (B49) +3u4i 2.12 2012 3.89 IC50=129uM // 3u4h.pdf (CVR) +3umo 1.70 2012 3.89 Ki=129uM // 3umo.pdf (ATP) +4aj4 1.90 2012 3.89 Kd=130uM // 4aj1.pdf (VAB) +4dgb 1.70 2012 3.89 Kd=130uM // 4dgb.pdf (6-mer) +4dhn 1.80 2013 3.89 IC50=128uM // 3t0l.pdf (0KC) +4lqy 1.54 2013 3.89 IC50=129uM // 4lqy.pdf (AMP) +4nl1 2.30 2014 3.89 Kd=130uM // 4nhv.pdf (Z13) +4ufk 2.40 2015 3.89 Ki=130uM // 4ufh.pdf (LDU) +5etu 2.53 2016 3.89 Kd=130uM // 5etu.pdf (12-mer) +5iu6 2.51 2017 3.89 Ki=0.13mM // 5iu6.pdf (7HX) +5kde 2.65 2016 3.89 IC50=130uM // 5kde.pdf (6RT) +6ckl 2.68 2019 3.89 IC50=130uM // 6ckk.pdf (DAN) +1avn 2.00 1997 3.90 Kd=0.125mM // 1avn.pdf (HSM) +1exw 2.40 2000 3.90 Ki=125uM // 1exw.pdf (HDS) +1slg 1.76 1996 3.90 Kd=125uM // 1slg.pdf (7-mer) +2gvv 1.73 2006 3.90 Ki=125uM // 2gvv.pdf (DI9) +2qw1 1.70 2008 3.90 Ki=125uM // 2qw1.pdf (3MG) +2rkm 1.80 1997 3.90 Ki=125uM // 2rkm.pdf (2-mer) +2vhj 1.80 2007 3.90 Kd=125uM // 2vhj.pdf (ADP) +2vuk 1.50 2008 3.90 Kd=125uM // 2vuk.pdf (P83) +2wor 1.70 2009 3.90 Kd=125uM // 2wor.pdf (2AN) +2wos 1.70 2009 3.90 Kd=125uM // 2wor.pdf (6AN) +2xel 2.50 2011 3.90 IC50=126.6uM // 2xel.pdf (IA2) +2xpc 1.49 2011 3.90 Ki=125uM // 2xpc.pdf (051) +3wk7 2.20 2014 3.90 IC50=127uM // 3wk4.pdf (S0D) +3zj8 3.01 2014 3.90 Ki=127uM // 3zj6.pdf (LR1) +3zvw 2.00 2012 3.90 Ki=125uM // 2y4a.pdf (FP5) +4k5n 1.91 2013 3.90 Ki=127uM // 4k3n.pdf (1OU) +4kqq 2.10 2013 3.90 IC50=126uM // 4kqo.pdf (VPP) +4kqr 2.01 2013 3.90 IC50=126uM // 4kqo.pdf (VPP) +4men 1.81 2013 3.90 IC50=125uM // 4men.pdf (25K) +4n9c 1.75 2014 3.90 Kd=126uM // 4n9b.pdf (2ZM) +4qgi 1.90 2014 3.90 Ki=125uM // 4qgi.pdf (ROC) +5ai8 1.85 2015 3.90 IC50=125.6uM // 5ai0.pdf (K2T) +5lzj 1.20 2017 3.90 IC50=125uM // 5lzg.pdf (7BT) +5mli 1.63 2017 3.90 IC50=125.9uM // 5mkx.pdf (82I) +5nzm 2.35 2018 3.90 IC50=127uM // 5nzm.pdf (9ET) +6c85 2.40 2019 3.90 Ki=126uM // 6c85.pdf (PLQ) +6cjj 1.74 2019 3.90 Kd=125uM // 6cjj.pdf (ADP) +9icd 2.50 1991 3.90 Kd=125uM // 9icd.pdf (NAP) +1kuk 1.45 2002 3.91 Ki=0.124mM // 1kuk.pdf (3-mer) +2oei 1.35 2007 3.91 Kd=124uM // 2oei.pdf (9-mer) +2vte 2.20 2008 3.91 IC50=122uM // 2vtd.pdf (IK4) +3l5b 1.80 2010 3.91 Kd=123uM // 3l58.pdf (BDO) +5b1s 1.58 2016 3.91 IC50=124uM // 5b1s.pdf (BSX) +5qaa 1.95 2018 3.91 Kd=123uM // 5qa4.pdf (EAJ) +6d1b 1.25 2019 3.91 Ki=123.7uM // 6d15.pdf (FUJ) +6min 1.90 2018 3.91 Kd=124uM // 6mil.pdf (8-mer) +1ahx 2.00 1995 3.92 Kd=120uM // 1ahx.pdf (HCI) +1pr5 2.50 2003 3.92 Ki=120uM // 1pr5.pdf (TBN) +2l8r NMR 2011 3.92 Ki=119.3uM // 2l8r.pdf (APR) +2vth 1.90 2008 3.92 IC50=120uM // 2vta.pdf (LZ2) +2yim 1.41 2012 3.92 Kd=120uM // 2yim.pdf (MC4) +3ap4 2.33 2011 3.92 Kd=0.12mM // 3ap4.pdf (LBT) +3fgc 2.30 2009 3.92 Kd=120uM // 3fgc.pdf (FMN) +3gk4 1.90 2009 3.92 Kd=120uM // 3gk1.pdf (53A) +3twp 1.83 2012 3.92 Ki=119uM // 3qqs.pdf (SAL) +3uih 2.40 2012 3.92 Kd=121uM // 3uig.pdf (15-mer) +3zhf 1.70 2013 3.92 Kd=120uM // 2ymt.pdf (9-mer) +4i2w 3.60 2013 3.92 Kd=120.8uM // 4i2w.pdf (10-mer) +4pd7 2.91 2014 3.92 Kd=120uM // 4pb1.pdf (ZE8) +5axi 2.50 2016 3.92 IC50=120uM // 5axi.pdf (5-mer) +5hn7 2.15 2016 3.92 IC50=120uM // 5hn7.pdf (04M) +5t1i 1.60 2016 3.92 Kd=121.5uM // 5t1i.pdf (15-mer) +6g9x 2.30 2019 3.92 Ki=120uM // 6g9x.pdf (JKE) +6hzy 1.70 2019 3.92 Ki=121uM // 6hzy.pdf (GYZ) +1h5v 1.10 2002 3.93 Ki=117uM // 1h5v.pdf (5-mer) +2a5b 2.49 2006 3.93 Kd=117uM // 2a5b.pdf (8HG) +2cbz 1.50 2006 3.93 Kd=118uM // 2cbz.pdf (ATP) +3jvk 1.80 2009 3.93 Kd=118uM // 3jvk.pdf (8-mer) +3qi4 2.50 2011 3.93 IC50=117.2uM // 3qi3.pdf (IBM) +4dho 1.70 2013 3.93 IC50=118uM // 3t0l.pdf (Y09) +6d49 1.80 2019 3.93 Kd=118uM // 6d49.pdf (FVP) +6d4a 1.75 2019 3.93 Kd=118uM // 6d49.pdf (FVP) +6g9i 2.19 2018 3.93 Kd=118uM // 6g95.pdf (CXX) +1v1m 2.00 2004 3.94 Kd=115.0uM // 1v1m.pdf (TDP) +1z3t 1.70 2005 3.94 Kd=115uM // 1z3t.pdf (CBI) +2h9n 2.00 2006 3.94 Kd=115uM // 2h9m.pdf (11-mer) +2v3d 1.96 2007 3.94 Ki=116uM // 2v3d.pdf (NBV) +3bwk 2.42 2009 3.94 Kd=0.114mM // 2oz2.pdf (C1P) +3pp7 2.35 2010 3.94 Ki=115.6uM // 3pp7.pdf (SVR) +3t0m 1.62 2012 3.94 IC50=116uM // 3t0l.pdf (2CT) +4fcm 2.69 2013 3.94 Kd=115uM // 4fcm.pdf (9-mer) +4hv3 1.54 2012 3.94 IC50=115uM // 4huo.pdf (19L) +4k3q 1.85 2013 3.94 Kd=115.1uM // 4k3k.pdf (6-mer) +4kva 2.14 2014 3.94 Kd=115uM // 4kv9.pdf (GTP) +4rgd 1.20 2015 3.94 Kd=113.9uM // 4rgd.pdf (CIT) +5lws 1.03 2017 3.94 Kd=115uM // 5lwr.pdf (7B2) +5o1g 1.35 2018 3.94 Kd=116uM // 5o1a.pdf (9GK) +2lo6 NMR 2012 3.95 Kd=113uM // 2lo6.pdf (14-mer) +2xvn 2.35 2010 3.95 IC50=112uM // 2xuc.pdf (KLS) +3c0z 2.10 2008 3.95 IC50=113uM // 3c0z.pdf (SHH) +3fsj 1.37 2009 3.95 Kd=0.113mM // 3fsj.pdf (D7K) +3kze 1.80 2010 3.95 Kd=112uM // 3kze.pdf (8-mer) +4bi6 1.45 2013 3.95 Kd=113.3uM // 4bi6.pdf (PGA) +5f5b 2.30 2016 3.95 Ki=113uM // 5f5b.pdf (5-mer) +5fou 1.50 2016 3.95 Kd=113uM // 5fot.pdf (6-mer) +5izc 1.92 2017 3.95 IC50=112uM // 4wcf.pdf (6F4) +5m5d 1.07 2017 3.95 Kd=111uM // 5lyr.pdf (2-mer) +5o1c 1.32 2018 3.95 Kd=113uM // 5o1a.pdf (9GZ) +6cbg 2.00 2018 3.95 Ki=113uM // 6cb5.pdf (EWG) +6fdq 2.30 2018 3.95 IC50=113uM // 6fdk.pdf (2UQ) +6jaq 1.95 2019 3.95 Kd=111.23uM // 6j9w.pdf (GLC) +1mrs 2.00 2003 3.96 Ki=110uM // 1mrs.pdf (5HU) +1x9d 1.41 2005 3.96 Kd=110uM // 1x9d.pdf (SMD) +2ad5 2.80 2005 3.96 Ki=110uM // 2ad5.pdf (CTP) +2fpz 2.00 2006 3.96 Ki=110uM // 2fpz.pdf (270) +2kvm NMR 2010 3.96 Kd=108.4uM // 2kvm.pdf (16-mer) +2l1b NMR 2010 3.96 Kd=110uM // 2l11.pdf (15-mer) +2odd NMR 2007 3.96 Kd=109.4uM // 2odd.pdf (17-mer) +2vi5 2.30 2008 3.96 Ki=110uM // 2vi5.pdf (Y19) +2wec 1.50 1998 3.96 Ki=110uM // 2wec.pdf (PP5) +3c39 1.85 2008 3.96 Kd=109uM // 3c39.pdf (3PG) +3gt9 1.70 2010 3.96 Ki=0.11mM // 3gt9.pdf (516) +3h2a 2.40 2009 3.96 IC50=108.9uM // 3h21.pdf (B57) +3uxg 1.85 2012 3.96 Kd=109uM // 3uxg.pdf (17-mer) +4ac3 2.10 2012 3.96 IC50=110uM // 4aa7.pdf (R83) +4ce3 2.31 2014 3.96 Kd=110uM // 4ce1.pdf (L4V) +4gqr 1.20 2012 3.96 Ki=110uM // 4gqq.pdf (MYC) +4joj 1.20 2014 3.96 Ki=110uM // 4joe.pdf (10-mer) +4yyn 1.85 2015 3.96 Kd=110uM // 4yy6.pdf (11-mer) +4zmf 2.39 2015 3.96 Kd=110uM // 4zme.pdf (AMP) +5c3k 2.02 2015 3.96 IC50=110uM // 5c0k.pdf (4XF) +5ofx 1.75 2017 3.96 IC50=0.11mM // 5odu.pdf (RAF) +5qa7 1.82 2018 3.96 Kd=110uM // 5qa4.pdf (IQQ) +5qan 2.30 2018 3.96 Kd=110uM // 5qa4.pdf (M8Q) +5yvt 2.40 2018 3.96 Kd=109uM // 5yvt.pdf (NAI) +6fgf 2.80 2018 3.96 Kd=110uM // 6fg6.pdf (EN2) +6npm 1.60 2019 3.96 IC50=110uM // 6npi.pdf (KVD) +1ai6 2.55 1997 3.97 Ki=0.107mM // 1ai6.pdf (4HP) +1l5q 2.25 2002 3.97 Kd=108uM // 1l5q.pdf (CFF) +2flh 1.20 2006 3.97 Kd=106uM // 2flh.pdf (ZEA) +3fu6 2.05 2009 3.97 IC50=106uM // 3fts.pdf (80G) +4aa2 1.99 2012 3.97 Ki=107uM // 4aa1.pdf (11-mer) +4agn 1.60 2012 3.97 Kd=107uM // 4agl.pdf (NXG) +4ibg 1.41 2014 3.97 Kd=108.0uM // 4ibb.pdf (1D6) +4twy 1.60 2015 3.97 IC50=108uM // 4tww.pdf (3BL) +6ha4 1.33 2019 3.97 Kd=107uM // 6ha4.pdf (T3Y) +1v11 1.95 2004 3.98 Kd=104.8uM // 1v11.pdf (TDP) +2l7u NMR 2011 3.98 Kd=104uM // 2l7u.pdf (7-mer) +2uup 1.88 2008 3.98 IC50=105uM // 2uuo.pdf (LK4) +3b3c 1.46 2007 3.98 Ki=105uM // 3b3c.pdf (PLU) +4agm 1.52 2012 3.98 Kd=105uM // 4agl.pdf (P86) +4k5o 1.90 2013 3.98 Ki=104uM // 4k3n.pdf (1OT) +5c7f 2.70 2015 3.98 IC50=105.6uM // 5c6v.pdf (11-mer) +5c85 1.70 2016 3.98 Kd=105uM // 5c7n.pdf (4YO) +5f2w 2.60 2016 3.98 IC50=104.2uM // 5f2s.pdf (5UP) +5jdc 1.78 2016 3.98 IC50=104.2uM // 5jcj.pdf (6JP) +5jek 2.40 2016 3.98 Kd=104uM // 5jek.pdf (18-mer) +5os8 1.55 2018 3.98 Kd=105uM // 5oqu.pdf (J27) +5yj8 1.76 2018 3.98 Kd=0.104mM // 5yj8.pdf (8W9) +6bef 3.21 2018 3.98 Kd=104uM // 6beb.pdf (3YI) +6fx1 2.10 2018 3.98 Kd=105uM // 6fx1.pdf (8-mer) +6rih 2.15 2019 3.98 Kd=105uM // 6rih.pdf (K4T) +1ax2 1.95 1998 3.99 Kd=0.103mM // 1ax2.pdf (NAG-GAL) +1rpf 2.20 1994 3.99 Ki=103uM // 1rpf.pdf (C3P) +2g8r 1.70 2006 3.99 Ki=103uM // 2g8r.pdf (N3E) +2q8y 2.00 2007 3.99 Kd=102uM // 2q8y.pdf (9-mer) +3chg 2.80 2008 3.99 Kd=102uM // 3chg.pdf (313) +4edu 2.58 2012 3.99 Kd~102uM // 4edu.pdf (16-mer) +4i7l 1.52 2013 3.99 Kd=103uM // 4i7j.pdf (IPH) +4u2y 2.48 2015 3.99 IC50=102uM // 4u2y.pdf (RZM) +4w53 1.56 2015 3.99 Kd=102uM // 4w52.pdf (MBN) +5jim 1.26 2016 3.99 IC50=103uM // 5jid.pdf (P8S) +5t70 2.10 2017 3.99 Kd=102uM // 5t6w.pdf (10-mer) +1a7c 1.95 1999 4.00 Kd<=100uM // 1a7c.pdf (6-mer) +1a86 2.00 1999 4.00 IC50=101uM // 1a86.pdf (0ZB) +1e5j 1.85 2001 4.00 Ki=100uM // 1e5j.pdf (4-mer) +1fhr NMR 2000 4.00 Kd=100uM // 1fhr.pdf (7-mer) +1gfz 2.30 2000 4.00 Ki=0.1mM // 1gfz.pdf (CFF) +1j4k NMR 2001 4.00 Kd=100uM // 1j4k.pdf (7-mer) +1jyi 2.75 2002 4.00 IC50=100uM // 1jyi.pdf (12-mer) +1kqb 1.80 2002 4.00 Ki=0.1mM // 1kqb.pdf (BEZ) +1lgw 1.85 2002 4.00 Kd=100uM // 1lgw.pdf (1AN) +1mx1 2.40 2003 4.00 Ki>100uM // 1mx1.pdf (THA) +1nu3 1.75 2003 4.00 Ki=100uM // 1nu3.pdf (VPR) +1s9v 2.22 2004 4.00 IC50=100uM // 1s9v.pdf (11-mer) +1tlo 1.90 2004 4.00 IC50=100uM // 1tlo.pdf (E64) +1tni 1.90 1994 4.00 Ki=0.10mM // 1tni.pdf (PBN) +1utt 2.20 2004 4.00 IC50>100uM // 1utt.pdf (CP8) +1wc1 1.93 2004 4.00 Ki=0.1mM // 1wc1.pdf (TAT) +1wc6 2.51 2004 4.00 Ki=0.1mM // 1wc6.pdf (TAT) +1z3c 2.20 2005 4.00 IC50=100uM // 1z3c.pdf (SA8) +2bow 2.80 1999 4.00 Kd=100uM // 2bow.pdf (P4P) +2brp 2.00 2006 4.00 IC50=100uM // 2brp.pdf (SIE) +2buv 1.80 2006 4.00 Kd=100uM // 2bum.pdf (DHB) +2c8y 2.20 2006 4.00 IC50=100uM // 2c8y.pdf (C3M) +2j9l 2.30 2007 4.00 Kd=100uM // 2j9l.pdf (ATP) +2ja3 3.05 2007 4.00 Kd=100uM // 2j9l.pdf (ADP) +2kfx NMR 2009 4.00 Kd=100uM // 2kfx.pdf (WW7) +2kp8 NMR 2010 4.00 Kd=100uM // 2kp8.pdf (XIG) +2ohr 2.25 2007 4.00 IC50=100uM // 2ohp.pdf (8IP) +2ot1 2.05 2007 4.00 Ki=0.1mM // 2ot1.pdf (N3P) +2qcg 1.75 2007 4.00 IC50=100uM // 2qcd.pdf (5BU) +2qrl 1.60 2007 4.00 Ki=100uM // 2qrk.pdf (OGA) +2rin 1.80 2008 4.00 Kd=100uM // 2reg.pdf (ACH) +2whp 2.20 2009 4.00 Kd=100uM // 2whp.pdf (HI6) +3a1c 1.85 2009 4.00 Kd=0.1mM // 3a1c.pdf (ACP) +3c4e 1.98 2008 4.00 IC50=100uM // 3c4c.pdf (C4E) +3fck 1.64 2009 4.00 IC50=100uM // 3fcf.pdf (FCK) +3ijh 2.10 2009 4.00 Kd=100uM // 3ijh.pdf (KO2) +3qzt 1.50 2011 4.00 Kd=99uM // 3qzs.pdf (10-mer) +3r9h 2.10 2012 4.00 IC50>100uM // 3qqk.pdf (Z67) +3r9o 1.90 2012 4.00 IC50>100uM // 3qqk.pdf (Z71) +3rpr 1.75 2012 4.00 IC50>100uM // 3qqk.pdf (25Z) +3rzb 1.90 2012 4.00 IC50>100uM // 3qqk.pdf (02Z) +3tvl 2.30 2012 4.00 Kd<0.1mM // 3tvl.pdf (3PO) +3vd9 2.05 2012 4.00 Ki=0.10mM // 3vd4.pdf (IPT) +4ai8 2.40 2012 4.00 IC50>100uM // 4ai8.pdf (DZA) +4ayw 3.30 2012 4.00 Ki=0.1mM // 4ayt.pdf (ANP) +4bcw 1.50 2013 4.00 Ki>100uM // 4bcw.pdf (TU0) +4cfu 2.20 2014 4.00 IC50>100uM // 4cfm.pdf (2WC) +4gjb 2.75 2013 4.00 IC50>100uM // 4gj8.pdf (0ME) +4gxs 1.96 2012 4.00 IC50>100uM // 4gxs.pdf (0YS) +4iz0 2.22 2013 4.00 IC50=100uM // 4iz0.pdf (2BI) +4l7g 1.38 2013 4.00 IC50=99.3uM // 4l7g.pdf (1W0) +4p6c 1.86 2015 4.00 Ki=100uM // 4p6c.pdf (RES) +4tuh 1.80 2014 4.00 IC50>100uM // 4tuh.pdf (38H) +4ucd 2.66 2015 4.00 Kd=100uM // 4uc8.pdf (M81) +4umb 2.17 2014 4.00 Ki=99uM // 4uma.pdf (0V5) +4usj 2.85 2014 4.00 IC50=0.1mM // 4usi.pdf (ARG) +4wym 2.60 2014 4.00 Kd=99.8uM // 4qnb.pdf (17-mer) +4ylu 2.10 2015 4.00 IC50>100uM // 4rsp.pdf (R30) +5a5p 2.03 2015 4.00 IC50=100uM // 5a5n.pdf (JTF) +5akk 1.90 2015 4.00 IC50=99.3uM // 5ai0.pdf (1P8) +5bvk 2.29 2015 4.00 IC50>100uM // 5bvk.pdf (4VC) +5f04 1.84 2016 4.00 IC50>100uM // 5eyr.pdf (5TB) +5f0c 1.87 2016 4.00 IC50>100uM // 5eyr.pdf (5TE) +5f27 1.68 2016 4.00 IC50>100uM // 5eyr.pdf (5TT) +5fpp 2.40 2016 4.00 Kd=100uM // 5fpp.pdf (HI6) +5g4n 1.35 2016 4.00 Kd=101uM // 5g4m.pdf (O83) +5h1v 2.00 2017 4.00 Kd=0.1mM // 5h1t.pdf (7FU) +5j6s 2.80 2017 4.00 IC50>100uM // 5j6s.pdf (6GA) +5jao 2.06 2016 4.00 IC50~100uM // 5jad.pdf (6HX) +5jv2 2.30 2017 4.00 IC50~100uM // 5juz.pdf (6O3) +5kql 1.45 2016 4.00 IC50>100uM // 5kqg.pdf (6VY) +5mgk 2.30 2017 4.00 Kd=100uM // 5mge.pdf (7MW) +5npc 1.96 2017 4.00 IC50>100uM // 5npb.pdf (94E) +5npe 1.95 2017 4.00 IC50>100uM // 5npb.pdf (948) +5nw8 2.09 2018 4.00 Kd>100uM // 5nw8.pdf (18-mer) +5ous 2.21 2018 4.00 Kd>100uM // 5ous.pdf (18-mer) +5qam 1.87 2018 4.00 Kd=100uM // 5qa4.pdf (GA6) +5qap 1.79 2018 4.00 Kd=100uM // 5qa4.pdf (AV7) +5wcm 1.20 2017 4.00 Ki=100uM // 3m8t.pdf (4NZ) +6axq 1.30 2018 4.00 IC50=99000nM // 5w0e.pdf (C2Y) +6cvd 1.78 2018 4.00 Kd~100uM // 6cs8.pdf (4ME) +6eh2 1.76 2018 4.00 Kd>100uM // 6eh2.pdf (18-mer) +6em6 1.64 2018 4.00 Kd>100uM // 6em6.pdf (18-mer) +6hry 1.84 2019 4.00 IC50>100uM // 6hrw.pdf (GOE) +6hrz 1.57 2019 4.00 IC50>100uM // 6hrw.pdf (GO2) +6i15 1.91 2019 4.00 Kd>100uM // 6i0z.pdf (GZT) +6i16 2.00 2019 4.00 Kd>100uM // 6i0z.pdf (H0B) +6rnu 2.40 2019 4.00 IC50>99.2uM // 6rnu.pdf (KBH) +6uvp 1.56 2019 4.00 IC50>100uM // 6uvp.pdf (QJJ) +1b42 2.20 1999 4.01 Kd=97.9uM // 1b42.pdf (M1A) +1c5z 1.85 2000 4.01 Ki=97uM // 1c5z.pdf (BAM) +1v2w 1.75 2004 4.01 Ki=97.79uM // 1v2w.pdf (ANH) +2aoi 1.40 2006 4.01 Kd=96.7uM // 2aof.pdf (11-mer) +2vtl 2.00 2008 4.01 IC50=97uM // 2vta.pdf (LZ5) +2xz5 2.80 2010 4.01 Ki=98.3uM // 2xz5.pdf (ACH) +3fzn 1.62 2009 4.01 Kd=97uM // 3fzn.pdf (D7K) +3kqw 2.49 2010 4.01 Kd=97uM // 3kpj.pdf (ES9) +3s3k 3.20 2011 4.01 Kd=97.69uM // 3s3e.pdf (CSN) +4eym 2.35 2012 4.01 IC50=98747nM // 4eyj.pdf (0RX) +5auz 1.60 2015 4.01 IC50=98uM // 5aut.pdf (GEN) +5hlb 2.42 2016 4.01 IC50=98.5uM // 5hl9.pdf (AZR) +5hn8 2.70 2016 4.01 IC50=97uM // 5hn7.pdf (HXK) +5tg5 1.75 2017 4.01 Ki=97.3uM // 5tg4.pdf (JW8) +5wf7 2.50 2018 4.01 IC50=98.5uM // 5wf7.pdf (A9G) +5xof 1.96 2017 4.01 Kd=98uM // 5xo2.pdf (7-mer) +6bec 2.91 2018 4.01 Kd=98uM // 6beb.pdf (RBT) +6fam 1.13 2018 4.01 Kd=97.7uM // 6fam.pdf (2-mer) +6rk4 1.43 2019 4.01 Kd=98uM // 6rje.pdf (K5T) +2wvz 2.40 2009 4.02 Ki=96uM // 2wvz.pdf (KIF) +3as1 2.00 2011 4.02 IC50=95uM // 3arp.pdf (CTI) +3ddb 1.60 2008 4.02 IC50=95uM // 3dda.pdf (7-mer) +3np7 2.05 2011 4.02 IC50=95uM // 3np7.pdf (Z15) +3po1 1.65 2011 4.02 Kd=95uM // 3po1.pdf (MKY) +3ztd 2.79 2012 4.02 Kd=96.2uM // 3ztc.pdf (ZTD) +4k8a 2.91 2013 4.02 Kd=95uM // 4k8a.pdf (K8A) +5e3d 1.71 2016 4.02 Kd=95uM // 5c7n.pdf (5JL) +5glu 2.10 2016 4.02 Kd=96uM // 5glu.pdf (3-mer) +5thn 1.33 2017 4.02 Ki=96uM // 5th4.pdf (7CZ) +5u5k 2.33 2017 4.02 IC50=95uM // 5u5h.pdf (7VY) +5vsj 2.46 2017 4.02 Ki=95uM // 5vsj.pdf (9HV) +6bgg NMR 2018 4.02 Kd=95uM // 6bgg.pdf (12-mer) +1mv0 NMR 2003 4.03 Kd=0.0933mM // 1mv0.pdf (14-mer) +2ohp 2.25 2007 4.03 IC50=94uM // 2ohp.pdf (6IP) +2q8m 2.05 2007 4.03 Ki=94uM // 2q8m.pdf (AMP) +2qrm 1.90 2008 4.03 Ki=92.5uM // 2qrg.pdf (M09) +2rm0 NMR 2007 4.03 Kd=94uM // 2jup.pdf (9-mer) +2w0z 1.70 2009 4.03 Kd=93.8uM // 2vwf.pdf (9-mer) +2x96 1.85 2010 4.03 Ki=94uM // 2x8y.pdf (RX3) +3bxh 1.85 2008 4.03 Kd=94.34uM // 2okg.pdf (F6P) +3mt7 2.00 2011 4.03 IC50=93.2uM // 3mqf.pdf (16O) +3nq9 1.90 2010 4.03 Kd=92.6uM // 3nq3.pdf (OCA) +3ueo 2.60 2013 4.03 Kd=94uM // 3ueo.pdf (12-mer) +4bi2 3.11 2013 4.03 IC50=94.1uM // 4bhz.pdf (ZO8) +4kab 2.71 2013 4.03 Kd=93uM // 4k8a.pdf (4KA) +4msn 2.30 2014 4.03 Ki=94uM // 4lkq.pdf (2ZQ) +4pri 2.40 2014 4.03 Kd=93.2uM // 4pr5.pdf (11-mer) +4wmv 2.40 2015 4.03 Kd=93uM // 4wmr.pdf (3R4) +5e2l 2.50 2016 4.03 Kd=93uM // 5e2l.pdf (DPN) +5fow 1.80 2016 4.03 Kd=93uM // 5fot.pdf (6-mer) +5hng 3.01 2016 4.03 IC50=93uM // 5hkm.pdf (62O) +5nzf 1.75 2018 4.03 Ki=94000nM // 5nwe.pdf (G39) +5oui 3.10 2017 4.03 Kd=93.57uM // 5oug.pdf (AVB) +5w4s NMR 2018 4.03 Kd=94uM // 5w4s.pdf (12-mer) +5xo2 2.20 2017 4.03 Kd=94uM // 5xo2.pdf (7-mer) +5yqn 1.60 2018 4.03 IC50=93.7uM // 5yql.pdf (L55) +6cze 2.30 2018 4.03 Kd=93uM // 6cze.pdf (ITT) +6ex0 2.78 2018 4.03 IC50=94uM // 6ewz.pdf (C1Z) +6fns 1.85 2018 4.03 Kd=93uM // 6fnq.pdf (DY8) +6hni 1.35 2019 4.03 Kd=94uM // 6hni.pdf (TYR) +1hi5 1.80 2001 4.04 Ki=92uM // 1hi5.pdf (ADP) +1l7x 2.30 2002 4.04 Kd=92uM // 1l7x.pdf (CFF) +1li2 2.00 2002 4.04 Kd=91uM // 1li2.pdf (IPH) +2c02 2.00 2006 4.04 Ki=92uM // 2c02.pdf (ADP) +4nmp 1.30 2014 4.04 Kd=91.9uM // 4nmo.pdf (10-mer) +4ps0 1.63 2015 4.04 Ki=92000nM // 4pry.pdf (5-mer) +4y2v 2.40 2015 4.04 IC50=91uM // 4y2j.pdf (4A5) +5epr 1.65 2016 4.04 Kd=91uM // 5c7n.pdf (5QY) +6at0 1.29 2017 4.04 Kd=91.7uM // 5kog.pdf (6-mer) +6i0z 1.77 2019 4.04 Kd=92uM // 6i0z.pdf (GZQ) +6qlt 1.15 2019 4.04 Kd=92uM // 6qln.pdf (J5W) +1awi 2.20 1998 4.05 Kd=90uM // 1awi.pdf (10-mer) +1pwy 2.80 2004 4.05 Ki=90uM // 1pwy.pdf (AC2) +1r4w 2.50 2004 4.05 Kd=90uM // 1r4w.pdf (GSH) +1toi 1.90 2004 4.05 Kd=0.090mM // 1toi.pdf (HCI) +1tuf 2.40 2004 4.05 Ki=89uM // 1tuf.pdf (AZ1) +2rk7 1.90 2008 4.05 Ki=89uM // 2rk7.pdf (OXL) +2w66 2.27 2009 4.05 Ki=89uM // 2w66.pdf (HQ6) +3ck7 2.10 2008 4.05 Kd=89uM // 3ck7.pdf (ACX) +3d9n 1.60 2008 4.05 Kd=90uM // 3d9k.pdf (14-mer) +3fjz 1.70 2009 4.05 Ki=90uM // 3fjx.pdf (GPF) +3isw 2.80 2010 4.05 Kd=90uM // 3isw.pdf (18-mer) +3n8k 2.25 2010 4.05 Kd=90uM // 3n59.pdf (D1X) +3qx9 2.00 2011 4.05 Kd=0.09mM // 3qx8.pdf (ATP) +3thd 1.79 2011 4.05 IC50=90uM // 3thd.pdf (DGJ) +4xm6 2.35 2015 4.05 IC50=90uM // 4xm6.pdf (41R) +4y32 1.70 2015 4.05 IC50=90.1uM // 4y32.pdf (7-mer) +5gof 1.60 2017 4.05 Kd=90.1uM // 5goe.pdf (GTP) +5mk3 2.00 2017 4.05 Kd=89uM // 5mjy.pdf (18-mer) +5mob 1.67 2017 4.05 Kd=90uM // 5mmx.pdf (A8S) +5vdp 2.30 2017 4.05 Kd=89uM // 5vdo.pdf (1SY) +2clh 1.70 2007 4.06 Kd=87.6uM // 2cle.pdf (F19) +2clo 1.50 2007 4.06 Kd=87.6uM // 2cle.pdf (F19) +2loz NMR 2012 4.06 Kd=86.5uM // 2loz.pdf (14-mer) +3h2f 2.20 2009 4.06 IC50=86.7uM // 3h21.pdf (B60) +3m3c 2.00 2010 4.06 Kd=86.21uM // 3afk.pdf (3-mer) +4b85 2.10 2013 4.06 IC50=88uM // 4b7z.pdf (B3W) +4fem 2.50 2012 4.06 Kd=86.96uM // 4fe9.pdf (ACX) +5h9s 1.82 2016 4.06 Kd=87uM // 4y24.pdf (TGZ) +5mge 1.95 2017 4.06 Kd=87uM // 5mge.pdf (7MX) +5om2 1.47 2018 4.06 Kd=86.7uM // 5om2.pdf (DXT) +5or9 2.00 2017 4.06 IC50=88uM // 5or8.pdf (JR5) +5x4o 2.05 2017 4.06 Kd=88uM // 5x4m.pdf (YAM) +8a3h 0.97 2000 4.06 Ki=88uM // 8a3h.pdf (IDC) +1at6 1.80 1998 4.07 Kd=85uM // 1at6.pdf (3-mer) +1gj4 1.81 2002 4.07 Ki=85uM // 1gj4.pdf (132) +1hyo 1.30 2001 4.07 Ki=84.8uM // 1hyo.pdf (HBU) +1wax 2.20 2005 4.07 IC50=86uM // 1wax.pdf (LO1) +2v2v 2.40 2007 4.07 Ki=85.8uM // 2v2q.pdf (V12) +2va5 2.75 2007 4.07 IC50=86uM // 2va5.pdf (C8C) +2vtd 1.94 2008 4.07 IC50=85uM // 2vtd.pdf (LKM) +2wgi 2.85 2009 4.07 Kd=85uM // 2wgi.pdf (PNM) +2x5o 1.46 2010 4.07 IC50=85uM // 2x5o.pdf (VSV) +3avb 1.85 2012 4.07 IC50=85.2uM // 3av9.pdf (8-mer) +3mag 1.80 1999 4.07 Kd=86uM // 3mag.pdf (3MA) +3mct 2.00 1999 4.07 Kd=85.5uM // 3mct.pdf (3MC) +4bdb 2.50 2013 4.07 IC50=85.6uM // 4bda.pdf (ODO) +4eft 2.12 2012 4.07 IC50=85uM // 4eeh.pdf (EFT) +4jok 1.09 2014 4.07 Ki=85.3uM // 4joe.pdf (10-mer) +4xmr 1.30 2015 4.07 Kd=86uM // 4xmr.pdf (ILE) +5mpz 1.40 2017 4.07 Kd=85uM // 5mpz.pdf (4I8) +5ot9 2.45 2017 4.07 Kd=84.4uM // 5org.pdf (AOZ) +6agg 2.71 2018 4.07 Kd=85uM // 6agg.pdf (AG2) +6dai 1.63 2018 4.07 Ki=85.2uM // 6d9x.pdf (G2V) +6i18 1.49 2019 4.07 Kd=85uM // 6i0z.pdf (H0N) +1lb6 1.80 2002 4.08 Kd=84uM // 1lb6.pdf (9-mer) +1n2v 2.10 2003 4.08 Ki=83uM // 1n2v.pdf (BDI) +1y2g 1.90 2005 4.08 Kd=83.1uM // 1y2g.pdf (CL3) +1yci 2.70 2005 4.08 Ki=83uM // 1yci.pdf (NDF) +2auc 2.60 2006 4.08 IC50=84uM // 2auc.pdf (15-mer) +2d06 2.30 2005 4.08 Ki=83.2uM // 2d06.pdf (EST) +2kmx NMR 2009 4.08 Kd=83.3uM // 2kmx.pdf (ATP) +2rke 1.80 2008 4.08 Ki=82.5uM // 2rk7.pdf (SAT) +2z1w 1.63 2007 4.08 Ki=83uM // 2z1w.pdf (BDI) +3f8w 2.30 2009 4.08 IC50=82.3uM // 3e9r.pdf (ADN) +3kwa 2.00 2010 4.08 Ki=84uM // 3kwa.pdf (SPM) +3r42 1.87 2011 4.08 Kd=84uM // 3r42.pdf (9-mer) +3rxo 1.60 2011 4.08 IC50=83.3uM // 3rxo.pdf (SW2) +4xdo 1.97 2015 4.08 IC50=84uM // 4xdo.pdf (OGA) +5a5z 2.60 2015 4.08 IC50=84uM // 5a5z.pdf (WJZ) +5ksu 2.73 2017 4.08 IC50=82.5uM // 5ksu.pdf (15-mer) +1ai7 2.50 1997 4.09 Ki=0.082mM // 1ai7.pdf (IPH) +1jn2 1.90 2003 4.09 Kd=82uM // 1jn2.pdf (SFP) +1o0n 1.50 2003 4.09 Ki=82uM // 1o0n.pdf (U3P) +1y2b 1.40 2005 4.09 IC50=82uM // 1y2b.pdf (DEE) +2lk1 NMR 2011 4.09 Kd=82uM // 2lk1.pdf (AQN) +2v88 2.00 2007 4.09 Kd=82.1uM // 2v83.pdf (8-mer) +3chc 1.90 2008 4.09 IC50=81uM // 3ch9.pdf (ZRG) +3g2n 2.10 2010 4.09 Ki=81uM // 3g2n.pdf (OAK) +3rmf 1.75 2012 4.09 IC50=82uM // 3qqk.pdf (20Z) +4b9z 2.00 2012 4.09 Ki=81.4uM // 4b9z.pdf (ACR) +4bdf 2.70 2013 4.09 IC50=81.1uM // 4bda.pdf (H3R) +4c1h 1.10 2014 4.09 IC50=80.4uM // 4c1c.pdf (X8Z) +4fxp 1.95 2012 4.09 Kd=80.4uM // 4fxp.pdf (ADX) +4mji 2.99 2014 4.09 Kd=81.8uM // 4mji.pdf (8-mer) +4p72 2.62 2014 4.09 IC50=82uM // 4p71.pdf (2NL) +4qkd 1.35 2014 4.09 Kd=80.9uM // 4qkd.pdf (AKG) +5var 1.83 2018 4.09 Kd=81.7uM // 5var.pdf (92Y) +6beh 3.00 2018 4.09 Kd=82uM // 6beb.pdf (RPT) +6d1i 1.10 2019 4.09 Ki=81uM // 6d15.pdf (T6Z) +1c5t 1.37 2000 4.10 Ki=80uM // 1c5t.pdf (ESP) +1gwm 1.15 2003 4.10 Kd=80uM // 1gwm.pdf (6-mer) +1lxf NMR 2002 4.10 Kd=80uM // 1lxf.pdf (BEP) +1odj 2.40 2003 4.10 Kd=80uM // 1odj.pdf (GMP) +1rry 2.70 2004 4.10 IC50=80uM // 1rry.pdf (204) +1rzx 2.10 2004 4.10 Kd=80uM // 1rzx.pdf (7-mer) +2bvs 1.40 2006 4.10 Ki=80uM // 2bvs.pdf (2CE) +2f18 1.30 2006 4.10 IC50=80uM // 2f18.pdf (GB1) +2qiq 1.90 2008 4.10 IC50=80uM // 2qiq.pdf (CYV) +2qju 2.90 2007 4.10 IC50=80uM // 2qju.pdf (DSM) +2uw3 2.19 2007 4.10 IC50=80uM // 2uw3.pdf (GVG) +2xuc 2.30 2010 4.10 IC50=79uM // 2xuc.pdf (XRG) +3b78 2.50 2008 4.10 Kd=80uM // 2zit.pdf (NAD) +3ewz 1.40 2009 4.10 IC50=79uM // 3ewu.pdf (CNU) +3gk1 2.10 2009 4.10 Kd=80uM // 3gk1.pdf (32A) +3iod 1.75 2009 4.10 Kd=80uM // 3iob.pdf (A6D) +4c66 1.87 2013 4.10 IC50=79.4uM // 4c66.pdf (H4C) +4cr9 1.70 2015 4.10 Ki=80uM // 4cr5.pdf (OTW) +4do3 2.25 2013 4.10 IC50=79uM // 4do3.pdf (0LA) +4k6t 2.00 2014 4.10 Kd=78.6uM // 4k6t.pdf (1P0-SIA) +4p75 2.96 2014 4.10 IC50=80uM // 4p71.pdf (2NM) +4uyd 1.37 2014 4.10 IC50=79.43uM // 4uyd.pdf (V1T) +5cc2 2.50 2015 4.10 Kd=80uM // 5cc2.pdf (CKA) +5hv1 3.10 2016 4.10 Kd=79.4uM // 5hv1.pdf (RFP) +5kat 2.10 2016 4.10 Kd=78.7uM // 5kat.pdf (P4P) +5om3 2.00 2018 4.10 Kd=79.2uM // 5om2.pdf (DXT) +5t7s 1.90 2017 4.10 Kd=79uM // 5t7s.pdf (LBT) +5w7x 2.01 2018 4.10 Kd=80uM // 5w7x.pdf (9-mer) +6c98 1.85 2018 4.10 Kd~80uM // 6c97.pdf (ER7) +6djj 1.74 2019 4.10 IC50=80uM // 6dhu.pdf (GM7) +6dpy 1.91 2018 4.10 Ki=80uM // 6dpt.pdf (H7A) +6f6d 1.82 2018 4.10 IC50=79.4uM // 6f6d.pdf (17-mer) +6ios 2.35 2019 4.10 Kd=79.4uM // 6iop.pdf (PRO) +6psb 1.59 2019 4.10 IC50=79uM // 6prt.pdf (Y18) +6sze 2.94 2019 4.10 IC50=80uM // 6sze.pdf (M2B) +1d6s 2.30 2000 4.11 Kd=78uM // 1d6s.pdf (PLP) +1p19 2.30 2004 4.11 Kd=76.8uM // 1p19.pdf (IMP) +1z3v 1.61 2005 4.11 Kd=77uM // 1z3v.pdf (LAT) +2c1n 2.00 2005 4.11 Kd=78.1uM // 2c1j.pdf (8-mer) +2exm 1.80 2005 4.11 Ki=78uM // 2exm.pdf (ZIP) +2o9k 1.90 2006 4.11 Kd=77uM // 2h9m.pdf (11-mer) +2uw8 2.00 2007 4.11 IC50=77uM // 2uw3.pdf (GVQ) +3d6o 1.58 2009 4.11 Ki=77uM // 3d6o.pdf (U1S) +3l5d 1.75 2010 4.11 IC50=78000nM // 3l58.pdf (BDV) +3ncr 1.44 2010 4.11 Kd=77.5uM // 3ncq.pdf (ADP) +3oyw 2.50 2010 4.11 Kd=78uM // 3oy8.pdf (TDG) +3v4t 2.50 2012 4.11 Kd=77uM // 3su9.pdf (UD1) +4bdh 2.70 2013 4.11 IC50=76.8uM // 4bda.pdf (WVI) +4ih5 1.90 2013 4.11 Kd=78uM // 4ih5.pdf (12R) +4lh6 1.65 2013 4.11 IC50=77uM // 4lh6.pdf (1X7) +5dnu 1.20 2016 4.11 Kd=77.6uM // 5dnu.pdf (KKN) +5e6o 1.80 2016 4.11 Kd=76.9uM // 5e6o.pdf (4-mer) +5fnc 2.20 2016 4.11 Kd=77uM // 5fnc.pdf (IEE) +5kam 2.48 2016 4.11 Ki=77.3uM // 5jsq.pdf (IMP) +5mtv 2.79 2017 4.11 Kd=77uM // 5mtv.pdf (AGS) +6jjn 2.50 2019 4.11 IC50=78uM // 6jjm.pdf (4-mer) +6nfg 2.76 2019 4.11 Kd=78uM // 5v8h.pdf (8ZJ) +1bsk 3.00 2000 4.12 Ki=76uM // 1bsk.pdf (MLN) +1e55 2.00 2000 4.12 Ki=76uM // 1e55.pdf (2-mer) +1i33 3.00 2001 4.12 IC50=75uM // 1i33.pdf (TND) +1uy8 1.98 2004 4.12 IC50=75uM // 1uy8.pdf (PU5) +3a1d 1.85 2009 4.12 Kd=75uM // 3a1c.pdf (ADP) +3fu5 2.30 2009 4.12 IC50=75.2uM // 3fts.pdf (492) +3ivc 2.13 2009 4.12 Kd=75uM // 3imc.pdf (FG4) +3ivq 2.10 2009 4.12 Kd=76.1uM // 3hqi.pdf (12-mer) +3mam 1.80 2011 4.12 Kd=76uM // 3mam.pdf (BET) +3mkn 2.00 2010 4.12 Ki=76uM // 3mkn.pdf (DNB) +3th0 1.75 2012 4.12 Kd=75.8uM // 3th0.pdf (5-mer) +4aa1 1.99 2012 4.12 Ki=76uM // 4aa1.pdf (8-mer) +4bdg 2.84 2013 4.12 IC50=76.2uM // 4bda.pdf (P3J) +4de2 1.40 2012 4.12 Ki=76.0uM // 4dds.pdf (DN3) +4kxb 2.40 2013 4.12 Ki=75uM // 4kx8.pdf (BES) +4mi3 2.15 2014 4.12 Ki=75.29uM // 4mho.pdf (26R) +4qfn 2.30 2015 4.12 Kd=76uM // 4qfn.pdf (2-mer) +4whq 1.78 2014 4.12 Kd=75uM // 4who.pdf (3N8) +4whr 1.58 2014 4.12 Kd=75uM // 4who.pdf (3N8) +4whs 1.35 2014 4.12 Kd=75uM // 4who.pdf (3N8) +4zow 2.45 2015 4.12 Kd=75uM // 4zow.pdf (CLM) +5o5h 1.85 2018 4.12 IC50>75uM // 5mwg.pdf (9LK) +6cvv 2.41 2018 4.12 Kd=75uM // 6cvv.pdf (ATP) +6g92 1.99 2018 4.12 IC50=76000nM // 6g8x.pdf (ERZ) +1v2q 2.30 2004 4.13 Ki=73.62uM // 1v2q.pdf (ANH) +3ozt 1.48 2011 4.13 Ki=74.9uM // 3nw9.pdf (OZZ) +3qto 1.52 2012 4.13 Ki=74.8uM // 3p17.pdf (10P) +4hxj 2.00 2012 4.13 Kd~74.3uM // 4hxj.pdf (3-mer) +4ovf 2.05 2014 4.13 Ki=74uM // 4ovf.pdf (2VG) +4yc0 1.50 2015 4.13 Ki=74uM // 4yc0.pdf (5OF) +6rhe 3.10 2019 4.13 Kd=74uM // 6rhe.pdf (6-mer) +1gny 1.63 2001 4.14 Kd=73uM // 1gny.pdf (5-mer) +3adu 2.77 2010 4.14 Kd=72.8uM // 3ads.pdf (MYI ) +3sna 3.05 2011 4.14 Ki=72.73uM // 3sn8.pdf (6-mer) +3t4n 2.30 2011 4.14 Kd=72uM // 3t4n.pdf (ADP) +3tvx 2.84 2012 4.14 Ki=72uM // 3tvx.pdf (PNX) +4cc3 1.97 2013 4.14 Kd=72.5uM // 4cc2.pdf (12-mer) +4i7m 1.48 2013 4.14 Kd=72uM // 4i7j.pdf (2LP) +4ibi 1.47 2014 4.14 Kd=73.0uM // 4ibb.pdf (1D8) +4k6u 1.90 2014 4.14 Kd=72.8uM // 4k6t.pdf (1P4-SIA) +4trw 2.85 2015 4.14 IC50=72uM // 4trw.pdf (4-mer) +5dq8 2.31 2015 4.14 Kd=73uM // 5dq8.pdf (FLF) +5fpi 2.77 2016 4.14 Kd=72uM // 5fpi.pdf (8-mer) +5lvq 2.05 2016 4.14 Kd=73uM // 5luu.pdf (2LX) +5v5o 2.24 2018 4.14 Kd=72.4uM // 5v5o.pdf (19-mer) +6cct 2.40 2018 4.14 Kd=72.5uM // 6cct.pdf (4-mer) +1m2x 1.50 2003 4.15 Ki=70uM // 1m2x.pdf (MCO) +1om9 2.50 2003 4.15 Kd=70uM // 1om9.pdf (15-mer) +1q91 1.60 2004 4.15 Ki=70uM // 1q91.pdf (DPB) +2alv 1.90 2006 4.15 IC50=70uM // 2alv.pdf (CY6) +2mc1 NMR 2013 4.15 Kd=71uM // 2mc1.pdf (13-mer) +2toh 2.30 1999 4.15 Ki=70uM // 2toh.pdf (HBI) +2v2q 2.30 2007 4.15 Ki=71.2uM // 2v2q.pdf (NVG) +2vt3 2.00 2008 4.15 Kd=0.07mM // 2vt3.pdf (ATP) +2xg9 1.80 2010 4.15 Ki=70uM // 2xg9.pdf (GLC-NOJ) +3a9i 1.80 2009 4.15 Ki=70.7uM // 2ztj.pdf (LYS) +3axk 1.90 2012 4.15 Ki=70uM // 3axk.pdf (NDP) +3c8e 1.50 2009 4.15 Kd=0.07mM // 3c8e.pdf (GSH) +3d51 1.43 2008 4.15 Ki=70uM // 3d4y.pdf (GOX) +3dz2 1.86 2009 4.15 IC50=70uM // 3dz2.pdf (A8M) +3m56 1.65 2010 4.15 Kd>70uM // 3m53.pdf (11-mer) +3q8h 1.75 2011 4.15 Kd=70uM // 3q8h.pdf (AO9) +3r9d 1.95 2012 4.15 IC50=71uM // 3qqk.pdf (X6B) +3sur 1.90 2012 4.15 Ki=70uM // 3sur.pdf (NGT) +3sus 1.80 2012 4.15 Ki=71uM // 3sur.pdf (GNL) +3wk9 2.20 2014 4.15 IC50=70uM // 3wk4.pdf (S0F) +4abh 1.25 2012 4.15 Kd=71uM // 4ab8.pdf (7Z3) +4cr5 2.00 2015 4.15 Ki=70uM // 4cr5.pdf (0TU) +4esi 1.87 2012 4.15 IC50=70uM // 4esi.pdf (0RB) +4ibe 1.95 2014 4.15 Kd=70.6uM // 4ibb.pdf (11Y) +4kz4 1.42 2014 4.15 Ki=0.07mM // 4kz3.pdf (4A1) +4o45 1.87 2014 4.15 Kd=70uM // 4nw2.pdf (15-mer) +4ok3 2.30 2014 4.15 IC50=71uM // 4ojq.pdf (2SY) +5aan 1.60 2017 4.15 Kd=71uM // 5aan.pdf (XOC) +5afm 2.85 2015 4.15 IC50=70uM // 5afh.pdf (9Z0) +5njx 2.49 2017 4.15 Kd=70uM // 5njx.pdf (16-mer) +5ow1 2.05 2017 4.15 Kd=70.4uM // 5ovr.pdf (AY8) +5oy3 2.14 2017 4.15 IC50=71uM // 5oy3.pdf (17-mer) +5qau 1.75 2018 4.15 Kd=70uM // 5qa4.pdf (V7V) +5qav 1.72 2018 4.15 Kd=70uM // 5qa4.pdf (L43) +5qb2 1.75 2018 4.15 Kd=70uM // 5qa4.pdf (U3M) +6h0b 1.80 2018 4.15 Kd=70uM // 6h0b.pdf (16-mer) +6n9t 2.58 2019 4.15 Kd=70uM // 6n9t.pdf (13-mer) +3d3x 2.25 2008 4.16 Ki=69uM // 3d3x.pdf (4-mer) +3qzv 2.00 2011 4.16 Kd=69uM // 3qzs.pdf (11-mer) +3si3 1.55 2012 4.16 Ki=69.3uM // 3p17.pdf (B03) +4bi1 2.70 2013 4.16 IC50=69.1uM // 4bhz.pdf (ZO6) +4jkw 2.01 2013 4.16 Kd=69.9uM // 4jkw.pdf (IPE) +4klb 2.62 2013 4.16 IC50=68.5uM // 4klb.pdf (1RV) +5epp 1.88 2016 4.16 Kd=68.9uM // 5epp.pdf (15-mer) +5fyx 1.80 2017 4.16 Kd=69.6uM // 5aan.pdf (FD6) +5ito 2.35 2016 4.16 Kd=68.9uM // 5ito.pdf (6DB) +5t8q 2.63 2017 4.16 Kd=69uM // 5t8f.pdf (76Y) +6f55 NMR 2018 4.16 Kd=68.6uM // 6f55.pdf (15-mer) +1mns 2.00 1993 4.17 Ki=67uM // 1mns.pdf (APG) +1v2s 1.72 2004 4.17 Ki=68uM // 1v2s.pdf (BEN) +2pl9 2.60 2008 4.17 Kd=67.4uM // 2pl9.pdf (19-mer) +2vxj 1.90 2008 4.17 Kd=68uM // 2vxj.pdf (3-mer) +3d9l 2.20 2008 4.17 Kd=68uM // 3d9k.pdf (14-mer) +3qfd 1.68 2011 4.17 Kd=68uM // 3qfd.pdf (9-mer) +4azt 2.34 2012 4.17 IC50=68uM // 4azs.pdf (LY2) +4b9w 2.10 2012 4.17 Kd=68.0uM // 4b9w.pdf (13-mer) +4jof 1.20 2014 4.17 Ki=68uM // 4joe.pdf (10-mer) +4nzb 2.68 2014 4.17 Ki~67uM // 4nzb.pdf (NSE) +4oma 1.60 2014 4.17 Ki=68uM // 4oma.pdf (LCS) +4q1s 2.60 2014 4.17 IC50=67.9uM // 4q1s.pdf (2YD) +4w54 1.79 2015 4.17 Kd=68uM // 4w52.pdf (PYJ) +5bw4 2.10 2016 4.17 Kd=68uM // 5bw4.pdf (SAM) +5f41 2.00 2016 4.17 Kd=67uM // 5f3t.pdf (5V6) +5ldk 2.10 2017 4.17 Kd=67uM // 5ldk.pdf (ATP) +5ldp 1.80 2017 4.17 Kd=67uM // 5ldk.pdf (ATP) +5wa1 1.87 2018 4.17 Ki=67uM // 5v3r.pdf (18-mer) +5x4n 1.94 2017 4.17 Kd=68uM // 5x4m.pdf (7ZL) +6c28 2.09 2018 4.17 Kd=68uM // 6c28.pdf (WCA) +6cyg 1.50 2019 4.17 Kd=67.5uM // 6cyg.pdf (N5O) +1o9e 2.60 2003 4.18 Kd=66uM // 1o9e.pdf (FSC) +2lh8 NMR 2011 4.18 Kd=65.36uM // 2lh8.pdf (VIB) +2qfu 1.60 2007 4.18 Ki=66uM // 2qfq.pdf (GPJ) +3avl 1.88 2012 4.18 IC50=65.8uM // 3av9.pdf (8-mer) +3q2j 2.15 2011 4.18 Ki=66.1uM // 3q2j.pdf (CKI) +5m1z 2.00 2016 4.18 Ki=66uM // 5m1z.pdf (2-mer) +5o0b 1.74 2017 4.18 Kd=66uM // 5o0a.pdf (9FE) +5op8 2.30 2017 4.18 IC50=66uM // 5op8.pdf (A1H) +5vgy 1.39 2017 4.18 Kd=65.5uM // 5txy.pdf (9AA) +5yyz 1.80 2018 4.18 Kd=66.2uM // 5yyz.pdf (13-mer) +6dy7 1.90 2019 4.18 Kd=66.2uM // 6dy7.pdf (HH7) +6euz 1.95 2018 4.18 IC50=65.6uM // 6eut.pdf (C8Q) +6f8g 2.03 2018 4.18 Kd=65.5uM // 6f8f.pdf (12-mer) +6hor 1.80 2019 4.18 IC50=65.5uM // 6hop.pdf (GJK) +1at5 1.80 1998 4.19 Kd=64uM // 1at5.pdf (3-mer) +1hi3 1.80 2001 4.19 Ki=64uM // 1hi3.pdf (A2P) +1k3t 1.95 2002 4.19 IC50=64uM // 1k3t.pdf (BRZ) +2lya NMR 2013 4.19 Kd=65uM // 2lya.pdf (PC8) +2pmc 2.69 2008 4.19 Kd=64.7uM // 2pl9.pdf (15-mer) +2wl4 1.80 2009 4.19 Kd=64uM // 2wkt.pdf (COA) +3ayd 1.90 2011 4.19 Kd=65uM // 3aya.pdf (3-mer) +3b3w 1.75 2007 4.19 Ki=65uM // 3b3s.pdf (LEU) +3cft 1.87 2009 4.19 Kd=64uM // 3cfn.pdf (5NS) +3cr5 1.85 2008 4.19 Kd=64uM // 3cr5.pdf (PNT) +3ds4 1.12 2008 4.19 Kd=64.5uM // 3ds0.pdf (12-mer) +3ee2 1.91 2008 4.19 IC50=65uM // 3ee2.pdf (NZO) +3f3a 2.00 2008 4.19 Ki=64.8uM // 3f3a.pdf (TRP) +3my5 2.10 2010 4.19 IC50=65uM // 3my1.pdf (RFZ) +3nok 1.65 2010 4.19 IC50=64uM // 3nok.pdf (DDQ) +3srb 1.80 2011 4.19 IC50=65uM // 3sra.pdf (28S) +3sv2 1.30 2012 4.19 Ki=64.0uM // 3p17.pdf (P05) +4j8g 1.90 2013 4.19 Kd=64.5uM // 4j73.pdf (11-mer) +4n9a 1.90 2013 4.19 Ki=64uM // 4n94.pdf (2J2) +4nra 1.85 2013 4.19 Kd=65uM // 4nr9.pdf (2LW) +4q83 1.55 2015 4.19 Ki=64uM // 4q7p.pdf (3FH) +4yyi 1.50 2015 4.19 Kd=64uM // 4yy6.pdf (11-mer) +5lt9 3.00 2017 4.19 Kd=64uM // 5lt9.pdf (ARG) +5mih 1.80 2017 4.19 IC50=64uM // 5mih.pdf (7NU) +6b0y 1.43 2018 4.19 Ki>64uM // 6b0v.pdf (8ZG) +6cee 1.55 2018 4.19 IC50=65uM // 6ce6.pdf (EYM) +6v1c 1.55 2019 4.19 Kd=65uM // 6v1c.pdf (4A4) +1c5y 1.65 2000 4.20 Ki=63uM // 1c5y.pdf (ESP) +1c87 2.10 2000 4.20 Ki=63uM // 1c87.pdf (OPA) +1ghw 1.75 2002 4.20 Ki=63uM // 1ghw.pdf (BMZ) +1n3z 1.65 2003 4.20 Ki=63.2uM // 1n3z.pdf (U3P) +2r2b 1.60 2008 4.20 Kd=63uM // 2r1w.pdf (3-mer) +2x4s 2.55 2010 4.20 IC50=63uM // 2x4n.pdf (9-mer) +3b8h 2.50 2008 4.20 Kd=63.7uM // 2zit.pdf (NAD) +3djp 1.60 2009 4.20 Ki=63.2uM // 3djo.pdf (UA3) +3hqh 2.30 2009 4.20 Kd=63.6uM // 3hqh.pdf (15-mer) +3qx5 1.35 2012 4.20 Ki=63.5uM // 3p17.pdf (02P) +3rg2 3.10 2012 4.20 Kd=63uM // 3rg2.pdf (2-mer) +4tww 2.42 2015 4.20 IC50=63uM // 4tww.pdf (3A7) +4wbo 2.81 2014 4.20 IC50=63.10uM // 4wbo.pdf (ANW) +4x1p 1.60 2015 4.20 Kd=62.8uM // 4x0w.pdf (10-mer) +5dp4 2.21 2016 4.20 IC50=62.88uM // 5dp3.pdf (5E8) +5fcz 2.45 2016 4.20 Ki=63uM // 5fcz.pdf (TNX) +5fdd 2.51 2015 4.20 IC50=63.30uM // 4zhz.pdf (4P8) +5mrh 2.50 2017 4.20 IC50=63uM // 5mrh.pdf (Q9Z) +5ofi 2.00 2017 4.20 Kd=62.7uM // 5odu.pdf (9TQ) +5ofu 2.62 2017 4.20 Ki=63.8uM // 5oey.pdf (AMP) +5ot8 2.35 2017 4.20 Kd=63.8uM // 5org.pdf (6DB) +6d5w 2.48 2019 4.20 IC50=63.0uM // 6d5w.pdf (FVV) +1odi 2.40 2003 4.21 Kd=62uM // 1odi.pdf (ADN) +1qk4 1.90 1999 4.21 Kd=61uM // 1qk4.pdf (IMP) +1ulg 2.20 2004 4.21 Kd=62.2uM // 1ulg.pdf (GAL-NGA) +1yon 1.95 2006 4.21 Kd=61uM // 1yon.pdf (A2R) +2j83 2.00 2006 4.21 IC50=61uM // 2j83.pdf (BAT) +2qmj 1.90 2008 4.21 Ki=62uM // 2qmj.pdf (ACR) +3sov 1.27 2011 4.21 IC50=61uM // 3sob.pdf (9-mer) +3uec 2.18 2012 4.21 Kd=61.7uM // 3uec.pdf (4-mer) +3wkb 2.20 2014 4.21 IC50=61uM // 3wk4.pdf (S0I) +4bqs 2.15 2013 4.21 Ki=62uM // 4bqs.pdf (K2Q) +4pda 2.61 2014 4.21 Kd=61uM // 4pb1.pdf (CTN) +4tw6 1.40 2014 4.21 Ki=61uM // 4tw6.pdf (37L) +4u6w 1.83 2015 4.21 Ki=61.3uM // 4u1b.pdf (Q08) +4ucs 1.90 2015 4.21 IC50=61uM // 4ucs.pdf (9MJ) +5jcb 2.30 2017 4.21 Kd=62.04uM // 5jcb.pdf (NV4) +5n20 1.38 2017 4.21 IC50=61uM // 5n1v.pdf (8GN) +5n99 1.50 2017 4.21 Kd=61.3uM // 5n7x.pdf (5-mer) +5t6z 2.00 2017 4.21 Kd=62.1uM // 5t6w.pdf (10-mer) +5ti0 1.42 2017 4.21 Ki=61uM // 5th4.pdf (7CZ) +5wbo 2.25 2017 4.21 Kd=62uM // 5wbm.pdf (A1Y) +6g8p 1.90 2019 4.21 IC50=61.2uM // 6g6x.pdf (11-mer) +6gg3 3.72 2019 4.21 Ki=62uM // 6gg3.pdf (ALA) +6i41 1.90 2019 4.21 Kd=61uM // 6i41.pdf (9-mer) +1aze NMR 1999 4.22 Kd=60uM // 1aze.pdf (10-mer) +1gx0 1.80 2003 4.22 Kd=0.060mM // 1gx0.pdf (UDP) +1joj 3.00 2001 4.22 IC50=0.06mM // 1joj.pdf (7-mer) +1kv5 1.65 2002 4.22 Ki=60uM // 1kv5.pdf (PGA) +1pzi 1.99 2004 4.22 Kd=60uM // 1pzi.pdf (1DM) +1t5f 2.20 2005 4.22 Ki=60uM // 1t5f.pdf (DHH) +1ua4 1.90 2004 4.22 Ki=0.06mM // 1ua4.pdf (AMP) +2imb 2.41 2007 4.22 IC50=60uM // 2ilp.pdf (AHL) +2kzu NMR 2010 4.22 Kd=60uM // 2kzu.pdf (18-mer) +2l65 NMR 2011 4.22 Kd<60uM // 2gkc.pdf (6-mer) +2ltw NMR 2012 4.22 Kd=59.8uM // 2ltv.pdf (14-mer) +2w6o 2.50 2009 4.22 IC50=60.8uM // 2w6m.pdf (OA3) +3f80 1.60 2008 4.22 Kd=60uM // 3f80.pdf (6HN) +3kyq 2.44 2010 4.22 Kd=60uM // 3kyq.pdf (DPV) +4asy 2.30 2012 4.22 IC50>60uM // 4arw.pdf (N5Y) +4gny 1.64 2013 4.22 Kd=60uM // 4gny.pdf (SDS) +4k63 3.10 2013 4.22 Kd=60uM // 4k62.pdf (4-mer) +4mo4 1.67 2014 4.22 Kd=0.06mM // 4mo4.pdf (ACP) +4oak 2.00 2014 4.22 Ki=59.7uM // 4muq.pdf (2-mer) +4own 2.11 2014 4.22 Ki=60uM // 4n5v.pdf (5RG) +4yy6 1.45 2015 4.22 Kd=60uM // 4yy6.pdf (11-mer) +4zh4 3.99 2015 4.22 IC50=60uM // 4zh2.pdf (4OE) +5kh3 1.60 2016 4.22 Kd=60uM // 5b8d.pdf (6U6) +5niy 1.70 2018 4.22 Kd=60uM // 5niy.pdf (GNP) +5tig 2.70 2018 4.22 Ki=60uM // 5tig.pdf (7DH) +6bmr 2.21 2018 4.22 IC50=60uM // 6bmr.pdf (DZV) +6gxa 2.10 2018 4.22 IC50=60uM // 6gx3.pdf (TB8) +1prl NMR 1995 4.23 Kd=59uM // 1prl.pdf (9-mer) +1prm NMR 1995 4.23 Kd=59uM // 1prm.pdf (9-mer) +2jke 1.70 2008 4.23 Ki=59uM // 2jke.pdf (NOJ) +2jkp 1.99 2008 4.23 Ki=59uM // 2jke.pdf (CTS) +2ndf NMR 2016 4.23 Kd=59.5uM // 2ndf.pdf (13-mer) +3nii 2.10 2010 4.23 Kd=58.5uM // 3nih.pdf (4-mer) +3zqe 2.19 2011 4.23 Kd=59.0uM // 3zqe.pdf (DXC) +4bi0 2.84 2013 4.23 IC50=58.6uM // 4bhz.pdf (Z0W) +4qfp 1.90 2015 4.23 Kd=58.6uM // 4qfp.pdf (2-mer) +4x3h 2.40 2015 4.23 Kd=59.4uM // 4x3h.pdf (9-mer) +5ak4 1.79 2015 4.23 IC50=59.2uM // 5ai0.pdf (GVG) +5fnr 1.89 2016 4.23 Kd=59uM // 5fnq.pdf (XMS) +5hna 2.69 2016 4.23 IC50=59uM // 5hn7.pdf (63D) +5kap 2.95 2016 4.23 Ki=58.6uM // 5jsq.pdf (6RH) +5umw 2.27 2018 4.23 Kd=59.5uM // 5umw.pdf (RBF) +6imb 1.55 2019 4.23 IC50=58.5uM // 6im6.pdf (AH9) +6imd 1.50 2019 4.23 IC50=58.5uM // 6im6.pdf (AH3) +6nng 2.40 2019 4.23 Kd=59.4uM // 6nng.pdf (DJ9) +6qqt 1.67 2019 4.23 Kd=59uM // 6qqt.pdf (JCH) +2bes 2.10 2004 4.24 Ki=57uM // 2bes.pdf (RES) +2ksp NMR 2010 4.24 Kd=57uM // 2ksp.pdf (15-mer) +2x52 1.70 2010 4.24 IC50=57uM // 2uwg.pdf (GYT) +3ayc 1.80 2011 4.24 Kd=57uM // 3aya.pdf (5-mer) +3cj3 1.87 2008 4.24 IC50=57uM // 3ciz.pdf (SX4) +3h78 1.70 2009 4.24 Kd=57uM // 3h77.pdf (BE2) +3uwk 1.91 2012 4.24 IC50=58uM // 3uwk.pdf (0DF) +4f8h 2.99 2012 4.24 IC50=58uM // 4f8h.pdf (RKE) +4fpk 2.40 2012 4.24 IC50=57.4uM // 4foq.pdf (IJ1) +5ajc 1.70 2016 4.24 Kd=58uM // 5ajc.pdf (4-mer) +5csp 1.50 2016 4.24 Kd=58uM // 5csp.pdf (54G) +5cu2 1.71 2016 4.24 Kd=58uM // 5ct0.pdf (54G) +5e13 1.34 2015 4.24 Ki=57.8uM // 5e13.pdf (5J9) +5f8y 1.70 2016 4.24 Kd=57uM // 5f8y.pdf (X6X) +5npf 1.38 2017 4.24 IC50=58uM // 5npb.pdf (945) +5o0s 1.16 2017 4.24 IC50=58uM // 5npb.pdf (9FQ) +5oh2 1.90 2018 4.24 Ki=57uM // 5oh2.pdf (BAQ) +5u0w 1.97 2017 4.24 Kd=58uM // 5u0v.pdf (9MG) +5uff 2.14 2017 4.24 Kd=57.1uM // 5ufc.pdf (8B7) +5ut6 1.65 2017 4.24 Kd=57.3uM // 5ut4.pdf (8MY) +6cq5 3.35 2018 4.24 IC50=57uM // 6cq0.pdf (F8S) +6fsd 2.70 2018 4.24 Kd=57uM // 6fsd.pdf (E5H) +6k5t NMR 2019 4.24 Kd=58.2uM // 6k5r.pdf (12-mer) +6s7k 1.55 2019 4.24 IC50=57uM // 6s43.pdf (KYZ) +1juq 2.20 2002 4.25 Kd=56uM // 1juq.pdf (13-mer) +1li3 1.85 2002 4.25 Kd=56uM // 1li3.pdf (3CH) +2mji NMR 2014 4.25 Kd=56.7uM // 2mji.pdf (KTR) +3d27 2.20 2008 4.25 IC50=55.7uM // 3d27.pdf (W29) +3u4h 1.88 2012 4.25 IC50=56uM // 3u4h.pdf (C8R) +4k75 1.50 2014 4.25 Ki=56.2uM // 4joe.pdf (10-mer) +4lpg 2.35 2014 4.25 Kd=55.6uM // 4lpg.pdf (1MV) +5b2d 2.18 2016 4.25 Kd=56uM // 5b2d.pdf (SLT) +5ei3 1.71 2016 4.25 Kd=56.5uM // 5ehc.pdf (5O8) +5j4n 2.59 2016 4.25 Ki=56uM // 5j4n.pdf (AG2) +5km9 1.45 2017 4.25 Kd=55.9uM // 5kly.pdf (ADN) +5om9 1.80 2017 4.25 Ki=56uM // 5om9.pdf (O2S) +5q0i 1.70 2017 4.25 IC50=56.1uM // 5q0i.pdf (0X0) +6bhi 1.40 2017 4.25 Kd=55.6uM // 6bhd.pdf (16-mer) +6d1j 1.15 2019 4.25 Ki=56.2uM // 6d15.pdf (7SX) +6dys 2.30 2019 4.25 Kd=56.4uM // 6dys.pdf (HJ1) +6mdu 1.15 2019 4.25 Ki=56uM // 6efj.pdf (N1G) +1u8t 1.50 2004 4.26 Kd=55uM // 1u8t.pdf (16-mer) +2l12 NMR 2010 4.26 Kd=55uM // 2l11.pdf (15-mer) +2qrk 1.75 2007 4.26 Ki=55uM // 2qrk.pdf (AMP) +3lk1 1.79 2010 4.26 Kd=55.2uM // 3lk0.pdf (JKE&EMC) +3qwc 1.75 2012 4.26 Ki=55.4uM // 3p17.pdf (98P) +3tdh 2.30 2011 4.26 Kd=55uM // 3t4n.pdf (AMP) +3zmv 3.00 2013 4.26 Ki=55uM // 3zms.pdf (6-mer) +4r0a 1.90 2015 4.26 Kd=55uM // 4r07.pdf (URI) +4u69 1.60 2015 4.26 Ki=54.8uM // 4u1b.pdf (Q07) +4w9n 1.84 2014 4.26 IC50=54.7uM // 4w9n.pdf (TCL) +4xtp 1.97 2016 4.26 Kd=55.40uM // 4xtp.pdf (TNR) +5f9b 2.25 2016 4.26 Kd=54.82uM // 5f9b.pdf (5VN) +5uiq 2.64 2017 4.26 IC50=55.056uM // 5uiq.pdf (8BV) +6bod 3.20 2018 4.26 Kd=55uM // 5w5v.pdf (E0P) +6e05 2.50 2018 4.26 IC50=54.4uM // 6czd.pdf (CTP) +6e06 2.50 2018 4.26 IC50=54.4uM // 6czd.pdf (CTP) +6gnm 2.24 2018 4.26 Kd=54.61uM // 6gnm.pdf (27M) +6i7a 2.20 2019 4.26 Kd=55uM // 6i41.pdf (9-mer) +6mxe 2.47 2018 4.26 Kd=55uM // 6mxe.pdf (K5S) +6n9h 1.04 2019 4.26 Kd<55uM // 6n9h.pdf (308) +6naf 1.92 2019 4.26 Kd<55uM // 6n9h.pdf (308) +1g6r 2.80 2000 4.27 Kd=54uM // 1g6r.pdf (8-mer) +1m5w 1.96 2003 4.27 Kd=54uM // 1m5w.pdf (DXP) +1uyg 2.00 2004 4.27 IC50=53.5uM // 1uyg.pdf (PU2) +3ijg 1.70 2010 4.27 Kd=54.0uM // 3ijg.pdf (AVR) +4aoc 2.70 2012 4.27 Kd=53.8uM // 4aoc.pdf (A1Q) +4bhz 2.85 2013 4.27 IC50=53.5uM // 4bhz.pdf (Z0B) +4h36 3.00 2012 4.27 IC50=53.4uM // 4h36.pdf (8-mer) +4qfo 2.30 2015 4.27 Kd=53.4uM // 4qfo.pdf (2-mer) +5mgf 1.90 2017 4.27 Kd=54uM // 5mge.pdf (7MW) +6hh5 1.95 2018 4.27 Ki=54.2uM // 6g1p.pdf (A3R) +6hou 1.80 2019 4.27 IC50=53.4uM // 6hop.pdf (V55) +6k5r NMR 2019 4.27 Kd=53.5uM // 6k5r.pdf (12-mer) +1gx4 1.46 2003 4.28 Kd=53uM // 1gx4.pdf (UDP) +1i5h NMR 2001 4.28 Kd=53uM // 1i5h.pdf (17-mer) +1ml1 2.60 1997 4.28 Ki=52uM // 1ml1.pdf (PGA) +2g96 2.90 2006 4.28 Kd=52.8uM // 2g96.pdf (NMN) +2jo9 NMR 2007 4.28 Kd=52.1uM // 2jo9.pdf (9-mer) +2vzr 1.95 2009 4.28 Kd=52.6uM // 2vzq.pdf (GCU) +2wmr 2.43 2009 4.28 IC50=52uM // 2wmq.pdf (ZYR) +3cr4 2.15 2008 4.28 Kd=53uM // 3cr4.pdf (PNT) +3f5j 1.95 2009 4.28 Ki=0.052mM // 3aht.pdf (CTT) +3gta 1.70 2010 4.28 Ki=53uM // 3gt9.pdf (851) +3i4a 1.90 2009 4.28 Ki=52uM // 3i4a.pdf (LN5) +3jrs 2.05 2009 4.28 Kd=52uM // 3jrq.pdf (A8S) +3tzd 1.81 2012 4.28 Kd=52uM // 3tzd.pdf (19-mer) +4b95 2.80 2012 4.28 IC50=52uM // 4b95.pdf (UCK) +4fak 1.70 2012 4.28 Kd=52uM // 4fak.pdf (SAM) +4nq6 1.80 2014 4.28 Ki=53uM // 4nq6.pdf (3R9) +4ufj 2.20 2015 4.28 Ki=52uM // 4ufh.pdf (IF7) +4wcf 1.93 2015 4.28 Ki=53uM // 4wcf.pdf (3KN) +4y2s 2.30 2015 4.28 IC50=52uM // 4y2j.pdf (49P) +5a6n 1.70 2015 4.28 IC50=52uM // 5a6n.pdf (U7E) +5al1 1.75 2015 4.28 IC50=53uM // 5aku.pdf (GN5) +5f2r 2.15 2016 4.28 Kd=52uM // 5evz.pdf (ACP) +5l4j 1.62 2016 4.28 Kd=52uM // 5jid.pdf (6JD) +6b7d 1.80 2017 4.28 Kd=52uM // 6b7a.pdf (CWG) +6eku 1.75 2017 4.28 IC50=52uM // 6eks.pdf (ZMR) +6ghv 2.10 2019 4.28 Kd=52.0uM // 6ghv.pdf (EZ8) +6hks 2.19 2019 4.28 Kd=53uM // 6hks.pdf (11-mer) +6hv2 1.71 2019 4.28 IC50=52uM // 6hv2.pdf (5-mer) +6mlf 1.75 2019 4.28 Ki=53uM // 6mlf.pdf (JV4) +1e2l 2.40 2000 4.29 Ki=51.5uM // 1e2l.pdf (TMC) +1v2l 1.60 2004 4.29 Ki=51uM // 1v2l.pdf (BEN) +1v2m 1.65 2004 4.29 Ki=51uM // 1v2m.pdf (BEN) +2wuf 1.90 2009 4.29 Kd=51uM // 2wue.pdf (KEM) +3zyh 1.50 2011 4.29 Kd=51.5uM // 3zyh.pdf (G0S) +4i3z 2.05 2012 4.29 Kd=51.3uM // 4i3z.pdf (ADP) +4z7q 2.70 2015 4.29 Kd=50.9uM // 4z7n.pdf (5-mer) +5mgj 2.10 2017 4.29 Kd=51uM // 5mge.pdf (7MX) +5orb 2.10 2017 4.29 IC50>51uM // 5or8.pdf (JR6) +5t8r 2.40 2017 4.29 Kd=51uM // 5t8r.pdf (10-mer) +6qwi 2.85 2019 4.29 Ki=51uM // 6qwi.pdf (JJW) +1a30 2.00 1998 4.30 Ki=50uM // 1a30.pdf (3-mer) +1amk 1.83 1997 4.30 Ki=50uM // 1amk.pdf (PGA) +1det 1.80 1996 4.30 Kd=50uM // 1det.pdf (2GP) +1mfg 1.25 2003 4.30 Kd=50uM // 1mfg.pdf (9-mer) +1ppw 2.21 2004 4.30 IC50=50uM // 1ppw.pdf (EIP) +1qm4 2.66 2000 4.30 Ki=50uM // 1qm4.pdf (AMB) +1rs2 2.31 2004 4.30 IC50=50uM // 1rs2.pdf (209) +1w3k 1.20 2004 4.30 Ki=50uM // 1w3k.pdf (BGC-OXZ) +1xsc NMR 2004 4.30 Kd=0.05mM // 1xsc.pdf (ATP) +2cli 1.70 2007 4.30 Kd=50uM // 2cle.pdf (F9F) +2cll 1.60 2007 4.30 Kd=50uM // 2cle.pdf (F9F) +2csm 2.80 1996 4.30 Ki=0.05mM // 2csm.pdf (TYR) +2exg NMR 2006 4.30 Kd~50uM // 2exg.pdf (STF) +2pix 2.40 2007 4.30 IC50=50uM // 2pio.pdf (FLF) +2q7y 1.95 2008 4.30 Kd=50uM // 2q7y.pdf (IGC) +2xnn 2.50 2011 4.30 IC50>50uM // 2xnm.pdf (430) +2ylp 2.30 2011 4.30 IC50~50uM // 2ylo.pdf (056) +2ylq 2.40 2011 4.30 IC50~50uM // 2ylo.pdf (YLQ) +3ivg 1.95 2009 4.30 Kd=50uM // 3imc.pdf (FG5) +3moe 1.25 2010 4.30 Ki=50uM // 3moe.pdf (SPV) +3mta 2.23 2011 4.30 IC50=50.4uM // 3mqf.pdf (22O) +3n46 2.35 2010 4.30 IC50=50uM // 3n1v.pdf (3N5) +3obu 1.60 2010 4.30 Kd=50uM // 3obq.pdf (9-mer) +3t0b 2.40 2012 4.30 Ki=0.05mM // 3t08.pdf (IPT) +3upk 2.00 2012 4.30 Kd=50uM // 3su9.pdf (UD1) +3zmu 3.20 2013 4.30 Ki=49.6uM // 3zms.pdf (6-mer) +4cqf 2.30 2014 4.30 IC50=50uM // 4cqf.pdf (9Z8) +4eoh 2.10 2012 4.30 Ki=50uM // 4en4.pdf (TEP) +4hwt 2.30 2013 4.30 Ki>50000nM // 4hwo.pdf (1B2) +4ibk 1.85 2014 4.30 Kd=50.4uM // 4ibb.pdf (1DE) +4iu1 1.95 2013 4.30 Ki~50uM // 4iu0.pdf (NNH) +4jc1 1.50 2013 4.30 Kd=50uM // 4jc1.pdf (TDG) +4k7o 1.98 2014 4.30 Kd=50uM // 4k7i.pdf (EKZ) +4kij 2.80 2014 4.30 Ki=50uM // 4ki7.pdf (KIJ) +4o24 2.30 2014 4.30 IC50=50uM // 4o24.pdf (2Q0) +4o43 2.40 2014 4.30 IC50=50uM // 4o24.pdf (2PW) +4o5g 2.30 2014 4.30 IC50=50uM // 4o24.pdf (2PV) +4o61 1.90 2014 4.30 Kd=50uM // 4o61.pdf (CIT) +4u0a 2.05 2014 4.30 Kd=50uM // 4u0a.pdf (15-mer) +4u0b 2.80 2014 4.30 Kd=50uM // 4u0a.pdf (15-mer) +4wyz 1.45 2015 4.30 Kd=50uM // 4wyp.pdf (U3P) +4xhv 1.23 2015 4.30 Kd=50uM // 4xhv.pdf (10-mer) +4zme 1.98 2015 4.30 Kd=50uM // 4zme.pdf (ADN) +5aic 1.89 2015 4.30 IC50=49.6uM // 5ai0.pdf (TGX) +5d6e 1.49 2016 4.30 IC50>50uM // 5cls.pdf (94A) +5dtk 1.60 2016 4.30 Kd=50uM // 5dtk.pdf (5F3) +5dtm 2.20 2016 4.30 Kd~50uM // 5dtm.pdf (5F4) +5e3g 1.65 2016 4.30 Kd>50uM // 5c7n.pdf (5JQ) +5euk 2.50 2016 4.30 Kd>50uM // 5euk.pdf (12-mer) +5ewy 1.40 2016 4.30 Kd=50uM // 5ewk.pdf (5TQ) +5f88 2.48 2016 4.30 Kd>50uM // 5f88.pdf (12-mer) +5hn9 2.12 2016 4.30 IC50=50uM // 5hn7.pdf (04W) +5i2i 2.55 2016 4.30 Kd>50uM // 5i2i.pdf (12-mer) +5ivz 2.48 2016 4.30 Kd>50uM // 5ivz.pdf (12-mer) +5jgi 1.38 2017 4.30 Kd=50uM // 5ijr.pdf (AAG) +5mfr 1.40 2017 4.30 Ki=50000nM // 5mfr.pdf (7MK) +5mys 1.59 2017 4.30 IC50=50uM // 5mxv.pdf (YP6) +5o5f 1.30 2018 4.30 Kd>50uM // 5mwg.pdf (9LT) +5vt1 1.90 2017 4.30 IC50>50uM // 5vt1.pdf (9JS) +5zku 2.32 2018 4.30 Kd=50.5uM // 5zku.pdf (9F3) +5zla 1.70 2018 4.30 Kd=50.1uM // 5zla.pdf (9F3) +6ey7 2.90 2018 4.30 IC50=50uM // 6ey7.pdf (C3W) +6fdt NMR 2018 4.30 Kd=50.5uM // 6fdp.pdf (9-mer) +6fug 2.21 2018 4.30 Kd=50uM // 6fty.pdf (E85) +6fuj 2.25 2018 4.30 Kd=50uM // 6fty.pdf (E8B) +6fv2 2.95 2019 4.30 IC50>50uM // 6fv1.pdf (D03) +6hdn 1.90 2018 4.30 IC50=50.12uM // 6hdn.pdf (FZB) +6n69 2.00 2019 4.30 IC50>50000nM // 6n4e.pdf (KDV) +6nzk 2.80 2019 4.30 Kd=49.7uM // 6nzk.pdf (MJJ) +6q4g 0.98 2019 4.30 Kd=50uM // 6q3b.pdf (HJK) +1ajq 2.05 1997 4.31 Ki=0.049mM // 1ajq.pdf (SPA) +1rgk 1.87 1993 4.31 Kd=49.1uM // 1rgk.pdf (2AM) +2tpi 2.10 1982 4.31 Kd=49uM // 2tpi.pdf (2-mer) +2wkt 2.00 2009 4.31 Kd=49uM // 2wkt.pdf (COA) +2z3z 1.95 2008 4.31 Ki=48.8uM // 2eep.pdf (AIO) +3q5u 2.50 2011 4.31 Kd=48.7uM // 3q5u.pdf (13-mer) +3r8z 1.85 2012 4.31 IC50=49uM // 3qqk.pdf (Z63) +3vb4 2.20 2012 4.31 IC50=49uM // 3vb4.pdf (5-mer) +3vb7 1.95 2012 4.31 IC50=49uM // 3vb4.pdf (5-mer) +3wk8 2.20 2014 4.31 IC50=49uM // 3wk4.pdf (S0E) +4b7z 2.30 2013 4.31 IC50=49uM // 4b7z.pdf (Q4Q) +4kow 1.45 2013 4.31 Kd=49.3uM // 4klv.pdf (CFX) +4mi6 1.90 2014 4.31 Ki=48.68uM // 4mho.pdf (26V) +4ny3 1.80 2014 4.31 Kd=49.5uM // 4ny3.pdf (6-mer) +4u0c 1.77 2014 4.31 Kd=49uM // 4u0a.pdf (17-mer) +4u0d 3.00 2014 4.31 Kd=49uM // 4u0a.pdf (17-mer) +4u68 1.80 2015 4.31 Kd=49.3uM // 4u68.pdf (11-mer) +5khh 1.77 2016 4.31 Kd=49.32uM // 5khg.pdf (6SW) +5mka 1.15 2017 4.31 Kd=49uM // 5m28.pdf (RCD) +5mkj 2.50 2017 4.31 IC50=48.5uM // 5mj5.pdf (4CU) +5ogl 2.70 2017 4.31 Kd=48.5uM // 5ogl.pdf (9UB) +5qb3 2.00 2018 4.31 Kd=49uM // 5qa4.pdf (AVM) +6ajr 1.34 2019 4.31 Kd=48.5uM // 6ajo.pdf (URA) +6f20 2.00 2018 4.31 Kd=49.5uM // 6f1x.pdf (C9E) +6ior 2.50 2019 4.31 Kd=49.5uM // 6iop.pdf (ASN) +1gu3 2.30 2002 4.32 Kd=47.6uM // 1gu3.pdf (5-mer) +2boi 1.10 2006 4.32 IC50=48uM // 2boi.pdf (MFU) +2ha6 2.25 2006 4.32 Kd=48uM // 2h9y.pdf (SCK) +2qtt 1.93 2008 4.32 Ki=48uM // 2qtg.pdf (FMC) +2x4u 2.10 2010 4.32 IC50=48uM // 2x4n.pdf (9-mer) +3c3q 2.10 2008 4.32 Kd=48uM // 3c3o.pdf (18-mer) +3nth 2.80 2010 4.32 Kd=48uM // 3nth.pdf (6-mer) +3tpu 3.10 2011 4.32 Kd=48uM // 3tf7.pdf (9-mer) +4hco 2.75 2012 4.32 IC50=47.38uM // 4h71.pdf (IMW) +4q7p 1.65 2015 4.32 Ki=48uM // 4q7p.pdf (3MH) +4rsk 2.10 1998 4.32 Kd=47.4uM // 4rsk.pdf (U3P) +4u43 2.18 2014 4.32 Kd=48uM // 4u43.pdf (3D8) +4ucc 2.05 2015 4.32 Kd=48uM // 4uc8.pdf (ZKW) +5m28 1.08 2017 4.32 Kd=48uM // 5m28.pdf (MLR) +6i5p 1.81 2019 4.32 Kd=48uM // 6i41.pdf (9-mer) +6jad 1.90 2019 4.32 Kd=48.3uM // 6j9w.pdf (PAL) +1olx 2.25 2003 4.33 Kd=47.1uM // 1olx.pdf (TDP) +2uze 2.40 2007 4.33 IC50=47uM // 2uzb.pdf (C95) +2xo8 2.40 2011 4.33 IC50=47.2uM // 2xo8.pdf (H70) +3aya 2.00 2011 4.33 Kd=47uM // 3aya.pdf (3-mer) +3l7a 1.90 2010 4.33 Ki=46.42uM // 3l79.pdf (DKY) +4cc2 1.55 2013 4.33 Kd=46.5uM // 4cc2.pdf (12-mer) +4cc7 1.97 2013 4.33 Kd=46.5uM // 4cc2.pdf (12-mer) +4ibj 1.54 2014 4.33 Kd=47.0uM // 4ibb.pdf (1D9) +4ijh 1.50 2013 4.33 Kd=47uM // 4ijh.pdf (1EJ) +4zcs 2.45 2016 4.33 Kd=47uM // 4zcp.pdf (CDC) +5ods 3.09 2018 4.33 Kd=47uM // 5ods.pdf (18-mer) +6czb 2.40 2018 4.33 Kd=47uM // 6czb.pdf (UTP) +6exj 1.80 2018 4.33 Kd=47uM // 5ovc.pdf (7-mer) +6g29 1.70 2019 4.33 Kd=47uM // 6g24.pdf (EHK) +6mdd 2.05 2019 4.33 IC50=47uM // 6mdd.pdf (JE7) +1e3v 2.00 2001 4.34 Kd=45.74uM // 1e3v.pdf (DXC) +1jyc 2.75 2002 4.34 Kd=0.046mM // 1jyc.pdf (15-mer) +1z6s 1.50 2005 4.34 Ki=46uM // 1z6s.pdf (AMP) +2ha5 2.15 2006 4.34 Kd=46uM // 2h9y.pdf (AT3) +2iv9 1.90 2007 4.34 Kd=46uM // 2iv9.pdf (12-mer) +3r5m 2.80 2012 4.34 Kd=45.7uM // 3r5m.pdf (MLO) +3uvx 1.91 2012 4.34 Kd=46.1uM // 3mb3.pdf (11-mer) +4lys 1.83 2014 4.34 Kd=46uM // 4lys.pdf (2SJ) +4nxr 1.90 2015 4.34 Kd=46uM // 4nxq.pdf (8-mer) +4yxd 3.00 2016 4.34 IC50=45.9uM // 4yxd.pdf (FTN) +5agi 1.47 2015 4.34 Kd=46uM // 5agi.pdf (ANZ) +5goe 1.80 2017 4.34 Kd=45.7uM // 5goe.pdf (GDP) +5n3v 1.12 2017 4.34 Kd=45.24uM // 5mnr.pdf (8L5) +5yc1 2.51 2017 4.34 Kd=46.1uM // 5yc1.pdf (5-mer) +6ajz 1.30 2019 4.34 Kd=46uM // 6ajv.pdf (LOC) +1ghv 1.85 2002 4.35 Ki=45uM // 1ghv.pdf (120) +1sv3 1.35 2004 4.35 Kd=45uM // 1sv3.pdf (ANN) +1t37 2.60 2004 4.35 Kd=45uM // 1t37.pdf (5-mer) +1yfz 2.20 2005 4.35 Ki=45uM // 1yfz.pdf (IMP) +1zm6 2.60 2005 4.35 Kd=45uM // 1zm6.pdf (5-mer) +2rok NMR 2009 4.35 Kd=45uM // 2rok.pdf (2-mer) +3feg 1.30 2008 4.35 Kd=45uM // 3feg.pdf (HC7) +4a2a 1.80 2012 4.35 Kd=45uM // 4a2a.pdf (16-mer) +4eeh 1.60 2012 4.35 IC50=45uM // 4eeh.pdf (HH6) +4ez3 2.00 2012 4.35 IC50=45uM // 3ti1.pdf (0S0) +4j82 1.46 2013 4.35 Kd=44.2uM // 4j73.pdf (5-mer) +4owv 1.90 2014 4.35 Ki=45uM // 4n5v.pdf (BE2) +5erg 2.20 2016 4.35 Kd=44.33uM // 5eqj.pdf (SAM) +5hjc 2.60 2016 4.35 Kd=45uM // 5hjb.pdf (9-mer) +5ka7 2.06 2017 4.35 Kd=45uM // 5k9w.pdf (OTA) +5l6i 2.76 2017 4.35 IC50=45uM // 5l6h.pdf (B39) +5vt4 3.21 2017 4.35 Ki=45uM // 5vsj.pdf (9KJ) +6cec 1.55 2018 4.35 IC50=45uM // 6ce6.pdf (EY7) +6d1a 1.25 2019 4.35 Ki=44.3uM // 6d15.pdf (TWB) +6i0r 2.10 2019 4.35 IC50=45uM // 6i0k.pdf (QAT) +6r1a 1.54 2019 4.35 Ki=45uM // 6r0q.pdf (JP8) +1dy4 1.90 2000 4.36 Ki=44uM // 1dy4.pdf (SNP) +1n5z 2.70 2002 4.36 Kd=44uM // 1n5z.pdf (14-mer) +1wbw 2.41 2005 4.36 IC50=44uM // 1wbw.pdf (LI4) +1we2 2.30 2005 4.36 Kd=44uM // 1we2.pdf (DHK) +2ez7 2.00 2006 4.36 Kd=43.5uM // 2ez7.pdf (DHI) +2fys 2.50 2006 4.36 Kd=44uM // 2fys.pdf (17-mer) +3c3o 2.15 2008 4.36 Kd=44uM // 3c3o.pdf (13-mer) +3dpc 2.30 2009 4.36 Kd=44uM // 3dpc.pdf (10-mer) +3rsr 2.30 2012 4.36 Kd=44uM // 3rsr.pdf (N5P) +3wpn 2.80 2015 4.36 IC50=44uM // 3wpn.pdf (B4S) +4idz 2.46 2013 4.36 IC50=44uM // 4idz.pdf (OGA) +4nbn 1.75 2013 4.36 Kd=44uM // 4n5d.pdf (2J7) +5alv 1.80 2015 4.36 IC50=43.48uM // 5ai0.pdf (6TZ) +5mf6 1.87 2016 4.36 Kd=44uM // 5mf6.pdf (7M2) +5ti3 1.70 2017 4.36 IC50=44uM // 5ti2.pdf (7CG) +5ujo 1.35 2017 4.36 IC50=44uM // 5ujo.pdf (LSI) +5wbp 2.74 2017 4.36 Kd=44uM // 5wbm.pdf (A2J) +6fer 2.87 2018 4.36 IC50=44.1uM // 6fer.pdf (D6Q) +6gih 1.96 2018 4.36 IC50=44uM // 6gih.pdf (EZN) +6qme 1.81 2019 4.36 IC50=44uM // 6qmc.pdf (J6Q) +1bug 2.70 1999 4.37 IC50=43uM // 1bug.pdf (URS) +1td7 2.50 2004 4.37 Kd=43uM // 1td7.pdf (NFL) +2jdy 1.70 2007 4.37 Kd=42.9uM // 2jdy.pdf (MMA) +2zif 2.40 2008 4.37 Kd=43uM // 2zif.pdf (SAM) +4clz 1.90 2014 4.37 IC50=43uM // 4clk.pdf (4DS) +4dt2 2.70 2012 4.37 Ki=43uM // 4dhl.pdf (0LV) +4gu9 2.40 2013 4.37 Kd=43uM // 4gu6.pdf (4GU) +4o3t 2.99 2014 4.37 Kd=43uM // 4o3t.pdf (11-mer) +5cuu 2.96 2016 4.37 IC50=42.3uM // 5cuu.pdf (4GA) +5d6f 1.55 2016 4.37 IC50=43uM // 5cls.pdf (57R) +5oh7 1.85 2018 4.37 Ki=43uM // 5oh7.pdf (HYN) +5sy3 2.30 2016 4.37 IC50=43uM // 5koq.pdf (74Z) +6qi4 1.78 2019 4.37 Kd=43uM // 6qi4.pdf (FKW) +1bhf 1.80 1998 4.38 Kd=42uM // 1bhf.pdf (5-mer) +1p7m NMR 2003 4.38 Kd=42uM // 1p7m.pdf (ADK) +1qvt 2.89 2004 4.38 Kd=42uM // 1qvt.pdf (PRL) +2wmu 2.60 2009 4.38 IC50=42uM // 2wmq.pdf (ZYU) +2y4a 2.70 2011 4.38 Ki=42uM // 2y4a.pdf (BH6) +3b24 1.70 2011 4.38 Kd=0.042mM // 3b24.pdf (B2J) +3guz 1.67 2010 4.38 Kd=42uM // 3guz.pdf (PAF) +3nfl 1.91 2011 4.38 Kd=42uM // 3nfk.pdf (16-mer) +3sc1 2.70 2011 4.38 IC50=41.4uM // 3sc1.pdf (3S1) +3snb 2.40 2011 4.38 Ki=41.24uM // 3sn8.pdf (6-mer) +3u9q 1.52 2011 4.38 Ki=41.7uM // 3u9q.pdf (DKA) +4ce1 2.01 2014 4.38 Kd=41.8uM // 4ce1.pdf (7FK) +5afj 2.22 2015 4.38 IC50=42uM // 5afh.pdf (42R) +5ut4 2.00 2017 4.38 Kd=42uM // 5ut4.pdf (DQX) +6h75 1.45 2019 4.38 Kd=42uM // 6h75.pdf (SLB) +6hgj 1.83 2019 4.38 Kd=41.6uM // 6hgd.pdf (AS4) +6mla 1.58 2019 4.38 Kd=42uM // 6mku.pdf (ARG) +6o5u 1.40 2019 4.38 Kd=42uM // 6np2.pdf (KAN) +1jh1 2.70 2001 4.39 Ki=41uM // 1jh1.pdf (JST) +1uyc 2.00 2004 4.39 IC50=41uM // 1uyc.pdf (PU7) +2avq 1.30 2006 4.39 Ki=41uM // 2avq.pdf (2NC) +2hjb 1.85 2007 4.39 Kd=40.3uM // 2hj4.pdf (PZM) +3c3r 2.02 2008 4.39 Kd=41uM // 3c3o.pdf (13-mer) +3djo 1.60 2009 4.39 Ki=40.8uM // 3djo.pdf (U2P) +3e62 1.92 2008 4.39 IC50=40.9uM // 3e62.pdf (5B1) +3snc 2.58 2011 4.39 Ki=40.98uM // 3sn8.pdf (6-mer) +3tll 1.37 2012 4.39 Ki=40.83uM // 3gev.pdf (62D) +4b82 2.10 2013 4.39 IC50=41uM // 4b7z.pdf (B3Z) +4bek 2.39 2013 4.39 IC50=41.2uM // 4bek.pdf (XK0) +4mdr 1.85 2014 4.39 Kd=40.6uM // 4mdr.pdf (10-mer) +4p4t 2.30 2014 4.39 Kd=41.0uM // 4p4s.pdf (GDP) +4zt8 1.98 2015 4.39 Kd=41uM // 4zt8.pdf (CYT) +5e8w 1.86 2016 4.39 IC50=41uM // 5e8w.pdf (STU) +5hfj 3.10 2016 4.39 Kd=41uM // 5hfj.pdf (SAM) +5mar 1.89 2017 4.39 IC50=41.2uM // 5mar.pdf (7KE) +5orh 1.75 2018 4.39 Kd=41uM // 5oqu.pdf (A4N) +5ti5 1.83 2017 4.39 IC50=41uM // 5ti2.pdf (7CN) +5zni 2.30 2019 4.39 Kd=40.3uM // 5znc.pdf (YMZ) +6eu6 1.98 2018 4.39 Kd=41uM // 6eu6.pdf (NH4) +6keb 3.20 2019 4.39 IC50=41uM // 6ke5.pdf (D6C) +1btn 2.00 1996 4.40 Kd=40uM // 1btn.pdf (I3P) +1jmq NMR 2001 4.40 Kd=40uM // 1jmq.pdf (10-mer) +1p57 1.75 2004 4.40 Ki=40uM // 1p57.pdf (CR4) +1py1 2.60 2003 4.40 Kd=40uM // 1py1.pdf (7-mer) +2ohs 2.45 2007 4.40 IC50=40uM // 2ohp.pdf (9IP) +2pwd 1.80 2007 4.40 Ki=40uM // 2pwd.pdf (NOJ) +2vio 1.80 2008 4.40 IC50=40uM // 2vin.pdf (L1O) +3ava 1.70 2012 4.40 IC50=39.7uM // 3av9.pdf (8-mer) +3fcf 1.84 2009 4.40 IC50=40uM // 3fcf.pdf (FCF) +3fn0 1.80 2009 4.40 Kd=40uM // 3fn0.pdf (9-mer) +3i5r 1.70 2010 4.40 Kd=40uM // 3i5r.pdf (12-mer) +3itu 1.58 2009 4.40 IC50=40uM // 3itu.pdf (IBM) +3jzg 2.10 2009 4.40 Kd=40uM // 3jpx.pdf (4-mer) +3l6x 2.40 2010 4.40 Kd=40uM // 3l6x.pdf (18-mer) +3np9 2.00 2011 4.40 IC50=39.8uM // 3np7.pdf (Z2T) +3unn 1.70 2012 4.40 Kd=40uM // 3unn.pdf (8-mer) +3va4 1.54 2012 4.40 Kd=40uM // 3va4.pdf (11-mer) +3wgg 2.10 2014 4.40 Kd=39.9uM // 3wgg.pdf (8NA) +3zls 2.50 2013 4.40 IC50=39.4uM // 3zls.pdf (92P) +4abd 1.25 2012 4.40 Kd=40uM // 4ab8.pdf (SW2) +4b80 2.50 2013 4.40 IC50=40uM // 4b7z.pdf (A36) +4dy6 2.20 2012 4.40 Kd=0.04mM // 2i2b.pdf (A22) +4omk 1.75 2015 4.40 Kd=40.10uM // 4omj.pdf (SQL) +4pl0 2.70 2014 4.40 IC50=39.5uM // 4pl0.pdf (ANP) +4pp0 1.57 2014 4.40 Kd=39.9uM // 4pow.pdf (OP1) +4zh3 4.08 2015 4.40 IC50=40uM // 4zh2.pdf (4OD) +5aer 2.19 2015 4.40 Kd=40uM // 5aer.pdf (14-mer) +5ai6 2.30 2015 4.40 IC50=40.19uM // 5ai0.pdf (4XH) +5fsm 1.67 2016 4.40 Kd>40uM // 5fsi.pdf (N91) +5ivf 1.68 2016 4.40 Kd>40uM // 5isl.pdf (6EB) +5l44 1.75 2016 4.40 IC50=40uM // 5l44.pdf (K26) +5mri 2.00 2017 4.40 IC50=40uM // 5mrh.pdf (Q9Y) +5uv2 2.20 2017 4.40 Ki=39.5uM // 5uv1.pdf (LA6) +6cha 1.80 1987 4.40 Ki=40uM // 6cha.pdf (PBA) +6hot 1.50 2019 4.40 IC50=40.1uM // 6hop.pdf (CIY) +6i0p 1.90 2019 4.40 IC50=40uM // 6i0k.pdf (QAS) +6r0s 1.55 2019 4.40 Ki>40uM // 6r0q.pdf (JOH) +6r0u 1.70 2019 4.40 Ki>40uM // 6r0q.pdf (JO5) +6r12 1.74 2019 4.40 Ki>40uM // 6r0q.pdf (JOT) +6r1x 1.80 2019 4.40 Ki>40uM // 6r0q.pdf (JPQ) +6rsa NMR 1986 4.40 Ki=40uM // 6rsa.pdf (UVC) +7kme 2.10 1999 4.40 Ki=40uM // 7kme.pdf (7-mer) +1i8j 1.90 2001 4.41 IC50=39uM // 1i8j.pdf (DSB) +1l6s 1.70 2002 4.41 IC50=39uM // 1l6s.pdf (DSB) +1no6 2.40 2003 4.41 Ki=39uM // 1no6.pdf (794) +1olu 1.90 2003 4.41 Kd=39.3uM // 1olu.pdf (TDP) +2csn 2.50 1996 4.41 Ki=39uM // 2csn.pdf (CKI) +2ypp 2.30 2013 4.41 Kd=39uM // 2ypo.pdf (TYR) +3iqi 1.70 2009 4.41 Kd=38.7uM // 3iqg.pdf (5-mer) +3rqf 2.70 2011 4.41 Kd=39uM // 3rqe.pdf (13-mer) +3rsx 2.48 2011 4.41 Kd=38.8uM // 3rsv.pdf (RSV) +3uxd 1.80 2012 4.41 Ki=39.3uM // 3uxd.pdf (0CU) +3vb6 2.50 2012 4.41 IC50=39uM // 3vb4.pdf (7-mer) +3zqt 2.29 2011 4.41 IC50=38.8uM // 2ylo.pdf (30Z) +4exs 2.40 2012 4.41 Ki=39.0uM // 4exs.pdf (X8Z) +4fpf 2.23 2012 4.41 IC50=38.9uM // 4foq.pdf (JKK) +4ou3 1.95 2014 4.41 Ki=38.7uM // 4ou3.pdf (6-mer) +4qn9 2.65 2015 4.41 Kd=38.5uM // 4qn9.pdf (DXC) +4usi 1.45 2014 4.41 Kd=38.9uM // 4usi.pdf (AKG) +5bot 1.85 2015 4.41 IC50=39uM // 5bot.pdf (4UM) +5dtr 2.34 2016 4.41 IC50=39uM // 5dtm.pdf (5F7) +5e74 1.78 2015 4.41 Kd=39uM // 5e73.pdf (5KH) +5ka9 2.07 2017 4.41 Kd=39uM // 5k9w.pdf (OTA) +5km2 1.25 2017 4.41 Kd=39.1uM // 5kly.pdf (C5P) +5oh1 1.70 2018 4.41 Ki=39uM // 5oh1.pdf (9UQ) +6qtx 1.95 2019 4.41 Kd=39uM // 6qto.pdf (10-mer) +1h00 1.60 2003 4.42 IC50=38uM // 1h00.pdf (FCP/FAP) +1rsi 2.20 2004 4.42 IC50=38uM // 1rsi.pdf (977) +1tjp 1.50 2005 4.42 Kd=38uM // 1tjp.pdf (HPF) +2poq 2.59 2007 4.42 IC50=38uM // 2poq.pdf (ISD) +2vr0 2.80 2008 4.42 Ki=38uM // 2vr0.pdf (HQO) +2wfg 2.20 2009 4.42 IC50=38uM // 2wfg.pdf (ZZB) +3dri 1.80 2009 4.42 Kd=37.7uM // 3drf.pdf (6-mer) +3igb 2.24 2009 4.42 IC50=38uM // 3igb.pdf (454) +3p23 2.70 2011 4.42 IC50=38uM // 3p23.pdf (ADP) +3qvv 2.35 2011 4.42 Ki=38uM // 3qvu.pdf (3QV) +3rtm 2.76 2011 4.42 Kd=38.4uM // 3rsv.pdf (RTM) +4cc5 1.88 2014 4.42 Kd=38uM // 4cc5.pdf (L5V) +4ek9 2.50 2012 4.42 Ki=38000nM // 4ek9.pdf (EP4) +4nrb 2.08 2013 4.42 IC50=38uM // 4nr9.pdf (2LX) +4q7s 1.80 2015 4.42 Ki=38uM // 4q7p.pdf (2YU) +5eps 1.47 2016 4.42 Kd=38uM // 5c7n.pdf (5QX) +5h9q 1.93 2016 4.42 Kd=38.0uM // 4y24.pdf (TD2) +5jcj 1.76 2016 4.42 IC50=38uM // 5jcj.pdf (6JM) +5mk9 0.92 2017 4.42 Kd=38uM // 5m28.pdf (BCD) +5sz9 2.85 2016 4.42 IC50=38uM // 5koq.pdf (74Y) +5xp7 2.01 2017 4.42 Ki=0.038mM // 5xp5.pdf (8C6) +6cd9 1.55 2018 4.42 Kd=38.3uM // 6cct.pdf (4-mer) +6h8s 1.77 2018 4.42 Kd=37.7uM // 6h8r.pdf (FSZ) +6jax 1.70 2019 4.42 Ki=38.43uM // 6jav.pdf (8-mer) +6o3y 2.80 2019 4.42 Kd=38.4uM // 6o3w.pdf (13-mer) +1rgl 2.00 1993 4.43 Kd=37uM // 1rgl.pdf (2GP) +1rst 1.70 1997 4.43 Kd=37uM // 1rst.pdf (9-mer) +2a3c 2.07 2005 4.43 Ki=37uM // 2a3c.pdf (PNX) +2f6v 1.70 2005 4.43 IC50=37uM // 2f6v.pdf (SK2) +2ha0 2.20 2006 4.43 Kd=37uM // 2h9y.pdf (NWA) +2pu2 1.86 2008 4.43 Ki=37uM // 2pu2.pdf (DK2) +2we3 2.00 2009 4.43 Kd=37uM // 2we0.pdf (DUT) +2wyf 2.40 2010 4.43 Kd=37uM // 2wyf.pdf (GLA-MBG) +3art 2.23 2011 4.43 Kd=37uM // 3arp.pdf (DEQ) +3b82 2.35 2008 4.43 Kd=37uM // 2zit.pdf (NAD) +3kqr 1.50 2010 4.43 Kd=36.8uM // 3kqr.pdf (OPE) +3m3e 2.10 2010 4.43 Kd=37.45uM // 3afk.pdf (3-mer) +3pxf 1.80 2011 4.43 Kd=37uM // 3pxf.pdf (2AN) +3pxq 1.90 2011 4.43 Kd=37uM // 3pxf.pdf (2AN) +3tvw 2.80 2011 4.43 Kd=37.0uM // 3tv5.pdf (07H) +3vbt 2.23 2012 4.43 IC50=37uM // 3vbq.pdf (0F9) +4axd 2.05 2012 4.43 Kd=37uM // 4axd.pdf (ANP) +4bdd 2.67 2013 4.43 IC50=36.9uM // 4bda.pdf (Z0O) +4dsy 2.30 2012 4.43 Ki=37uM // 4dhl.pdf (0LO) +4ibf 2.29 2014 4.43 Kd=36.8uM // 4ibb.pdf (1D5) +4joo 1.80 2013 4.43 IC50=36.83uM // 4joo.pdf (1M4) +4jpy 2.13 2013 4.43 Kd=37uM // 3tcy.pdf (PHE) +4kcx 2.00 2013 4.43 Kd=37uM // 4kcx.pdf (1QK) +4mnq 2.74 2013 4.43 Kd=37uM // 4mnq.pdf (9-mer) +4qf9 2.28 2015 4.43 Ki=37.1uM // 4qf9.pdf (35K) +4xhl 3.01 2016 4.43 IC50=37uM // 4xh0.pdf (CKI) +4ykj 1.40 2015 4.43 Ki=37uM // 4ykj.pdf (ALA) +4zw5 1.80 2016 4.43 Ki=37uM // 4zw3.pdf (4SA) +5f2p 1.80 2016 4.43 Kd=37.5uM // 5eu1.pdf (5TY) +5g4o 1.48 2016 4.43 Kd=37uM // 5g4m.pdf (O80) +5h5f 1.70 2017 4.43 Kd=37.2uM // 5h5d.pdf (SAM) +5kad 1.90 2017 4.43 Kd=37uM // 5k9w.pdf (OTA) +5knt 2.55 2017 4.43 Ki=37uM // 5knt.pdf (6WB) +5tus 2.66 2017 4.43 Kd=37.4uM // 5tus.pdf (7LL) +5w1v 3.31 2017 4.43 Kd=37.4uM // 5w1v.pdf (9-mer) +6u80 1.55 2019 4.43 Kd=37uM // 6u5m.pdf (Q1J) +1k2v 1.97 2002 4.44 Kd=36uM // 1k2v.pdf (DEF) +2amt 2.30 2006 4.44 Kd=36uM // 2amt.pdf (1AA) +2aoh 1.42 2006 4.44 Kd=36.3uM // 2aof.pdf (10-mer) +2q9y 2.85 2008 4.44 Ki=36uM // 2q9y.pdf (BTM) +3ex3 1.45 2009 4.44 IC50=36uM // 3ewu.pdf (U5P) +3hfj 2.02 2009 4.44 IC50=36uM // 3hfj.pdf (DZ9) +3iiw 1.80 2009 4.44 Kd=36.4uM // 3iiw.pdf (11-mer) +3k27 1.76 2009 4.44 Kd=36uM // 3jpx.pdf (9-mer) +3okc 2.40 2010 4.44 Kd=36.5uM // 3oka.pdf (GDP) +3pd3 1.86 2010 4.44 Kd=36.2uM // 3pd2.pdf (A3T) +3u81 1.13 2012 4.44 Ki=36uM // 3r6t.pdf (SAH) +3wb4 2.25 2013 4.44 Kd=36.6uM // 3wb4.pdf (0B3) +4d1b 3.80 2014 4.44 Kd=36uM // 4d1a.pdf (5FH) +4dhp 1.75 2013 4.44 IC50=36uM // 3t0l.pdf (Y07) +4hcz 1.85 2012 4.44 Kd=36uM // 4hcz.pdf (10-mer) +4jfd 2.46 2013 4.44 Kd=36uM // 4jfd.pdf (10-mer) +4k3o 2.00 2013 4.44 Kd=36.7uM // 4k3k.pdf (6-mer) +4pd6 2.08 2014 4.44 Kd=36uM // 4pb1.pdf (URI) +4rrr 1.86 2015 4.44 Kd=36.2uM // 4rr6.pdf (A3T) +4x2l 2.55 2015 4.44 IC50=36uM // 4wy1.pdf (3WP) +4zsr 1.65 2015 4.44 IC50=36.1uM // 4zsm.pdf (4RY) +5azf 1.60 2015 4.44 Kd=36.1uM // 5azf.pdf (4-mer) +5d6j 2.25 2016 4.44 Kd=36uM // 5d6j.pdf (ATP) +5hed 1.70 2016 4.44 Kd=36uM // 5heb.pdf (9-mer) +5mrd 1.41 2017 4.44 IC50=36.4uM // 5mrd.pdf (S26) +6c3l 1.46 2019 4.44 Kd=36uM // 6c3l.pdf (EGP) +6np4 1.15 2019 4.44 Kd=36uM // 6np2.pdf (TOY) +6ppy 2.00 2019 4.44 Ki=36uM // 6ppw.pdf (OVY) +1zhk 1.60 2005 4.45 Kd=35.2uM // 1zhk.pdf (13-mer) +2wbg 1.85 2009 4.45 Ki=35.2uM // 2wbg.pdf (LGS) +3atp 2.50 2011 4.45 Kd=35.6uM // 3atp.pdf (SER) +4g2r 2.28 2014 4.45 Kd=35.8uM // 4g2r.pdf (H1L) +4h71 1.93 2012 4.45 IC50=35.57uM // 4h71.pdf (PXE) +5gow NMR 2016 4.45 Kd=35.3uM // 5gow.pdf (19-mer) +6ccu 1.75 2018 4.45 Kd=35.2uM // 6cct.pdf (4-mer) +6g8k 1.25 2019 4.45 IC50=35.4uM // 6g6x.pdf (11-mer) +6q3q 2.00 2018 4.45 Kd=35.2uM // 6hpg.pdf (8-mer) +1qvu 2.96 2004 4.46 Kd=35uM // 1qvu.pdf (PRL) +1v1k 2.31 2004 4.46 IC50=35uM // 1v1k.pdf (3FP) +1w84 2.20 2005 4.46 IC50=35uM // 1w84.pdf (L12) +1wvc 2.50 2005 4.46 Ki=35uM // 1wvc.pdf (CTP) +2h9m 1.90 2006 4.46 Kd=35uM // 2h9m.pdf (11-mer) +2j4q 2.60 2007 4.46 Kd=35uM // 2j4h.pdf (TTP) +2lyb NMR 2013 4.46 Kd=35uM // 2lya.pdf (8SP) +2pt9 2.20 2008 4.46 IC50=35uM // 2i7c.pdf (S4M) +2v85 2.00 2007 4.46 Kd=34.6uM // 2v85.pdf (12-mer) +2v86 2.05 2007 4.46 Kd=34.6uM // 2v83.pdf (9-mer) +2w2u 2.20 2009 4.46 Kd=35uM // 2w2u.pdf (14-mer) +2zit 3.00 2008 4.46 Kd=35uM // 2zit.pdf (NAD) +3bmn 1.98 2008 4.46 Ki=35uM // 3bmc.pdf (AX3) +3jq8 1.95 2009 4.46 Ki=35uM // 3bmc.pdf (DX3) +3jqa 1.90 2009 4.46 Ki=35uM // 3bmc.pdf (DX4) +3jqf 1.60 2009 4.46 Ki=35uM // 3bmc.pdf (AX2) +3pqz 2.41 2011 4.46 Kd=35uM // 3pqz.pdf (11-mer) +3sgv 1.61 2012 4.46 IC50=35uM // 3sgt.pdf (2BJ) +3tsz 2.50 2011 4.46 Kd=35uM // 3tsz.pdf (12-mer) +4gki 1.88 2012 4.46 Ki=34.4uM // 4ej7.pdf (0JN) +4i8n 2.50 2012 4.46 Ki=35uM // 4i8n.pdf (1CG) +4urn 2.30 2014 4.46 IC50=35uM // 4url.pdf (NOV) +5akg 2.51 2015 4.46 IC50=34.81uM // 5ai0.pdf (6N6) +5c3p 2.10 2015 4.46 Kd=34.4uM // 5c3p.pdf (AKG) +5dpx 1.85 2017 4.46 Ki=35uM // 5dpx.pdf (L3B) +5jox 1.80 2016 4.46 Kd=35uM // 5jov.pdf (EDG) +6cq0 3.19 2018 4.46 IC50=35uM // 6cq0.pdf (F8M) +6fui 1.38 2018 4.46 Kd=35uM // 6fty.pdf (E7W) +6ufo 2.68 2019 4.46 IC50=35.0uM // 6ufn.pdf (Q6P) +2bj4 2.00 2005 4.47 Kd=34uM // 2bj4.pdf (11-mer) +2f70 2.12 2005 4.47 IC50=33.5uM // 2f70.pdf (UN6) +2r2w 2.01 2007 4.47 Ki=34uM // 2r2w.pdf (4PG) +2v83 2.40 2007 4.47 Kd=33.8uM // 2v83.pdf (9-mer) +3hec 2.50 2009 4.47 Kd=34.0uM // 3hec.pdf (STI) +3hl5 1.80 2009 4.47 Ki=34uM // 3hl5.pdf (9JZ) +3skk 1.70 2011 4.47 Kd=34uM // 3gmz.pdf (4U7) +4cix 2.90 2014 4.47 Ki=34.0uM // 4civ.pdf (W4N) +4cu8 2.50 2014 4.47 Ki=33.9uM // 4cu7.pdf (DGJ) +4lh7 1.90 2013 4.47 IC50=34uM // 4lh6.pdf (1X8) +4mra 2.34 2014 4.47 IC50=33.5uM // 4mra.pdf (QUE) +4odq 2.00 2015 4.47 Kd=34.25uM // 4odk.pdf (16-mer) +4owo 1.99 2014 4.47 Ki=34uM // 4n5v.pdf (6F0) +4ym4 3.12 2015 4.47 Kd=33.6uM // 4ym4.pdf (12-mer) +5afn 2.22 2015 4.47 IC50=34uM // 5afh.pdf (OJD) +5dtj 2.71 2015 4.47 Kd=34uM // 5dtj.pdf (5G8) +5eay 1.55 2015 4.47 Kd=34uM // 5ean.pdf (13-mer) +5el2 1.75 2016 4.47 Kd=0.034mM // 5el2.pdf (KBR) +5ifu 2.45 2016 4.47 IC50=34uM // 4q15.pdf (GBM) +6d1d 1.40 2019 4.47 Ki=33.8uM // 6d15.pdf (GTV) +6d1g 1.15 2019 4.47 Ki=34.2uM // 6d15.pdf (YKG) +6f05 2.20 2018 4.47 Ki=34uM // 6ezy.pdf (GTS) +6gcl 1.95 2019 4.47 IC50=34.2uM // 6gcl.pdf (EUE) +1jaq 2.40 1996 4.48 Ki=33uM // 1jaq.pdf (01S) +1qan 2.40 2000 4.48 Ki=33uM // 1qan.pdf (SAH) +1r5v 2.50 2004 4.48 Kd=33uM // 1r5v.pdf (13-mer) +1zkk 1.45 2005 4.48 Kd=33uM // 1zkk.pdf (10-mer) +2jq9 NMR 2007 4.48 Kd=33.4uM // 2jq9.pdf (17-mer) +2ogy 2.30 2007 4.48 Kd=33.2uM // 2e7f.pdf (C2F) +2wwj 2.60 2010 4.48 IC50=33uM // 2wwj.pdf (Y28) +2xln 2.40 2011 4.48 IC50=33uM // 2xln.pdf (EWA) +3bsc 2.65 2008 4.48 IC50=33uM // 3br9.pdf (2PD) +3p17 1.43 2011 4.48 Ki=33.4uM // 3p17.pdf (99P) +3pd4 2.40 2010 4.48 Kd=33.2uM // 3pd2.pdf (A3G) +3s0o 2.00 2012 4.48 IC50=33uM // 3qqk.pdf (50Z) +3t01 1.60 2011 4.48 Ki=33uM // 3t01.pdf (PPF) +3udm 1.94 2012 4.48 IC50=33uM // 3udh.pdf (09A) +3vd7 2.87 2012 4.48 Ki=0.033mM // 3vd4.pdf (GTZ) +4bvb 2.00 2013 4.48 Ki=33.4uM // 4bv2.pdf (OCZ) +4dhl 2.30 2012 4.48 Ki=33uM // 4dhl.pdf (0K7) +4eke 2.60 2012 4.48 Ki=33.4uM // 4ej2.pdf (D1I) +4oks 2.25 2014 4.48 Kd=33uM // 4ojq.pdf (2T9) +4rxc 2.31 2015 4.48 IC50~33uM // 4rxa.pdf (HRX) +5a7y 2.50 2016 4.48 Kd=33uM // 5a7y.pdf (SAH) +5f0h 1.99 2016 4.48 IC50=33uM // 5eyr.pdf (5TC) +5ka1 1.84 2017 4.48 Kd=33uM // 5k9w.pdf (OTA) +5lca 1.93 2017 4.48 IC50=32.8uM // 5lca.pdf (B06) +5o1e 1.30 2018 4.48 Kd=33uM // 5o1a.pdf (9GT) +5ovv 1.40 2018 4.48 Kd=33uM // 5ovc.pdf (7-mer) +5swg 3.11 2017 4.48 IC50=33uM // 5sw8.pdf (CAQ) +5tya 1.50 2017 4.48 Kd=32.9uM // 5txy.pdf (7QS) +5wxf 1.46 2018 4.48 Ki=33uM // 5wxf.pdf (12-mer) +5yto 1.90 2018 4.48 Kd=33uM // 5yto.pdf (946) +6c5f 1.40 2018 4.48 Ki=33uM // 6c5f.pdf (7L9) +6d15 1.30 2019 4.48 Ki=32.9uM // 6d15.pdf (TWB) +6gh9 2.09 2018 4.48 IC50=33uM // 6gh9.pdf (MIX) +6gqm 2.00 2018 4.48 IC50>33.3uM // 6gqj.pdf (F8H) +6hoy 1.70 2018 4.48 Kd=33uM // 6hoy.pdf (TSN) +6qrf 1.86 2019 4.48 Kd=33uM // 6qrf.pdf (JF5) +6r8p 1.45 2019 4.48 IC50=33uM // 6r8p.pdf (JVB) +1hi4 1.80 2001 4.49 Ki=32uM // 1hi4.pdf (A3P) +1j14 2.40 2002 4.49 Ki=32.2uM // 1j14.pdf (BEN) +1o7o 1.97 2003 4.49 Kd=0.032mM // 1o7o.pdf (UDP) +2prj 2.30 1998 4.49 Ki=32uM // 2prj.pdf (NBG) +3f9y 1.50 2008 4.49 Kd=32uM // 3f9w.pdf (10-mer) +3h26 2.50 2009 4.49 IC50=32.4uM // 3h21.pdf (B56) +3hl8 1.55 2010 4.49 Ki=32uM // 3hl8.pdf (BBP) +3kmy 1.90 2010 4.49 Kd=32uM // 3kmx.pdf (D8Y) +3l2y 2.70 2010 4.49 Kd=32.07uM // 3kqr.pdf (OPE) +3udk 2.51 2012 4.49 IC50=32uM // 3udh.pdf (095) +4ccd 1.97 2013 4.49 Ki=32uM // 4ccc.pdf (2DG) +4cwf 2.00 2014 4.49 Ki=32.4uM // 4cwf.pdf (H05) +4dhq 1.75 2013 4.49 IC50=32uM // 3t0l.pdf (Y06) +4el0 2.40 2012 4.49 Ki=32.4uM // 4ej2.pdf (D1K) +4nmq 1.40 2014 4.49 Kd=32.3uM // 4nmo.pdf (10-mer) +5isz 2.06 2017 4.49 Kd=32uM // 5isz.pdf (9-mer) +5t19 2.10 2017 4.49 Ki=32uM // 5t19.pdf (73U) +5wii 2.79 2017 4.49 Kd=32uM // 5wic.pdf (AO4) +6b7a 1.99 2017 4.49 Kd=32uM // 6b7a.pdf (CWM) +6dyo 2.84 2019 4.49 Kd=32uM // 6dyo.pdf (LDP) +6g86 1.74 2018 4.49 Kd=32.2uM // 6g84.pdf (16-mer) +6mt5 1.55 2019 4.49 Kd=32.3uM // 6mt3.pdf (9-mer) +1d6n 2.70 1999 4.50 Ki=31.5uM // 1d6n.pdf (PPO) +2eg8 2.20 2007 4.50 Ki=31.8uM // 2eg7.pdf (FOT) +3n7h 1.60 2011 4.50 Kd=31.3uM // 3n7h.pdf (DE3) +3ro0 1.50 2011 4.50 IC50=31.89uM // 3ro0.pdf (TPT) +3sw8 1.70 2011 4.50 Ki=31.72uM // 3str.pdf (5LI) +4dcx 2.00 2012 4.50 Kd=31.4uM // 4dcx.pdf (L2D) +4j81 1.75 2013 4.50 Kd=31.9uM // 4j73.pdf (5-mer) +5lj1 1.90 2016 4.50 IC50>31.6uM // 5lj0.pdf (6XX) +5ovx 2.10 2017 4.50 Kd=31.4uM // 5ovr.pdf (AY5) +5yl2 2.09 2018 4.50 Kd=31.69uM // 5xiw.pdf (8WU) +6j7l 1.85 2019 4.50 Kd=31.4uM // 6j7k.pdf (TYD) +6jag 1.85 2019 4.50 Kd=31.5uM // 6j9w.pdf (TRE) +1gi7 1.79 2002 4.51 Ki=31uM // 1gi7.pdf (120) +1zkn 2.10 2005 4.51 IC50=31uM // 1zkn.pdf (IBM) +2r1y 1.60 2008 4.51 Kd=31uM // 2r1w.pdf (2-mer) +2xct 3.35 2010 4.51 IC50=31uM // 2xcr.pdf (CPF) +2yog 1.50 2013 4.51 Ki=31uM // 2yof.pdf (74X) +2zlf 2.59 2008 4.51 IC50=31uM // 2zlf.pdf (7-mer) +3aas 1.75 2010 4.51 Ki=31uM // 3aas.pdf (GUS) +3puj 3.31 2011 4.51 Kd=31uM // 3puj.pdf (10-mer) +3uug 1.75 2012 4.51 Kd=0.031mM // 3uug.pdf (BDP) +4abb 1.25 2012 4.51 Kd=31uM // 4ab8.pdf (K9S) +4d2w 1.92 2014 4.51 IC50=31uM // 4d2p.pdf (NF5) +4g90 1.90 2012 4.51 Ki=30.8uM // 4g8v.pdf (0G0) +4jfe 2.70 2013 4.51 Kd=31uM // 4jfd.pdf (10-mer) +4jxv 1.76 2014 4.51 Ki=31uM // 4jxs.pdf (1MU) +4ok5 2.15 2014 4.51 IC50=31uM // 4ojq.pdf (2T2) +4z2o 1.17 2015 4.51 Kd=31uM // 4z28.pdf (12-mer) +5aqg 2.24 2016 4.51 Kd=31uM // 5aqf.pdf (ZJB) +5auv 1.50 2015 4.51 IC50=31uM // 5aut.pdf (AGI) +5k6a 1.70 2017 4.51 IC50=31uM // 5k6a.pdf (6QT) +5l8n 2.12 2016 4.51 Kd=31uM // 5l8n.pdf (6RQ) +6bau 3.80 2018 4.51 Kd=31uM // 6bat.pdf (CYS) +6nu1 2.25 2019 4.51 Kd=31.2uM // 6nu1.pdf (CYS) +6qlq 1.08 2019 4.51 Kd=31uM // 6qln.pdf (J4E) +1a85 2.00 1999 4.52 IC50=30uM // 1a85.pdf (0DY) +1ctt 2.20 1995 4.52 Ki=30uM // 1ctt.pdf (DHZ) +1gu1 1.80 2002 4.52 Ki=30uM // 1gu1.pdf (FA1) +1mrn 2.45 2003 4.52 Ki=30uM // 1mrn.pdf (T5A) +1uyf 2.00 2004 4.52 IC50=30uM // 1uyf.pdf (PU1) +1xz8 2.80 2005 4.52 Kd=30uM // 1xz8.pdf (U5P) +1z4n 1.97 2005 4.52 Ki=30uM // 1z4n.pdf (GL1) +1z4o 1.90 2005 4.52 Ki=30uM // 1z4o.pdf (GL1) +2a4m 2.30 2005 4.52 Kd=30uM // 2a4m.pdf (TRP) +2bua 2.56 2006 4.52 IC50=30uM // 2bua.pdf (007) +2gfk 1.90 2007 4.52 IC50=30uM // 2fu7.pdf (VII) +2h1h 2.40 2007 4.52 IC50=30uM // 2h1f.pdf (AFH) +2lyw NMR 2012 4.52 Kd=30.0uM // 2lyw.pdf (13-mer) +2opy 2.80 2007 4.52 Kd=30uM // 2opy.pdf (CO9) +2puy 1.43 2007 4.52 Kd=30uM // 2puy.pdf (10-mer) +2ra6 1.50 2007 4.52 Kd=30uM // 2ra6.pdf (ETY) +2vl8 2.31 2008 4.52 IC50=30uM // 2vl8.pdf (UDP) +2vur 2.20 2009 4.52 IC50=30uM // 2vur.pdf (YX1) +2wl5 1.80 2009 4.52 Kd=30uM // 2wkt.pdf (COA) +2wm0 1.90 2010 4.52 Ki=30uM // 2wk2.pdf (3-mer) +2xf0 2.40 2010 4.52 IC50=30uM // 2xey.pdf (4UB) +3bzf 2.50 2008 4.52 Kd=30uM // 3bze.pdf (9-mer) +3ccb 2.49 2008 4.52 IC50=30uM // 3ccb.pdf (B2Y) +3dga 2.70 2009 4.52 IC50=29.9uM // 3dg8.pdf (RJ1) +3fdt 2.00 2009 4.52 Kd=30uM // 2l11.pdf (15-mer) +3g4f 2.65 2009 4.52 IC50=30uM // 3g4f.pdf (FPF) +3gy7 1.55 2010 4.52 Kd=30uM // 3gy2.pdf (BEN) +3ksl 2.05 2009 4.52 IC50=30uM // 3ksl.pdf (SZH) +3lau 2.10 2010 4.52 IC50=30uM // 3lau.pdf (OFI) +3q7j 2.91 2011 4.52 IC50=30uM // 3q7j.pdf (FBO) +3r0w 1.70 2012 4.52 IC50=30.0uM // 3r0w.pdf (RSY) +3r6u 1.61 2011 4.52 Kd=30.5uM // 3r6u.pdf (CHT) +3t0l 1.60 2012 4.52 IC50=30uM // 3t0l.pdf (1CT) +3w5t 2.29 2013 4.52 IC50=30uM // 3w5p.pdf (LHP) +4dcy 2.00 2012 4.52 Kd=30.2uM // 4dcx.pdf (L2M) +4gzw 2.45 2012 4.52 Kd=30.0uM // 4gzp.pdf (3-mer) +4igq 2.35 2013 4.52 Kd=30.1uM // 4igo.pdf (3-mer) +4p0a 2.30 2014 4.52 Kd=30.3uM // 4p0a.pdf (10-mer) +4pku 2.40 2014 4.52 IC50=30.0uM // 4pkr.pdf (30P) +4pml 1.87 2014 4.52 IC50>30uM // 4pml.pdf (3AB) +4pnn 1.65 2014 4.52 IC50>30uM // 4pml.pdf (JPZ) +4pns 1.65 2014 4.52 IC50>30uM // 4pml.pdf (32Y) +4pyn 1.20 2014 4.52 IC50~30uM // 4p7k.pdf (SAH) +4pyo 2.10 2014 4.52 IC50~30uM // 4p7k.pdf (SAH) +4trc 2.40 2014 4.52 Kd=30uM // 4trc.pdf (ADE) +5awt 2.70 2016 4.52 Kd=30.2uM // 5awt.pdf (11-mer) +5jhd 2.46 2017 4.52 Kd=30uM // 5isz.pdf (9-mer) +5myn 1.56 2017 4.52 IC50=30uM // 5mxv.pdf (ZUF) +5o1a 1.44 2018 4.52 Kd=30uM // 5o1a.pdf (9H5) +5o1f 1.38 2018 4.52 Kd=30uM // 5o1a.pdf (9GQ) +5th2 1.84 2016 4.52 Kd=30uM // 5th2.pdf (12-mer) +5vh0 2.06 2018 4.52 Kd=30uM // 5vh0.pdf (8P0) +5w88 NMR 2017 4.52 Kd=30uM // 5w88.pdf (9XG) +5wcl NMR 2017 4.52 Kd=30uM // 5w88.pdf (9XG) +5y20 2.41 2018 4.52 Kd=30.4uM // 5y20.pdf (7-mer) +6ami 1.97 2018 4.52 Kd=30uM // 5vm5.pdf (TRP) +6ccn 1.87 2018 4.52 IC50=30uM // 6cck.pdf (EXS) +6f3f 2.42 2017 4.52 Ki=30uM // 6f3f.pdf (ADP) +6nco 1.71 2019 4.52 Kd=30uM // 6ncn.pdf (KQP) +6p88 1.70 2019 4.52 Kd=30.2uM // 6p83.pdf (O4G) +6qdx 2.10 2019 4.52 Kd=30uM // 6qdx.pdf (HY8) +3h30 1.56 2009 4.53 Ki=29.2uM // 2rkp.pdf (RFZ) +3l81 1.60 2010 4.53 Kd=29.6uM // 3l81.pdf (7-mer) +3otx 1.55 2011 4.53 IC50=29.4uM // 2xtb.pdf (AP5) +3ued 2.70 2012 4.53 Kd=29.6uM // 3uec.pdf (12-mer) +4x49 2.01 2015 4.53 IC50=29.6uM // 4x47.pdf (G39) +5dms 1.90 2015 4.53 Kd=29.58uM // 5dms.pdf (9-mer) +5o0e 1.50 2018 4.53 Kd=29.6uM // 5o0e.pdf (18-mer) +5tg7 2.28 2017 4.53 Ki=29.8uM // 5tg4.pdf (JW3) +6aji 2.90 2018 4.53 Kd=29.5uM // 6ajf.pdf (AY6) +6em7 1.24 2018 4.53 Kd=29.6uM // 6em7.pdf (18-mer) +6ema 1.88 2018 4.53 Kd=29.6uM // 6ema.pdf (18-mer) +6eru 2.15 2018 4.53 Kd=29.6uM // 6eru.pdf (18-mer) +6esa 1.31 2018 4.53 Kd=29.6uM // 6esa.pdf (18-mer) +6evp 1.68 2018 4.53 Kd=29.2uM // 6evm.pdf (9-mer) +6i10 2.10 2019 4.53 Kd=29.5uM // 6i0z.pdf (GZK) +6i11 1.67 2019 4.53 Kd=29.3uM // 6i0z.pdf (H0H) +1amw 1.85 1998 4.54 Kd=29uM // 1amw.pdf (ADP) +1b2h 1.90 1998 4.54 Kd=29uM // 1b2h.pdf (3-mer) +1czq 1.50 1999 4.54 IC50=29uM // 1czq.pdf (17-mer) +1i8h NMR 2001 4.54 Kd=29uM // 1i8h.pdf (13-mer) +1lyx 1.90 2003 4.54 Ki=0.029mM // 1lyx.pdf (PGA) +1lzo 2.80 2003 4.54 Ki=0.029mM // 1lzo.pdf (PGA) +1oko 1.60 2003 4.54 Kd=29uM // 1oko.pdf (GLB) +1szd 1.50 2004 4.54 Kd=29.16uM // 1szd.pdf (APR) +1w80 1.90 2004 4.54 Kd=28.6uM // 1w80.pdf (12-mer) +2frd 3.20 2006 4.54 Kd=29uM // 2fr8.pdf (NAD) +2v96 2.40 2007 4.54 Ki=29uM // 2v96.pdf (CFQ) +2w5i 2.40 2009 4.54 Ki=29uM // 2w5g.pdf (ATP) +2zz1 1.57 2009 4.54 Ki=29uM // 2zz1.pdf (6CN) +2zz2 1.53 2009 4.54 Ki=29uM // 2zz2.pdf (6CN) +3d9p 2.10 2008 4.54 Kd=29uM // 3d9k.pdf (14-mer) +3iub 1.50 2009 4.54 Kd=29uM // 3imc.pdf (FG2) +3wka 2.01 2014 4.54 IC50=29uM // 3wk4.pdf (S0G) +3zn1 3.10 2013 4.54 Ki=29.1uM // 3zms.pdf (6-mer) +4b76 2.14 2012 4.54 Kd=29uM // 4b6e.pdf (PW1) +4bd3 NMR 2012 4.54 Kd=29uM // 4bd3.pdf (11-mer) +4m5h 1.11 2014 4.54 Kd=29uM // 4m5g.pdf (YH2) +4nw2 1.90 2014 4.54 Kd=29uM // 4nw2.pdf (15-mer) +4x3t 2.14 2015 4.54 Kd=28.9uM // 4x3k.pdf (45E) +5b56 2.30 2016 4.54 Kd=29.1uM // 5b56.pdf (12-mer) +5etb 1.33 2016 4.54 Kd=29uM // 5c7n.pdf (5RO) +5f3z 2.00 2016 4.54 Kd=29uM // 5f3t.pdf (5V5) +5gmm 2.00 2017 4.54 Kd=29.1uM // 5gmm.pdf (949) +5iop 2.50 2016 4.54 Kd=29uM // 5iop.pdf (12-mer) +5opc 2.30 2017 4.54 IC50=29uM // 5opc.pdf (A1Z) +5q0t 2.14 2017 4.54 IC50=29uM // 5q0i.pdf (9LM) +5tdr 1.42 2016 4.54 Kd=29uM // 5tdr.pdf (11-mer) +5u0d 1.59 2017 4.54 Kd=28.6uM // 5txy.pdf (7R7) +5wg6 3.90 2018 4.54 IC50=28.6uM // 5wf7.pdf (A9G) +5zjf 2.60 2019 4.54 Kd=29uM // 5zjf.pdf (9G9) +6e83 NMR 2018 4.54 Kd=29uM // 6e83.pdf (12-mer) +6mi6 2.95 2018 4.54 Ki=29uM // 6mi6.pdf (JSJ) +6mm5 1.95 2019 4.54 Kd=29.1uM // 6mm5.pdf (12-mer) +6p5o 1.49 2019 4.54 Ki=28.6uM // 6p5o.pdf (O2Y) +6pga 2.45 2019 4.54 Kd=28.9uM // 6pg3.pdf (OGM) +6pid 1.55 2019 4.54 Kd=29.0uM // 6phr.pdf (OKS) +1czo 1.85 1999 4.55 Kd=28uM // 1czo.pdf (FMN hq) +1h08 1.80 2003 4.55 IC50=28uM // 1h08.pdf (BYP) +1rrw 2.21 2004 4.55 IC50=28uM // 1rrw.pdf (9MG) +1utc 2.30 2004 4.55 Kd=28uM // 1utc.pdf (9-mer) +2aof 1.32 2006 4.55 Kd=28.2uM // 2aof.pdf (11-mer) +2qn2 2.70 2008 4.55 IC50=28uM // 2qn1.pdf (0MA) +2w92 1.65 2009 4.55 Kd=28uM // 2w92.pdf (NGT) +2xag 3.10 2010 4.55 Ki=28uM // 2xaf.pdf (TCF) +3adt 2.70 2010 4.55 Kd=28.0uM // 3ads.pdf (HID) +3aqa 2.30 2011 4.55 Kd=28uM // 3aqa.pdf (BYH) +3as0 2.00 2011 4.55 Kd=28uM // 3arp.pdf (SAU) +3b2q 2.10 2008 4.55 Kd=28uM // 3b2q.pdf (ATP) +3djv 1.60 2009 4.55 Ki=27.9uM // 3djo.pdf (C3P) +3mt8 2.00 2011 4.55 IC50=28.3uM // 3mqf.pdf (17T) +3oq5 2.50 2010 4.55 Kd=28uM // 3oq5.pdf (10-mer) +3p8p 2.50 2010 4.55 Kd=28uM // 3p8e.pdf (LN6) +3ppq 1.91 2011 4.55 Kd=28uM // 3ppo.pdf (CHT) +3rr4 1.68 2012 4.55 Ki=28.05uM // 3gev.pdf (HRD) +3suv 1.60 2012 4.55 Ki=28uM // 3sur.pdf (NOK) +3vby 2.27 2012 4.55 IC50=28uM // 3vbq.pdf (0FR) +3zmt 3.10 2013 4.55 Ki=28.4uM // 3zms.pdf (6-mer) +4hkp 1.75 2012 4.55 IC50=28.3uM // 4hib.pdf (16B) +4igk 1.75 2013 4.55 Kd=28.2uM // 4ifi.pdf (7-mer) +4mx5 1.52 2014 4.55 IC50=28uM // 4mx1.pdf (5MX) +4myd 1.37 2014 4.55 Kd=28uM // 4myd.pdf (164) +4oz3 1.70 2014 4.55 IC50=28uM // 4oya.pdf (1Z8) +5c2o 2.35 2016 4.55 Kd=28.2uM // 5c2o.pdf (TTP) +5oh4 2.30 2018 4.55 Ki=28uM // 5oh4.pdf (9UZ) +5oss 1.70 2018 4.55 Kd=28.3uM // 5oss.pdf (AEZ) +5tg6 1.78 2017 4.55 Ki=28.3uM // 5tg4.pdf (J4W) +6b7e 2.10 2017 4.55 Kd=28uM // 6b7a.pdf (CWA) +6edr 2.40 2018 4.55 Ki=28.5uM // 6edr.pdf (ZNA) +6gnp 2.02 2018 4.55 Kd=28.41uM // 6gnm.pdf (F4Z) +6jio 2.60 2019 4.55 Ki=28uM // 6jio.pdf (BQ3) +6miq 1.75 2018 4.55 Kd=28uM // 6mil.pdf (8-mer) +6pf3 2.39 2019 4.55 IC50=28uM // 6pf3.pdf (OE7) +2cgv 2.60 2006 4.56 IC50=27.3uM // 2cgv.pdf (3B3) +3uw9 2.30 2012 4.56 Kd=27.4uM // 3mb3.pdf (11-mer) +3ztc 2.65 2012 4.56 Kd=27.7uM // 3ztc.pdf (TR0) +4j73 1.44 2013 4.56 Kd=27.7uM // 4j73.pdf (7-mer) +4x3k 1.45 2015 4.56 Kd=27.7uM // 4x3k.pdf (7-mer) +5c4k 3.05 2016 4.56 Kd=27.5uM // 5c4k.pdf (GET) +5dp7 2.08 2016 4.56 IC50=27.57uM // 5dp3.pdf (5EC) +5iql 2.10 2016 4.56 Kd=27.5uM // 5iql.pdf (8-mer) +5ost 2.10 2018 4.56 Kd=27.3uM // 5oss.pdf (AEZ) +1i41 3.20 2001 4.57 Ki=27uM // 1i41.pdf (HEN) +1uj0 1.70 2003 4.57 Kd=27uM // 1uj0.pdf (11-mer) +1w2g 2.10 2005 4.57 Ki=27uM // 1w2g.pdf (THM) +2uzj 1.55 2009 4.57 Kd=27uM // 2uzj.pdf (E64) +2uzo 2.30 2007 4.57 IC50=27uM // 2uzb.pdf (C62) +2y2h 1.96 2011 4.57 IC50=27uM // 2y2g.pdf (ZA2) +2y2n 2.07 2011 4.57 IC50=27uM // 2y2g.pdf (E07) +3n8n 2.50 2011 4.57 Ki=27uM // 3n59.pdf (N88) +3p4w 3.20 2011 4.57 IC50=27uM // 3p4w.pdf (DSF) +3soq 1.90 2011 4.57 IC50=27uM // 3sob.pdf (9-mer) +3sym 2.40 2012 4.57 Ki=27.1uM // 3sym.pdf (GP0) +3wb5 2.50 2013 4.57 Kd=26.8uM // 3wb4.pdf (0B4) +4ciy 2.10 2014 4.57 Ki=27.0uM // 4civ.pdf (NDY) +4dhr 1.40 2013 4.57 IC50=27uM // 3t0l.pdf (Y04) +4erk 2.20 1999 4.57 IC50=27uM // 4erk.pdf (OLO) +4fp1 1.68 2013 4.57 Ki=0.027mM // 4fp1.pdf (BFM) +4gvd 1.85 2013 4.57 Kd=26.9uM // 4gvc.pdf (8-mer) +4i11 1.89 2013 4.57 IC50=27.2uM // 4hzt.pdf (1CH) +4or4 2.21 2015 4.57 Kd=26.8uM // 4or4.pdf (M7G) +4xtm 2.70 2016 4.57 Kd=26.97uM // 4xtm.pdf (A2G) +4yrd 2.44 2015 4.57 Kd=27uM // 4yrd.pdf (3IT) +4zs9 1.37 2016 4.57 Kd=27uM // 4zs9.pdf (RAF) +5a3h 1.82 1999 4.57 Kd=26.7uM // 5a3h.pdf (FFC) +5hfb 1.62 2016 4.57 Kd=26.9uM // 5heb.pdf (9-mer) +5ko5 1.36 2017 4.57 Kd=27uM // 5ko5.pdf (CYT) +5ovr 2.15 2017 4.57 Kd=27.2uM // 5ovr.pdf (AXK) +5q0r 1.91 2017 4.57 IC50=27uM // 5q0i.pdf (9LG) +6g07 1.66 2018 4.57 IC50=27uM // 6fzu.pdf (EEZ) +6np5 1.35 2019 4.57 Kd=27uM // 6np2.pdf (9CS) +6nti 2.30 2019 4.57 Kd=27uM // 6np2.pdf (9CS) +2k46 NMR 2008 4.58 Kd=26.3uM // 2k46.pdf (NGR) +3nc4 2.07 2011 4.58 IC50=26.6uM // 3mqf.pdf (26O) +3vvz 2.51 2013 4.58 Kd=26.4uM // 3vvy.pdf (RHQ) +4bi7 1.60 2013 4.58 Kd=26.4uM // 4bi6.pdf (PGA) +4qbm 1.65 2014 4.58 Kd=26.08uM // 4q6f.pdf (9-mer) +5ei4 1.05 2016 4.58 IC50=26.4uM // 5egu.pdf (5NV) +5j7q 2.05 2016 4.58 Ki=26.6uM // 5j7p.pdf (6H2) +5n7g 2.95 2017 4.58 Kd=26.3uM // 5n7g.pdf (7-mer) +5u0g 1.54 2017 4.58 Kd=26.2uM // 5txy.pdf (7QY) +5wfd 2.65 2018 4.58 IC50=26.2uM // 5wf7.pdf (A9G) +6imi 1.46 2019 4.58 IC50=26.1uM // 6im6.pdf (AH6) +1bma 1.80 1995 4.59 Ki=26uM // 1bma.pdf (0QH) +1d04 1.85 1999 4.59 Kd=26uM // 1d04.pdf (FMN hq) +1fj4 2.35 2000 4.59 Kd=26uM // 1fj4.pdf (TLM) +1iew 2.55 2001 4.59 Ki=25.50uM // 1iew.pdf (G2F) +1kak 2.50 2002 4.59 IC50=26uM // 1kak.pdf (FNP) +1l2s 1.94 2002 4.59 Ki=26uM // 1l2s.pdf (STC) +1vcj 2.40 2004 4.59 IC50=26uM // 1vcj.pdf (IBA) +2c69 2.10 2005 4.59 IC50=26uM // 2c69.pdf (CT8) +2ihj 2.00 2007 4.59 Ki=25.7uM // 2ihj.pdf (CSF) +2jiw 1.95 2007 4.59 Ki=26uM // 2jiw.pdf (BEU) +2x6f 3.30 2010 4.59 IC50=25.713uM // 2x6f.pdf (3MA) +2x6y 1.35 2011 4.59 Kd=26uM // 2x6w.pdf (4-mer) +2y2i 1.78 2011 4.59 IC50=26uM // 2y2g.pdf (ZA3) +2ybs 2.32 2011 4.59 IC50=26uM // 2ybk.pdf (S2G) +3f3t 2.50 2009 4.59 Kd=26uM // 3f3t.pdf (1AU) +3h2o 2.70 2009 4.59 IC50=25.9uM // 3h21.pdf (B63) +3hp9 1.60 2010 4.59 Ki=26uM // 3hl8.pdf (CF1) +3iqh 1.90 2009 4.59 Kd=25.8uM // 3iqg.pdf (5-mer) +3msk 2.00 2010 4.59 IC50=26uM // 3msj.pdf (EV4) +3mt9 2.05 2011 4.59 IC50=25.7uM // 3mqf.pdf (18O) +3ob2 2.10 2010 4.59 Kd=25.8uM // 3ob1.pdf (12-mer) +3ujc 1.19 2011 4.59 Kd=26uM // 3uj6.pdf (PC) +3wq6 1.80 2014 4.59 Ki=26uM // 3wq5.pdf (ZPA) +4c6u 2.40 2013 4.59 Kd=25.6uM // 4c6u.pdf (TLG) +4c6v 2.70 2013 4.59 Kd=25.6uM // 4c6u.pdf (TLG) +4dcv 2.60 2012 4.59 Kd=25.7uM // 4dcs.pdf (GCP) +4g8y 1.80 2012 4.59 Ki=25.8uM // 4g8v.pdf (0FT) +4j74 1.20 2013 4.59 Kd=26uM // 4j74.pdf (I18) +4nrp 1.80 2014 4.59 IC50=25.85uM // 4nrp.pdf (OGA) +4xbo 2.60 2015 4.59 Kd=26uM // 4xbo.pdf (SAH) +4xua 1.75 2015 4.59 IC50=26uM // 4xua.pdf (43C) +4yh3 1.60 2016 4.59 IC50=26uM // 4yh3.pdf (Y80) +4yh4 1.33 2016 4.59 IC50=26uM // 4yh3.pdf (Y81) +4zun 1.40 2015 4.59 IC50=26uM // 4zum.pdf (SS9) +5k9w 2.01 2017 4.59 Kd=26uM // 5k9w.pdf (OTA) +5ka3 2.14 2017 4.59 Kd=26uM // 5k9w.pdf (OTA) +5ti4 1.62 2017 4.59 IC50=26uM // 5ti2.pdf (7CM) +5yco 2.20 2017 4.59 Kd=25.7uM // 5yco.pdf (17-mer) +5yql 1.60 2018 4.59 IC50=25.9uM // 5yql.pdf (A2I) +6fnq 1.75 2018 4.59 Kd=26uM // 6fnq.pdf (AVJ) +6mxb 2.19 2019 4.59 Ki=26uM // 6mxb.pdf (XMP) +6nd3 2.36 2019 4.59 IC50=26uM // 6nd3.pdf (BTL) +6oa1 1.80 2019 4.59 IC50=25.7uM // 6o9x.pdf (M0P) +1f7b 1.80 2000 4.60 Ki=0.025mM // 1f7b.pdf (NAV) +1pa9 2.00 2003 4.60 Ki=25uM // 1pa9.pdf (CSN) +1q9d 2.35 2003 4.60 Kd=25uM // 1q9d.pdf (OI1) +1tx7 1.75 2005 4.60 Ki=25uM // 1tx7.pdf (4CM) +1u33 1.95 2004 4.60 Ki=25uM // 1u33.pdf (LM2) +1upf 2.30 1999 4.60 Ki=25uM // 1upf.pdf (URF) +2fsv 2.30 2006 4.60 Kd=25uM // 2fr8.pdf (NAD) +2gg8 1.80 2006 4.60 IC50=25uM // 2gg0.pdf (U15) +2hpa 2.90 1998 4.60 Ki=25uM // 2hpa.pdf (PT3) +2jaj 2.00 2007 4.60 IC50=25uM // 2jaj.pdf (D20) +2kbr NMR 2009 4.60 Kd=25.4uM // 2kbr.pdf (18-mer) +2ohq 2.10 2007 4.60 IC50=25uM // 2ohp.pdf (7IP) +2pyy 2.10 2008 4.60 Kd=25uM // 2pyy.pdf (GLU) +2q80 2.70 2007 4.60 Ki=25uM // 2q80.pdf (GRG) +2r1w 1.70 2008 4.60 Kd=25uM // 2r1w.pdf (KDB) +2v54 2.40 2008 4.60 Ki=25uM // 2v54.pdf (TYD) +2v87 1.80 2007 4.60 Kd=25.1uM // 2v85.pdf (13-mer) +2vb8 1.52 2007 4.60 Kd=25uM // 2vb8.pdf (TLM) +2vba 1.36 2007 4.60 Kd=25uM // 2vb8.pdf (P4T) +2w6q 2.05 2009 4.60 IC50=25.4uM // 2w6m.pdf (OA5) +2wlz 1.82 2010 4.60 Ki=25uM // 2wk2.pdf (2-mer) +2x0y 2.25 2010 4.60 Ki=25uM // 2x0y.pdf (X0T) +2yof 1.82 2013 4.60 Ki=25uM // 2yof.pdf (74W) +3cpb 2.70 2008 4.60 IC50=25uM // 3cp9.pdf (C92) +3d7k 2.49 2008 4.60 Kd=25uM // 3d7k.pdf (D7K) +3iqg 1.90 2009 4.60 Kd=24.9uM // 3iqg.pdf (5-mer) +3k0h 2.70 2010 4.60 Ki=25uM // 3k05.pdf (5-mer) +3lkj 2.50 2011 4.60 IC50=25uM // 3lkj.pdf (LKJ) +3t2c 1.30 2011 4.60 Kd=25uM // 3t2c.pdf (13P) +3vhk 2.49 2012 4.60 Ki=25uM // 3vhk.pdf (BPK) +4bc5 1.98 2012 4.60 Ki=25uM // 4bc2.pdf (5FX) +4dfb 1.95 2012 4.60 Ki=25uM // 3r81.pdf (KAN) +4dfu 1.98 2012 4.60 Ki=25.1uM // 4dfu.pdf (QUE) +4jal 2.00 2013 4.60 Kd=25uM // 4jal.pdf (SAH) +4p58 2.06 2014 4.60 Ki=25uM // 4p58.pdf (2F6) +4prd 1.75 2014 4.60 Kd=25.4uM // 4pr5.pdf (11-mer) +4prh 2.50 2014 4.60 Kd=25.4uM // 4pr5.pdf (11-mer) +4z2p 1.60 2015 4.60 Kd=25uM // 4z28.pdf (12-mer) +5ixt 1.94 2016 4.60 Kd=25uM // 5ixq.pdf (17-mer) +5jpt 2.94 2017 4.60 Kd>25uM // 5jpt.pdf (CDP) +5km3 1.20 2017 4.60 Kd=24.9uM // 5kly.pdf (U5P) +5n1p 1.45 2018 4.60 Kd=25uM // 5n1p.pdf (8GK) +5nx9 2.30 2018 4.60 Kd~25uM // 5nx9.pdf (AMP) +5oae 2.70 2018 4.60 IC50=25.11uM // 5oae.pdf (SVF) +5yp5 2.65 2018 4.60 IC50>25uM // 5yp5.pdf (4CZ) +5yp6 2.20 2018 4.60 IC50>25uM // 5yp5.pdf (4CX) +6hck 2.70 2019 4.60 Kd~25uM // 6hck.pdf (LEU) +6iso 2.95 2019 4.60 Kd=25.1uM // 4v1c.pdf (7-mer) +6n5x 2.05 2019 4.60 Kd=25uM // 6n5x.pdf (JEF) +6p87 1.90 2019 4.60 Kd=25.4uM // 6p83.pdf (O4P) +6pgb 1.73 2019 4.60 Kd=25uM // 6pg3.pdf (OJG) +6qe0 1.39 2019 4.60 Kd=25uM // 6qdx.pdf (HZ2) +2bo4 1.95 2005 4.61 Ki=24.6uM // 2bo4.pdf (FLC) +2xs8 2.50 2010 4.61 Kd=24.5uM // 2xs8.pdf (18-mer) +2yga 2.37 2011 4.61 Kd=24.5uM // 2yga.pdf (GDM) +3lgs 2.20 2010 4.61 Kd=24.8uM // 3lgs.pdf (SAH) +4a9c 2.10 2012 4.61 IC50=24.8uM // 4a9c.pdf (B5F) +4io4 1.94 2013 4.61 Kd=24.5uM // 4io2.pdf (SER) +4ocq 1.88 2014 4.61 Kd=24.7uM // 4ock.pdf (A2G) +5a1f 2.10 2015 4.61 IC50=24.5uM // 4uf0.pdf (OGA) +5l4e 3.50 2016 4.61 IC50=24.4uM // 5l47.pdf (EDP) +5ulp 1.55 2017 4.61 Kd=24.3uM // 5ulp.pdf (KB1) +6eq1 2.10 2018 4.61 Kd=24.6uM // 6epy.pdf (STW) +6g0q 1.40 2018 4.61 Kd=24.6uM // 5nnc.pdf (11-mer) +13gs 1.90 1999 4.62 Ki=24uM // 13gs.pdf (SAS) +1f4f 2.00 2000 4.62 Ki=24uM // 1f4f.pdf (TP3) +1joc 2.20 2001 4.62 Kd=24uM // 1joc.pdf (ITP) +1l0a 2.90 2002 4.62 Kd=23.9uM // 1kzz.pdf (18-mer) +1mn9 2.90 2003 4.62 Kd=24uM // 1mn9.pdf (RTP) +1ofz 1.50 2003 4.62 Kd=24.1uM // 1ofz.pdf (FUL) +1sm3 1.95 1999 4.62 Kd=24uM // 1sm3.pdf (13-mer) +1t5a 2.80 2005 4.62 Ki=24uM // 1t5a.pdf (OXL) +2a25 2.20 2005 4.62 Kd=24uM // 2a25.pdf (13-mer) +2a5c 2.50 2006 4.62 Kd=24uM // 2a5c.pdf (8DA) +2f6t 1.70 2005 4.62 Ki=24uM // 2f6t.pdf (1C2) +2k00 NMR 2008 4.62 Kd=24uM // 2k00.pdf (15-mer) +2rol NMR 2009 4.62 Kd=24uM // 2rol.pdf (12-mer) +2xm2 1.95 2011 4.62 Ki=24uM // 2xm1.pdf (LOG) +2ybk 2.40 2011 4.62 IC50=24uM // 2ybk.pdf (2HG) +2ybp 2.02 2011 4.62 IC50=24uM // 2ybk.pdf (2HG) +3ewu 1.60 2009 4.62 IC50=24uM // 3ewu.pdf (UEP) +3exo 2.10 2009 4.62 IC50=24uM // 3exo.pdf (5MS) +3f5k 1.80 2009 4.62 Ki=0.024mM // 3aht.pdf (CE5) +3l0k 1.34 2010 4.62 IC50=24uM // 3ex0.pdf (6AU) +3p50 3.30 2011 4.62 IC50=24uM // 3p50.pdf (PFL) +3tcy 1.55 2012 4.62 Kd=24uM // 3tcy.pdf (PHE) +3tk2 1.35 2012 4.62 Kd=24uM // 3tcy.pdf (PHE) +3u90 1.90 2012 4.62 Kd=24uM // 3u90.pdf (SDS) +3umq 2.20 2012 4.62 Kd=24.1uM // 3t2v.pdf (BUA) +4abf 1.30 2012 4.62 Kd=24uM // 4ab8.pdf (513) +4ad3 2.00 2012 4.62 Kd=24uM // 4acz.pdf (GLC-DMJ) +4e35 1.40 2012 4.62 Ki=24uM // 4e34.pdf (10-mer) +4hej 2.00 2012 4.62 IC50=24000nM // 4gsy.pdf (14D) +4os7 2.00 2014 4.62 Ki=24uM // 4os1.pdf (15-mer) +4pid 1.59 2014 4.62 IC50=24uM // 4pid.pdf (2UQ) +4ynl 2.10 2015 4.62 Kd=24uM // 4ynl.pdf (6-mer) +5cuh 1.83 2016 4.62 IC50=24uM // 5cuh.pdf (LTQ) +5ezh 1.70 2016 4.62 Kd=24uM // 5eyr.pdf (841) +5fsl 1.25 2016 4.62 Kd=24uM // 5fsi.pdf (UAN) +5jgq 1.60 2017 4.62 Kd=24uM // 5ijr.pdf (6JY) +5kmh 3.20 2016 4.62 IC50=24uM // 5klb.pdf (6U8) +5m39 1.38 2017 4.62 IC50=24uM // 5m39.pdf (7EA) +5ngr 2.20 2017 4.62 IC50=24uM // 5ngr.pdf (8WT) +5np8 1.90 2018 4.62 Kd~24uM // 5np8.pdf (93T) +5ti2 1.65 2017 4.62 IC50=24uM // 5ti2.pdf (7CJ) +6bhe 1.35 2017 4.62 Kd=23.9uM // 6bhd.pdf (18-mer) +6f1j 1.25 2018 4.62 Kd=24uM // 6f1j.pdf (EDG) +6fgl 2.10 2018 4.62 IC50=24uM // 6fg6.pdf (UO1) +6ps9 1.21 2019 4.62 IC50=24uM // 6prt.pdf (Y17) +2rqu NMR 2010 4.63 Kd=23.6uM // 2rqu.pdf (19-mer) +3mtb 1.95 2011 4.63 IC50=23.2uM // 3mqf.pdf (23V) +3uj9 1.24 2011 4.63 Kd=23.4uM // 3uj6.pdf (PC) +3v43 1.47 2012 4.63 Kd=23.3uM // 3v43.pdf (18-mer) +4c1f 2.01 2014 4.63 IC50=23.3uM // 4c1c.pdf (X8Z) +4cfv 2.00 2014 4.63 IC50=23.6uM // 4cfm.pdf (75X) +4hzm 1.45 2013 4.63 Ki=23.2uM // 4hzm.pdf (1BW) +4k6v 1.50 2014 4.63 IC50=23.4uM // 4k6t.pdf (1P4-18D) +4os5 2.26 2014 4.63 Ki=23.7uM // 4os1.pdf (15-mer) +4xwk 3.50 2016 4.63 IC50=23.2uM // 4xwk.pdf (4C8) +5ji8 1.42 2016 4.63 Kd=23.4uM // 5ji8.pdf (6KT) +5moc 1.80 2017 4.63 Kd=23.6uM // 5mhc.pdf (12-mer) +5n34 1.22 2017 4.63 Kd=23.27uM // 5mnr.pdf (8JQ) +5vex 3.00 2017 4.63 IC50=23.44uM // 5vew.pdf (97V) +5w8h 1.80 2018 4.63 IC50=23.4uM // 5w8h.pdf (9Y1) +1c85 2.72 2000 4.64 Ki=23uM // 1c85.pdf (OBA) +2brh 2.10 2005 4.64 IC50=22.9uM // 2brh.pdf (DFW) +2xaf 3.25 2010 4.64 Ki=23uM // 2xaf.pdf (TCF) +2yhd 2.20 2011 4.64 Ki=23.0uM // 2yhd.pdf (AV6) +2z3h 1.50 2007 4.64 Ki=23uM // 1wn6.pdf (BLO) +3c72 2.30 2008 4.64 IC50=22.7uM // 3c72.pdf (CX1) +3rqg 2.50 2011 4.64 Kd=23uM // 3rqe.pdf (13-mer) +3wbl 2.00 2013 4.64 IC50=23uM // 3wbl.pdf (PDY) +4hbv 1.63 2012 4.64 IC50=23uM // 4e96.pdf (15E) +4myh 3.38 2014 4.64 Kd=23uM // 4myh.pdf (GSH) +4psb 1.42 2014 4.64 Kd=23uM // 4psb.pdf (GA3) +4qna 1.85 2015 4.64 IC50=23uM // 4qml.pdf (X11) +5dhr 2.31 2016 4.64 Ki=23uM // 5dhp.pdf (5AJ) +5e4w 2.80 2015 4.64 Kd=23uM // 5e4w.pdf (9-mer) +5e73 1.71 2015 4.64 Kd=23uM // 5e73.pdf (UO1) +5etl 1.82 2016 4.64 Kd=23uM // 5etk.pdf (5RV) +5jhk 1.80 2017 4.64 Kd=23uM // 5ijr.pdf (6K8) +5klp 2.00 2016 4.64 Kd=22.7uM // 5klp.pdf (IHP) +5uxn 2.20 2018 4.64 Kd=23uM // 5uxm.pdf (TYR) +5wic 2.55 2017 4.64 Kd=23uM // 5wic.pdf (FOA) +5ypp 1.90 2018 4.64 Kd~23uM // 5ypp.pdf (VAL) +5ypw 2.30 2018 4.64 Kd~23uM // 5ypp.pdf (VAL) +5ypy 1.97 2018 4.64 Kd~23uM // 5ypp.pdf (VAL) +6f8w 1.60 2018 4.64 IC50=23uM // 6f6u.pdf (D0E) +6fcl 1.50 2018 4.64 Ki=23uM // 6fch.pdf (AMP) +6i75 1.17 2019 4.64 Kd=23uM // 6i74.pdf (H5T) +6qlu 1.10 2019 4.64 Kd=23uM // 6qln.pdf (J62) +6qto 1.27 2019 4.64 Kd=23uM // 6qto.pdf (12-mer) +6qtr 1.37 2019 4.64 Kd=23uM // 6qto.pdf (12-mer) +2w12 1.46 2009 4.65 IC50=22.2uM // 2w12.pdf (WR2) +2w87 1.60 2009 4.65 Kd=22.2uM // 2vzq.pdf (GCU) +3qtv 1.63 2012 4.65 Ki=22.5uM // 3p17.pdf (06P) +4i1r 2.70 2013 4.65 Kd=22.6uM // 4i1r.pdf (LZU) +4j78 1.48 2013 4.65 Kd=22.5uM // 4j73.pdf (5-mer) +4pkw 1.75 2014 4.65 IC50=22.5uM // 4pkr.pdf (GM6) +4q93 2.10 2014 4.65 Ki=22.3uM // 4q93.pdf (STL) +4w9c 2.20 2014 4.65 Kd=22.2uM // 4w9c.pdf (3JG) +5awu 2.70 2016 4.65 Kd=22.4uM // 5awt.pdf (11-mer) +5dpa 2.06 2016 4.65 IC50=22.46uM // 5dp3.pdf (5F2) +5jq9 2.10 2016 4.65 IC50=22.5uM // 5jq9.pdf (6MB) +5w94 3.19 2017 4.65 Kd=22.6uM // 5w94.pdf (6-mer) +5xvu 3.00 2017 4.65 Kd=22.3uM // 5xvu.pdf (ATP) +6b98 1.97 2017 4.65 Ki=22.4uM // 6b96.pdf (D07) +6dd1 1.70 2019 4.65 Ki=22.3uM // 6d15.pdf (M3Q) +6hq4 2.63 2019 4.65 Kd=22.4uM // 6hq3.pdf (CMP) +6itp 1.57 2019 4.65 Kd=22.4uM // 6itp.pdf (HCY) +1bzj 2.25 1999 4.66 Ki=22uM // 1bzj.pdf (PIC) +1h01 1.79 2003 4.66 IC50=22uM // 1h01.pdf (FAL) +1h4w 1.70 2002 4.66 Ki=22uM // 1h4w.pdf (BEN) +1m1b 2.25 2002 4.66 Ki=22uM // 1m1b.pdf (SPV) +1t49 1.90 2004 4.66 IC50=22uM // 1t49.pdf (892) +2aoj 1.60 2006 4.66 Kd=22.1uM // 2aof.pdf (10-mer) +2ca8 2.49 2006 4.66 Kd=22uM // 2ca8.pdf (GSH) +2ha2 2.05 2006 4.66 Kd=22uM // 2h9y.pdf (SCK) +2l3r NMR 2011 4.66 Kd=22uM // 2l3r.pdf (11-mer) +2nyr 2.06 2006 4.66 IC50=22uM // 2nyr.pdf (SVR) +2xg5 2.00 2010 4.66 IC50=22uM // 2xg4.pdf (EC2) +3ddf 1.20 2008 4.66 Ki=22uM // 3ddf.pdf (GB6) +3egk 2.20 2008 4.66 Ki=22uM // 3egk.pdf (M18) +3h1z 1.83 2009 4.66 Kd=22uM // 3h1z.pdf (15-mer) +3mss 1.95 2010 4.66 Kd=22uM // 3ms9.pdf (MS7) +3pkn 1.80 2011 4.66 Kd=22uM // 3pkn.pdf (14-mer) +3rme 1.80 2011 4.66 IC50=22uM // 3rm4.pdf (RME) +3sz1 2.30 2012 4.66 IC50=21.8uM // 3sz1.pdf (LU2) +4b84 2.60 2013 4.66 IC50=22uM // 4b7z.pdf (Z5K) +4hso 2.10 2013 4.66 Kd=22uM // 4hsn.pdf (TYR) +4o42 1.87 2014 4.66 Kd=22uM // 4nw2.pdf (15-mer) +4tt2 2.50 2014 4.66 Kd=22uM // 4tt2.pdf (6-mer) +4yih 1.82 2015 4.66 Ki=21.7uM // 4yih.pdf (2O2) +4z90 3.00 2015 4.66 IC50=21.9uM // 4z90.pdf (4LE) +5hl9 2.70 2016 4.66 IC50=22uM // 5hl9.pdf (AIX) +5hld 2.31 2016 4.66 IC50=22uM // 5hl9.pdf (63V) +5j1r 1.92 2017 4.66 Kd=22uM // 5ioy.pdf (6FG) +5lhu 2.02 2017 4.66 IC50=22uM // 5lht.pdf (HIS) +5myr 1.83 2017 4.66 IC50=22uM // 5mxv.pdf (UDY) +5ndb 2.38 2018 4.66 Kd=22uM // 5ndb.pdf (8TW) +5o1d 1.36 2018 4.66 Kd=22uM // 5o1a.pdf (9GW) +6bee 3.11 2018 4.66 Kd=22uM // 6beb.pdf (RXM) +6etg 1.28 2019 4.66 IC50=21.8uM // 6etg.pdf (BWT) +6ezq 2.39 2017 4.66 Kd=22uM // 6ezq.pdf (C7K) +6g2c 1.76 2019 4.66 Kd=22uM // 6g24.pdf (EHT) +6ooy 2.50 2019 4.66 Kd=22uM // 6ooy.pdf (A7M) +6pg7 2.45 2019 4.66 Kd=22uM // 6pg3.pdf (OH4) +6qln 1.00 2019 4.66 Kd=22uM // 6qln.pdf (J5Q) +1f47 1.95 2001 4.67 Kd=21.6uM // 1f47.pdf (17-mer) +2h23 2.45 2006 4.67 Kd=21.2uM // 2h23.pdf (SAH) +2w6m 2.00 2009 4.67 IC50=21.5uM // 2w6m.pdf (OA1) +3oob 1.89 2011 4.67 Kd=21.6uM // 3oob.pdf (KDH) +3ud9 2.34 2012 4.67 Kd=21.2uM // 3ud7.pdf (SGN-IDY) +3vw0 2.60 2013 4.67 Kd=21.2uM // 3vvy.pdf (DEQ) +3vw1 2.21 2013 4.67 Kd=21.2uM // 3vvy.pdf (CVI) +4e5g 2.65 2012 4.67 IC50=21.3uM // 4e5f.pdf (XI7) +4gkh 1.86 2012 4.67 Ki=21.5uM // 4ej7.pdf (0J9) +4nku 1.94 2013 4.67 Kd=21.3uM // 4nkt.pdf (2-mer) +4xum 2.40 2015 4.67 IC50=21.3uM // 4xta.pdf (IMN) +5jsq 1.50 2016 4.67 Ki=21.3uM // 5jsq.pdf (6MS) +5zh3 2.86 2018 4.67 IC50=21.3uM // 5zh2.pdf (9CF) +5znr 3.20 2018 4.67 Kd=21.3uM // 5znp.pdf (17-mer) +5zt1 3.11 2018 4.67 Kd=21.23uM // 5zt1.pdf (AGS) +6fmk 2.75 2018 4.67 Kd=21.6uM // 6fmi.pdf (DV8) +1c5p 1.43 2000 4.68 Ki=21uM // 1c5p.pdf (BAM) +1nyy 1.90 2003 4.68 Ki=21uM // 1nyy.pdf (105) +1ol1 2.90 2003 4.68 IC50=21uM // 1ol1.pdf (6-mer) +1wn6 1.80 2005 4.68 Ki=21uM // 1wn6.pdf (BST) +1xge 1.90 2005 4.68 Kd=20.8uM // 1xge.pdf (DOR) +2nsl 2.00 2007 4.68 Kd=20.9uM // 2nsh.pdf (C2R) +2uy4 1.75 2007 4.68 Ki=21uM // 2uy3.pdf (AZM) +2ypo 2.00 2013 4.68 Kd=21uM // 2ypo.pdf (PHE) +3g35 1.41 2009 4.68 Ki=0.021mM // 3g2y.pdf (F13) +3gl6 1.90 2009 4.68 Kd=20.7uM // 2kgi.pdf (9-mer) +3qs4 2.63 2011 4.68 Kd=21.0uM // 3qs4.pdf (TRP) +3rv6 2.04 2012 4.68 Ki=21uM // 3rv6.pdf (RVA/VAE) +3uef 2.45 2012 4.68 Kd=21.0uM // 3uec.pdf (12-mer) +4l58 1.48 2013 4.68 Kd=21uM // 4l58.pdf (12-mer) +4lar 2.38 2013 4.68 Kd=20.7uM // 4lar.pdf (1WE) +4o75 1.55 2014 4.68 IC50=21uM // 4o70.pdf (2RC) +4ymg 1.90 2015 4.68 Kd=21uM // 4ymg.pdf (SAM) +5a5q 1.97 2015 4.68 Kd=21uM // 5a5n.pdf (6XC) +5aoj 1.47 2015 4.68 Kd=21uM // 5ab9.pdf (Y0V) +5auu 1.70 2015 4.68 IC50=21uM // 5aut.pdf (LU2) +5eq1 1.55 2016 4.68 Kd=21uM // 5c7n.pdf (BEA) +5fe9 2.35 2016 4.68 Kd=20.98uM // 5fdz.pdf (5WS) +5fus 1.87 2016 4.68 IC50=21.1uM // 5fus.pdf (DAO) +5j5d 2.40 2016 4.68 IC50=21uM // 5j5d.pdf (6GT) +5k1d 1.94 2017 4.68 Ki=20.8uM // 5k1d.pdf (5GP) +5kab 1.97 2017 4.68 Kd=21uM // 5k9w.pdf (OTA) +5mng .86 2018 4.68 Kd=20.7uM // 5mng.pdf (BAM) +5mnh .93 2018 4.68 Kd=20.7uM // 5mng.pdf (BAM) +5mo0 1.50 2018 4.68 Kd=20.7uM // 5mng.pdf (BAM) +5moq .93 2018 4.68 Kd=20.7uM // 5mng.pdf (BAM) +5op6 2.45 2017 4.68 IC50=21uM // 5op6.pdf (A0W) +5ti6 1.70 2017 4.68 IC50=21uM // 5ti2.pdf (7CO) +5vdt 2.58 2017 4.68 Kd=21uM // 5vdo.pdf (4BW) +5w99 1.59 2017 4.68 Kd=21uM // 5w99.pdf (A1V) +6bm6 1.50 2018 4.68 Kd=20.8uM // 6bdy.pdf (SAH) +6bmv 2.05 2018 4.68 IC50=21uM // 6bmr.pdf (DZS) +6fnt 1.90 2018 4.68 Ki=21uM // 6fnq.pdf (AVO) +6ift 1.90 2019 4.68 Kd=21uM // 6ift.pdf (SAM) +6im6 1.70 2019 4.68 IC50=20.7uM // 6im6.pdf (AH3) +2rio 2.40 2008 4.69 Kd=20.4uM // 2rio.pdf (ADP) +3ujd 1.50 2011 4.69 Kd=20.2uM // 3uj6.pdf (PC) +4agp 1.50 2012 4.69 Kd=20.6uM // 4agl.pdf (P51) +4j84 1.47 2013 4.69 Kd=20.4uM // 4j73.pdf (5-mer) +4mgd 1.90 2014 4.69 Kd=20.19uM // 4mg5.pdf (27N) +4tpw 1.50 2014 4.69 Kd=20.5uM // 4tpw.pdf (33R) +4z89 2.64 2015 4.69 Kd=20.2uM // 4z88.pdf (17-mer) +5jr6 2.30 2016 4.69 IC50=20.2uM // 5jr6.pdf (5-mer) +5khg 2.24 2016 4.69 Kd=20.23uM // 5khg.pdf (CC7) +5lch 1.94 2017 4.69 IC50=20.3uM // 5lca.pdf (6TU) +5szc 1.19 2017 4.69 Kd=20.4uM // 5szb.pdf (18-mer) +5znp 2.80 2018 4.69 Kd=20.6uM // 5znp.pdf (15-mer) +6itq 1.53 2019 4.69 Kd=20.5uM // 6itp.pdf (HCY) +6mg5 1.80 2019 4.69 Kd=20.3uM // 6mg5.pdf (6ZW) +6n93 1.70 2019 4.69 Kd=20.6uM // 6n93.pdf (KGA) +6rmm 3.53 2019 4.69 Kd=20.6uM // 6rml.pdf (15-mer) +1agw 2.40 1998 4.70 IC50=20uM // 1agw.pdf (SU2) +1c5n 1.50 2000 4.70 Ki=20uM // 1c5n.pdf (ESI) +1c86 2.30 2000 4.70 Ki=20uM // 1c86.pdf (OPA) +1fo2 2.38 2001 4.70 IC50=20uM // 1fo2.pdf (DMJ) +1gpy 2.40 1993 4.70 Kd=20uM // 1gpy.pdf (G6P) +1h60 1.60 2001 4.70 Kd=20uM // 1h60.pdf (STR) +1om2 NMR 2000 4.70 Kd=20uM // 1om2.pdf (11-mer) +1v41 2.85 2004 4.70 Ki=20uM // 1v41.pdf (AZG) +1xos 2.28 2004 4.70 IC50=20uM // 1xos.pdf (VIA) +2c4w 1.55 2006 4.70 Ki=20uM // 2c4w.pdf (GAJ) +2cex 2.20 2006 4.70 Kd=20uM // 2cex.pdf (DAN) +2dw7 2.50 2006 4.70 Ki=20uM // 2dw7.pdf (SRT) +2fu8 1.80 2007 4.70 Ki=20uM // 2fu7.pdf (MCO) +2h9t 2.40 2007 4.70 IC50=20uM // 2h9t.pdf (SVR) +2i2c 1.85 2007 4.70 Ki=0.02mM // 2i2b.pdf (DTA) +2j9n 1.50 2007 4.70 Kd=20uM // 2j9n.pdf (BEN) +2jc0 2.20 2007 4.70 IC50=20uM // 2jc0.pdf (699) +2k62 NMR 2008 4.70 Kd=20uM // 2k62.pdf (ITL) +2mwo NMR 2014 4.70 Kd=20uM // 2mwo.pdf (15-mer) +2qfo 1.68 2008 4.70 Kd=20uM // 2qf6.pdf (A13) +2r3h 1.50 2008 4.70 IC50=20uM // 2r3f.pdf (SCE) +2xp6 1.90 2011 4.70 IC50=20uM // 2xp3.pdf (4G2) +2y2p 1.62 2011 4.70 IC50=20uM // 2y2g.pdf (Z10) +2y54 3.65 2011 4.70 Kd=20uM // 2y54.pdf (V63) +2ybt 2.22 2011 4.70 IC50=20uM // 2ybt.pdf (DW0) +3dg8 2.58 2009 4.70 IC50=20uM // 3dg8.pdf (RJ6) +3h21 2.32 2009 4.70 IC50=19.8uM // 3h21.pdf (B52) +3ij1 2.10 2009 4.70 Kd=20uM // 3iiw.pdf (11-mer) +3k5i 2.00 2009 4.70 Kd=20uM // 3k5h.pdf (AIR) +3kiv 1.80 1999 4.70 Kd=20uM // 3kiv.pdf (ACA) +3kr0 2.60 2010 4.70 Kd=20uM // 3kpj.pdf (172) +3lm1 2.10 2010 4.70 Kd=20uM // 3lly.pdf (LEC) +3nkk 1.12 2010 4.70 Kd=20uM // 3nk8.pdf (JLZ) +3p2k 2.70 2010 4.70 Kd=20uM // 3p2e.pdf (SAM) +3pab 2.20 2011 4.70 Kd=20uM // 3p9l.pdf (8-mer) +3suw 1.90 2012 4.70 Ki=20uM // 3sur.pdf (GC2) +3tg5 2.30 2011 4.70 Kd=20uM // 3tg4.pdf (11-mer) +3uij 2.71 2012 4.70 Kd=19.8uM // 3uig.pdf (15-mer) +3uqf 2.27 2012 4.70 Ki>20uM // 3sx9.pdf (BK5) +3uxm 1.95 2012 4.70 IC50=20uM // 3uwk.pdf (0DN) +4fic 2.50 2013 4.70 IC50=20uM // 4fic.pdf (0UL) +4huo 1.52 2012 4.70 IC50=20uM // 4huo.pdf (RS8) +4j7d 1.25 2013 4.70 Kd=20uM // 4j7d.pdf (I31) +4j93 1.74 2013 4.70 Kd=20uM // 4j93.pdf (1JR) +4luz 1.90 2013 4.70 Kd=20uM // 4luo.pdf (1XT) +4lzr 1.85 2014 4.70 Kd=20uM // 4lys.pdf (LOC) +4o7b 1.50 2014 4.70 IC50=20uM // 4o70.pdf (2RJ) +4uiz 1.19 2015 4.70 IC50=19.95uM // 4uit.pdf (N1D) +4uy1 2.20 2014 4.70 IC50=20uM // 4uy1.pdf (TJM) +5h85 1.70 2017 4.70 Kd=20uM // 5eic.pdf (5XS) +5ipa 1.78 2017 4.70 Kd=20uM // 5ioy.pdf (6C8) +5ixq 1.86 2016 4.70 Kd=20uM // 5ixq.pdf (12-mer) +5lsc 1.50 2016 4.70 IC50=20uM // 5lsc.pdf (752) +5lvn 1.38 2016 4.70 Kd=20uM // 5lvl.pdf (ADN) +5mkx 1.68 2017 4.70 IC50=20uM // 5mkx.pdf (82I) +5mkz 1.62 2017 4.70 IC50=20uM // 5mkx.pdf (RNK) +5nat 1.17 2018 4.70 IC50=20uM // 5nat.pdf (8RT) +5o1b 1.43 2018 4.70 Kd=20uM // 5o1a.pdf (9H2) +5o48 1.69 2018 4.70 IC50=20uM // 5o48.pdf (9K2) +5o55 1.45 2018 4.70 Kd=20uM // 5mwg.pdf (9L5) +5qb1 1.80 2018 4.70 Kd=20uM // 5qa4.pdf (F1C) +5sxk 3.55 2017 4.70 IC50=20uM // 5sw8.pdf (71K) +5tdw 1.70 2016 4.70 Kd=20uM // 5tdr.pdf (11-mer) +5vfj 2.08 2017 4.70 Kd=20uM // 5vfj.pdf (DHC) +5wbm 2.16 2017 4.70 Kd=20uM // 5wbm.pdf (A4G) +5wg7 1.45 2018 4.70 Ki>20000nM // 5wg7.pdf (AUD) +6d3g 2.40 2019 4.70 Ki=20uM // 6d3g.pdf (NXL) +6f8r 1.83 2018 4.70 IC50=20uM // 6f6u.pdf (CZK) +6fba 2.00 2018 4.70 Kd=19.9uM // 6fba.pdf (D48) +6fut 1.50 2018 4.70 Kd=20uM // 6fty.pdf (E82) +6gch 2.10 1990 4.70 Ki=20uM // 6gch.pdf (APF) +6gj6 1.76 2019 4.70 Kd=20uM // 6gj5.pdf (EZZ) +6gu4 2.73 2018 4.70 Kd>20000nM // 6gu2.pdf (FC8) +6iae 2.49 2019 4.70 Kd=20uM // 6ia7.pdf (GTP) +6jbe 1.75 2019 4.70 Kd=19.80uM // 6j9w.pdf (GLC) +6m7h 1.60 2019 4.70 IC50=20uM // 6m7h.pdf (KN9) +6n94 1.75 2019 4.70 Ki=19.8uM // 6n94.pdf (KGJ) +6p86 1.80 2019 4.70 Kd=20uM // 6p83.pdf (O4S) +6p8z 1.65 2019 4.70 Kd=20uM // 6p8w.pdf (O5S) +6pgo 1.60 2019 4.70 IC50=20.1uM // 6pgo.pdf (OJ1) +6r13 1.65 2019 4.70 Ki=20uM // 6r0q.pdf (JOK) +1v2t 1.90 2004 4.71 Ki=19.56uM // 1v2t.pdf (ANH) +2ig0 1.70 2007 4.71 Kd=19.7uM // 2ig0.pdf (10-mer) +2ndg NMR 2016 4.71 Kd=19.4uM // 2ndf.pdf (13-mer) +2qrh 1.83 2008 4.71 Ki=19.6uM // 2qrg.pdf (M08) +3fnm 1.70 2009 4.71 Ki=19.7uM // 3fnm.pdf (AVN) +3gwu 2.14 2009 4.71 IC50=19.7uM // 3gwu.pdf (SRE) +3h23 2.20 2009 4.71 IC50=19.3uM // 3h21.pdf (B54) +3ny3 1.60 2010 4.71 Kd=19.3uM // 3ny3.pdf (4-mer) +3qs5 2.60 2011 4.71 Kd=19.6uM // 3qs4.pdf (TRP) +4cu1 1.89 2014 4.71 Kd=19.4uM // 4cu1.pdf (71S) +4gvc 1.54 2013 4.71 Kd=19.3uM // 4gvc.pdf (8-mer) +4ljh 1.45 2013 4.71 Kd=19.4uM // 4ljh.pdf (GAL-MHD) +4yb5 2.24 2016 4.71 Kd=19.3uM // 4yb5.pdf (HIS) +5gwz 2.44 2017 4.71 Ki=19.4uM // 5gwz.pdf (6-mer) +5his 1.77 2016 4.71 Kd=19.6uM // 5hio.pdf (60P) +5kma 1.55 2017 4.71 Kd=19.6uM // 5kly.pdf (777) +5nne 1.15 2018 4.71 Kd=19.5uM // 5nnc.pdf (11-mer) +5otc 2.20 2017 4.71 Kd=19.3uM // 5org.pdf (AQK) +5wip 2.62 2017 4.71 Kd=19.6uM // 5wic.pdf (XXO) +6cd8 1.60 2018 4.71 Kd=19.4uM // 6cct.pdf (4-mer) +6evn 1.48 2018 4.71 Kd=19.7uM // 6evm.pdf (9-mer) +6ueg 2.00 2019 4.71 Kd=19.5uM // 6uec.pdf (Q5G) +184l 1.80 1995 4.72 Kd=19uM // 184l.pdf (I4B) +1h7a 2.75 2002 4.72 Kd=19uM // 1h7a.pdf (DTP) +1qxz 1.68 2004 4.72 IC50=19uM // 1qxz.pdf (M3C) +1urc 2.60 2003 4.72 IC50=19.2uM // 1urc.pdf (6-mer) +1vso 1.85 2007 4.72 Ki=18.98uM // 1vso.pdf (AT1) +2o1c 1.80 2007 4.72 Ki=19uM // 2o1c.pdf (PPV) +3b9g 1.40 2008 4.72 Ki=19uM // 3b9g.pdf (IMH) +3cpj 2.35 2008 4.72 Kd=18.9uM // 3cph.pdf (GDP) +3d9k 2.20 2008 4.72 Kd=19uM // 3d9k.pdf (14-mer) +3ebo 1.90 2009 4.72 Ki=19.01uM // 3ebo.pdf (57D) +3f6g 2.00 2009 4.72 Ki=19uM // 3f6g.pdf (ILE) +3f6h 2.70 2009 4.72 Ki=19uM // 3f6g.pdf (ILE) +3f9w 1.60 2008 4.72 Kd=19uM // 3f9w.pdf (10-mer) +3oka 2.20 2010 4.72 Kd=19uM // 3oka.pdf (GDD) +3okp 2.00 2010 4.72 Kd=19uM // 3oka.pdf (GDD) +3omg 1.85 2010 4.72 Kd=19uM // 3omc.pdf (8-mer) +3r6c 1.83 2012 4.72 Ki=19uM // 3qqs.pdf (17N) +4d1a 3.40 2014 4.72 Kd=19uM // 4d1a.pdf (I5H) +4jxw 2.30 2014 4.72 Ki=19uM // 4jxs.pdf (1MW) +4m5l 1.09 2014 4.72 Kd=18.9uM // 4m5g.pdf (YH4) +4nan 1.80 2014 4.72 IC50=19uM // 4nak.pdf (2JM) +4o70 1.55 2014 4.72 IC50=19uM // 4o70.pdf (1QK) +4o7a 1.34 2014 4.72 IC50=19uM // 4o70.pdf (2RF) +4oyi 1.70 2014 4.72 IC50=19uM // 4oya.pdf (1VK) +4zw7 1.95 2016 4.72 Ki=19uM // 4zw3.pdf (4SZ) +5hjq 2.30 2016 4.72 Kd=19uM // 5hjq.pdf (I3P) +5m51 1.90 2016 4.72 IC50=19uM // 5m51.pdf (NU6) +5wlg 2.10 2017 4.72 Kd=19uM // 5wlg.pdf (9-mer) +6asz 1.52 2017 4.72 Kd=19uM // 5kog.pdf (6-mer) +6bed 2.75 2018 4.72 Kd=19uM // 6beb.pdf (RFP) +6bmx 2.42 2018 4.72 IC50=18.9uM // 6bmr.pdf (DYV) +6e49 2.90 2018 4.72 Kd=19uM // 6b8i.pdf (17-mer) +6g8q 1.85 2019 4.72 IC50=19uM // 6g6x.pdf (11-mer) +6n3e 1.89 2019 4.72 Kd=18.9uM // 6n3e.pdf (7-mer) +6pk7 3.10 2019 4.72 IC50=19.2uM // 6pk4.pdf (CTP) +6qqw 1.80 2019 4.72 Kd=19uM // 6qqw.pdf (JDQ) +1m51 2.25 2003 4.73 IC50=18.8uM // 1m51.pdf (TSX) +1v2o 1.62 2004 4.73 Ki=18.45uM // 1v2o.pdf (ANH) +1v2p 1.92 2004 4.73 Ki=18.45uM // 1v2p.pdf (ANH) +3vp4 2.45 2012 4.73 IC50=18.6uM // 3voz.pdf (BP9) +4ayu 1.50 2013 4.73 Kd=18.6uM // 4avt.pdf (N8P) +4e5j 2.35 2012 4.73 Ki=18.7uM // 4e5f.pdf (581) +5a3o 1.60 2015 4.73 Kd=18.5uM // 5a3o.pdf (DH6-MMA) +5dgj 1.00 2016 4.73 IC50=18.5uM // 5dg6.pdf (V64) +5dp5 2.03 2016 4.73 IC50=18.70uM // 5dp3.pdf (5E9) +5gmn 1.80 2017 4.73 Kd=18.8uM // 5gmm.pdf (949) +5mw6 1.65 2017 4.73 IC50=18648nM // 5mw2.pdf (RC0) +5zop 2.70 2018 4.73 Kd=18.8uM // 5zop.pdf (12-mer) +1br8 2.90 1998 4.74 Kd=18uM // 1br8.pdf (12-mer) +1bty 1.50 1995 4.74 Ki=18.4uM // 1bty.pdf (BEN) +1ce5 1.90 1999 4.74 Ki=18.4uM // 1ce5.pdf (BEN) +1qaq 2.80 2000 4.74 Ki=18uM // 1qaq.pdf (SFG) +1ru1 1.40 2004 4.74 Kd=18uM // 1ru1.pdf (APC) +1w4p 1.69 2005 4.74 Ki=18uM // 1w4p.pdf (UM3) +2e2p 2.00 2007 4.74 Ki=18uM // 2e2p.pdf (ADP) +2ov4 2.50 2007 4.74 Kd=18uM // 2ov4.pdf (AQP) +2uxu 2.30 2007 4.74 Kd=18uM // 2uxh.pdf (NAR) +2vd4 1.90 2008 4.74 IC50=18uM // 2vd4.pdf (P21) +2w68 2.50 2008 4.74 Kd=18uM // 2w68.pdf (3-mer) +2wa4 2.50 2010 4.74 IC50=18uM // 2w0x.pdf (069) +2wyi 2.60 2010 4.74 Ki=18uM // 2wyi.pdf (SWA) +2xg3 1.20 2010 4.74 Kd=18.2uM // 2xg3.pdf (3-mer) +2xzg 1.70 2011 4.74 IC50=18uM // 2xzg.pdf (VH1) +3dnt 1.66 2009 4.74 Kd=18uM // 3dnt.pdf (ATP) +3erk 2.10 1999 4.74 IC50=18uM // 3erk.pdf (SB4) +3f3u 2.50 2009 4.74 Kd=18uM // 3f3t.pdf (1AW) +3g3d 1.70 2009 4.74 Ki=18.2uM // 3g3d.pdf (5FU) +3gxt 2.70 2009 4.74 Ki=18uM // 3gxt.pdf (NOJ) +3hg1 3.00 2009 4.74 Kd=18uM // 3hg1.pdf (10-mer) +3jqg 1.90 2009 4.74 Ki=18uM // 3bmc.pdf (AX6) +3kfn 1.77 2010 4.74 IC50=18uM // 3kfn.pdf (3TL) +3lcv 2.00 2010 4.74 Kd=18uM // 3lcu.pdf (SAM) +3llm 2.80 2010 4.74 Kd=18uM // 3llm.pdf (ADP) +3puk 3.05 2011 4.74 Kd=18uM // 3puj.pdf (10-mer) +3qs8 2.00 2012 4.74 Ki=18uM // 3qqs.pdf (17D) +3rl7 2.30 2011 4.74 Kd=18.2uM // 3rl7.pdf (11-mer) +3ud7 2.80 2012 4.74 Kd=18.1uM // 3ud7.pdf (GNS-IDY) +3zmz 3.00 2013 4.74 Ki=18uM // 3zms.pdf (6-mer) +4cfm 2.85 2014 4.74 IC50=18.2uM // 4cfm.pdf (4QE) +4ih6 2.20 2013 4.74 Kd=18uM // 4ih5.pdf (1EP) +4jfi 1.05 2013 4.74 Ki=18.1uM // 4jfi.pdf (1KT) +4jxs 1.90 2014 4.74 Ki=18uM // 4jxs.pdf (18U) +4kyk 2.00 2013 4.74 Ki=18uM // 4kyh.pdf (IMN) +4m5m 1.12 2014 4.74 Kd=18uM // 4m5g.pdf (DX4) +4nxq 2.10 2015 4.74 Kd=18uM // 4nxq.pdf (8-mer) +4o71 1.36 2014 4.74 IC50=18uM // 4o70.pdf (CPB) +4w55 1.64 2015 4.74 Kd=18uM // 4w52.pdf (3H0) +5ful 1.89 2016 4.74 IC50=18.3uM // 5fub.pdf (SAH) +5fum 2.50 2016 4.74 IC50=18uM // 5fum.pdf (SOF) +5k03 1.81 2016 4.74 Kd=18uM // 5k03.pdf (6P4) +5ov8 1.80 2018 4.74 Kd=18uM // 5mwg.pdf (AXN) +5w0l 1.55 2018 4.74 IC50=18uM // 5w0f.pdf (9U7) +5zmq 1.99 2018 4.74 IC50=18.4uM // 5zmq.pdf (4-mer) +6buv 1.86 2018 4.74 IC50=18uM // 6buv.pdf (E9A) +6dub 1.20 2018 4.74 Kd=18uM // 5ubb.pdf (6-mer) +6eq5 1.80 2018 4.74 Kd=18uM // 6eq2.pdf (AX7) +6fse 2.70 2018 4.74 Kd=18uM // 6fsd.pdf (E5K) +6i78 1.15 2019 4.74 Kd=18uM // 6i74.pdf (H5H) +6pf6 2.50 2019 4.74 IC50=18uM // 6pf3.pdf (OEJ) +6seo 2.55 2019 4.74 Kd=18uM // 6sen.pdf (18-mer) +6szp 1.76 2019 4.74 Ki=18uM // 6szp.pdf (M3B) +6t1j 1.97 2019 4.74 Kd=18.1uM // 6t1i.pdf (M7T) +3g2j 2.14 2010 4.75 Ki=17.9uM // 3g2j.pdf (9GP) +3nim 2.00 2010 4.75 Kd=17.7uM // 3nih.pdf (4-mer) +3vw2 2.34 2013 4.75 Kd=17.9uM // 3vvy.pdf (BER) +4ds1 1.85 2012 4.75 Kd=17.9uM // 4ds1.pdf (11-mer) +4mnx 1.85 2014 4.75 Ki=17.73uM // 4mnv.pdf (14-mer) +5lcf 1.86 2017 4.75 IC50=17.8uM // 5lca.pdf (6TJ) +5yz7 1.90 2018 4.75 IC50=17.8uM // 5yz7.pdf (94X) +1q8t 2.00 2003 4.76 Kd=17.5uM // 1q8t.pdf (Y27) +2cgw 2.20 2006 4.76 IC50=17.3uM // 2cgw.pdf (3C3) +3acw 1.63 2010 4.76 Ki=17.5uM // 3acw.pdf (651) +3atl 1.74 2011 4.76 IC50=17.2uM // 3atl.pdf (BEN) +3hdk 1.80 2010 4.76 Kd=17.5uM // 3fsm.pdf (2NC) +3o5n 1.83 2011 4.76 Ki=17.2uM // 3o5n.pdf (BR0) +3rxe 1.70 2011 4.76 IC50=17.2uM // 3rxe.pdf (BEN) +3twv 2.30 2011 4.76 Kd=17.2uM // 3twr.pdf (16-mer) +4au7 2.07 2013 4.76 Kd=17.2uM // 4au7.pdf (SAH) +4cjn 1.95 2015 4.76 Kd=17.54uM // 4cjn.pdf (QNZ) +4oef 1.80 2014 4.76 Kd=17.5uM // 4oee.pdf (SGN-IDY) +4p7e 2.40 2014 4.76 IC50=17.5uM // 4p7e.pdf (2HB) +4uub 2.90 2014 4.76 Ki=17.2uM // 4utn.pdf (9-mer) +4wop 2.39 2015 4.76 Kd=17.2uM // 4wop.pdf (CTP) +4z8a 1.76 2015 4.76 Kd=17.3uM // 4z88.pdf (17-mer) +5bqg 1.44 2016 4.76 IC50=17.4uM // 5bqg.pdf (4UJ) +5lne 2.20 2016 4.76 Kd=17.43uM // 5lne.pdf (2-mer) +5lp6 2.90 2016 4.76 Kd=17.2uM // 5lp6.pdf (71P) +6c2x 2.60 2018 4.76 IC50=17.4uM // 6apz.pdf (EHV) +6g8j 1.47 2019 4.76 IC50=17.2uM // 6g6x.pdf (11-mer) +1h62 1.90 2001 4.77 Kd=17uM // 1h62.pdf (ANB) +1l5r 2.10 2002 4.77 Kd=17uM // 1l5r.pdf (RBF) +1pxi 1.95 2003 4.77 IC50=17uM // 1pxi.pdf (CK1) +1rti 3.00 1996 4.77 IC50=17uM // 1rti.pdf (HEF) +1str 1.80 1996 4.77 Kd=17uM // 1str.pdf (6-mer) +1uyk 2.00 2004 4.77 IC50=17.1uM // 1uyk.pdf (PUX) +2afw 1.56 2005 4.77 Ki=17uM // 2afw.pdf (AHN) +2b2v 2.65 2005 4.77 Kd=17uM // 2b2v.pdf (16-mer) +2b4l 2.00 2006 4.77 Kd=17uM // 2b4l.pdf (BET) +2chw 2.60 2006 4.77 IC50=17uM // 2chw.pdf (039) +2dua 2.00 2006 4.77 Ki=17uM // 2dua.pdf (OXL) +2f0z 2.80 2006 4.77 Ki=0.017mM // 2f0z.pdf (ZMR) +2qn1 2.40 2008 4.77 IC50=17uM // 2qn1.pdf (0AS) +2x4o 2.30 2010 4.77 IC50=17uM // 2x4n.pdf (9-mer) +2x4r 2.30 2010 4.77 IC50=17uM // 2x4n.pdf (9-mer) +2xk4 2.10 2010 4.77 IC50=16.9uM // 2xk3.pdf (OL2) +2y1n 2.00 2012 4.77 Kd=17uM // 2y1n.pdf (12-mer) +3abt 3.20 2010 4.77 Ki=17uM // 3abt.pdf (2PF) +3cyy 2.40 2008 4.77 Kd=16.8uM // 3cyy.pdf (9-mer) +3d50 1.79 2008 4.77 Ki=17uM // 3d4y.pdf (OEV) +3iqu 1.05 2010 4.77 Kd=17.0uM // 3iqj.pdf (6-mer) +3mkf 1.33 2010 4.77 Ki=17uM // 3mke.pdf (CZ7) +3rm9 2.10 2011 4.77 Kd=17uM // 3rm4.pdf (613) +3rqe 2.80 2011 4.77 Kd=17uM // 3rqe.pdf (14-mer) +3s1h 1.75 2012 4.77 IC50=17uM // 3qqk.pdf (56Z) +3t3i 2.65 2012 4.77 Ki=17.00uM // 3t3d.pdf (GPW) +3tiy 1.84 2012 4.77 IC50=17uM // 3ti1.pdf (TIY) +3vbx 2.03 2012 4.77 IC50=17uM // 3vbq.pdf (0FO) +3vv8 2.50 2012 4.77 IC50=17.1uM // 3vv6.pdf (B02) +4j09 1.90 2014 4.77 Kd=17uM // 4j09.pdf (6-mer) +4kax 1.85 2013 4.77 Kd=17uM // 4kax.pdf (GTP) +4kox 1.80 2013 4.77 Kd=16.9uM // 4klv.pdf (CLS) +4odp 1.75 2015 4.77 Kd=17.06uM // 4odk.pdf (16-mer) +4uoh 2.01 2014 4.77 Kd=17uM // 4uog.pdf (ADP) +5ccl 1.50 2015 4.77 IC50=17uM // 5ccl.pdf (4ZW) +5cwa 2.10 2015 4.77 IC50=17uM // 5cwa.pdf (0GA) +5ho7 3.00 2016 4.77 IC50=17uM // 5hkm.pdf (63L) +5iyy 1.60 2017 4.77 Kd=17uM // 5ijr.pdf (R40) +5mkr 1.87 2017 4.77 Ki=17uM // 5mkr.pdf (TI8) +5mks 1.99 2017 4.77 Ki=17uM // 5mkr.pdf (TI8) +5nxx 2.20 2018 4.77 Ki=17uM // 5nxx.pdf (3Q7) +5o0j 1.81 2018 4.77 Kd=16.85uM // 5o0j.pdf (8BR) +5o5a 1.60 2018 4.77 Kd=17uM // 5mwg.pdf (9LN) +5orj 1.99 2018 4.77 Kd=17uM // 5oqu.pdf (A4Q) +5vkf 2.75 2018 4.77 Kd=17uM // 5vh0.pdf (NPY) +5wbr 2.58 2017 4.77 IC50=16.79uM // 5wbm.pdf (A3Y) +5wqd 3.00 2017 4.77 Kd=17uM // 5wqd.pdf (16-mer) +5yba 2.06 2018 4.77 Kd=16.81uM // 5yba.pdf (8-mer) +6bj3 1.90 2018 4.77 Kd=17uM // 6bj2.pdf (9-mer) +6f8x 1.95 2018 4.77 IC50=17uM // 6f6u.pdf (D08) +6fgg 1.10 2018 4.77 Kd=17uM // 6fg6.pdf (D9B) +6mkw 2.32 2019 4.77 Kd=17uM // 6mku.pdf (HIS) +6prc 2.30 1999 4.77 IC50=17uM // 5prc.pdf (CEB) +6s7s 1.70 2019 4.77 IC50=17uM // 6s43.pdf (KZ8) +6t1l 2.00 2019 4.77 Kd=17.1uM // 6t1i.pdf (M7N) +2rr4 NMR 2010 4.78 Kd=16.7uM // 2rr4.pdf (10-mer) +4ad6 1.85 2013 4.78 Kd=16.7uM // 4ad6.pdf (GSY) +5obj 2.90 2017 4.78 Ki=16.5uM // 5obj.pdf (9QK) +5zuj 2.60 2018 4.78 Kd=16.5uM // 5zuj.pdf (15-mer) +6bd1 2.35 2018 4.78 Kd=16.5uM // 6bcr.pdf (14-mer) +6c9n 2.10 2019 4.78 IC50=16.5uM // 6c67.pdf (SGV) +6czc 2.30 2018 4.78 Kd=16.5uM // 6czc.pdf (TTP) +6fbw 1.45 2018 4.78 Kd=16.5uM // 6fau.pdf (8-mer) +1eed 2.00 1994 4.79 Ki=16.2uM // 1eed.pdf (0EO) +1oss 1.93 2003 4.79 Ki=16.4uM // 1oss.pdf (BEN) +2nsj 2.31 2007 4.79 Kd=16.3uM // 2nsh.pdf (C2R) +3eb1 2.40 2009 4.79 Ki=16.3uM // 3eax.pdf (LZQ) +3g2k 2.00 2010 4.79 Ki=16.1uM // 3g2k.pdf (SKY) +4as9 2.71 2013 4.79 Kd=16.3uM // 4as9.pdf (4QS) +4j8b 1.88 2013 4.79 Kd=16.1uM // 4j73.pdf (6-mer) +4k78 1.80 2014 4.79 Ki=16.2uM // 4joe.pdf (10-mer) +5fwa 1.80 2016 4.79 IC50=16.3uM // 5fub.pdf (J7C) +5k1f 1.94 2017 4.79 Ki=16.2uM // 5k1d.pdf (IMP) +5kgw 2.34 2016 4.79 IC50=16.1uM // 5kgw.pdf (7SK) +6kmj 1.40 2019 4.79 Kd=16.3uM // 6kmj.pdf (17-mer) +6qxj 1.70 2019 4.79 Kd=16.4uM // 6qxj.pdf (JKQ) +1azg NMR 1998 4.80 Kd=16uM // 1a0n.pdf (14-mer) +1bju 1.80 1998 4.80 Ki=16uM // 1bju.pdf (GP6) +1ghz 1.39 2002 4.80 Ki=16uM // 1ghz.pdf (120) +1qxy 1.04 2004 4.80 IC50=16uM // 1qxy.pdf (M2C) +1tsv 2.90 1996 4.80 Kd=16.0uM // 1tsv.pdf (UMP) +1ybg 2.60 2005 4.80 Ki=16uM // 1ybg.pdf (TAV) +2ly0 NMR 2013 4.80 IC50=16uM // 2ly0.pdf (A2Y) +2nta 2.10 2007 4.80 Ki=16uM // 2nt7.pdf (521) +2r1x 1.60 2008 4.80 Kd=16uM // 2r1w.pdf (2-mer) +2vwv 1.90 2008 4.80 IC50=16uM // 2vwu.pdf (7X3) +2y2j 2.06 2011 4.80 IC50=16uM // 2y2g.pdf (ZA4) +3bpc 1.85 2009 4.80 Kd=16uM // 3bpc.pdf (2-mer) +3dnd 2.26 2009 4.80 Ki=16uM // 3dnd.pdf (LL2) +3iiy 2.65 2009 4.80 Kd=16uM // 3iiw.pdf (11-mer) +3iu7 1.40 2010 4.80 IC50=16uM // 3iu7.pdf (FCD) +3kce 1.90 2009 4.80 IC50=16uM // 3kab.pdf (4BY) +3mlb 1.80 2010 4.80 IC50=16uM // 3mlb.pdf (LJZ) +3o2m 2.70 2011 4.80 Kd=16uM // 3o2m.pdf (46A) +3stj 2.60 2011 4.80 Kd=16uM // 3stj.pdf (7-mer) +4aq6 1.98 2013 4.80 Kd=15.8uM // 3zds.pdf (OMD) +4bde 2.55 2013 4.80 IC50=15.9uM // 4bda.pdf (CWS) +4de7 3.00 2012 4.80 Kd=16uM // 4de7.pdf (UDP) +4dhs 1.74 2013 4.80 IC50=16uM // 3t0l.pdf (Y03) +4dkt 2.98 2012 4.80 Ki=16uM // 4dkt.pdf (5-mer) +4llp 1.75 2014 4.80 Ki=16uM // 4lkq.pdf (4ZE) +4lzs 2.20 2014 4.80 Kd=16uM // 4lys.pdf (L46) +4m7x 1.42 2014 4.80 IC50=15.7uM // 4m7x.pdf (27Q) +4mk1 1.85 2013 4.80 IC50=16uM // 4ln7.pdf (27Y) +4pb2 2.30 2014 4.80 Kd=16uM // 4pb1.pdf (5UD) +5bpp 2.03 2016 4.80 IC50=15.86uM // 5bpp.pdf (A4Z) +5c6v 3.10 2015 4.80 IC50=16.0uM // 5c6v.pdf (11-mer) +5eko 2.00 2016 4.80 IC50=15785nM // 5ekn.pdf (N17) +5j3l 1.66 2017 4.80 Kd=16uM // 5ioy.pdf (6FR) +5jeo 1.72 2016 4.80 Kd=15.8uM // 5jek.pdf (19-mer) +5jq7 2.69 2016 4.80 Kd=16uM // 5jq3.pdf (T0R) +5jzi 2.50 2017 4.80 Kd=16uM // 5jzi.pdf (10-mer) +5k51 2.96 2016 4.80 Ki=15.8uM // 5jsq.pdf (6QD) +5kgx 2.67 2016 4.80 IC50=16uM // 5kgw.pdf (7SK) +6f6u 1.83 2018 4.80 IC50=16uM // 6f6u.pdf (CV8) +6f8v 1.85 2018 4.80 IC50=16uM // 6f6u.pdf (D0B) +6jap 1.77 2019 4.80 Kd=16.02uM // 6j9w.pdf (SUC) +6pf4 2.85 2019 4.80 IC50=16uM // 6pf3.pdf (OF7) +6qts 1.11 2019 4.80 Kd=16uM // 6qto.pdf (9-mer) +1b4d 2.00 1998 4.81 Ki=15.6uM // 1b4d.pdf (CRA) +1p5e 2.22 2003 4.81 IC50=15.6uM // 1p5e.pdf (TBS) +2cgx 2.20 2006 4.81 IC50=15.6uM // 2cgx.pdf (3D3) +4ago 1.45 2012 4.81 Kd=15.5uM // 4agl.pdf (P74) +4yzn 1.55 2015 4.81 IC50=15.4uM // 4yzm.pdf (4K5) +5cqj 2.15 2015 4.81 IC50=15.4uM // 5cqj.pdf (53Q) +5iaw 2.58 2017 4.81 IC50=15.44uM // 5iaw.pdf (10-mer) +5iy4 2.95 2016 4.81 Kd=15.55uM // 5iy4.pdf (16-mer) +6bcy 2.30 2018 4.81 Kd=15.5uM // 6bcr.pdf (13-mer) +6hah 1.45 2019 4.81 Kd=15.4uM // 6ha4.pdf (FWQ) +6p84 1.70 2019 4.81 Kd=15.6uM // 6p83.pdf (O3V) +1aid 2.20 1997 4.82 Ki=15uM // 1aid.pdf (THK) +1dud 2.30 1996 4.82 Ki=15uM // 1dud.pdf (DUD) +1f8e 1.40 2001 4.82 Ki=15uM // 1f8e.pdf (49A) +1njt 2.50 2003 4.82 IC50=15uM // 1njt.pdf (6-mer) +1uy9 2.00 2004 4.82 IC50=15.3uM // 1uy9.pdf (PU6) +1v1j 2.20 2005 4.82 Ki=15uM // 1v1j.pdf (FA3) +1xff 1.80 2004 4.82 Ki=15uM // 1xff.pdf (GLU) +1y3p 2.00 2005 4.82 Kd=15uM // 1y3p.pdf (4-mer) +1ya4 3.20 2005 4.82 Ki=15.2uM // 1ya4.pdf (CTX) +2a0t NMR 2005 4.82 Kd=15uM // 2a0t.pdf (10-mer) +2gl0 2.25 2006 4.82 Kd=15uM // 2gl0.pdf (ADN) +2gzl 2.50 2006 4.82 Kd=15uM // 2gzl.pdf (2AA) +2hb9 1.75 2007 4.82 IC50=15uM // 2fu7.pdf (L13) +2hr6 1.84 2007 4.82 Kd=15uM // 2hr6.pdf (DUD) +2ilp 1.90 2007 4.82 IC50=15uM // 2ilp.pdf (GB5) +2jal 1.90 2007 4.82 Ki=15uM // 2jal.pdf (YLL) +2l0i NMR 2010 4.82 Kd=15uM // 2l0i.pdf (14-mer) +2l11 NMR 2010 4.82 Kd=15uM // 2l11.pdf (15-mer) +2ms4 NMR 2015 4.82 Kd=15uM // 2ms4.pdf (9-mer) +2pwg 2.20 2007 4.82 Ki=15uM // 2pwd.pdf (CTS) +2xp8 2.10 2011 4.82 IC50=15uM // 2xp3.pdf (4FY) +2xqq 1.31 2011 4.82 Kd=15.2uM // 2xqq.pdf (7-mer) +2ypi 2.50 1991 4.82 Ki=15uM // 2ypi.pdf (PGA) +3ehw 1.80 2008 4.82 IC50=15.2uM // 3ehw.pdf (DUP) +3fbr 3.50 2009 4.82 Kd=15uM // 3dnt.pdf (9-mer) +3ft5 1.90 2009 4.82 IC50=15uM // 3ft5.pdf (MO8) +3h0v 2.24 2009 4.82 IC50=15uM // 3h0v.pdf (M2T) +3kmx 1.70 2010 4.82 Kd=15uM // 3kmx.pdf (G00) +3kqy 2.20 2010 4.82 Kd=15uM // 3kpj.pdf (ES0) +3lxo 1.55 2010 4.82 Kd=15uM // 3lxo.pdf (T3P) +3qqk 1.86 2012 4.82 IC50=15uM // 3qqk.pdf (X02) +3r88 1.73 2012 4.82 Ki=15uM // 3qqs.pdf (14F) +3unk 2.10 2012 4.82 IC50=15uM // 3unj.pdf (0BY) +3vd4 2.00 2012 4.82 Ki=0.015mM // 3vd4.pdf (IPT) +3wk5 2.77 2014 4.82 IC50=15uM // 3wk4.pdf (S0C) +4ciw 2.20 2014 4.82 Ki=15.0uM // 4civ.pdf (XH2) +4dht 1.80 2013 4.82 IC50=15uM // 3t0l.pdf (0KG) +4e5f 2.39 2012 4.82 IC50=15.0uM // 4e5f.pdf (0N7) +4e6c 2.39 2012 4.82 Kd=15uM // 4e6a.pdf (0O8) +4fys 2.01 2012 4.82 Kd=15uM // 4fyr.pdf (6-mer) +4hup 1.70 2012 4.82 IC50=15uM // 4huo.pdf (19M) +4ie5 1.95 2013 4.82 IC50=15uM // 4idz.pdf (MD6) +4ih3 2.49 2014 4.82 Ki=15.2uM // 4ih3.pdf (PDC) +4io6 1.60 2013 4.82 Kd=15.1uM // 4io2.pdf (MET) +4kwf 2.31 2014 4.82 Ki=15uM // 4kwf.pdf (3AK) +4pkr 2.20 2014 4.82 IC50=15.2uM // 4pkr.pdf (2ZL) +4pks 2.30 2014 4.82 IC50=15.2uM // 4pkr.pdf (30H) +4rlu 2.20 2015 4.82 Kd=15.2uM // 4rlj.pdf (HCC) +5ayf 2.01 2016 4.82 Ki=15uM // 5ayf.pdf (C7H) +5bnm 1.70 2016 4.82 IC50=15uM // 4z8d.pdf (4VK) +5d7x 1.35 2016 4.82 Kd=15uM // 5d7x.pdf (XZ8) +5ewa 2.30 2016 4.82 Ki=15uM // 5ev8.pdf (9BZ) +5lvf NMR 2017 4.82 Kd=15uM // 5lvf.pdf (16-mer) +5ocj 1.80 2018 4.82 IC50=15uM // 5ocj.pdf (9SW) +5orl 1.69 2017 4.82 Kd=15uM // 5orl.pdf (A4W) +5wej 1.95 2017 4.82 IC50=15.3uM // 5wej.pdf (V45) +6aox 2.10 2018 4.82 Kd=15uM // 6aox.pdf (TF0) +6as6 1.40 2018 4.82 IC50=15.2uM // 6apz.pdf (BSV) +6d17 1.45 2019 4.82 Ki=15.3uM // 6d15.pdf (VKE) +6eq6 2.00 2018 4.82 Kd=15uM // 6eq2.pdf (EV2) +6h2t 1.67 2018 4.82 Kd=15.2uM // 6h1u.pdf (GLU) +6nlj 1.65 2019 4.82 Kd=15uM // 6nlj.pdf (KTV) +6q35 1.40 2019 4.82 Ki=15uM // 6ibs.pdf (HD5) +6qlr 0.97 2019 4.82 Kd=15uM // 6qln.pdf (J4N) +6qri 2.40 2019 4.82 IC50=15.21uM // 6qri.pdf (CV9) +3a1s 1.50 2009 4.83 Kd=14.8uM // 3a1s.pdf (GDP) +3a1t 1.80 2009 4.83 Kd=14.8uM // 3a1s.pdf (GDP) +3cf9 2.60 2008 4.83 Ki=14.9uM // 3cf8.pdf (AGI) +3ds0 1.60 2008 4.83 Kd=14.9uM // 3ds0.pdf (12-mer) +4k6y 1.48 2014 4.83 Ki=14.8uM // 4joe.pdf (10-mer) +4nmo 1.40 2014 4.83 Kd=14.9uM // 4nmo.pdf (10-mer) +4pkt 2.40 2014 4.83 IC50=14.9uM // 4pkr.pdf (30O) +5dp6 3.01 2016 4.83 IC50=14.71uM // 5dp3.pdf (5EB) +5efa 1.90 2015 4.83 Kd=14.7uM // 5efa.pdf (MGT) +5vjp 1.98 2017 4.83 Ki=14.9uM // 5vjn.pdf (IR9) +1ftk 1.60 2000 4.84 IC50=14.5uM // 1ftk.pdf (KAI) +1nhw 2.35 2003 4.84 Ki=14.3uM // 1nhg.pdf (TCC) +1uyh 2.20 2004 4.84 IC50=14.3uM // 1uyh.pdf (PU0) +3r0y 1.65 2012 4.84 Kd=14.53uM // 3r0w.pdf (RSZ) +3vvy 1.63 2013 4.84 Kd=14.6uM // 3vvy.pdf (ET) +4aif 2.01 2013 4.84 Kd=14.4uM // 4aif.pdf (7-mer) +4ckj 1.65 2014 4.84 Kd=14.3uM // 4cki.pdf (ADN) +4kif 2.50 2014 4.84 Kd=14.6uM // 4kib.pdf (PPY) +4l7n 1.80 2014 4.84 IC50=14.4uM // 4l6z.pdf (1VB) +4m5j 1.70 2014 4.84 Kd=14.5uM // 4m5g.pdf (YH5) +4njd 2.50 2014 4.84 IC50=14.47uM // 4njd.pdf (NJD) +4uof 2.10 2014 4.84 Kd=14.6uM // 4uof.pdf (DAT) +4yje 1.90 2016 4.84 Kd=14.4uM // 4yje.pdf (11-mer) +5d1r 2.00 2015 4.84 Kd=14.4uM // 5d1r.pdf (56S) +5e1b 1.65 2015 4.84 Kd=14.3uM // 5e1b.pdf (6-mer) +5kv8 1.95 2017 4.84 IC50=14.5uM // 5kv8.pdf (6Y6) +5vwi 1.75 2017 4.84 Kd=14.5uM // 5vwi.pdf (8-mer) +5wyq 2.16 2017 4.84 Kd=14.4uM // 5wyq.pdf (SAM) +5xyx 2.61 2018 4.84 IC50=14.445uM // 5xyx.pdf (FTZ) +6gf3 2.40 2019 4.84 Ki=14.3uM // 6gf3.pdf (EX5) +6jfk 2.00 2019 4.84 Kd=14.4uM // 6jfk.pdf (GDP) +186l 1.80 1995 4.85 Kd=14uM // 186l.pdf (N4B) +1bux 2.80 1999 4.85 Kd=14uM // 1bux.pdf (PPS) +1c83 1.80 2000 4.85 Ki=14uM // 1c83.pdf (OAI) +1ecv 1.95 2000 4.85 Ki=14uM // 1ecv.pdf (878) +1jws 2.60 2003 4.85 Kd=14uM // 1jwm.pdf (13-mer) +1n51 2.30 2003 4.85 Ki=14uM // 1n51.pdf (4-mer) +1o2p 1.47 2003 4.85 Ki=14uM // 1o2p.pdf (972) +1qji 2.14 2000 4.85 Ki=14uM // 1qji.pdf (PKF) +1tkc 2.70 1994 4.85 Kd=14uM // 1tkc.pdf (M6T) +1uu7 1.90 2004 4.85 IC50=14uM // 1uu7.pdf (BI2) +1vkj 2.50 2004 4.85 Kd=14uM // 1vkj.pdf (A3P) +1xgi 1.96 2005 4.85 Ki=14uM // 1xgi.pdf (NST) +1ymx 1.70 2005 4.85 IC50=14.0uM // 1ymx.pdf (CFX) +2j4k 2.20 2007 4.85 Kd=14uM // 2j4k.pdf (U5P) +2j87 3.10 2006 4.85 IC50=14uM // 2j87.pdf (TTP) +2ow7 1.77 2008 4.85 IC50=0.014mM // 2ow6.pdf (NK2) +2p8o 1.50 2007 4.85 Ki=14uM // 2p8o.pdf (BVA) +2qwd 2.00 1998 4.85 Ki=14uM // 2qwd.pdf (4AM) +2r9x 1.90 2008 4.85 Ki=14uM // 2pu2.pdf (WH6) +2w4x 2.42 2009 4.85 Kd=14uM // 2w4x.pdf (STZ) +2ww2 1.90 2009 4.85 Ki=14uM // 2wvz.pdf (SWA) +3cj2 1.75 2008 4.85 Kd=14uM // 3ciz.pdf (SX3) +3f70 2.10 2009 4.85 Kd=14uM // 3f70.pdf (MLZ) +3h52 2.80 2009 4.85 Kd=14uM // 3h52.pdf (19-mer) +3ik1 2.25 2010 4.85 Ki=14uM // 3ik1.pdf (20C) +3k05 1.33 2010 4.85 Ki=14uM // 3k05.pdf (5-mer) +3kpw 2.40 2010 4.85 Kd=14uM // 3kpj.pdf (1SQ) +3kqa 2.25 2010 4.85 IC50=14uM // 3kqa.pdf (TR9) +3ohi 2.30 2011 4.85 Ki=14uM // 3ohi.pdf (HDX) +3qnd 2.40 2011 4.85 Kd=14uM // 3qnd.pdf (SIA) +3ru1 2.30 2011 4.85 Kd=14.2uM // 3rsv.pdf (3RU) +3rv7 2.50 2012 4.85 Ki=14uM // 3rv6.pdf (RVB) +3wp1 2.80 2014 4.85 Kd=14.1uM // 3wp0.pdf (17-mer) +3zyf 1.94 2011 4.85 Kd=14.1uM // 3zyb.pdf (147) +4fyh 2.44 2013 4.85 Ki~14uM // 4fyh.pdf (TR5) +4hpi 1.19 2013 4.85 Kd=14.2uM // 4hp0.pdf (3-mer) +4iic 1.90 2013 4.85 Ki=14uM // 4iic.pdf (IFM) +4ikn 1.85 2013 4.85 Kd=14uM // 4ikn.pdf (6-mer) +4j7e 1.63 2013 4.85 Kd=14uM // 4j7e.pdf (I29) +4lq9 2.04 2014 4.85 IC50=14uM // 4lq3.pdf (21D) +4nmt 1.40 2014 4.85 Kd=14.1uM // 4nmo.pdf (10-mer) +4ok6 2.40 2014 4.85 IC50=14uM // 4ojq.pdf (2T7) +4ovh 2.25 2014 4.85 Kd=14uM // 4ovf.pdf (2VE) +4q87 1.55 2015 4.85 Ki=14uM // 4q7p.pdf (4FH) +4w57 1.68 2015 4.85 Kd=14uM // 4w52.pdf (N4B) +4wmx 2.00 2015 4.85 Kd=14.1uM // 4wmr.pdf (3R7) +5abf 2.10 2015 4.85 Ki=14uM // 5abe.pdf (XRJ) +5efc 1.90 2015 4.85 Kd=14.1uM // 5efa.pdf (GTP) +5ewk 1.60 2016 4.85 Kd=14uM // 5ewk.pdf (P34) +5f90 1.64 2016 4.85 Kd=14uM // 5f8y.pdf (4-mer) +5fbe 1.43 2016 4.85 IC50=14uM // 5fah.pdf (5W5) +5jsg 2.50 2017 4.85 Kd=14.2uM // 5jsg.pdf (6P9) +5lyy 2.17 2016 4.85 IC50=14uM // 5lyy.pdf (7BJ) +5o1h 1.32 2018 4.85 Kd=14uM // 5o1a.pdf (9GN) +5u5l 2.55 2017 4.85 Kd=14uM // 5u5l.pdf (7VA) +5yc3 2.60 2018 4.85 Kd=14.2uM // 5yc3.pdf (9-mer) +6cq4 3.20 2018 4.85 IC50=14uM // 6cq0.pdf (F8P) +6dxg 1.91 2018 4.85 IC50=14uM // 6dxg.pdf (HGJ) +6eqa 3.16 2018 4.85 Kd=14.2uM // 6eqa.pdf (9-mer) +6gga 1.55 2019 4.85 Kd=14.2uM // 6gga.pdf (EY2) +6gpb 2.86 1992 4.85 Ki=14uM // 6gpb.pdf (H2P) +6m8e 2.00 2019 4.85 IC50=14uM // 6m8e.pdf (J8G) +6ox0 1.76 2019 4.85 Ki=14uM // 6ox0.pdf (SFG) +6qk8 2.92 2019 4.85 Kd=14uM // 6qk8.pdf (8-mer) +6qre 1.93 2019 4.85 Kd=14uM // 6qre.pdf (JCQ) +2brb 2.10 2005 4.86 Ki=13.7uM // 2brb.pdf (PFQ) +3g2i 2.00 2010 4.86 Ki=13.7uM // 3g2i.pdf (RUG) +5djr 2.40 2015 4.86 IC50=13.9uM // 5dgn.pdf (5BK) +5i40 1.04 2016 4.86 IC50=13.7uM // 5i1q.pdf (67N) +5myd 2.30 2017 4.86 IC50=13.9uM // 5myd.pdf (DUP) +5yfs 2.30 2018 4.86 Kd=13.8uM // 5yfj.pdf (RI2) +6afg 1.50 2018 4.86 Kd=13.7uM // 6af5.pdf (72V) +6gy5 1.09 2018 4.86 Kd=13.7uM // 6gy5.pdf (11-mer) +6jao 1.77 2019 4.86 Kd=13.8uM // 6j9w.pdf (PAL) +1zd5 2.60 2006 4.87 IC50=13.4uM // 1zd5.pdf (NC7) +2cgu 2.50 2006 4.87 IC50=13.4uM // 2cgu.pdf (3A3) +3hfv 2.60 2009 4.87 Ki=13.6uM // 3hfv.pdf (MTY) +3iw8 2.00 2009 4.87 Kd=13.4uM // 3iw5.pdf (HIZ) +3kjf 2.00 2010 4.87 Ki=13.4uM // 3kjf.pdf (B92) +3l3z 2.00 2010 4.87 IC50=13.6uM // 3l3x.pdf (12-mer) +4i2z 2.90 2013 4.87 Kd=13.5uM // 4i2w.pdf (10-mer) +4ipj 2.15 2013 4.87 Kd=13.5uM // 4ipi.pdf (LMR) +4os4 2.00 2014 4.87 Ki=13.6uM // 4os1.pdf (15-mer) +4q0k 1.34 2014 4.87 Kd=13.4uM // 4psb.pdf (GA3) +4rlw 2.20 2015 4.87 Kd=13.4uM // 4rlj.pdf (BUN) +4rra 1.70 2015 4.87 Kd=13.4uM // 4rr6.pdf (A3T) +4y3b 1.80 2015 4.87 Kd=13.4uM // 4y32.pdf (7-mer) +5knv 2.86 2017 4.87 Ki=13.4uM // 5knv.pdf (6W9) +6apu 1.84 2018 4.87 Ki=13.46uM // 6aps.pdf (3L6) +6max 1.42 2019 4.87 Kd=13.6uM // 6max.pdf (9TF) +2clx 1.80 2006 4.88 Ki=13.3uM // 2clx.pdf (F18) +2ylo 2.50 2011 4.88 IC50=13.1uM // 2ylo.pdf (YLO) +3exh 2.44 2008 4.88 Kd=13.1uM // 3exe.pdf (TPP) +3ij0 2.45 2009 4.88 Kd=13.2uM // 3iiw.pdf (11-mer) +3lp4 1.90 2010 4.88 Kd=13.1uM // 3lp4.pdf (LYS) +3pjt 2.52 2011 4.88 Kd=13.1uM // 3pjt.pdf (C2E) +3pju 2.50 2011 4.88 Kd=13.1uM // 3pjt.pdf (C2E) +4l7o 2.00 2014 4.88 IC50=13.2uM // 4l6z.pdf (1VD) +5alt 2.15 2015 4.88 IC50=13.1uM // 5ai0.pdf (9XZ) +5nwe 2.00 2018 4.88 Kd=13200nM // 5nwe.pdf (G39) +6clv 2.30 2018 4.88 Kd=13.3uM // 6clv.pdf (6MB) +6g6x 1.13 2019 4.88 Kd=13.3uM // 6g6x.pdf (11-mer) +6jon 2.34 2019 4.88 Kd=13.2uM // 6jon.pdf (DTP) +1h0w 2.10 2003 4.89 IC50=13uM // 1h0w.pdf (207) +1h61 1.40 2001 4.89 Kd=13uM // 1h61.pdf (PDN) +1h79 2.90 2002 4.89 Kd=13uM // 1h79.pdf (TTP) +1ilq NMR 1998 4.89 Ki=13uM // 1ilp.pdf (19-mer) +1p1q 2.00 2003 4.89 Kd=12.8uM // 1p1q.pdf (AMQ) +1pxj 2.30 2003 4.89 IC50=13uM // 1pxj.pdf (CK2) +1z6f 1.60 2005 4.89 Ki=13uM // 1z6f.pdf (BO9) +2aoc 1.30 2006 4.89 Ki=13.0uM // 2aoc.pdf (2NC) +2j77 2.10 2006 4.89 Kd=12.9uM // 2j77.pdf (NOJ) +2lsk NMR 2012 4.89 Kd=13uM // 2lsk.pdf (16-mer) +2vo5 2.30 2008 4.89 Ki=13uM // 2vjx.pdf (VBZ) +3cx9 2.80 2009 4.89 Kd=12.9uM // 3cx9.pdf (LPX) +3d4z 1.39 2008 4.89 Ki=13uM // 3d4y.pdf (GIM) +3hfz 2.90 2009 4.89 Ki=13uM // 3hfv.pdf (MTY) +3juk 2.30 2010 4.89 Kd=12.9uM // 3juk.pdf (UPG) +3m8u 1.85 2010 4.89 Kd=12.9uM // 3m8u.pdf (GDS) +3nij 2.10 2010 4.89 Kd=12.9uM // 3nih.pdf (4-mer) +3njq 2.00 2011 4.89 Kd=13uM // 3njq.pdf (NJQ) +3qs6 2.80 2011 4.89 Kd=12.8uM // 3qs4.pdf (TRP) +4cd1 2.00 2014 4.89 Ki=12.8uM // 4cd1.pdf (8E9) +4f14 1.20 2012 4.89 Kd=12.93uM // 4f14.pdf (13-mer) +4l9i 2.32 2014 4.89 Kd=13uM // 4l9i.pdf (8PR) +4o0j 2.05 2014 4.89 IC50=13uM // 4o0j.pdf (LF8) +4o7f 1.80 2014 4.89 IC50=13uM // 4o70.pdf (2RQ) +4pgh 2.80 2014 4.89 Kd=13uM // 4pgh.pdf (SAM) +4pnu 1.90 2014 4.89 Kd=13uM // 4ovf.pdf (2VD) +4qh8 1.90 2014 4.89 Kd=12.8uM // 4qh7.pdf (13-mer) +4wj7 2.75 2014 4.89 Kd=13uM // 4wj7.pdf (13-mer) +5hbn 1.60 2016 4.89 Kd=12.9uM // 5hbn.pdf (RPI) +5ier 2.01 2017 4.89 Kd~13uM // 5ier.pdf (3QZ) +5ii2 2.10 2016 4.89 Kd=12.9uM // 5hrv.pdf (LU2) +5ipc 1.30 2017 4.89 Kd=13uM // 5ipc.pdf (6CE) +5j7w 2.50 2016 4.89 Ki=13uM // 4o7u.pdf (MTX) +5ku3 1.14 2016 4.89 IC50=13uM // 5ktu.pdf (6XH) +5l3a 1.98 2016 4.89 Kd=13uM // 5l3a.pdf (6DP) +5m4u 2.20 2017 4.89 Ki=13uM // 5m44.pdf (7FC) +5o9o 1.90 2018 4.89 Kd=13.00uM // 5o9o.pdf (9PB) +5oha 1.55 2018 4.89 Kd=13uM // 5oha.pdf (9UW) +5prc 2.35 1999 4.89 IC50=13uM // 5prc.pdf (ATZ) +5z7b 2.10 2018 4.89 Kd=13uM // 5z7b.pdf (VNL) +6a05 2.20 2019 4.89 Kd=12.8uM // 6a03.pdf (1YD) +6a30 2.79 2019 4.89 Kd=12.9uM // 6a30.pdf (6-mer) +6am8 1.83 2018 4.89 Kd=13uM // 5vm5.pdf (TRP) +6cus NMR 2018 4.89 Kd=0.013mM // 6cus.pdf (IHP) +6i0k 1.64 2019 4.89 IC50=13uM // 6i0k.pdf (GZ8) +6i5g 2.00 2019 4.89 Ki=13.03uM // 6i5g.pdf (PTG) +6i68 1.85 2019 4.89 Kd=13uM // 6i41.pdf (9-mer) +6jdl 2.25 2019 4.89 Kd=13uM // 6j7e.pdf (AGS) +6qrc 1.73 2019 4.89 Kd=13uM // 6qrc.pdf (JFE) +3cf8 2.40 2008 4.90 Ki=12.7uM // 3cf8.pdf (QUE) +3k3j 2.00 2009 4.90 IC50>12.5uM // 3k3i.pdf (F4C) +3oui 1.70 2010 4.90 IC50=12.6uM // 3oui.pdf (42Z) +4a9i 2.25 2012 4.90 IC50=12.6uM // 4a9e.pdf (P9I) +4lil 2.60 2013 4.90 Kd=12.5uM // 4lik.pdf (UTP) +5npr 1.85 2018 4.90 Ki=12.5uM // 5npr.pdf (9-mer) +5wfc 2.28 2018 4.90 IC50=12.5uM // 5wf7.pdf (A97) +6fnx 1.19 2018 4.90 IC50=12.6uM // 6fnx.pdf (DYZ) +6i4x 2.69 2019 4.90 Kd=12.5uM // 6i4x.pdf (11-mer) +1km3 1.50 2002 4.91 Ki=12.4uM // 1km3.pdf (UP6) +1n0t 2.10 2003 4.91 IC50=12.2uM // 1n0t.pdf (AT1) +3ibc 2.75 2009 4.91 Ki=12.4uM // 3ibc.pdf (5-mer) +3juq 1.75 2009 4.91 Kd=12.4uM // 3jum.pdf (AJD&AKD) +3lpt 2.00 2010 4.91 IC50=12.2uM // 3lpt.pdf (723) +3nin 2.10 2010 4.91 Kd=12.4uM // 3nih.pdf (5-mer) +3rdv 1.75 2011 4.91 Kd=12.3uM // 3rdv.pdf (8-mer) +3t3d 2.50 2012 4.91 Ki=12.39uM // 3t3d.pdf (CJB) +3te5 2.50 2011 4.91 Kd=12.3uM // 3t4n.pdf (NAI) +4apo 1.90 2013 4.91 Kd=12.3uM // 4aif.pdf (6-mer) +4c0r 1.55 2013 4.91 Kd=12.2uM // 4c0r.pdf (GDS) +4rqi 2.44 2016 4.91 Kd=12.3uM // 4rqi.pdf (18-mer) +5l8a 1.57 2017 4.91 Ki=12.3uM // 5l87.pdf (6RB) +5xw6 3.10 2017 4.91 Kd=12.26uM // 5xw6.pdf (128) +6dgr 2.15 2019 4.91 Kd=12.3uM // 6dgl.pdf (GDY) +6iik 1.97 2018 4.91 IC50=12.25uM // 6iik.pdf (IU1) +1bzc 2.35 1999 4.92 Ki=12uM // 1bzc.pdf (TPI) +1e1v 1.95 2001 4.92 Ki=12uM // 1e1v.pdf (CMG) +1ff1 NMR 2000 4.92 Kd=12uM // 1f8h.pdf (11-mer) +1h1p 2.10 2002 4.92 Ki=12uM // 1h1p.pdf (CMG) +1h4n 2.00 1997 4.92 Ki=12uM // 1h4n.pdf (TRS) +1jqy 2.14 2002 4.92 Ki=12uM // 1jqy.pdf (A32) +1nlt 2.70 2004 4.92 Kd=12uM // 1nlt.pdf (7-mer) +1y2f 2.00 2005 4.92 Kd=12uM // 1y2f.pdf (WAI) +2a58 2.80 2005 4.92 Kd=12.0uM // 2a58.pdf (RBF) +2c93 2.20 2006 4.92 IC50=12uM // 2c93.pdf (C4M) +2ggb 2.13 2006 4.92 IC50=12uM // 2gg0.pdf (U17) +2haw 1.75 2006 4.92 Kd=12uM // 2haw.pdf (2PN) +2n06 NMR 2016 4.92 Kd=12.0uM // 2mwy.pdf (44Z) +2w70 1.77 2009 4.92 IC50=12.0uM // 2w6m.pdf (L22) +3azb 2.60 2012 4.92 IC50=12uM // 3az8.pdf (KM1) +3chd 2.00 2008 4.92 IC50=12uM // 3ch9.pdf (WRG) +3dgq 1.60 2009 4.92 IC50=12.0uM // 3dd3.pdf (EAA) +3eax 1.90 2009 4.92 Ki=12uM // 3eax.pdf (LZP) +3i6c 1.30 2010 4.92 Ki=12uM // 3i6c.pdf (GIA) +3k15 2.80 2010 4.92 Ki=12uM // 3k05.pdf (5-mer) +3ntp 1.76 2012 4.92 IC50=12uM // 3ntp.pdf (RZD) +3rv8 2.29 2012 4.92 Ki=12uM // 3rv6.pdf (RVC/VCE) +3rv9 2.14 2012 4.92 Ki=12uM // 3rv6.pdf (RVD) +3s00 1.80 2012 4.92 IC50=12uM // 3qqk.pdf (Z60) +3szb 1.51 2011 4.92 IC50=12uM // 3sz9.pdf (I1E) +3ukr 2.48 2013 4.92 IC50=12uM // 3ukr.pdf (CKH) +3vdc 2.55 2012 4.92 Ki=0.012mM // 3vd4.pdf (IPT) +4b81 2.80 2013 4.92 IC50=12uM // 4b7z.pdf (ZN4) +4c73 1.80 2013 4.92 Kd=12.1uM // 4c6u.pdf (TLH) +4g55 1.69 2012 4.92 IC50=12uM // 2xzg.pdf (VH2) +4j47 1.35 2013 4.92 Ki=12.02uM // 4j44.pdf (4-mer) +4n8d 1.65 2014 4.92 IC50=11.9uM // 4n8d.pdf (2KS) +4re9 2.91 2015 4.92 IC50=12.1uM // 4ifh.pdf (3M9) +4zlo 2.50 2015 4.92 IC50=12uM // 4zji.pdf (4PV) +5d3t 1.93 2016 4.92 Kd=12uM // 5d24.pdf (56Y) +5ehp 1.85 2016 4.92 IC50=12uM // 5ehp.pdf (5OA) +5evk 1.63 2016 4.92 Ki=12uM // 5ev8.pdf (3C7) +5ezg 1.84 2016 4.92 Kd=12uM // 5eyr.pdf (5T4) +5f1j 1.63 2016 4.92 Kd=12uM // 5eyr.pdf (5TO) +5gmi 2.71 2017 4.92 IC50=12uM // 5gmi.pdf (19-mer) +5lpl 1.65 2017 4.92 Kd=12uM // 5lpj.pdf (71X) +5m57 2.30 2016 4.92 IC50=12uM // 5m51.pdf (4SP) +5mxv 1.63 2017 4.92 IC50=12uM // 5mxv.pdf (K3T) +5otr 1.52 2018 4.92 Kd=12uM // 5oqu.pdf (AU8) +5u51 2.80 2017 4.92 Kd~12uM // 5u51.pdf (G4P) +5whc 2.55 2017 4.92 Kd~12uM // 5whc.pdf (AJJ) +5x79 1.90 2017 4.92 IC50=12uM // 5x79.pdf (GF5) +5yc4 2.70 2018 4.92 Kd=12.1uM // 5yc4.pdf (9-mer) +5ytu 1.90 2018 4.92 Kd=12uM // 5yto.pdf (5FW) +6bg3 1.05 2018 4.92 IC50=12uM // 6bg3.pdf (DOJ) +6bh3 1.70 2018 4.92 Kd>12uM // 6bgu.pdf (DQJ) +6dq4 1.39 2018 4.92 Kd=12uM // 6dq4.pdf (K0I) +6ful 1.65 2018 4.92 IC50=12uM // 6fuk.pdf (E7Z) +6hp0 1.88 2019 4.92 Ki=12uM // 6hp0.pdf (GJT) +6j0o 1.80 2019 4.92 Kd=11.9uM // 6j0o.pdf (XAF) +6pg9 1.75 2019 4.92 Kd=12uM // 6pg3.pdf (OH1) +6qqv 1.71 2019 4.92 Kd=12uM // 6qqv.pdf (JEW) +6r11 1.75 2019 4.92 Ki=12uM // 6r0q.pdf (JOB) +6r18 1.35 2019 4.92 Ki=12uM // 6r0q.pdf (JOQ) +6r1c 1.50 2019 4.92 Ki=12uM // 6r0q.pdf (JOW) +2wib 2.56 2010 4.93 Kd=11.8uM // 2wib.pdf (GDP) +2y7k 1.95 2011 4.93 Kd=11.80uM // 2y7k.pdf (SAL) +3iqj 1.15 2010 4.93 Kd=11.7uM // 3iqj.pdf (10-mer) +3uxk 2.20 2012 4.93 Ki=11.7uM // 3uxk.pdf (BHO) +3zmj 2.30 2013 4.93 IC50=11.71uM // 3zmh.pdf (L61) +4bdc 3.00 2013 4.93 IC50=11.7uM // 4bda.pdf (ODH) +4cxy 2.65 2014 4.93 IC50=11.8uM // 4cxy.pdf (DGR) +4ido 2.09 2013 4.93 Kd=11.63uM // 4idn.pdf (GDP) +4lc7 1.70 2013 4.93 IC50=11.8uM // 4lc7.pdf (1WP) +5t6j 1.75 2016 4.93 Kd=11.63uM // 5t51.pdf (13-mer) +6azl 2.48 2017 4.93 Kd=11.8uM // 6au5.pdf (11-mer) +1e2k 1.70 2000 4.94 Ki=11.4uM // 1e2k.pdf (TMC) +1r2b 2.20 2003 4.94 Kd=11.4uM // 1r2b.pdf (17-mer) +2gss 1.90 1997 4.94 Ki=11.5uM // 2gss.pdf (EAA) +2vd0 2.20 2008 4.94 IC50=11.6uM // 2vcq.pdf (D27) +2vo4 1.75 2008 4.94 Kd=11.6uM // 2vo4.pdf (4NM) +2vpe 1.70 2008 4.94 Kd=11.4uM // 2vp7.pdf (9-mer) +3dow 2.30 2009 4.94 Kd=11.5uM // 3dow.pdf (12-mer) +4dmw 2.50 2012 4.94 Kd=11.4uM // 4dmw.pdf (UDP) +4j5e .99 2014 4.94 IC50=11.4uM // 4j58.pdf (7B7) +4lbp 1.87 2013 4.94 Kd=11.4uM // 4lbp.pdf (1WG) +4mnv 1.80 2014 4.94 Ki=11.56uM // 4mnv.pdf (14-mer) +4nms 1.70 2014 4.94 Kd=11.4uM // 4nmo.pdf (10-mer) +4p4s 3.30 2014 4.94 Kd=11.5uM // 4p4s.pdf (GCP) +4qht 2.56 2014 4.94 Kd=11.5uM // 4qht.pdf (ANP) +4ts1 2.50 1989 4.94 Kd=11.6uM // 4ts1.pdf (TYR) +5f32 2.05 2016 4.94 IC50=11.5uM // 5f2s.pdf (5V7) +5h13 1.90 2017 4.94 IC50=11.58uM // 5h13.pdf (LQA) +5iee 1.92 2016 4.94 IC50=11.4uM // 5f0e.pdf (NOJ) +5yc2 2.70 2018 4.94 Kd=11.4uM // 5yc2.pdf (18-mer) +6f34 3.13 2018 4.94 IC50=11.4uM // 5oqt.pdf (ARG) +6hmg 1.27 2018 4.94 Kd=11.5uM // 6hmg.pdf (2-mer) +1jn4 1.80 2003 4.95 Ki=11.3uM // 1jn4.pdf (139) +2gh6 2.20 2007 4.95 IC50=11.19uM // 2gh6.pdf (CF3) +2x95 1.96 2010 4.95 Ki=11.3uM // 2x8y.pdf (X95) +2z50 2.01 2008 4.95 IC50=11.22uM // 2z4v.pdf (028) +3bpr 2.80 2008 4.95 IC50=11.3uM // 2p0c.pdf (OLP) +3mxr 1.30 2010 4.95 Ki=11.3uM // 3mke.pdf (CZ8) +3vp3 2.70 2012 4.95 IC50=11.1uM // 3voz.pdf (BP8) +4bup 2.17 2013 4.95 Kd=11.2uM // 4au7.pdf (SAM) +4cft 1.79 2014 4.95 Ki=11.16uM // 4cft.pdf (M48) +4civ 2.90 2014 4.95 Ki=11.2uM // 4civ.pdf (48P) +4f1q 2.80 2012 4.95 Kd=11.2uM // 4f0e.pdf (0RZ) +4nmv 1.40 2014 4.95 Kd=11.1uM // 4nmo.pdf (10-mer) +5gwy 2.85 2017 4.95 Ki=11.3uM // 5gwy.pdf (PRD) +5w7i 2.11 2017 4.95 Kd=11.2uM // 5w7i.pdf (10-mer) +5yz2 1.75 2018 4.95 Kd=11.3uM // 5yz2.pdf (AMP) +5zbz 1.31 2019 4.95 Kd=11.1uM // 5zbz.pdf (SAU) +6msn 1.59 2019 4.95 IC50=11.3uM // 6msn.pdf (JYD) +1ao0 2.80 1997 4.96 Kd=11.0uM // 1ao0.pdf (ADP) +1cea 2.06 1996 4.96 Kd=11uM // 1cea.pdf (ACA) +1dar 2.40 1996 4.96 Kd=11uM // 1dar.pdf (GDP) +1elr 1.90 2000 4.96 Kd=11uM // 1elr.pdf (6-mer) +1gj5 1.73 2002 4.96 Ki=11uM // 1gj5.pdf (130) +1nlp NMR 1997 4.96 Kd=11uM // 1nlp.pdf (8-mer) +1o5g 1.75 2004 4.96 Ki=11uM // 1o5g.pdf (CR9) +1pg2 1.75 2004 4.96 Kd=11uM // 1pg2.pdf (MET) +1pwq 3.52 2004 4.96 Ki=11uM // 1pwq.pdf (SD2) +1t3t 1.90 2004 4.96 Ki=11uM // 1t3t.pdf (ADP) +1tsy 2.20 1996 4.96 Kd=11.0uM // 1tsy.pdf (UMP) +1uz8 1.80 2004 4.96 Kd=11uM // 1uz8.pdf (3-mer) +2c6i 1.80 2005 4.96 IC50=11uM // 2c6i.pdf (DT1) +2pks 2.50 2008 4.96 IC50=11uM // 2pks.pdf (G44) +2vjx 1.85 2008 4.96 Ki=11uM // 2vjx.pdf (IFL) +2w67 2.25 2009 4.96 Ki=11uM // 2w66.pdf (F34) +2xsb 2.11 2011 4.96 IC50=11uM // 2xsb.pdf (GDL) +2yoh 1.60 2013 4.96 Ki=11uM // 2yof.pdf (WMJ) +3bxg 1.80 2008 4.96 Kd=10.98uM // 2okg.pdf (BG6) +3d67 3.40 2008 4.96 Ki=11uM // 3d67.pdf (GEM) +3hxf 1.90 2009 4.96 IC50=11uM // 3hxb.pdf (BD9) +3lbj 1.50 2010 4.96 Ki=11uM // 3lbj.pdf (WW8) +3m5a 1.75 2010 4.96 Kd=11uM // 3m53.pdf (11-mer) +3mmr 2.14 2010 4.96 Kd=11uM // 3mmr.pdf (ABH) +3n2e 2.53 2011 4.96 Kd=11uM // 3muf.pdf (OSA) +3n87 2.40 2011 4.96 Ki=11uM // 3n59.pdf (N87) +3udr 1.95 2012 4.96 IC50=11uM // 3udh.pdf (09F) +3unj 1.90 2012 4.96 IC50=11uM // 3unj.pdf (0BX) +3veh 2.00 2012 4.96 Ki=11uM // 3rv6.pdf (0GA) +3zsq 1.70 2012 4.96 Kd=10.9uM // 3zcm.pdf (O4N) +4c16 1.93 2014 4.96 Kd=11.04uM // 4c16.pdf (4-mer) +4j04 2.00 2013 4.96 IC50=11uM // 4iz0.pdf (1JF) +4jsa 1.50 2013 4.96 Ki=11uM // 4js6.pdf (FB2) +4k5l 1.91 2013 4.96 Ki=11uM // 4k3n.pdf (19N) +4lbl 1.58 2014 4.96 Kd=11uM // 4lbl.pdf (3-mer) +4oym 1.70 2014 4.96 IC50=11uM // 4oya.pdf (1ZC) +4pl5 3.40 2014 4.96 IC50=11uM // 4pl3.pdf (31L) +4qmx 1.88 2015 4.96 IC50=11uM // 4qml.pdf (H8H) +4rlt 2.05 2015 4.96 Kd=10.9uM // 4rlj.pdf (FSE) +5ajo 1.48 2015 4.96 Kd=11uM // 5ajn.pdf (17-mer) +5al3 1.75 2015 4.96 IC50=11uM // 5aku.pdf (TGW) +5cyv 1.52 2015 4.96 Kd=11uM // 5cyv.pdf (WCA) +5fjx 2.45 2015 4.96 Kd=11uM // 5fjw.pdf (8-mer) +5ioz 2.02 2017 4.96 Kd=11uM // 5ioy.pdf (6C4) +5k05 2.14 2016 4.96 IC50=11uM // 5k03.pdf (6P5) +5sxn 2.10 2016 4.96 IC50=11uM // 5koq.pdf (74U) +5sy2 2.25 2016 4.96 IC50=11uM // 5koq.pdf (74V) +5ti7 1.65 2017 4.96 IC50=11uM // 5ti2.pdf (7CQ) +5xiw 2.90 2018 4.96 Kd=11.03uM // 5xiw.pdf (LOC) +6gjw 1.90 2019 4.96 Kd=11uM // 6gjw.pdf (F2H) +6i77 1.22 2019 4.96 Kd=11uM // 6i74.pdf (H5Q) +6ibs 1.37 2019 4.96 Ki=11uM // 6ibs.pdf (HB8) +6jwa 1.78 2019 4.96 IC50=10.9uM // 6jwa.pdf (5ID) +6ob0 2.81 2019 4.96 Kd~11uM // 6oau.pdf (M3D) +6pf5 2.39 2019 4.96 IC50=11uM // 6pf3.pdf (OED) +6pg5 1.99 2019 4.96 Kd=11uM // 6pg3.pdf (OHV) +6pia 1.75 2019 4.96 Kd=11.0uM // 6phr.pdf (XS6) +6r0v 1.60 2019 4.96 Ki=11uM // 6r0q.pdf (JO2) +2ew6 2.20 2006 4.97 IC50=10.8uM // 2ew6.pdf (Y13) +2kaw NMR 2009 4.97 Ki=10.7uM // 2kaw.pdf (SUZ) +2wd7 1.90 2009 4.97 Ki=10.6uM // 2wd7.pdf (VGD) +3lle 1.85 2010 4.97 Kd=10.7uM // 3lk0.pdf (SGE) +3qbc 1.65 2012 4.97 Kd=10.8uM // 3qbc.pdf (B55) +3uik 2.70 2012 4.97 Kd=10.6uM // 3uig.pdf (10-mer) +3zn0 2.80 2013 4.97 Ki=10.7uM // 3zms.pdf (6-mer) +4c1c 1.18 2014 4.97 IC50=10.7uM // 4c1c.pdf (MCO) +4c3k 3.10 2014 4.97 Kd=10.6uM // 4c3k.pdf (ADP) +4e3g 1.55 2012 4.97 Ki=10.6uM // 4e3d.pdf (PHB) +4in9 1.55 2013 4.97 Ki=10.7uM // 4in9.pdf (4-mer) +4ozl 1.49 2014 4.97 Kd=10.6uM // 4ozj.pdf (AMP) +5le1 1.40 2017 4.97 IC50=10.6uM // 5lca.pdf (6UW) +6aoy 1.80 2018 4.97 Kd=10.6uM // 6aox.pdf (145) +6arm 1.50 2018 4.97 Kd=10.6uM // 6aox.pdf (145) +6drt 2.12 2018 4.97 Kd=10.7uM // 6drt.pdf (13-mer) +6f4x 1.69 2018 4.97 Kd=10.7uM // 6f4w.pdf (FMC) +6f9r 1.85 2018 4.97 Ki=10.6uM // 6f9r.pdf (D0W) +6haj 1.50 2019 4.97 Kd=10.6uM // 6ha4.pdf (EVB) +6kjf 2.40 2019 4.97 Kd=10.8uM // 6kjf.pdf (SIM) +6n92 1.70 2019 4.97 Ki=10.8uM // 6n92.pdf (KFV) +2gfa 2.10 2006 4.98 Kd=10.4uM // 2gfa.pdf (10-mer) +2h2h 2.20 2006 4.98 Kd=10.5uM // 2h2d.pdf (11-mer) +2rox 2.00 1997 4.98 IC50=10.5uM // 2rox.pdf (T44) +2vr3 1.95 2009 4.98 Kd=10.5uM // 2vr3.pdf (13-mer) +2w47 1.40 2009 4.98 Kd=10.5uM // 2vzq.pdf (UNF) +2y7w 2.89 2011 4.98 Kd=10.38uM // 2y7k.pdf (SAL) +4jfl 1.20 2013 4.98 Kd=10.5uM // 4jfi.pdf (1KY) +4mqp 1.83 2014 4.98 Ki=10.4uM // 4mqp.pdf (2B1) +4re2 2.00 2015 4.98 Ki=10.4uM // 4re2.pdf (MVL) +4wv6 1.75 2015 4.98 Kd=10.4uM // 4wv4.pdf (14-mer) +5dlv 2.00 2016 4.98 IC50=10.4uM // 5dlt.pdf (5D5) +6jof 2.20 2019 4.98 Kd=10.4uM // 5zhj.pdf (BWR) +1j4p NMR 2001 4.99 Kd=10.2uM // 1j4p.pdf (13-mer) +1k3n NMR 2001 4.99 Kd=10.2uM // 1k3n.pdf (13-mer) +3gjs 1.90 2009 4.99 Ki=10.2uM // 3gjq.pdf (5-mer) +3hrf 1.90 2009 4.99 Kd=10.3uM // 3hrc.pdf (P47) +3wp0 2.04 2014 4.99 Kd=10.2uM // 3wp0.pdf (15-mer) +4b12 1.79 2012 4.99 IC50=10.2uM // 4b10.pdf (C23) +4jht 1.18 2013 4.99 IC50=10.2uM // 4jht.pdf (8XQ) +4qc1 1.99 2014 4.99 Kd=10.35uM // 4q6f.pdf (11-mer) +4tsx 1.94 2014 4.99 Kd=10.3uM // 4tsx.pdf (LF0) +4w9d 2.20 2014 4.99 Kd=10.2uM // 4w9c.pdf (3JK) +4xqa 1.41 2015 4.99 Kd=10.3uM // 4k6t.pdf (423) +5gj9 2.10 2017 4.99 Kd=10.2uM // 5gj9.pdf (VGL) +5v8p 2.50 2017 4.99 Ki=10.2uM // 5v8p.pdf (90G) +6gnw 1.75 2018 4.99 Kd=10.20uM // 6gnm.pdf (F52) +6o68 2.78 2019 4.99 Kd=10.3uM // 6dgl.pdf (LO4) +6p85 1.90 2019 4.99 Kd=10.3uM // 6p83.pdf (O4V) +1c84 2.35 2000 5.00 Ki=9.9uM // 1c84.pdf (761) +1cp6 1.90 1999 5.00 Ki=10uM // 1cp6.pdf (BUB) +1f8a 1.84 2000 5.00 Kd=10uM // 1f8a.pdf (7-mer) +1fgi 2.50 1998 5.00 IC50=10uM // 1fgi.pdf (SU1) +1fv9 3.00 2000 5.00 IC50=10uM // 1fv9.pdf (172) +1gsf 2.70 1995 5.00 IC50~10uM // 1gsf.pdf (EAA) +1hlk 2.50 2001 5.00 Ki=10uM // 1hlk.pdf (113) +1hqf 2.90 2001 5.00 Ki=10uM // 1hqf.pdf (HAR) +1i6v 3.30 2001 5.00 Ki=10uM // 1i6v.pdf (RFP) +1ih0 NMR 2001 5.00 Kd=10uM // 1ih0.pdf (EMD) +1inf 2.40 1996 5.00 IC50=10uM // 1inf.pdf (ST4) +1jm4 NMR 2002 5.00 Kd=10uM // 1jm4.pdf (11-mer) +1jpl 2.40 2002 5.00 Kd=10uM // 1jpl.pdf (12-mer) +1kr3 2.50 2003 5.00 Ki=10uM // 1kr3.pdf (113) +1nc3 2.20 2003 5.00 Ki=10uM // 1nc3.pdf (FMC) +1nnb 2.80 1994 5.00 Ki=10uM // 1nnb.pdf (DAN) +1o35 1.41 2003 5.00 Ki=10uM // 1o35.pdf (802) +1oai 1.00 2003 5.00 Kd=10uM // 1oai.pdf (9-mer) +1pip 1.70 1993 5.00 Ki<10uM // 1pip.pdf (7-mer) +1ql7 2.10 2000 5.00 Kd=10uM // 1ql7.pdf (ZEN) +1r6z 2.80 2004 5.00 Kd>10uM // 1r6z.pdf (MAL) +1sbr 2.30 2004 5.00 Kd=10uM // 1sbr.pdf (VIB) +1sts 1.95 1996 5.00 Kd=10uM // 1sts.pdf (7-mer) +1uvu 2.80 1997 5.00 Ki=10uM // 1uvu.pdf (DCH) +1w2h 2.00 2005 5.00 Ki=10uM // 1w2h.pdf (ATM) +1yid 2.40 2005 5.00 Kd=10uM // 1yid.pdf (ATP) +1zhl 1.50 2005 5.00 Kd=9.9uM // 1zhk.pdf (13-mer) +2aig 2.60 1998 5.00 IC50=10uM // 2aig.pdf (0GR) +2bgd 2.40 2005 5.00 Kd<10uM // 2bgd.pdf (T1D) +2jqi NMR 2008 5.00 Kd=10uM // 2jqi.pdf (10-mer) +2kbs NMR 2009 5.00 Kd=10uM // 2kbr.pdf (8-mer) +2oiq 2.07 2007 5.00 Kd=10uM // 2oiq.pdf (STI) +2oym 1.86 2007 5.00 Ki=10uM // 2oyk.pdf (MNI) +2qcn 1.85 2007 5.00 IC50=10uM // 2qcd.pdf (U5P) +2vxn 0.82 2009 5.00 Kd=10uM // 2vxn.pdf (PGH) +2w6u 3.00 2009 5.00 Kd=10000nM // 2w16.pdf (7-mer) +2w76 2.80 2009 5.00 Kd=10000nM // 2w16.pdf (6-mer) +2y6c 1.70 2011 5.00 IC50=10uM // 2y6c.pdf (TQI) +3cfn 1.87 2009 5.00 Kd=10uM // 3cfn.pdf (2AN) +3d1g 1.64 2008 5.00 Ki=10uM // 3d1e.pdf (322) +3dkg 1.91 2009 5.00 Ki<10uM // 3dkc.pdf (SX8) +3dp1 2.30 2009 5.00 IC50=9.92uM // 3doy.pdf (2RB) +3dvp 2.50 2009 5.00 Kd=0.01mM // 3dvp.pdf (10-mer) +3ezr 1.90 2009 5.00 IC50=10uM // 3ezr.pdf (EZR) +3gbe 1.70 2009 5.00 Ki=10uM // 3gbd.pdf (NOJ) +3k02 1.55 2010 5.00 Kd=10.0uM // 3jyr.pdf (TXT) +3new 2.51 2010 5.00 Kd=10uM // 3new.pdf (3NE) +3omc 1.77 2010 5.00 Kd=10uM // 3omc.pdf (8-mer) +3p9m 2.00 2011 5.00 Kd=10uM // 3p9l.pdf (8-mer) +3pax 2.40 1998 5.00 IC50=10uM // 3pax.pdf (3MB) +3sv9 1.60 2012 5.00 Ki>10000nM // 3su0.pdf (SV6) +3ufa 1.80 2013 5.00 Ki=10uM // 3ufa.pdf (VPF) +3uii 2.60 2012 5.00 Kd=10.0uM // 3uig.pdf (10-mer) +3uqg 2.20 2012 5.00 Ki>10uM // 3sx9.pdf (B5A) +3vbv 2.08 2012 5.00 IC50=10uM // 3vbq.pdf (0FK) +4b78 1.50 2013 5.00 IC50=10uM // 4b70.pdf (KGG) +4cts 2.90 1984 5.00 Kd<10uM // 4cts.pdf (OAA) +4czs 1.73 2015 5.00 Kd=10.0uM // 4czs.pdf (5-mer) +4g11 3.40 2012 5.00 IC50>10000nM // 4g11.pdf (0W7) +4iu4 1.80 2013 5.00 Ki~10uM // 4iu0.pdf (S2C) +4lv4 2.08 2014 5.00 IC50=10uM // 4lv4.pdf (8HC) +4mdt 2.59 2013 5.00 Kd<10uM // 4mdt.pdf (24G) +4mw7 2.75 2014 5.00 IC50>10000nM // 4mvw.pdf (2EF) +4n5g 2.11 2014 5.00 IC50~10uM // 4n5g.pdf (K09) +4n8r 2.03 2014 5.00 IC50~10uM // 4n5g.pdf (K08) +4o62 1.78 2014 5.00 Kd=9.9uM // 4o62.pdf (11-mer) +4o7c 1.55 2014 5.00 IC50=10uM // 4o70.pdf (2RK) +4oi6 2.04 2014 5.00 Kd=10uM // 4oi6.pdf (CIT) +4p74 2.70 2014 5.00 IC50=10uM // 4p71.pdf (2U9) +4pnq 1.85 2014 5.00 IC50=10uM // 4pml.pdf (32X) +4rn1 2.18 2015 5.00 IC50~10000nM // 4rn0.pdf (L8G) +4u6c 1.91 2015 5.00 Ki=9.9uM // 4u1b.pdf (Q06) +4waf 2.39 2014 5.00 IC50>=10uM // 4waf.pdf (3K6) +4xbb 1.85 2015 5.00 IC50>10uM // 4xbb.pdf (3ZR) +4xoe 2.40 2016 5.00 Kd=9.9uM // 4xo8.pdf (KGM) +4xsx 3.71 2015 5.00 IC50~10uM // 4xsx.pdf (42S) +4xxh 2.40 2015 5.00 Kd=10uM // 1byk.pdf (T6P) +4zh2 4.20 2015 5.00 IC50=10uM // 4zh2.pdf (4OB) +4zsg 1.79 2016 5.00 IC50>10uM // 4zsg.pdf (4QX) +4zsl 2.25 2016 5.00 IC50>10uM // 4zsg.pdf (4QZ) +5aux 1.50 2015 5.00 IC50=10uM // 5aut.pdf (KMP) +5c7e 3.10 2015 5.00 IC50=10.0uM // 5c6v.pdf (11-mer) +5dl1 3.00 2015 5.00 IC50<10uM // 5dl1.pdf (5C2) +5evb 1.84 2016 5.00 Ki=10uM // 5ev8.pdf (3R9) +5evd 1.80 2016 5.00 Ki=10uM // 5ev8.pdf (VC2) +5itp 1.85 2016 5.00 Kd=9.9uM // 5ito.pdf (6DB) +5iui 1.88 2016 5.00 IC50>10000nM // 5iug.pdf (45Q) +5lj2 1.19 2016 5.00 IC50=10uM // 5lj0.pdf (6XW) +5lpj 1.65 2017 5.00 Kd=10.1uM // 5lpj.pdf (XDM) +5myl 1.72 2017 5.00 IC50=9.9uM // 5mxv.pdf (Q2N) +5nkk 2.64 2017 5.00 Kd=10uM // 5nkk.pdf (GDP) +5nq5 2.85 2018 5.00 IC50=10uM // 5nq5.pdf (952) +5o3r 1.90 2018 5.00 Kd=10.1uM // 5o3q.pdf (AMP) +5wi1 1.99 2018 5.00 IC50=10uM // 5wi0.pdf (AOY) +5x54 2.30 2017 5.00 Kd=10uM // 5x54.pdf (5-mer) +5yft 2.21 2018 5.00 Kd=10uM // 5yfj.pdf (RI2) +5zgg NMR 2019 5.00 IC50=10uM // 5zgg.pdf (9F6) +5zhj 1.75 2019 5.00 Kd=10.1uM // 5zhj.pdf (SAH) +6axj 2.38 2017 5.00 Kd=10uM // 6axj.pdf (11-mer) +6bto 2.05 2018 5.00 IC50>10000nM // 6bsl.pdf (E8P) +6ft7 2.02 2018 5.00 IC50>10uM // 6ft7.pdf (E6Q) +6g7f 2.70 2018 5.00 IC50=10.1uM // 6g7f.pdf (EPW) +6g8l 1.37 2019 5.00 IC50=10uM // 6g6x.pdf (11-mer) +6huv 3.10 2019 5.00 IC50>10uM // 6htb.pdf (GT8) +6qh9 2.27 2019 5.00 IC50=10uM // 6qh9.pdf (J2N) +6qrg 1.84 2019 5.00 Kd=10uM // 6qrg.pdf (JET) +1ppi 2.20 1995 5.01 Ki=9.7uM // 1ppi.pdf (4-mer) +2glp 2.42 2007 5.01 Ki=9.7uM // 2gll.pdf (BDE) +2i1r 2.20 2006 5.01 IC50=9.7uM // 2i1r.pdf (VXR) +3ads 2.25 2010 5.01 Kd=9.73uM // 3ads.pdf (IMN) +3mxs 1.24 2010 5.01 Ki=9.8uM // 3mke.pdf (CZ9) +3tfk 2.75 2011 5.01 Kd=9.7uM // 3tf7.pdf (9-mer) +3uda 2.51 2012 5.01 Kd=9.71uM // 3ud7.pdf (SUS-IDY) +4agq 1.42 2012 5.01 Kd=9.7uM // 4agl.pdf (P96) +4btb 1.90 2013 5.01 Kd=9.8uM // 4bt9.pdf (9-mer) +4dds 1.36 2012 5.01 Ki=9.7uM // 4dds.pdf (0J7) +4m5g 1.31 2014 5.01 Kd=9.7uM // 4m5g.pdf (YH1) +4qz4 3.00 2015 5.01 IC50=9.830uM // 4qux.pdf (04C) +4u4x 1.56 2014 5.01 Kd=9.8uM // 4u4s.pdf (3C2) +4uzh 2.00 2014 5.01 IC50=9800nM // 4uyn.pdf (JVE) +4yyl 1.91 2015 5.01 IC50=9.7uM // 4yyl.pdf (4KN) +5am2 1.70 2015 5.01 IC50=9.685uM // 5ai0.pdf (KUF) +5fom 2.10 2016 5.01 Kd=9.8uM // 5fog.pdf (A2H) +5ick 2.47 2017 5.01 IC50=9.786uM // 5iaw.pdf (11-mer) +5oa2 2.15 2018 5.01 Kd=9.80uM // 5o9o.pdf (9PW) +6g2e 1.85 2019 5.01 Kd=9.7uM // 6g24.pdf (EHH) +6njz 1.90 2019 5.01 Kd=9800nM // 6njz.pdf (17-mer) +6p89 1.40 2019 5.01 Kd=9.77uM // 6p83.pdf (O4A) +1fsg 1.05 2000 5.02 IC50=9.5uM // 1fsg.pdf (9DG) +1u9l 1.90 2004 5.02 Kd=9.6uM // 1u9l.pdf (13-mer) +2cct 2.30 2006 5.02 IC50=9.5uM // 2cct.pdf (2E1) +2d0k 1.90 2006 5.02 Kd=9.51uM // 2d0k.pdf (FOL) +2m3m NMR 2013 5.02 Kd=9.63uM // 2m3m.pdf (11-mer) +2or4 1.62 2007 5.02 IC50=9.5uM // 2or4.pdf (QUS) +2wji 1.90 2009 5.02 Kd=9.6uM // 2wjg.pdf (GNP) +2xbp 1.20 2010 5.02 Kd=9.6uM // 2xbp.pdf (ATP) +3bgc 1.80 2008 5.02 Ki=9.6uM // 3bgb.pdf (LJH) +3smq 2.00 2011 5.02 Kd=9.5uM // 3smq.pdf (TDU) +3usx 2.28 2012 5.02 Kd=9.53uM // 3t2v.pdf (MYR) +4dow 1.95 2012 5.02 Kd=9.6uM // 4dow.pdf (12-mer) +4est 1.78 1992 5.02 Ki=9.5uM // 4est.pdf (5-mer) +4l7r 2.20 2014 5.02 IC50=9.6uM // 4l6z.pdf (M00) +4mz6 1.88 2013 5.02 Kd=9.62uM // 4mz6.pdf (13-mer) +4nro 2.30 2014 5.02 Kd~9.6uM // 4nro.pdf (AKG) +4rlk 1.24 2014 5.02 IC50=9.5uM // 4rlk.pdf (E91) +4rll 1.85 2014 5.02 IC50=9.5uM // 4rlk.pdf (E91) +4u70 1.60 2015 5.02 Ki=9.5uM // 4u1b.pdf (Q04) +4w4s 2.00 2015 5.02 IC50=9.5uM // 4w4s.pdf (B29) +4w9l 2.20 2014 5.02 Kd=9.52uM // 4w9c.pdf (3JJ) +5d1s 2.10 2015 5.02 IC50=9.6uM // 4wf6.pdf (56Q) +5du6 2.61 2016 5.02 Kd=9.6uM // 5dtw.pdf (G59) +5ff6 2.50 2016 5.02 Kd=9.5uM // 5ff6.pdf (12-mer) +5iok 2.22 2016 5.02 Kd=9.5uM // 5iok.pdf (8-mer) +6hbm 2.76 2019 5.02 Kd=9.6uM // 6hbd.pdf (GZL) +6hgf 1.65 2019 5.02 Kd=9.6uM // 6hgd.pdf (HCY) +1i1e 2.50 2001 5.03 Kd=9.4uM // 1i1e.pdf (DM2) +2qt5 2.30 2008 5.03 Kd=9.4uM // 2qt5.pdf (9-mer) +3aje 1.80 2011 5.03 Kd=9.3uM // 3aje.pdf (THR) +3rdh 2.39 2011 5.03 IC50=9.3uM // 3rdh.pdf (3RD) +4io5 1.72 2013 5.03 Kd=9.27uM // 4io2.pdf (ALA) +4jjq 1.95 2013 5.03 Kd=9.4uM // 4jjq.pdf (10-mer) +4np9 1.92 2013 5.03 Kd=9.4uM // 4np9.pdf (I3P) +4rcg 2.60 2015 5.03 Kd=9.3uM // 4r43.pdf (GDP) +4trz 3.25 2015 5.03 IC50=9.4uM // 4trw.pdf (4-mer) +4y6s 2.10 2015 5.03 IC50=9.3uM // 4y67.pdf (48S) +4y7r 1.90 2015 5.03 Kd=9.3uM // 4y7r.pdf (8-mer) +4yat 2.18 2015 5.03 IC50=9.3uM // 4yab.pdf (4A8) +5huy 1.98 2016 5.03 Kd=9.4uM // 5huw.pdf (12-mer) +5mlw 2.45 2017 5.03 Kd=9.24uM // 5mlo.pdf (11-mer) +5mrm 1.80 2017 5.03 Kd=9.3uM // 5mrm.pdf (Q9T) +5n3y 1.34 2017 5.03 Kd=9.32uM // 5mnr.pdf (8L2) +5nyz 2.50 2017 5.03 Kd=9.4uM // 5nyz.pdf (DUP) +5nz2 2.85 2017 5.03 Kd=9.4uM // 5nyz.pdf (DUP) +5wio 2.52 2017 5.03 Kd=9.3uM // 5wic.pdf (XXE) +5x4p 2.06 2017 5.03 Kd=9.3uM // 5x4m.pdf (7ZO) +6b27 1.73 2017 5.03 Kd=9.3uM // 6b27.pdf (14-mer) +6bhd 1.25 2017 5.03 Kd=9.3uM // 6bhd.pdf (18-mer) +6emu 2.30 2018 5.03 Kd=9.4uM // 6emu.pdf (SAM) +6fby 1.50 2018 5.03 Kd=9.3uM // 6fau.pdf (8-mer) +6fmi 2.80 2018 5.03 Kd=9.4uM // 6fmi.pdf (DV2) +6mo7 1.85 2019 5.03 IC50=9376nM // 6mo7.pdf (JWA) +1m5d 1.73 2002 5.04 IC50=9.2uM // 1m5d.pdf (BRH) +1mfa 1.70 1994 5.04 Kd=9.1uM // 1mfa.pdf (3-mer) +2h2g 1.63 2006 5.04 Kd=9.2uM // 2h2d.pdf (11-mer) +2jmj NMR 2007 5.04 Kd=9.1uM // 2jmj.pdf (10-mer) +2oht 2.30 2007 5.04 IC50=9.1uM // 2ohp.pdf (IP6) +2w85 NMR 2009 5.04 Kd=9.17uM // 2w85.pdf (12-mer) +2wmv 2.01 2009 5.04 IC50=9.2uM // 2wmq.pdf (ZYV) +3tz0 2.50 2012 5.04 Kd=9.2uM // 3tz0.pdf (03H) +3v4j 2.04 2012 5.04 IC50=9.1uM // 3v4j.pdf (PQR) +4dgr 1.55 2012 5.04 IC50=9.1uM // 4dgr.pdf (3LV) +4jaz 2.85 2014 5.04 Kd=9.17uM // 4jaz.pdf (STL) +4jym 1.35 2013 5.04 Kd=9.05uM // 4jym.pdf (KKN) +4lk7 1.76 2013 5.04 Kd=9.1uM // 4ljh.pdf (2-mer) +4lph 2.30 2014 5.04 Kd=9.2uM // 4lpg.pdf (YL3) +4uu5 1.23 2015 5.04 Kd=9.2uM // 4uu5.pdf (17-mer) +4yp1 2.65 2015 5.04 Kd=9.1uM // 4yp1.pdf (2BA) +4yuz 1.97 2015 5.04 IC50=9.1uM // 4yuz.pdf (4JV) +4z7n 2.60 2015 5.04 Kd=9.03uM // 4z7n.pdf (4-mer) +4z7o 2.85 2016 5.04 Kd=9.03uM // 4z7o.pdf (4-mer) +5d3n 2.15 2016 5.04 Kd=9.2uM // 5d24.pdf (L40) +5f25 1.68 2016 5.04 Kd=9.1uM // 5eu1.pdf (5TU) +5loh 3.10 2016 5.04 IC50=9.1uM // 5loh.pdf (STU) +5lyn 2.00 2017 5.04 Kd=9.04uM // 5lyn.pdf (7-mer) +5ovp 1.50 2018 5.04 Kd=9.1uM // 5ovc.pdf (7-mer) +5xyy 1.70 2018 5.04 IC50=9.221uM // 5xyx.pdf (P0F) +6ajv 1.45 2019 5.04 Kd=9.1uM // 6ajv.pdf (HCC) +6ajx 1.89 2019 5.04 Kd=9.1uM // 6ajv.pdf (HCC) +6ayn 2.48 2017 5.04 Kd=9.2uM // 6au5.pdf (11-mer) +6cyi 1.76 2019 5.04 Kd=9.1uM // 6cyg.pdf (N5O) +6j7e 2.40 2019 5.04 Kd=9.2uM // 6j7e.pdf (AGS) +1dgm 1.80 2000 5.05 Ki=8.9uM // 1dgm.pdf (ADN) +1fkw 2.40 1996 5.05 Ki=9uM // 1fkw.pdf (PUR) +1gi8 1.75 2002 5.05 Ki=8.9uM // 1gi8.pdf (BMZ) +1qxk 2.30 2003 5.05 Ki=9.0uM // 1qxk.pdf (429) +1uu8 2.50 2004 5.05 IC50=9uM // 1uu8.pdf (BI1) +2brc 1.60 2005 5.05 IC50=8.9uM // 2brc.pdf (CT5) +2n9e NMR 2016 5.05 Kd=9uM // 2n9e.pdf (15-mer) +3aau 1.80 2010 5.05 Ki=9.0uM // 3aas.pdf (GZC) +3fpm 3.30 2009 5.05 IC50=8.9uM // 3fpm.pdf (793) +3hxd 1.95 2009 5.05 IC50=9uM // 3hxb.pdf (BD7) +3s2o 2.60 2011 5.05 IC50=8.9uM // 3msj.pdf (EV6) +3s76 1.60 2011 5.05 Kd=9000nM // 3s71.pdf (EVH) +3sxu 1.85 2011 5.05 Kd=8.9uM // 3sxu.pdf (5-mer) +3uzd 1.86 2012 5.05 Kd=9uM // 3uxg.pdf (17-mer) +3zjc 3.15 2013 5.05 Kd=9uM // 3zjc.pdf (GNP) +4c94 3.00 2013 5.05 Kd=8.9uM // 4c94.pdf (KXN) +4euo 1.28 2012 5.05 Kd=9uM // 4euo.pdf (ABU) +4fmq 2.10 2012 5.05 Kd=9uM // 2xrw.pdf (17-mer) +4ie7 2.60 2013 5.05 IC50=9.0uM // 4idz.pdf (RHN) +4kvm 2.60 2013 5.05 Ki=8.9uM // 4kvm.pdf (5-mer) +4oct 2.28 2014 5.05 Kd=9uM // 4o61.pdf (AKG) +4oeg 1.60 2014 5.05 Kd=9.01uM // 4oee.pdf (SUS-IDY) +4pnw 2.00 2014 5.05 Kd=9uM // 4ovf.pdf (2VM) +4rqv 1.50 2014 5.05 Kd=9uM // 4rqk.pdf (R2S) +4wci 1.65 2015 5.05 Kd=8.9uM // 4wci.pdf (16-mer) +4y2y 2.30 2015 5.05 IC50=9uM // 4y2j.pdf (49Z) +4yzu 1.41 2015 5.05 Ki=9uM // 4yzu.pdf (4K6) +5acx 1.80 2015 5.05 Kd=9uM // 5acw.pdf (WL3) +5auw 1.50 2015 5.05 IC50=8.9uM // 5aut.pdf (QUE) +5f29 1.82 2017 5.05 Kd~9uM // 5f29.pdf (2BA) +5i3a 2.20 2016 5.05 Kd=9uM // 5i38.pdf (HQE) +5lb7 1.50 2017 5.05 Kd=9uM // 5lb7.pdf (9-mer) +5nxy 1.90 2018 5.05 Ki=9uM // 5nxx.pdf (1Y8) +5ok6 1.30 2018 5.05 Kd=8.86uM // 5ok6.pdf (14-mer) +5xhs 2.19 2018 5.05 Kd=9.01uM // 5xhs.pdf (3-mer) +5xvk 1.88 2017 5.05 IC50=9uM // 5xvk.pdf (8GC) +5xvq 2.29 2017 5.05 IC50=9uM // 5xvk.pdf (8GC) +6agp NMR 2019 5.05 Kd=8.9uM // 6agp.pdf (MG) +6b67 2.20 2018 5.05 Kd=8.9uM // 6b67.pdf (7-mer) +6bmi 3.90 2018 5.05 Kd=9uM // 6bat.pdf (SER) +6d50 2.50 2018 5.05 Kd=9uM // 6d41.pdf (GCB) +6da1 2.00 2019 5.05 Kd=9uM // 6da1.pdf (17-mer) +6dat 2.35 2019 5.05 Kd=9uM // 6da1.pdf (17-mer) +6eww 2.68 2017 5.05 Kd=9uM // 6eww.pdf (8-mer) +6exi 1.92 2018 5.05 Kd=9uM // 6exi.pdf (ADN) +6kjd 2.30 2019 5.05 Kd=8.9uM // 6kjd.pdf (LVA) +6mlg 1.89 2019 5.05 Kd=9uM // 6mku.pdf (ARG) +6r1k 1.94 2019 5.05 Ki=9.0uM // 6r0q.pdf (JPB) +2h6k 1.89 2006 5.06 Kd=8.7uM // 2h6k.pdf (8-mer) +2ipo 2.60 2007 5.06 Kd=8.8uM // 2ipo.pdf (1IP) +2v77 1.60 2008 5.06 Ki=8.7uM // 2v77.pdf (PAY) +2vwf 1.58 2009 5.06 Kd=8.7uM // 2vwf.pdf (15-mer) +2yge 1.96 2011 5.06 Kd=8.62uM // 2yga.pdf (GDM) +3f68 1.75 2009 5.06 Ki=8.7uM // 2zc9.pdf (91U) +3p9h 1.80 2011 5.06 Ki=8.7uM // 3p9g.pdf (11-mer) +4cfx 3.50 2014 5.06 IC50=8.7uM // 4cfm.pdf (G6T) +4ebw 2.65 2012 5.06 IC50=8.7uM // 4ebv.pdf (0PF) +4h7q 2.10 2013 5.06 Kd=8.8uM // 4h7q.pdf (COI) +4j7i 2.56 2014 5.06 Kd=8.8uM // 4j7i.pdf (11-mer) +5a2i 1.88 2015 5.06 Kd=8.8uM // 5a2i.pdf (6-mer) +5c1w 1.70 2015 5.06 Ki=8.7uM // 5c1w.pdf (4XS) +5ega 2.15 2016 5.06 IC50=8.7uM // 5ega.pdf (GK0) +5h14 1.90 2017 5.06 IC50=8.76uM // 5h13.pdf (LQB) +5i0b 3.09 2016 5.06 IC50=8.7uM // 5i0b.pdf (67U) +5icy 2.50 2016 5.06 Kd=8700nM // 5icy.pdf (12-mer) +5luu 1.61 2016 5.06 Kd=8.63uM // 5luu.pdf (77X) +5ops 2.00 2017 5.06 Ki=8.63uM // 5oop.pdf (A3Q) +5tri 2.30 2016 5.06 IC50=8.7uM // 5trh.pdf (7HM) +5vjn 1.78 2017 5.06 Ki=8.7uM // 5vjn.pdf (IR8) +6qlo 1.18 2019 5.06 Kd=8.8uM // 6qln.pdf (J5E) +2c3l 2.35 2005 5.07 Ki=8.58uM // 2c3l.pdf (IDZ) +2i7c 1.71 2006 5.07 IC50=8.5uM // 2i7c.pdf (AAT) +2xm1 2.00 2011 5.07 Kd=8.5uM // 2xm1.pdf (LTM) +2yfa 1.80 2012 5.07 Kd=8.5uM // 2yfa.pdf (LMR) +3axm 1.65 2012 5.07 Ki=8.5uM // 3axk.pdf (6PG) +3juo 2.20 2009 5.07 Kd=8.55uM // 3jum.pdf (AJD) +3r00 2.10 2011 5.07 IC50=8.5uM // 3r00.pdf (UNJ) +4eok 2.57 2013 5.07 Ki=8600nM // 4eoi.pdf (4SP) +4f8j 1.60 2012 5.07 Kd=8.6uM // 3tx6.pdf (HC4) +4yab 1.90 2015 5.07 IC50=8.5uM // 4yab.pdf (4CN) +5ak3 2.28 2015 5.07 IC50=8.49uM // 5ai0.pdf (XM0) +5dg6 2.35 2016 5.07 IC50=8.6uM // 5dg6.pdf (V66) +5hwv 1.65 2016 5.07 Kd=8.5uM // 5hwv.pdf (MBN) +5j7j NMR 2017 5.07 Kd=8.6uM // 5j7j.pdf (19-mer) +5l87 0.87 2017 5.07 Ki=8.43uM // 5l87.pdf (6RD) +5u12 1.84 2017 5.07 Kd=8.5uM // 5u0v.pdf (5RU) +6axp 2.48 2017 5.07 Kd=8.5uM // 6au5.pdf (11-mer) +6dik 1.93 2018 5.07 Kd=8.47uM // 6dik.pdf (GKP) +6dq6 1.59 2018 5.07 Kd=8.5uM // 6dq4.pdf (H6J) +6fym 2.15 2019 5.07 IC50=8.55uM // 6fym.pdf (EBB) +6i76 1.20 2019 5.07 Kd=8.5uM // 6i74.pdf (H5N) +6j9y 1.63 2019 5.07 Kd=8.54uM // 6j9w.pdf (MAL) +6jtc 2.39 2019 5.07 Ki=8.45uM // 6jtb.pdf (C8O) +6n0k 1.46 2019 5.07 Kd=8.6uM // 6n0k.pdf (K8M) +6nnr 1.05 2019 5.07 Kd=8.5uM // 4knz.pdf (UMC) +6qr1 1.67 2019 5.07 Kd=8.5uM // 6qr1.pdf (JFT) +6r4k 2.13 2019 5.07 Ki=8.5uM // 6qwi.pdf (JSK) +1enu 1.95 2000 5.08 Ki=8.3uM // 1enu.pdf (APZ) +1gfy 2.13 2000 5.08 Ki=8.32uM // 1gfy.pdf (COL) +2qtg 1.84 2008 5.08 Ki=8.3uM // 2qtg.pdf (MTH) +3efr 2.55 2009 5.08 Kd=8.3uM // 3efr.pdf (BTN) +3m94 2.05 2011 5.08 Kd=8.4uM // 3m93.pdf (M7M) +3nw5 2.14 2010 5.08 IC50=8400nM // 3nw5.pdf (LGX) +3qsb 1.90 2011 5.08 IC50=8.3uM // 3qsb.pdf (743) +3qyy 1.90 2011 5.08 Kd=8.26uM // 3qyy.pdf (C2E) +3snd 1.89 2011 5.08 Ki=8.27uM // 3sn8.pdf (6-mer) +3tb6 2.21 2012 5.08 Kd=8.4uM // 3tb6.pdf (ARB) +3w2o 2.35 2013 5.08 IC50=8400nM // 3w2o.pdf (03P) +4drk 1.50 2012 5.08 IC50=8.36uM // 4drk.pdf (I63) +4ie0 2.53 2013 5.08 IC50=8.3uM // 4idz.pdf (PD2) +4mho 2.00 2014 5.08 Ki=8.25uM // 4mho.pdf (26M) +4ock 1.72 2014 5.08 Kd=8.3uM // 4ock.pdf (ANP) +4ocv 1.47 2014 5.08 Kd=8.3uM // 4ock.pdf (ANP) +4od7 1.60 2014 5.08 Kd=8.3uM // 4od7.pdf (9-mer) +4oiv 1.70 2015 5.08 Kd=8.29uM // 4oiv.pdf (XX9) +4twd 3.20 2014 5.08 IC50=8.3uM // 4twd.pdf (377) +4xx9 1.40 2015 5.08 Kd=8.4uM // 4xx9.pdf (RF4) +4z2h 2.35 2015 5.08 IC50=8.3uM // 4z2g.pdf (M6A) +5gmj 2.99 2017 5.08 IC50=8.4uM // 5gmi.pdf (19-mer) +5i13 2.15 2016 5.08 IC50=8.26uM // 4zhz.pdf (4P9) +5j32 1.93 2016 5.08 Kd=8.3uM // 5j32.pdf (IPM) +5n2t 1.38 2017 5.08 Kd=8.40uM // 5mnr.pdf (8KK) +5trh 2.70 2016 5.08 IC50=8.4uM // 5trh.pdf (7HL) +6d16 1.40 2019 5.08 Ki=8.4uM // 6d15.pdf (FUJ) +6jid 2.50 2019 5.08 IC50=8.3uM // 6jib.pdf (BQC) +1m48 1.95 2002 5.09 Kd=8.2uM // 1m48.pdf (FRG) +1nw7 2.10 2003 5.09 Kd=8.1uM // 1nw7.pdf (SAH) +1yyy 2.10 1999 5.09 Ki=8100nM // 1yyy.pdf (0KV) +1zkl 1.67 2005 5.09 IC50=8.1uM // 1zkl.pdf (IBM) +2y1o 1.49 2011 5.09 IC50=8.2uM // 2y1o.pdf (T26) +2ygf 2.00 2011 5.09 Kd=8.06uM // 2yga.pdf (GDM) +2yk9 1.32 2011 5.09 IC50=8.1uM // 2yjw.pdf (YK9) +3hbo 1.71 2010 5.09 Kd=8.2uM // 3fsm.pdf (2NC) +3o4l 2.54 2011 5.09 Kd=8.1uM // 3o4l.pdf (9-mer) +3w2p 2.05 2013 5.09 IC50=8100nM // 3w2p.pdf (W2P) +4c72 1.50 2013 5.09 Ki=8.2uM // 4c6u.pdf (TLG) +4cq0 1.45 2014 5.09 Ki=8106nM // 4cq0.pdf (SXS) +4f6x 1.98 2012 5.09 IC50=8.2uM // 3th8.pdf (ZYL) +4qvy 2.51 2015 5.09 IC50=8.037uM // 4qux.pdf (BO2) +4r4q 1.35 2014 5.09 Kd=8.2uM // 4r4q.pdf (3HZ) +4utv 2.40 2014 5.09 Kd=8.20uM // 4utn.pdf (9-mer) +4x3u 1.63 2015 5.09 IC50=8.1uM // 4x3k.pdf (SVR) +4xpj 2.61 2015 5.09 Kd~8.11uM // 4xpj.pdf (LPY) +5fhm 1.55 2016 5.09 Ki=8.15uM // 5fhm.pdf (5XP) +5h5s 1.85 2016 5.09 Kd=8.2uM // 5h5q.pdf (14-mer) +5hkh 2.55 2016 5.09 Kd=8.1uM // 5hkh.pdf (9-mer) +5jmx 1.44 2017 5.09 IC50=8.2uM // 5jmx.pdf (DZ5) +5o9p 1.75 2018 5.09 Kd=8.06uM // 5o9o.pdf (9P8) +6e86 NMR 2018 5.09 Kd=8.2uM // 6e83.pdf (8-mer) +6n3x 1.10 2019 5.09 Kd=8.09uM // 6n3v.pdf (KBD) +1b9t 2.40 1999 5.10 IC50=8uM // 1b9t.pdf (RAI) +1ez9 1.90 2002 5.10 Kd=8uM // 1ez9.pdf (4-mer) +1kmy 2.00 2002 5.10 Kd=8uM // 1kmy.pdf (BPY) +1m6p 1.80 1999 5.10 Kd=8uM // 1m6p.pdf (M6P) +1o0o 1.20 2003 5.10 Ki=8uM // 1o0o.pdf (A2P) +1od8 1.05 2003 5.10 Ki=8uM // 1od8.pdf (XDL-XYP) +1onz 2.40 2003 5.10 Kd=8uM // 1onz.pdf (968) +1rlp NMR 1995 5.10 Kd=8.0uM // 1rlp.pdf (9-mer) +1rlq NMR 1995 5.10 Kd=8.0uM // 1rlq.pdf (9-mer) +1t4j 2.70 2004 5.10 IC50=8uM // 1t4j.pdf (FRJ) +1v0k 1.03 2004 5.10 Ki=8uM // 1v0k.pdf (XDN-XYP) +1v0m 1.07 2004 5.10 Ki=8uM // 1v0m.pdf (XDN-XYP) +1vj6 NMR 2005 5.10 Kd=8uM // 1vj6.pdf (10-mer) +1w7g 1.65 2006 5.10 Ki=8uM // 1w7g.pdf (MIU) +1x8s 2.50 2004 5.10 Kd=8uM // 1x8s.pdf (12-mer) +1yvx 2.00 2005 5.10 IC50=8.0uM // 1yvx.pdf (IPC) +1zaj 1.89 2005 5.10 IC50=8uM // 1zaj.pdf (M2P) +2am2 2.80 2006 5.10 IC50=8uM // 2am2.pdf (2LG) +2d1x 1.90 2006 5.10 IC50=7.9uM // 2d1x.pdf (15-mer) +2h5a 1.72 2006 5.10 Kd=8uM // 2h5a.pdf (X1P) +2m41 NMR 2013 5.10 Kd=8uM // 2m41.pdf (15-mer) +2pnx 1.80 2008 5.10 Kd=7.9uM // 2pnx.pdf (12-mer) +2qrq 1.80 2008 5.10 Ki=7.9uM // 2qrg.pdf (S13) +2r02 2.60 2007 5.10 Kd=8uM // 2r02.pdf (11-mer) +2r9w 1.80 2008 5.10 Ki=8uM // 2pu2.pdf (23C) +3bxs 1.60 2008 5.10 Ki=8uM // 3bxr.pdf (DRS) +3gy4 1.55 2010 5.10 Kd=8uM // 3gy2.pdf (PBZ) +3h22 2.40 2009 5.10 IC50=8uM // 3h21.pdf (B53) +3nif 2.40 2010 5.10 IC50=8uM // 3nid.pdf (NIF) +3p4v 2.00 2011 5.10 Ki=8uM // 3nb5.pdf (PMX) +3qw8 1.60 2012 5.10 IC50=8.0uM // 3qw5.pdf (5-mer) +3syr 2.40 2012 5.10 Ki=7.9uM // 3sym.pdf (GPK) +3u3f 3.10 2012 5.10 Kd=8uM // 3u3f.pdf (17-mer) +3ujb 1.52 2011 5.10 Kd=7.9uM // 3uj6.pdf (SAH) +3vp2 2.70 2012 5.10 IC50=8.02uM // 3voz.pdf (BP0) +3zvy 1.95 2011 5.10 Kd=7.9uM // 3zvy.pdf (8-mer) +4b77 1.80 2013 5.10 IC50=7.9uM // 4b70.pdf (54M) +4cdr 3.15 2013 5.10 Kd=7.9uM // 4cdr.pdf (9-mer) +4dcs 2.25 2012 5.10 Kd=8.0uM // 4dcs.pdf (GDP) +4ejf 2.65 2012 5.10 IC50=8uM // 4ejf.pdf (18-mer) +4h3q 2.20 2013 5.10 Kd=8uM // 4h3p.pdf (13-mer) +4iho 2.80 2013 5.10 Kd=8uM // 4iho.pdf (9-mer) +4qsh 2.51 2014 5.10 Kd=8uM // 4qsh.pdf (2BA) +4qsk 2.70 2014 5.10 Kd=8uM // 4qsh.pdf (2BA) +4qvn 2.90 2015 5.10 IC50=7.925uM // 4qux.pdf (BO2) +4rkx 1.59 2015 5.10 Ki=8uM // 4rkx.pdf (3S9) +4rn6 3.00 2014 5.10 Kd=8uM // 4h6s.pdf (15U) +4tk3 2.70 2014 5.10 Kd=8uM // 4tk1.pdf (11-mer) +4tk4 3.60 2014 5.10 Kd=8uM // 4tk1.pdf (11-mer) +4ux9 2.34 2015 5.10 Kd=7.9uM // 4ux9.pdf (12-mer) +4ydf 2.80 2016 5.10 Ki=7.9uM // 4ydf.pdf (4B1) +5d3h 1.70 2016 5.10 Kd=7.9uM // 5d24.pdf (57G) +5f39 2.65 2016 5.10 IC50=8uM // 5f2s.pdf (5UB) +5iv2 2.48 2016 5.10 Kd>8.0uM // 5iv2.pdf (12-mer) +5q1h 2.20 2017 5.10 IC50=7.95uM // 5q0i.pdf (9NP) +5xhr 1.80 2017 5.10 Ki=7.9uM // 5xhr.pdf (PXH) +6ap8 1.27 2018 5.10 Kd=8.0uM // 6ap6.pdf (BNY) +6c9q 1.95 2019 5.10 IC50=8.0uM // 6c67.pdf (5N5) +6ce6 1.60 2018 5.10 Kd=8uM // 6ce6.pdf (EYP) +6hoi 1.14 2019 5.10 Kd=7.95uM // 6hoi.pdf (10-mer) +6hrx 1.87 2019 5.10 IC50=7.9uM // 6hrw.pdf (GO8) +6md6 1.68 2019 5.10 Kd=8uM // 6md6.pdf (JSV) +6s56 2.01 2019 5.10 Kd=8uM // 6s55.pdf (KVZ) +6s57 1.82 2019 5.10 Kd=8uM // 6s55.pdf (KVT) +1k4h 1.80 2002 5.11 Ki=7.7uM // 1k4h.pdf (APQ) +1yp9 2.10 2006 5.11 Ki=7700nM // 1yp9.pdf (UIZ) +2h6q 1.87 2006 5.11 Kd=7.8uM // 2h6q.pdf (9-mer) +3gpj 2.70 2009 5.11 Ki=7.8uM // 3gpj.pdf (SY2) +3hnb 1.15 2010 5.11 IC50=7.8uM // 3hnb.pdf (768) +3k4d 2.39 2010 5.11 Ki=7750nM // 3k4d.pdf (EVA) +3ozj 2.10 2011 5.11 Kd=7.7uM // 3ozj.pdf (BGV) +4b6u NMR 2013 5.11 Kd=7.7uM // 4b6u.pdf (M7G) +4e49 1.45 2012 5.11 Ki=7.7uM // 4e3d.pdf (RCO) +4em7 1.90 2012 5.11 IC50=7.7uM // 4em7.pdf (0RA) +4gly 1.52 2013 5.11 Ki=7.7uM // 4gly.pdf (14-mer) +4qfl 1.75 2015 5.11 Kd=7.7uM // 4qfl.pdf (2-mer) +5c7d 2.25 2015 5.11 IC50=7.7uM // 5c0k.pdf (4YF) +5kej 2.35 2017 5.11 Kd=7.8uM // 5g5f.pdf (GTX) +5lbq 3.30 2016 5.11 Kd=7.78uM // 5l3e.pdf (767) +5lm6 1.17 2017 5.11 IC50=7.7uM // 5lca.pdf (H32) +5ngf 2.33 2017 5.11 Kd=7.8uM // 5nge.pdf (8WN) +5ogk 3.60 2017 5.11 IC50=7.7uM // 5oge.pdf (GDD) +5szb 1.20 2017 5.11 Kd=7.8uM // 5szb.pdf (18-mer) +5u0e 1.27 2017 5.11 Kd=7.7uM // 5txy.pdf (7R4) +5vqu 2.60 2017 5.11 IC50=7.8uM // 5vqq.pdf (9JP) +5y0x 1.60 2018 5.11 Ki=7.75uM // 5y0f.pdf (8JR) +6f0y NMR 2017 5.11 Kd=7.78uM // 6f0y.pdf (15-mer) +6jdi 1.95 2019 5.11 Kd=7.8uM // 6j7e.pdf (AGS) +6mtv 2.60 2019 5.11 Kd=7715nM // 6mtu.pdf (8-mer) +6n7y 2.00 2019 5.11 IC50=7.7uM // 6n7y.pdf (KFA) +1qaw 2.50 1999 5.12 Kd=7.5uM // 1qaw.pdf (TRP) +1uv6 2.50 2004 5.12 Kd=7575nM // 1uv6.pdf (CCE) +2i5f 1.35 2007 5.12 IC50=7.5uM // 2i5c.pdf (5IP) +2web 1.50 1998 5.12 Ki=7.6uM // 2web.pdf (PP4) +2y8o 1.95 2012 5.12 Kd=7.5uM // 2xrw.pdf (14-mer) +2yjw 1.61 2011 5.12 IC50=7.6uM // 2yjw.pdf (YJW) +2yjx 1.83 2011 5.12 IC50=7.6uM // 2yjw.pdf (YJX) +3bki 1.87 2008 5.12 IC50=7.6uM // 3bki.pdf (FQX) +3hb8 2.74 2010 5.12 Kd=7.5uM // 3hb8.pdf (UMP) +3kad 1.95 2009 5.12 IC50=7.5uM // 3kab.pdf (4C0) +3n2c 2.81 2010 5.12 Ki=7.5uM // 3n2c.pdf (LWY) +3nkx 2.40 2010 5.12 Kd=7.5uM // 3iqj.pdf (10-mer) +3tu9 2.09 2011 5.12 IC50=7.5uM // 3tu9.pdf (5MM) +3zso 1.75 2012 5.12 Kd=7.6uM // 3zcm.pdf (O2N) +4ay6 3.30 2012 5.12 Kd=7.5uM // 4ay5.pdf (12V) +4bio 2.45 2013 5.12 IC50=7.6uM // 4bio.pdf (8XQ) +4f1l 1.90 2012 5.12 Kd=7.6uM // 4f0e.pdf (0RY) +4gj6 2.58 2013 5.12 IC50=7.6uM // 4gj5.pdf (0LS) +4h81 2.05 2013 5.12 Kd=7.5uM // 4h81.pdf (WJ2) +4kiw 2.57 2014 5.12 Ki=7.5uM // 4ki7.pdf (KIW) +4m5n 2.00 2014 5.12 Kd=7.5uM // 4m5g.pdf (YH7) +4pci 1.25 2014 5.12 IC50=7.5uM // 4pce.pdf (2NJ) +4zed 1.75 2015 5.12 Kd=7.5uM // 4ra1.pdf (AGW) +5d1w 3.59 2015 5.12 Kd=7.5uM // 5d1r.pdf (PLM) +5f74 2.35 2016 5.12 Kd=7.6uM // 5f74.pdf (AMP) +5vsb 1.85 2017 5.12 Kd=7.614uM // 5vs6.pdf (9QA) +5wkm 2.25 2018 5.12 IC50=7.5uM // 5wkj.pdf (N02/B6Y) +5y1u 2.14 2018 5.12 Kd=7.6uM // 5y1u.pdf (12-mer) +6bh8 3.85 2018 5.12 IC50=7.6uM // 6bh8.pdf (RDF) +6i13 1.79 2019 5.12 Kd=7.6uM // 6i0z.pdf (H0Q) +6n95 1.80 2019 5.12 Ki=7.5uM // 6n95.pdf (YXS) +6o3w 2.10 2019 5.12 Kd=7.65uM // 6o3w.pdf (14-mer) +6qe5 1.61 2019 5.12 Kd=7.5uM // 6qdx.pdf (SAH) +1gcz 1.90 2001 5.13 Ki=7.4uM // 1gcz.pdf (YZ9) +1hti 2.80 1995 5.13 Ki=7.4uM // 1hti.pdf (PGA) +2kwn NMR 2010 5.13 Kd=7.4uM // 2kwn.pdf (15-mer) +2x4t 2.30 2010 5.13 IC50=7.33uM // 2x4p.pdf (9-mer) +3aza 2.70 2012 5.13 IC50=7.4uM // 3az8.pdf (KM0) +3o8g 1.90 2010 5.13 IC50=7.4uM // 3o8g.pdf (O8G) +3s9e 1.60 2011 5.13 Ki=7.43uM // 3s9e.pdf (GLU) +3wk4 2.11 2014 5.13 IC50=7.4uM // 3wk4.pdf (S0A) +4ezt 2.00 2013 5.13 Kd=7.4uM // 4ezo.pdf (9-mer) +4flj 1.74 2012 5.13 IC50=7.45uM // 4fli.pdf (Y08) +4l7c 2.40 2014 5.13 IC50=7.4uM // 4l7b.pdf (1VW) +4qms 1.88 2015 5.13 IC50=7.4uM // 4qml.pdf (1N1) +5d3p 1.95 2016 5.13 Kd=7.4uM // 5d24.pdf (57E) +5hda 2.39 2016 5.13 Kd=7.4uM // 5hda.pdf (9-mer) +6f9u 1.90 2018 5.13 Ki=7.4uM // 6f9r.pdf (D0W) +6j9w 1.80 2019 5.13 Kd=7.46uM // 6j9w.pdf (TRE) +6st0 1.50 2019 5.13 Kd=7463nM // 6ssy.pdf (LUQ) +1pmx NMR 2003 5.14 IC50=7.2uM // 1pmx.pdf (16-mer) +1w2x 2.80 2004 5.14 Kd=7.2uM // 1w2x.pdf (RCP) +1y3x 1.70 2005 5.14 Ki=7315nM // 1y3x.pdf (UIB) +1zzz 1.90 1999 5.14 Ki=7300nM // 1zzz.pdf (0IV) +2br1 2.00 2005 5.14 Ki=7.2uM // 2br1.pdf (PFP) +2hqu 2.20 2007 5.14 Kd=7.2uM // 2hqu.pdf (DUP) +2lct NMR 2011 5.14 Kd=7.27uM // 2lct.pdf (13-mer) +2xi7 2.20 2010 5.14 Kd=7.20uM // 2xi7.pdf (XI7) +2yaz 2.40 2011 5.14 Kd=7.3uM // 2yay.pdf (UMP) +2zjv 2.70 2008 5.14 Kd=7.26uM // 2zju.pdf (CT4) +3bls 2.30 1998 5.14 Ki=7.3uM // 3bls.pdf (APB) +3kr2 2.30 2010 5.14 Kd=7.2uM // 3kpj.pdf (ET2) +3pj2 1.75 2011 5.14 IC50=7.2uM // 3pix.pdf (04K) +3sow 1.95 2011 5.14 Kd=7.3uM // 3sou.pdf (9-mer) +3tao 1.45 2011 5.14 Kd=7.28uM // 3tao.pdf (PGH) +3wuu 2.90 2015 5.14 Kd=7.3uM // 3wut.pdf (14-mer) +4aua 2.31 2013 5.14 IC50=7.2uM // 4aua.pdf (4AU) +4bdj 3.01 2013 5.14 IC50=7.2uM // 4bda.pdf (Z2M) +4c1g 1.71 2014 5.14 IC50=7.2uM // 4c1c.pdf (MCO) +4ejl 2.44 2013 5.14 Kd=7.2uM // 4ej8.pdf (IOP) +4iks 1.70 2013 5.14 IC50=7.23uM // 4ikr.pdf (TFD) +4qw0 2.90 2015 5.14 IC50=7.192uM // 4qux.pdf (BO2) +4xjt 2.60 2015 5.14 IC50=7200nM // 4xjs.pdf (41Z) +5btr 3.20 2015 5.14 Kd=7.3uM // 5btr.pdf (5-mer) +5kva 1.83 2016 5.14 Kd=7.32uM // 5kva.pdf (SAM) +5q11 2.20 2017 5.14 IC50=7.19uM // 5q0i.pdf (9M7) +5xbt 2.50 2018 5.14 Kd=7.3uM // 5xbi.pdf (C2E) +5zh4 2.60 2018 5.14 IC50=7.25uM // 5zh2.pdf (9CC) +6b7c 1.56 2017 5.14 Kd=7.2uM // 6b7a.pdf (CWP) +6dak 1.60 2018 5.14 Ki=7.21uM // 6d9x.pdf (G1Y) +6gw1 1.90 2018 5.14 Kd=7.2uM // 6gvz.pdf (CHO) +6gzl 1.95 2018 5.14 Kd=7.3uM // 6gzl.pdf (17-mer) +6m8d 2.00 2019 5.14 IC50=7.2uM // 6m8d.pdf (J8D) +6mvx 3.46 2018 5.14 IC50=7.2uM // 6mvv.pdf (K4D) +6mx3 1.36 2018 5.14 IC50=7300nM // 6mx3.pdf (K5P) +6qcg 3.40 2019 5.14 Kd=7200nM // 6qc0.pdf (14-mer) +1g6s 1.50 2001 5.15 Kd=7uM // 1g6s.pdf (S3P) +1jcx 1.80 2002 5.15 Ki=7.0uM // 1jcx.pdf (PAI) +1jvu 1.78 2002 5.15 Ki=7uM // 1jvu.pdf (C2P) +1kna 2.10 2002 5.15 Kd=7uM // 1kna.pdf (15-mer) +1ljt 2.00 2002 5.15 IC50=7uM // 1ljt.pdf (HDI) +1lkx 3.00 2002 5.15 Kd=7.1uM // 1lkx.pdf (ADP) +1mzs 2.10 2002 5.15 IC50=7.0uM // 1mzs.pdf (669) +1o0m 1.50 2003 5.15 Ki=7.1uM // 1o0m.pdf (U2P) +1pb8 1.45 2003 5.15 Ki=7.02uM // 1pb8.pdf (DSN) +1qk3 1.65 1999 5.15 Kd=7.1uM // 1qk3.pdf (5GP) +1qxw 1.67 2004 5.15 IC50=7uM // 1qxw.pdf (M1C) +1s38 1.81 2004 5.15 Ki=7.0uM // 1s38.pdf (MAQ) +1skj 2.00 1998 5.15 IC50=7.0uM // 1skj.pdf (UR2) +1t1s 2.40 2004 5.15 IC50=7uM // 1t1s.pdf (CBQ) +1thz 1.80 2004 5.15 Ki=7.1uM // 1thz.pdf (326) +2afx 1.64 2005 5.15 Ki=7.1uM // 2afx.pdf (1BN) +2go4 2.70 2006 5.15 IC50=7uM // 2go4.pdf (TUX) +2gtv NMR 2006 5.15 Kd=7uM // 2gtv.pdf (TSA) +2knh NMR 2009 5.15 Kd=7uM // 2knh.pdf (18-mer) +2o5d 2.20 2007 5.15 IC50=7uM // 2o5d.pdf (VR1) +2ooz 1.80 2007 5.15 IC50=7uM // 2ooz.pdf (OX5) +2r03 2.59 2007 5.15 Kd=7uM // 2r02.pdf (8-mer) +2r05 2.55 2007 5.15 Kd=7uM // 2r02.pdf (11-mer) +2xrw 1.33 2011 5.15 Kd=7.1uM // 2xrw.pdf (14-mer) +2xs0 2.60 2011 5.15 Kd=7.1uM // 2xrw.pdf (14-mer) +3b95 2.99 2008 5.15 Kd=7uM // 3b95.pdf (15-mer) +3e6k 2.10 2008 5.15 Kd=7uM // 3e6k.pdf (ABH) +3l5c 1.80 2010 5.15 IC50=7000nM // 3l58.pdf (BDQ) +3msl 2.40 2010 5.15 IC50=7uM // 3msj.pdf (EV5) +3n49 2.50 2010 5.15 IC50=7uM // 3n1v.pdf (3N4) +3ozr 1.73 2011 5.15 Ki=7022nM // 3nw9.pdf (OZR) +3p8e 2.49 2010 5.15 Kd=7uM // 3p8e.pdf (LN7) +3udn 2.19 2012 5.15 IC50=7.0uM // 3udh.pdf (09B) +4b83 2.40 2013 5.15 IC50=7uM // 4b7z.pdf (B3V) +4h85 2.10 2013 5.15 Kd=7.0uM // 4h85.pdf (HRI) +4jpx 1.55 2013 5.15 Kd=7.0uM // 3tcy.pdf (PHE) +4pce 1.29 2014 5.15 IC50=7.0uM // 4pce.pdf (2N0) +4qip 2.00 2015 5.15 Kd=7uM // 4qip.pdf (SDS) +4qrh 1.65 2015 5.15 Ki=7.0uM // 4qrh.pdf (0O2) +4qvv 2.80 2015 5.15 IC50=7.010uM // 4qux.pdf (BO2) +4qzw 3.00 2015 5.15 IC50=7.155uM // 4qux.pdf (04C) +4w9e 2.60 2014 5.15 Kd=7.09uM // 4w9c.pdf (3JT) +5alw 2.20 2015 5.15 IC50=7.05uM // 5ai0.pdf (JQN) +5djp 2.40 2015 5.15 IC50=7.1uM // 5dgn.pdf (5BJ) +5gp7 1.50 2017 5.15 Kd=7.1uM // 5gp7.pdf (10-mer) +5kqg 1.50 2016 5.15 IC50=7.1uM // 5kqg.pdf (6VX) +5mwz 1.25 2018 5.15 Kd=7.1uM // 5mwg.pdf (KGU) +5oai 2.00 2019 5.15 Kd=7uM // 5oai.pdf (B5K) +5vew 2.70 2017 5.15 IC50=7.08uM // 5vew.pdf (97Y) +5xg4 3.00 2017 5.15 IC50=7uM // 5xg4.pdf (QUE) +5y2f 2.53 2018 5.15 Kd=7.0uM // 5y2f.pdf (8L9) +5zqu 2.60 2019 5.15 Kd=7.0uM // 5zqu.pdf (9HF) +6aro 1.20 2018 5.15 Kd=7.1uM // 6aox.pdf (BS7) +6b95 1.95 2018 5.15 Ki=7.1uM // 6b8z.pdf (D0P) +6f8t 1.80 2018 5.15 IC50=7uM // 6f6u.pdf (CZT) +6jn5 1.97 2019 5.15 Ki=7.08uM // 6j8q.pdf (BXU) +6n7q 2.10 2019 5.15 Kd=7.0uM // 6n7q.pdf (13-mer) +6n97 1.75 2019 5.15 Ki=7.1uM // 6n97.pdf (KGP) +6ntb 1.90 2019 5.15 Kd=7.07uM // 6ntb.pdf (ATP) +6nu5 1.60 2019 5.15 Kd=7.04uM // 6nu1.pdf (CYS) +1jqd 2.28 2002 5.16 Ki=6.9uM // 1jqd.pdf (SAH) +1oe0 2.40 2003 5.16 IC50=6.9uM // 1oe0.pdf (TTP) +1q1m 2.60 2003 5.16 Ki=6.9uM // 1q1m.pdf (234) +2ltv NMR 2012 5.16 Kd=6.9uM // 2ltv.pdf (12-mer) +2y2k 2.09 2011 5.16 IC50=6.9uM // 2y2g.pdf (ZA5) +3b27 1.50 2011 5.16 Kd=6.9uM // 3b24.pdf (B2T) +3ctr 2.10 2008 5.16 Kd=6.94uM // 3ctr.pdf (MGP) +3lqi 1.92 2010 5.16 Kd=6.9uM // 3lqi.pdf (9-mer) +4fqo 1.65 2012 5.16 Kd=6.9uM // 4fqo.pdf (AZ3) +5ow8 1.90 2018 5.16 IC50=6.9uM // 5ow8.pdf (AYN) +5th7 1.95 2016 5.16 IC50=6.9uM // 5t5g.pdf (75P) +5ufc 1.89 2017 5.16 Kd=6.9uM // 5ufc.pdf (3-mer) +5v83 2.00 2017 5.16 IC50=6.91uM // 5v83.pdf (8Z7) +6jn3 2.22 2019 5.16 Ki=6.85uM // 6j8q.pdf (BX6) +6mjf 2.20 2018 5.16 Kd=6.88uM // 6mjf.pdf (SAH) +6om8 2.45 2019 5.16 Ki=6.9uM // 6om8.pdf (UDX) +6peg 2.00 2019 5.16 Kd=6.86uM // 6peg.pdf (4FQ) +6pnn 2.10 2019 5.16 Ki=6.9uM // 6pnm.pdf (OR7) +1q0b 1.90 2004 5.17 IC50=6.7uM // 1q0b.pdf (NAT) +2f5t 1.45 2006 5.17 Kd=6.8uM // 2f5t.pdf (MAL) +2ynn 1.78 2012 5.17 Kd=6.8uM // 2ynn.pdf (8-mer) +2zfp 2.25 2008 5.17 Ki=6.8uM // 2zc9.pdf (19U) +3b7j 2.40 2008 5.17 Ki=6.8uM // 3b7j.pdf (JUG) +3eht 3.40 2008 5.17 IC50=6.8uM // 3ehs.pdf (16-mer) +3nzx 2.70 2011 5.17 IC50=6.8uM // 3nzj.pdf (5-mer) +3rni 1.95 2012 5.17 IC50=6.7uM // 3qqk.pdf (21Z) +3tc5 1.40 2011 5.17 Kd=6.8uM // 3tc5.pdf (3T5) +3uvw 1.37 2012 5.17 Kd=6.8uM // 3mb3.pdf (12-mer) +3wuv 2.79 2015 5.17 Kd=6.7uM // 3wut.pdf (14-mer) +4gkm 1.67 2013 5.17 Ki=6.8uM // 4giu.pdf (683) +4h3b 2.08 2012 5.17 IC50=6.76uM // 4h36.pdf (10-mer) +4kp4 3.00 2014 5.17 Kd=6.8uM // 4kp4.pdf (ANP) +4m5i 1.08 2014 5.17 Kd=6.7uM // 4m5g.pdf (YH6) +5ahw 2.15 2015 5.17 Kd=6.82uM // 5ahw.pdf (CMP) +5aut 1.70 2015 5.17 Kd=6.7uM // 5aut.pdf (2AN) +5diq 2.10 2015 5.17 IC50=6.8uM // 5dgn.pdf (5B9) +5fdz 2.40 2016 5.17 Kd=6.8uM // 5fdz.pdf (5X0) +5hm3 2.25 2016 5.17 IC50=6.8uM // 5hm3.pdf (649) +5ohy 1.77 2018 5.17 Kd=6.8uM // 5ohs.pdf (9VH) +5svi 1.61 2016 5.17 Kd=6.8uM // 5svi.pdf (8-mer) +5ubg 1.90 2017 5.17 IC50=6.8uM // 5ubg.pdf (PRT) +6cbf 2.30 2018 5.17 Ki=6.8uM // 6cb5.pdf (EWD) +6evo 1.55 2018 5.17 Kd=6.8uM // 6evm.pdf (9-mer) +6g2f 1.74 2019 5.17 Kd=6.8uM // 6g24.pdf (EHW) +6g8i 1.60 2019 5.17 Kd=6.71uM // 6g6x.pdf (11-mer) +6hf5 1.80 2018 5.17 IC50=6.7uM // 5mxq.pdf (G1N) +6hwz 1.64 2018 5.17 Ki=6.7uM // 6hwz.pdf (GXE) +6ipk 2.15 2019 5.17 Kd=6.7uM // 6aec.pdf (8DG) +6pnm 1.82 2019 5.17 Ki=6.7uM // 6pnm.pdf (XX0) +6qqq 1.85 2019 5.17 Kd=6.7uM // 6qqq.pdf (JDE) +1ft7 2.20 2000 5.18 Ki=6.6uM // 1ft7.pdf (PLU) +1xur 1.85 2005 5.18 IC50=6600nM // 1xur.pdf (PB5) +2p9a 1.60 2007 5.18 IC50=6.56uM // 2p98.pdf (YE6) +2qrg 1.85 2008 5.18 Ki=6.6uM // 2qrg.pdf (M07) +3iqv 1.20 2010 5.18 Kd=6.6uM // 3iqj.pdf (6-mer) +3kag 1.90 2009 5.18 IC50=6.6uM // 3kab.pdf (4D7) +3w37 1.70 2013 5.18 Ki=6.68uM // 3w37.pdf (ACR) +4duh 1.50 2012 5.18 Kd=6.6uM // 4duh.pdf (RLI) +4iif 2.45 2013 5.18 Ki=6.6uM // 4iic.pdf (CTS) +4u73 1.80 2015 5.18 Ki=6.6uM // 4u1b.pdf (Q02) +4zs3 2.45 2015 5.18 IC50=6.55uM // 4zs2.pdf (A4F) +5tbp 2.60 2017 5.18 Kd=6.67uM // 5tbp.pdf (7A4) +6ar9 2.28 2018 5.18 Ki=6.54uM // 6aps.pdf (3L4) +6dnp 1.71 2018 5.18 IC50=6.6uM // 6apz.pdf (GZV) +6uvv 1.63 2019 5.18 IC50=6.64uM // 6uvp.pdf (QJV) +1ocq 1.08 2003 5.19 Ki=6.5uM // 1ocq.pdf (IFM-BGC) +1ogg 1.97 2004 5.19 Ki=6.4uM // 1ogg.pdf (3-mer) +1oxr 1.93 2004 5.19 Kd=6.4uM // 1oxr.pdf (AIN) +1rnt 1.90 1987 5.19 Kd=6.5uM // 1rnt.pdf (2GP) +2c5o 2.10 2006 5.19 IC50=6.50uM // 2c5o.pdf (CK2) +2ko7 NMR 2009 5.19 Ki=6.5uM // 2ko7.pdf (JZF) +2lha NMR 2012 5.19 Kd=6.4uM // 2lha.pdf (IHP) +2mnz NMR 2014 5.19 Kd=6.4uM // 2mnz.pdf (10-mer) +2nxm 2.25 2007 5.19 Kd=6.4uM // 2nxd.pdf (10-mer) +2qdt 2.00 2007 5.19 Ki=6.5uM // 2qds.pdf (I38) +2xey 2.70 2010 5.19 IC50=6.5uM // 2xey.pdf (YVQ) +3kjn 1.80 2010 5.19 Ki=6.44uM // 3kjf.pdf (B93) +3s1g 1.82 2012 5.19 Ki=6.5uM // 3gev.pdf (ITE) +3t4p 1.77 2012 5.19 Kd=6.43uM // 3t4p.pdf (4-mer) +3twr 1.55 2011 5.19 Kd=6.4uM // 3twr.pdf (16-mer) +3vfq 2.80 2013 5.19 Kd=6.4uM // 3q6z.pdf (AR6) +4ezz 2.05 2013 5.19 Kd=6.4uM // 4ezo.pdf (7-mer) +4fxf 2.55 2013 5.19 IC50=6.5uM // 4fxf.pdf (FBP) +4g0l 2.62 2012 5.19 Kd=6.5uM // 4g0k.pdf (GSH) +4m0z 2.00 2014 5.19 Kd=6.4uM // 4m0y.pdf (M0Z) +4ono 2.71 2014 5.19 Kd=6.5uM // 4ono.pdf (PMK) +4qok 3.00 2014 5.19 Kd=6.4uM // 4qok.pdf (10-mer) +5h21 1.59 2017 5.19 IC50=6.4uM // 5h21.pdf (RMR) +5otz 1.46 2018 5.19 Kd=6.5uM // 5oqu.pdf (AUT) +6arn 1.25 2018 5.19 Kd=6.5uM // 6aox.pdf (BQY) +6cj5 2.80 2018 5.19 IC50=6.4uM // 6cj5.pdf (F4G) +6dq5 1.89 2018 5.19 Kd=6.4uM // 6dq4.pdf (H6G) +6hv7 3.40 2019 5.19 IC50=6500nM // 6htb.pdf (GQQ) +1kll 1.50 2002 5.20 Kd=6.3uM // 1kll.pdf (_MC) +2pmn 2.80 2008 5.20 IC50=6.3uM // 2pmn.pdf (K51) +3kqs 2.00 2010 5.20 Kd=6.3uM // 3kpj.pdf (AX7) +3ov1 1.60 2011 5.20 Kd=6.25uM // 3ov1.pdf (5-mer) +3qj0 2.30 2011 5.20 Ki=6.3uM // 3qiy.pdf (QI3) +3t7g 2.08 2011 5.20 Kd=6.32uM // 3t7g.pdf (17-mer) +3tjm 1.48 2011 5.20 Ki=6.36uM // 3tjm.pdf (7FA) +3uu1 1.82 2012 5.20 Ki=6.3uM // 3qqs.pdf (14B) +3wk6 2.10 2014 5.20 IC50=6.3uM // 3wk4.pdf (S0B) +4a6s 2.15 2012 5.20 Kd=6.3uM // 4a6s.pdf (GS9) +4b70 1.60 2013 5.20 IC50=6.3uM // 4b70.pdf (WM9) +4bw2 1.92 2013 5.20 IC50=6.31uM // 4bw1.pdf (UTH) +4ezq 2.00 2013 5.20 Kd=6.3uM // 4ezo.pdf (9-mer) +4ezr 1.90 2013 5.20 Kd=6.3uM // 4ezo.pdf (8-mer) +4lk6 2.86 2013 5.20 Kd=6.3uM // 4ljh.pdf (GAL-LRD) +4mk0 2.40 2014 5.20 IC50=6.3uM // 4l9i.pdf (29X) +4qvq 2.60 2015 5.20 IC50=6.366uM // 4qux.pdf (BO2) +5a7j 2.90 2016 5.20 IC50=6.3uM // 5a7i.pdf (K2Y) +5aia 2.26 2015 5.20 IC50=6.268uM // 5ai0.pdf (KWB) +5emb .85 2016 5.20 Kd=6.3uM // 5elq.pdf (8-mer) +5f91 2.00 2016 5.20 Ki=6.3uM // 5f91.pdf (5WJ) +5g1p 3.19 2016 5.20 Kd=6.3uM // 5g1n.pdf (CP) +5hg1 2.76 2016 5.20 IC50=6.3uM // 5hex.pdf (62C) +5lu2 2.50 2017 5.20 Kd=6.3uM // 5ltw.pdf (13-mer) +5q10 2.20 2017 5.20 IC50=6.28uM // 5q0i.pdf (9M4) +6d1x 2.30 2018 5.20 Kd=6.3uM // 6cyg.pdf (PA7) +6oh2 2.58 2019 5.20 Kd=6.3uM // 6oh2.pdf (C5P) +6qhc 1.87 2019 5.20 IC50=6.3uM // 6qh9.pdf (135) +1nw5 2.05 2003 5.21 Kd=6.1uM // 1nw5.pdf (SAM) +1o2r 1.45 2003 5.21 Ki=6.1uM // 1o2r.pdf (CR9) +1ox9 2.90 2003 5.21 Kd=6.16uM // 1ox9.pdf (11-mer) +1re1 2.50 2004 5.21 IC50=6117nM // 1re1.pdf (NA3) +2brg 2.10 2005 5.21 IC50=6.1uM // 2brg.pdf (DFY) +2mlm NMR 2014 5.21 IC50=6.11uM // 2mlm.pdf (2W7) +3b2t 1.80 2008 5.21 Kd=6.21uM // 3b2t.pdf (M33) +3bcs 2.00 2008 5.21 Ki=6.1uM // 3bcs.pdf (CJB) +3ilq 2.05 2010 5.21 Kd=6.2uM // 3ilp.pdf (1O2) +3nsq 2.60 2010 5.21 Kd=6.2uM // 3nsq.pdf (CHZ) +3qiz 2.00 2011 5.21 Ki=6.1uM // 3qiy.pdf (QI2) +3rth 2.70 2011 5.21 Kd=6.1uM // 3rsv.pdf (RTH) +3wqv 2.04 2014 5.21 Kd=6.2uM // 3wqv.pdf (5-mer) +4cwo 2.31 2014 5.21 Ki=6.1uM // 4cwf.pdf (T62) +4few 1.98 2012 5.21 Ki=6.2uM // 4ej7.pdf (PP2) +4h2m 1.78 2012 5.21 IC50=6.1uM // 3sgt.pdf (0YV) +4ifh 3.29 2013 5.21 IC50=6.1uM // 4ifh.pdf (1EF) +4je8 2.40 2014 5.21 Kd=6100nM // 4je7.pdf (3-mer) +4m0r 1.96 2014 5.21 Ki=6.2uM // 4giu.pdf (644) +4mds 1.60 2013 5.21 IC50=6.2uM // 4mds.pdf (23H) +4qz2 2.70 2015 5.21 IC50=6.167uM // 4qux.pdf (04C) +5e0j 1.20 2016 5.21 IC50=6.1uM // 5e0g.pdf (5LJ) +5mxr 1.75 2018 5.21 IC50=6.2uM // 5mxq.pdf (JTY) +5o9q 1.40 2018 5.21 Kd=6.2uM // 5o9o.pdf (9PH) +5oje 1.58 2018 5.21 Ki=6.1uM // 5oje.pdf (VSK) +5trk 2.06 2016 5.21 IC50=6.2uM // 5trh.pdf (7HH) +5ty1 1.60 2017 5.21 Kd=6.1uM // 5txy.pdf (7QV) +5ty9 1.53 2017 5.21 Kd=6.1uM // 5txy.pdf (7QV) +5wag 1.93 2017 5.21 Ki=6110nM // 5wac.pdf (A0V) +5x13 1.70 2017 5.21 Kd=6.2uM // 5x11.pdf (HC4) +5zyg 1.80 2019 5.21 Kd=6.2uM // 5zyg.pdf (9N3) +6a04 1.90 2019 5.21 Kd=6.18uM // 6a03.pdf (C2E) +6asu 2.32 2018 5.21 IC50=6.1uM // 6apz.pdf (BVS) +6f8b 1.30 2018 5.21 IC50=6.2uM // 6f8b.pdf (CXH) +6g84 2.47 2018 5.21 Kd=6.1uM // 6g84.pdf (16-mer) +6g85 1.53 2018 5.21 Kd=6.1uM // 6g84.pdf (16-mer) +6iht 1.57 2019 5.21 Kd=6.2uM // 6iht.pdf (3-mer) +6pvu 1.49 2019 5.21 Ki=6.2uM // 6pvu.pdf (P0S) +6t1m 1.85 2019 5.21 Kd=6.1uM // 6t1i.pdf (M8K) +7prc 2.65 1999 5.21 IC50=6.2uM // 5prc.pdf (CET) +16pk 1.60 1998 5.22 Ki=6uM // 16pk.pdf (BIS) +1bq4 2.50 1998 5.22 Ki=6uM // 1bq4.pdf (BHC) +1f3j 3.10 2000 5.22 Kd=6.0uM // 1f3j.pdf (14-mer) +1gi9 1.80 2002 5.22 Ki=6.0uM // 1gi9.pdf (123) +1gjd 1.75 2002 5.22 Ki=6.0uM // 1gjd.pdf (136) +1h1h 2.00 2002 5.22 Ki=6uM // 1h1h.pdf (A2P) +1irs NMR 1997 5.22 Kd=6uM // 1irs.pdf (11-mer) +1j17 2.00 2002 5.22 Ki=6.05uM // 1j17.pdf (ZEN) +1o5c 1.63 2004 5.22 Ki=6.0uM // 1o5c.pdf (CR9) +1pw6 2.60 2004 5.22 IC50=6uM // 1pw6.pdf (FRB) +1ucn 2.00 2003 5.22 Kd=6.0uM // 1ucn.pdf (ADP) +1w4o 1.60 2005 5.22 Ki=6uM // 1w4o.pdf (UA3) +1zea 1.78 2006 5.22 Kd=6uM // 1zea.pdf (9-mer) +1zz2 2.00 2005 5.22 IC50=6.0uM // 1zz2.pdf (B11) +2gnf 2.28 2006 5.22 IC50=6uM // 2gnf.pdf (Y27) +2gnj 2.28 2006 5.22 IC50=6uM // 2gnj.pdf (Y27) +2gz2 2.10 2006 5.22 Kd=6.0uM // 2gz2.pdf (A2P) +2hxm 1.30 2006 5.22 Ki=6uM // 2hxm.pdf (302) +2koh NMR 2010 5.22 Kd=6uM // 2koh.pdf (16-mer) +2qbx 2.30 2007 5.22 Kd=6uM // 2qbx.pdf (12-mer) +2rfy 1.70 2008 5.22 Kd=6uM // 2rfy.pdf (CBI) +2wzm 1.64 2010 5.22 Ki=6.0uM // 2wzm.pdf (NA7) +2xow 2.09 2010 5.22 IC50=6uM // 2xov.pdf (ISM) +2xwy 2.53 2010 5.22 IC50=6uM // 2xwy.pdf (IB8) +2zxd 2.15 2009 5.22 Ki=6.0uM // 2zwz.pdf (ZXD) +3dne 2.00 2009 5.22 Ki=6uM // 3dnd.pdf (LL1) +3ds3 2.70 2008 5.22 Kd=6.0uM // 3ds0.pdf (12-mer) +3h85 2.60 2009 5.22 Kd=6uM // 3h1z.pdf (8-mer) +3ijz 2.21 2010 5.22 Ki=6uM // 3ijz.pdf (15C) +3iof 1.44 2010 5.22 Ki=6uM // 2wrs.pdf (IFS) +3lq2 1.96 2010 5.22 Kd=5.97uM // 3lpl.pdf (TDP) +3lq4 1.98 2010 5.22 Kd=5.97uM // 3lpl.pdf (TDP) +3ms9 1.80 2010 5.22 Kd=6uM // 3ms9.pdf (MS9) +3n1c 2.00 2010 5.22 Kd=6uM // 3n1c.pdf (F6P) +3n5j 2.35 2010 5.22 IC50=6uM // 3n1v.pdf (GO1) +3nti 2.80 2010 5.22 Kd=6uM // 3nth.pdf (13-mer) +3o6t 2.40 2010 5.22 IC50=6uM // 3o6t.pdf (PX5) +3osi 2.70 2011 5.22 IC50=6uM // 3osi.pdf (XDH) +3ppp 2.40 2011 5.22 Kd=6uM // 3ppo.pdf (BET) +3q71 2.20 2011 5.22 Kd=6.0uM // 3q6z.pdf (AR6) +3qxt 1.70 2011 5.22 Kd=6uM // 3qxt.pdf (MTX) +3udp 1.95 2012 5.22 IC50=6.0uM // 3udh.pdf (09D) +3vbw 2.48 2012 5.22 IC50=6uM // 3vbq.pdf (0FN) +4kup 1.31 2014 5.22 Ki=6uM // 4kup.pdf (1TZ) +4lrr 2.41 2013 5.22 Ki=6uM // 4lrr.pdf (CF9) +4r5g 3.45 2014 5.22 Kd=6.0uM // 4r5g.pdf (3JE) +4u71 1.80 2015 5.22 Ki=6.0uM // 4u1b.pdf (Q03) +4z8d 2.00 2016 5.22 IC50=6uM // 4z8d.pdf (4LB) +5cgj 3.36 2015 5.22 Kd=6uM // 5cgj.pdf (51M) +5dhs 2.62 2016 5.22 Ki=6uM // 5dhp.pdf (5AG) +5dkr 1.74 2016 5.22 Kd=6.0uM // 5dkn.pdf (5CZ) +5ev8 2.30 2016 5.22 Ki=6uM // 5ev8.pdf (3R9) +5ioy 1.77 2017 5.22 Kd=6uM // 5ioy.pdf (6C5) +5ja0 1.90 2017 5.22 Kd=6uM // 5ja0.pdf (FPP) +5ksv 2.20 2017 5.22 IC50=6uM // 5ksv.pdf (15-mer) +5u6k 2.60 2017 5.22 Kd=6uM // 5u6k.pdf (13-mer) +6di0 1.30 2018 5.22 IC50>6000nM // 6di0.pdf (GJG) +6f4n 2.54 2018 5.22 IC50=6uM // 6f4n.pdf (AKG) +6ms1 1.35 2019 5.22 Kd=6.0uM // 6ms1.pdf (8-mer) +6mtu 2.14 2019 5.22 Kd=6083nM // 6mtu.pdf (8-mer) +6p10 2.30 2019 5.22 IC50=6.0uM // 6p10.pdf (SKE) +1b4z 1.75 1999 5.23 Kd=5900nM // 1b4z.pdf (3-mer) +1ndw 2.00 2003 5.23 Ki=5900nM // 1ndw.pdf (FR2) +2q38 1.95 2007 5.23 Ki=5950nM // 2q38.pdf (LSA) +3dcq 1.80 2009 5.23 IC50=5.94uM // 3dcq.pdf (2G0) +3lc3 1.90 2010 5.23 Ki=5.9uM // 3lc3.pdf (IYX) +3pxy 1.80 2011 5.23 IC50=5.9uM // 3pxf.pdf (JWS) +3pxz 1.70 2011 5.23 IC50=5.9uM // 3pxf.pdf (JWS) +3wqw 2.00 2014 5.23 Kd=5.9uM // 3wqv.pdf (6-mer) +4m5k 1.30 2014 5.23 Kd=5.9uM // 4m5g.pdf (YH3) +4mh7 2.51 2014 5.23 IC50=5.9uM // 4mh7.pdf (MH7) +4qp7 2.25 2015 5.23 IC50=5.9uM // 4qp1.pdf (363) +5ema 1.32 2016 5.23 Kd=5.9uM // 5elq.pdf (8-mer) +5tzo 1.67 2017 5.23 Kd=5.9uM // 5tvy.pdf (7V7) +5o5m 1.58 2018 5.23 Kd=5.86uM // 5o5m.pdf (9LQ) +5ot3 2.04 2018 5.23 Kd=5.86uM // 5ot3.pdf (9LQ,18-mer) +5zms 1.80 2018 5.23 IC50=5.9uM // 5zmq.pdf (4-mer) +6bhv 2.30 2018 5.23 Kd=5.87uM // 6bhv.pdf (DQV) +6ert 1.80 2018 5.23 Kd=5.86uM // 6ert.pdf (BVZ) +6hvs 3.10 2019 5.23 IC50=5900nM // 6htb.pdf (GRT) +6ibv 1.40 2019 5.23 Ki=5.9uM // 6ibs.pdf (H9E) +6jam 1.63 2019 5.23 Kd=5.95uM // 6j9w.pdf (TRE) +6mxd 2.96 2019 5.23 Ki=5.83uM // 6mxb.pdf (IMP) +6pu3 1.80 2019 5.23 Kd=5.85uM // 6ofq.pdf (4-mer) +1fh7 1.82 2000 5.24 Ki=5.8uM // 1fh7.pdf (2-mer) +1hk5 2.70 2003 5.24 Kd=5.72uM // 1hk5.pdf (T44) +1q8w 2.20 2003 5.24 Kd=5.7uM // 1q8w.pdf (M77) +1s89 2.22 2004 5.24 Ki=5.8uM // 1s89.pdf (PGA) +1zrz 3.00 2005 5.24 IC50=5.8uM // 1zrz.pdf (BI1) +2jfz 1.86 2007 5.24 Ki=5.8uM // 2jfn.pdf (003) +2k3w NMR 2008 5.24 Kd=5.8uM // 2k3w.pdf (16-mer) +2lsr NMR 2012 5.24 Kd=5.7uM // 2lsr.pdf (16-mer) +2qq7 2.38 2008 5.24 IC50=5.71uM // 2qlq.pdf (SR2) +2vgc 1.80 1997 5.24 Ki=5.76uM // 2vgc.pdf (V35) +2vvt 1.65 2008 5.24 IC50=5.8uM // 2vvt.pdf (I24) +3aw0 2.30 2011 5.24 IC50=5.7uM // 3atw.pdf (6-mer) +3e16 1.60 2008 5.24 Ki=5.78uM // 3e0p.pdf (B4C) +3m59 1.70 2010 5.24 Kd=5.8uM // 3m53.pdf (11-mer) +3mle 2.80 2010 5.24 Kd=5.8uM // 3mle.pdf (ADP) +3mqf 1.95 2011 5.24 IC50=5.7uM // 3mqf.pdf (20X) +3okh 2.50 2010 5.24 IC50=5.72uM // 3okh.pdf (OKH) +3pb8 1.13 2011 5.24 Ki=5.748uM // 3pb7.pdf (AHN) +3qck 2.05 2011 5.24 IC50=5.8uM // 3qce.pdf (NX5) +3qxh 1.36 2011 5.24 Kd=5.8uM // 3mle.pdf (ADP) +3r01 2.60 2011 5.24 IC50=5.8uM // 3r00.pdf (UNE) +3rjc 1.85 2012 5.24 IC50=5.7uM // 3qqk.pdf (06Z) +3tz2 2.85 2012 5.24 Kd=5.7uM // 3tz2.pdf (CLT) +3ueu 2.10 2011 5.24 Kd=5.81uM // 3ueu.pdf (DAO) +4drm 1.48 2012 5.24 IC50=5.8uM // 4drk.pdf (0MC) +4drn 1.07 2012 5.24 IC50=5.8uM // 4drk.pdf (0MC) +4e81 1.90 2012 5.24 Kd=5.8uM // 4e81.pdf (10-mer) +4f7j 2.60 2013 5.24 Kd=5.82uM // 4f6s.pdf (0SU) +4fk7 1.78 2012 5.24 Kd=5.8uM // 4fk7.pdf (P34) +4gue 1.80 2013 5.24 Kd=5.8uM // 4gue.pdf (QCT) +4idn 2.25 2013 5.24 Kd=5.77uM // 4idn.pdf (GNP) +4ih7 2.30 2013 5.24 Kd=5.8uM // 4ih5.pdf (1ER) +4j70 2.80 2013 5.24 IC50=5.7uM // 4j70.pdf (1KR) +4non 2.50 2014 5.24 Kd=5.71uM // 4non.pdf (GDP) +4o7e 1.85 2014 5.24 IC50=5.7uM // 4o70.pdf (2RN) +4utx 3.10 2014 5.24 Kd=5.78uM // 4utn.pdf (9-mer) +4uua 2.80 2014 5.24 Kd=5.78uM // 4utn.pdf (9-mer) +4x6s 2.55 2015 5.24 Kd=5.7uM // 4x6s.pdf (11-mer) +4y59 1.22 2015 5.24 Kd=5.8uM // 4y59.pdf (T21) +4zv1 1.52 2016 5.24 Kd=5.73uM // 4zv1.pdf (ARG) +5d24 1.65 2016 5.24 Kd=5.8uM // 5d24.pdf (L26) +5d3j 1.70 2016 5.24 Kd=5.7uM // 5d24.pdf (L33) +5d6q 1.50 2015 5.24 IC50=5.8uM // 5d6p.pdf (57V) +5edd 1.97 2016 5.24 Kd=5.7uM // 5ect.pdf (DUP) +5hjd 2.81 2016 5.24 Kd=5.7uM // 5hjb.pdf (7-mer) +5n7x 1.12 2017 5.24 Kd=5.7uM // 5n7x.pdf (12-mer) +5w1e 2.06 2017 5.24 Kd=5.8uM // 5w1e.pdf (PHB) +6a9o 2.50 2019 5.24 Kd=5.7uM // 6a9o.pdf (6B3) +6cf6 1.93 2018 5.24 Kd=5.8uM // 6cf6.pdf (13-mer) +6gxg 1.60 2019 5.24 Kd=5.7uM // 6gxg.pdf (FFN) +6gxy 1.80 2019 5.24 Kd=5.7uM // 6gxg.pdf (FFN) +6iot 2.70 2019 5.24 Kd=5.7uM // 6iop.pdf (ARG) +1okw 2.50 2003 5.25 IC50=5.6uM // 1okw.pdf (7-mer) +2bfr 2.50 2004 5.25 Kd=5.63uM // 2bfr.pdf (ADP) +2pv3 3.39 2007 5.25 Kd=5.57uM // 2pv2.pdf (12-mer) +2xl2 2.40 2010 5.25 Kd=5.6uM // 2xl2.pdf (14-mer) +2xl3 2.70 2010 5.25 Kd=5.6uM // 2xl2.pdf (14-mer) +3pj3 1.85 2011 5.25 IC50=5.6uM // 3pix.pdf (04L) +3r24 2.00 2011 5.25 Kd=5.59uM // 3r24.pdf (SAM) +3tdj 1.95 2011 5.25 Kd=5.6uM // 3tdj.pdf (3TJ) +3u1i 2.30 2011 5.25 Ki=5.6uM // 3u1i.pdf (5-mer) +4flk 1.47 2012 5.25 IC50=5.58uM // 4fli.pdf (Y10) +4j2c 1.80 2013 5.25 Kd=5.6uM // 4j2c.pdf (17-mer) +4pkv 2.50 2014 5.25 IC50=5.6uM // 4pkr.pdf (30R) +5b5f 1.20 2017 5.25 Kd=5.6uM // 5b5f.pdf (6F3) +5b5g 1.50 2017 5.25 Kd=5.6uM // 5b5f.pdf (6FX) +5du4 1.70 2016 5.25 Kd=5.6uM // 5dtw.pdf (5FF) +5nfa 1.59 2017 5.25 Kd=5.6uM // 5nf7.pdf (8VQ) +5q17 2.10 2017 5.25 IC50=5.64uM // 5q0i.pdf (9MV) +5twj 2.30 2017 5.25 Kd=5.58uM // 5twj.pdf (SAM) +5xup 2.10 2017 5.25 Kd=5.6uM // 5xup.pdf (12-mer) +5yie 2.10 2018 5.25 Ki=5.6uM // 5yia.pdf (8VF) +6a03 2.60 2019 5.25 Kd=5.67uM // 6a03.pdf (2BA) +6ccm 1.79 2018 5.25 IC50=5.6uM // 6cck.pdf (EXP) +6d4w 1.80 2019 5.25 IC50=5.6uM // 6d4q.pdf (FWJ) +6fc6 1.80 2018 5.25 Kd=5.6uM // 6fc6.pdf (11-mer) +6qtm 3.00 2019 5.25 Kd=5.57uM // 6qsz.pdf (17-mer) +1v0o 1.90 2004 5.26 IC50=5.50uM // 1v0o.pdf (INR) +1w4q 1.68 2005 5.26 Ki=5.5uM // 1w4q.pdf (UMF) +2brn 2.80 2005 5.26 IC50=5.5uM // 2brn.pdf (DF1) +2oz6 2.80 2008 5.26 Kd=5.5uM // 2oz6.pdf (CMP) +2qft 1.55 2007 5.26 Ki=5.5uM // 2qfq.pdf (GPJ) +2vcb 2.20 2008 5.26 Kd=5.5uM // 2vc9.pdf (OAN) +3n9s 1.85 2010 5.26 Kd=5.5uM // 3n9r.pdf (TD4) +3sb0 2.20 2012 5.26 IC50=5.5uM // 3s9i.pdf (I93) +3twx 1.80 2011 5.26 Kd=5.5uM // 3twr.pdf (16-mer) +4jaj 2.70 2013 5.26 IC50=5.54uM // 4jai.pdf (XU1) +4l1u 2.42 2013 5.26 Kd=5.45uM // 4l1u.pdf (13-mer) +4omj 1.60 2015 5.26 Kd=5.44uM // 4omj.pdf (2TX) +4qz5 2.80 2015 5.26 IC50=5.452uM // 4qux.pdf (04C) +4r5x 1.85 2014 5.26 Ki=5.5uM // 4r5t.pdf (R5X) +4w9g 2.70 2014 5.26 Kd=5.53uM // 4w9c.pdf (3JV) +5a7i 2.89 2016 5.26 IC50=5.5uM // 5a7i.pdf (B6K) +5akz 2.18 2015 5.26 IC50=5.49uM // 5ai0.pdf (6NX) +5c7c 2.32 2015 5.26 IC50=5.5uM // 5c0k.pdf (4YC) +5gs9 2.50 2016 5.26 Kd=5.5uM // 5gs9.pdf (ARG) +5iq6 3.00 2016 5.26 Kd=5.5uM // 5iq6.pdf (6CJ) +5kxc 1.80 2016 5.26 Kd=5.45uM // 5kxc.pdf (6Y2) +5vlk 2.20 2017 5.26 IC50=5.55uM // 5vl7.pdf (11-mer) +6bcr 1.99 2018 5.26 Kd=5.5uM // 6bcr.pdf (14-mer) +6fdp NMR 2018 5.26 Kd=5.5uM // 6fdp.pdf (9-mer) +6m8a 1.75 2019 5.26 IC50=5.5uM // 6m8a.pdf (LU2) +6q2y 1.00 2019 5.26 Ki=5.5uM // 6ibs.pdf (HCQ) +6t1i 1.80 2019 5.26 Kd=5.5uM // 6t1i.pdf (M7W) +1qca 2.20 1995 5.27 Ki=5.4uM // 1qca.pdf (FUA) +2az5 2.10 2005 5.27 Kd=5.36uM // 2az5.pdf (307) +2lsv NMR 2013 5.27 Kd=5.41uM // 2lsv.pdf (9-mer) +2x7u 2.12 2010 5.27 Ki=5340nM // 2x7s.pdf (WZA) +3bmo 1.60 2008 5.27 Ki=5.4uM // 3bmc.pdf (AX4) +3chp 2.10 2008 5.27 IC50=5400nM // 3cho.pdf (4BO) +3g2u 2.30 2009 5.27 Kd=5.4uM // 3g2u.pdf (13-mer) +3sz9 2.10 2011 5.27 IC50=5.4uM // 3sz9.pdf (I3E) +3tkw 1.55 2012 5.27 Kd=5.4uM // 3tkg.pdf (017) +3zrc 2.90 2012 5.27 Kd=5.4uM // 3zrc.pdf (L8B) +4jfs 2.00 2013 5.27 Ki=5.4uM // 4jfs.pdf (16Z) +4pl4 3.00 2014 5.27 IC50=5.4uM // 4pl3.pdf (31K) +4r6w 1.59 2014 5.27 Kd=5.4uM // 4r6w.pdf (SAH) +4r6x 2.55 2014 5.27 Kd=5.4uM // 4r6w.pdf (SAH) +4yzm 3.00 2015 5.27 IC50=5.38uM // 4yzm.pdf (4K4) +4zx6 2.05 2016 5.27 Ki=5.4uM // 4zw3.pdf (4U6) +5hwu 2.10 2016 5.27 Kd=5.35uM // 5hva.pdf (DUP) +5ir1 2.48 2016 5.27 Kd>5.4uM // 5ir1.pdf (12-mer) +5irr 2.04 2017 5.27 Kd=5.4uM // 5irr.pdf (GSP) +5ltn 1.88 2017 5.27 Kd=5.38uM // 5ltn.pdf (XI7) +5mxo 1.20 2017 5.27 Kd=5.4uM // 5mhc.pdf (3-mer) +5v5d 2.10 2017 5.27 IC50=5.4uM // 5v5d.pdf (8OY) +6cj1 1.53 2018 5.27 IC50=5.42uM // 6cd4.pdf (F2S) +1b46 1.80 1999 5.28 Kd=5200nM // 1b46.pdf (3-mer) +1ckb 1.90 1995 5.28 Kd=5.2uM // 1ckb.pdf (10-mer) +1f5l 2.10 2001 5.28 Ki=5.3uM // 1f5l.pdf (AMR) +1kfy 3.60 2002 5.28 Ki=5.2uM // 1kfy.pdf (BRS) +1s5q NMR 2004 5.28 Kd=5.2uM // 1s5q.pdf (16-mer) +2uw4 2.00 2007 5.28 IC50=5.2uM // 2uw3.pdf (L15) +2vip 1.72 2008 5.28 IC50=5.2uM // 2vin.pdf (L1R) +2x2l 2.00 2010 5.28 IC50=5.3uM // 2x2k.pdf (X2L) +2yjq 2.25 2011 5.28 Ki=5.2uM // 2yjq.pdf (3-mer) +3bbf 1.70 2008 5.28 Kd=5.2uM // 3bbb.pdf (GDP) +3coj 3.21 2008 5.28 Kd=5.2uM // 3coj.pdf (13-mer) +3hxc 1.95 2009 5.28 IC50=5.2uM // 3hxb.pdf (BD6) +3o5x 2.00 2010 5.28 Ki=5.2uM // 3o5x.pdf (JZG) +3t4h 1.65 2012 5.28 IC50=5.2uM // 3t3y.pdf (MD5) +3zmh 2.30 2013 5.28 IC50=5.267uM // 3zmh.pdf (L62) +4e70 1.61 2013 5.28 Kd=5.26uM // 4e70.pdf (N7I) +4gxl 2.02 2013 5.28 Kd=5.2uM // 4gxl.pdf (14-mer) +4j46 1.42 2013 5.28 Ki=5.24uM // 4j44.pdf (4-mer) +4n9b 2.86 2014 5.28 Kd=5.2uM // 4n9b.pdf (2HH) +5e0m 1.65 2015 5.28 Kd=5.2uM // 5e0l.pdf (13-mer) +5ect 1.30 2016 5.28 Kd=5.2uM // 5ect.pdf (DUP) +5faq 1.96 2016 5.28 Kd=5.3uM // 5fa7.pdf (5VW) +5g5f 2.30 2017 5.28 Kd=5.2uM // 5g5f.pdf (GSH) +5ief 2.38 2016 5.28 IC50=5.2uM // 5f0e.pdf (NBV) +5urj 2.75 2017 5.28 IC50=5.3uM // 5urj.pdf (8LS) +5urm 2.80 2017 5.28 IC50=5.3uM // 5urj.pdf (8LV) +5vqq 2.55 2017 5.28 IC50=5.3uM // 5vqq.pdf (9JP) +5xpi 2.20 2018 5.28 Kd=5.2uM // 5xpi.pdf (8C3) +6ajy 1.60 2019 5.28 Kd=5.3uM // 6ajv.pdf (A0R) +6d07 2.10 2019 5.28 Kd=5.2uM // 6d07.pdf (16-mer) +6ei4 2.00 2018 5.28 IC50=5.25uM // 5oae.pdf (B5N) +6g0w 2.34 2018 5.28 IC50=5.2uM // 6g0w.pdf (EGW) +6qlp 1.08 2019 5.28 Kd=5.2uM // 6qln.pdf (J3Q) +6sfc 2.00 2019 5.28 Kd=5.2uM // 6sfb.pdf (L9T) +1c88 1.80 2000 5.29 Ki=5.1uM // 1c88.pdf (OTA) +1wum NMR 2005 5.29 IC50=5.1uM // 1wum.pdf (NP2) +2wc4 1.70 2009 5.29 Kd=5.1uM // 2wbg.pdf (AMF) +2xzw 1.95 2010 5.29 Kd=5.1uM // 2xul.pdf (AKG) +3che 2.05 2008 5.29 IC50=5.1uM // 3ch9.pdf (4-mer) +3pcu 2.00 2011 5.29 Kd=5.08uM // 3pcu.pdf (LX8) +4fll 1.50 2012 5.29 IC50=5.14uM // 4fli.pdf (YZ6) +4mhs 2.00 2014 5.29 Ki=5.14uM // 4mho.pdf (26Q) +4u0g 3.20 2014 5.29 IC50=5.1uM // 4u0g.pdf (7-mer) +4wy1 1.98 2015 5.29 IC50=5.1uM // 4wy1.pdf (3VO) +5hrv 1.70 2016 5.29 Kd=5.1uM // 5hrv.pdf (64C) +5hrx 1.73 2016 5.29 Kd=5.1uM // 5hrv.pdf (64F) +5y59 2.40 2017 5.29 Kd=5.1uM // 5y58.pdf (12-mer) +5yls 3.00 2018 5.29 Kd=5.13uM // 5xiw.pdf (Y50) +6d08 2.10 2019 5.29 Kd=5.1uM // 6d07.pdf (16-mer) +6p5w 1.69 2019 5.29 IC50=5.1uM // 6p5v.pdf (O0A) +1a69 2.10 1998 5.30 Ki=5uM // 1a69.pdf (FMB) +1di9 2.60 2000 5.30 IC50=5uM // 1di9.pdf (MSQ) +1g9a 2.10 2002 5.30 IC50=5uM // 1g9a.pdf (BAB) +1g9b 2.00 2002 5.30 IC50=5uM // 1g9b.pdf (BAB) +1g9c 2.35 2002 5.30 IC50=5uM // 1g9c.pdf (BAB) +1g9d 2.20 2002 5.30 IC50=5uM // 1g9d.pdf (BAB) +1h6h 1.70 2001 5.30 Kd=5.0uM // 1h6h.pdf (PIB) +1jg0 2.00 2002 5.30 IC50=5.0uM // 1jg0.pdf (DDT) +1o0f 1.50 2003 5.30 Ki=5uM // 1o0f.pdf (A3P) +1p4u 2.20 2003 5.30 Kd=5uM // 1p4u.pdf (13-mer) +1pdq 1.76 2003 5.30 Kd=5uM // 1pdq.pdf (18-mer) +1pr1 2.30 2003 5.30 Ki=5uM // 1pr1.pdf (FMB) +1srg 1.80 1994 5.30 Kd=5uM // 1srg.pdf (MHB) +1v2h 2.70 2004 5.30 IC50=5uM // 1v2h.pdf (GUN) +1vyq 2.40 2005 5.30 Ki=4.98uM // 1vyq.pdf (DUX) +1w0x 2.20 2005 5.30 IC50=5uM // 1w0x.pdf (OLO) +1xbb 1.57 2004 5.30 Ki=5.0uM // 1xbb.pdf (STI) +1yxd 2.00 2005 5.30 Ki=5uM // 1yxd.pdf (LYS) +2fsa 1.90 2006 5.30 Kd=5.0uM // 2f6j.pdf (15-mer) +2gph 1.90 2006 5.30 Kd=5uM // 2gph.pdf (16-mer) +2ke1 NMR 2009 5.30 Kd=5uM // 2ke1.pdf (10-mer) +2m3o NMR 2013 5.30 Kd~5uM // 2m3o.pdf (11-mer) +2o1v 2.45 2007 5.30 Kd=5uM // 2o1u.pdf (ADP) +2oyk 1.50 2007 5.30 Ki=5uM // 2oyk.pdf (9MR) +2q7q 1.60 2007 5.30 Kd=5uM // 2hj4.pdf (C2B) +2vj1 2.25 2008 5.30 IC50=5uM // 2v6n.pdf (XP1) +2vk6 1.50 2008 5.30 Ki=5uM // 2vk6.pdf (DAN) +2ww0 2.80 2009 5.30 Ki=5uM // 2wvz.pdf (SWA) +2zxb 2.61 2009 5.30 Ki=5.0uM // 2zwz.pdf (ZXB) +3b9s 1.80 2008 5.30 IC50=5uM // 3b9s.pdf (RW1) +3btr 2.60 2008 5.30 Kd=5uM // 3btr.pdf (15-mer) +3ckr 2.70 2008 5.30 Ki=5.001uM // 3ckp.pdf (009) +3cpc 2.40 2008 5.30 IC50=5uM // 3cp9.pdf (C52) +3ebb 1.90 2009 5.30 Kd=5uM // 3ebb.pdf (10-mer) +3elj 1.80 2008 5.30 IC50=5uM // 3ekn.pdf (GS7) +3eql 2.70 2008 5.30 IC50=4.99uM // 3eql.pdf (MXP) +3gpo 1.90 2009 5.30 Kd=5uM // 3gpo.pdf (APR) +3hs8 1.90 2010 5.30 Kd=5uM // 3hs8.pdf (12-mer) +3jzf 2.13 2009 5.30 IC50=5uM // 3jzf.pdf (JZK) +3jzi 2.31 2009 5.30 IC50=5uM // 3jzi.pdf (JZL) +3p8h 2.55 2010 5.30 Kd=5uM // 3p8h.pdf (P8H) +3p9l 2.00 2011 5.30 Kd=5uM // 3p9l.pdf (8-mer) +3pgl 2.35 2011 5.30 Ki=5uM // 3pgl.pdf (RZX) +3ppo 2.70 2011 5.30 Kd=5uM // 3ppo.pdf (DCK) +3q2a 1.99 2011 5.30 Ki~5uM // 3q14.pdf (PAB) +3r8u 2.00 2012 5.30 IC50=5uM // 3qqk.pdf (Z31) +3ri1 2.10 2011 5.30 Kd=5uM // 3rhx.pdf (3RH) +3upv 1.60 2012 5.30 Kd=5uM // 3upv.pdf (7-mer) +4dhu 1.67 2013 5.30 IC50=5uM // 3t0l.pdf (0KH) +4dx9 2.99 2013 5.30 Kd=5.0uM // 4dx8.pdf (15-mer) +4e5i 2.94 2012 5.30 Ki=5.01uM // 4e5f.pdf (0N9) +4emt 1.50 2012 5.30 Kd~5uM // 4emt.pdf (C2E) +4jvi 2.90 2013 5.30 IC50=5uM // 4jvd.pdf (QZN) +4mic 2.45 2014 5.30 Ki=4.98uM // 4mho.pdf (26Y) +4nuf 2.80 2014 5.30 IC50=5uM // 4nuf.pdf (16-mer) +4o55 2.24 2014 5.30 IC50=5.03uM // 4o0j.pdf (LF9) +4ob0 1.20 2014 5.30 Ki=5.0uM // 4ob0.pdf (PBC) +4oem 1.52 2015 5.30 Ki=5.0uM // 4oel.pdf (2-mer) +4wi1 1.65 2016 5.30 IC50=5uM // 4q15.pdf (3O6) +4x1q 2.28 2015 5.30 Kd=5.04uM // 4x1n.pdf (10-mer) +4xsy 4.01 2015 5.30 Ki~5uM // 4xsx.pdf (42T) +4xue 2.30 2015 5.30 IC50>5000nM // 4xuc.pdf (43J) +4z0d 2.10 2016 5.30 Kd=5uM // 4z09.pdf (13-mer) +4z0e 1.90 2016 5.30 Kd=5uM // 4z09.pdf (13-mer) +5a85 1.72 2015 5.30 IC50=5.01uM // 5a81.pdf (78J) +5ajp 1.65 2015 5.30 Kd=5uM // 5ajn.pdf (17-mer) +5bwb 2.57 2015 5.30 Ki=5uM // 5bwb.pdf (4VV) +5dah 2.61 2015 5.30 Kd=5uM // 5dah.pdf (11-mer) +5eyr 1.57 2016 5.30 Kd=5uM // 5eyr.pdf (5T0) +5icz 2.55 2016 5.30 Kd=5000nM // 5icz.pdf (12-mer) +5n16 1.76 2017 5.30 Kd=5uM // 5n16.pdf (8FN) +5v3r 1.91 2018 5.30 Ki=5uM // 5v3r.pdf (18-mer) +5vnb 2.40 2018 5.30 Kd=5.0uM // 5vna.pdf (10-mer) +5w19 2.10 2018 5.30 Kd~5uM // 5w19.pdf (9TD) +5x9o 1.58 2017 5.30 Kd=5uM // 5x9o.pdf (80R) +5yji 1.99 2018 5.30 IC50=5.0uM // 5yjf.pdf (8WO) +6d2o 1.90 2018 5.30 Ki=5uM // 6d2o.pdf (4MZ) +6eeb 1.96 2019 5.30 Kd=5uM // 6eeb.pdf (J6P) +6fvn 3.14 2019 5.30 Kd=4.99uM // 6fvl.pdf (6-mer) +6ml9 1.69 2019 5.30 Kd=5uM // 6mku.pdf (ARG) +6qha 1.82 2019 5.30 IC50=5.01uM // 6qh9.pdf (J2Q) +6qqu 1.59 2019 5.30 Kd=5.0uM // 6qqu.pdf (JF8) +6r1w 1.35 2019 5.30 Ki=5.0uM // 6r0q.pdf (JPW) +1hk4 2.40 2003 5.31 Kd=4.9uM // 1hk4.pdf (T44) +1mfd 2.10 1994 5.31 Kd=4.9uM // 1mfd.pdf (3-mer) +3fcb 1.80 2009 5.31 IC50=4.9uM // 3fc8.pdf (IFB) +3m53 1.85 2010 5.31 Kd=4.9uM // 3m53.pdf (11-mer) +3v2o 1.89 2012 5.31 Kd=4.9uM // 3uxg.pdf (19-mer) +4m3f 2.00 2014 5.31 IC50=4.9uM // 4m3b.pdf (2D1) +4mzk 1.82 2013 5.31 IC50=4.9uM // 4mzj.pdf (19-mer) +4or6 2.29 2015 5.31 Kd=4.9uM // 4or6.pdf (GDP) +4u1b 1.89 2015 5.31 Ki=4.9uM // 4u1b.pdf (Q08) +4wvt 1.96 2015 5.31 IC50=4.87uM // 4wvs.pdf (6-mer) +4x6k 1.94 2015 5.31 IC50=4.87uM // 4x47.pdf (3XR) +5d0j 2.60 2016 5.31 Kd=4.93uM // 5d0j.pdf (9-mer) +5eij 1.99 2016 5.31 Ki=4860nM // 5eij.pdf (5OT) +5j47 1.99 2016 5.31 IC50=4.9uM // 5j47.pdf (6JJ) +5km0 1.53 2017 5.31 Kd=4.9uM // 5kly.pdf (IMP) +5n2z 1.37 2017 5.31 Kd=4.9uM // 5mnr.pdf (8JH) +6ezi 1.50 2018 5.31 Kd=4.9uM // 6ezi.pdf (10-mer) +1al8 2.20 1997 5.32 Ki=4.8uM // 1al8.pdf (DHP) +1lvu 2.05 2003 5.32 Kd=4.8uM // 1lvu.pdf (9PP) +1mqj 1.65 2003 5.32 IC50=4.76uM // 1mqj.pdf (HWD) +1oim 2.15 2003 5.32 Kd=4.8uM // 1oim.pdf (NOJ) +1y20 1.40 2005 5.32 Ki=4.8uM // 1y20.pdf (1AC) +2f6z 1.70 2005 5.32 IC50=4.8uM // 2f6z.pdf (UN5) +2w9r 1.70 2009 5.32 Kd=4.8uM // 2w9r.pdf (11-mer) +3rpy 1.90 2012 5.32 IC50=4.8uM // 3qqk.pdf (27Z) +3sqq 1.85 2012 5.32 IC50=4.8uM // 3qqk.pdf (99Z) +3tv5 2.80 2011 5.32 Kd=4.8uM // 3tv5.pdf (RCP) +3uig 2.40 2012 5.32 Kd=4.8uM // 3uig.pdf (15-mer) +3v3m 1.96 2013 5.32 IC50=4.8uM // 3v3m.pdf (0EN) +4h2j 1.81 2012 5.32 IC50=4.8uM // 3sgt.pdf (0YU) +4hbw 1.69 2012 5.32 IC50=4.8uM // 4e96.pdf (14Z) +4ipi 1.75 2013 5.32 Kd=4.8uM // 4ipi.pdf (LMR) +4m7y 1.80 2014 5.32 IC50=4.8uM // 4m7x.pdf (2GH) +4qag 1.71 2014 5.32 IC50=4.8uM // 4qag.pdf (F95) +4r07 2.00 2015 5.32 Kd=4.8uM // 4r07.pdf (UCG) +4us3 2.10 2014 5.32 Kd=4.8uM // 4us3.pdf (TRP) +4us4 2.60 2014 5.32 Kd=4.8uM // 4us3.pdf (TRP) +4xjr 3.00 2015 5.32 IC50=4.8uM // 4xjr.pdf (OEL) +4yb6 1.98 2016 5.32 Kd=4.8uM // 4yb5.pdf (HIS) +5ayy 3.09 2016 5.32 Kd=4.8uM // 5ayy.pdf (NTM) +5g1z 1.50 2017 5.32 Ki=4.74uM // 5g1z.pdf (U53) +5ks7 2.90 2016 5.32 Kd=4.8uM // 5ks7.pdf (2BA) +5mlo 1.96 2017 5.32 Kd=4.8uM // 5mlo.pdf (15-mer) +5n17 1.60 2017 5.32 Kd=4.8uM // 5n16.pdf (8FK) +5t4u 1.50 2017 5.32 IC50=4800nM // 5t4u.pdf (12Q) +6g0z 2.15 2018 5.32 Kd=4.84uM // 6g0z.pdf (GDP) +6h1u 1.68 2018 5.32 Kd=4.8uM // 6h1u.pdf (ASP) +6pno 1.82 2019 5.32 Ki=4.8uM // 6pnm.pdf (ORM) +6qmu 1.98 2019 5.32 Kd=4.8uM // 6qmu.pdf (ZCQ) +2c80 2.30 2006 5.33 Kd=4.7uM // 2c80.pdf (GTX) +2n14 NMR 2016 5.33 Kd=4.7uM // 2mwy.pdf (49H) +3arx 1.16 2011 5.33 Kd=4.7uM // 3arp.pdf (POY) +3ftq 2.90 2009 5.33 Kd=4.7uM // 3ftq.pdf (GNP) +3gjq 2.60 2009 5.33 Ki=4.7uM // 3gjq.pdf (5-mer) +3hxe 1.95 2009 5.33 IC50=4.7uM // 3hxb.pdf (BD8) +3ml4 2.60 2010 5.33 Kd=4.7uM // 3ml4.pdf (13-mer) +3ozs 1.44 2011 5.33 Ki=4645nM // 3nw9.pdf (OZS) +3q1x 1.59 2011 5.33 Ki=4.7uM // 3p47.pdf (SER) +3rzi 1.95 2012 5.33 Kd=4.7uM // 3rzi.pdf (TRP) +3wi6 2.99 2013 5.33 IC50=4.7uM // 3wi6.pdf (YRZ) +4b3u 1.80 2012 5.33 IC50=4.7uM // 4arw.pdf (NWL) +4giu 1.67 2013 5.33 Ki=4.7uM // 4giu.pdf (636) +4mcd 1.55 2013 5.33 IC50=4.7uM // 4mcb.pdf (22L) +4mep 1.85 2013 5.33 IC50=4.7uM // 4men.pdf (24Y) +4xy9 1.83 2015 5.33 Kd=4651nM // 4xy8.pdf (43U) +5cqx 1.63 2016 5.33 Kd=4.7uM // 5cqx.pdf (15-mer) +5n8e 1.10 2017 5.33 Kd=4.7uM // 5n7x.pdf (13-mer) +5nf9 1.87 2017 5.33 Kd=4.7uM // 5nf7.pdf (8VW) +5nhz 1.85 2017 5.33 IC50=4.7uM // 5mm9.pdf (8XZ) +5q12 2.00 2017 5.33 IC50=4.64uM // 5q0i.pdf (9MA) +5zh5 3.08 2018 5.33 IC50=4.64uM // 5zh2.pdf (9CX) +6eb1 2.20 2019 5.33 IC50=4.65uM // 6eb1.pdf (J3M) +6fav 1.40 2018 5.33 Kd=4.7uM // 6fau.pdf (8-mer) +6u6w 1.20 2019 5.33 Kd=4.71uM // 6u5m.pdf (Q0Y) +1aqc 2.30 1997 5.34 Kd=4.56uM // 1aqc.pdf (10-mer) +1hee 1.75 2001 5.34 Ki=4.6uM // 1hee.pdf (LHY) +1jwu 2.30 2003 5.34 Kd=4.6uM // 1jwm.pdf (13-mer) +1k06 1.80 2001 5.34 Ki=4.6uM // 1k06.pdf (BZD) +1k08 2.26 2001 5.34 Ki=4.6uM // 1k08.pdf (BZD) +1zgi 2.20 2005 5.34 Ki=4.6uM // 1zgi.pdf (382) +2qnb 1.80 2008 5.34 Ki=4.6uM // 2qnb.pdf (BZD) +3atv 1.58 2011 5.34 Kd=4610nM // 3atu.pdf (ADP) +3efs 2.30 2009 5.34 Kd=4.6uM // 3efr.pdf (ATP) +3hkq 1.70 2009 5.34 Ki=4.55uM // 3hkq.pdf (1SD) +3k4q 2.20 2010 5.34 Ki=4.6uM // 3k4q.pdf (IHS) +3kqt 2.40 2010 5.34 Kd=4.6uM // 3kpj.pdf (ES7) +3nee 1.55 2010 5.34 Kd=4.6uM // 3nee.pdf (B72) +3nrz 1.80 2010 5.34 Kd=4.6uM // 3nrz.pdf (HPA) +3qiy 2.30 2011 5.34 Ki=4.6uM // 3qiy.pdf (QI1) +3v3v 2.70 2012 5.34 IC50=4.6uM // 3v3v.pdf (MYU) +3vb5 1.95 2012 5.34 IC50=4.6uM // 3vb4.pdf (5-mer) +3vv7 2.10 2012 5.34 IC50=4.6uM // 3vv6.pdf (0B1) +3zyr 1.65 2012 5.34 Kd=4.6uM // 3zyr.pdf (8-mer) +4j06 2.00 2013 5.34 IC50=4.6uM // 4iz0.pdf (1JG) +4mg5 2.05 2014 5.34 Kd=4.53uM // 4mg5.pdf (27E) +4o78 1.34 2014 5.34 IC50=4.6uM // 4o70.pdf (SAV) +4wrq 2.41 2015 5.34 Kd=4.6uM // 4wrq.pdf (18-mer) +5l4m 1.58 2016 5.34 Kd=4.6uM // 5jid.pdf (SBK) +5o9y 1.57 2018 5.34 Kd=4.60uM // 5o9o.pdf (9PN) +5u14 1.95 2017 5.34 Kd=4.6uM // 5u0v.pdf (7PV) +5wp5 1.50 2017 5.34 Kd=4.6uM // 5wp4.pdf (SAH) +5yr6 1.75 2018 5.34 Ki=4.57uM // 5yr6.pdf (TN4) +6ap7 1.51 2018 5.34 Kd=4.6uM // 6ap6.pdf (BNY) +6cd4 1.23 2018 5.34 IC50=4.59uM // 6cd4.pdf (EX1) +1ql9 2.30 2000 5.35 Ki=4.45uM // 1ql9.pdf (ZEN) +1wb0 1.65 2005 5.35 IC50=4.5uM // 1wb0.pdf (5-mer) +2fxv 2.05 2006 5.35 Kd=4.5uM // 2fxv.pdf (5GP) +2gkl 1.86 2007 5.35 Ki=4.5uM // 2gkl.pdf (PD2) +2gqn 1.80 2007 5.35 IC50=4.5uM // 2fq6.pdf (BLP) +2h13 1.58 2006 5.35 Kd=4.5uM // 2h13.pdf (10-mer) +2ltz NMR 2012 5.35 Kd=4.5uM // 2ltv.pdf (15-mer) +2xyu 2.12 2011 5.35 IC50=4.5uM // 2xyu.pdf (Q9G) +3bc4 1.82 2008 5.35 Ki=4.5uM // 3bc4.pdf (LLG) +3e9b 2.15 2008 5.35 Ki=4.5uM // 3e6k.pdf (S2C) +3g8e 3.00 2009 5.35 Kd=4.5uM // 3g8e.pdf (IS1) +3hkn 1.80 2009 5.35 Ki=4.51uM // 3hkn.pdf (MFS) +3r8i 2.30 2012 5.35 Kd=4.5uM // 3r8i.pdf (XCX) +3v2x 1.85 2012 5.35 Kd=4.5uM // 3uxg.pdf (11-mer) +4b9h 2.10 2013 5.35 Kd=4.5uM // 4b9h.pdf (4-mer) +4blb 2.80 2013 5.35 Kd=4.47uM // 4blb.pdf (17-mer) +4ef4 2.15 2012 5.35 Kd=4.42uM // 4ef4.pdf (C2E) +4ep2 1.90 2012 5.35 Kd=4.43uM // 4ep2.pdf (8-mer) +4ie2 2.21 2013 5.35 IC50=4.5uM // 4ie1.pdf (1EC) +4k6w 1.50 2014 5.35 IC50=4.5uM // 4k6t.pdf (1P0-18D) +4k76 1.75 2014 5.35 Ki=4.5uM // 4joe.pdf (10-mer) +4lkd 2.31 2013 5.35 Kd=4.5uM // 4lkd.pdf (4-mer) +4rcp 1.60 2014 5.35 IC50=4.42uM // 4rcp.pdf (5-mer) +4wgi 1.85 2014 5.35 IC50=4.5uM // 4wgi.pdf (3M6) +4yef 1.72 2015 5.35 Kd=4.44uM // 4yee.pdf (4CQ) +4yx9 1.75 2015 5.35 Ki=4.5uM // 4yx9.pdf (4HY) +5jnn 2.30 2016 5.35 IC50=4504nM // 5jnn.pdf (6LM) +5l26 3.40 2017 5.35 Kd=4.5uM // 5l24.pdf (URI) +5llm 3.25 2017 5.35 IC50=4.5uM // 5llm.pdf (6Z6) +5u11 1.99 2017 5.35 Kd=4.5uM // 5u0v.pdf (7PS) +6an1 2.69 2018 5.35 Kd=4.5uM // 6an1.pdf (BKY) +6ep4 2.30 2017 5.35 Ki=4.5uM // 6ep4.pdf (DME) +6of5 2.30 2019 5.35 Ki=4.5uM // 6of5.pdf (MFJ) +6pgc 1.81 2019 5.35 Kd=4.5uM // 6pg3.pdf (OJJ) +6qls 1.05 2019 5.35 Kd=4.5uM // 6qln.pdf (HRK) +6tld 1.61 2019 5.35 IC50=4.44uM // 6tld.pdf (NK5) +1adl 1.60 1994 5.36 Kd=4.4uM // 1adl.pdf (ACD) +1oy7 2.70 2003 5.36 Ki=4.4uM // 1oy7.pdf (9-mer) +1w6y 2.10 2005 5.36 Kd=4.4uM // 1w6y.pdf (EQU) +1yvz 2.20 2005 5.36 IC50=4.4uM // 1yvz.pdf (JPC) +2nng 1.20 2007 5.36 Kd=4.4uM // 2nmx.pdf (ZYX) +2qaf 1.95 2008 5.36 IC50=4.4uM // 2q8z.pdf (U5P) +2qlj 2.60 2007 5.36 Ki=4.4uM // 2ql5.pdf (5-mer) +2qn3 1.96 2008 5.36 Ki=4.4uM // 2qn3.pdf (F55) +3bv9 1.80 2008 5.36 Ki=4.4uM // 3bv9.pdf (6-mer) +3ldq 1.90 2011 5.36 Ki=4.32uM // 3ldl.pdf (3P1) +3mf5 2.00 2010 5.36 Kd=4.32uM // 3mf5.pdf (HJZ) +3ncq 1.24 2010 5.36 Kd=4.4uM // 3ncq.pdf (ATP) +3u3z 1.50 2012 5.36 Kd=4.4uM // 3szm.pdf (4-mer) +4c1d 1.20 2014 5.36 IC50=4.4uM // 4c1c.pdf (X8Z) +4el9 1.55 2012 5.36 IC50=4.37uM // 3ubd.pdf (AFE) +4hby 1.59 2012 5.36 IC50=4.4uM // 4e96.pdf (13F) +4kod 2.96 2013 5.36 Kd=4.37uM // 4kln.pdf (ADP) +4pyq 1.39 2014 5.36 IC50=4.4uM // 4p7k.pdf (2X1) +4qwi 2.60 2015 5.36 IC50=4.401uM // 4qux.pdf (3BV) +5drt 2.69 2016 5.36 IC50=4.4uM // 5drt.pdf (5EG) +5eou 2.40 2016 5.36 Kd=4.37uM // 5eou.pdf (ATP) +5obr 2.62 2017 5.36 Ki=4.4uM // 5obj.pdf (9QT) +5ol3 1.58 2018 5.36 Kd=4.32uM // 5ol3.pdf (18-mer) +5q0l 2.50 2017 5.36 IC50=4.36uM // 5q0i.pdf (9KY) +5t4e 1.77 2016 5.36 IC50=4376nM // 5t4b.pdf (75L) +6afe 1.50 2018 5.36 Kd=4.4uM // 6af5.pdf (72T) +6cer 2.69 2018 5.36 Kd=4.39uM // 6cer.pdf (TDP) +6chq 1.79 2018 5.36 IC50=4.4uM // 6chl.pdf (F0V) +6erv 2.06 2018 5.36 Kd=4.32uM // 6erv.pdf (18-mer) +6erw 1.89 2018 5.36 Kd=4.32uM // 6erw.pdf (18-mer) +6fu1 1.55 2019 5.36 IC50=4.4uM // 6fu1.pdf (E7Q) +6gu3 2.65 2018 5.36 Kd=4400nM // 6gu2.pdf (FB8) +6m8b 1.80 2019 5.36 IC50=4.4uM // 6m8b.pdf (KMP) +6os5 1.66 2019 5.36 Kd=4.4uM // 6os3.pdf (TRP) +6p7q 1.66 2019 5.36 Kd=4.4uM // 6p7p.pdf (2-mer) +6uyz 1.40 2019 5.36 Kd=4.4uM // 6uys.pdf (17-mer) +1gpk 2.10 2002 5.37 Ki=4.3uM // 1gpk.pdf (HUP) +1sgu 1.90 2004 5.37 Ki=4235nM // 1sgu.pdf (MK1) +2glm 2.60 2007 5.37 Ki=4.3uM // 2gll.pdf (SCB) +2h2d 1.70 2006 5.37 Kd=4.3uM // 2h2d.pdf (18-mer) +2hj4 1.80 2007 5.37 Kd=4.29uM // 2hj4.pdf (PNZ) +2oc1 2.70 2007 5.37 Ki=4.3uM // 2obo.pdf (HU2) +3chf 1.95 2008 5.37 IC50=4.3uM // 3ch9.pdf (5-mer) +3lqj 1.90 2010 5.37 Kd=4.3uM // 3lqi.pdf (9-mer) +3qt6 2.05 2011 5.37 Ki=4.3uM // 3qt6.pdf (2P0) +3wmb 2.70 2014 5.37 Ki=4.28uM // 3wmb.pdf (NF1) +4dpy 2.14 2012 5.37 Ki=4.3uM // 4dpt.pdf (2P0) +4du8 2.10 2012 5.37 Ki=4.3uM // 4dpt.pdf (2P0) +4el5 2.00 2012 5.37 Ki=4.3uM // 4ej2.pdf (D1M) +4g0k 2.56 2012 5.37 Kd=4.3uM // 4g0k.pdf (0VS) +4lke 1.65 2013 5.37 Kd=4.3uM // 4lkd.pdf (4-mer) +4lkf 1.64 2013 5.37 Kd=4.3uM // 4lkd.pdf (4-mer) +4oow 2.57 2014 5.37 IC50=4.3uM // 4oow.pdf (CAQ) +4xc2 1.90 2015 5.37 Kd=4.3uM // 4xc2.pdf (11-mer) +5cdh 2.00 2016 5.37 Ki=4.3uM // 5cdh.pdf (TLA) +5dpw 2.19 2016 5.37 Kd=4.22uM // 5dpw.pdf (14-mer) +5etn 1.40 2016 5.37 Kd=4.3uM // 5etk.pdf (5RX) +5jdi 1.38 2016 5.37 IC50=4.3uM // 5jcj.pdf (6JO) +5uci 2.70 2018 5.37 Kd=4.27uM // 5uc4.pdf (874) +6aee 3.30 2019 5.37 Kd=4.28uM // 6aee.pdf (9-mer) +6ap6 1.65 2018 5.37 Kd=4.3uM // 6ap6.pdf (TLF) +6cb5 1.78 2018 5.37 Ki=4.3uM // 6cb5.pdf (EV7) +6e5g 2.43 2019 5.37 IC50=4.3uM // 6e5g.pdf (HUY) +6eyb 1.90 2018 5.37 Kd=4.22uM // 6ei5.pdf (C3Z) +6g15 1.65 2018 5.37 Kd=4.31uM // 6g0z.pdf (C1Z) +6imr 1.50 2019 5.37 IC50=4.3uM // 6im6.pdf (AJX) +6n0j 1.79 2019 5.37 Kd=4.3uM // 6n0j.pdf (K8S) +1g3e 1.80 2001 5.38 Ki=4.2uM // 1g3e.pdf (109) +1hs6 1.95 2001 5.38 IC50=4.2uM // 1hs6.pdf (BES) +1ke0 2.30 2002 5.38 Ki=4.2uM // 1ke0.pdf (CVB) +1thr 2.30 1994 5.38 IC50=4.2uM // 1thr.pdf (13-mer) +2h2j 2.45 2006 5.38 Kd=4.2uM // 2h2j.pdf (SFG) +2lty NMR 2012 5.38 Kd=4.2uM // 2ltv.pdf (15-mer) +2m0o NMR 2013 5.38 Kd=4.2uM // 2m0o.pdf (11-mer) +2ohu 2.35 2007 5.38 IC50=4.2uM // 2ohp.pdf (IP7) +2qhd 1.95 2007 5.38 Kd=4.2uM // 2qhd.pdf (DAO) +2vd7 2.25 2007 5.38 IC50=4.2uM // 2vd7.pdf (PD2) +2xke 2.20 2010 5.38 IC50=4.2uM // 2xk3.pdf (WI2) +3e85 1.95 2009 5.38 Kd=4.2uM // 3e85.pdf (BSU) +3sw9 3.05 2011 5.38 Kd=4.2uM // 3svm.pdf (12-mer) +3tif 1.80 2012 5.38 Kd=4.2uM // 3tif.pdf (ADP) +3tww 2.00 2011 5.38 Kd=4.2uM // 3twr.pdf (16-mer) +3ud8 2.37 2012 5.38 Kd=4.13uM // 3ud7.pdf (GNX-IDY) +3zyb 2.29 2011 5.38 Kd=4.2uM // 3zyb.pdf (4-mer) +4ebv 1.67 2012 5.38 IC50=4.2uM // 4ebv.pdf (0O7) +4f7v 1.73 2012 5.38 Kd=4.16uM // 4f7v.pdf (J1D) +4hlw 2.50 2013 5.38 IC50=4.2uM // 4hlw.pdf (17W) +4kz0 2.87 2013 5.38 IC50=4.2uM // 4kz0.pdf (1UJ) +4qvw 3.00 2015 5.38 IC50=4.138uM // 4qux.pdf (BO2) +4umq 2.60 2014 5.38 IC50=4.2uM // 4d2p.pdf (B5S) +5mek 1.74 2017 5.38 Kd=4.2uM // 5mek.pdf (A3P) +6baw 2.70 2018 5.38 Kd=4.2uM // 5vyy.pdf (D57) +6g8m 2.70 2018 5.38 IC50=4.18uM // 6g7f.pdf (EQE) +6n8y 1.55 2019 5.38 Kd=4.2uM // 6n8x.pdf (KFY) +6olx 1.44 2019 5.38 Kd=4.2uM // 6n8x.pdf (KFY) +6pyb 1.80 2019 5.38 IC50=4200nM // 6pya.pdf (P5G) +1hy7 1.50 2002 5.39 IC50=4.09uM // 1hy7.pdf (MBS) +1kyn 3.50 2002 5.39 IC50=4.1uM // 1kyn.pdf (KTP) +1qbv 1.80 1999 5.39 Ki=4100nM // 1qbv.pdf (PPX) +1uyi 2.00 2004 5.39 IC50=4.1uM // 1uyi.pdf (PUZ) +2h6b 2.20 2006 5.39 Kd=4.1uM // 2h6b.pdf (3C4) +2ltx NMR 2012 5.39 Kd=4.1uM // 2ltv.pdf (15-mer) +2v22 2.60 2008 5.39 IC50=4.1uM // 2v22.pdf (C35) +2wic 2.05 2010 5.39 Kd=4.1uM // 2wib.pdf (GNP) +2xpa 1.90 2011 5.39 IC50=4.1uM // 2xp3.pdf (4G5) +3e37 1.80 2009 5.39 IC50=4.05uM // 3e30.pdf (ED5) +3fc8 1.85 2009 5.39 IC50=4.1uM // 3fc8.pdf (IFA) +3fzc 2.00 2010 5.39 Ki=4.1uM // 3fv7.pdf (MXF) +3hkt 2.36 2009 5.39 Ki=4.1uM // 3hkt.pdf (2SD) +3hxb 2.25 2009 5.39 IC50=4.1uM // 3hxb.pdf (BD5) +3m1k 1.35 2010 5.39 Ki=4.1uM // 3m1k.pdf (BEW) +3so6 1.37 2012 5.39 Kd=4.1uM // 3so6.pdf (14-mer) +3tgs 2.70 2012 5.39 Kd=4.1uM // 3tgs.pdf (03G) +3vjt 2.00 2012 5.39 IC50=4.1uM // 3vjs.pdf (10R) +4btm 2.54 2013 5.39 Kd=4.1uM // 4btj.pdf (F8E) +4cl6 2.41 2015 5.39 Kd=4.05uM // 4cl6.pdf (7SB) +4ej8 2.35 2013 5.39 Kd=4.1uM // 4ej8.pdf (1F1) +4hxr 1.53 2013 5.39 IC50=4.1uM // 4hxk.pdf (1A4) +4hxs 1.43 2013 5.39 IC50=4.1uM // 4hxk.pdf (1A3) +4z88 2.09 2015 5.39 Kd=4.1uM // 4z88.pdf (17-mer) +5chk 2.20 2016 5.39 Kd=4.12uM // 5chk.pdf (55R) +5e1d 1.45 2015 5.39 Kd=4.1uM // 5e1b.pdf (6-mer) +5exx 3.31 2016 5.39 Kd=4.1uM // 5exs.pdf (C2E) +5i83 1.35 2016 5.39 IC50=4.1uM // 5i83.pdf (68Y) +5kbi 2.90 2016 5.39 Kd=4.12uM // 5kbe.pdf (CAQ) +5o9r 1.70 2018 5.39 Kd=4.09uM // 5o9o.pdf (9PK) +6f08 1.90 2018 5.39 Kd=4.06uM // 6f08.pdf (13-mer) +6ggb 1.32 2019 5.39 Kd=4.1uM // 6ggb.pdf (EXQ) +6ggf 1.32 2019 5.39 Kd=4.1uM // 6ggf.pdf (EXQ) +6ma2 2.10 2018 5.39 Kd=4.1uM // 6ma1.pdf (J9S) +1bp0 2.40 2000 5.40 Kd=4.0uM // 1bp0.pdf (UMP) +1bq3 2.70 1998 5.40 Ki=4uM // 1bq3.pdf (IHP) +1f8b 1.80 2001 5.40 Ki=4.0uM // 1f8b.pdf (DAN) +1m7i 2.50 2003 5.40 Kd=4.0uM // 1m7i.pdf (5-mer) +1mmr 2.40 1996 5.40 Ki=4.0uM // 1mmr.pdf (SRS) +1mxu 1.80 2003 5.40 IC50=4.0uM // 1mxu.pdf (BWD) +1my3 1.75 2003 5.40 IC50=4.0uM // 1my3.pdf (BWD) +1nym 1.20 2003 5.40 Ki=4.0uM // 1nym.pdf (CXB) +1ow6 2.35 2003 5.40 Kd=4uM // 1ow6.pdf (13-mer) +1ow7 2.60 2003 5.40 Kd=4uM // 1ow6.pdf (13-mer) +1ow8 2.85 2003 5.40 Kd=4uM // 1ow6.pdf (13-mer) +1pz5 1.80 2003 5.40 Kd=4uM // 1pz5.pdf (8-mer) +1r9l 1.59 2004 5.40 Kd=4uM // 1r9l.pdf (BET) +1t1r 2.30 2004 5.40 IC50=4uM // 1t1r.pdf (IMB) +1trd 2.50 1993 5.40 Ki=4uM // 1trd.pdf (PGH) +1tv6 2.80 2004 5.40 IC50=4uM // 1tv6.pdf (CP9) +1uu9 1.95 2004 5.40 IC50=4uM // 1uu9.pdf (BI3) +1uvs 2.80 1997 5.40 Ki=4uM // 1uvs.pdf (I11) +1yi3 2.50 2005 5.40 IC50=4.0uM // 1yi3.pdf (LY2) +2c1p 2.00 2006 5.40 Kd=4uM // 2c1p.pdf (FNZ) +2f35 1.87 2006 5.40 Kd=3.94uM // 2f35.pdf (UBC) +2g24 1.90 2006 5.40 IC50=4uM // 2g24.pdf (7IG) +2i80 2.19 2006 5.40 Ki=4uM // 2i80.pdf (G1L) +2jdm 1.70 2007 5.40 Kd=3.96uM // 2jdm.pdf (MFU) +2qg2 1.80 2008 5.40 Ki=4.0uM // 2qf6.pdf (A91) +2wzz 1.57 2010 5.40 IC50=4.0uM // 2wzx.pdf (ZX1) +3arr 1.65 2011 5.40 Kd=4.0uM // 3arp.pdf (PNX) +3b4p 1.70 2008 5.40 Kd=4.0uM // 3b4p.pdf (3B4) +3gwx 2.40 2000 5.40 IC50=4.0uM // 3gwx.pdf (EPA) +3ken 2.50 2010 5.40 IC50=4uM // 3ken.pdf (ZZD) +3l6h 2.30 2010 5.40 Kd=4uM // 3l6g.pdf (BET) +3m57 1.70 2010 5.40 Kd=4.0uM // 3m53.pdf (11-mer) +3pch 2.05 1998 5.40 Ki=4uM // 3pch.pdf (CHB) +3pma 2.20 2011 5.40 Kd=4uM // 3pma.pdf (SCR) +3qcl 2.40 2011 5.40 IC50=4.0uM // 3qce.pdf (NXV) +3rk5 2.00 2012 5.40 IC50=4.0uM // 3qqk.pdf (07Z) +4aph 1.99 2012 5.40 Ki=4.0uM // 4aph.pdf (8-mer) +4c5d 2.30 2014 5.40 Kd=4.0uM // 4c52.pdf (X0R) +4ij1 1.79 2013 5.40 Ki=4uM // 4giu.pdf (17C) +4jlh 2.09 2013 5.40 IC50=4.0uM // 4gvm.pdf (0L9) +4m3p 1.90 2014 5.40 Kd=4uM // 4m3p.pdf (HCS) +4nwd 2.60 2014 5.40 Ki=3.96uM // 4nwc.pdf (2QD) +4ozj 1.45 2014 5.40 Kd=4uM // 4ozj.pdf (ADP) +4ozn 2.60 2014 5.40 Kd=4uM // 4ozj.pdf (ATP) +4pin 1.90 2014 5.40 Kd=4uM // 4pin.pdf (AVI) +4rqz 2.40 2015 5.40 Kd=4.0uM // 4rqz.pdf (10-mer) +5anq 2.00 2016 5.40 IC50=3.98uM // 5anq.pdf (5YQ) +5ep7 1.20 2016 5.40 Kd=4uM // 5eic.pdf (5QR) +5eqp 2.35 2016 5.40 Kd=4uM // 5eqe.pdf (5R9) +5fjw 2.80 2015 5.40 Kd=4uM // 5fjw.pdf (9-mer) +5fns 1.79 2016 5.40 Kd=4uM // 5fnq.pdf (XYY) +5jiq 1.45 2016 5.40 IC50=4uM // 5jid.pdf (27M) +5jsj 2.35 2017 5.40 Kd=4uM // 5jsg.pdf (6PD) +5l9o 1.84 2016 5.40 Kd=4uM // 5l9g.pdf (GOP) +5lax 2.60 2016 5.40 IC50=4uM // 5jlz.pdf (15-mer) +5lsg 2.00 2017 5.40 Kd=4uM // 5lsg.pdf (QZQ) +5m2v 3.18 2017 5.40 Ki=4.0uM // 5m2v.pdf (7E5) +5mqe 1.65 2017 5.40 Kd=4uM // 5mpz.pdf (PKU) +5o1i 1.40 2018 5.40 Kd=4uM // 5o1a.pdf (9GH) +5tef 1.95 2016 5.40 Kd=4.0uM // 5tef.pdf (GTG) +5yid 2.10 2018 5.40 Ki=4.0uM // 5yia.pdf (K95) +6bj2 3.35 2018 5.40 Kd=4uM // 6bj2.pdf (9-mer) +6c3u 1.85 2018 5.40 Kd=4.0uM // 5wep.pdf (NY2) +6ny0 1.40 2019 5.40 Ki=4.0uM // 6nxz.pdf (LBA) +6r1d 1.10 2019 5.40 Ki=4uM // 6r0q.pdf (JP5) +6s43 1.42 2019 5.40 IC50=4.0uM // 6s43.pdf (KUE) +1dzm 1.93 2000 5.41 IC50=3.9uM // 1dzm.pdf (BZM) +1u2r 2.60 2004 5.41 Kd=3.9uM // 1u2r.pdf (GDP) +1xxe NMR 2004 5.41 Ki=3.9uM // 1xxe.pdf (TUX) +1y3a 2.50 2005 5.41 Kd=3.9uM // 1y3a.pdf (16-mer) +2aia 1.70 2005 5.41 IC50=3.9uM // 2aia.pdf (SB8) +2j47 1.98 2006 5.41 Ki=3.9uM // 2j47.pdf (GDV) +2mps NMR 2015 5.41 Kd=3.9uM // 2mps.pdf (16-mer) +3arn 1.80 2010 5.41 IC50=3.9uM // 3arn.pdf (MSJ) +3gqo 2.60 2009 5.41 Kd=3.9uM // 3gpo.pdf (APR) +3kai 1.90 2009 5.41 IC50=3.9uM // 3kab.pdf (4FI) +3tjh 2.12 2011 5.41 Kd=3.9uM // 3tf7.pdf (9-mer) +4dro 1.10 2012 5.41 IC50=3.9uM // 4drk.pdf (0MD) +4drp 1.80 2012 5.41 IC50=3.9uM // 4drk.pdf (0MD) +4fgt 2.00 2013 5.41 Kd=3.92uM // 4fgt.pdf (4-mer) +4kmd 1.70 2013 5.41 Kd=3.86uM // 4kmd.pdf (17-mer) +4lwt 1.60 2014 5.41 IC50=3.9uM // 4lwt.pdf (20Q) +4m3d 1.90 2014 5.41 IC50=3.9uM // 4m3b.pdf (2H2) +4tun 1.93 2014 5.41 Kd=3.87uM // 4tun.pdf (MVH) +4u6z 1.80 2015 5.41 Ki=3.9uM // 4u1b.pdf (Q07) +4uma 1.76 2014 5.41 Ki=3.9uM // 4uma.pdf (GZ3) +5a4l 2.73 2016 5.41 IC50=3.9uM // 5a3x.pdf (ZC3) +5cbs 1.80 2015 5.41 Kd=3.90uM // 5cbr.pdf (E42) +5etm 1.46 2016 5.41 Kd=3.9uM // 5etk.pdf (5RW) +5ey9 2.50 2015 5.41 Kd=3.87uM // 5ey8.pdf (5SV) +5lt6 2.05 2016 5.41 IC50=3.9uM // 5lss.pdf (76J) +5m7t 2.60 2017 5.41 Ki=3.9uM // 5m7s.pdf (GDV) +5mqx NMR 2018 5.41 Kd=3.9uM // 5mqx.pdf (APR) +5mym 2.28 2017 5.41 IC50=3.9uM // 5mxv.pdf (HYV) +5u13 1.95 2017 5.41 Kd=3.9uM // 5u0v.pdf (YH5) +5u5t 1.60 2017 5.41 IC50=3.9uM // 5u5h.pdf (7W7) +5xs8 1.95 2018 5.41 Kd=3.86uM // 5xs8.pdf (2-mer) +5yv5 2.10 2018 5.41 Kd=3.9uM // 5yv5.pdf (18-mer) +6aff 1.60 2018 5.41 Kd=3.9uM // 6af5.pdf (72U) +6mil 1.93 2018 5.41 Kd=3.9uM // 6mil.pdf (19-mer) +6mm2 1.04 2019 5.41 Kd=3.92uM // 6mm2.pdf (ATP) +1abf 1.90 1993 5.42 Kd=3.8uM // 1abf.pdf (FCA/FCB) +1gja 1.56 2002 5.42 Ki=3.8uM // 1gja.pdf (135) +1h9z 2.50 2001 5.42 Kd=3.8uM // 1h9z.pdf (RWF) +1nu8 2.50 2003 5.42 Kd=3.8uM // 1nu8.pdf (3-mer) +1p28 1.70 2003 5.42 Kd=3.8uM // 1p28.pdf (HBS/HBR) +1r5n 2.90 2004 5.42 Kd=3.8uM // 1r5n.pdf (GDP) +1xot 2.34 2004 5.42 IC50=3.8uM // 1xot.pdf (VDN) +2a3w 2.20 2005 5.42 IC50=3.8uM // 2a3w.pdf (CPJ) +2qnz 2.30 2008 5.42 IC50=3.8uM // 2qnx.pdf (DFD) +2vpo 1.80 2008 5.42 Kd=3.8uM // 2vpn.pdf (6CS) +2wa8 2.15 2009 5.42 Kd=3.8uM // 2w9r.pdf (10-mer) +3l4t 1.90 2010 5.42 Ki=3.8uM // 3l4t.pdf (BJ1) +3ob1 2.20 2010 5.42 Kd=3.83uM // 3ob1.pdf (12-mer) +3qci 2.27 2011 5.42 IC50=3.8uM // 3qce.pdf (NX3) +3rl4 1.29 2011 5.42 IC50=3800nM // 3rl3.pdf (5GP) +4fev 1.89 2012 5.42 Ki=3.8uM // 4ej7.pdf (PP1) +4nxv 2.30 2013 5.42 Kd=3.8uM // 4nxu.pdf (GDP) +4uxj 3.00 2015 5.42 IC50=3.8uM // 4uxh.pdf (TTP) +5ab1 1.96 2016 5.42 IC50=3.8uM // 5ab1.pdf (4-mer) +5iz9 2.93 2017 5.42 Ki=3.80uM // 5b6g.pdf (9-mer) +5zdg 2.59 2019 5.42 Kd=3.76uM // 5zdb.pdf (AR6) +6cjh 3.60 2018 5.42 IC50=3.8uM // 6cj5.pdf (ET8) +6d8v 2.80 2019 5.42 Kd=3.8uM // 6d8v.pdf (PBE) +6hgg 1.79 2019 5.42 Kd=3.8uM // 6hgd.pdf (HCY) +6mso 2.05 2019 5.42 IC50=3.8uM // 6msn.pdf (JYD) +6n96 1.70 2019 5.42 Ki=3.8uM // 6n96.pdf (LCV) +6ott 2.55 2019 5.42 Kd=3.8uM // 6ott.pdf (N7Y) +1fq7 2.80 2000 5.43 Ki=3.74uM // 1fq7.pdf (2Y3) +1fw0 1.90 2000 5.43 Ki=3690nM // 1fw0.pdf (KAI) +1y98 2.50 2005 5.43 Kd=3.7uM // 1y98.pdf (12-mer) +2qln 2.15 2008 5.43 Ki=3.7uM // 2qln.pdf (F59) +2qu2 2.60 2008 5.43 IC50=3.7uM // 2qu2.pdf (251) +3ivv 1.25 2009 5.43 Kd=3.7uM // 3hqi.pdf (10-mer) +3k0k 2.70 2010 5.43 Ki=3.7uM // 3k05.pdf (4-mer) +3k5f 2.25 2010 5.43 IC50=3.7uM // 3k5d.pdf (AYH) +3ng4 1.73 2010 5.43 Kd=3.7uM // 3ng4.pdf (2-mer) +3qlc 2.50 2011 5.43 Kd=3.7uM // 3qlc.pdf (15-mer) +3s7f 2.85 2011 5.43 Kd=3.7uM // 3s7b.pdf (13-mer) +4b60 1.83 2013 5.43 Kd=3.7uM // 4b60.pdf (17-mer) +4f5y 2.40 2012 5.43 Kd=3.70uM // 4f5y.pdf (C2E) +4ofb 3.05 2015 5.43 Kd=3.7uM // 4ofb.pdf (14-mer) +4p2t 2.15 2014 5.43 IC50=3.7uM // 4p2t.pdf (24Q) +4pnc 1.54 2014 5.43 IC50=3.7uM // 4pnc.pdf (7NP) +4pox 2.29 2014 5.43 Kd=3.7uM // 4pow.pdf (2W2) +4tmp 2.30 2014 5.43 Kd=3.7uM // 4tmp.pdf (11-mer) +4xta 2.50 2015 5.43 IC50=3.7uM // 4xta.pdf (DIF) +5agr 1.30 2016 5.43 Kd=3.7uM // 5agr.pdf (A52) +5e1o 2.00 2015 5.43 Kd=3.7uM // 5e1b.pdf (6-mer) +5ksx 2.65 2017 5.43 IC50=3.7uM // 5juz.pdf (7AM) +6a6w 2.60 2018 5.43 Kd=3.7uM // 5yc2.pdf (17-mer) +6afd 1.48 2018 5.43 Kd=3.7uM // 6af5.pdf (72S) +6oag 2.30 2019 5.43 IC50=3.7uM // 6n7y.pdf (M2Y) +6q9y 1.20 2019 5.43 IC50=3700nM // 6q96.pdf (HRQ) +1a4q 1.90 1999 5.44 IC50=3.6uM // 1a4q.pdf (DPC) +1dzp 1.83 2000 5.44 IC50=3.6uM // 1dzp.pdf (BZQ) +1h0a 1.70 2002 5.44 Kd=3.6uM // 1h0a.pdf (I3P) +1ijr 2.20 2002 5.44 IC50=3.6uM // 1ijr.pdf (CC0) +1syi 2.10 2005 5.44 Ki=3590nM // 1syi.pdf (CPW) +2q6f 2.00 2008 5.44 Ki=3.6uM // 2q6f.pdf (6-mer) +2wr8 1.77 2009 5.44 Ki=3.6uM // 2wr8.pdf (SAH) +3ggc 2.78 2009 5.44 Ki=3.6uM // 3gep.pdf (H26) +3gs7 1.80 2009 5.44 IC50=3.6uM // 3glz.pdf (8BD) +3lp7 2.04 2010 5.44 Kd=3.6uM // 3kv2.pdf (HAR) +3p2h 2.00 2011 5.44 Kd=3.6uM // 3p2h.pdf (NOO) +3pty 2.00 2010 5.44 Kd=3.65uM // 3pty.pdf (AFO) +3run 1.40 2012 5.44 Kd=3.6uM // 3rul.pdf (7-mer) +3u10 2.30 2011 5.44 Kd=3.6uM // 3u0z.pdf (CMP) +4bdk 3.30 2013 5.44 IC50=3.6uM // 4bda.pdf (RQQ) +4dju 1.80 2012 5.44 Ki=3.6uM // 4dju.pdf (0KK) +4fli 1.55 2012 5.44 IC50=3.59uM // 4fli.pdf (Y16) +4j26 2.30 2013 5.44 Ki=3.64uM // 4j24.pdf (12-mer) +4mgb 1.85 2014 5.44 Kd=3.67uM // 4mg5.pdf (XDH) +4osf 1.62 2014 5.44 IC50=3.6uM // 3wnr.pdf (4MT) +4qz1 3.00 2015 5.44 IC50=3.658uM // 4qux.pdf (04C) +4rsp 1.62 2015 5.44 Ki=3.6uM // 4rsp.pdf (5-mer) +4tju 1.57 2014 5.44 IC50=3.6uM // 4pml.pdf (CNQ) +5ave 1.80 2016 5.44 Kd=3.6uM // 5ave.pdf (SER) +5e3a 2.05 2016 5.44 Kd=3.6uM // 5e2q.pdf (5-mer) +5tbn NMR 2016 5.44 Kd=3.6uM // 5tbn.pdf (12-mer) +5tp0 1.25 2017 5.44 Ki=3.66uM // 5tp0.pdf (BRN) +5uxm 1.54 2018 5.44 Kd=3.6uM // 5uxm.pdf (TRP) +6buu 2.40 2018 5.44 Ki=3.6uM // 6buu.pdf (10-mer) +6csf 3.30 2019 5.44 Kd=3.6uM // 6cse.pdf (DAL) +6d1u 2.05 2018 5.44 Ki=3.63uM // 6d1u.pdf (20-mer) +6fau 1.25 2018 5.44 Kd=3.6uM // 6fau.pdf (8-mer) +6gnr 1.40 2018 5.44 Kd=3.61uM // 6gnm.pdf (6J3) +6n3y 1.80 2019 5.44 Kd=3.65uM // 6n3v.pdf (HHJ) +6r1b 2.27 2019 5.44 Kd=3.6uM // 6r1b.pdf (CH5) +6tl2 3.80 2019 5.44 Ki=3.6uM // 6tl2.pdf (NJZ) +2iko 1.90 2006 5.45 Kd=3571nM // 2iko.pdf (7IG) +3mi3 2.38 2010 5.45 Ki=3.56uM // 3mi3.pdf (LYS) +3my1 2.80 2010 5.45 IC50=3.58uM // 3my1.pdf (RFZ) +4mp2 1.75 2014 5.45 Kd=3570nM // 4mp2.pdf (PV1) +6om4 1.70 2019 5.45 Kd=3.58uM // 6om4.pdf (7-mer) +1anf 1.67 1997 5.46 Ki=3.5uM // 1anf.pdf (GLC-GLC) +1b4h 1.90 1998 5.46 Kd=3.44uM // 1b4h.pdf (3-mer) +1lf8 2.30 2002 5.46 Kd=3.5uM // 1lf8.pdf (12-mer) +1lv8 2.30 2003 5.46 Kd=3.5uM // 1lv8.pdf (9PP) +1nnk 1.85 2003 5.46 IC50=3.5uM // 1nnk.pdf (CE2) +1q65 2.10 2004 5.46 Ki=3.5uM // 1q65.pdf (BHB) +2cn8 2.70 2006 5.46 IC50=3.5uM // 2cn8.pdf (DBQ) +2fie 2.81 2006 5.46 IC50=3.5uM // 2fie.pdf (A74) +2gg9 1.05 2006 5.46 IC50=3.5uM // 2gg0.pdf (U16) +2y4k 2.45 2011 5.46 Kd=3.5uM // 2y4j.pdf (GDP) +3gbq NMR 1997 5.46 Kd=3.5uM // 2gbq.pdf (10-mer) +3piz 2.21 2011 5.46 IC50=3.5uM // 3pix.pdf (03C) +3s22 1.65 2011 5.46 IC50=3.5uM // 3s22.pdf (3S2) +4gw5 2.20 2013 5.46 Kd=3.5uM // 4gw1.pdf (12-mer) +4jft 2.10 2013 5.46 Ki=3.5uM // 4jfs.pdf (1KN) +4kot 1.55 2013 5.46 Kd=3.5uM // 4klv.pdf (CE3) +4mvn 1.70 2014 5.46 Ki=3.5uM // 4mvn.pdf (I1S) +4qz0 3.00 2015 5.46 IC50=3.502uM // 4qux.pdf (04C) +4zly 1.65 2015 5.46 IC50=3.5uM // 4z3v.pdf (4RU) +5dtw 2.44 2016 5.46 Kd=3.5uM // 5dtw.pdf (5F9) +5mnr 1.25 2017 5.46 Kd=3.44uM // 5mnr.pdf (JC2) +5nka 1.38 2017 5.46 Kd=3.5uM // 5njz.pdf (91H) +5owa 1.95 2018 5.46 Kd=3.5uM // 5mwg.pdf (B0H) +5txy 1.21 2017 5.46 Kd=3.5uM // 5txy.pdf (7Q1) +5ty8 1.45 2017 5.46 Kd=3.5uM // 5txy.pdf (7Q1) +5xag 2.56 2018 5.46 IC50=3.5uM // 5xag.pdf (93X) +5ye7 2.31 2018 5.46 IC50=3431nM // 5ye7.pdf (8U0) +6ak4 2.80 2019 5.46 IC50=3.5uM // 6aej.pdf (PD9) +6dcy 2.08 2018 5.46 IC50=3.5uM // 6dcy.pdf (G5V) +6dzx 1.68 2019 5.46 Kd=3.5uM // 6dzx.pdf (MED) +6ekq 1.65 2018 5.46 Kd=3.5uM // 5mwg.pdf (B0H) +6gdy 2.04 2019 5.46 Kd=3.5uM // 6gdy.pdf (AKG) +6nxz 1.75 2019 5.46 Ki=3.5uM // 6nxz.pdf (D49) +6t1n 1.95 2019 5.46 Kd=3.5uM // 6t1i.pdf (M7Z) +1g7f 1.80 2001 5.47 Ki=3.4uM // 1g7f.pdf (INZ) +1gi1 1.42 2002 5.47 Ki=3.4uM // 1gi1.pdf (BMZ) +1nlo NMR 1997 5.47 Kd=3.4uM // 1nlo.pdf (9-mer) +1o2s 1.65 2003 5.47 Ki=3.4uM // 1o2s.pdf (CR4) +1xh5 2.05 2005 5.47 Kd=3400nM // 1xh5.pdf (R68) +2hf8 2.10 2006 5.47 Kd=3.4uM // 2hf8.pdf (GSP) +2hz4 2.80 2007 5.47 IC50=3425nM // 2hyy.pdf (4ST) +2r0z 2.10 2007 5.47 Kd=3.4uM // 2ipu.pdf (6-mer) +2xde 1.40 2010 5.47 Kd=3.42uM // 2xde.pdf (1B0) +2y7p 1.85 2011 5.47 Kd=3.4uM // 2y7k.pdf (SAL) +3pd2 1.86 2010 5.47 Kd=3.4uM // 3pd2.pdf (A3S) +3t3y 2.00 2012 5.47 IC50=3.4uM // 3t3y.pdf (MD6) +4j77 1.76 2013 5.47 Kd=3.4uM // 4j73.pdf (6-mer) +4jmu 2.00 2013 5.47 IC50=3.4uM // 4jmu.pdf (1ML) +4n6g 2.14 2014 5.47 Kd=3.4uM // 4n6g.pdf (2GQ) +4n7j 1.67 2013 5.47 Kd=3.4uM // 4n5d.pdf (2GQ) +4n7m 2.12 2013 5.47 Kd=3.4uM // 4n5d.pdf (2GQ) +4qb3 .94 2015 5.47 Kd=3.4uM // 4qb3.pdf (30M) +4rrq 1.79 2015 5.47 Kd=3.4uM // 4rr6.pdf (A3S) +4x3e 2.30 2015 5.47 Kd=3.4uM // 4x3e.pdf (13-mer) +4xcb 1.60 2015 5.47 Kd=3.4uM // 4xac.pdf (HY0) +5fb0 2.70 2016 5.47 Kd=3.4uM // 5fb0.pdf (15-mer) +5gu4 1.55 2016 5.47 Kd=3.4uM // 5gu4.pdf (9-mer) +5nn5 2.00 2017 5.47 Ki=3.4uM // 5nn4.pdf (NOJ) +5o4s 1.75 2018 5.47 IC50=3.4uM // 5mwg.pdf (9KW) +5u0f 1.21 2017 5.47 Kd=3.4uM // 5txy.pdf (7R1) +6c7w 1.28 2018 5.47 Ki=3410nM // 6c7w.pdf (LMS) +6dgo 3.10 2019 5.47 Kd=3.36uM // 6dgl.pdf (GD4) +6gfm 2.77 2019 5.47 Kd=3.4uM // 6gfm.pdf (0O2) +6i74 0.96 2019 5.47 Kd=3.4uM // 6i74.pdf (H5Z) +1g85 1.80 2002 5.48 Kd=3.3uM // 1g85.pdf (3OL) +1uh1 2.80 2003 5.48 Kd=3.3uM // 1uh1.pdf (NGA-AMG) +2cbv 1.95 2006 5.48 Kd=3.3uM // 2cbv.pdf (CGB) +2co0 2.25 2006 5.48 Kd=3.3uM // 2co0.pdf (15-mer) +2nww 3.20 2007 5.48 IC50=3.3uM // 2nwl.pdf (TB1) +2qic 2.10 2008 5.48 Kd=3.3uM // 2qic.pdf (12-mer) +2qyk 2.10 2008 5.48 IC50=3.3uM // 2qyk.pdf (NPV) +2wxd 1.60 2010 5.48 IC50=3.3uM // 2wxd.pdf (E18) +2zkj 2.00 2008 5.48 Kd=3.3uM // 2zkj.pdf (ADP) +3bxe 1.80 2008 5.48 Kd=3.34uM // 2okg.pdf (13P) +3d2r 2.03 2008 5.48 Kd=3.3uM // 2zkj.pdf (ADP) +3iw6 2.10 2009 5.48 Kd=3.29uM // 3iw5.pdf (PP0) +3m58 1.40 2010 5.48 Kd=3.3uM // 3m53.pdf (11-mer) +3qch 2.40 2011 5.48 IC50=3.3uM // 3qce.pdf (NX2) +3vp1 2.30 2012 5.48 IC50=3.3uM // 3vp1.pdf (04A) +3zdv 1.41 2013 5.48 Kd=3.3uM // 3zdv.pdf (F1A-MMA) +4c5w 1.70 2014 5.48 IC50=3.3uM // 4bg1.pdf (NM3) +4d2r 2.10 2015 5.48 IC50=3.3uM // 4d2r.pdf (DYK) +4ie4 2.50 2013 5.48 IC50=3.3uM // 4idz.pdf (8XQ) +4ifi 2.20 2013 5.48 Kd=3.34uM // 4ifi.pdf (6-mer) +4jfm 1.02 2013 5.48 Kd=3.3uM // 4jfi.pdf (1KZ) +4kp8 1.80 2013 5.48 Kd=3330nM // 4kni.pdf (E1G) +4n7h 1.70 2014 5.48 Kd=3.3uM // 4n7h.pdf (13-mer) +4oq6 1.81 2014 5.48 IC50=3.3uM // 4oq5.pdf (2UV) +4pf5 2.04 2014 5.48 Kd=3.3uM // 4pf5.pdf (M3N) +4qfg 3.46 2014 5.48 Kd=3.3uM // 4qfg.pdf (AMP) +4tmf 2.05 2015 5.48 IC50=3.3uM // 4tmf.pdf (JS2) +4uc5 2.19 2015 5.48 Kd=3.3uM // 4uc5.pdf (PHE) +4x8p 2.20 2015 5.48 Kd=3.3uM // 4x8n.pdf (12-mer) +4y6r 1.90 2015 5.48 IC50=3.3uM // 4y67.pdf (RF7) +4ycu 2.10 2015 5.48 Kd=3.3uM // 4ycu.pdf (KRS) +5alx 2.23 2015 5.48 IC50=3.277uM // 5ai0.pdf (DUL) +5aqz 1.65 2016 5.48 Kd=3.3uM // 5aqz.pdf (SGV) +5hrw 1.80 2016 5.48 Kd=3.3uM // 5hrv.pdf (64E) +5ii1 2.02 2016 5.48 Kd=3.3uM // 5hrv.pdf (6BL) +5iv4 1.79 2016 5.48 IC50=3.3uM // 5iv3.pdf (LRI) +5jnc 2.00 2017 5.48 Kd=3.3uM // 5jn8.pdf (6LH) +5lkr 2.52 2016 5.48 IC50=3.306uM // 5lkr.pdf (6YC) +5mav 2.58 2017 5.48 Kd=3.3uM // 5mav.pdf (19-mer) +5vwk 2.35 2017 5.48 Kd=3.3uM // 5vwi.pdf (8-mer) +5xvw 1.85 2018 5.48 Kd=3.29uM // 5xvw.pdf (14-mer) +5yib 2.15 2018 5.48 Ki=3.3uM // 5yia.pdf (8VC) +5zxk 1.96 2019 5.48 Kd=3.3uM // 5zxk.pdf (H6P) +6dd0 1.50 2019 5.48 Ki=3.3uM // 6d15.pdf (P9T) +6fgc 1.50 2019 5.48 Kd=3.3uM // 6fgc.pdf (D95) +6grp 1.60 2018 5.48 Kd=3.34uM // 6gnm.pdf (F4Z) +1pot 1.80 1996 5.49 Kd=3.2uM // 1pot.pdf (SPD) +1pyn 2.20 2003 5.49 Ki=3.2uM // 1pyn.pdf (941) +1tys 1.80 1994 5.49 Kd=3.27uM // 1tys.pdf (TMP) +1uef 2.50 2004 5.49 Kd=3.2uM // 1uef.pdf (13-mer) +2h4k 2.30 2006 5.49 Ki=3.2uM // 2h4k.pdf (509) +2ioa 2.80 2006 5.49 Ki=3.2uM // 2ioa.pdf (GGA) +2o0u 2.10 2007 5.49 Ki=3.2uM // 2o0u.pdf (C0M) +2qtr 1.70 2008 5.49 Kd=3.2uM // 2qtn.pdf (NXX) +2r3y 2.50 2007 5.49 Kd=3.2uM // 2r3y.pdf (10-mer) +2uy5 1.60 2007 5.49 Ki=3.2uM // 2uy3.pdf (H35) +3bmq 1.70 2008 5.49 Ki=3.2uM // 3bmc.pdf (AX5) +3bvb 1.30 2008 5.49 Kd=3.2uM // 3bva.pdf (017) +3ga5 1.87 2009 5.49 Kd=3.2uM // 3ga5.pdf (RGG) +3h0b 2.70 2009 5.49 IC50=3.2uM // 3h0b.pdf (B35) +3hmp 2.30 2010 5.49 Kd=3.24uM // 3hmn.pdf (CX4) +3i73 2.40 2010 5.49 Kd=3.23uM // 3i4l.pdf (ADP) +3mvj 2.49 2010 5.49 IC50=3200nM // 3mv5.pdf (XFE) +3sgx 2.45 2012 5.49 IC50=3.2uM // 3sgt.pdf (0FW) +3t3g 2.40 2012 5.49 Ki=3.27uM // 3t3d.pdf (GPU) +3tz4 2.25 2012 5.49 Kd=3.2uM // 3tz4.pdf (03H) +4f6s 2.60 2013 5.49 Kd=3.24uM // 4f6s.pdf (0SQ) +4knx 1.90 2014 5.49 IC50=3.2uM // 4knr.pdf (1S9) +4lv3 1.42 2014 5.49 Ki=3.2uM // 4lv0.pdf (25N) +4tq3 2.41 2014 5.49 Kd=3.2uM // 4tq3.pdf (GPP) +4u7v 1.38 2015 5.49 Ki=3.2uM // 4u7q.pdf (3EN) +4uvb 2.80 2014 5.49 IC50=3.26uM // 4uv8.pdf (D51) +4w9f 2.10 2014 5.49 Kd=3.27uM // 4w9c.pdf (3JU) +4zs2 2.16 2015 5.49 IC50=3.23uM // 4zs2.pdf (FLU) +5avf 1.95 2016 5.49 Kd=3.2uM // 5ave.pdf (TAU) +5tg2 1.75 2017 5.49 IC50=3.2uM // 5tg1.pdf (V69) +5tq1 1.49 2017 5.49 Kd=3.21uM // 5tq1.pdf (11-mer) +5w6u 2.88 2017 5.49 Kd=3230nM // 5w5s.pdf (12-mer) +5xzr 2.80 2017 5.49 IC50=3.27uM // 5xzr.pdf (8J6) +6a5e 2.77 2019 5.49 Kd=3.21uM // 6a5e.pdf (15-mer) +6af9 1.39 2018 5.49 Kd=3.2uM // 6af5.pdf (ISN) +6afa 1.65 2018 5.49 Kd=3.2uM // 6af5.pdf (ISN) +6cen 1.61 2018 5.49 IC50=3.2uM // 6cen.pdf (7-mer) +6f29 2.60 2018 5.49 Ki=3.25uM // 6f28.pdf (CGW) +6g14 1.80 2018 5.49 Kd=3.26uM // 6g0z.pdf (G4P) +6g91 1.80 2018 5.49 IC50=3200nM // 6g8x.pdf (EQW) +6h7d 2.40 2019 5.49 Ki=3.2uM // 6h7d.pdf (BGC) +6qr2 1.55 2019 5.49 Kd=3.2uM // 6qr2.pdf (JQB) +2ajb 2.75 2006 5.50 Ki=3.14uM // 2ajb.pdf (0QG) +2y58 3.25 2011 5.50 Kd=3.16uM // 2y54.pdf (V38) +3c1n 2.72 2008 5.50 Kd=3.13uM // 3c1n.pdf (THR) +3lfn 2.28 2010 5.50 IC50=3160nM // 3lau.pdf (A27) +3tza 1.90 2011 5.50 Ki=3.15uM // 3tza.pdf (TZG) +4nni 2.64 2014 5.50 Kd=3.13uM // 4nni.pdf (VGL) +4rt0 1.80 2015 5.50 Kd=3.13uM // 4rt0.pdf (C2E) +4ura 2.23 2015 5.50 IC50=3.16uM // 4ura.pdf (LEL) +6bw4 2.00 2017 5.50 Kd=3.15uM // 6bw3.pdf (12-mer) +6gr7 1.40 2018 5.50 Kd=3.19uM // 6gnm.pdf (F52) +6hm6 2.10 2018 5.50 IC50=3.16uM // 6hm6.pdf (GDK) +6hpg 2.00 2018 5.50 Kd=3.17uM // 6hpg.pdf (8-mer) +6hs0 1.45 2019 5.50 IC50=3.16uM // 6hrw.pdf (GNW) +6izq 2.45 2019 5.50 IC50=3.19uM // 6izq.pdf (XJ2) +6s0e 1.90 2019 5.50 Ki=3.17uM // 6s00.pdf (DAN) +1b2i NMR 1999 5.51 IC50=3.1uM // 1b2i.pdf (AMH) +1ggn 2.36 2000 5.51 Ki=3.1uM // 1ggn.pdf (GLS) +1t08 2.10 2004 5.51 Kd=3.1uM // 1t08.pdf (15-mer) +1xh3 1.48 2004 5.51 IC50=3.1uM // 1xh3.pdf (14-mer) +2gc8 2.20 2006 5.51 IC50=3.1uM // 2gc8.pdf (885) +2uym 2.11 2007 5.51 IC50=3.1uM // 2pg2.pdf (K03) +2wqp 1.75 2009 5.51 Ki=3.1uM // 2wqp.pdf (WQP) +3cn0 1.52 2008 5.51 IC50=3.08uM // 3cn0.pdf (LJ1) +3da9 1.80 2009 5.51 Kd=3.1uM // 3da9.pdf (44U) +3kgt 1.95 2010 5.51 Kd=3.1uM // 3kgt.pdf (GEN) +3qtq 1.80 2012 5.51 IC50=3.1uM // 3qqk.pdf (X35) +3qts 1.90 2012 5.51 IC50=3.1uM // 3qqk.pdf (X46) +3u51 2.24 2012 5.51 Kd=3.1uM // 3u4w.pdf (6-mer) +3vgc 1.67 1997 5.51 Ki=3.11uM // 3vgc.pdf (SRB) +4i9c 3.10 2013 5.51 Kd=3.1uM // 4i9c.pdf (5-mer) +4k55 1.91 2013 5.51 Kd=3.06uM // 4jkw.pdf (H6P) +4qwu 3.00 2015 5.51 IC50=3.120uM // 4qux.pdf (BO2) +4qxo 1.88 2014 5.51 Kd=3.12uM // 4qxo.pdf (1YE) +4qz3 2.80 2015 5.51 IC50=3.085uM // 4qux.pdf (04C) +4wz5 1.60 2015 5.51 IC50=3.1uM // 4wz5.pdf (3VU) +4zba 1.50 2015 5.51 Kd=3.09uM // 4f0c.pdf (GDS) +4zgk 2.00 2016 5.51 Kd=3.1uM // 4zfi.pdf (4NX) +5cks 2.12 2016 5.51 Kd=3.1uM // 5cks.pdf (52L) +5h8x 1.30 2016 5.51 IC50=3.1uM // 5h8x.pdf (5XT) +5iza 1.50 2017 5.51 Ki=3.12uM // 5b6g.pdf (9-mer) +5lpk 2.10 2017 5.51 Kd=3.06uM // 5lpj.pdf (XDM) +5oa6 1.94 2018 5.51 Kd=3.10uM // 5o9o.pdf (9PT) +5zu0 2.76 2018 5.51 Kd=3.1uM // 5zu0.pdf (SAH) +5zzw 2.60 2018 5.51 Kd=3.1uM // 5zzw.pdf (SAH) +6dgq 2.45 2019 5.51 Kd=3.09uM // 6dgl.pdf (GBV) +6ewe 1.46 2018 5.51 IC50=3.1uM // 5jmx.pdf (C0W) +6gfz 2.30 2018 5.51 Kd=3080nM // 6gfx.pdf (EXE) +6hs4 2.05 2019 5.51 IC50=3.1uM // 6hro.pdf (GON) +1a8i 1.78 1998 5.52 Ki=3.0uM // 1a8i.pdf (GLS) +1h07 1.85 2003 5.52 IC50=3uM // 1h07.pdf (MFP/MFQ) +1kc7 2.20 2002 5.52 Ki=3uM // 1kc7.pdf (PPR) +1lox 2.40 1998 5.52 Ki=3uM // 1lox.pdf (RS7) +1oe7 1.80 2003 5.52 Kd=3uM // 1oe7.pdf (GSH) +1oe8 1.65 2003 5.52 Kd=3uM // 1oe8.pdf (GSH) +1pyg 2.87 1994 5.52 Kd=3uM // 1pyg.pdf (AMP) +1tl9 1.80 2004 5.52 IC50=3.0uM // 1tl9.pdf (4-mer) +1xxi 4.10 2004 5.52 Kd=3.0uM // 1xxi.pdf (ADP) +1ydr 2.20 1997 5.52 Ki=3.0uM // 1ydr.pdf (IQP) +2cht 2.20 1994 5.52 Ki=3uM // 2cht.pdf (BAR) +2ez5 NMR 2006 5.52 Kd=3uM // 2ez5.pdf (11-mer) +2ga2 1.95 2007 5.52 IC50=3uM // 2ga2.pdf (A19) +2gcd 2.55 2006 5.52 IC50=3uM // 2gcd.pdf (STU) +2gz8 1.97 2006 5.52 IC50=3uM // 2gz8.pdf (F3F) +2hwi 2.00 2006 5.52 IC50=3.0uM // 2hwi.pdf (VRX) +2l8j NMR 2011 5.52 Kd=3uM // 2l8j.pdf (18-mer) +2vnf 1.76 2008 5.52 Kd=3uM // 2vnf.pdf (10-mer) +2ydt 1.60 2011 5.52 Ki=3.0uM // 2ydp.pdf (EDG-AHR) +3cgo 3.00 2008 5.52 IC50=3uM // 3cgf.pdf (JNO) +3eys 1.95 2009 5.52 Kd=3uM // 3eys.pdf (6-mer) +3hqr 2.00 2009 5.52 Kd=3uM // 3hqr.pdf (OGA) +3hzm 1.80 2010 5.52 Kd=3uM // 3hzk.pdf (KDO) +3i97 2.90 2010 5.52 IC50=3uM // 3i97.pdf (8DR) +3iog 1.41 2010 5.52 Ki=3uM // 2wrs.pdf (SDF) +3t6y 2.60 2012 5.52 Ki=3.0uM // 3t60.pdf (DU2) +3tws 1.70 2011 5.52 Kd=3.0uM // 3twr.pdf (16-mer) +3v0l 1.75 2013 5.52 Ki=3.0uM // 3v0l.pdf (2GW) +4de3 1.44 2012 5.52 Ki=3.0uM // 4dds.pdf (DN8) +4en4 2.15 2012 5.52 Ki=3uM // 4en4.pdf (GT0) +4h2o 2.14 2012 5.52 IC50=3.0uM // 3sgt.pdf (0YW) +4j5c 1.03 2014 5.52 IC50=3.0uM // 4j58.pdf (7I6) +4pnl 1.50 2014 5.52 IC50=3.0uM // 4pml.pdf (DRL) +4qqi 2.03 2014 5.52 Kd=3.0uM // 4lg6.pdf (17-mer) +4yvz 2.50 2015 5.52 IC50=3uM // 4yvz.pdf (3AT) +5f08 1.92 2016 5.52 Kd=3uM // 5eyr.pdf (5TG) +5ixf NMR 2016 5.52 Kd=3uM // 5ixf.pdf (14-mer) +5j1x 2.10 2017 5.52 Kd=3uM // 5ijr.pdf (AR5) +5juz 2.40 2017 5.52 IC50=3uM // 5juz.pdf (YL4) +5mrp 1.90 2017 5.52 Kd=3.0uM // 5mrm.pdf (6BC) +5nn6 2.00 2017 5.52 Kd=3.0uM // 5nn4.pdf (MIG) +5v5e 2.30 2017 5.52 IC50=3uM // 5v5d.pdf (8N4) +5w1w 3.10 2017 5.52 Kd=3.0uM // 5w1v.pdf (9-mer) +5wqj 1.20 2017 5.52 Kd=3uM // 5wqj.pdf (7N3) +5wrs 2.75 2017 5.52 Kd=3uM // 5wrs.pdf (ATP) +5yia 2.00 2018 5.52 Ki=3.0uM // 5yia.pdf (8V9) +5yun 2.67 2018 5.52 IC50=3uM // 5yun.pdf (MYC) +5yzc 2.33 2018 5.52 IC50=3.0uM // 5yxw.pdf (95C) +5zma 3.18 2019 5.52 IC50=3.0uM // 5zma.pdf (9FX) +6dgl 1.95 2019 5.52 Kd=3.05uM // 6dgl.pdf (GEV) +6dzy 4.10 2019 5.52 Ki=3uM // 6d9g.pdf (HJM) +6exm 1.60 2018 5.52 IC50=3.0uM // 6eut.pdf (QQH) +6fi5 1.70 2018 5.52 Kd=3.0uM // 6fau.pdf (8-mer) +6fne 2.50 2019 5.52 IC50=3uM // 6fne.pdf (DY5) +6oxl 3.50 2019 5.52 Kd>3000nM // 6oxl.pdf (7-mer) +6q30 1.50 2019 5.52 Ki=3uM // 6ibs.pdf (HCH) +6qfg 1.68 2019 5.52 IC50=3.01uM // 6qfe.pdf (J08) +6qtw 1.39 2019 5.52 Kd=3.0uM // 6qto.pdf (11-mer) +7gpb 2.90 1992 5.52 Kd=3uM // 7gpb.pdf (AMP) +1szm 2.50 2004 5.53 IC50=2.94uM // 1szm.pdf (BI2) +4fmo 3.04 2013 5.53 Kd=2.94uM // 4e4w.pdf (8-mer) +4qz6 2.90 2015 5.53 IC50=2.979uM // 4qux.pdf (04C) +4u5j 2.26 2014 5.53 IC50=2.93uM // 4u5j.pdf (RXT) +5dus 1.43 2016 5.53 Kd=2.95uM // 5dus.pdf (APR) +6bw3 2.20 2017 5.53 Kd=2.96uM // 6bw3.pdf (12-mer) +6esm 1.10 2018 5.53 IC50=2960nM // 6ekn.pdf (B9Z) +6f4w 2.29 2018 5.53 Kd=2.95uM // 6f4w.pdf (FMC) +1bio 1.50 1999 5.54 IC50=2.9uM // 1bio.pdf (SOA) +1bjv 1.80 1998 5.54 Ki=2.9uM // 1bju.pdf (GP8) +1h26 2.24 2003 5.54 Kd=2.9uM // 1h25.pdf (11-mer) +1ha2 2.50 2001 5.54 Kd=2.9uM // 1ha2.pdf (SWF) +1kdw 2.28 2002 5.54 Ki=2.9uM // 1kdw.pdf (4CB) +1oiq 2.31 2003 5.54 IC50=2.9uM // 1oiq.pdf (HDU) +1r5w 2.90 2004 5.54 Kd=2.9uM // 1r5v.pdf (13-mer) +2c9b 2.75 2006 5.54 Kd=2.88uM // 2c9b.pdf (PUG) +2idk 2.55 2006 5.54 Kd=2.9uM // 2idk.pdf (C2F) +2nq7 1.60 2006 5.54 IC50=2.9uM // 2nq7.pdf (HM5) +2olb 1.40 1996 5.54 Kd=2900nM // 2olb.pdf (3-mer) +2y7i 1.90 2011 5.54 Kd=2.9uM // 2y7i.pdf (ARG) +3bxf 1.70 2008 5.54 Kd=2.87uM // 2okg.pdf (FBP) +3daj 2.00 2008 5.54 IC50=2.9uM // 3daj.pdf (FXG) +3f07 3.30 2008 5.54 IC50=2.9uM // 3ew8.pdf (AGE) +3ggw 1.70 2009 5.54 Kd=2.9uM // 3ggw.pdf (12-mer) +3iqq 2.01 2010 5.54 Kd=2.9uM // 3iqq.pdf (12-mer) +3jyr 1.75 2010 5.54 Kd=2.9uM // 3jyr.pdf (ACR) +3r8v 1.90 2012 5.54 IC50=2.9uM // 3qqk.pdf (Z62) +3ubd 1.53 2012 5.54 Kd=2.9uM // 3ubd.pdf (SL0) +3v78 2.30 2012 5.54 Kd=2.9uM // 3v78.pdf (ET) +4ba3 2.10 2013 5.54 Kd=2.9uM // 2ynr.pdf (12-mer) +4dtt 3.22 2013 5.54 IC50=2.9uM // 2ypu.pdf (I41) +4hkk 1.95 2012 5.54 IC50=2.9uM // 4hki.pdf (AGI) +4nxu 2.30 2013 5.54 Kd=2.9uM // 4nxu.pdf (ADP) +4o0t 2.60 2014 5.54 Ki=2.9uM // 4o0r.pdf (2OL) +4qij 2.20 2014 5.54 Kd=2.9uM // 4qii.pdf (1HA) +4r4c 1.40 2014 5.54 Kd=2.9uM // 4r4c.pdf (3HS) +5a4q 2.37 2016 5.54 IC50=2.9uM // 5a3x.pdf (Y3L) +5a81 2.03 2015 5.54 Kd=2.9uM // 5a81.pdf (78J) +5azg 1.81 2015 5.54 Kd=2.9uM // 5azg.pdf (10-mer) +5eds 2.80 2015 5.54 IC50=2.88uM // 5eds.pdf (5MT) +5lgn 3.20 2017 5.54 IC50=2.9uM // 5lgn.pdf (6W0) +5n8j 1.05 2017 5.54 Kd=2.87uM // 5n7x.pdf (12-mer) +6bid 1.15 2018 5.54 IC50=2.9uM // 6bib.pdf (DW4) +6boe 3.60 2018 5.54 Kd=2.9uM // 5w5v.pdf (E0S) +6ew7 1.60 2018 5.54 IC50=2.9uM // 6ew6.pdf (C1W) +1g3d 1.80 2001 5.55 Ki=2.8uM // 1g3d.pdf (108) +1njc 2.50 1996 5.55 Kd=2.8uM // 1njc.pdf (DCM) +1y3n 1.60 2005 5.55 Kd=2.8uM // 1y3n.pdf (2-mer) +2c2l 3.30 2005 5.55 Kd=2.8uM // 2c2l.pdf (10-mer) +2iuz 1.95 2006 5.55 Ki=2.8uM // 2iuz.pdf (D1H) +2wyn 2.10 2010 5.55 Ki=2.8uM // 2wyn.pdf (2-mer) +3fkt 1.90 2009 5.55 IC50=2.8uM // 3e3w.pdf (SII) +3sdg 1.87 2011 5.55 IC50=2.8uM // 3sdg.pdf (3SE) +3uzj 1.69 2012 5.55 Ki=2.82uM // 3uxd.pdf (0CT) +4fri 2.30 2012 5.55 IC50=2.85uM // 4fri.pdf (DWA) +4ie6 2.50 2013 5.55 IC50=2.8uM // 4idz.pdf (UN9) +4kww 2.55 2013 5.55 Ki=2.8uM // 4kww.pdf (PHT) +4p5e 1.35 2014 5.55 Ki=2.8uM // 4p5d.pdf (N6P) +4pqa 1.78 2014 5.55 Ki=2.8uM // 4pqa.pdf (X8Z) +4tk0 1.65 2014 5.55 IC50=2.8uM // 4pml.pdf (32Z) +4wbg 1.90 2015 5.55 Ki=2.85uM // 4wbg.pdf (AZR) +5gja 2.10 2017 5.55 Kd=2.8uM // 5gja.pdf (6PC) +5jy0 2.60 2017 5.55 Kd=2.8uM // 5jwg.pdf (4-mer) +5knu 2.81 2017 5.55 Ki=2.8uM // 5knu.pdf (6WA) +5l2n 1.70 2017 5.55 IC50=2.8uM // 5l13.pdf (6ZU) +5vcx 2.70 2017 5.55 Kd=2817nM // 5v5y.pdf (H8H) +5vd3 1.80 2017 5.55 Kd=2817nM // 5v5y.pdf (H8H) +6bs4 2.50 2019 5.55 Kd=2.8uM // 6bs3.pdf (AGS) +6dlj 2.60 2018 5.55 IC50=2.8uM // 6apz.pdf (GXM) +6eil 2.47 2018 5.55 Ki>2800nM // 6eif.pdf (B6B) +6fvo 2.69 2019 5.55 Kd=2.84uM // 6fvl.pdf (6-mer) +6hgv 2.00 2019 5.55 IC50=2.8uM // 6hgv.pdf (G3Q) +6hvw 3.00 2019 5.55 IC50=2.8uM // 6htb.pdf (GVW) +6n7z 2.55 2019 5.55 IC50=2.8uM // 6n7y.pdf (KF7) +6ouv 1.94 2019 5.55 Ki=2.8uM // 6ouv.pdf (TDK) +6qyk 2.30 2019 5.55 Ki=2.8uM // 6qxj.pdf (JLB) +6sen 1.65 2019 5.55 Kd=2.8uM // 6sen.pdf (18-mer) +2jdn 1.30 2007 5.56 Kd=2.78uM // 2jdn.pdf (MMA) +4esg 1.70 2012 5.56 Kd=2762nM // 4erq.pdf (17-mer) +4o3f 2.11 2014 5.56 Kd=2.78uM // 4o33.pdf (TZN) +5alj 2.10 2015 5.56 IC50=2.737uM // 5ai0.pdf (T5J) +5gx7 1.99 2017 5.56 IC50=2.76uM // 5gub.pdf (2-mer) +5lpm 1.50 2017 5.56 Kd=2.77uM // 5lpj.pdf (71Y) +6ak6 1.75 2019 5.56 Kd=2.76uM // 6aec.pdf (CTP) +6mxc 1.99 2019 5.56 Ki=2.73uM // 6mxb.pdf (5GP) +6p8x 2.11 2019 5.56 IC50=2.78uM // 6p8w.pdf (O5V) +1cs4 2.50 2001 5.57 IC50=2.7uM // 1cs4.pdf (101) +1jak 1.75 2001 5.57 Ki=2.7uM // 1jak.pdf (IFG) +1njd 2.20 1996 5.57 Kd=2.7uM // 1njd.pdf (UMP) +2f6j 2.00 2006 5.57 Kd=2.7uM // 2f6j.pdf (15-mer) +2fuu NMR 2006 5.57 Kd=2.7uM // 2f6j.pdf (15-mer) +2lgf NMR 2012 5.57 Kd=2.7uM // 2lgf.pdf (15-mer) +2nmx 1.55 2007 5.57 Kd=2.7uM // 2nmx.pdf (M25) +2np9 2.45 2007 5.57 Ki=2.7uM // 2np9.pdf (YE1) +2onb 2.70 2007 5.57 Ki=2.7uM // 2onb.pdf (7PA) +2qo1 2.60 2008 5.57 IC50=2.7uM // 2qnx.pdf (VZZ) +2z52 2.13 2008 5.57 IC50=2.69uM // 2z4v.pdf (H23) +3bex 1.51 2008 5.57 Kd=2.7uM // 3bex.pdf (PAU) +3coz 2.00 2008 5.57 Kd=2.7uM // 3cow.pdf (54H) +3uxl 2.20 2012 5.57 Ki=2.7uM // 3uxk.pdf (CFI) +3vtr 2.50 2013 5.57 Ki=2.714uM // 3vtr.pdf (TCG) +4awf 2.30 2012 5.57 IC50=2.7uM // 4avg.pdf (XI7) +4bda 2.60 2013 5.57 IC50=2.7uM // 4bda.pdf (VFB) +4umj 1.85 2015 5.57 IC50=2.7uM // 3zl6.pdf (BFQ) +4xh6 2.04 2015 5.57 IC50=2.71uM // 4xh6.pdf (HUL) +5all 2.20 2015 5.57 IC50=2.678uM // 5ai0.pdf (II6) +5d1n 2.71 2016 5.57 Kd=2.7uM // 5bw4.pdf (SAH) +5em9 1.60 2016 5.57 Kd=2.7uM // 5elq.pdf (8-mer) +5eto 1.07 2016 5.57 Kd=2.7uM // 5etk.pdf (5RY) +5oua 1.67 2018 5.57 Kd=2.67uM // 5oua.pdf (18-mer) +5vzu 2.70 2018 5.57 Kd=2.7uM // 5vzt.pdf (17-mer) +5zyh 1.95 2019 5.57 Kd=2.7uM // 5zyh.pdf (9N0) +6au5 2.48 2017 5.57 Kd=2.7uM // 6au5.pdf (11-mer) +6ayh 2.05 2017 5.57 Kd=2.7uM // 6ayh.pdf (C3G) +6chh 2.30 2018 5.57 Kd=2.7uM // 6b1a.pdf (F0P) +6egw 1.74 2018 5.57 Kd=2.67uM // 6egw.pdf (18-mer) +6faw 1.40 2018 5.57 Kd=2.7uM // 6fau.pdf (8-mer) +6hy7 2.26 2019 5.57 Ki=2.7uM // 6hy7.pdf (13-mer) +6i12 1.65 2019 5.57 Kd=2.7uM // 6i0z.pdf (H08) +6j8q 1.79 2019 5.57 Ki=2.7uM // 6j8q.pdf (BHU) +6nfo 2.93 2019 5.57 Kd=2.7uM // 5v8h.pdf (8ZS) +3jup 1.90 2009 5.58 Kd=2.63uM // 3jum.pdf (AKD) +3su5 1.55 2012 5.58 Ki=2635nM // 3su0.pdf (SU3) +4iur 2.50 2013 5.58 Kd=2.63uM // 4iup.pdf (15-mer) +4tw8 3.00 2014 5.58 Ki=2.611uM // 4tw6.pdf (37M) +6agk 2.80 2019 5.58 Kd=2.66uM // 6agk.pdf (9WR) +1f4x 2.30 2000 5.59 Kd=2.6uM // 1f4x.pdf (MGS) +1fo0 2.50 2000 5.59 Kd=2.6uM // 1fo0.pdf (8-mer) +1mfi 1.80 1999 5.59 Ki=2.6uM // 1mfi.pdf (FHC) +1rtl 2.75 2004 5.59 IC50=2.6uM // 1rtl.pdf (CPX) +2hmb 2.10 1994 5.59 IC50=2.6uM // 2hmb.pdf (PLM) +2xkc 2.50 2010 5.59 IC50=2.6uM // 2xk3.pdf (4VQ) +2zlg 2.52 2008 5.59 IC50=2.6uM // 2zlf.pdf (MRT) +3gxy 2.40 2009 5.59 Kd=2.6uM // 3gxy.pdf (3-mer) +3nzi 2.75 2011 5.59 IC50=2.6uM // 3nzi.pdf (7-mer) +3sha 1.52 2012 5.59 Ki=2.6uM // 3p17.pdf (P97) +3udv 1.88 2012 5.59 Kd=2.55uM // 3ud5.pdf (J1C) +4bqh 1.75 2013 5.59 Kd=2.58uM // 4bqh.pdf (9VU) +4cwn 1.80 2014 5.59 Ki=2.6uM // 4cwf.pdf (6LV) +4inr 2.70 2013 5.59 IC50=2.6uM // 4inr.pdf (1G1) +4kxm 2.24 2014 5.59 Kd=2.6uM // 4kxl.pdf (6IA) +4tkb .86 2015 5.59 Kd=2.56uM // 3wvm.pdf (DAO) +4tx6 1.90 2014 5.59 IC50=2.6uM // 4tx6.pdf (38B) +5afv 2.25 2015 5.59 Kd=2.6uM // 5afv.pdf (JH5) +5d2a 2.13 2016 5.59 Kd=2570nM // 5d2a.pdf (12-mer) +5hkb 1.65 2016 5.59 IC50=2.6uM // 5hk9.pdf (64L) +5mgx 2.18 2017 5.59 Kd=2.6uM // 5mgx.pdf (8-mer) +5n9r 2.23 2017 5.59 Kd=2.6uM // 5n9r.pdf (8RN) +5opr 1.95 2017 5.59 Ki=2.56uM // 5oop.pdf (A3E) +5ox5 2.25 2017 5.59 IC50=2.6uM // 5ox5.pdf (B2E) +5t9w 2.00 2017 5.59 Kd=2600nM // 5t9u.pdf (78E) +5wg9 2.30 2018 5.59 Ki=2.6uM // 5w44.pdf (KU4) +6esy 2.80 2017 5.59 Ki=2.6uM // 6ep4.pdf (TFX) +6fnr 1.83 2018 5.59 Ki=2.6uM // 6fnq.pdf (DYT) +6ggd 1.40 2019 5.59 Kd=2.6uM // 6ggd.pdf (EYB) +6hys 2.60 2019 5.59 IC50=2.6uM // 6hys.pdf (ADP) +6q7v 2.56 2019 5.59 IC50=2.6uM // 6q7u.pdf (HLK) +6t1o 1.90 2019 5.59 Kd=2.6uM // 6t1i.pdf (M82) +1e06 2.12 2000 5.60 IC50=2.5uM // 1e06.pdf (IPB) +1e1y 2.23 2000 5.60 IC50=2.5uM // 1e1y.pdf (CPB) +1fwe 2.00 1997 5.60 Ki=2.5uM // 1fwa.pdf (HAE) +1h27 2.20 2003 5.60 Kd=2.5uM // 1h25.pdf (11-mer) +1kne 2.40 2002 5.60 Kd=2.5uM // 1kne.pdf (15-mer) +1lev 2.15 2002 5.60 IC50=2.5uM // 1lev.pdf (CLI) +1o9d 2.30 2003 5.60 Kd=2.5uM // 1o9d.pdf (5-mer) +1vfn 2.15 1997 5.60 Ki=2.5uM // 1vfn.pdf (HPA) +2bz8 2.00 2005 5.60 Kd=2.5uM // 2bz8.pdf (11-mer) +2f71 1.55 2005 5.60 IC50=2.5uM // 2f71.pdf (UN7) +2vxa 2.60 2009 5.60 Kd=2.5uM // 2vx9.pdf (RBF) +2wca 2.30 2009 5.60 Ki=2.5uM // 2wca.pdf (NP6) +2wgs 2.55 2009 5.60 IC50=2.5uM // 2wgs.pdf (1AZ) +2yhw 1.64 2012 5.60 Kd=2.5uM // 2yhw.pdf (BM3) +2yhy 1.82 2012 5.60 Kd=2.5uM // 2yhw.pdf (BM3) +3bl1 2.10 2008 5.60 Ki=2.52uM // 3bl1.pdf (BL1) +3cbp 1.42 2008 5.60 IC50=2.5uM // 3cbp.pdf (SFG) +3e6y 2.50 2009 5.60 Kd=2.5uM // 3e6y.pdf (CW1) +3fa3 2.60 2009 5.60 Ki=2.5uM // 3fa3.pdf (OAF) +3lfs 2.40 2010 5.60 IC50=2500nM // 3lau.pdf (A07) +3qce 2.10 2011 5.60 Ki=2.5uM // 3qce.pdf (NXY) +3qcf 2.50 2011 5.60 Ki=2.5uM // 3qcf.pdf (NXY) +3qps 2.35 2011 5.60 Kd=2.5uM // 3qps.pdf (CHD) +3u78 2.69 2012 5.60 Ki=2.5uM // 3u78.pdf (E67) +3upz 2.20 2012 5.60 Ki>2.5uM // 3sx9.pdf (B5A) +4btl 2.50 2013 5.60 IC50=2.5uM // 4b7z.pdf (5GZ) +4eqj 1.80 2012 5.60 Kd=2.52uM // 4ep2.pdf (8-mer) +4o77 2.00 2014 5.60 IC50=2.5uM // 4o70.pdf (2RE) +4os1 2.20 2014 5.60 Ki=2.5uM // 4os1.pdf (15-mer) +4q6f 1.91 2014 5.60 Kd=2.50uM // 4q6f.pdf (5-mer) +4uiy 1.30 2015 5.60 IC50=2.51uM // 4uit.pdf (5V2) +4wz6 2.05 2015 5.60 Kd=2.5uM // 4wz6.pdf (ATP) +4xsz 3.68 2015 5.60 IC50=2.5uM // 4xsx.pdf (42U) +4yad 1.73 2015 5.60 IC50=2.5uM // 4yab.pdf (4A7) +4zzy 2.20 2015 5.60 Kd=2.5uM // 4zzx.pdf (D7N) +5a82 1.86 2015 5.60 IC50=2.51uM // 5a81.pdf (YEJ) +5boy 2.03 2015 5.60 IC50=2.5uM // 5bot.pdf (4UE) +5d6p 2.05 2015 5.60 IC50=2.5uM // 5d6p.pdf (57U) +5dj5 2.40 2015 5.60 IC50=2.5uM // 5dj5.pdf (GR2) +5eje 1.90 2016 5.60 Kd=2.5uM // 5eje.pdf (AP5) +5ih6 2.30 2016 5.60 IC50=2.5uM // 5ih4.pdf (AUG) +5khd 1.75 2016 5.60 Kd=2.5uM // 5khd.pdf (C2E) +5lhg 3.34 2017 5.60 IC50=2.5uM // 5lgt.pdf (6X3) +5osk 2.11 2017 5.60 Ki=2.5uM // 5osk.pdf (A9Q) +5toe 2.30 2017 5.60 IC50=2.5uM // 5kcx.pdf (7GK) +6cdc 1.75 2018 5.60 Kd=2.5uM // 6cct.pdf (4-mer) +6cse 3.24 2019 5.60 Kd=2.5uM // 6cse.pdf (ALA) +6h1d 1.94 2019 5.60 Kd=2.5uM // 6h1d.pdf (SAH) +6qcj 2.01 2019 5.60 IC50=2.5uM // 6qcd.pdf (XEG) +3bho 1.80 2008 5.61 Kd=2.44uM // 3bho.pdf (B4P) +3u5j 1.60 2011 5.61 Kd=2.46uM // 3u5j.pdf (08H) +5ll7 1.40 2018 5.61 Ki=2.43uM // 5ll7.pdf (6YV) +6g1u 1.79 2018 5.61 IC50=2.45uM // 6g1u.pdf (E1K) +6n3v 1.45 2019 5.61 Kd=2.45uM // 6n3v.pdf (KB7) +6qs1 1.80 2019 5.61 Ki=2430nM // 6qs1.pdf (11-mer) +1a08 2.20 1998 5.62 Kd=2.4uM // 1a08.pdf (4-mer) +1aqi 2.60 1997 5.62 Kd=2.4uM // 1aqi.pdf (SAH) +1cqp 2.60 2000 5.62 IC50=2.4uM // 1cqp.pdf (803) +1ejn 1.80 2000 5.62 Ki=2.4uM // 1ejn.pdf (AGB) +1fyr 2.40 2000 5.62 IC50=2.4uM // 1fyr.pdf (5-mer) +1uti 1.50 2004 5.62 Kd=2.4uM // 1uti.pdf (16-mer) +2bmk 2.30 2006 5.62 Kd=2.4uM // 2bmk.pdf (PDD) +2qnx 2.70 2008 5.62 IC50=2.4uM // 2qnx.pdf (UDT) +2xk8 2.00 2010 5.62 IC50=2.4uM // 2xk3.pdf (5R1) +2z5t 2.30 2007 5.62 Kd=2.40uM // 2z5s.pdf (15-mer) +3abu 3.10 2010 5.62 Ki=2.4uM // 3abt.pdf (12F) +3btj 2.98 2008 5.62 Kd=2.4uM // 3bt9.pdf (DEQ) +3c6w 1.75 2008 5.62 Kd=2.4uM // 3c6w.pdf (12-mer) +3e3c 2.50 2009 5.62 Kd=2.4uM // 3e3c.pdf (HHG) +3ip9 1.80 2010 5.62 Kd=2.4uM // 3ip5.pdf (ABU) +3ldp 2.20 2011 5.62 Kd=2.41uM // 3ldl.pdf (3P1) +3lpl 2.10 2010 5.62 Kd=2.39uM // 3lpl.pdf (TDP) +3nes 1.75 2010 5.62 Kd=2.4uM // 3nee.pdf (B72) +3twu 1.80 2011 5.62 Kd=2.4uM // 3twr.pdf (16-mer) +3upy 1.80 2012 5.62 IC50=2.39uM // 3upy.pdf (FOM) +4ddy 1.36 2012 5.62 Ki=2.4uM // 4dds.pdf (DN6) +4dli 1.91 2013 5.62 Kd=2.40uM // 4dli.pdf (IRG) +4dzy 2.10 2013 5.62 Kd=2.4uM // 4dzy.pdf (WJ1) +4f9g 2.95 2012 5.62 Kd=2.4uM // 4f9g.pdf (C2E) +4htp 2.25 2012 5.62 Kd=2.4uM // 4htp.pdf (11-mer) +4iid 2.30 2013 5.62 Ki=2.4uM // 4iic.pdf (NOJ) +4j48 2.10 2013 5.62 Ki=2.41uM // 4j44.pdf (4-mer) +4jiz 2.10 2013 5.62 Kd=2.4uM // 4jiz.pdf (8-mer) +4lng 1.91 2014 5.62 IC50=2400nM // 4l9p.pdf (JAN) +4mg6 2.10 2014 5.62 Kd=2.42uM // 4mg5.pdf (27G) +4my6 1.70 2014 5.62 Kd=2.4uM // 4my6.pdf (3VH) +4mzl 2.01 2013 5.62 IC50=2.4uM // 4mzj.pdf (18-mer) +4oz1 1.74 2014 5.62 Kd=2400nM // 4oz1.pdf (10-mer) +4txe 1.80 2014 5.62 IC50=2.4uM // 4tx6.pdf (38F) +5e0h 1.95 2016 5.62 IC50=2.4uM // 5e0g.pdf (5LH) +5icv 1.53 2016 5.62 IC50=2.4uM // 5icv.pdf (5-mer) +5iz8 3.06 2017 5.62 Ki=2.41uM // 5b6g.pdf (9-mer) +5uv1 2.40 2017 5.62 Ki=2.4uM // 5uv1.pdf (0FV) +5wgp 1.53 2018 5.62 Ki=2400nM // 5wg7.pdf (AUD) +6bh2 1.45 2018 5.62 Kd=2.4uM // 6bgu.pdf (90V) +6bic 2.25 2018 5.62 IC50=2.4uM // 6bib.pdf (5LH) +6c99 2.00 2018 5.62 Kd=2.4uM // 6c97.pdf (EQY) +6eq4 1.40 2018 5.62 Kd=2.4uM // 6eq2.pdf (BSW) +6h29 1.46 2018 5.62 Ki=2.4uM // 6h29.pdf (FK8) +6hop 1.55 2019 5.62 IC50=2.38uM // 6hop.pdf (4-mer) +6j3o 2.11 2019 5.62 Kd=2.4uM // 6j3o.pdf (B4L) +1vwl 1.45 1998 5.63 Kd=2.33uM // 1vwl.pdf (9-mer) +3bux 1.35 2008 5.63 Kd=2.36uM // 3bum.pdf (13-mer) +3gy3 1.70 2010 5.63 Kd=2.36uM // 3gy2.pdf (PNT) +3l1n 1.30 2010 5.63 Kd=2.34uM // 3l1n.pdf (PLM) +3rf5 2.10 2011 5.63 Ki=2.37uM // 3rf4.pdf (FUZ) +5d0c 1.49 2016 5.63 Kd=2.340uM // 5coi.pdf (E0B) +5jq5 1.94 2017 5.63 Kd=2341nM // 5jq5.pdf (I74) +1f57 1.75 2000 5.64 Ki=2.3uM // 1f57.pdf (DCY) +1h1r 2.00 2002 5.64 IC50=2.3uM // 1h1r.pdf (6CP) +1hk1 2.65 2003 5.64 Kd=2.3uM // 1hk1.pdf (T44) +1hlf 2.26 2000 5.64 Ki=2.3uM // 1hlf.pdf (GL4) +1hte 2.80 1994 5.64 IC50=2265nM // 1hte.pdf (G23) +1lrt 2.20 2003 5.64 Ki=2.3uM // 1lrt.pdf (TAD) +1qs4 2.10 1999 5.64 IC50=2.3uM // 1qs4.pdf (100) +1y3v 1.60 2005 5.64 Ki=2300nM // 1y3v.pdf (UIR) +1y3y 1.75 2005 5.64 Ki=2300nM // 1y3y.pdf (UIR) +1z9g 1.70 2005 5.64 Ki=2.3uM // 1z9g.pdf (RRT) +2gni 2.27 2006 5.64 IC50=2.28uM // 2gni.pdf (M77) +2n1g NMR 2016 5.64 Kd=2.3uM // 2n1g.pdf (16-mer) +2ojg 2.00 2007 5.64 Ki=2.3uM // 2ojg.pdf (19A) +2qlm 2.10 2008 5.64 Ki=2.3uM // 2qlm.pdf (F68) +2reg 1.90 2008 5.64 Kd=2.3uM // 2reg.pdf (CHT) +2x6k 3.50 2010 5.64 IC50=2300nM // 2x6f.pdf (X6K) +2xkd 1.96 2010 5.64 IC50=2.3uM // 2xk3.pdf (T3M) +2xzc 1.36 2011 5.64 Kd=2.3uM // 2xza.pdf (XOP) +3arv 1.50 2011 5.64 Kd=2.3uM // 3arp.pdf (SAU) +3fv7 2.00 2010 5.64 Ki=2.3uM // 3fv7.pdf (MXS) +3fwv 2.20 2009 5.64 Kd=2.3uM // 3fwv.pdf (6-mer) +3hv6 1.95 2009 5.64 IC50=2300nM // 3hv3.pdf (R39) +3iw7 2.40 2009 5.64 Kd=2.3uM // 3iw5.pdf (IPK) +3n86 1.90 2011 5.64 Ki=2.3uM // 3n59.pdf (RJP) +3p79 2.10 2011 5.64 IC50=2.3uM // 3p5k.pdf (P79) +3qzq 1.70 2011 5.64 IC50=2.3uM // 3qzq.pdf (AG7) +3s8l 1.71 2011 5.64 Kd=2.3uM // 3ov1.pdf (5-mer) +3zjt 2.20 2013 5.64 IC50=2.3uM // 3zjt.pdf (AN3017) +4b11 1.59 2012 5.64 IC50=2.3uM // 4b10.pdf (7I1) +4deu 1.60 2012 5.64 Kd=2.29uM // 4der.pdf (NAR) +4dmn 2.45 2012 5.64 IC50=2.3uM // 4dmn.pdf (0L9) +4ft2 3.20 2012 5.64 Kd=2.3uM // 4fsx.pdf (15-mer) +4jin 2.10 2013 5.64 Kd=2.28uM // 4jin.pdf (1L7) +4l7b 2.41 2014 5.64 IC50=2.3uM // 4l7b.pdf (1VV) +4mbp 1.70 1998 5.64 Ki=2.3uM // 4mbp.pdf (4-mer) +4nhy 2.60 2014 5.64 IC50=2.3uM // 4nhk.pdf (PD2) +4zqt 1.98 2015 5.64 Ki=2.3uM // 4zqt.pdf (4QP) +4zs0 3.00 2016 5.64 IC50=2.3uM // 4zs0.pdf (4QV) +4zsj 2.48 2016 5.64 IC50=2.3uM // 4zsg.pdf (4R0) +5adr 2.10 2016 5.64 IC50=2.3uM // 5adq.pdf (QS5) +5bqs 1.90 2016 5.64 IC50=2.3uM // 4z8d.pdf (4VN) +5c4l 2.35 2016 5.64 Kd=2.3uM // 5c4k.pdf (SIS) +5jin 1.85 2016 5.64 IC50=2.3uM // 5jhn.pdf (11-mer) +5l0h 2.90 2016 5.64 Kd=2.3uM // 5l0c.pdf (PIO) +5y93 1.62 2018 5.64 IC50=2.27uM // 5y8c.pdf (8Q9) +6azk 2.48 2017 5.64 Kd=2.3uM // 6au5.pdf (11-mer) +6c9p 2.00 2019 5.64 IC50=2.3uM // 6c67.pdf (MTP) +6ets 1.33 2019 5.64 Kd=2.3uM // 6etg.pdf (I1L) +6fdc 1.45 2018 5.64 IC50=2.3uM // 6f6u.pdf (DD5) +6fmp 2.92 2018 5.64 Ki=2265nM // 6fmp.pdf (8-mer) +6g4n 2.90 2018 5.64 IC50=2.3uM // 6fld.pdf (E2W) +6j0g 1.60 2019 5.64 Kd=2.3uM // 5zxk.pdf (H6P) +6j0k 2.00 2019 5.64 Kd=2.3uM // 5zxk.pdf (H6P) +6m89 1.85 2019 5.64 IC50=2.3uM // 6m89.pdf (QUE) +6ufn 2.70 2019 5.64 IC50=2.3uM // 6ufn.pdf (Q6M) +1hq5 2.30 2001 5.65 Kd=2.22uM // 1hq5.pdf (S2C) +3q7q 2.30 2011 5.65 Kd=2256nM // 3q72.pdf (GNP) +3sn8 1.99 2011 5.65 Ki=2.24uM // 3sn8.pdf (S89) +4ezy 1.85 2013 5.65 Kd=2.26uM // 4ezo.pdf (7-mer) +4iuu 2.70 2013 5.65 Kd=2.22uM // 4iup.pdf (15-mer) +4qz7 2.80 2015 5.65 IC50=2.262uM // 4qux.pdf (04C) +4zsq 2.30 2015 5.65 IC50=2.25uM // 4zsm.pdf (4RX) +5adt 2.15 2016 5.65 IC50=2.23uM // 5adq.pdf (1TC) +5gv2 2.06 2017 5.65 Kd=2.23uM // 5gv2.pdf (ARG) +5zoo 1.85 2018 5.65 Kd=2.23uM // 5zoo.pdf (14-mer) +6es0 2.38 2018 5.65 IC50=2.26uM // 6es0.pdf (BW8) +1n5r 2.25 2003 5.66 Ki=2.2uM // 1n5r.pdf (PRM) +1nhu 2.00 2003 5.66 Ki=2.2uM // 1nhu.pdf (153) +1nhv 2.90 2003 5.66 Ki=2.2uM // 1nhv.pdf (154) +1o43 1.50 2004 5.66 IC50=2.2uM // 1o43.pdf (821) +1pxk 2.80 2003 5.66 IC50=2.2uM // 1pxk.pdf (CK3) +2aie 1.70 2005 5.66 IC50=2.2uM // 2aie.pdf (SB9) +2aod 1.40 2006 5.66 Ki=2.17uM // 2aod.pdf (2NC) +2azm 2.41 2006 5.66 Kd=2.2uM // 2azm.pdf (10-mer) +2erz 2.20 2005 5.66 Ki=2.2uM // 2erz.pdf (HFS) +2f4j 1.91 2006 5.66 IC50=2.2uM // 2f4j.pdf (VX6) +2nxd 2.00 2007 5.66 Kd=2.2uM // 2nxd.pdf (10-mer) +2op9 1.80 2007 5.66 Ki=2.2uM // 2op9.pdf (WR1) +2r3c 1.73 2007 5.66 IC50=2.2uM // 2r3c.pdf (17-mer) +2x97 1.85 2010 5.66 Ki=2200nM // 2x8y.pdf (RX4) +2z5s 2.30 2007 5.66 Kd=2.20uM // 2z5s.pdf (15-mer) +3b1t 2.50 2011 5.66 IC50=2.2uM // 3b1t.pdf (YCL) +3ery 1.95 2008 5.66 Kd=2200nM // 3ery.pdf (9-mer) +3g2w 2.40 2009 5.66 Kd=2.2uM // 3g2w.pdf (14-mer) +3iuc 2.40 2009 5.66 Kd=2.17uM // 3iuc.pdf (ADP) +3mke 1.75 2010 5.66 Ki=2.2uM // 3mke.pdf (CB4) +3oxi 2.20 2011 5.66 IC50=2.2uM // 3oxi.pdf (SYY) +3p4f 2.35 2010 5.66 Kd=2.2uM // 3p4f.pdf (11-mer) +3sh0 1.84 2012 5.66 IC50=2.2uM // 3sgt.pdf (SAX) +3t6r 1.95 2011 5.66 Kd=2.20uM // 3t6r.pdf (7-mer) +3td4 1.79 2011 5.66 Kd=2.2uM // 3td4.pdf (API) +3zi8 1.50 2013 5.66 Kd=2.2uM // 3zi8.pdf (FU4) +4gs9 1.72 2013 5.66 Kd=2.2uM // 4gs9.pdf (0XB) +4hxl 1.52 2013 5.66 IC50=2.2uM // 4hxk.pdf (1A9) +4jls 2.20 2014 5.66 Ki=2.2uM // 4jit.pdf (3ZE) +4l70 2.00 2014 5.66 IC50=2.2uM // 4l6z.pdf (1V9) +4l7u 2.80 2014 5.66 IC50=2.2uM // 4l6z.pdf (1VC) +4n7g 2.25 2014 5.66 Kd=2.2uM // 4n7g.pdf (11-mer) +4nal 1.80 2014 5.66 IC50=2.2uM // 4nak.pdf (H70) +4pr5 1.80 2014 5.66 Kd=2.2uM // 4pr5.pdf (11-mer) +4pra 1.85 2014 5.66 Kd=2.2uM // 4pr5.pdf (11-mer) +4prn 1.65 2014 5.66 Kd=2.2uM // 4pr5.pdf (11-mer) +4prp 2.50 2014 5.66 Kd=2.2uM // 4pr5.pdf (11-mer) +4xek 1.79 2015 5.66 Kd=2.2uM // 4xek.pdf (19-mer) +4yo6 2.32 2015 5.66 IC50=2.2uM // 4yo6.pdf (4GD) +4zek 2.09 2015 5.66 Kd=2.2uM // 4ra1.pdf (LAH) +5c28 1.56 2015 5.66 Ki=2.2uM // 5c1w.pdf (4XV) +5d6y 2.29 2016 5.66 Kd=2.2uM // 5d6w.pdf (10-mer) +5dhf 2.29 2015 5.66 Kd=2200nM // 5dh9.pdf (13-mer) +5g3m 1.85 2016 5.66 IC50=2.2uM // 5g3m.pdf (9JH) +5g5z 2.01 2017 5.66 Kd=2.2uM // 5g5z.pdf (DQR) +5hey 1.50 2016 5.66 Kd=2.2uM // 5heb.pdf (9-mer) +5m4k 2.60 2017 5.66 Ki=2.17uM // 5m4e.pdf (7F9) +5ov9 2.40 2017 5.66 IC50=2.2uM // 5ov9.pdf (CVI) +5t2y 1.94 2017 5.66 IC50=2.2uM // 5t2y.pdf (753) +5tcc 3.37 2016 5.66 Kd=2.21uM // 5tca.pdf (J56) +6cjv 1.55 2018 5.66 Ki=2200nM // 6cjv.pdf (G2Y) +6e2m 2.25 2018 5.66 IC50=2200nM // 6e2m.pdf (KK7) +6fi4 2.00 2018 5.66 Kd=2.2uM // 6fau.pdf (8-mer) +6fqu 1.43 2018 5.66 IC50=2.2uM // 5eic.pdf (E3B) +6hx5 1.44 2018 5.66 Ki=2.2uM // 6hwz.pdf (GXE) +6iiw 1.70 2019 5.66 Kd=2.2uM // 6iiw.pdf (10-mer) +6jaw 1.98 2019 5.66 Ki=2.18uM // 6jav.pdf (BBO) +6m8c 1.80 2019 5.66 IC50=2.2uM // 6m8c.pdf (IRH) +6n87 1.59 2019 5.66 Kd=2.2uM // 6n7q.pdf (13-mer) +6pi6 1.65 2019 5.66 Kd=2.2uM // 6pi5.pdf (OKM) +6s7z 1.85 2019 5.66 IC50=2.2uM // 6s43.pdf (KZN) +2bb7 1.70 2006 5.67 IC50=2.14uM // 2bb7.pdf (QMS) +2h15 1.90 2007 5.67 Ki=2135nM // 2h15.pdf (B19) +2lko NMR 2011 5.67 Kd=2.12uM // 2lko.pdf (4IP) +2pqz 1.55 2008 5.67 Ki=2.15uM // 2pqz.pdf (G0G) +2qwf 1.90 1998 5.67 Ki=2.160uM // 2qwf.pdf (G20) +3tdu 1.50 2011 5.67 Kd=2.15uM // 3tdu.pdf (16-mer) +3zmp 2.62 2014 5.67 IC50=2.13uM // 3zmp.pdf (10-mer) +4ncn 1.87 2014 5.67 Kd=2.12uM // 4n3g.pdf (GTP) +4u7t 2.90 2014 5.67 Kd=2.14uM // 4u7p.pdf (12-mer) +5ads 1.80 2016 5.67 IC50=2.15uM // 5adq.pdf (QNS) +5ouh 2.50 2017 5.67 Kd=2.14uM // 5oug.pdf (L0B) +5zcu 2.41 2019 5.67 IC50=2160nM // 5zcu.pdf (PYV) +6f28 2.40 2018 5.67 Ki=2.15uM // 6f28.pdf (CG8) +6gon 1.65 2018 5.67 Kd=2.16uM // 6gnm.pdf (8PF) +6goo 1.80 2018 5.67 Kd=2.16uM // 6gnm.pdf (8PF) +6hm4 1.77 2018 5.67 Kd=2.12uM // 6hm4.pdf (15-mer) +1e8h 2.60 2000 5.68 Kd=2.1uM // 1e8h.pdf (ADP) +1gnn 2.30 1996 5.68 Ki=2100nM // 1gnn.pdf (U0E) +1nhx 2.10 2003 5.68 IC50=2.11uM // 1nhx.pdf (FTB) +1ow4 1.60 2003 5.68 Kd=2.1uM // 1ow4.pdf (2AN) +1oxn 2.20 2003 5.68 Ki=2.1uM // 1oxn.pdf (9-mer) +1pwu 2.70 2004 5.68 Ki=2.1uM // 1pwu.pdf (GM6) +1tve 3.00 2004 5.68 IC50=2.1uM // 1tve.pdf (178) +2an5 2.50 2006 5.68 Ki=2.1uM // 2an5.pdf (TTL) +2c92 1.60 2006 5.68 Kd=2.11uM // 2c92.pdf (TP6) +2cbu 1.85 2006 5.68 Kd=2.1uM // 2cbu.pdf (CTS) +2k0x NMR 2008 5.68 Kd=2.1uM // 2k0x.pdf (PNS) +2q8z 1.80 2008 5.68 Ki=2.1uM // 2q8z.pdf (NUP) +2uyq 1.80 2007 5.68 Kd=2.1uM // 2uyq.pdf (SAM) +2v0c 1.85 2007 5.68 IC50=2.1uM // 2v0c.pdf (ANZ) +2vpg 1.60 2008 5.68 Kd=2.1uM // 2vp7.pdf (18-mer) +2vr4 1.80 2008 5.68 Ki=2.1uM // 2vjx.pdf (17B) +2xk3 2.20 2010 5.68 IC50=2.1uM // 2xk3.pdf (XK3) +3al3 2.15 2010 5.68 Kd=2.1uM // 3al3.pdf (10-mer) +3b5j 2.00 2008 5.68 Kd=2.1uM // 2pmk.pdf (12D) +3d45 3.00 2009 5.68 Kd=2.1uM // 3d45.pdf (7MG) +3ha6 2.36 2009 5.68 IC50=2.1uM // 3ha6.pdf (2JZ) +3oil 1.50 2011 5.68 Ki=2100nM // 3oil.pdf (VZ5) +3sou 1.80 2011 5.68 Kd=2.1uM // 3sou.pdf (9-mer) +3u0p 2.80 2012 5.68 Kd=2.1uM // 3tyf.pdf (LSC) +3vi5 2.00 2012 5.68 IC50=2.1uM // 3vi5.pdf (M4M) +3zju 2.40 2013 5.68 IC50=2.1uM // 3zjt.pdf (AN3016) +4c52 2.05 2014 5.68 Kd=2.1uM // 4c52.pdf (X0D) +4cxx 2.76 2014 5.68 IC50=2.11uM // 4cxx.pdf (640) +4d2p 2.55 2014 5.68 IC50=2.1uM // 4d2p.pdf (6Z7) +4det 2.05 2012 5.68 Kd=2.10uM // 4der.pdf (KMP) +4jfj 1.08 2013 5.68 Ki=2.1uM // 4jfi.pdf (1KU) +4l4z 2.30 2013 5.68 Kd=2.1uM // 4l4z.pdf (D5X) +4mg9 2.00 2014 5.68 Kd=2.11uM // 4mg5.pdf (27K) +4mm9 2.90 2013 5.68 Ki=2070nM // 4mm4.pdf (FVX) +4q9y 1.55 2015 5.68 Ki=2.1uM // 4q7p.pdf (M3T) +4wku 2.00 2014 5.68 Ki=2.1uM // 4wks.pdf (3QJ) +4ycw 2.90 2015 5.68 Kd=2.1uM // 4ycw.pdf (KRS) +5hjb 2.70 2016 5.68 Kd=2.1uM // 5hjb.pdf (8-mer) +5n18 1.45 2017 5.68 Kd=2.1uM // 5n16.pdf (8HZ) +5o2d 1.60 2017 5.68 Kd=2.1uM // 5o2d.pdf (9HH) +5o3q 1.75 2018 5.68 Kd=2.1uM // 5o3q.pdf (CMP) +6bt0 2.60 2018 5.68 IC50=2.1uM // 5yxh.pdf (E7V) +6dha 1.88 2019 5.68 IC50=2.1uM // 6dha.pdf (GFV) +6esj 2.98 2017 5.68 Kd=2.1uM // 6ep4.pdf (PRM) +6jsz 1.53 2019 5.68 IC50=2090nM // 6jse.pdf (C7O) +6qge 1.16 2019 5.68 Kd=2.1uM // 6qge.pdf (J1E) +6s9b 3.25 2019 5.68 IC50=2100nM // 6s9b.pdf (L1H) +3sji 1.80 2011 5.69 IC50=2.06uM // 3sj9.pdf (AG7) +3uvl 2.20 2011 5.69 Kd=2.03uM // 3uvk.pdf (11-mer) +5ans 1.60 2016 5.69 IC50=2.056uM // 5ans.pdf (RX8) +6bdy 1.51 2018 5.69 Kd=2.04uM // 6bdy.pdf (SFG) +6h4q 2.31 2019 5.69 IC50=2.06uM // 6h4o.pdf (FO2) +6jn4 1.90 2019 5.69 Ki=2.02uM // 6j8q.pdf (BX9) +6qff 1.64 2019 5.69 IC50=2.04uM // 6qfe.pdf (J08) +1a46 2.12 1998 5.70 Ki=2000nM // 1a46.pdf (00K) +1a99 2.20 1998 5.70 Kd=2uM // 1a99.pdf (PUT) +1bt6 2.40 1999 5.70 Kd=2uM // 1bt6.pdf (14-mer) +1dkd 2.10 2000 5.70 Kd=2.0uM // 1dkd.pdf (12-mer) +1egh 2.00 2000 5.70 Ki=2uM // 1egh.pdf (PGA) +1g4k 2.00 2001 5.70 IC50=2.0uM // 1g4k.pdf (HQQ) +1g98 1.90 2001 5.70 Ki=2uM // 1g98.pdf (PA5) +1g9r 2.00 2001 5.70 Ki=2uM // 1g9r.pdf (UPF) +1i32 2.60 2001 5.70 IC50=2uM // 1i32.pdf (NMD) +1i48 3.25 2001 5.70 Ki=2.0uM // 1i48.pdf (CCO) +1jsv 1.96 2001 5.70 Ki=2uM // 1jsv.pdf (U55) +1n1m 2.50 2002 5.70 Ki=2uM // 1n1m.pdf (A3M) +1o4b 1.85 2004 5.70 IC50=2uM // 1o4b.pdf (876) +1pgp 2.50 1995 5.70 Kd=2uM // 1pgp.pdf (6PG) +1xt3 2.40 2004 5.70 Kd=2.01uM // 1xt3.pdf (6-mer) +1y2d 1.70 2005 5.70 IC50=2.0uM // 1y2d.pdf (4DE) +2a14 1.70 2005 5.70 Ki=2.0uM // 2a14.pdf (SAH) +2adm 2.60 1997 5.70 Kd=2.0uM // 2adm.pdf (SAM) +2avm 1.10 2006 5.70 Ki=2.0uM // 2avm.pdf (2NC) +2bgn 3.15 2005 5.70 Ki=2uM // 2bgn.pdf (9-mer) +2bw7 2.30 2005 5.70 IC50=2uM // 2bw7.pdf (ECS) +2ccs 1.79 2006 5.70 IC50=2.0uM // 2ccs.pdf (4BH) +2f2h 1.95 2006 5.70 Ki=2uM // 2f2h.pdf (XTG) +2gpp 2.60 2006 5.70 IC50=2.0uM // 2gpp.pdf (1BA) +2h3e 2.30 2006 5.70 Kd=2uM // 2h3e.pdf (6PR) +2hwh 2.30 2006 5.70 IC50=2.0uM // 2hwh.pdf (RNA) +2i4p 2.10 2007 5.70 Kd=1978nM // 2i4j.pdf (DRH) +2i4z 2.25 2007 5.70 Kd=1978nM // 2i4j.pdf (DRH) +2o3z 2.25 2007 5.70 Kd=2uM // 2o3z.pdf (AI7) +2oi9 2.35 2007 5.70 Kd=2uM // 2e7l.pdf (9-mer) +2x7c 1.90 2010 5.70 IC50=2uM // 2x7c.pdf (KZ9) +2x7x 2.64 2010 5.70 Kd=2uM // 2x7x.pdf (FRU) +2xpb 2.00 2011 5.70 IC50=2.0uM // 2xp3.pdf (4GE) +2ya6 2.00 2011 5.70 Ki=2uM // 2ya5.pdf (DAN) +2zbk 3.56 2008 5.70 Kd=2uM // 2zbk.pdf (RDC) +3acx 1.31 2010 5.70 Ki=2uM // 3acx.pdf (673) +3b0w 2.20 2011 5.70 IC50=2uM // 3b0w.pdf (DGX) +3bar 1.90 2008 5.70 Ki=2.0uM // 2q8z.pdf (U5P) +3c4h 2.10 2008 5.70 Kd=2uM // 3c49.pdf (DRL) +3d4y 1.52 2008 5.70 Ki=2uM // 3d4y.pdf (MVL) +3dkj 2.00 2009 5.70 Kd=2.0uM // 3dgr.pdf (PRP) +3doz 2.50 2009 5.70 IC50=1.98uM // 3doy.pdf (3BE) +3ds1 1.60 2008 5.70 Kd=2.0uM // 3ds0.pdf (12-mer) +3eks 1.80 2008 5.70 Kd=2uM // 3eks.pdf (CY9) +3fhb 2.30 2009 5.70 Kd=2uM // 3c49.pdf (GAB) +3g0c 2.69 2010 5.70 IC50=2uM // 3g0b.pdf (RUF) +3kku 1.28 2010 5.70 Ki=2uM // 3kku.pdf (B95) +3n5h 2.20 2010 5.70 IC50=2uM // 3n1v.pdf (GO0) +3pxe 2.85 2011 5.70 Kd=2uM // 3pxe.pdf (10-mer) +3s9i 1.90 2012 5.70 IC50=2.0uM // 3s9i.pdf (XI7) +3srg 2.19 2012 5.70 Ki~2uM // 3srg.pdf (OCH) +3udy 2.00 2012 5.70 IC50=2.0uM // 3udh.pdf (09G) +4aa7 2.00 2012 5.70 IC50=2uM // 4aa7.pdf (R82) +4b13 1.58 2012 5.70 IC50=2.0uM // 4b10.pdf (X25) +4bs0 1.09 2013 5.70 Ki=2uM // 4bs0.pdf (6NT) +4d1c 3.70 2014 5.70 Kd=2uM // 4d1a.pdf (B5H) +4f39 1.83 2012 5.70 Ki=1980nM // 4f39.pdf (KAI) +4hnn 2.40 2013 5.70 Kd=2uM // 4hnn.pdf (LYS) +4i7b 3.00 2013 5.70 IC50=2uM // 4i7b.pdf (14-mer) +4j28 1.73 2013 5.70 Ki=2.0uM // 4j28.pdf (EAT) +4j8s 1.55 2013 5.70 Kd~2uM // 4j8s.pdf (15-mer) +4l2l 1.65 2014 5.70 Ki=0.002mM // 4l2l.pdf (1V6) +4pio 1.51 2014 5.70 Kd=2uM // 4pin.pdf (AVI) +4pzv 1.70 2014 5.70 Kd=2.0uM // 4pzv.pdf (J1D) +4qxq 2.42 2014 5.70 Kd=1.99uM // 4qxo.pdf (1YE) +4tky 2.50 2015 5.70 Kd=2.0uM // 4tky.pdf (7-mer) +4yk6 1.70 2016 5.70 Kd=2.0uM // 4yje.pdf (11-mer) +4ysi 1.02 2016 5.70 Kd=2.0uM // 4ysi.pdf (8-mer) +4z0u 2.00 2015 5.70 Kd=2.0uM // 4z0u.pdf (10-mer) +4zyr 3.31 2015 5.70 Kd~2uM // 4zyr.pdf (9PG) +5adq 2.10 2016 5.70 IC50=2.01uM // 5adq.pdf (A95) +5ajz 2.35 2015 5.70 IC50=2.01uM // 5ajv.pdf (MJP) +5dhq 2.29 2016 5.70 Ki=2uM // 5dhp.pdf (5AK) +5dlx 1.90 2016 5.70 Kd=2uM // 5dlx.pdf (5D2) +5elq 1.10 2016 5.70 Kd=2uM // 5elq.pdf (8-mer) +5jar 2.11 2016 5.70 IC50=2.0uM // 5jad.pdf (6HV) +5jq8 1.94 2017 5.70 Kd>2000nM // 5jq5.pdf (I73) +5k1v 2.90 2017 5.70 IC50=2uM // 5j6s.pdf (6PX) +5lz4 2.07 2016 5.70 Kd=2uM // 5lyy.pdf (7BW) +5m3a 1.65 2017 5.70 IC50=2uM // 5m39.pdf (7E7) +5mky 1.67 2017 5.70 IC50=2uM // 5mkx.pdf (I0D) +5mqt 3.20 2017 5.70 Kd=2uM // 5mqj.pdf (STI) +5mro 1.80 2017 5.70 Kd=2.0uM // 5mrm.pdf (Q9P) +5uwj 2.22 2017 5.70 Kd=2000nM // 5uwh.pdf (15-mer) +5vqs 2.50 2017 5.70 IC50=2.0uM // 5vqq.pdf (9KD) +5vqw 2.50 2017 5.70 IC50=2.0uM // 5vqq.pdf (9KD) +5wei 2.25 2017 5.70 Ki=2uM // 5w3i.pdf (GY6) +5z1r 1.62 2019 5.70 IC50=1.99uM // 5z1r.pdf (EFL) +5zdf 2.50 2019 5.70 Kd=1.98uM // 5zdb.pdf (AR6) +6bs5 3.10 2019 5.70 Kd=2.0uM // 6bs3.pdf (ANP) +6d4u 1.70 2019 5.70 IC50=1.98uM // 6d4q.pdf (FWP) +6eip 2.56 2018 5.70 Ki=2015nM // 6eif.pdf (B7B) +6f9g 2.39 2018 5.70 Kd=2uM // 6f9g.pdf (PUT) +6h9b 2.75 2018 5.70 IC50=2.0uM // 6h9b.pdf (FWH) +6hd6 2.30 2018 5.70 Kd=2uM // 6hd4.pdf (FYH) +6ia7 2.30 2019 5.70 Kd=2uM // 6ia7.pdf (GTP) +6jay 1.50 2019 5.70 Ki=1.99uM // 6jav.pdf (JUK) +6mim 2.53 2018 5.70 Kd=2.0uM // 6mil.pdf (10-mer) +6n8x 1.49 2019 5.70 Kd=2.0uM // 6n8x.pdf (KFY) +6npi 1.50 2019 5.70 IC50=2uM // 6npi.pdf (60Q) +6o5g 1.89 2019 5.70 Kd=2uM // 6eeb.pdf (LMJ) +7gch 1.80 1990 5.70 Ki=2uM // 7gch.pdf (LPF) +9lpr 2.20 1993 5.70 Ki=2000nM // 9lpr.pdf (5-mer) +1n7m 1.80 2003 5.71 Kd=1.96uM // 1n7m.pdf (NMP) +2oz2 1.95 2008 5.71 Kd=1.93uM // 2oz2.pdf (D1R) +2uz9 2.30 2007 5.71 Ki=1.96uM // 2uz9.pdf (XAN) +3bt9 2.75 2008 5.71 Kd=1.95uM // 3bt9.pdf (DEQ) +3hj0 1.34 2009 5.71 IC50=1.96uM // 3hj0.pdf (A93) +3lf0 2.40 2010 5.71 Kd=1.93uM // 3lf0.pdf (ATP) +3t3h 2.60 2012 5.71 Ki=1.94uM // 3t3d.pdf (GPV) +3wvm .88 2015 5.71 Kd=1.95uM // 3wvm.pdf (STE) +4mny 1.70 2014 5.71 Ki=1.96uM // 4mnv.pdf (14-mer) +4wvu 2.02 2015 5.71 IC50=1.97uM // 4wvs.pdf (5-mer) +4yqv 2.06 2016 5.71 IC50=1.95uM // 4yqm.pdf (4GG) +6avi 2.29 2018 5.71 Kd=1.94uM // 5ugm.pdf (KNA) +6ipi 1.80 2019 5.71 Kd=1.95uM // 6aec.pdf (DCP) +6q60 1.55 2019 5.71 Ki=1.97uM // 6q54.pdf (HJH) +1cka 1.50 1995 5.72 Kd=1.9uM // 1cka.pdf (10-mer) +1guw NMR 2002 5.72 Kd=1.9uM // 1guw.pdf (18-mer) +1obx 1.35 2003 5.72 Kd=1.9uM // 1obx.pdf (8-mer) +2hob 1.95 2007 5.72 Ki=1.9uM // 2hob.pdf (6-mer) +2qg0 1.85 2008 5.72 Ki=1.9uM // 2qf6.pdf (A94) +2v25 1.49 2007 5.72 Kd=1.9uM // 2v25.pdf (ASP) +2vtj 2.20 2008 5.72 IC50=1.9uM // 2vta.pdf (LZ4) +3b1u 2.10 2011 5.72 IC50=1.9uM // 3b1t.pdf (YFF) +3c4f 2.07 2008 5.72 IC50=1.9uM // 3c4c.pdf (C4F) +3jvr 1.76 2009 5.72 Ki=1.89uM // 3jvr.pdf (AGX) +3k3i 1.70 2009 5.72 IC50=1.9uM // 3k3i.pdf (JZJ) +3mks 2.60 2010 5.72 IC50=1.9uM // 3mks.pdf (C1C) +3shc 1.90 2012 5.72 Ki=1.9uM // 3p17.pdf (B01) +3tku 2.15 2011 5.72 IC50=1.92uM // 3tku.pdf (M77) +3tne 2.40 2012 5.72 Ki=1.9uM // 3tne.pdf (RIT) +4a6v 1.46 2012 5.72 IC50=1.9uM // 4a6v.pdf (IKY) +4a6w 1.46 2012 5.72 IC50=1.9uM // 4a6v.pdf (5C1) +4abk 1.60 2012 5.72 Kd=1.9uM // 3q6z.pdf (AR6) +4awm 2.60 2012 5.72 IC50=1.9uM // 4avg.pdf (KDH) +4br3 2.20 2013 5.72 Kd=1.9uM // 4br3.pdf (U85) +4dkp 1.80 2012 5.72 Kd=1.9uM // 4dko.pdf (0LL) +4dn0 2.30 2012 5.72 Kd=1.9uM // 4dn0.pdf (C2E) +4h3c 1.93 2012 5.72 IC50=1.9uM // 3sgt.pdf (0YZ) +4hbx 1.62 2012 5.72 IC50=1.9uM // 4e96.pdf (14X) +4hfz 2.69 2013 5.72 Kd=1900nM // 4hfz.pdf (15-mer) +4i9o 2.00 2013 5.72 Kd=1.9uM // 4i9o.pdf (KI1) +4iut 2.70 2013 5.72 Kd=1.9uM // 4iup.pdf (15-mer) +4iuv 2.80 2013 5.72 Kd=1.9uM // 4iup.pdf (15-mer) +4nhx 2.10 2014 5.72 IC50=1.9uM // 4nhk.pdf (OGA) +4obz 2.90 2014 5.72 IC50=1.9uM // 4obz.pdf (2S4) +4rvt 2.40 2015 5.72 IC50=1.9uM // 4rvt.pdf (3XM) +4u82 1.66 2015 5.72 IC50=1.9uM // 3wyj.pdf (FPS) +4zw6 1.90 2016 5.72 Ki=1.9uM // 4zw3.pdf (4SY) +5b5o 1.20 2017 5.72 IC50=1900nM // 5b5o.pdf (WMM) +5du8 2.23 2016 5.72 Kd=1.9uM // 5dtw.pdf (5FK) +5ekn 2.59 2016 5.72 Kd=1.9uM // 5ekn.pdf (N58) +5hfc 1.85 2016 5.72 Kd=1.9uM // 5heb.pdf (9-mer) +5lx6 1.25 2017 5.72 IC50=1900nM // 4r5w.pdf (78P) +5mtw 1.84 2018 5.72 Kd=1.9uM // 5mtw.pdf (13-mer) +5mwd 1.85 2017 5.72 IC50=1918nM // 5mw2.pdf (TJ3) +5mxq 2.00 2018 5.72 IC50=1.9uM // 5mxq.pdf (U8K) +5t2p 1.69 2017 5.72 IC50=1.9uM // 5t2p.pdf (K89) +5wle 1.95 2017 5.72 Kd=1.9uM // 5wle.pdf (12-mer) +5y9l 2.15 2017 5.72 IC50=1.9uM // 5y9l.pdf (8R3) +6cdg 1.60 2018 5.72 Kd=1.9uM // 6cct.pdf (6-mer) +6eyt 2.21 2018 5.72 Kd=1.9uM // 6eyt.pdf (UDP) +6hol 1.40 2019 5.72 Kd=1.9uM // 6hoi.pdf (15-mer) +6uyy 1.60 2019 5.72 Kd=1.9uM // 6uys.pdf (17-mer) +2z4z 2.09 2008 5.73 IC50=1.86uM // 2z4v.pdf (SC0) +3bqc 1.50 2008 5.73 Ki=1.85uM // 3bqc.pdf (EMO) +3m3z 2.10 2011 5.73 Ki=1.85uM // 3ldl.pdf (3F5) +4i60 2.50 2013 5.73 Kd=1.87uM // 4i60.pdf (B1R) +4j44 1.30 2013 5.73 Ki=1.87uM // 4j44.pdf (4-mer) +4xuh 2.22 2016 5.73 IC50=1.87uM // 4xuh.pdf (SFI) +5izl 2.72 2016 5.73 Kd=1.85uM // 5izk.pdf (GCP) +5q0y 2.20 2017 5.73 IC50=1.87uM // 5q0i.pdf (9LY) +1bkm 2.00 1997 5.74 IC50=1.8uM // 1bkm.pdf (1C5) +1dmb 1.80 1993 5.74 Kd=1.80uM // 1dmb.pdf (BCD) +1g3b 1.80 2001 5.74 Ki=1.8uM // 1g3b.pdf (108) +1h25 2.50 2003 5.74 Kd=1.8uM // 1h25.pdf (11-mer) +1o32 1.78 2003 5.74 Ki=1.8uM // 1o32.pdf (801) +1o33 1.46 2003 5.74 Ki=1.8uM // 1o33.pdf (801) +1o34 1.50 2003 5.74 Ki=1.8uM // 1o34.pdf (801) +1o5e 1.75 2004 5.74 Ki=1.8uM // 1o5e.pdf (132) +1qy2 1.75 2004 5.74 Kd=1.8uM // 1qy2.pdf (IPZ) +1t7f 1.60 2004 5.74 Kd=1.8uM // 1t7f.pdf (15-mer) +1zdp 1.70 2005 5.74 Ki=1.8uM // 1zdp.pdf (TIO) +1zyr 3.00 2005 5.74 Ki=1.8uM // 1zyr.pdf (STD) +2b1v 1.80 2006 5.74 Ki=1.8uM // 2b1v.pdf (458) +2c68 1.95 2005 5.74 IC50=1.8uM // 2c68.pdf (CT6) +2flb 1.95 2006 5.74 Ki=1.8uM // 2flb.pdf (6NH) +2las NMR 2011 5.74 Kd~1.8uM // 2las.pdf (13-mer) +2pgz 1.76 2007 5.74 Kd=1.8uM // 2pgz.pdf (COC) +2ph8 1.70 2008 5.74 IC50=1800nM // 2ph8.pdf (35A) +2pqc 1.60 2008 5.74 Kd=1.8uM // 2pq9.pdf (RC1) +2viy 1.82 2008 5.74 IC50=1.8uM // 2viy.pdf (VG3) +2xk1 2.80 2011 5.74 IC50=1.8uM // 2xk1.pdf (EWB) +2zvj 2.30 2009 5.74 IC50=1.8uM // 2zvj.pdf (KOM) +3bzi 2.10 2008 5.74 Kd=1.8uM // 2ojs.pdf (9-mer) +3d1f 2.00 2008 5.74 Kd=1.8uM // 3d1e.pdf (9-mer) +3g9n 2.80 2009 5.74 Ki=1.8uM // 3g90.pdf (J88) +3gpe 2.00 2009 5.74 Kd=1.8uM // 3gpe.pdf (PT5) +3gy2 1.57 2010 5.74 Kd=1.80uM // 3gy2.pdf (BRN) +3ivx 1.73 2009 5.74 Kd=1.8uM // 3imc.pdf (FG6) +3jyj 1.87 2010 5.74 Ki=1.8uM // 3i6c.pdf (JZI) +3kr1 2.30 2010 5.74 Kd=1.8uM // 3kpj.pdf (VGD) +3o0e 3.01 2010 5.74 Kd=1.8uM // 3o0e.pdf (17-mer) +3o1d 2.40 2011 5.74 Kd=1.8uM // 3o1d.pdf (13-mer) +3o1e 2.50 2011 5.74 Kd=1.8uM // 3o1e.pdf (13-mer) +3pb7 1.40 2011 5.74 Ki=1.817uM // 3pb7.pdf (PBD) +3qw7 1.50 2012 5.74 IC50=1.8uM // 3qw5.pdf (5-mer) +3ut5 2.73 2012 5.74 Kd=1.8uM // 3ut5.pdf (4-mer) +3v7c 2.70 2012 5.74 Ki=1.83uM // 3v7c.pdf (C77) +3wz7 1.90 2015 5.74 Ki=1.8uM // 3wz6.pdf (IXY) +4d1d 3.70 2014 5.74 Kd=1.8uM // 4d1a.pdf (5ND/5NL) +4d8n 1.68 2012 5.74 IC50=1.8uM // 3vfe.pdf (0HM) +4dk8 2.75 2012 5.74 IC50=1.8uM // 4dk7.pdf (0KT) +4dwb 2.10 2013 5.74 IC50=1840nM // 4dwb.pdf (0M7) +4f70 3.00 2013 5.74 Kd=1.82uM // 4f6s.pdf (0ST) +4gao 3.28 2012 5.74 Kd=1.8uM // 4gao.pdf (12-mer) +4gz3 1.90 2012 5.74 IC50=1.8uM // 4gz3.pdf (UDP) +4ibm 1.80 2013 5.74 IC50=1.8uM // 4ibm.pdf (IR1) +4j3i 1.24 2014 5.74 IC50=1.8uM // 4j1p.pdf (1K0) +4jv9 2.50 2013 5.74 IC50=1.8uM // 4jv7.pdf (1MO) +4knr 2.10 2014 5.74 IC50=1.8uM // 4knr.pdf (1S8) +4lps 2.00 2013 5.74 Kd=1.8uM // 4lps.pdf (GDP) +4mp7 1.80 2014 5.74 Kd=1827nM // 4mp2.pdf (PFT) +4o2a 2.50 2014 5.74 Kd=1.8uM // 4o2a.pdf (2RR) +4o2b 2.30 2014 5.74 Ki=1.8uM // 4o2a.pdf (LOC) +4p4d 1.65 2015 5.74 IC50=1800nM // 4p44.pdf (2GR) +4qq4 1.75 2014 5.74 Kd=1.8uM // 4o62.pdf (16-mer) +4rxa 2.20 2015 5.74 IC50=1.8uM // 4rxa.pdf (3F2) +4tkh .93 2015 5.74 Kd=1.84uM // 3wvm.pdf (MYR) +4yog 2.00 2015 5.74 IC50=1.8uM // 4yo9.pdf (4F5) +4zsp 1.91 2015 5.74 IC50=1.83uM // 4zsm.pdf (4RZ) +5am5 2.26 2015 5.74 IC50=1.82uM // 5ai0.pdf (6NZ) +5cbr 2.00 2015 5.74 Kd=1.80uM // 5cbr.pdf (4ZK) +5dlz 1.70 2016 5.74 Kd=1.8uM // 5dlx.pdf (5D1) +5duf 1.50 2016 5.74 IC50=1.8uM // 5dtw.pdf (G7A) +5eis 1.60 2016 5.74 Kd=1.8uM // 5egu.pdf (5OU) +5epk 1.80 2015 5.74 Kd=1.8uM // 5epk.pdf (6-mer) +5fos 1.35 2016 5.74 Kd=1.8uM // 5fos.pdf (17-mer) +5h5q 1.10 2016 5.74 Kd=1.8uM // 5h5q.pdf (15-mer) +5hf1 1.75 2016 5.74 Kd=1.8uM // 5heb.pdf (9-mer) +5ieg 1.82 2016 5.74 IC50=1.8uM // 5f0e.pdf (6A9) +5itf 2.51 2016 5.74 Kd=1.8uM // 5itf.pdf (12-mer) +5mwh 1.65 2018 5.74 Kd=1.8uM // 5mwg.pdf (UWX) +5n8t 1.61 2017 5.74 Kd=1.84uM // 5n7x.pdf (13-mer) +5ni0 1.67 2017 5.74 IC50=1.8uM // 5mm9.pdf (8XW) +5om7 1.73 2018 5.74 Kd=1.8uM // 5om2.pdf (DM2) +5ota 2.10 2017 5.74 Kd=1.8uM // 5org.pdf (AQQ) +5sve 2.60 2017 5.74 Kd=1.8uM // 5sve.pdf (18-mer) +5tzd 1.75 2017 5.74 Kd=1.8uM // 5tzd.pdf (C2E) +5u4b 1.45 2017 5.74 Kd=1.8uM // 5u48.pdf (XOS) +5vqt 2.56 2017 5.74 IC50=1.8uM // 5vqq.pdf (9K7) +5vsk 3.33 2017 5.74 Kd=1.838uM // 5vs6.pdf (9HS) +5wg8 1.65 2018 5.74 IC50=1.82uM // 5wg8.pdf (LB1) +5xxf 3.10 2017 5.74 Kd~1.8uM // 5xxe.pdf (17-mer) +5yjf 2.49 2018 5.74 IC50=1.8uM // 5yjf.pdf (8WO) +6boy 3.33 2018 5.74 IC50~1.8uM // 6bn7.pdf (RN6) +6cjw 3.38 2018 5.74 IC50=1.8uM // 6cj5.pdf (FYV) +6ev0 2.30 2018 5.74 IC50=1.8uM // 6eut.pdf (BYK) +6gu6 2.33 2018 5.74 Kd=1810nM // 6gu2.pdf (1QK) +6mh7 1.74 2019 5.74 Kd=1.8uM // 6mh1.pdf (JQY) +6ncp 2.76 2019 5.74 Kd=1.8uM // 6ncp.pdf (9-mer) +2ya8 1.75 2011 5.75 Ki=1.77uM // 2ya5.pdf (G39) +3btc 2.90 2008 5.75 Kd=1.77uM // 3bt9.pdf (MGR) +3pa8 2.00 2010 5.75 IC50=1.78uM // 3pa8.pdf (621) +4b4q 2.00 2012 5.75 Kd=1.76uM // 4b4q.pdf (6-mer) +4dcd 1.69 2012 5.75 IC50=1.77uM // 3ur9.pdf (K36) +4iku 1.30 2013 5.75 IC50=1.79uM // 4ikr.pdf (SHX) +4mn3 1.54 2014 5.75 Kd=1.77uM // 4mn3.pdf (7-mer) +4uva 2.90 2014 5.75 IC50=1.78uM // 4uv8.pdf (D73) +5c1x 1.86 2016 5.75 IC50=1.767uM // 5c1u.pdf (GHX) +5nmg 2.75 2017 5.75 Kd=1.77uM // 5nmd.pdf (9-mer) +5ntt 2.75 2017 5.75 Kd=1764nM // 5mrb.pdf (SVE) +5zdb 1.97 2019 5.75 Kd=1.78uM // 5zdb.pdf (AR6) +5zdc 1.98 2019 5.75 Kd=1.78uM // 5zdb.pdf (AR6) +5zdd 2.73 2019 5.75 Kd=1.78uM // 5zdb.pdf (AR6) +5zde 2.80 2019 5.75 Kd=1.78uM // 5zdb.pdf (AR6) +6aeh 1.64 2019 5.75 Kd=1.77uM // 6aec.pdf (UTP) +6e6m 1.55 2019 5.75 Ki=1786.5nM // 6e5l.pdf (8CB) +6i8t 2.10 2019 5.75 Kd=1.76uM // 6i8m.pdf (H7Z) +1p1o 1.60 2003 5.76 Kd=1.74uM // 1p1o.pdf (QUS) +1rhm 2.50 2004 5.76 IC50=1735nM // 1rhm.pdf (NA4) +2cmc 2.20 2006 5.76 IC50=1.75uM // 2cmc.pdf (DFM) +2gg7 1.12 2006 5.76 IC50=1.75uM // 2gg0.pdf (U14) +2qta 1.85 2007 5.76 Kd=1.75uM // 2qta.pdf (TDP) +3asl 1.41 2012 5.76 Kd=1.73uM // 3ask.pdf (11-mer) +3rz3 2.30 2011 5.76 IC50=1.72uM // 3rz3.pdf (U94) +4a95 1.55 2012 5.76 Ki=1.73uM // 4a95.pdf (9MT) +4mnw 1.49 2014 5.76 Ki=1.72uM // 4mnv.pdf (14-mer) +4muv 1.25 2014 5.76 Kd=1731nM // 4muv.pdf (PCG) +4nwc 2.01 2014 5.76 Ki=1.74uM // 4nwc.pdf (2QE) +4oee 1.50 2014 5.76 Kd=1.73uM // 4oee.pdf (GNX-IDY) +5ih2 1.80 2016 5.76 Kd=1.72uM // 5ih2.pdf (12-mer) +5y5n 2.30 2017 5.76 IC50=1.74uM // 5y5n.pdf (8NO) +6jav 1.44 2019 5.76 Ki=1.72uM // 6jav.pdf (BC0) +6r4v 2.20 2019 5.76 Kd=1.74uM // 6r4v.pdf (BFQ) +1ddm NMR 2000 5.77 Kd=1.7uM // 1ddm.pdf (11-mer) +1jj9 2.00 2001 5.77 IC50=1.7uM // 1jj9.pdf (BBT) +1jmf 2.50 1998 5.77 Kd=1.7uM // 1jmf.pdf (UMP) +1kds 2.15 2002 5.77 Ki=1.7uM // 1kds.pdf (NPB) +1o5b 1.85 2004 5.77 Ki=1.7uM // 1o5b.pdf (ESI) +1q66 1.75 2004 5.77 Ki=1.7uM // 1q66.pdf (KMB) +1ur9 1.80 2004 5.77 Ki=1.7uM // 1ur9.pdf (3-mer) +1xh8 1.60 2005 5.77 IC50=1700nM // 1xh8.pdf (R55) +1y3w 1.80 2005 5.77 Ki=1680nM // 1y3w.pdf (UIP) +2boj 1.80 2006 5.77 Kd=1.7uM // 2boj.pdf (ARW) +2gg0 1.28 2006 5.77 IC50=1.7uM // 2gg0.pdf (U11) +2h44 1.80 2006 5.77 IC50=1.7uM // 2h44.pdf (7CA) +2pg2 1.85 2007 5.77 IC50=1.7uM // 2pg2.pdf (K01) +2psx 2.30 2007 5.77 Ki=1.7uM // 2psx.pdf (4-mer) +2vcg 1.90 2008 5.77 IC50=1.69uM // 2vcg.pdf (S17) +2xp7 2.00 2011 5.77 Kd=1.7uM // 2xp3.pdf (4F8) +2ynr 2.30 2013 5.77 Kd=1.70uM // 2ynr.pdf (12-mer) +3cs8 2.30 2008 5.77 IC50=1.7uM // 3cs8.pdf (12-mer) +3cso 2.71 2009 5.77 Ki=1.7uM // 3cso.pdf (XNI) +3d1e 1.90 2008 5.77 Kd=1.7uM // 3d1e.pdf (10-mer) +3eg6 1.72 2008 5.77 Kd=1.7uM // 3eg6.pdf (13-mer) +3k00 1.55 2010 5.77 Kd=1.7uM // 3jyr.pdf (MTT) +3k8d 1.90 2009 5.77 Kd=1.7uM // 3k8d.pdf (KDO) +3njy 2.60 2010 5.77 IC50=1.7uM // 3njy.pdf (8XQ) +3plu 1.40 2011 5.77 Kd=1.69uM // 3plu.pdf (19-mer) +3qfv 2.65 2011 5.77 IC50=1.69uM // 3qfv.pdf (NM7) +3qxc 1.34 2011 5.77 Kd=1.7uM // 3mle.pdf (ATP) +3rm4 1.90 2011 5.77 Kd=1.69uM // 3rm4.pdf (3RM) +3rum 1.85 2012 5.77 Kd=1.7uM // 3rul.pdf (7-mer) +4fxq 1.96 2012 5.77 Kd=1.7uM // 4fk7.pdf (G9L) +4j45 1.48 2013 5.77 Ki=1.7uM // 4j44.pdf (4-mer) +4lbo 1.65 2014 5.77 Kd=1.7uM // 4lbl.pdf (3-mer) +4mbf 1.54 2014 5.77 Ki=1.7uM // 4mbf.pdf (2AW) +4oaz 2.25 2014 5.77 Kd~1.7uM // 4oay.pdf (C2E) +4py4 2.76 2015 5.77 IC50=1.69uM // 4py4.pdf (XL2) +4q9o 2.20 2014 5.77 Kd=1.7uM // 4q9m.pdf (2ZW) +4qwj 2.90 2015 5.77 IC50=1.686uM // 4qux.pdf (3BV) +4u03 2.04 2014 5.77 IC50=1.69uM // 4u03.pdf (TLL) +4u0m 2.30 2014 5.77 IC50=1.69uM // 4u03.pdf (TLL) +4u0n 2.10 2014 5.77 IC50=1.69uM // 4u03.pdf (TLL) +4um1 2.83 2015 5.77 Ki=1700nM // 4um1.pdf (09P) +4yuw 1.97 2015 5.77 IC50=1.7uM // 4yuw.pdf (4JU) +4z0f 2.30 2016 5.77 Kd=1.7uM // 4z09.pdf (13-mer) +4zdu 2.30 2015 5.77 Kd=1.7uM // 4zdu.pdf (16-mer) +5d1t 2.20 2015 5.77 IC50=1.7uM // 4wf6.pdf (56R) +5f37 2.22 2016 5.77 IC50=1.7uM // 5f2s.pdf (N5J) +5fsn 1.69 2016 5.77 Kd=1.7uM // 5fsi.pdf (6Q3) +5gwa 1.59 2017 5.77 Ki=1.71uM // 5gwa.pdf (NXL) +5id0 2.48 2016 5.77 Kd=1700nM // 5id0.pdf (11-mer) +5jas 2.06 2016 5.77 IC50=1.7uM // 5jad.pdf (6HW) +5mwg 1.50 2018 5.77 IC50=1.7uM // 5mwg.pdf (WGX) +5nw7 1.85 2018 5.77 Ki=1.7uM // 5nw7.pdf (9C2) +5td7 2.85 2017 5.77 IC50=1.7uM // 5td7.pdf (FKS) +5xaf 2.55 2017 5.77 IC50=1.7uM // 5xaf.pdf (84F) +5za2 1.50 2018 5.77 Kd=1.7uM // 5za2.pdf (NXL) +5zym 1.90 2019 5.77 Kd=1.7uM // 5zym.pdf (9M6) +6eij 2.42 2018 5.77 Ki=1680nM // 6eif.pdf (B5Z) +6gge 1.25 2019 5.77 Kd=1.7uM // 6gge.pdf (EYE) +6hjj 2.13 2018 5.77 IC50=1.7uM // 6hjj.pdf (G7T) +6qxa 3.41 2019 5.77 IC50=1.7uM // 6qxa.pdf (GQB) +2x7s 1.64 2010 5.78 Ki=1660nM // 2x7s.pdf (WZC) +3dpd 2.85 2008 5.78 IC50=1.66uM // 3dpd.pdf (41A) +3r5n 2.00 2012 5.78 Kd=1.67uM // 3r5m.pdf (MLO) +3sjo 1.70 2011 5.78 IC50=1.65uM // 3sj9.pdf (AG7) +4ght 1.96 2013 5.78 IC50=1.67uM // 4ght.pdf (AG7) +4l4v 1.90 2013 5.78 Kd=1.65uM // 4l4t.pdf (1VY) +4mw6 2.56 2014 5.78 IC50=1678nM // 4mvw.pdf (2EE) +4z2k 2.30 2015 5.78 IC50=1.66uM // 4z2g.pdf (M6E) +5dda 1.83 2015 5.78 IC50=1653nM // 5dd9.pdf (59M) +5ha9 4.01 2016 5.78 IC50=1.65uM // 5ha9.pdf (TP0) +5k0t 2.60 2016 5.78 IC50=1.657uM // 4py2.pdf (415) +6ajg 2.60 2018 5.78 Kd=1.65uM // 6ajf.pdf (3RX) +1hmt 1.40 1995 5.79 Kd=1.64uM // 1hmt.pdf (STE) +1y57 1.91 2005 5.79 IC50=1633nM // 1y57.pdf (MPZ) +2qe5 2.60 2007 5.79 IC50=1.64uM // 2qe2.pdf (617) +2y5h 1.33 2011 5.79 Ki=1620nM // 2y5f.pdf (Y5H) +4bqt 2.88 2013 5.79 Kd=1640nM // 4afo.pdf (C5E) +4q4q 1.41 2014 5.79 Kd=1638.9nM // 4q4o.pdf (SAQ) +5e2q 2.40 2016 5.79 Kd=1.64uM // 5e2q.pdf (8-mer) +5mo8 1.82 2017 5.79 Kd=1.64uM // 5ct0.pdf (C98) +5n31 1.37 2017 5.79 Kd=1.61uM // 5mnr.pdf (8LB) +6ipj 1.98 2019 5.79 Kd=1.62uM // 6aec.pdf (TTP) +6jan 1.77 2019 5.79 Kd=1.61uM // 6j9w.pdf (MAL) +1a8t 2.55 1998 5.80 Ki=1.6uM // 1a8t.pdf (061) +1c3i 1.83 2000 5.80 IC50=1.6uM // 1c3i.pdf (TR1) +1dub 2.50 1997 5.80 Ki=1.6uM // 1dub.pdf (CAA) +1g3c 1.80 2001 5.80 Ki=1.6uM // 1g3c.pdf (109) +1ggd 1.50 2000 5.80 Kd=1.6uM // 1ggd.pdf (FAF) +1jlx 2.20 1997 5.80 IC50=1.6uM // 1jlx.pdf (3-mer) +1jvp 1.53 2001 5.80 IC50=1.6uM // 1jvp.pdf (LIG) +1kpm 1.80 2002 5.80 Ki=1.59uM // 1kpm.pdf (VIT) +1njb 2.74 1996 5.80 Kd=1.6uM // 1njb.pdf (UMP) +1ppm 1.70 1993 5.80 Ki=1600nM // 1ppm.pdf (0P1) +1wug NMR 2005 5.80 IC50=1.6uM // 1wug.pdf (NP1) +2i40 2.80 2006 5.80 IC50=1.58uM // 2i40.pdf (BLZ) +2q88 1.90 2008 5.80 Kd=1.6uM // 2q88.pdf (4CS) +2q95 1.70 2008 5.80 IC50=1.6uM // 2q92.pdf (A05) +2xk6 2.20 2010 5.80 IC50=1.6uM // 2xk3.pdf (EQH) +3bl2 2.30 2008 5.80 Kd=1580nM // 3bl2.pdf (19-mer) +3e63 1.90 2008 5.80 IC50=1.6uM // 3e62.pdf (5B2) +3fyz 2.10 2010 5.80 Ki=1.6uM // 3fv7.pdf (MXC) +3iaw 1.61 2011 5.80 Kd=1.57uM // 3fsm.pdf (2NC) +3il5 2.60 2009 5.80 IC50=1.6uM // 3il5.pdf (B82) +3k16 3.00 2010 5.80 Ki=1.6uM // 3k05.pdf (4-mer) +3mbz 2.60 2011 5.80 Ki=1.6uM // 3mbz.pdf (MXC) +3q72 1.66 2011 5.80 Kd=1574nM // 3q72.pdf (GNP) +3q7p 2.50 2011 5.80 Kd=1574nM // 3q72.pdf (GNP) +3v31 1.57 2012 5.80 Kd=1.6uM // 3uxg.pdf (18-mer) +4acf 2.00 2012 5.80 IC50=1.6uM // 4acf.pdf (46B) +4ezx 1.70 2013 5.80 Kd=1.6uM // 4ezo.pdf (7-mer) +4f6v 2.30 2012 5.80 IC50=1.6uM // 3th8.pdf (ZYM) +4g8v 1.70 2012 5.80 Ki=1.6uM // 4g8v.pdf (0EY) +4int 2.90 2013 5.80 IC50=1.6uM // 4inr.pdf (1G5) +4k3p 2.15 2013 5.80 Kd=1.6uM // 4k3k.pdf (6-mer) +4mzj 1.47 2013 5.80 IC50=1.6uM // 4mzj.pdf (19-mer) +4oyb 1.70 2014 5.80 IC50=1.6uM // 4oya.pdf (1VJ) +4rhx 2.03 2015 5.80 Ki=1.6uM // 4rht.pdf (3QF) +4wph 2.92 2015 5.80 Kd=1.6uM // 4wph.pdf (11-mer) +4ymq 2.00 2015 5.80 Kd=1.6uM // 4ymq.pdf (ZBD) +4ysl 1.46 2015 5.80 Kd=1.6uM // 4ysl.pdf (GSH) +5auy 2.00 2015 5.80 IC50=1.6uM // 5aut.pdf (MRI) +5e0g 1.20 2016 5.80 IC50=1.6uM // 5e0g.pdf (5LG) +5esq 2.55 2016 5.80 Kd=1600nM // 5esq.pdf (12-mer) +5eta 2.80 2016 5.80 Kd=1.6uM // 5eta.pdf (16-mer) +5ez0 2.35 2016 5.80 Kd=1.58uM // 5eyz.pdf (11-mer) +5gx6 1.81 2017 5.80 IC50=1.6uM // 5gub.pdf (2-mer) +5h15 2.27 2017 5.80 IC50=1.57uM // 5h13.pdf (LQD) +5iay NMR 2016 5.80 Kd=1.59uM // 5iay.pdf (16-mer) +5kyk 2.70 2017 5.80 Ki=1.6uM // 5kyk.pdf (6ZD) +5lrq 1.70 2017 5.80 Kd=1.6uM // 5lrq.pdf (4WG) +5m9d NMR 2017 5.80 Kd=1.6uM // 5m9d.pdf (16-mer) +5oei 1.78 2017 5.80 Kd=1.60uM // 5oei.pdf (OOG) +5owf 1.91 2018 5.80 Kd=1.59uM // 5owf.pdf (GLN) +5t23 2.78 2017 5.80 IC50=1.6uM // 5t23.pdf (74F) +5t6f 1.90 2016 5.80 IC50=1.6uM // 5t6d.pdf (N38) +5tzf 2.40 2017 5.80 Kd=1.6uM // 5tzd.pdf (C2E) +5tzg 2.50 2017 5.80 Kd=1.6uM // 5tzd.pdf (C2E) +5un1 3.60 2018 5.80 Kd=1.6uM // 5un1.pdf (BMK) +5uwi 2.14 2017 5.80 Kd=1600nM // 5uwh.pdf (18-mer) +5uwp 2.05 2017 5.80 Kd=1600nM // 5uwh.pdf (19-mer) +5v40 1.99 2017 5.80 IC50=1.57uM // 5v3w.pdf (JS1) +5w3i 1.95 2017 5.80 Ki=1.6uM // 5w3i.pdf (GY5) +6bib 1.95 2018 5.80 IC50=1.6uM // 6bib.pdf (DW7) +6czf 1.95 2018 5.80 Kd=1.6uM // 6czf.pdf (G4P) +6dko 1.56 2018 5.80 IC50=1.6uM // 6apz.pdf (GXG) +6dxl 2.45 2018 5.80 Kd=1.6uM // 6dxg.pdf (HG4) +6eog 1.20 2018 5.80 Kd=1.60uM // 6eog.pdf (BKK) +6gu2 2.00 2018 5.80 Kd=1600nM // 6gu2.pdf (F9Z) +6inz 2.29 2019 5.80 Kd=1.6uM // 6inz.pdf (2-mer) +6jib 2.25 2019 5.80 IC50=1.6uM // 6jib.pdf (BQF) +6mnc 2.40 2019 5.80 Kd=1.6uM // 6mnc.pdf (J3Z) +6skd 2.26 2019 5.80 IC50=1585nM // 6skb.pdf (LH2) +1h8s 2.40 2001 5.81 Kd=1.54uM // 1h8s.pdf (AIC) +1lkl 1.80 1996 5.81 Kd=1540nM // 1lkl.pdf (4-mer) +2wi4 2.40 2009 5.81 IC50=1.56uM // 2wi1.pdf (ZZ4) +2zju 2.58 2008 5.81 Kd=1.557uM // 2zju.pdf (IM4) +3ual 1.80 2012 5.81 Kd=1.55uM // 3ual.pdf (14-mer) +4z5w 2.20 2016 5.81 Kd=1.55uM // 4z5w.pdf (5-mer) +6ey8 2.16 2018 5.81 Kd=1.55uM // 6ei5.pdf (C4T) +6gu7 2.75 2018 5.81 Kd=1560nM // 6gu2.pdf (FB8) +6mo9 1.80 2019 5.81 IC50=1542nM // 6mo7.pdf (JVY) +6n3w 1.75 2019 5.81 Kd=1.56uM // 6n3v.pdf (KBJ) +11gs 2.30 1999 5.82 Ki=1.5uM // 11gs.pdf (2-mer) +1apb 1.76 1992 5.82 Kd=1.51uM // 1apb.pdf (FCA/FCB) +1bbz 1.65 1998 5.82 Kd=1.5uM // 1bbz.pdf (11-mer) +1hdq 2.30 2001 5.82 Ki=1.5uM // 1hdq.pdf (INF) +1kav 2.35 2002 5.82 Ki=1.5uM // 1kav.pdf (FEP) +1ktt 2.10 2002 5.82 IC50=1.5uM // 1ktt.pdf (C02) +1lqe 2.20 2003 5.82 Ki=1507nM // 1lqe.pdf (IMA) +1ntv 1.50 2003 5.82 Kd=1.5uM // 1ntv.pdf (14-mer) +1ols 1.85 2003 5.82 Kd=1.52uM // 1ols.pdf (TDP) +1qm5 2.00 2000 5.82 Ki=1.5uM // 1qm5.pdf (5-mer) +1rri 2.00 2004 5.82 IC50=1.5uM // 1rri.pdf (A45) +1urg 1.80 2003 5.82 Kd=1.5uM // 1urg.pdf (MAL) +1vwn 1.85 1998 5.82 Kd=1.5uM // 1vwn.pdf (7-mer) +1zyj 2.00 2005 5.82 IC50=1.5uM // 1zyj.pdf (BI5) +2g6q 2.00 2006 5.82 Kd=1.5uM // 2g6q.pdf (12-mer) +2llo NMR 2012 5.82 Kd=1.5uM // 2llo.pdf (19-mer) +2llq NMR 2012 5.82 Kd=1.5uM // 2llq.pdf (19-mer) +2nn1 1.65 2007 5.82 Kd=1.5uM // 2nmx.pdf (M28) +2nq6 1.50 2006 5.82 IC50=1.5uM // 2nq6.pdf (HM4) +2vtr 1.90 2008 5.82 IC50=1.5uM // 2vta.pdf (LZB) +2xez 2.25 2010 5.82 IC50=1.5uM // 2xey.pdf (XEZ) +2xk7 1.99 2010 5.82 IC50=1.5uM // 2xk3.pdf (30E) +2y8l 2.50 2011 5.82 Kd=1.5uM // 2y8l.pdf (ADP) +2y8q 2.80 2011 5.82 Kd=1.5uM // 2y8l.pdf (ADP) +2ym4 2.35 2012 5.82 IC50=1.5uM // 2ym3.pdf (4YM) +3b7i 1.75 2007 5.82 Ki=1.5uM // 3b3c.pdf (PLU) +3bet 1.85 2008 5.82 IC50=1.5uM // 3bet.pdf (CTF) +3doy 2.40 2009 5.82 IC50=1.52uM // 3doy.pdf (2BE) +3dp2 2.40 2009 5.82 IC50=1.50uM // 3doy.pdf (4BE) +3dp3 2.30 2009 5.82 IC50=1.52uM // 3doy.pdf (4BB) +3e1r 2.00 2008 5.82 Kd=1.5uM // 3e1r.pdf (13-mer) +3fzs 1.75 2009 5.82 IC50=1.5uM // 3fzp.pdf (B96) +3gss 1.90 1997 5.82 Ki=1.5uM // 3gss.pdf (2-mer) +3h6z 2.80 2009 5.82 Kd=1.5uM // 3h6z.pdf (6-mer) +3ind 2.25 2010 5.82 IC50=1.53uM // 3ind.pdf (593) +3iue 1.73 2009 5.82 Kd=1.5uM // 3imc.pdf (FG3) +3nzw 2.50 2011 5.82 IC50=1.5uM // 3nzj.pdf (5-mer) +3owk 1.80 2010 5.82 IC50=1.5uM // 3owj.pdf (18E) +3qqa 2.20 2011 5.82 Kd=1.5uM // 3qps.pdf (TCH) +3qqs 1.97 2012 5.82 Ki=1.5uM // 3qqs.pdf (17C) +3wz8 1.45 2015 5.82 Ki=1.5uM // 3wz6.pdf (IXV) +4a9n 1.85 2012 5.82 IC50=1.5uM // 4a9m.pdf (A9N) +4dld 2.00 2012 5.82 Ki=1.5uM // 4dld.pdf (TZG) +4e9u 2.10 2012 5.82 Ki=1.5uM // 4e9u.pdf (RWY) +4imq 1.50 2013 5.82 Ki=1.5uM // 4imq.pdf (4-mer) +4k9g 1.55 2014 5.82 IC50=1.5uM // 4k9g.pdf (1Q1) +4lj8 2.10 2014 5.82 Kd=1.5uM // 4lj5.pdf (ADP) +4mcb 1.94 2013 5.82 IC50=1.5uM // 4mcb.pdf (21W) +4p5d 2.11 2014 5.82 Ki=1.5uM // 4p5d.pdf (N6P) +4pnt 1.60 2014 5.82 IC50=1.5uM // 4pml.pdf (IQD) +4r4o 1.33 2014 5.82 Kd=1.5uM // 4r4o.pdf (3HW) +4rn2 2.39 2015 5.82 IC50=1500nM // 4rn0.pdf (L7G) +4rqk 1.55 2014 5.82 Kd=1.5uM // 4rqk.pdf (R1S) +4u0u 2.98 2014 5.82 Kd=1.52uM // 4u04.pdf (ADP) +4xs2 2.73 2015 5.82 IC50=1.52uM // 4xs2.pdf (42P) +4yax 2.25 2015 5.82 IC50=1.5uM // 4yab.pdf (4AE) +4ycv 3.41 2015 5.82 Kd=1.5uM // 4ycv.pdf (KRS) +4z84 1.55 2015 5.82 Ki=1500nM // 4z83.pdf (NVX) +4zec 2.15 2015 5.82 Kd=1.5uM // 4ra1.pdf (C84) +5a3w 2.00 2015 5.82 IC50=1.5uM // 4uf0.pdf (PD2) +5d2r 1.90 2016 5.82 Ki=1.5uM // 5d2r.pdf (56W) +5eeq 1.60 2016 5.82 Kd=1.5uM // 5d0j.pdf (12-mer) +5etk 1.09 2016 5.82 Kd=1.5uM // 5etk.pdf (5RU) +5gg4 3.11 2017 5.82 Kd=1.5uM // 5gg4.pdf (13-mer) +5il1 1.71 2016 5.82 Kd=1.5uM // 5il0.pdf (SAM) +5im3 2.30 2016 5.82 Kd~1.5uM // 5im3.pdf (DTP) +5jlz 1.99 2016 5.82 IC50=1.5uM // 5jlz.pdf (15-mer) +5t1m 2.53 2016 5.82 Kd=1.5uM // 5t1m.pdf (12-mer) +5tb6 1.79 2016 5.82 Kd=1.53uM // 5luu.pdf (77X) +5tbj 2.32 2017 5.82 IC50=1.5uM // 5lv2.pdf (LHD) +5tg1 1.40 2017 5.82 IC50=1.5uM // 5tg1.pdf (V56) +5w5j 2.85 2017 5.82 IC50=1.5uM // 5w5j.pdf (9WS) +5yof 1.51 2018 5.82 IC50=1.5uM // 5yod.pdf (7HS) +6ahs 1.75 2019 5.82 IC50=1.5uM // 6ahs.pdf (9YO) +6bs3 2.30 2019 5.82 Kd=1.5uM // 6bs3.pdf (ADP) +6c7b 2.13 2018 5.82 IC50=1.5uM // 6apz.pdf (ENY) +6ced 1.70 2018 5.82 Kd=1.5uM // 6ce6.pdf (EYA) +6cms 2.68 2018 5.82 Kd=1.5uM // 6cmr.pdf (5OD) +6ftp 1.80 2018 5.82 Kd=1.5uM // 5om2.pdf (DM2) +6i14 1.73 2019 5.82 Kd=1.5uM // 6i0z.pdf (GZN) +6n0m 3.30 2019 5.82 Kd=1.5uM // 6n0m.pdf (K94) +6oah 2.20 2019 5.82 IC50=1.5uM // 6n7y.pdf (M2V) +6rml 2.81 2019 5.82 Kd=1.5uM // 6rml.pdf (15-mer) +6szj 2.53 2019 5.82 IC50=1.5uM // 6sze.pdf (M5W) +3buw 1.45 2008 5.83 Kd=1.49uM // 3bum.pdf (13-mer) +4do5 1.51 2012 5.83 Ki=1.48uM // 4do4.pdf (DGJ) +4edy 1.72 2012 5.83 IC50=1480nM // 4ec0.pdf (9PQ) +5ku9 2.20 2017 5.83 IC50=1.49uM // 5ku9.pdf (6XJ) +5wbq 2.40 2017 5.83 IC50=1.47uM // 5wbm.pdf (A3J) +5x5g 2.00 2017 5.83 Ki=1.49uM // 5x5g.pdf (OP0) +6hb5 1.88 2019 5.83 Ki=1484nM // 6hb5.pdf (YSC) +3sm1 1.50 2011 5.84 Ki=1442nM // 3slz.pdf (6-mer) +4bzn 1.90 2013 5.84 IC50=1.441uM // 4bzn.pdf (UGX) +4km2 1.40 2013 5.84 Kd=1.43uM // 4klx.pdf (TOP) +4oex 2.14 2015 5.84 Kd=1.45uM // 4oew.pdf (5EO) +5dw2 1.12 2016 5.84 Kd=1.44uM // 5dw1.pdf (5GD) +5kk8 2.11 2017 5.84 Kd=1.45uM // 5kk8.pdf (ADP) +5tdb 1.10 2017 5.84 Kd=1.45uM // 5tda.pdf (4-mer) +6bm5 1.50 2018 5.84 Kd=1.43uM // 6bdy.pdf (SAM) +6g8n 3.00 2018 5.84 IC50=1.430uM // 6g7f.pdf (EQB) +6i1r 2.80 2019 5.84 IC50=1.45uM // 6i1r.pdf (C5P) +6k4r 3.11 2019 5.84 Kd=1.45uM // 6k4k.pdf (AMP) +6mo8 1.80 2019 5.84 IC50=1430nM // 6mo7.pdf (JWD) +6s1s 1.78 2019 5.84 Ki=1.45uM // 6s1s.pdf (KRT) +1abt NMR 1994 5.85 Kd=1.4uM // 1abt.pdf (12-mer) +1bdl 2.80 1998 5.85 Ki=1.41uM // 1bdl.pdf (IM1) +1juf 2.00 2002 5.85 IC50=1400nM // 1juf.pdf (9-mer) +1k4g 1.70 2002 5.85 Ki=1.4uM // 1k4g.pdf (AIQ) +1ny0 1.75 2003 5.85 Ki=1.4uM // 1ny0.pdf (NBF) +1o2u 1.41 2003 5.85 Ki=1.4uM // 1o2u.pdf (847) +1o2v 1.50 2003 5.85 Ki=1.4uM // 1o2v.pdf (847) +1o2w 1.38 2003 5.85 Ki=1.4uM // 1o2w.pdf (847) +1o2x 1.46 2003 5.85 Ki=1.4uM // 1o2x.pdf (847) +1o2y 1.45 2003 5.85 Ki=1.4uM // 1o2y.pdf (847) +1ogz 2.30 2003 5.85 Kd=1.4uM // 1ogz.pdf (EQU) +1q54 1.93 2003 5.85 Ki=1.4uM // 1q54.pdf (BHI) +1q63 1.85 2004 5.85 Ki=1.4uM // 1q63.pdf (AIQ) +1qbn 1.80 2000 5.85 Ki=1400nM // 1qbn.pdf (688) +1tqf 1.80 2004 5.85 IC50=1.4uM // 1tqf.pdf (32P) +1u1w 1.35 2004 5.85 Kd=1.4uM // 1u1w.pdf (3HA) +1utz 2.50 2004 5.85 IC50=1.4uM // 1utz.pdf (PF3) +1yw7 1.85 2006 5.85 IC50=1.4uM // 1yw7.pdf (A41) +2bro 2.20 2005 5.85 IC50=1.4uM // 2bro.pdf (DF2) +2e5y 1.92 2007 5.85 Kd=1.4uM // 2e5y.pdf (ATP) +2g19 1.70 2006 5.85 IC50=1.4uM // 2g19.pdf (4HG) +2liq NMR 2012 5.85 Kd=1.4uM // 2liq.pdf (3-mer) +2lnw NMR 2012 5.85 Kd=1.40uM // 2lnw.pdf (9-mer) +2oc7 2.70 2007 5.85 Ki=1.4uM // 2obo.pdf (HU4) +2pu1 1.80 2007 5.85 Ki=1.4uM // 2pty.pdf (FSG) +2r3t 1.80 2008 5.85 Ki=1.4uM // 2r38.pdf (G4G) +2vmf 2.10 2008 5.85 Kd=1400nM // 2vjx.pdf (MVL) +2z94 1.78 2007 5.85 Ki=1.4uM // 2z94.pdf (TLD) +3ax5 2.20 2011 5.85 Kd=1.4uM // 3awr.pdf (11-mer) +3d28 2.30 2009 5.85 IC50=1.4uM // 3d28.pdf (B34) +3dp0 2.50 2009 5.85 IC50=1.42uM // 3doy.pdf (2BC) +3duy 1.97 2009 5.85 IC50=1.4uM // 3duy.pdf (AFJ) +3e5u 1.83 2008 5.85 Kd=1.4uM // 3e5u.pdf (3C4) +3ehy 1.90 2009 5.85 Ki=1.4uM // 3ehx.pdf (TBL) +3fxb 2.90 2009 5.85 Kd=1.4uM // 3fxb.pdf (4CS) +3r9n 1.75 2012 5.85 IC50=1.4uM // 3qqk.pdf (Z68) +4b6r 2.00 2012 5.85 Ki=1420nM // 4b6o.pdf (3DQ) +4bis 2.49 2014 5.85 IC50=1.4uM // 4bis.pdf (8HQ) +4des 1.75 2012 5.85 Kd=1.40uM // 4der.pdf (57D) +4ehm 2.20 2012 5.85 IC50=1.4uM // 4ehm.pdf (PJA) +4gsc 2.81 2013 5.85 IC50=1.4uM // 2ypu.pdf (MGW) +4j59 1.92 2014 5.85 IC50=1.4uM // 4j58.pdf (671) +4jv8 1.45 2013 5.85 Kd=1.42uM // 4jv6.pdf (1M1) +4msu 2.50 2014 5.85 IC50=1.42uM // 4msu.pdf (2EU) +4nak 1.80 2014 5.85 IC50=1.4uM // 4nak.pdf (PBQ) +4pnm 2.19 2014 5.85 IC50=1.4uM // 4pml.pdf (NU1) +4qdk 1.70 2014 5.85 Kd=1.4uM // 4qdk.pdf (SAH) +4qr3 1.37 2015 5.85 IC50=1.40uM // 4qr3.pdf (BNJ) +4qw6 2.90 2015 5.85 IC50=1.397uM // 4qux.pdf (3BV) +4rww 1.60 2014 5.85 Kd=1.4uM // 4rww.pdf (2BA) +4w50 2.42 2014 5.85 Kd=1400nM // 4w4z.pdf (12-mer) +4z2l 2.30 2015 5.85 IC50=1.41uM // 4z2g.pdf (M6F) +5a2j 1.65 2015 5.85 Kd=1.4uM // 5a2i.pdf (6-mer) +5c0m 1.60 2015 5.85 Kd=1.4uM // 5c0m.pdf (10-mer) +5d4a 1.70 2016 5.85 Ki>1.4uM // 5d45.pdf (57Q) +5egu 2.21 2016 5.85 Kd=1.4uM // 5egu.pdf (5NQ) +5eng 1.30 2016 5.85 Kd=1.4uM // 5eic.pdf (5QN) +5hj9 1.28 2016 5.85 Ki=1.4uM // 5hj9.pdf (X7A) +5j4v 2.94 2016 5.85 IC50=1.4uM // 5j47.pdf (6JH) +5j9k 2.55 2017 5.85 IC50=1.4uM // 5j9k.pdf (15-mer) +5jf8 1.80 2016 5.85 Ki=1428nM // 5jez.pdf (PN3) +5knr 2.86 2017 5.85 Ki=1.4uM // 5knr.pdf (3L5) +5kv9 2.00 2017 5.85 IC50=1.4uM // 5kv8.pdf (I57) +5lso 2.22 2016 5.85 Kd=1.4uM // 5lso.pdf (6-mer) +5mme 1.35 2017 5.85 Kd=1.4uM // 5eic.pdf (8Q6) +5mql 3.25 2017 5.85 Kd=1.4uM // 5mqj.pdf (G65) +5ndf 2.30 2017 5.85 Ki=1.4uM // 5ndf.pdf (LU2) +5oq8 2.00 2017 5.85 Ki=1.41uM // 5oop.pdf (A0Q) +5q0z 2.26 2017 5.85 IC50=1.42uM // 5q0i.pdf (9M1) +5wf3 2.25 2018 5.85 Ki=1.4uM // 5w44.pdf (KU2) +5y48 1.70 2017 5.85 Kd=1.4uM // 5y48.pdf (URA) +6bfe 1.51 2017 5.85 IC50=1.40uM // 6bfd.pdf (DJV) +6bqa 1.03 2018 5.85 IC50=1.4uM // 6bik.pdf (67C) +6d18 1.35 2019 5.85 Ki=1.4uM // 6d15.pdf (GTV) +6few 1.44 2018 5.85 IC50=1.41uM // 6fer.pdf (D6W) +6fil 1.73 2018 5.85 IC50=1.41uM // 6fer.pdf (D6W) +6h8c NMR 2019 5.85 Kd=1.4uM // 6h8c.pdf (19-mer) +6i5j 2.80 2019 5.85 Kd=1.4uM // 6i4x.pdf (11-mer) +6i5n 1.98 2019 5.85 Kd=1.4uM // 6i4x.pdf (11-mer) +6npf 2.57 2019 5.85 Ki=1.4uM // 6d3q.pdf (KVM) +6pvv 1.65 2019 5.85 Ki=1.4uM // 6pvu.pdf (5FA) +1kl3 1.70 2002 5.86 Kd=1.37uM // 1kl3.pdf (9-mer) +2v6n 1.98 2008 5.86 Ki=1.38uM // 2v6n.pdf (XP1) +3lpu 1.95 2010 5.86 IC50=1.37uM // 3lpu.pdf (976) +3r6t 1.20 2012 5.86 IC50=1.368uM // 3r6t.pdf (LU1) +3vf3 1.48 2012 5.86 IC50=1.37uM // 3veu.pdf (0GS) +4ajw 2.80 2012 5.86 IC50=1395nM // 4ajw.pdf (VWN) +4azc 2.09 2013 5.86 Kd=1.38uM // 4az5.pdf (NGW) +4jn4 2.30 2013 5.86 Kd=1.38uM // 4jn4.pdf (ATP) +4jne 1.96 2013 5.86 Kd=1.38uM // 4jn4.pdf (ATP) +4mga 1.80 2014 5.86 Kd=1.37uM // 4mg5.pdf (27L) +4xya 2.05 2015 5.86 Kd=1370nM // 4xy8.pdf (43S) +5akj 2.03 2015 5.86 IC50<1.37uM // 5ai0.pdf (6N4) +5tqs 1.88 2017 5.86 Kd=1.39uM // 5tq1.pdf (11-mer) +5wmt 2.75 2018 5.86 Kd=1.38uM // 5vyy.pdf (9QY) +6qfh 1.65 2019 5.86 IC50=1.38uM // 6qfe.pdf (J08) +2cm8 2.10 2006 5.87 IC50=1.35uM // 2cm8.pdf (F16) +2uzv 2.50 2007 5.87 IC50=1.36uM // 2uzv.pdf (SS5) +3tcg 2.00 2011 5.87 Kd=1.36uM // 3tcf.pdf (3-mer) +4mwc 2.65 2014 5.87 IC50=1360nM // 4mvw.pdf (2EM) +4xkc 2.00 2015 5.87 Kd=1.36uM // 4xkb.pdf (MD9) +5eh5 1.21 2016 5.87 Kd=1.35uM // 5eh5.pdf (XCZ) +5lif 1.31 2016 5.87 Kd=1.34uM // 5lif.pdf (6XO) +5lo5 1.44 2017 5.87 Kd=1.34uM // 5lo5.pdf (70M) +5za7 1.70 2018 5.87 Ki=1356nM // 5za7.pdf (HMX) +6gj8 1.65 2019 5.87 Kd=1.36uM // 6gj5.pdf (F0K) +1u6q 2.02 2004 5.88 Ki=1.31uM // 1u6q.pdf (745) +3bim 2.60 2008 5.88 Kd=1.32uM // 3bim.pdf (19-mer) +3kjq 1.80 2010 5.88 Ki=1.32uM // 3kjf.pdf (B94) +3zlk 1.95 2013 5.88 IC50=1.32uM // 4arw.pdf (Y46) +4cfl 1.32 2014 5.88 Kd=1.33uM // 4cfk.pdf (8DQ) +4pgc 2.30 2015 5.88 Kd=1311nM // 4pg9.pdf (9-mer) +4zei 2.30 2015 5.88 Kd=1.33uM // 4ra1.pdf (LAO) +5am0 1.88 2015 5.88 IC50=1.32uM // 5ai0.pdf (LWS) +5cyi 2.00 2015 5.88 Kd=1.31uM // 5cyi.pdf (55S) +5h09 1.95 2017 5.88 IC50=1323nM // 5h09.pdf (OOO) +5ut0 2.10 2017 5.88 Kd=1323nM // 5usy.pdf (35R) +6fmc .90 2018 5.88 Kd=1.32uM // 6fmc.pdf (DUE) +6fmf 2.81 2018 5.88 Kd=1.32uM // 6fmc.pdf (DUE) +6iyv 1.50 2019 5.88 Kd=1.32uM // 6iyv.pdf (2RG) +6rw1 1.70 2019 5.88 Ki=1305nM // 6rvf.pdf (KL5) +1b3l 2.00 1998 5.89 Kd=1300nM // 1b3l.pdf (3-mer) +1dzj 2.00 2000 5.89 IC50=1.3uM // 1dzj.pdf (SES) +1e1x 1.85 2001 5.89 Ki=1.3uM // 1e1x.pdf (NW1) +1ett 2.50 1994 5.89 Ki=1.3uM // 1ett.pdf (4QQ) +1fpi 2.30 1996 5.89 IC50=1.3uM // 1fpi.pdf (AMP) +1y8o 2.48 2005 5.89 Kd=1.30uM // 1y8o.pdf (ADP) +1ydk 1.95 2005 5.89 Kd=1.3uM // 1ydk.pdf (GTX) +2brm 2.20 2005 5.89 Ki=1.3uM // 2brm.pdf (DFZ) +2e9d 2.50 2007 5.89 IC50=1.3uM // 2e8t.pdf (B76) +2eg7 2.00 2007 5.89 Ki=1.3uM // 2eg7.pdf (OTD) +2j9a 1.73 2006 5.89 IC50=1.3uM // 2j9a.pdf (5-mer) +2jbl 2.40 2007 5.89 IC50=1.3uM // 2jbl.pdf (SMA) +2mpm NMR 2014 5.89 Kd=1.3uM // 2mpm.pdf (16-mer) +2ooh 1.85 2007 5.89 IC50=1.3uM // 2ooh.pdf (OX3) +2oqs NMR 2007 5.89 Kd=1.3uM // 2oqs.pdf (6-mer) +2ph9 2.88 2007 5.89 Kd=1.3uM // 2pgz.pdf (GNT) +2qlb 2.25 2007 5.89 Ki=1.3uM // 2ql5.pdf (5-mer) +2qm7 1.85 2007 5.89 Kd=1.3uM // 2qm7.pdf (GDP) +2tmn 1.60 1989 5.89 Ki=1.3uM // 2tmn.pdf (0FA) +2viq 2.00 2008 5.89 IC50=1.3uM // 2vin.pdf (D55) +2xas 3.20 2010 5.89 Ki=1.3uM // 2xaf.pdf (M80) +2y3p 2.62 2010 5.89 Kd=1.3uM // 2wl2.pdf (SM8) +2y8i 3.13 2011 5.89 Kd=1.3uM // 2y8i.pdf (ADP) +3bg8 1.60 2008 5.89 IC50=1.3uM // 3bg8.pdf (INH) +3bu6 1.95 2008 5.89 Kd=1.3uM // 3bu3.pdf (15-mer) +3e0q 1.90 2009 5.89 IC50=1.3uM // 3e0q.pdf (JFD) +3eeb 2.10 2008 5.89 Kd=1.3uM // 3eeb.pdf (IHP) +3f9n 1.90 2009 5.89 IC50=1.3uM // 3f9n.pdf (38M) +3fci 1.27 2009 5.89 IC50=1.3uM // 3fcf.pdf (3FI) +3ghe 2.40 2009 5.89 Kd=1.3uM // 3ghb.pdf (15-mer) +3h1x 1.40 2009 5.89 Kd=1.3uM // 3h1x.pdf (IMN) +3m54 1.60 2010 5.89 Kd=1.3uM // 3m53.pdf (11-mer) +3qgw 2.10 2011 5.89 Ki=1.3uM // 3qgw.pdf (L7A) +3u9c 3.20 2012 5.89 Ki=1.3uM // 3u87.pdf (04G) +3uev 1.90 2011 5.89 Kd=1.29uM // 3ueu.pdf (MYR) +3wgw 2.80 2014 5.89 IC50=1.3uM // 3wgw.pdf (T2B) +3wzu 3.01 2015 5.89 IC50=1.3uM // 3wzu.pdf (1FM) +4a23 2.40 2011 5.89 IC50=1.3uM // 4a23.pdf (C56) +4arb 2.25 2012 5.89 Kd=1.3uM // 4ara.pdf (C57) +4b71 2.50 2012 5.89 IC50=1.3uM // 4b6e.pdf (DJL) +4de0 1.12 2012 5.89 Ki=1.3uM // 4dds.pdf (0JB) +4e28 2.30 2012 5.89 Ki=1.3uM // 4e28.pdf (0MZ) +4gpl 3.00 2013 5.89 Ki=1.3uM // 4gpl.pdf (7-mer) +4hva 2.07 2013 5.89 Kd=1.3uM // 4hva.pdf (4HV) +4iu0 1.77 2013 5.89 Ki=1.3uM // 4iu0.pdf (ABH) +4p6e 1.80 2014 5.89 IC50=1290nM // 4p6e.pdf (2FC) +4q3q 2.00 2014 5.89 Kd=1.3uM // 4q3q.pdf (ABH) +4qmu 1.55 2015 5.89 IC50=1.3uM // 4qml.pdf (SKE) +4tkn 3.00 2014 5.89 Kd=1.3uM // 4tkn.pdf (19-mer) +4uat 1.30 2014 5.89 Ki~1.3uM // 4uat.pdf (XBP) +4uau 1.45 2014 5.89 Ki~1.3uM // 4uau.pdf (XBP) +4wk1 1.98 2014 5.89 Kd=1.3uM // 4wk1.pdf (2BA) +4x3s 1.60 2015 5.89 Kd=1.3uM // 4x3k.pdf (10-mer) +4xyn 2.55 2015 5.89 Kd=1.3uM // 4xyn.pdf (15-mer) +5a4t 2.15 2016 5.89 IC50=1.3uM // 5a3x.pdf (AJG) +5d3s 1.75 2016 5.89 Kd=1.3uM // 5d24.pdf (579) +5fsy 1.70 2016 5.89 Kd=1.3uM // 5fsx.pdf (AR6) +5fyq 3.00 2016 5.89 Kd=1.3uM // 5fyq.pdf (13-mer) +5l4f 1.48 2016 5.89 Kd=1.3uM // 5jid.pdf (6J1) +5ngt 1.54 2017 5.89 IC50=1.3uM // 5ngr.pdf (8WZ) +5nps 1.68 2018 5.89 Ki=1.3uM // 5npr.pdf (9-mer) +5oxg 2.13 2017 5.89 IC50=1.3uM // 5oxg.pdf (B4B) +5t5g 2.10 2016 5.89 Kd=1.3uM // 5t5g.pdf (75P) +5t8p 2.32 2017 5.89 Ki=1.28uM // 5t8f.pdf (774) +5u5h 1.80 2017 5.89 IC50=1.3uM // 5u5h.pdf (7VV) +5u62 1.90 2017 5.89 IC50=1.3uM // 5u5h.pdf (7WD) +5vb9 1.70 2018 5.89 Kd=1.3uM // 5vb9.pdf (15-mer) +5wa4 2.65 2017 5.89 Kd=1.3uM // 5w99.pdf (16-mer) +5yic 1.90 2018 5.89 Ki=1.3uM // 5yia.pdf (8VO) +5yvx 1.59 2018 5.89 Kd=1.29uM // 5yvx.pdf (9-mer) +5z68 3.00 2018 5.89 Kd=1.3uM // 5z68.pdf (ATP) +6dpx 1.90 2018 5.89 Ki=1.3uM // 6dpt.pdf (H7G) +6eq2 1.80 2018 5.89 Kd=1.3uM // 6eq2.pdf (BU8) +6g3y 2.51 2018 5.89 IC50=1.3uM // 6g3y.pdf (ELB) +6hx8 2.40 2019 5.89 IC50=1.3uM // 6hx8.pdf (GXN) +6mnf 2.76 2018 5.89 Kd=1.3uM // 1zls.pdf (7-mer) +6peu 1.95 2019 5.89 Ki=1.3uM // 6peu.pdf (12-mer) +6q5b 2.22 2019 5.89 IC50=1.3uM // 6q5b.pdf (NXL) +6q9u 2.40 2019 5.89 IC50=1300nM // 6q96.pdf (HRE) +1v2n 1.80 2004 5.90 Ki=1.25uM // 1v2n.pdf (BBA) +2ew5 2.20 2006 5.90 IC50=1.25uM // 2ew5.pdf (Y12) +2weq 2.20 2009 5.90 Kd=1.27uM // 2wep.pdf (GDM) +3old 2.00 2011 5.90 Ki=1254.9nM // 3old.pdf (6-mer) +3wti 2.68 2015 5.90 Kd=1.27uM // 3wth.pdf (CT4) +4azp 2.10 2013 5.90 IC50=1.26uM // 4azm.pdf (A9M) +4bw1 1.40 2013 5.90 IC50=1.26uM // 4bw1.pdf (S5B) +4kne 2.00 2013 5.90 Kd=1.26uM // 4klx.pdf (1CY) +4lkt 2.57 2014 5.90 Ki=1.26uM // 4lkt.pdf (EIC) +4qxj 2.80 2015 5.90 IC50=1.265uM // 4qux.pdf (04C) +5a5r 2.01 2015 5.90 IC50=1.26uM // 5a5n.pdf (NP8) +5a5s 1.36 2015 5.90 IC50=1.26uM // 5a5n.pdf (NP8) +5c1y 1.97 2016 5.90 IC50=1.246uM // 5c1u.pdf (GHY) +5fhn 1.60 2016 5.90 Ki=1.27uM // 5fhm.pdf (5XO) +5hlm 2.50 2017 5.90 Kd=1.27uM // 5hlm.pdf (B9F) +5jha 2.51 2017 5.90 Ki=1264nM // 5jha.pdf (6K7) +5lvl 1.40 2016 5.90 Kd=1.25uM // 5lvl.pdf (537) +5ugm 2.10 2018 5.90 Kd=1.26uM // 5ugm.pdf (8A7) +6a80 1.56 2019 5.90 Kd=1.26uM // 6a80.pdf (CYS) +6f7c 2.00 2018 5.90 Kd=1.26uM // 6f7c.pdf (CVT) +6hu2 1.99 2018 5.90 IC50=1260nM // 6hqy.pdf (T34) +6md0 1.95 2019 5.90 Kd=1.27uM // 5ugm.pdf (OLA) +1ugx 1.60 2003 5.91 Kd=1.24uM // 1ugx.pdf (GAL-MGC) +2c0o 2.85 2006 5.91 IC50=1.22uM // 2c0o.pdf (L2G) +2g01 3.50 2006 5.91 IC50=1.22uM // 2g01.pdf (73Q) +2pv2 1.30 2007 5.91 Kd=1.23uM // 2pv2.pdf (12-mer) +3ebp 2.00 2009 5.91 Ki=1.24uM // 3ebo.pdf (CPB) +3jzk 2.10 2009 5.91 IC50=1.23uM // 3jzk.pdf (YIN) +4csd 1.35 2014 5.91 Kd=1.23uM // 4csd.pdf (MFU) +4mwe 2.45 2014 5.91 IC50=1231nM // 4mvw.pdf (2EN) +4rxh 1.76 2015 5.91 Kd=1.23uM // 4rxh.pdf (8-mer) +5cp5 1.79 2016 5.91 Kd=1.234uM // 5coi.pdf (EB0) +5e8z 1.51 2016 5.91 IC50=1.243uM // 5e8z.pdf (5L4) +5ets 1.95 2016 5.91 Kd=1.24uM // 5etk.pdf (5RX) +5wzw 1.95 2018 5.91 IC50=1.23uM // 5wzo.pdf (U8D) +6bt6 1.05 2018 5.91 Ki=1.23uM // 6bt6.pdf (3GK) +6ey9 2.00 2018 5.91 Kd=1.24uM // 6ei5.pdf (C4N) +1a4h 2.50 1998 5.92 Kd=1.2uM // 1a4h.pdf (GDM) +1a4w 1.80 1998 5.92 Ki=1.2uM // 1a4w.pdf (QWE) +1aj6 2.30 1998 5.92 Kd=1.2uM // 1aj6.pdf (NOV) +1jao 2.40 1996 5.92 Ki=1.2uM // 1jao.pdf (0D3) +1kyv 2.40 2002 5.92 Kd=1.2uM // 1kyv.pdf (RBF) +1lvk 1.90 1998 5.92 Kd=1.2uM // 1lvk.pdf (MNT-BEF) +1ndv 2.30 2003 5.92 Ki=1200nM // 1ndv.pdf (FR0) +1o0h 1.20 2003 5.92 Ki=1.2uM // 1o0h.pdf (ADP) +1oay 2.66 2004 5.92 Kd=1.2uM // 1oay.pdf (FUR) +1ok7 1.65 2004 5.92 Kd=1.2uM // 1ok7.pdf (16-mer) +1pph 1.90 1994 5.92 Ki=1.2uM // 1pph.pdf (0ZG) +1qf2 2.06 1999 5.92 Ki=1200nM // 1qf2.pdf (TI3) +1qka 1.80 1999 5.92 Kd=1200nM // 1qka.pdf (3-mer) +1qwe NMR 1996 5.92 Kd=1.2uM // 1qwe.pdf (12-mer) +1ule 2.15 2004 5.92 Kd=1.2uM // 1ule.pdf (3-mer) +1vgc 1.90 1997 5.92 Ki=1.20uM // 1vgc.pdf (V36) +1yds 2.20 1997 5.92 Ki=1.2uM // 1yds.pdf (IQS) +1yet 1.90 1998 5.92 Kd=1.2uM // 1yet.pdf (GDM) +1yms 1.60 2005 5.92 Ki=1.2uM // 1yms.pdf (NBF) +2ans 2.50 1999 5.92 Kd=1.2uM // 2ans.pdf (2AN) +2g83 2.80 2006 5.92 Kd=1.2uM // 2g83.pdf (GDP) +2g9v 2.15 2007 5.92 IC50=1.21uM // 2g9q.pdf (IFM) +2iwu 2.80 2006 5.92 Kd=1.2uM // 2cgf.pdf (NP5) +2pmk 1.60 2008 5.92 Kd=1.2uM // 2pmk.pdf (128) +2q96 1.60 2008 5.92 IC50=1.2uM // 2q92.pdf (A18) +2xn3 2.09 2011 5.92 Kd=1198nM // 2xn3.pdf (ID8) +2zyn 1.70 2009 5.92 Kd=1.2uM // 2zym.pdf (BCD) +3hyf 1.70 2009 5.92 IC50=1.2uM // 3hyf.pdf (ON1) +3jq7 1.80 2009 5.92 Ki=1.2uM // 3bmc.pdf (DX2) +3kgu 1.85 2010 5.92 Kd=1.2uM // 3kgt.pdf (GEN) +3n5u 3.20 2010 5.92 Kd=1.2uM // 3n5u.pdf (13-mer) +3neo 2.00 2010 5.92 Kd=1.2uM // 3nee.pdf (G24) +3qo9 2.60 2011 5.92 IC50=1.2uM // 3qo9.pdf (QO9) +3r0h 2.60 2011 5.92 Kd=1.2uM // 3r0h.pdf (9-mer) +3r4m 1.70 2011 5.92 Ki=1.2uM // 3r4m.pdf (WOE) +3tkz 1.80 2011 5.92 Kd=1.2uM // 3tkz.pdf (10-mer) +3vqh 1.95 2012 5.92 IC50=1.2uM // 3vqh.pdf (IQB) +3zki 2.40 2013 5.92 IC50=1.2uM // 3zkg.pdf (WZV) +3zv7 2.26 2012 5.92 Ki=1.2uM // 3zv7.pdf (NHG) +3zvt 3.10 2012 5.92 Ki=1.2uM // 2y4a.pdf (B07) +4dgm 1.65 2012 5.92 IC50=1.2uM // 4dgm.pdf (AGI) +4dlj 2.60 2013 5.92 Kd=1.20uM // 4dli.pdf (6RG) +4gja 2.60 2013 5.92 IC50=1.2uM // 4gj8.pdf (0M3) +4h1j 2.00 2012 5.92 IC50=1200nM // 4h1j.pdf (0YH) +4hz5 2.70 2013 5.92 Ki=1.2uM // 4gee.pdf (19Y) +4kyh 2.50 2013 5.92 Ki=1.2uM // 4kyh.pdf (ZST) +4l3p 2.68 2013 5.92 IC50=1.2uM // 4l3p.pdf (1UH) +4lkk 2.49 2013 5.92 Kd=1.20uM // 4kol.pdf (2-mer) +4mdq 2.12 2013 5.92 Ki=1.2uM // 4mdn.pdf (28W) +4ot6 2.05 2014 5.92 IC50=1200nM // 4ot5.pdf (2V1) +4p0v 2.40 2014 5.92 IC50=1.2uM // 4p0v.pdf (1WO) +4p0x 2.50 2014 5.92 IC50=1.2uM // 4p0v.pdf (1WO) +4pz8 3.10 2014 5.92 Kd=1.19uM // 4pz6.pdf (18-mer) +4qye 2.05 2014 5.92 IC50=1.2uM // 4qye.pdf (3DL) +4rdn 2.10 2014 5.92 Kd=1.2uM // 4rdn.pdf (6MD) +4rme 2.30 2015 5.92 Kd=1.21uM // 4rfw.pdf (13-mer) +4u0f 2.22 2014 5.92 Kd=1.2uM // 4u0a.pdf (3A8) +4uvu 1.95 2015 5.92 IC50=1200nM // 4uvl.pdf (U1T) +4ux6 3.00 2014 5.92 IC50=1.2uM // 4ux6.pdf (YWO) +4y5d 1.20 2015 5.92 Kd=1.2uM // 4y59.pdf (MT6) +4ztl 2.39 2015 5.92 IC50=1.2uM // 4ztl.pdf (4S1) +5afx 2.39 2015 5.92 IC50=1.2uM // 5ael.pdf (PVZ) +5ax3 2.98 2016 5.92 IC50=1.2uM // 5ax3.pdf (5ID) +5cuq 1.70 2016 5.92 IC50=1.2uM // 5cuq.pdf (NSC) +5dxg 1.86 2016 5.92 IC50=1200nM // 5dx3.pdf (13-mer) +5eq0 1.18 2015 5.92 Kd=1.2uM // 5epk.pdf (6-mer) +5fb1 2.10 2016 5.92 Kd=1.2uM // 5fb0.pdf (15-mer) +5fh6 2.30 2016 5.92 Kd=1.2uM // 5fh6.pdf (5XM) +5h63 1.92 2017 5.92 Kd=1.2uM // 5h60.pdf (UD1) +5i12 1.59 2016 5.92 IC50=1200nM // 5i0l.pdf (H27) +5ivc 1.57 2016 5.92 Kd=1.2uM // 5isl.pdf (6E7) +5izm 3.40 2016 5.92 Kd=1.2uM // 5izk.pdf (GNP) +5lsx 2.90 2016 5.92 IC50=1.2uM // 5lss.pdf (76O) +5lto 3.46 2017 5.92 Kd=1.2uM // 5lto.pdf (GLN) +5owh 2.30 2018 5.92 Ki=1.2uM // 5owh.pdf (B0K) +5owl 2.23 2018 5.92 Ki=1.2uM // 5owh.pdf (B0K) +5svz 2.00 2016 5.92 Kd=1.2uM // 5svz.pdf (15-mer) +5trj 2.57 2016 5.92 IC50=1.2uM // 5trh.pdf (7HO) +5u2j 1.60 2017 5.92 Kd=1.2uM // 5u2j.pdf (16-mer) +5vqr 2.55 2017 5.92 IC50=1.2uM // 5vqq.pdf (9KG) +5zfi 1.80 2018 5.92 IC50=1.2uM // 5zfi.pdf (9C9) +6c67 2.11 2019 5.92 IC50=1.2uM // 6c67.pdf (5ID) +6eux 2.05 2017 5.92 Kd=1.2uM // 6euv.pdf (BYB) +6gw4 2.30 2018 5.92 Kd=1.2uM // 6gvz.pdf (CHO) +6mh1 1.60 2019 5.92 Kd=1.2uM // 6mh1.pdf (JQP) +6n48 3.20 2019 5.92 Kd=1.2uM // 6n48.pdf (KBY) +6pit 2.25 2019 5.92 Ki=1.19uM // 6pit.pdf (12-mer) +6pka 2.25 2019 5.92 Kd=1.19uM // 5vz2.pdf (7-mer) +6r8w 1.40 2019 5.92 Kd=1.2uM // 6r8l.pdf (JVH) +1fv0 1.70 2002 5.93 Ki=1.18uM // 1fv0.pdf (9AR) +2hny 2.50 2006 5.93 IC50=1165nM // 2hny.pdf (NVP) +2xno 1.98 2011 5.93 IC50=1.18uM // 2xnm.pdf (ED8) +3ft4 1.90 2009 5.93 IC50=1.17uM // 3ft2.pdf (9-mer) +3pm1 2.80 2011 5.93 Kd=1.18uM // 3pm1.pdf (ET) +4i6b 1.80 2013 5.93 IC50=1.17uM // 4i5m.pdf (11G) +4op2 2.24 2014 5.93 IC50=1.176uM // 4op2.pdf (2UX) +4qwr 2.90 2015 5.93 IC50=1.184uM // 4qux.pdf (3BV) +6ej3 1.94 2018 5.93 Ki=1179nM // 6ej2.pdf (B7T) +1kv1 2.50 2002 5.94 Kd=1.16uM // 1kv1.pdf (BMU) +2c4g 2.70 2005 5.94 IC50=1.15uM // 2c4g.pdf (514) +2p99 1.80 2007 5.94 IC50=1.16uM // 2p98.pdf (YE6) +2woa 2.26 2009 5.94 IC50=1.15uM // 2wo8.pdf (576) +3lmk 2.44 2010 5.94 Ki=1.16uM // 3lmk.pdf (GLU) +3lnk 1.80 2010 5.94 IC50=1150nM // 3lnk.pdf (74A) +3nef 2.40 2010 5.94 IC50=1.14uM // 3nef.pdf (PYV) +3neg 2.80 2010 5.94 IC50=1.14uM // 3nef.pdf (PYV) +4mr3 1.68 2013 5.94 Kd=1142nM // 4mr3.pdf (1K0) +4mr4 1.66 2013 5.94 Kd=1142nM // 4mr3.pdf (1K0) +4qh7 1.83 2014 5.94 Kd=1.14uM // 4qh7.pdf (12-mer) +4ra1 1.75 2015 5.94 Kd=1.16uM // 4ra1.pdf (ALX-BNX) +5gsw 3.19 2017 5.94 IC50=1.15uM // 5gso.pdf (5GI) +5y13 1.75 2018 5.94 Ki=1.16uM // 5y0f.pdf (8K0) +6rvl 1.72 2019 5.94 Ki=1148nM // 6rvf.pdf (KKE) +2weh 2.10 2009 5.95 Kd=1125nM // 2weg.pdf (FB1) +3zmi 2.20 2013 5.95 IC50=1.117uM // 3zmh.pdf (L6C) +3zot 2.40 2013 5.95 IC50=1.117uM // 3zmh.pdf (L6C) +4rhy 2.32 2015 5.95 Ki=1.13uM // 4rht.pdf (3QG) +5a6k 2.10 2015 5.95 Ki=1130nM // 5a6k.pdf (NSG) +5ale 1.95 2015 5.95 IC50=1.132uM // 5ai0.pdf (ONR) +5bpe 2.70 2015 5.95 IC50=1.13uM // 5bpe.pdf (E22) +5ekh 1.34 2016 5.95 Kd=1.11uM // 5ekh.pdf (5RD) +5mgi 1.50 2018 5.95 Ki=1.13uM // 5ll7.pdf (6YV) +6epa 1.82 2018 5.95 Kd=1.13uM // 6epa.pdf (BNQ) +6fmn 1.36 2019 5.95 Kd=1120nM // 6fmn.pdf (E4E) +6fz4 1.85 2019 5.95 Ki=1.12uM // 6fz4.pdf (EC8) +6mbo 1.59 2019 5.95 Kd=1.13uM // 6mbo.pdf (JDG) +6mbp 1.95 2019 5.95 Kd=1.13uM // 6mbo.pdf (JDG) +6p12 1.94 2019 5.95 IC50=1.11uM // 6p10.pdf (NKY) +1b9j 1.80 1999 5.96 Kd=1100nM // 1b9j.pdf (3-mer) +1d6w 2.00 2000 5.96 Ki=1100nM // 1d6w.pdf (00R) +1nl9 2.40 2003 5.96 Ki=1.1uM // 1nl9.pdf (989) +1o36 1.70 2003 5.96 Ki=1.1uM // 1o36.pdf (607) +1p05 2.10 1990 5.96 Ki=1100nM // 1p05.pdf (5-mer) +1q8u 1.90 2003 5.96 Kd=1.1uM // 1q8u.pdf (H52) +1t7r 1.40 2004 5.96 Kd=1.1uM // 1t7r.pdf (15-mer) +2e9c 2.05 2007 5.96 IC50=1.1uM // 2e8t.pdf (B75) +2fhy 2.95 2006 5.96 Ki=1.1uM // 2fhy.pdf (A37) +2j79 1.94 2006 5.96 Kd=1.1uM // 2j79.pdf (GTL) +2joa NMR 2007 5.96 Kd=1.1uM // 2joa.pdf (7-mer) +2mow NMR 2014 5.96 Kd=1.09uM // 2mow.pdf (12-mer) +2o3p 2.24 2007 5.96 IC50=1.1uM // 2o3p.pdf (QUE) +2o7v 2.30 2007 5.96 IC50=1.1uM // 2o7r.pdf (DEP) +2peh 2.11 2007 5.96 Kd=1.1uM // 2peh.pdf (10-mer) +2q92 1.90 2008 5.96 IC50=1.1uM // 2q92.pdf (B23) +2xaq 3.20 2010 5.96 Ki=1.1uM // 2xaf.pdf (M84) +2xht 2.27 2010 5.96 Kd=1.1uM // 2xdk.pdf (C0Y) +2ykb 1.93 2011 5.96 IC50=1.1uM // 2yjw.pdf (YKB) +2yke 1.43 2011 5.96 IC50=1.1uM // 2yjw.pdf (YKE) +3btl 2.90 2008 5.96 Kd=1.09uM // 3bt9.pdf (MGR) +3cfs 2.40 2008 5.96 Kd=1.1uM // 3cfs.pdf (15-mer) +3fxw 2.00 2010 5.96 IC50=1100nM // 3fxw.pdf (F10) +3fy0 2.35 2009 5.96 IC50=1.09uM // 3fxz.pdf (DW1) +3g3m 1.40 2009 5.96 Ki=1.1uM // 3g3d.pdf (5FU) +3lpr 2.15 1993 5.96 Ki=1100nM // 3lpr.pdf (5-mer) +3mp6 1.48 2011 5.96 Kd=1.1uM // 3mp6.pdf (4-mer) +3rw9 2.00 2011 5.96 Kd=1.1uM // 3rw9.pdf (DSH) +3sad 1.82 2012 5.96 IC50=1.1uM // 3s9i.pdf (040) +3wns 1.66 2014 5.96 IC50=1.1uM // 3wnr.pdf (9AI) +3wz6 1.40 2015 5.96 Ki=1.1uM // 3wz6.pdf (IXZ) +3zm4 2.37 2013 5.96 IC50=1.1uM // 3zls.pdf (22T) +4awg 2.60 2012 5.96 IC50=1.1uM // 4avg.pdf (CI3) +4bqy 1.53 2013 5.96 IC50=1.1uM // 4bqw.pdf (FNT) +4cki 2.12 2014 5.96 Kd=1.1uM // 4cki.pdf (ADN) +4crj 2.00 2015 5.96 Kd=1.1uM // 4crj.pdf (YH5) +4d4d 1.40 2015 5.96 Kd=1.1uM // 4d4b.pdf (MAN-IFM) +4de1 1.26 2012 5.96 Ki=1.1uM // 4dds.pdf (0J6) +4e9c 1.70 2012 5.96 Kd=1100nM // 4e9c.pdf (11-mer) +4feq 2.20 2013 5.96 IC50=1.1uM // 4feq.pdf (0T8) +4hkn 2.05 2012 5.96 IC50=1.1uM // 4hki.pdf (LU2) +4hlh 1.75 2012 5.96 IC50=1.1uM // 4hki.pdf (20D) +4hlk 2.00 2012 5.96 IC50=1.1uM // 4hki.pdf (431) +4j5d 1.32 2014 5.96 IC50=1.1uM // 4j58.pdf (728) +4msc 2.47 2014 5.96 Ki=1.1uM // 4lkq.pdf (2ZT) +4n1b 2.55 2014 5.96 IC50=1.1uM // 4l7b.pdf (2FS) +4p0w 2.41 2014 5.96 IC50=1.1uM // 4p0v.pdf (1XH) +4qxs 1.90 2015 5.96 IC50=1.1uM // 4qxs.pdf (WC1) +4urk 2.90 2014 5.96 IC50=1.09uM // 4urk.pdf (A82) +4uxh 2.40 2015 5.96 IC50=1.1uM // 4uxh.pdf (T5A) +4w9i 2.40 2014 5.96 Kd=1.10uM // 4w9c.pdf (3JS) +4xuc 1.80 2015 5.96 IC50=1100nM // 4xuc.pdf (43G) +4yjl 2.10 2016 5.96 Kd=1.1uM // 4yje.pdf (13-mer) +4yvc 3.20 2015 5.96 Ki=1.1uM // 4yvc.pdf (4KH) +4zw8 2.00 2016 5.96 Ki=1.1uM // 4zw3.pdf (4T2) +5d1u 2.85 2015 5.96 IC50=1.1uM // 4wf6.pdf (56P) +5em8 2.80 2015 5.96 Ki=1.090uM // 5em8.pdf (5Q4) +5h08 2.53 2017 5.96 Kd=1.1uM // 5h08.pdf (7WL) +5hh4 2.00 2017 5.96 Ki=1.1uM // 5hh4.pdf (60M) +5hja 1.65 2016 5.96 Kd=1.1uM // 5hja.pdf (XA2) +5ho8 2.70 2016 5.96 IC50=1.1uM // 5hkm.pdf (63E) +5hv0 1.63 2016 5.96 Kd=1.1uM // 5hv0.pdf (AKG) +5joh 1.99 2016 5.96 IC50=1.1uM // 5jog.pdf (6M3) +5jv0 2.40 2017 5.96 IC50=1.1uM // 5juz.pdf (YL5) +5jzn 2.85 2016 5.96 IC50=1084nM // 5jzn.pdf (GUI) +5k0c 1.95 2016 5.96 IC50=1.1uM // 5k03.pdf (6OZ) +5k8o 2.89 2016 5.96 Kd=1.09uM // 5k8n.pdf (6R7) +5n21 1.58 2017 5.96 Kd=1.1uM // 5n1v.pdf (8HN) +5od1 1.34 2018 5.96 Ki=1.1uM // 5od1.pdf (9RQ) +5ovc 1.55 2018 5.96 Kd=1.1uM // 5ovc.pdf (7-mer) +5pzm 2.54 2017 5.96 IC50=1.1uM // 5pzk.pdf (8XS) +5t6g 2.45 2016 5.96 IC50=1.1uM // 5t6d.pdf (N40) +5ttw 1.74 2017 5.96 Kd=1.1uM // 5ttw.pdf (5-mer) +5u1q 2.10 2017 5.96 Kd=1.1uM // 5u1q.pdf (9-mer) +5umx 1.59 2018 5.96 Kd=1.1uM // 5umw.pdf (RBF) +5uw5 2.94 2017 5.96 Ki=1.10uM // 5uw3.pdf (19-mer) +5vcw 2.25 2017 5.96 Kd=1105nM // 5v5y.pdf (93J) +5zob 2.00 2018 5.96 IC50=1.1uM // 5zmq.pdf (5-mer) +6au9 2.10 2018 5.96 IC50=1.1uM // 6apz.pdf (BXS) +6b5i 2.60 2018 5.96 Kd=1.1uM // 6b5i.pdf (CU4) +6bu0 2.43 2018 5.96 Kd=1.1uM // 6bty.pdf (IHP) +6d4r 1.34 2019 5.96 IC50=1.1uM // 6d4q.pdf (FWY) +6d9s 2.11 2019 5.96 Kd=1.1uM // 6d9r.pdf (G4P) +6eqp 2.35 2017 5.96 Kd=1.1uM // 6ep4.pdf (BUW) +6htc 2.80 2019 5.96 IC50=1.1uM // 6htb.pdf (GQK) +6m88 1.90 2019 5.96 IC50=1.1uM // 6m88.pdf (MYC) +6n82 2.00 2019 5.96 IC50=1.1uM // 6n7y.pdf (YF7) +6o7g NMR 2019 5.96 Kd=1.1uM // 6o7g.pdf (13-mer) +6os6 1.33 2019 5.96 Kd=1.1uM // 6os3.pdf (TRP) +1uwt 1.95 2004 5.97 Ki=1.08uM // 1uwt.pdf (GTL) +1x7e 2.80 2005 5.97 IC50=1062.5nM // 1x7e.pdf (244) +2hug NMR 2007 5.97 Kd=1.06uM // 2hug.pdf (14-mer) +2m0v NMR 2013 5.97 Kd=1079nM // 2m0u.pdf (5-mer) +4fm8 1.90 2012 5.97 Kd=1.06uM // 4fm7.pdf (0UQ) +4nkt 1.90 2013 5.97 Kd=1.08uM // 4nkt.pdf (2KH) +4qtd 1.50 2014 5.97 IC50=1080nM // 4qta.pdf (38Z) +4qwg 2.60 2015 5.97 IC50=1.069uM // 4qux.pdf (3BV) +4tjz .87 2015 5.97 Kd=1.07uM // 3wvm.pdf (DKA) +4wy6 2.10 2015 5.97 IC50=1.07uM // 4wy1.pdf (3VP) +4xub 1.98 2015 5.97 IC50=1.07uM // 4xua.pdf (43D) +4yx4 1.01 2016 5.97 Kd=1073.4nM // 4yx4.pdf (FB2) +4zyu 1.95 2016 5.97 Ki=1067nM // 4zyt.pdf (3YA) +5ald 2.26 2015 5.97 IC50=1.08uM // 5ai0.pdf (FCW) +5n4t 1.16 2017 5.97 IC50=1.06uM // 5n4s.pdf (R59) +5vse 1.60 2017 5.97 Kd=1070nM // 5vsc.pdf (9HG) +6f09 1.59 2018 5.97 Kd=1.07uM // 6f09.pdf (13-mer) +6fv1 2.30 2019 5.97 IC50=1.08uM // 6fv1.pdf (E8E) +6hgz 1.86 2018 5.97 Ki=1.08uM // 6g1p.pdf (AR6) +1uwu 1.95 2004 5.98 Ki=1.04uM // 1uwu.pdf (GOX) +2df6 1.30 2006 5.98 Kd=1.05uM // 2df6.pdf (18-mer) +3ezv 1.99 2009 5.98 IC50=1.04uM // 3ezr.pdf (EZV) +3rl8 2.20 2011 5.98 Kd=1.05uM // 3rl7.pdf (11-mer) +4g69 2.00 2012 5.98 Kd=1.05uM // 4g69.pdf (11-mer) +5drc 2.18 2016 5.98 IC50=1.05uM // 5c7v.pdf (5ER) +5xwr 2.69 2018 5.98 Kd=1.04uM // 5xwr.pdf (12-mer) +5xyf 2.20 2017 5.98 Kd=1.05uM // 5xyf.pdf (18-mer) +6jb4 1.63 2019 5.98 Kd=1.04uM // 6j9w.pdf (MAL) +1kl5 1.80 2002 5.99 Kd=1.02uM // 1kl5.pdf (9-mer) +2xv1 2.15 2011 5.99 Kd=1.03uM // 2xv1.pdf (ECA) +3e12 1.70 2009 5.99 Kd=1.02uM // 3e0i.pdf (KD0) +3huc 1.80 2010 5.99 Kd=1030nM // 3hub.pdf (G97) +3t3e 2.15 2012 5.99 Ki=1.02uM // 3t3d.pdf (GPQ) +4az5 1.73 2013 5.99 Kd=1.02uM // 4az5.pdf (NGW) +4ch2 1.60 2013 5.99 Kd=1.03uM // 4ch2.pdf (14-mer) +4ch8 1.75 2013 5.99 Kd=1.03uM // 4ch2.pdf (14-mer) +5n55 1.99 2017 5.99 Kd=1.03uM // 5n4s.pdf (8NN) +5xgh 2.97 2018 5.99 IC50=1.02uM // 5xgh.pdf (84U) +6c0u 2.65 2018 5.99 IC50=1030nM // 6c0t.pdf (EE4) +6jbb 1.95 2019 5.99 Kd=1.03uM // 6j9w.pdf (SUC) +6njj 2.30 2019 5.99 IC50=1018nM // 6njh.pdf (KR7) +1a1e 2.20 1998 6.00 Kd=1uM // 1a1e.pdf (4-mer) +1ado 1.90 1997 6.00 Kd=1uM // 1ado.pdf (13P) +1c5s 1.36 2000 6.00 Ki=1.0uM // 1c5s.pdf (ESX) +1c8k 1.76 2000 6.00 IC50=1uM // 1c8k.pdf (CPB) +1ceb 2.07 1996 6.00 Kd=1uM // 1ceb.pdf (AMH) +1ctr 2.45 1994 6.00 Kd=1uM // 1ctr.pdf (TFP) +1d2e 1.94 1999 6.00 Kd=1uM // 1d2e.pdf (GDP) +1di8 2.20 2000 6.00 IC50=1uM // 1di8.pdf (DTQ) +1dpu NMR 2000 6.00 Kd=1uM // 1dpu.pdf (16-mer) +1ekb 2.30 1999 6.00 Ki=1.0uM // 1ekb.pdf (7-mer) +1f0q 2.63 2001 6.00 IC50=1uM // 1f0q.pdf (EMO) +1f0t 1.80 2000 6.00 Ki=1000nM // 1f0t.pdf (PR1) +1f40 NMR 2000 6.00 Kd=1uM // 1f40.pdf (GPI) +1fpy 2.89 2001 6.00 Ki=1uM // 1fpy.pdf (PPQ) +1ftl 1.80 2000 6.00 IC50=998nM // 1ftl.pdf (DNQ) +1gt1 1.71 2003 6.00 Kd=1uM // 1gt1.pdf (ANC) +1h1q 2.50 2002 6.00 IC50=1.0uM // 1h1q.pdf (2A6) +1hn2 1.80 2001 6.00 Kd=1.0uM // 1hn2.pdf (ANC) +1i7g 2.20 2002 6.00 IC50=1.0uM // 1i7g.pdf (AZ2) +1jq8 2.00 2002 6.00 Ki=1.01uM // 1jq8.pdf (5-mer) +1k03 2.70 2001 6.00 Kd=1uM // 1k03.pdf (HBA) +1kat NMR 2002 6.00 IC50=1.0uM // 1kat.pdf (19-mer) +1ke8 2.00 2002 6.00 IC50=1uM // 1ke8.pdf (LS4) +1lvc 3.60 2002 6.00 Kd=1uM // 1lvc.pdf (DOT) +1rpa 3.00 1994 6.00 Ki=1.0uM // 1rpa.pdf (TAR) +1ssq 1.85 2004 6.00 Ki=1uM // 1ssq.pdf (CYS) +1tou 2.00 2004 6.00 IC50=1uM // 1tou.pdf (B1V) +1tsm 3.00 1998 6.00 Ki=1.0uM // 1tsm.pdf (MR2) +1uvr 2.81 2004 6.00 IC50=1uM // 1uvr.pdf (BI8) +1uym 2.45 2004 6.00 IC50~1uM // 1uym.pdf (PU3) +1xgj 1.97 2005 6.00 Ki=1.0uM // 1xgj.pdf (HTC) +1xk5 2.40 2005 6.00 Kd=1.0uM // 1xk5.pdf (TPG) +1zgv 2.20 2005 6.00 IC50=1uM // 1zgv.pdf (501) +2am1 2.50 2006 6.00 IC50=1uM // 2am1.pdf (1LG) +2bvd 1.60 2005 6.00 Ki=1uM // 2bvd.pdf (ISX) +2gh9 1.95 2007 6.00 Kd=1uM // 2gh9.pdf (MLR) +2izl 1.48 1998 6.00 Kd=1uM // 2izl.pdf (IMI) +2l6e NMR 2010 6.00 Kd=1uM // 2k1c.pdf (14-mer) +2qa8 1.85 2008 6.00 IC50=0.99uM // 2qa8.pdf (GEN) +2qh6 2.70 2008 6.00 IC50=1uM // 2b23.pdf (ODE) +2r3i 1.28 2008 6.00 IC50=1uM // 2r3f.pdf (SCF) +2r43 1.58 2008 6.00 Ki=1uM // 2r38.pdf (G3G) +2rcn 2.25 2008 6.00 Kd=1.0uM // 2rcn.pdf (GDP) +2vqt 2.10 2008 6.00 Ki=1.0uM // 2vjx.pdf (15A) +2w8g 2.60 2009 6.00 Ki=1uM // 2w8e.pdf (BS2) +2wf5 1.30 2009 6.00 Kd=1uM // 2wf5.pdf (BG6) +2wnl 2.70 2009 6.00 Kd=1000nM // 2wn9.pdf (AN5) +2wzx 1.40 2010 6.00 IC50=1.0uM // 2wzx.pdf (ZX0) +2xhs 2.80 2011 6.00 Kd=0.99uM // 2xhs.pdf (9-mer) +2ym3 2.01 2012 6.00 IC50=1.0uM // 2ym3.pdf (YM3) +2z5o 3.20 2007 6.00 Kd=1.0uM // 2z5o.pdf (10-mer) +2z97 1.80 2008 6.00 Kd=1.0uM // 2z97.pdf (7HE) +3aig 2.80 1998 6.00 IC50=1uM // 3aig.pdf (0ZC) +3ary 1.35 2011 6.00 Kd=1.0uM // 3arp.pdf (I5I) +3arz 1.82 2011 6.00 Kd=1.0uM // 3arp.pdf (I5I) +3az8 3.10 2012 6.00 Kd~1uM // 3az8.pdf (S21) +3az9 2.75 2012 6.00 Kd~1uM // 3az8.pdf (K91) +3bze 2.50 2008 6.00 Kd=1uM // 3bze.pdf (9-mer) +3ddg 1.74 2008 6.00 Ki=1uM // 3ddf.pdf (GB7) +3dxm 2.85 2009 6.00 Kd=1.0uM // 3dxk.pdf (N24) +3f69 2.80 2008 6.00 IC50=1uM // 3f61.pdf (XDR) +3ggj 2.60 2009 6.00 Ki=1uM // 3gep.pdf (25H) +3haw 1.30 2011 6.00 Kd=1.01uM // 3fsm.pdf (2NC) +3l4w 2.00 2010 6.00 Ki=1.0uM // 3l4t.pdf (MIG) +3met 2.00 2010 6.00 Kd=1uM // 3me9.pdf (11-mer) +3nex 1.70 2010 6.00 Kd=1.0uM // 3nee.pdf (G24) +3nyn 2.72 2010 6.00 Kd=1uM // 3nyn.pdf (SGV) +3qnj 2.28 2011 6.00 Kd=1.0uM // 3qnj.pdf (19-mer) +3ucj 1.85 2011 6.00 Ki=1uM // 3ucj.pdf (AZM) +3udq 2.73 2012 6.00 IC50=1.0uM // 3udh.pdf (09E) +3uh2 2.00 2012 6.00 IC50=1.0uM // 3uh2.pdf (P34) +3uil 2.20 2012 6.00 Kd=1.0uM // 3t2v.pdf (DAO) +3zha 2.55 2013 6.00 Kd~1uM // 3zha.pdf (19-mer) +3zo1 2.00 2013 6.00 IC50=1uM // 3zo1.pdf (SIJ) +4a0j 2.80 2011 6.00 Kd=1.0uM // 4a0i.pdf (6-mer) +4awi 1.91 2013 6.00 IC50=1uM // 4awi.pdf (AQ2) +4bb9 1.47 2013 6.00 Kd=1uM // 4bb9.pdf (F1P) +4bpj 1.60 2014 6.00 IC50=1000nM // 4bpi.pdf (19-mer) +4d2t 2.70 2014 6.00 IC50=1.0uM // 4d2p.pdf (3I7) +4ezw 1.80 2013 6.00 Kd=1.0uM // 4ezo.pdf (7-mer) +4fvq 1.75 2012 6.00 Kd=1uM // 4fvq.pdf (ATP) +4fvr 2.00 2012 6.00 Kd=1uM // 4fvq.pdf (ATP) +4g2y 2.40 2013 6.00 IC50>1000nM // 4g2w.pdf (NI5) +4ivt 1.60 2013 6.00 IC50=1.01uM // 4ivs.pdf (VTI) +4jql 1.72 2013 6.00 IC50=1uM // 4jql.pdf (VJ6) +4jv7 2.20 2013 6.00 IC50=1.0uM // 4jv7.pdf (1MN) +4kwg 2.10 2014 6.00 Ki=1.0uM // 4kwf.pdf (2AK) +4l3o 2.52 2014 6.00 Kd=1.0uM // 4l3o.pdf (16-mer) +4l7l 2.10 2014 6.00 IC50=1uM // 4l6z.pdf (1VA) +4nrt 2.02 2014 6.00 IC50=1000nM // 4nrt.pdf (2NG) +4o72 1.40 2014 6.00 IC50=1.0uM // 4o70.pdf (2R4) +4p3h 1.45 2014 6.00 Kd=1.0uM // 4p2t.pdf (25G) +4pmt 2.10 2014 6.00 IC50=997nM // 4pmm.pdf (31Y) +4pzx 1.80 2014 6.00 IC50=1.0uM // 4pzw.pdf (2X5) +4qwf 3.00 2015 6.00 IC50=1uM // 4qux.pdf (3BV) +4qxr 2.37 2014 6.00 Kd=0.99uM // 4qxo.pdf (1YE) +4rao 1.87 2015 6.00 Ki=1uM // 4rab.pdf (3L7) +4rr6 1.88 2015 6.00 Kd=1.0uM // 4rr6.pdf (A3S) +4rs0 2.81 2015 6.00 IC50=1000nM // 4rrw.pdf (IBP) +4u2w 1.00 2015 6.00 Ki=1000nM // 4u2w.pdf (16-mer) +4wyy 1.28 2015 6.00 IC50=1uM // 4wyy.pdf (3VT) +4x8g 3.29 2015 6.00 IC50=1uM // 4x8c.pdf (3Z0) +4zz3 2.50 2015 6.00 Ki=1000nM // 4zz1.pdf (4DW) +5dht 2.59 2016 6.00 Ki=1uM // 5dhp.pdf (5A9) +5ekj 1.13 2016 6.00 Kd=1uM // 5ekh.pdf (TG4) +5eyz 2.09 2016 6.00 Kd=1uM // 5eyz.pdf (13-mer) +5f0f 1.76 2016 6.00 Kd=1uM // 5eyr.pdf (5TD) +5f1r 2.25 2016 6.00 Kd=1uM // 5f1r.pdf (42O) +5inh 1.84 2017 6.00 IC50=1uM // 5inh.pdf (6C1) +5j82 2.17 2017 6.00 Kd=1000nM // 5j20.pdf (6GV) +5k09 2.70 2016 6.00 IC50=1.0uM // 5k03.pdf (6PQ) +5k7h 2.35 2016 6.00 Kd=0.99uM // 5k7h.pdf (IVC) +5kcb 2.10 2016 6.00 Kd=0.99uM // 5kat.pdf (ET) +5olk 2.45 2018 6.00 Kd=1uM // 5olk.pdf (DTP) +5u4c 1.70 2017 6.00 Kd=0.99uM // 5u48.pdf (XBS) +5v4b 2.60 2017 6.00 Kd=1.0uM // 5v4b.pdf (15-mer) +5vd1 1.70 2017 6.00 Kd=990nM // 5v5y.pdf (P48) +6afk 2.75 2019 6.00 Kd=999nM // 6afk.pdf (9WO) +6bg5 1.10 2018 6.00 IC50=1uM // 6bg3.pdf (DQD) +6bqj 1.69 2018 6.00 IC50>1000nM // 6bqj.pdf (Z1B) +6cgt 2.60 1998 6.00 Ki=1uM // 6cgt.pdf (6-mer) +6dl9 1.80 2018 6.00 IC50=1.0uM // 6apz.pdf (GXD) +6e99 1.88 2018 6.00 IC50=1.0uM // 6e99.pdf (J0G) +6f90 2.40 2018 6.00 Ki=1.0uM // 6f90.pdf (MVL) +6gvg 3.00 2019 6.00 Ki=990nM // 6gvf.pdf (FCZ) +6hrw 2.45 2019 6.00 IC50=1uM // 6hrw.pdf (GNK) +6hvt 2.90 2019 6.00 IC50>1uM // 6htb.pdf (GT5) +6oin 1.70 2019 6.00 IC50=1.0uM // 6oin.pdf (MQJ) +6q6y 2.03 2018 6.00 IC50=1uM // 6q6y.pdf (HKQ) +6qgf 1.34 2019 6.00 Kd=1.0uM // 6qgf.pdf (J0T) +6uvy 1.71 2019 6.00 IC50=0.99uM // 6uvp.pdf (QJP) +6uyx 1.70 2019 6.00 Kd=1.0uM // 6uys.pdf (17-mer) +1awf 2.20 1998 6.01 Ki=0.97uM // 1awf.pdf (GR4) +1b5h 1.90 1998 6.01 Kd=0.97uM // 1b5h.pdf (3-mer) +1eb2 2.00 2002 6.01 Ki=980nM // 1eb2.pdf (BPO) +2o48 2.59 2007 6.01 IC50=0.97uM // 2o48.pdf (AC6) +2qhn 1.70 2008 6.01 IC50=980nM // 2qhm.pdf (582) +2vl4 1.90 2008 6.01 Ki=975nM // 2vjx.pdf (MNM) +2vqm 1.80 2008 6.01 IC50=978nM // 2vqj.pdf (HA3) +2z4w 2.45 2008 6.01 IC50=0.98uM // 2z4v.pdf (749) +4b6s 1.90 2012 6.01 Ki=970nM // 4b6o.pdf (2HN) +4e34 1.40 2012 6.01 Kd=0.97uM // 4e34.pdf (10-mer) +4ie3 2.35 2013 6.01 IC50=980nM // 4ie1.pdf (1EE) +4uv9 3.00 2014 6.01 IC50=0.975uM // 4uv8.pdf (D70) +5egs 2.15 2016 6.01 Kd=0.97uM // 5egs.pdf (5NR) +5lz8 2.11 2016 6.01 IC50=0.98uM // 5lyy.pdf (7BP) +5mmg 1.23 2017 6.01 Kd=0.970uM // 5eic.pdf (UT0) +5tzw 1.59 2017 6.01 IC50=0.987uM // 5tz3.pdf (7P4) +5uch 2.65 2018 6.01 Kd=0.97uM // 5uc4.pdf (871) +5uez 1.51 2017 6.01 Ki=970nM // 5ueu.pdf (89G) +5y1y 1.91 2017 6.01 IC50=0.98uM // 5y1y.pdf (HNQ) +1tcw 2.40 1996 6.02 Ki=960nM // 1tcw.pdf (IM1) +1xlz 2.06 2004 6.02 IC50=0.96uM // 1xlz.pdf (FIL) +1zz1 1.57 2005 6.02 IC50=0.95uM // 1zz1.pdf (SHH) +2xwe 2.31 2011 6.02 Ki=0.95uM // 2xwd.pdf (AMF) +3coy 2.03 2008 6.02 Kd=0.96uM // 3cow.pdf (53H) +3f3c 2.10 2008 6.02 Ki=950nM // 3f3a.pdf (PFF) +3jqb 2.40 2009 6.02 Ki=0.96uM // 3bmc.pdf (DX6) +3pi5 2.40 2011 6.02 IC50=950nM // 3pi5.pdf (3P5) +3pkc 1.47 2011 6.02 IC50=960nM // 3pka.pdf (Y08) +3su6 1.10 2012 6.02 Ki=958nM // 3su0.pdf (SU3) +3ti4 1.60 2011 6.02 IC50=947nM // 3ti3.pdf (LVO) +3ugc 1.34 2012 6.02 IC50=0.947uM // 3ugc.pdf (046) +3zkf 2.60 2013 6.02 Kd=0.96uM // 3zke.pdf (11-mer) +3zq9 1.86 2011 6.02 Ki=0.95uM // 2yjq.pdf (NOY-BGC) +4jhz 2.83 2013 6.02 Ki=957nM // 4jhz.pdf (1KV) +4og4 1.45 2014 6.02 Kd=952nM // 4og3.pdf (2VK) +4tjw 1.70 2014 6.02 IC50=0.963uM // 4pml.pdf (P34) +5er1 2.00 1991 6.02 Ki=960nM // 5er1.pdf (0HT) +5f5i 2.63 2015 6.02 IC50=0.95uM // 5f2s.pdf (5V1) +5nr7 2.35 2018 6.02 IC50=0.95uM // 5nq5.pdf (YUI) +5oht 1.87 2018 6.02 Kd=0.96uM // 5ohs.pdf (9VH) +5yhg 2.03 2018 6.02 Kd=952.3nM // 5yh8.pdf (8UX) +6k4t 1.39 2019 6.02 IC50=0.95uM // 6k4t.pdf (JKE) +6qxd 2.32 2019 6.02 IC50=0.96uM // 6qxd.pdf (JKB) +1fq8 2.80 2000 6.03 Ki=0.94uM // 1fq8.pdf (2Y4) +1n8u 1.80 2003 6.03 Kd=0.93uM // 1n8u.pdf (BDD) +1n8v 1.39 2003 6.03 Kd=0.93uM // 1n8v.pdf (BDD) +1okl 2.10 1997 6.03 Kd=0.93uM // 1okl.pdf (MNS) +1os0 2.10 2003 6.03 Ki=0.93uM // 1os0.pdf (0PQ) +1sh9 2.50 2004 6.03 Ki=932nM // 1sh9.pdf (RIT) +1t7d 2.47 2004 6.03 Kd=0.94uM // 1t7d.pdf (ARY) +2ce9 2.12 2006 6.03 Kd=0.93uM // 2ce8.pdf (5-mer) +3qtr 1.85 2012 6.03 IC50=0.93uM // 3qqk.pdf (X36) +3rx7 2.02 2011 6.03 Ki=940nM // 3rx5.pdf (G3I) +3shb 1.80 2011 6.03 Kd=0.93uM // 3shb.pdf (12-mer) +4f9u 1.80 2012 6.03 Ki=944nM // 4f9u.pdf (PBD) +4f9v 2.10 2012 6.03 Ki=944nM // 4f9u.pdf (PBD) +4ii9 1.66 2013 6.03 IC50=0.93uM // 4ii9.pdf (8-mer) +4pd8 2.75 2014 6.03 Kd=0.94uM // 4pb1.pdf (P0C) +4zb8 2.00 2015 6.03 Kd=0.94uM // 4f0c.pdf (GDS) +5cso 1.78 2015 6.03 Kd=940nM // 5cso.pdf (CTN) +5okt 2.13 2018 6.03 IC50=0.93uM // 5okt.pdf (9XK) +5wbk 3.11 2017 6.03 Kd=0.94uM // 5wbk.pdf (14-mer) +6afc 1.45 2018 6.03 Kd=0.93uM // 6af5.pdf (72R) +6r8i 1.52 2019 6.03 Kd=0.94uM // 6r8i.pdf (19-mer) +1t79 1.80 2004 6.04 Kd=920nM // 1t79.pdf (15-mer) +1xbo 2.50 2004 6.04 Ki=0.92uM // 1xbo.pdf (IX1) +2e9a 2.10 2007 6.04 IC50=0.91uM // 2e8t.pdf (B28) +2ivz 2.00 2006 6.04 Kd=0.92uM // 2ivz.pdf (16-mer) +2vcq 1.95 2008 6.04 IC50=0.92uM // 2vcq.pdf (D25) +2w1d 2.97 2009 6.04 IC50=0.91uM // 2w1c.pdf (L0D) +2w2i 2.10 2009 6.04 Ki=914nM // 2w2i.pdf (PD2) +2wbb 2.22 2009 6.04 IC50=0.92uM // 2wbb.pdf (RO3) +3ijy 2.85 2009 6.04 Kd=0.91uM // 3ijh.pdf (2-mer) +3lbk 2.30 2010 6.04 Ki=916nM // 3lbk.pdf (K23) +3zlq 2.10 2013 6.04 IC50=0.904uM // 3zlq.pdf (6T9) +4h38 1.95 2012 6.04 IC50=0.92uM // 3sgt.pdf (0YX) +4km0 1.30 2013 6.04 Kd=0.91uM // 4klx.pdf (CP6) +4mma 3.30 2013 6.04 Ki=920nM // 4mm4.pdf (CXX) +4nuc 1.40 2014 6.04 Ki=0.91uM // 4nuc.pdf (435) +4tkj .87 2015 6.04 Kd=0.913uM // 3wvm.pdf (PLM) +5ekg 2.80 2016 6.04 Kd=0.91uM // 5ekg.pdf (19-mer) +5jf7 2.10 2016 6.04 Ki=909nM // 5jez.pdf (6JU) +5ll5 1.42 2017 6.04 Kd=909nM // 5ll5.pdf (6YH) +5muc 2.60 2018 6.04 Kd=0.913uM // 5muc.pdf (AH2) +6e8k 1.71 2018 6.04 Kd=0.91uM // 6e8i.pdf (13-mer) +6e9l 2.80 2018 6.04 IC50=0.92uM // 6e99.pdf (J0P) +6fzm 2.67 2019 6.04 IC50=0.917uM // 6fym.pdf (EE5) +6g3v 1.69 2018 6.04 Ki=922.4nM // 6g3q.pdf (FO9) +6gvh 2.74 2019 6.04 Ki=920nM // 6gvf.pdf (FDH) +6hm1 1.54 2019 6.04 Kd=0.91uM // 6hm1.pdf (AO3) +6ic2 1.15 2019 6.04 Ki=917.4nM // 6ic2.pdf (BBJ) +6qwb 1.04 2019 6.04 IC50=910nM // 6qw7.pdf (MK7) +1aq7 2.20 1998 6.05 IC50=0.9uM // 1aq7.pdf (4-mer) +1eoc 2.25 2000 6.05 Ki=0.9uM // 1eoc.pdf (4NC) +1llb 1.72 2002 6.05 IC50=900nM // 1llb.pdf (PCN) +1pxl 2.50 2003 6.05 IC50=0.9uM // 1pxl.pdf (CK4) +1t29 2.30 2004 6.05 Kd=0.9uM // 1t29.pdf (14-mer) +1z6p 2.40 2005 6.05 IC50=0.9uM // 1z6p.pdf (194) +2a3i 1.95 2005 6.05 IC50=0.9uM // 2a3i.pdf (12-mer) +2l75 NMR 2011 6.05 Kd=0.9uM // 2l75.pdf (14-mer) +2mwp NMR 2014 6.05 Kd=0.9uM // 2mwo.pdf (12-mer) +2nns 1.03 2007 6.05 Kd=0.9uM // 2nmx.pdf (M25) +2q11 2.40 2007 6.05 Ki=900nM // 2q11.pdf (XX4) +2r3p 1.66 2008 6.05 IC50=900nM // 2r3f.pdf (3SC) +2r7g 1.67 2007 6.05 Kd=0.9uM // 2r7g.pdf (10-mer) +2wi5 2.10 2009 6.05 IC50=0.90uM // 2wi1.pdf (ZZ5) +2x3t 2.75 2010 6.05 IC50=0.9uM // 2uwg.pdf (9-mer) +2yg2 1.70 2011 6.05 IC50=0.9uM // 2yg2.pdf (FLC) +2zoq 2.39 2009 6.05 IC50=0.9uM // 2zoq.pdf (5ID) +3bgb 1.90 2008 6.05 Ki=0.9uM // 3bgb.pdf (LJG) +3cfv 2.60 2008 6.05 Kd=0.9uM // 3cfs.pdf (18-mer) +3d04 2.40 2008 6.05 Ki=0.9uM // 3cf8.pdf (SAK) +3f66 1.40 2008 6.05 IC50=0.9uM // 3f66.pdf (IHX) +3gus 1.53 2009 6.05 Kd=900nM // 3gur.pdf (N11) +3iss 2.50 2009 6.05 Ki=0.9uM // 3iss.pdf (EPU) +3lgl 1.60 2010 6.05 Kd=0.9uM // 3lgf.pdf (11-mer) +3max 2.05 2010 6.05 IC50=0.90uM // 3max.pdf (LLX) +3ouj 2.30 2010 6.05 Kd=900nM // 3ouj.pdf (AKG) +3pcf 2.15 1998 6.05 Ki=0.9uM // 3pcf.pdf (FHB) +3skh 2.50 2011 6.05 IC50=0.9uM // 3ska.pdf (058) +4ara 2.50 2012 6.05 Kd=0.9uM // 4ara.pdf (C56) +4e3b 1.50 2012 6.05 Ki=0.9uM // 4e34.pdf (10-mer) +4eoi 2.00 2013 6.05 Ki=0.89uM // 4eoi.pdf (1RO) +4eol 2.40 2013 6.05 Ki=0.89uM // 4eoi.pdf (1RO) +4eon 2.40 2013 6.05 Ki=0.89uM // 4eoi.pdf (1RO) +4eop 1.99 2013 6.05 Ki=0.89uM // 4eoi.pdf (1RO) +4eos 2.57 2013 6.05 Ki=0.89uM // 4eoi.pdf (1RO) +4ge2 1.80 2012 6.05 IC50=0.90uM // 4ge2.pdf (75A) +4hxz 2.70 2013 6.05 Ki=0.9uM // 4gee.pdf (19Y) +4inb 1.80 2013 6.05 IC50=0.89uM // 4inb.pdf (1F6) +4kqp 0.95 2013 6.05 Kd=0.9uM // 4g4p.pdf (GLN) +4m12 2.15 2014 6.05 Kd=0.9uM // 4m0y.pdf (1YZ) +4qfs 3.55 2014 6.05 Kd=0.9uM // 4qfg.pdf (32H) +4qvp 2.30 2015 6.05 IC50=0.891uM // 4qux.pdf (BO2) +4ris 2.30 2015 6.05 Kd=0.9uM // 4rir.pdf (18-mer) +4w7t 1.80 2014 6.05 IC50=0.9uM // 4u93.pdf (3JC) +5f3c 2.06 2016 6.05 IC50=0.9uM // 5f2s.pdf (5U8) +5g2g 1.60 2016 6.05 Kd=0.9uM // 5g2g.pdf (EQU) +5gn7 3.20 2017 6.05 IC50=900nM // 5gn5.pdf (6XZ) +5h17 2.30 2017 6.05 IC50=0.89uM // 5h13.pdf (LQE) +5hip 1.99 2016 6.05 Kd=0.9uM // 5hio.pdf (61O) +5j4y 2.59 2016 6.05 IC50=0.9uM // 5j47.pdf (6JG) +5k0b 2.36 2016 6.05 IC50=0.9uM // 5k03.pdf (6PS) +5n0f 1.69 2017 6.05 Kd=0.90uM // 5m77.pdf (7K2) +5tur 2.95 2017 6.05 IC50=0.9uM // 5kcx.pdf (7LK) +5ur9 2.20 2017 6.05 Ki=0.9uM // 5ur9.pdf (8KS) +6apt 1.80 2018 6.05 Ki=0.89uM // 6aps.pdf (45T) +6bij 2.10 2018 6.05 IC50=0.90uM // 6bij.pdf (13-mer) +6d4s 1.63 2019 6.05 IC50=0.9uM // 6d4q.pdf (FWV) +6eln 1.60 2018 6.05 Kd=900nM // 6ei5.pdf (P4A) +6fkz 3.30 2018 6.05 Ki=900nM // 6fky.pdf (8-mer) +6npp 1.35 2019 6.05 IC50=0.89uM // 6npi.pdf (KWG) +6o9x 1.70 2019 6.05 IC50=0.9uM // 6o9x.pdf (M0S) +6p11 2.15 2019 6.05 IC50=0.9uM // 6p10.pdf (SKE) +1g7q 1.60 2002 6.06 Kd=877nM // 1g7q.pdf (8-mer) +1jmi 2.50 1998 6.06 Kd=0.87uM // 1jmi.pdf (UMP) +1kjr 1.55 2005 6.06 Kd=0.88uM // 1kjr.pdf (3-mer) +1qb6 1.80 2000 6.06 Ki=870nM // 1qb6.pdf (623) +1qnh 2.10 2000 6.06 Kd=872nM // 1qnh.pdf (11-mer) +2fxs 2.00 2007 6.06 Kd=0.87uM // 2fxs.pdf (RDA) +2nnd 1.60 2007 6.06 Kd=0.87uM // 2nnd.pdf (PRZ) +2xkf 2.35 2010 6.06 IC50=0.87uM // 2xk3.pdf (BX1) +2ym6 2.01 2012 6.06 IC50=0.88uM // 2ym3.pdf (YM6) +3buo 2.60 2008 6.06 Kd=0.88uM // 3bum.pdf (13-mer) +3qc9 2.70 2011 6.06 Kd=0.88uM // 3qc9.pdf (ADP) +3sfg 2.21 2012 6.06 Kd=0.865uM // 3sfg.pdf (2TU) +3sjt 1.60 2011 6.06 Kd=0.88uM // 3gmz.pdf (5AB) +4gw8 2.00 2012 6.06 IC50=0.88uM // 4aze.pdf (3RA) +4hlf 2.15 2012 6.06 IC50=0.87uM // 4hki.pdf (15Z) +4io3 1.66 2013 6.06 Kd=0.87uM // 4io2.pdf (ASP) +4l50 2.10 2013 6.06 Kd=0.88uM // 4l4z.pdf (D8X) +4o4r 2.40 2014 6.06 IC50=0.88uM // 4o4r.pdf (20V) +5avi 2.70 2015 6.06 Ki=0.87uM // 5avi.pdf (4KM) +5c29 2.05 2015 6.06 Ki=880nM // 5c1w.pdf (4XY) +5d3l 1.50 2016 6.06 Kd=0.88uM // 5d24.pdf (57F) +5jhb 2.48 2017 6.06 Kd=873nM // 5jha.pdf (6K5) +5n2x 1.21 2017 6.06 Kd=0.87uM // 5mnr.pdf (8KN) +5t6p 1.97 2017 6.06 Kd=880nM // 5t6p.pdf (8-mer) +6ge7 2.30 2018 6.06 Kd=0.867uM // 6ge7.pdf (EW8) +6gj7 1.67 2019 6.06 IC50=0.87uM // 6gj5.pdf (F0B) +1c5f 2.47 1999 6.07 IC50=860nM // 1c5f.pdf (11-mer) +1jmg 2.20 1998 6.07 Kd=0.85uM // 1jmg.pdf (UMP) +1mmp 2.30 1996 6.07 Ki=0.85uM // 1mmp.pdf (RSS) +1o5f 1.78 2004 6.07 Ki=0.85uM // 1o5f.pdf (CR9) +1xo2 2.90 2005 6.07 IC50=0.85uM // 1xo2.pdf (FSE) +1yy6 1.70 2005 6.07 Kd=0.86uM // 1yy6.pdf (10-mer) +1zpb 2.10 2006 6.07 IC50=0.85uM // 1zpb.pdf (995) +2gst 1.80 1993 6.07 Ki=0.85uM // 2gst.pdf (GPS) +2jkr 2.98 2008 6.07 Kd=0.85uM // 2jkr.pdf (11-mer) +2pjt 2.80 2008 6.07 IC50=860nM // 2pjt.pdf (347) +2vtn 2.20 2008 6.07 IC50=850nM // 2vta.pdf (LZ7) +2w5g 1.70 2009 6.07 Ki=860nM // 2w5g.pdf (ATP) +2wmx 2.45 2009 6.07 IC50=0.86uM // 2wmq.pdf (ZY6) +3b25 1.75 2011 6.07 Kd=0.86uM // 3b24.pdf (B2K) +3c89 1.58 2008 6.07 Ki=845nM // 3c88.pdf (5-mer) +3fvl 1.85 2010 6.07 Ki=0.86uM // 3fvl.pdf (BHK) +3h0q 2.50 2010 6.07 IC50=842nM // 3h0j.pdf (B37) +3le8 1.70 2010 6.07 Kd=860nM // 3le8.pdf (2B5) +3loo 2.00 2011 6.07 Ki=860nM // 3loo.pdf (B4P) +3owj 1.85 2010 6.07 Ki=0.86uM // 3owj.pdf (1EL) +4abv 1.80 2012 6.07 IC50=0.85uM // 4abq.pdf (FT2) +4ec0 1.85 2012 6.07 IC50=845nM // 4ec0.pdf (7PQ) +4h5e 2.04 2012 6.07 Kd=0.86uM // 4h5c.pdf (IPR) +4l09 2.05 2013 6.07 IC50=850nM // 4bs4.pdf (1UR) +4odm 1.75 2015 6.07 Kd=0.855uM // 4odk.pdf (16-mer) +4wwn 2.70 2014 6.07 IC50=0.85uM // 4wwn.pdf (3VC) +4xqu 3.25 2015 6.07 Kd=0.86uM // 4xq5.pdf (SIA-NAG-GAL) +5jv1 2.30 2017 6.07 IC50=0.86uM // 5juz.pdf (YL6) +5k0f 1.81 2016 6.07 IC50=0.86uM // 5k03.pdf (6P1) +5o4z 1.70 2017 6.07 Kd=860nM // 5o1u.pdf (A) +5ou1 1.78 2018 6.07 Ki=0.86uM // 5ou1.pdf (AUQ) +5y6k 2.86 2018 6.07 Kd=0.86uM // 5y6k.pdf (8R6) +6htn 1.55 2019 6.07 Kd=0.86uM // 6htn.pdf (MFU) +6i0x 1.60 2019 6.07 IC50=0.86uM // 6i0x.pdf (BFB) +6uh0 1.31 2019 6.07 Ki=853.1nM // 6ugn.pdf (PX7) +1awh 3.00 1998 6.08 Ki=0.83uM // 1awh.pdf (GR3) +1f4y 2.80 2000 6.08 Kd=0.83uM // 1f4y.pdf (MGU) +1kz8 2.00 2002 6.08 IC50=0.83uM // 1kz8.pdf (PFE) +1nhz 2.30 2003 6.08 Ki=0.84uM // 1nhz.pdf (486) +1sri 1.65 1994 6.08 Kd=0.83uM // 1sri.pdf (DMB) +1tet 2.30 1994 6.08 Ki=0.83uM // 1tet.pdf (15-mer) +1y8p 2.63 2005 6.08 Kd=0.84uM // 1y8p.pdf (ATP) +2g9r 2.07 2007 6.08 IC50=0.84uM // 2g9q.pdf (G27) +2g9u 2.15 2007 6.08 IC50=0.84uM // 2g9u.pdf (G27) +2pze 1.70 2007 6.08 Kd=0.84uM // 2pze.pdf (ATP) +2w7y 2.35 2009 6.08 Kd=0.83uM // 2w7y.pdf (3-mer) +2wc3 2.00 2009 6.08 Ki=0.83uM // 2wbg.pdf (AM3) +2wej 1.45 2009 6.08 Kd=839nM // 2weg.pdf (FB2) +2x6i 3.40 2010 6.08 IC50=830nM // 2x6f.pdf (090) +3bkk 2.17 2008 6.08 Ki=0.83uM // 3bkk.pdf (KAF) +3iw5 2.50 2009 6.08 Kd=0.839uM // 3iw5.pdf (DF3) +3kaf 2.30 2009 6.08 IC50=0.83uM // 3kab.pdf (4D9) +3otf 2.40 2010 6.08 Kd=0.83uM // 3otf.pdf (CMP) +3rhx 2.01 2011 6.08 IC50=0.84uM // 3rhx.pdf (3RH) +3sv7 1.55 2012 6.08 Ki=823nM // 3su0.pdf (SV6) +4ir6 1.80 2013 6.08 IC50=0.84uM // 4ir3.pdf (IR6) +4kp5 1.45 2013 6.08 Kd=833nM // 4kni.pdf (E1F) +4uu7 3.00 2014 6.08 Kd=0.83uM // 4utn.pdf (9-mer) +5dp9 1.90 2016 6.08 IC50=0.84uM // 5dp3.pdf (5EX) +5e2v 1.64 2016 6.08 Kd=831nM // 5e2t.pdf (18-mer) +5eel 2.47 2016 6.08 Kd=0.83uM // 5d0j.pdf (9-mer) +5h9r 1.58 2016 6.08 Kd=0.84uM // 4y24.pdf (TGZ) +5ll9 1.45 2017 6.08 Kd=833nM // 5ll9.pdf (6YQ) +5u0y 1.88 2017 6.08 Kd=0.83uM // 5u0v.pdf (7PJ) +5vlp 2.90 2017 6.08 IC50=0.84uM // 5vl7.pdf (17-mer) +6d4q 1.71 2019 6.08 IC50=0.83uM // 6d4q.pdf (FWG) +6emh 1.76 2018 6.08 IC50=833nM // 6ekd.pdf (BGE) +6enx 1.95 2017 6.08 IC50=0.83uM // 6enx.pdf (BJW) +6iin 2.53 2018 6.08 IC50=0.83uM // 6iik.pdf (A8O) +6qyl 2.20 2019 6.08 Kd=0.83uM // 6qxj.pdf (JLE) +6qz5 2.00 2019 6.08 Kd=0.83uM // 6qxj.pdf (JLE) +1ftj 1.90 2000 6.09 IC50=821nM // 1ftj.pdf (GLU) +1o2n 1.50 2003 6.09 Ki=0.81uM // 1o2n.pdf (762) +1ogx 2.00 2003 6.09 Kd=0.81uM // 1ogx.pdf (EQU) +1w9u 1.85 2004 6.09 Kd=0.81uM // 1w9u.pdf (5-mer) +3p8z 1.70 2010 6.09 Ki=0.82uM // 3p8z.pdf (36A) +3u18 1.90 2012 6.09 IC50=0.81uM // 3u18.pdf (Y0X) +4cwb 1.56 2015 6.09 Kd=0.81uM // 4crj.pdf (X6L) +4cxw 3.10 2014 6.09 IC50=0.81uM // 4cxw.pdf (6MK) +4e8w 2.87 2012 6.09 IC50=0.81uM // 4e8w.pdf (IHA) +4e8y 2.60 2012 6.09 Kd=0.81uM // 4e8y.pdf (IHA) +4f49 2.25 2012 6.09 IC50=0.82uM // 3ur9.pdf (K36) +4lkl 1.58 2013 6.09 IC50=0.82uM // 4lkl.pdf (8-mer) +4o3b 1.91 2014 6.09 Ki=0.82uM // 4o3a.pdf (GLU) +4pni 1.85 2014 6.09 IC50=0.81uM // 4pni.pdf (KQQ) +5d26 1.82 2016 6.09 Kd=0.81uM // 5d24.pdf (L28) +5e7n 1.21 2016 6.09 Kd=0.81uM // 5e7n.pdf (5KR) +5ehy 2.26 2016 6.09 IC50=0.81uM // 5eh0.pdf (5O4) +5fso 1.67 2017 6.09 Kd=0.81uM // 5fsi.pdf (S76) +5lav 1.73 2016 6.09 IC50=819nM // 5lav.pdf (6SK) +5m0d 2.40 2017 6.09 IC50=0.814uM // 5m0d.pdf (7C8) +5o7i 2.38 2018 6.09 IC50=0.82uM // 5lrq.pdf (9N8) +5wuu 1.72 2017 6.09 IC50=0.81uM // 5wuu.pdf (7UU) +5yjk 2.40 2017 6.09 IC50=0.82uM // 5y9l.pdf (8VX) +5yqo 1.48 2018 6.09 IC50=0.815uM // 5yql.pdf (L5C) +6dsp 1.37 2019 6.09 Kd=0.81uM // 6dsp.pdf (PAV) +6eaa 1.65 2018 6.09 Ki=818nM // 6eaa.pdf (J1V) +6eed 1.50 2018 6.09 Ki=812nM // 6eed.pdf (J6A) +6hpw 1.90 2018 6.09 Kd=807nM // 6hpw.pdf (GKT) +1azm 2.00 1994 6.10 Ki=0.8uM // 1azm.pdf (AZM) +1b56 2.05 1999 6.10 Ki=802nM // 1b56.pdf (PLM) +1css 1.70 1995 6.10 Ki=0.8uM // 1css.pdf (FCX) +1dzk 1.48 2000 6.10 Kd=0.8uM // 1dzk.pdf (PRZ) +1e00 1.83 2000 6.10 IC50=0.8uM // 1e00.pdf (DHM) +1gt5 2.08 2003 6.10 Kd=0.8uM // 1gt5.pdf (BZQ) +1lgt 1.70 2002 6.10 Kd=0.8uM // 1lgt.pdf (BP3) +1m2q 1.79 2003 6.10 Ki=0.80uM // 1m2q.pdf (MNX) +1meu 1.90 1998 6.10 Ki=0.8uM // 1meu.pdf (DMP) +1oj5 2.20 2004 6.10 Kd=0.8uM // 1oj5.pdf (14-mer) +1tka 2.70 1994 6.10 Kd=0.8uM // 1tka.pdf (N3T) +1ujj 2.60 2004 6.10 Kd=0.8uM // 1ujj.pdf (12-mer) +1zxv 2.67 2005 6.10 Ki=0.8uM // 1zxv.pdf (MFM) +2cvd 1.45 2006 6.10 Kd=0.8uM // 2cvd.pdf (HQL) +2e7f 2.20 2007 6.10 Kd=0.79uM // 2e7f.pdf (C2F) +2ewb 1.85 2006 6.10 Ki=0.8uM // 2ewb.pdf (ZED) +2flr 2.35 2007 6.10 Ki=0.8uM // 2flr.pdf (7NH) +2fum 2.89 2006 6.10 IC50=0.8uM // 2fum.pdf (MIX) +2p7a 2.30 2008 6.10 Kd=0.788uM // 2p7a.pdf (43M) +2pzi 2.40 2007 6.10 IC50=0.8uM // 2pzi.pdf (AXX) +2r3g 1.55 2008 6.10 IC50=800nM // 2r3f.pdf (SC9) +2vwz 1.65 2008 6.10 IC50=0.794uM // 2vwx.pdf (7X6) +2wed 1.50 1998 6.10 Ki=0.8uM // 2wed.pdf (PP6) +2x8d 1.90 2010 6.10 IC50=0.8uM // 2x8d.pdf (X8D) +2y06 2.50 2011 6.10 Kd=0.80uM // 2xzq.pdf (12-mer) +2yay 1.86 2011 6.10 Kd=0.8uM // 2yay.pdf (DUP) +2zu3 1.75 2009 6.10 Ki=0.8uM // 2zu3.pdf (ZU3) +3c8b 1.47 2008 6.10 Ki=786nM // 3c88.pdf (5-mer) +3cii 4.41 2008 6.10 Kd=0.8uM // 3cii.pdf (9-mer) +3cke 2.40 2008 6.10 Ki=0.8uM // 3bnx.pdf (FDF) +3d62 2.70 2008 6.10 Kd=800nM // 3d62.pdf (959) +3djf 2.30 2009 6.10 IC50=0.8uM // 3djf.pdf (BC3) +3ho9 1.90 2010 6.10 IC50=789nM // 3hnz.pdf (N3A) +3lkh 2.05 2010 6.10 IC50=0.8uM // 3lkh.pdf (LT6) +3mp1 2.60 2011 6.10 Kd=0.8uM // 3mp1.pdf (5-mer) +3qmk 2.21 2011 6.10 Kd=0.787uM // 3qmk.pdf (4-mer) +3rcj 1.70 2011 6.10 IC50=0.8uM // 3rcj.pdf (3RC) +3saz 2.04 2012 6.10 IC50=0.8uM // 3s9i.pdf (043) +3t1n 2.60 2011 6.10 Kd=0.8uM // 3t1n.pdf (4-mer) +3v2n 1.80 2013 6.10 Kd=0.8uM // 3v2n.pdf (MYR) +4akn 1.82 2012 6.10 IC50=0.79uM // 4akn.pdf (S5B) +4c4n 2.36 2013 6.10 Kd=0.8uM // 4c4m.pdf (6-mer) +4dgg 2.65 2012 6.10 IC50=800nM // 4dgg.pdf (I76) +4euc 2.64 2012 6.10 Kd=0.8uM // 4eu3.pdf (0RQ) +4fmn 2.69 2013 6.10 Kd=0.80uM // 4e4w.pdf (9-mer) +4gah 2.30 2012 6.10 Kd=0.8uM // 4gah.pdf (0ET) +4glw 2.00 2012 6.10 Kd=0.8uM // 4glw.pdf (0XT) +4hbn 2.60 2013 6.10 Kd=0.8uM // 4hbn.pdf (CMP) +4hmk 3.00 2013 6.10 Kd=0.79uM // 4hmk.pdf (LEU) +4hod 3.30 2013 6.10 Kd=0.79uM // 4hod.pdf (LEU) +4hxm 1.50 2013 6.10 IC50=0.79uM // 4hxk.pdf (1A8) +4kxn 1.90 2014 6.10 Kd=0.8uM // 4kxl.pdf (6K6) +4kzq 2.25 2013 6.10 Kd=788nM // 4bs4.pdf (DFL) +4l19 1.66 2014 6.10 Ki=0.8uM // 4l19.pdf (1UA) +4mz5 2.10 2013 6.10 Kd=0.79uM // 4mz5.pdf (13-mer) +4ocp 1.94 2014 6.10 Kd=0.8uM // 4ock.pdf (ADP) +4r5t 1.98 2014 6.10 Ki=0.8uM // 4r5t.pdf (R5T) +4wp7 1.80 2015 6.10 IC50=0.80uM // 4wp7.pdf (3SR) +4xkb 1.50 2015 6.10 Kd=0.8uM // 4xkb.pdf (DE9) +4ya8 3.30 2015 6.10 IC50=0.8uM // 4y6m.pdf (49W) +4z1s 1.06 2015 6.10 IC50=0.79uM // 4z1s.pdf (559) +5a3x 2.26 2016 6.10 IC50=0.8uM // 5a3x.pdf (QIV) +5c13 2.10 2015 6.10 Kd=0.79uM // 5c13.pdf (10-mer) +5efh 2.16 2016 6.10 Ki=800nM // 5edu.pdf (FKS) +5heb 1.65 2016 6.10 Kd=0.8uM // 5heb.pdf (9-mer) +5knx 2.40 2017 6.10 Ki=0.8uM // 5knx.pdf (6WC) +5n58 1.96 2017 6.10 Kd=0.8uM // 5n4s.pdf (93W) +5nai 1.15 2017 6.10 Kd=0.8uM // 5n4s.pdf (93W) +5u4g 1.80 2017 6.10 Kd=0.79uM // 5u48.pdf (7UV) +5urk 2.95 2017 6.10 IC50=0.79uM // 5urj.pdf (8LP) +5vom 1.67 2017 6.10 IC50=0.79uM // 5vom.pdf (9GY) +5w5v 3.65 2018 6.10 Kd=0.8uM // 5w5v.pdf (ANW) +5w7j 2.20 2017 6.10 Kd=0.8uM // 5w7i.pdf (10-mer) +5wfw 2.29 2018 6.10 Ki=0.8uM // 5w44.pdf (GYA) +5y5w 3.30 2017 6.10 Kd=0.8uM // 5y5w.pdf (9-mer) +5y86 1.90 2018 6.10 IC50=0.8uM // 5y86.pdf (HRM) +6bbv 1.80 2018 6.10 IC50=0.803uM // 6bbu.pdf (D7D) +6c4u 2.60 2018 6.10 Kd=798nM // 6c4u.pdf (9-mer) +6f8u 2.10 2018 6.10 IC50=0.8uM // 6f6u.pdf (CZQ) +6ffe 1.76 2019 6.10 IC50=0.79uM // 6ffe.pdf (D7Q) +6mlo 1.72 2019 6.10 Kd=0.8uM // 6mku.pdf (ARG) +6n3f 2.10 2019 6.10 Kd=0.8uM // 6n3e.pdf (4-mer) +6q92 1.50 2019 6.10 Kd=797nM // 6q92.pdf (ABH) +1g32 1.90 2001 6.11 Ki=780nM // 1g32.pdf (R11) +1m2p 2.00 2003 6.11 Ki=0.78uM // 1m2p.pdf (HNA) +1o2z 1.65 2003 6.11 Ki=0.78uM // 1o2z.pdf (312) +1xxh 3.45 2004 6.11 Kd=0.78uM // 1xxh.pdf (AGS) +2jnw NMR 2007 6.11 Kd=0.78uM // 2jnw.pdf (14-mer) +2nqi 2.04 2007 6.11 IC50=784nM // 2nqg.pdf (NQI) +2o63 2.00 2007 6.11 IC50=0.78uM // 2o3p.pdf (MYC) +2qnq 2.30 2008 6.11 Ki=0.77uM // 2pqz.pdf (QN3) +2qx0 1.80 2007 6.11 Kd=0.78uM // 2qx0.pdf (PH2) +2ykc 1.67 2011 6.11 IC50=0.78uM // 2yjw.pdf (YKC) +3wdd 1.18 2013 6.11 Kd=780nM // 3wdc.pdf (7-mer) +4c9w 1.65 2014 6.11 Kd=781nM // 4c9w.pdf (VGH) +4gvm 2.16 2013 6.11 IC50=0.78uM // 4gvm.pdf (LF2) +4iqt 2.60 2013 6.11 IC50=0.78uM // 4iqt.pdf (1FO) +4j1h 2.20 2013 6.11 IC50=0.776uM // 3zlq.pdf (1HJ) +4kao 2.39 2013 6.11 Kd=0.77uM // 4k8a.pdf (KAO) +4li7 2.20 2013 6.11 IC50=0.770uM // 4li6.pdf (1XP) +4m7j 1.95 2014 6.11 Kd=0.781uM // 4m7j.pdf (3-mer) +4mm8 3.31 2013 6.11 Ki=778nM // 4mm4.pdf (RFX) +4no6 3.00 2014 6.11 IC50=780nM // 4nnn.pdf (2M1) +4qw1 2.90 2015 6.11 IC50=0.773uM // 4qux.pdf (BO2) +4s3e 1.35 2015 6.11 IC50=770nM // 4s38.pdf (0CG) +4tqn 1.70 2015 6.11 Kd=0.77uM // 4tqn.pdf (UL4) +5dd9 1.62 2015 6.11 IC50=779nM // 5dd9.pdf (59K) +5f1x 1.90 2016 6.11 Kd=780nM // 5evz.pdf (ATP) +5gid 2.15 2016 6.11 Kd=769.2nM // 5gic.pdf (VDP) +5kax 2.00 2016 6.11 Kd=0.78uM // 5kat.pdf (RHQ) +5kbg 2.80 2016 6.11 Kd=0.78uM // 5kbe.pdf (JZ0) +5nfb 1.59 2017 6.11 Kd=0.77uM // 5nf7.pdf (8VT) +5q0q 2.60 2017 6.11 IC50=0.785uM // 5q0i.pdf (9LD) +5vee 2.50 2017 6.11 IC50=779nM // 5ved.pdf (981) +6aqo 2.64 2018 6.11 Ki=0.77uM // 6aps.pdf (45T) +6b4d 1.20 2018 6.11 Ki=0.78uM // 6b4d.pdf (53X) +6hq3 2.79 2019 6.11 Kd=0.775uM // 6hq3.pdf (CMP) +6hq7 2.46 2019 6.11 Kd=0.769uM // 6hq3.pdf (PCG) +1gag 2.70 2001 6.12 Ki=750nM // 1gag.pdf (13-mer) +1nc1 2.00 2003 6.12 Ki=0.75uM // 1nc1.pdf (MTH) +1o2g 1.58 2003 6.12 Ki=0.76uM // 1o2g.pdf (696) +1uu3 1.70 2004 6.12 IC50=0.75uM // 1uu3.pdf (LY4) +1x8r 1.50 2005 6.12 Ki=750nM // 1x8r.pdf (SC1) +2fgv 1.50 2006 6.12 Kd=760nM // 2fgv.pdf (5-mer) +2kgi NMR 2009 6.12 Kd=0.75uM // 2kgi.pdf (9-mer) +2p2a 2.26 2007 6.12 Ki=0.75uM // 2p2a.pdf (MP9) +2vpp 2.20 2009 6.12 IC50=0.76uM // 2vpp.pdf (GEO) +2wvt 1.80 2010 6.12 Kd=755nM // 2wvs.pdf (FHN) +2z78 2.10 2008 6.12 IC50=0.76uM // 2z4v.pdf (H86) +3pkd 1.47 2011 6.12 IC50=760nM // 3pka.pdf (Y10) +3qfy 2.30 2011 6.12 Ki=0.75uM // 3qfy.pdf (IFM-SO4) +3r2a 3.00 2011 6.12 IC50=0.75uM // 3r29.pdf (RHN) +4aw5 2.33 2012 6.12 IC50=765nM // 4aw5.pdf (30K) +4ayp 0.85 2013 6.12 Kd=755nM // 4ayp.pdf (SMD) +4hp0 1.19 2013 6.12 Kd=0.76uM // 4hp0.pdf (4-mer) +4hzt 1.80 2013 6.12 IC50=0.75uM // 4hzt.pdf (0ZA) +4irx 1.45 2013 6.12 Kd=0.76uM // 4irx.pdf (INS) +4k4j 2.00 2013 6.12 Kd=0.752uM // 4k4j.pdf (1O8) +4l7d 2.25 2014 6.12 IC50=0.75uM // 4l7b.pdf (1VX) +4m7c 2.05 2013 6.12 Kd=0.75uM // 4m7c.pdf (13-mer) +4x34 1.80 2015 6.12 Kd=0.76uM // 4x34.pdf (10-mer) +5aki 1.81 2015 6.12 IC50=0.754uM // 5ai0.pdf (6NF) +5kns 2.79 2017 6.12 Ki=0.75uM // 5kns.pdf (3L7) +5l2o 2.05 2017 6.12 IC50=0.76uM // 5l13.pdf (6ZW) +5lxp 2.07 2016 6.12 IC50=0.76uM // 5lxp.pdf (7AG) +5nvy 2.90 2017 6.12 Kd=760nM // 5nvv.pdf (9B5) +5q1d 1.89 2017 6.12 IC50=0.76uM // 5q0i.pdf (9ND) +6afh 1.65 2018 6.12 Kd=0.75uM // 6af5.pdf (73F) +6ak5 1.70 2019 6.12 Kd=0.75uM // 6aec.pdf (GTP) +6e5x 1.50 2018 6.12 Kd=0.75uM // 6e5x.pdf (15-mer) +6fmj 2.45 2018 6.12 Kd=0.76uM // 6fmi.pdf (DV5) +6h7f 2.26 2018 6.12 Kd=763nM // 6h7f.pdf (FV8) +6j8r 1.58 2019 6.12 Ki=0.76uM // 6j8q.pdf (BHU) +6ugn 1.41 2019 6.12 Ki=763.5nM // 6ugn.pdf (Q77) +1aku 1.90 1998 6.13 Kd=746nM // 1aku.pdf (FMN hq) +2ccu 2.70 2006 6.13 IC50=0.74uM // 2ccu.pdf (2D9) +2uue 2.06 2007 6.13 IC50=0.74uM // 2uue.pdf (MTZ) +2xyr 2.50 2011 6.13 IC50=0.74uM // 2xyq.pdf (SFG) +3fej 2.01 2009 6.13 IC50=0.74uM // 3fei.pdf (CTM) +3g9l 2.20 2009 6.13 Ki=0.74uM // 3g90.pdf (J67) +3ow3 1.90 2010 6.13 IC50=742nM // 3ow3.pdf (SMY) +3sm0 1.57 2012 6.13 Ki=740nM // 3gev.pdf (AEK) +3tn8 2.95 2012 6.13 IC50=0.74uM // 3tn8.pdf (F18) +3zeb 2.20 2013 6.13 IC50=0.74uM // 3zeb.pdf (SV1) +4jlj 2.00 2014 6.13 IC50=745.7nM // 4jlj.pdf (1NM) +4q18 2.00 2014 6.13 Ki=735nM // 4q18.pdf (2XJ) +5alo 2.00 2015 6.13 IC50=0.738uM // 5ai0.pdf (A0J) +5f1c 2.90 2016 6.13 Kd=0.745uM // 5f1c.pdf (ATP) +5svy 1.05 2016 6.13 Kd=0.74uM // 5svi.pdf (11-mer) +6j72 2.20 2019 6.13 Kd=0.74uM // 6j72.pdf (GTP) +2c6k 1.90 2005 6.14 IC50=0.73uM // 2c6k.pdf (DT2) +2c97 2.00 2006 6.14 Kd=0.72uM // 2c97.pdf (JCL) +2fqt 1.79 2006 6.14 Ki=0.72uM // 2fqt.pdf (H1D) +2zym 1.80 2009 6.14 Kd=0.73uM // 2zym.pdf (ACX) +3bti 2.85 2008 6.14 Kd=0.72uM // 3bt9.pdf (BER) +3db6 2.85 2008 6.14 IC50=0.73uM // 3db6.pdf (FRS) +3ig1 2.80 2010 6.14 Kd=0.73uM // 3ig1.pdf (JTH) +3kme 1.85 2009 6.14 Ki=725nM // 3kmc.pdf (Z59) +3pz1 1.95 2011 6.14 IC50=724nM // 3pz1.pdf (3PZ) +3pz2 2.35 2011 6.14 IC50=724nM // 3pz1.pdf (3PZ) +4jj8 2.94 2013 6.14 IC50=0.73uM // 4jj7.pdf (6-mer) +4mk2 1.85 2013 6.14 IC50=0.73uM // 4ln7.pdf (28B) +4pyx 1.80 2015 6.14 Kd=730nM // 4pyx.pdf (V90) +4rt1 1.70 2015 6.14 Kd=0.73uM // 4rt0.pdf (C2E) +4umt 1.98 2014 6.14 IC50=0.72uM // 4umt.pdf (47W) +4zx1 1.50 2015 6.14 Ki=725nM // 4zwx.pdf (5L3) +5ar0 1.90 2016 6.14 Kd=0.72uM // 5aqz.pdf (GB8) +5nk9 1.59 2017 6.14 Kd=724nM // 5njz.pdf (912) +5u49 2.22 2017 6.14 Kd=0.73uM // 5u48.pdf (S2L) +5v9p 3.00 2017 6.14 IC50=727nM // 5v9p.pdf (90S) +5zhm 2.76 2019 6.14 IC50=0.73uM // 5zhj.pdf (9D3) +6rvf 2.07 2019 6.14 Ki=730nM // 6rvf.pdf (KKH) +1bmb 1.80 1998 6.15 IC50=0.7uM // 1bmb.pdf (9-mer) +1cw2 2.00 1999 6.15 IC50=715nM // 1cw2.pdf (HSP) +1e02 2.15 2000 6.15 IC50=0.7uM // 1e02.pdf (UNA) +1h6e 3.60 2001 6.15 Kd=0.7uM // 1h6e.pdf (11-mer) +1tkt 2.60 2004 6.15 IC50=0.71uM // 1tkt.pdf (H12) +1tsl 2.50 1998 6.15 Ki=0.7uM // 1tsl.pdf (A15) +1u0g 1.70 2004 6.15 Ki=0.7uM // 1u0g.pdf (E4P) +1w6r 2.05 2004 6.15 IC50=702nM // 1w6r.pdf (GNT) +1w76 2.30 2004 6.15 IC50=702nM // 1w76.pdf (GNT) +1zs0 1.56 2006 6.15 Ki=700nM // 1zs0.pdf (EIN) +2bz5 1.90 2005 6.15 IC50=0.7uM // 2bz5.pdf (AB4) +2ewy 3.10 2006 6.15 IC50=0.7uM // 2ewy.pdf (DBO) +2gfs 1.75 2006 6.15 IC50=0.7uM // 2gfs.pdf (PQB) +2j3q 2.80 2007 6.15 Kd=0.7uM // 2j3q.pdf (TFL) +2k7l NMR 2009 6.15 Kd=0.7uM // 2k7l.pdf (19-mer) +2mg5 NMR 2014 6.15 Kd=0.7uM // 2mg5.pdf (16-mer) +2n0w NMR 2016 6.15 Kd=0.7uM // 2mwy.pdf (48L) +2r75 1.40 2008 6.15 Kd=714nM // 2r75.pdf (01G) +2wtj 2.10 2009 6.15 IC50=0.7uM // 2wtc.pdf (WTJ) +2xck 2.30 2010 6.15 IC50=713nM // 2xch.pdf (MH4) +2y1g 1.95 2011 6.15 IC50=0.7uM // 2y1d.pdf (FM5) +2y4s 2.10 2011 6.15 Kd=0.7uM // 2y4s.pdf (BCD) +2y9q 1.55 2012 6.15 Kd=0.7uM // 2xrw.pdf (18-mer) +2z4y 2.10 2008 6.15 IC50=0.71uM // 2z4v.pdf (252) +2z9g 1.86 2007 6.15 Ki=0.7uM // 2z94.pdf (BNZ) +2zdz 2.00 2008 6.15 IC50=0.7uM // 2zdz.pdf (310) +3arw 1.50 2011 6.15 Kd=0.7uM // 3arp.pdf (CTI) +3bbt 2.80 2008 6.15 Ki=700nM // 3bbt.pdf (FMM) +3bh3 2.10 2008 6.15 Ki=0.7uM // 3bh3.pdf (PNH) +3ce0 2.80 2008 6.15 Kd=0.7uM // 3c49.pdf (P34) +3fpd 2.40 2009 6.15 IC50=0.7uM // 3fpd.pdf (Q4A) +3ktr 1.70 2010 6.15 Kd=0.7uM // 3ktr.pdf (17-mer) +3l3x 1.55 2010 6.15 IC50=0.71uM // 3l3x.pdf (12-mer) +3lkz 2.00 2010 6.15 IC50=0.7uM // 3lkz.pdf (SFG) +3osw 2.55 2011 6.15 IC50=0.7uM // 3osi.pdf (XDI) +3qxd 2.30 2011 6.15 Kd=0.7uM // 3qxa.pdf (15-mer) +3r7b 1.80 2011 6.15 IC50=710nM // 3r5j.pdf (5-mer) +3r7n 2.33 2011 6.15 IC50=710nM // 3r5j.pdf (5-mer) +3rm8 1.80 2011 6.15 IC50=0.7uM // 3rm4.pdf (RM8) +3usn NMR 1999 6.15 Ki=710nM // 3usn.pdf (ATT) +3v4x 1.95 2012 6.15 Ki=700nM // 3v4x.pdf (F24) +3v6r 2.60 2012 6.15 IC50=709nM // 3v6r.pdf (CQQ) +4exh 2.00 2012 6.15 Ki=712nM // 4exh.pdf (6-mer) +4f6u 2.10 2013 6.15 Kd=0.70uM // 4f6s.pdf (0SR) +4hnf 2.07 2012 6.15 IC50=711nM // 4hnf.pdf (16W) +4kzl 2.00 2013 6.15 IC50=700nM // 4bs4.pdf (20D) +4mpc 1.70 2014 6.15 Kd=711nM // 4mp2.pdf (PV2) +4msl 2.70 2014 6.15 Kd=0.70uM // 4msl.pdf (2ET) +4p4j 1.66 2015 6.15 IC50=700nM // 4p44.pdf (2H9) +4r5v 2.10 2014 6.15 Ki=0.7uM // 4r5t.pdf (R5V) +4utn 3.00 2014 6.15 Kd=0.71uM // 4utn.pdf (9-mer) +4utr 2.90 2014 6.15 Kd=0.70uM // 4utn.pdf (9-mer) +5a54 2.63 2016 6.15 IC50=0.7uM // 5a3x.pdf (5PW) +5agj 2.00 2015 6.15 Kd=0.7uM // 5agi.pdf (ANZ) +5dit 2.25 2015 6.15 Ki=0.7uM // 5dit.pdf (5B8) +5etp 1.05 2016 6.15 Kd=0.7uM // 5etk.pdf (5RZ) +5fah 1.10 2016 6.15 IC50=0.7uM // 5fah.pdf (5VT) +5ftg 1.45 2016 6.15 Kd=0.7uM // 5ftg.pdf (NBR) +5k4z 1.64 2016 6.15 Kd=0.7uM // 5k4x.pdf (6Q8) +5l0c 3.10 2016 6.15 Kd=0.7uM // 5l0c.pdf (PIO) +5lub 2.10 2017 6.15 IC50=0.7uM // 5lu8.pdf (3Y7) +5lyw 1.69 2017 6.15 IC50=0.7uM // 5lyw.pdf (7BH) +5nqe 2.71 2017 6.15 IC50=0.70uM // 5nqe.pdf (94Z) +5nwc 1.50 2018 6.15 IC50=700nM // 5nsx.pdf (9CE) +5uq9 3.00 2018 6.15 IC50~700nM // 5uq9.pdf (8HS) +5v41 2.05 2017 6.15 IC50=0.71uM // 5v3w.pdf (J24) +5wkl 1.85 2018 6.15 IC50=0.7uM // 5wkj.pdf (AVY/B3J) +5wxh 1.30 2017 6.15 Kd=0.7uM // 5wxg.pdf (7-mer) +5xvf 2.66 2018 6.15 Ki=0.710uM // 5xva.pdf (8FR) +6aec 1.72 2019 6.15 Kd=0.71uM // 6aec.pdf (ATP) +6aej 2.80 2019 6.15 IC50=0.7uM // 6aej.pdf (7YC) +6eq3 1.80 2018 6.15 Kd=0.7uM // 6eq2.pdf (BU5) +6g98 2.47 2018 6.15 Kd=710nM // 6fe0.pdf (ER5) +6guk 1.30 2018 6.15 Kd=715nM // 6gu2.pdf (FC8) +6mu3 2.33 2018 6.15 Kd=0.7uM // 1zls.pdf (4-mer) +6oie 2.08 2019 6.15 Kd=0.7uM // 6oie.pdf (19-mer) +6p7p 1.67 2019 6.15 Kd=0.7uM // 6p7p.pdf (3-mer) +6qra 1.71 2019 6.15 Kd=710nM // 6qra.pdf (JDK) +1ppc 1.80 1994 6.16 Ki=0.69uM // 1ppc.pdf (MID) +2e99 2.00 2007 6.16 IC50=0.69uM // 2e8t.pdf (B08) +2evm 1.70 2006 6.16 IC50=0.693uM // 2evm.pdf (FC2) +2i4j 2.10 2007 6.16 Kd=684.8nM // 2i4j.pdf (DRJ) +3fnu 3.00 2009 6.16 IC50=0.69uM // 3fnt.pdf (006) +3lpg 2.42 2010 6.16 Ki=684nM // 3k4d.pdf (Z78) +3m89 2.00 2010 6.16 Kd=0.69uM // 3m89.pdf (GSP) +4b6c 2.20 2013 6.16 IC50=0.69uM // 4b6c.pdf (B5U) +4ktu 1.35 2014 6.16 Kd=0.685uM // 4kts.pdf (14-mer) +4mse 2.81 2014 6.16 Ki=0.69uM // 4lkq.pdf (2ZU) +4o04 1.82 2014 6.16 Ki=0.69uM // 4o04.pdf (2Q8) +4o37 1.40 2014 6.16 Kd=694nM // 4o37.pdf (15-mer) +4rhu 2.57 2015 6.16 Ki=0.69uM // 4rht.pdf (45T-3QE) +4zro 2.06 2015 6.16 IC50=0.69uM // 4zro.pdf (5-mer) +5f2k 1.60 2015 6.16 Kd=697nM // 5f2k.pdf (SAH) +5h0h 1.72 2017 6.16 IC50=686nM // 5h09.pdf (OOV) +5nwi 2.35 2017 6.16 Kd=0.69uM // 5nwi.pdf (5-mer) +5z1s 1.42 2019 6.16 IC50=0.69uM // 5z1r.pdf (EFM) +6h4u 2.21 2019 6.16 IC50=0.693uM // 6h4o.pdf (FO2) +6md4 2.24 2019 6.16 Kd=0.69uM // 5ugm.pdf (BRL) +6mkq 1.90 2019 6.16 Kd=0.686uM // 6mkq.pdf (NXL) +6ugp 1.31 2019 6.16 Ki=685.5nM // 6ugn.pdf (Q7A) +1a9q 2.00 1998 6.17 Kd=0.68uM // 1a9q.pdf (HPA) +1d6v 2.00 2000 6.17 Kd=670nM // 1d6v.pdf (HOP) +1k1o 2.00 2001 6.17 Ki=675nM // 1k1o.pdf (IGN) +1ndy 2.00 2003 6.17 Ki=680nM // 1ndy.pdf (FR3) +1okv 2.40 2003 6.17 IC50=0.68uM // 1okv.pdf (6-mer) +1shd 2.00 1995 6.17 IC50=0.67uM // 1shd.pdf (5-mer) +1sle 2.00 1996 6.17 Kd=670nM // 1sle.pdf (8-mer) +1yc1 1.70 2005 6.17 Kd=680nM // 1yc1.pdf (4BC) +2kce 2.20 1997 6.17 Ki=0.67uM // 2kce.pdf (D16) +2va6 2.50 2007 6.17 IC50=0.67uM // 2va5.pdf (H24) +3bkl 2.18 2008 6.17 Ki=0.679uM // 3bkk.pdf (KAW) +3hk1 1.70 2009 6.17 Ki=0.67uM // 3hk1.pdf (B64) +3hp2 2.15 2009 6.17 IC50=0.68uM // 3hp2.pdf (P36) +3mn8 2.70 2010 6.17 Ki=0.67uM // 3mn8.pdf (GEM) +3oik 1.50 2011 6.17 Ki=680nM // 3oik.pdf (WZB) +3owl 2.10 2010 6.17 IC50=670nM // 3owj.pdf (19E) +4aq4 1.80 2012 6.17 Kd=0.68uM // 4aq4.pdf (G3P) +4b9k 2.00 2012 6.17 Ki=0.67uM // 4b95.pdf (TG0) +4bpi 1.98 2014 6.17 IC50=670nM // 4bpi.pdf (19-mer) +4c68 1.38 2014 6.17 IC50=0.68uM // 4c68.pdf (EN5) +4dfl 1.98 2012 6.17 IC50=0.67uM // 4dfl.pdf (0K0) +4fht 2.15 2013 6.17 Kd=0.67uM // 4fht.pdf (DHB) +4ikt 1.60 2013 6.17 IC50=0.67uM // 4ikr.pdf (TFV) +4ju6 2.20 2013 6.17 IC50=0.67uM // 4ju3.pdf (1O6) +4ju7 2.20 2013 6.17 IC50=0.67uM // 4ju3.pdf (1O6) +4pfu 2.05 2014 6.17 Kd=0.67uM // 4pft.pdf (MAB) +4pn1 2.80 2014 6.17 Kd=0.68uM // 4pn1.pdf (18-mer) +5ddf 1.66 2015 6.17 IC50=674nM // 5dd9.pdf (5A1) +5fnt 1.79 2016 6.17 Kd=0.67uM // 5fnq.pdf (0PL) +5twg 2.30 2017 6.17 Kd=0.68uM // 5twg.pdf (15-mer) +5tzh 1.60 2017 6.17 IC50=0.679uM // 5tz3.pdf (7OP) +5wdl 2.63 2018 6.17 Ki=683nM // 5wdk.pdf (R33) +5xn3 1.34 2017 6.17 Kd=671nM // 5xn3.pdf (8-mer) +6apw 2.61 2018 6.17 Ki=0.67uM // 6apw.pdf (BTV) +6dya 2.56 2019 6.17 Kd=681nM // 6dy7.pdf (HHM) +6h1h 1.54 2018 6.17 IC50=0.67uM // 6h1h.pdf (FJE) +6iil 2.20 2018 6.17 IC50=0.68uM // 6iik.pdf (A8F) +6pi7 2.80 2019 6.17 Kd=0.68uM // 6pi7.pdf (16-mer) +6r8l 1.64 2019 6.17 Kd=0.670uM // 6r8l.pdf (JUZ) +6s88 1.59 2019 6.17 IC50=0.67uM // 6s43.pdf (L0K) +1ke9 2.00 2002 6.18 IC50=660nM // 1ke9.pdf (LS5) +1qf4 2.20 1999 6.18 IC50=0.665uM // 1qf4.pdf (RPD) +1xhy 1.85 2005 6.18 Ki=662nM // 1xhy.pdf (KAI) +2c3j 2.10 2005 6.18 Ki=0.659uM // 2c3j.pdf (DBQ) +2qhm 2.00 2008 6.18 Kd=660nM // 2qhm.pdf (7CS) +2vti 2.00 2008 6.18 IC50=660nM // 2vta.pdf (LZ3) +3amb 2.25 2011 6.18 Ki=0.66uM // 3ama.pdf (VX6) +3c8a 1.52 2008 6.18 Ki=660nM // 3c88.pdf (5-mer) +3eu7 2.20 2009 6.18 Kd=0.66uM // 3eu7.pdf (19-mer) +3w9r 1.90 2014 6.18 Kd=0.66uM // 3w9r.pdf (A8S) +3wff 2.05 2013 6.18 IC50=660nM // 3wff.pdf (WFF) +4nmx 1.85 2013 6.18 Kd=0.66uM // 4nmx.pdf (15-mer) +4q6e 1.12 2014 6.18 Kd=0.667uM // 4q6d.pdf (KR5) +4qwl 2.60 2015 6.18 IC50=0.661uM // 4qux.pdf (3BV) +5km1 1.65 2017 6.18 Kd=0.663uM // 5kly.pdf (5GP) +5l3e 2.80 2016 6.18 Kd=660nM // 5l3e.pdf (E11) +5nwg 1.40 2018 6.18 IC50=660nM // 5nsx.pdf (9CB) +5wou 1.55 2018 6.18 Kd=664nM // 5wou.pdf (8-mer) +1d4t 1.10 1999 6.19 Kd=650nM // 1d4t.pdf (11-mer) +1dx6 2.30 2000 6.19 IC50=652nM // 1dx6.pdf (GNT) +1f92 2.60 2001 6.19 Ki=0.64uM // 1f92.pdf (UKP) +1iy7 2.00 2003 6.19 Ki=0.64uM // 1iy7.pdf (CXA) +1tpz 2.00 2004 6.19 Kd=0.64uM // 1tpz.pdf (GDP) +1tq4 1.95 2004 6.19 Kd=0.64uM // 1tq4.pdf (GDP) +1v2k 2.00 2004 6.19 Ki=0.65uM // 1v2k.pdf (ZEN) +2bt9 0.94 2005 6.19 Kd=0.64uM // 2bt9.pdf (MFU) +2o65 2.85 2007 6.19 IC50=0.65uM // 2o3p.pdf (MYF) +2p98 1.70 2007 6.19 IC50=0.64uM // 2p98.pdf (YE7) +2qbu 2.10 2008 6.19 Kd=0.645uM // 2qbu.pdf (SAH) +2qyl 1.95 2008 6.19 IC50=0.65uM // 2qyk.pdf (NPV) +2xd6 2.20 2010 6.19 IC50=0.65uM // 2xd6.pdf (XD6) +3dwb 2.38 2008 6.19 IC50=0.65uM // 3dwb.pdf (RDF) +3fr4 2.16 2009 6.19 IC50=0.65uM // 3fr2.pdf (F8A) +3qtw 1.85 2012 6.19 IC50=0.65uM // 3qqk.pdf (X3A) +3u5l 1.39 2011 6.19 Kd=0.64uM // 3u5l.pdf (08K) +3v8s 2.29 2012 6.19 IC50=0.65uM // 3v8s.pdf (0HD) +3vjs 1.93 2012 6.19 IC50=0.64uM // 3vjs.pdf (10S) +3zcw 1.69 2013 6.19 Kd=0.65uM // 3zcw.pdf (4A2) +4dma 2.30 2012 6.19 Kd=0.65uM // 4dm6.pdf (15-mer) +4i4f 1.75 2013 6.19 IC50=0.64uM // 4i4e.pdf (1BR) +4olc 2.60 2014 6.19 IC50=0.64uM // 4olc.pdf (DCD) +4r8y 1.90 2014 6.19 Ki=0.64uM // 4r8y.pdf (3KO) +4umu 2.02 2014 6.19 IC50=0.65uM // 4umt.pdf (0V0) +4wrb 1.81 2015 6.19 Ki=0.65uM // 4wr8.pdf (3TW) +4zx5 1.95 2016 6.19 Ki=0.64uM // 4zw3.pdf (4TM) +5aiv 2.04 2015 6.19 Kd=0.65uM // 5ais.pdf (M1W) +5c84 2.36 2015 6.19 IC50=0.64uM // 5c0k.pdf (4YL) +5l2t 2.37 2016 6.19 Kd=650nM // 5l2i.pdf (6ZZ) +5n1v 2.52 2017 6.19 IC50=0.64uM // 5n1v.pdf (8GQ) +5nvc 1.60 2018 6.19 IC50=650nM // 5nsx.pdf (9AN) +5svx 1.56 2016 6.19 Kd=0.64uM // 5svi.pdf (11-mer) +5u0z 2.29 2017 6.19 Kd=0.65uM // 5u0v.pdf (7PM) +6c91 2.90 2018 6.19 Kd=0.65uM // 5vyy.pdf (EQD) +6fu4 2.45 2018 6.19 Kd=639nM // 6fu4.pdf (HSM) +6imo 1.55 2019 6.19 IC50=0.65uM // 6im6.pdf (AJL) +1jif 1.60 2002 6.20 Kd=630nM // 1jif.pdf (BLM) +1owe 1.60 2003 6.20 Ki=631nM // 1owe.pdf (675) +1sqt 1.90 2004 6.20 Ki=0.63uM // 1sqt.pdf (UI3) +1tl3 2.80 2004 6.20 IC50=0.63uM // 1tl3.pdf (H20) +1wbs 1.80 2005 6.20 IC50=0.63uM // 1wbs.pdf (LI2) +2aj8 2.11 2006 6.20 Ki=638nM // 2aj8.pdf (SC3) +2gmv 2.30 2007 6.20 IC50=0.63uM // 2gmv.pdf (UN8) +2osm 1.60 2008 6.20 Ki=0.631uM // 2osf.pdf (HTS) +2qrp 1.86 2008 6.20 Ki=0.63uM // 2qrg.pdf (S06) +2won 2.80 2010 6.20 Kd=624nM // 2wom.pdf (ZZE) +2xto 2.80 2010 6.20 Kd=630nM // 2xtm.pdf (GDP) +3fzt 1.95 2009 6.20 IC50=637nM // 3fzp.pdf (4JZ) +3h0s 2.43 2010 6.20 IC50=634nM // 3h0j.pdf (B38) +3nf3 2.40 2010 6.20 Ki=638.1nM // 3nf3.pdf (8-mer) +3p9t 2.02 2011 6.20 Kd=0.63uM // 3p9t.pdf (TCL) +4ad2 2.10 2012 6.20 Kd=625nM // 4acz.pdf (GLC-IFM) +4b72 1.60 2013 6.20 IC50=0.63uM // 4b70.pdf (2FB) +4bw4 1.67 2013 6.20 IC50=0.63uM // 4bw1.pdf (9B6) +4gw6 2.65 2013 6.20 IC50=0.63uM // 4gvm.pdf (LF2) +4is6 2.50 2013 6.20 IC50=627nM // 4is6.pdf (16-mer) +4jvq 2.40 2014 6.20 IC50=0.63uM // 4jvq.pdf (1ML) +4k6i 2.10 2013 6.20 Kd=0.629uM // 4k4j.pdf (9RA) +4ufi 2.40 2015 6.20 Ki=630nM // 4ufh.pdf (AGK) +5gub 1.78 2017 6.20 IC50=0.635uM // 5gub.pdf (2-mer) +5ukl 2.15 2017 6.20 IC50=0.63uM // 5ukk.pdf (SIX) +5z1t 1.42 2019 6.20 IC50=0.63uM // 5z1r.pdf (EFN) +6afi 1.65 2018 6.20 Kd=0.63uM // 6af5.pdf (73D) +6aom 2.87 2017 6.20 Kd=0.63uM // 6aol.pdf (VC5) +6eea 1.63 2018 6.20 Ki=0.63uM // 6ebe.pdf (J3V) +6p8y 2.31 2019 6.20 IC50=0.638uM // 6p8w.pdf (O5Y) +6qho 2.70 2019 6.20 IC50=631nM // 6qft.pdf (J3H) +6s55 2.09 2019 6.20 IC50=631nM // 6s55.pdf (KW5) +1aht 1.60 1996 6.21 Ki=0.62uM // 1aht.pdf (APA) +1b3h 2.00 1998 6.21 Kd=0.62uM // 1b3h.pdf (3-mer) +1njf 2.30 2003 6.21 Kd=0.62uM // 1njf.pdf (AGS) +2b17 2.71 2005 6.21 Ki=0.62uM // 2b17.pdf (DIF) +2uzl 2.40 2007 6.21 IC50=0.61uM // 2uzb.pdf (C94) +2ykj 1.46 2011 6.21 IC50=0.61uM // 2yjw.pdf (YKJ) +2zm3 2.50 2008 6.21 Kd=0.614uM // 2zm3.pdf (575) +3are 2.80 2011 6.21 Kd=617nM // 3arb.pdf (4GH) +3bun 2.00 2008 6.21 Kd=0.61uM // 3bum.pdf (13-mer) +3dgn 2.70 2009 6.21 Kd=620nM // 3dgl.pdf (ADP) +3hlo 1.60 2011 6.21 Kd=0.61uM // 3fsm.pdf (2NC) +3i7i 2.21 2009 6.21 IC50=620nM // 3i7g.pdf (518) +3lmp 1.90 2010 6.21 IC50=0.62uM // 3lmp.pdf (CEK) +3m55 1.55 2010 6.21 Kd=0.62uM // 3m53.pdf (11-mer) +3n0h 1.92 2011 6.21 Ki=617nM // 3n0h.pdf (TOP) +3pkb 1.25 2011 6.21 IC50=620nM // 3pka.pdf (Y16) +3q4j 2.30 2011 6.21 Kd=613nM // 3q4j.pdf (6-mer) +3rx8 2.56 2011 6.21 Ki=610nM // 3rx5.pdf (9MR) +3s8n 1.71 2011 6.21 Kd=0.62uM // 3ov1.pdf (5-mer) +3sug 1.80 2012 6.21 Ki=620nM // 3su0.pdf (SUE) +3vid 2.30 2012 6.21 IC50=620nM // 3vid.pdf (4TT) +3wiy 2.15 2013 6.21 IC50=0.61uM // 3wix.pdf (LC6) +4bgm 2.40 2014 6.21 IC50=0.61uM // 4bg1.pdf (DLT) +4cg9 1.83 2014 6.21 Kd=0.62uM // 4cg8.pdf (GQG) +4deh 2.00 2012 6.21 IC50=612nM // 4deg.pdf (0JK) +4eyj 2.10 2012 6.21 IC50=620nM // 4eyj.pdf (N61) +4hmh 2.30 2012 6.21 IC50=0.62uM // 4hki.pdf (F94) +4ht6 1.90 2013 6.21 Kd=620nM // 4ht6.pdf (11-mer) +4i0d 1.91 2013 6.21 IC50=0.61uM // 4i0d.pdf (1B7) +4ir5 1.70 2013 6.21 IC50=0.61uM // 4ir3.pdf (IR5) +4jwr 2.35 2013 6.21 IC50=0.61uM // 4jv7.pdf (1MY) +4lp9 1.35 2014 6.21 IC50=0.62uM // 4lp9.pdf (7-mer) +4mul 1.75 2014 6.21 Kd=610nM // 4mq6.pdf (2DW) +4ymb 1.93 2015 6.21 Ki=0.62uM // 4yma.pdf (4E7) +4z6h 1.80 2015 6.21 Kd=612nM // 4z6h.pdf (4L2) +5en3 1.25 2016 6.21 Kd=620nM // 5en3.pdf (7LU) +5fqv 1.74 2016 6.21 IC50=610nM // 5fqp.pdf (VQI) +5gjg 2.61 2016 6.21 IC50=610nM // 5gjd.pdf (6V5) +5h5r 1.20 2016 6.21 Kd=0.61uM // 5h5q.pdf (15-mer) +5ktu 1.38 2016 6.21 IC50=0.62uM // 5ktu.pdf (6XB) +5m53 1.90 2016 6.21 IC50=0.62uM // 5m51.pdf (7GJ) +5ou3 1.60 2018 6.21 Ki=0.61uM // 5ou1.pdf (AUN) +5ttf 1.72 2016 6.21 Kd=610nM // 5ttf.pdf (7KZ) +5ukk 2.60 2017 6.21 IC50=0.61uM // 5ukk.pdf (8DJ) +5uqx 2.23 2017 6.21 IC50=0.61uM // 5uqv.pdf (8JP) +5v7t 2.30 2017 6.21 IC50=610nM // 5v7t.pdf (91V) +5vyy 1.79 2018 6.21 Kd=0.62uM // 5vyy.pdf (9QY) +5wik 2.60 2018 6.21 Kd=620nM // 5wij.pdf (584) +5y8z 1.84 2018 6.21 IC50=0.62uM // 5y8c.pdf (8Q3) +5ygf 1.70 2018 6.21 Kd=0.62uM // 5ygd.pdf (9-mer) +6h4v 2.15 2019 6.21 IC50=0.613uM // 6h4o.pdf (FQN) +1bqn 3.30 1999 6.22 IC50=0.60uM // 1bqn.pdf (HBY) +1fbm 2.70 2000 6.22 Kd=0.6uM // 1fbm.pdf (RTL) +1fig 3.00 1994 6.22 Ki=0.6uM // 1fig.pdf (TSA) +1gi6 1.49 2002 6.22 Ki=0.60uM // 1gi6.pdf (124) +1ka7 NMR 2001 6.22 Kd=0.60uM // 1ka7.pdf (12-mer) +1l8g 2.50 2002 6.22 Ki=0.6uM // 1l8g.pdf (DBD) +1xb7 2.50 2004 6.22 Kd=0.6uM // 1xb7.pdf (12-mer) +2b53 2.00 2005 6.22 IC50=0.6uM // 2b53.pdf (D23) +2g6p 1.90 2006 6.22 IC50=0.6uM // 2g6p.pdf (HM2) +2k1q NMR 2009 6.22 Ki=0.6uM // 2k1q.pdf (5-mer) +2n0u NMR 2016 6.22 Kd=0.6uM // 2mwy.pdf (48M) +2o7e 1.75 2007 6.22 Ki=0.6uM // 2o78.pdf (PMI) +2r3o 1.80 2008 6.22 IC50=600nM // 2r3f.pdf (2SC) +2viz 1.60 2008 6.22 IC50=605nM // 2viy.pdf (VG4) +2xda 1.85 2010 6.22 Ki=0.6uM // 2xd9.pdf (JPS) +2y07 2.40 2011 6.22 Kd=0.6uM // 2xzq.pdf (12-mer) +2ye9 2.20 2011 6.22 IC50=0.6uM // 2ye9.pdf (2D4) +2ze1 2.20 2008 6.22 IC50=0.6uM // 2zdz.pdf (411) +3acl 2.35 2010 6.22 Kd=0.6uM // 3acl.pdf (3F1) +3dxj 3.00 2008 6.22 Kd=0.6uM // 3dxj.pdf (NE6) +3e9i 2.20 2009 6.22 Ki=0.6uM // 3e9h.pdf (XAH) +3g2s 1.70 2009 6.22 Kd=0.6uM // 3g2s.pdf (13-mer) +3h0w 1.81 2009 6.22 IC50=600nM // 3h0v.pdf (N8M) +3hvc 2.10 2009 6.22 IC50=600nM // 3hvc.pdf (GG5) +3ip5 1.35 2010 6.22 Kd=0.6uM // 3ip5.pdf (ALA) +3ipa 1.55 2010 6.22 Kd=0.6uM // 3ip5.pdf (ALA) +3l5f 1.70 2010 6.22 IC50=605nM // 3l58.pdf (BDX) +3lpp 2.15 2010 6.22 Ki=0.60uM // 3lpp.pdf (KTL) +3o0g 1.95 2011 6.22 Ki=0.6uM // 3o0g.pdf (3O0) +3p2e 1.68 2010 6.22 Kd=0.6uM // 3p2e.pdf (SAH) +3pb3 1.90 2010 6.22 Kd=0.6uM // 3p2e.pdf (SAH) +3pd9 2.10 2010 6.22 Ki=600nM // 3pd8.pdf (HA5) +3s1y 1.40 2011 6.22 IC50=0.6uM // 3s1y.pdf (S1Y) +3s9z 1.79 2012 6.22 IC50=0.6uM // 3s9i.pdf (I92) +4anq 1.76 2013 6.22 IC50=605nM // 2yfx.pdf (VGH) +4b14 1.50 2012 6.22 IC50=0.60uM // 4b10.pdf (4XB) +4bqg 1.90 2013 6.22 Kd=0.60uM // 4bqg.pdf (50Q) +4dwk 3.00 2013 6.22 IC50=0.6uM // 2ypu.pdf (MGK) +4e5d 2.20 2012 6.22 IC50=0.6uM // 4e5d.pdf (0NJ) +4j5b 2.01 2014 6.22 IC50=0.6uM // 4j58.pdf (6B4) +4kxl 1.69 2014 6.22 Kd=0.6uM // 4kxl.pdf (6C6) +4m0e 2.00 2013 6.22 Ki=0.6uM // 4m0e.pdf (1YL) +4mdn 1.91 2013 6.22 Ki=0.6uM // 4mdn.pdf (Y30) +4mjo 2.40 2013 6.22 Kd=0.60uM // 4mjo.pdf (2C1) +4nja 2.20 2014 6.22 Kd=600nM // 4nj9.pdf (2M9) +4yv5 1.90 2015 6.22 Kd=0.6uM // 4yv5.pdf (SVR) +5bsk 2.61 2015 6.22 Ki=0.6uM // 5brn.pdf (4X7) +5u69 1.28 2017 6.22 Ki=600nM // 5u69.pdf (LQD) +6aud 2.02 2017 6.22 IC50=0.596uM // 6aud.pdf (BWY) +6e8x 1.60 2019 6.22 Kd=605nM // 6e8p.pdf (J0A) +6eiz 1.85 2018 6.22 Ki=0.6uM // 6eiz.pdf (FOH) +6gjn 1.70 2018 6.22 Kd=0.6uM // 6gjn.pdf (F0Q) +6hbn 1.59 2019 6.22 IC50=607nM // 6hbn.pdf (FXB) +6hgi 1.52 2019 6.22 Kd=0.6uM // 6hgd.pdf (C0R) +6m8w 1.10 2018 6.22 Ki=600nM // 1kdv.pdf (4-mer) +1m7d 2.30 2003 6.23 Kd=0.59uM // 1m7d.pdf (3-mer) +1pmu 2.70 2003 6.23 IC50=590nM // 1pmu.pdf (9HP) +2e98 1.90 2007 6.23 IC50=0.59uM // 2e8t.pdf (B29) +2qu3 2.00 2008 6.23 IC50=0.59uM // 2qu2.pdf (462) +3dv1 2.10 2009 6.23 IC50=0.59uM // 3dv1.pdf (AR9) +3fr2 2.20 2009 6.23 IC50=0.59uM // 3fr2.pdf (8CA) +3okv 1.45 2011 6.23 Ki=590nM // 3okv.pdf (VZ4) +3ro4 2.60 2011 6.23 IC50=0.59uM // 3ro4.pdf (LJ9) +3s3v 1.53 2011 6.23 Ki=593nM // 3n0h.pdf (TOP) +3wzq 1.70 2015 6.23 Kd=0.59uM // 3wzn.pdf (ZOF) +4ikr 1.78 2013 6.23 IC50=0.59uM // 4ikr.pdf (PVP) +4kii 1.85 2013 6.23 Kd=0.59uM // 4kii.pdf (RHL) +4l2f 2.05 2013 6.23 IC50=595nM // 4bs4.pdf (1V3) +4u0x 2.03 2014 6.23 Kd=590nM // 4u0x.pdf (ZXM) +4w9j 2.20 2014 6.23 Kd=0.588uM // 4w9c.pdf (3JH) +4wr8 2.60 2015 6.23 Ki=0.59uM // 4wr8.pdf (3TX) +5dif 2.09 2015 6.23 Kd=590nM // 5dh9.pdf (15-mer) +5ett 1.55 2016 6.23 Kd=0.59uM // 5etk.pdf (5RY) +5gmv 2.25 2017 6.23 Kd=0.59uM // 5gmv.pdf (8-mer) +5hu0 1.83 2016 6.23 Ki=595nM // 5htz.pdf (66H) +5huw 1.95 2016 6.23 Kd=588.2nM // 5huw.pdf (12-mer) +5l3g 3.10 2016 6.23 Kd=594nM // 5l3e.pdf (11-mer) +5wa8 1.30 2017 6.23 Kd=0.587uM // 5kly.pdf (9ZA) +5y12 1.75 2018 6.23 Ki=0.59uM // 5y0f.pdf (8JX) +6g9f 2.35 2019 6.23 IC50=0.59uM // 6g9f.pdf (NXL) +6hv4 3.00 2019 6.23 IC50=590nM // 6htb.pdf (GQK) +6mo0 2.70 2019 6.23 IC50=0.59uM // 6mo0.pdf (JVJ) +6qr4 1.52 2019 6.23 Kd=0.59uM // 6qr4.pdf (JD8) +1hnn 2.40 2001 6.24 Ki=0.58uM // 1hnn.pdf (SKF) +1tow 2.00 2004 6.24 IC50=0.57uM // 1tow.pdf (CRZ) +1xn0 2.31 2004 6.24 IC50=0.57uM // 1xn0.pdf (ROL) +1ym1 1.12 2005 6.24 Ki=0.578uM // 1ym1.pdf (SM2) +2fai 2.10 2006 6.24 Ki=570nM // 2fai.pdf (459) +2fix 3.50 2006 6.24 IC50=0.57uM // 2fix.pdf (870) +2gg3 1.45 2006 6.24 IC50=0.58uM // 2gg0.pdf (U13) +2qyn 1.57 2008 6.24 IC50=0.57uM // 2qyk.pdf (NPV) +2vx0 2.10 2008 6.24 IC50=0.58uM // 2vx0.pdf (7X7) +3fqh 2.26 2009 6.24 IC50=0.57uM // 3fqe.pdf (057) +3iu8 1.85 2010 6.24 IC50=0.58uM // 3iu7.pdf (T03) +3o8h 1.90 2010 6.24 IC50=580nM // 3o8g.pdf (O8H) +3ryw 2.90 2012 6.24 Ki=570nM // 3rbm.pdf (K9H) +3vh9 1.29 2012 6.24 Ki=0.58uM // 3vh9.pdf (HQY) +3waw 1.95 2013 6.24 IC50=580nM // 3wav.pdf (DWW) +3wd2 2.20 2013 6.24 IC50=0.58uM // 3wd0.pdf (A1L) +4iqu 2.40 2013 6.24 IC50=0.58uM // 4iqt.pdf (1FQ) +4s3f 1.70 2015 6.24 IC50=580nM // 4s38.pdf (43W) +4z22 2.62 2016 6.24 IC50=0.57uM // 4z22.pdf (4KG) +5ais 1.85 2015 6.24 Kd=0.57uM // 5ais.pdf (CWC) +5ajv 3.01 2015 6.24 IC50=0.575uM // 5ajv.pdf (8R2) +5etv 1.72 2016 6.24 Kd=0.57uM // 5etk.pdf (5RZ) +5lwd 1.23 2016 6.24 Kd=0.57uM // 5lif.pdf (79E) +5mat 2.07 2017 6.24 IC50=0.58uM // 5mat.pdf (7KJ) +5q1i 1.95 2017 6.24 IC50=0.57uM // 5q0i.pdf (9O1) +5ybe 2.11 2017 6.24 Kd=0.58uM // 5ybe.pdf (19-mer) +6ar4 1.69 2018 6.24 IC50=0.573uM // 6ar4.pdf (BQA) +6bil 2.40 2018 6.24 IC50=0.58uM // 6bij.pdf (13-mer) +6eir 2.40 2018 6.24 Ki=575nM // 6eif.pdf (B6H) +6fjm 2.10 2018 6.24 Kd=576nM // 6fii.pdf (DKN) +6hh3 1.82 2018 6.24 Ki=0.58uM // 6g1p.pdf (A1R) +6i61 1.65 2019 6.24 Kd=569.0nM // 6i61.pdf (H3W) +6q9w 1.55 2019 6.24 IC50=580nM // 6q96.pdf (HRT) +6qs5 1.96 2019 6.24 IC50=0.57uM // 4dgm.pdf (0JW) +1gnm 2.30 1996 6.25 Ki=560nM // 1gnm.pdf (U0E) +1ke5 2.20 2002 6.25 IC50=560nM // 1ke5.pdf (LS1) +1wzy 2.50 2005 6.25 IC50=0.56uM // 1wzy.pdf (F29) +1ykr 1.80 2006 6.25 IC50=0.56uM // 1ykr.pdf (628) +1zky 2.25 2006 6.25 Ki=560nM // 1zky.pdf (689) +2o4z 2.10 2007 6.25 Ki=566nM // 2o4z.pdf (HSW) +2q93 1.60 2008 6.25 IC50=0.56uM // 2q92.pdf (B21) +2zdn 1.98 2008 6.25 Kd=562nM // 2zdk.pdf (49U) +3ans 1.98 2011 6.25 IC50=565nM // 3ans.pdf (S38) +3q5h 2.16 2011 6.25 IC50=0.56uM // 3q5h.pdf (RX6) +3rf4 1.80 2011 6.25 Ki=0.56uM // 3rf4.pdf (FUN) +3th8 2.11 2012 6.25 IC50=560nM // 3th8.pdf (TH9) +3wf9 2.04 2014 6.25 IC50=567nM // 3we4.pdf (FS7) +3wqm 2.10 2014 6.25 Kd=560nM // 3wqm.pdf (B29) +4bcp 2.26 2013 6.25 Ki=568nM // 4bcg.pdf (T3C) +4c35 2.19 2013 6.25 IC50=0.56uM // 4c33.pdf (NU3) +4ib5 2.20 2013 6.25 Kd=559.67nM // 4ib5.pdf (13-mer) +4inh 1.70 2013 6.25 Ki=0.56uM // 4imq.pdf (4-mer) +4m3e 2.11 2014 6.25 IC50=0.56uM // 4m3b.pdf (2B3) +4mcc 1.95 2013 6.25 IC50=0.56uM // 4mcb.pdf (21X) +4r3b 1.37 2015 6.25 Ki=0.56uM // 4r3b.pdf (3GE) +4y29 1.98 2015 6.25 IC50=566nM // 4y29.pdf (CTI) +5id1 2.49 2016 6.25 Kd=560nM // 5id1.pdf (12-mer) +5vqi 2.50 2017 6.25 Kd=0.56uM // 5vqi.pdf (13-mer) +6czi 2.30 2018 6.25 Kd=0.56uM // 6czh.pdf (38E) +6o3x 1.99 2019 6.25 Kd=0.56uM // 6o3w.pdf (12-mer) +1oyn 2.00 2003 6.26 IC50=0.55uM // 1oyn.pdf (ROL) +1wcq 2.10 2005 6.26 Ki=0.55uM // 1wcq.pdf (DAN) +2hdx 2.35 2006 6.26 Kd=0.55uM // 2hdx.pdf (11-mer) +2l6j NMR 2011 6.26 Kd=0.55uM // 2l6j.pdf (5-mer) +2ok1 2.40 2007 6.26 Ki=0.55uM // 2ojg.pdf (33A) +2ql7 2.40 2007 6.26 Ki=550nM // 2ql5.pdf (5-mer) +3bgz 2.40 2007 6.26 Ki=0.55uM // 3bgp.pdf (VX3) +3oap 2.05 2010 6.26 Kd=0.55uM // 3oap.pdf (11-mer) +3rhk 1.94 2011 6.26 IC50=548nM // 3rhk.pdf (M97) +3su4 2.25 2012 6.26 Ki=554nM // 3su0.pdf (SU3) +3ux0 1.75 2013 6.26 Kd=0.55uM // 3ux0.pdf (6-mer) +4au8 1.90 2013 6.26 IC50=551nM // 4au8.pdf (Z3R) +4bfz 2.10 2013 6.26 IC50=0.55uM // 4bfs.pdf (ZVZ) +4enx 2.80 2012 6.26 IC50=0.550uM // 3umx.pdf (Z20) +4li5 2.64 2013 6.26 IC50=0.55uM // 4li5.pdf (1WY) +4m3g 2.30 2014 6.26 IC50=0.55uM // 4m3b.pdf (2G1) +4n7y 2.16 2014 6.26 Kd=0.55uM // 4n7g.pdf (11-mer) +4qzx 2.60 2015 6.26 IC50=0.553uM // 4qux.pdf (04C) +4r4t 1.28 2014 6.26 Kd=0.55uM // 4r4t.pdf (3J0) +4ua8 1.54 2014 6.26 Kd=550nM // 4ua8.pdf (MLR) +4wiv 1.56 2014 6.26 Kd=550nM // 4wiv.pdf (3P2) +5cxz 1.70 2015 6.26 IC50=552nM // 5cxh.pdf (55U) +5fpu 2.24 2016 6.26 IC50=0.55uM // 4uf0.pdf (K0I) +5k6s 2.79 2016 6.26 Kd=0.55uM // 5k6s.pdf (19-mer) +5kbh 2.55 2016 6.26 Kd=0.55uM // 5kbe.pdf (3CH) +5oku 2.07 2017 6.26 Kd=0.55uM // 5oei.pdf (0L1) +5swf 2.82 2016 6.26 Kd=0.55uM // 5k6s.pdf (9-mer) +6f1n 2.09 2018 6.26 Kd=547nM // 6ei5.pdf (C8W) +6p3w 2.54 2019 6.26 Kd=0.55uM // 6p3w.pdf (7-mer) +1inq 2.20 2002 6.27 IC50=539nM // 1inq.pdf (9-mer) +1p06 2.34 1990 6.27 Ki=540nM // 1p06.pdf (5-mer) +1pbq 1.90 2003 6.27 Ki=0.54uM // 1pbq.pdf (DK1) +2j94 2.10 2007 6.27 Ki=534nM // 2j94.pdf (G15) +2mkr NMR 2014 6.27 Kd=0.54uM // 2mkr.pdf (13-mer) +2nxl 2.00 2007 6.27 Kd=0.54uM // 2nxd.pdf (10-mer) +2wqb 2.95 2009 6.27 IC50=0.54uM // 2wqb.pdf (QQ1) +3bfu 1.95 2008 6.27 Ki=531nM // 3bft.pdf (R2P) +3pka 1.25 2011 6.27 IC50=540nM // 3pka.pdf (Y02) +3rbq 2.00 2011 6.27 Kd=0.54uM // 3rbq.pdf (11-mer) +3rx5 1.99 2011 6.27 Ki=540nM // 3rx5.pdf (G2I) +3wix 1.90 2013 6.27 IC50=0.54uM // 3wix.pdf (LC3) +3zjv 2.31 2013 6.27 IC50=0.54uM // 3zjt.pdf (AN3213) +4ay5 3.15 2012 6.27 Kd=0.54uM // 4ay5.pdf (UDP) +4ewr 1.50 2012 6.27 Kd=541nM // 4erq.pdf (14-mer) +4f0c 1.90 2013 6.27 Kd=0.54uM // 4f0c.pdf (GDS) +4gb9 2.44 2012 6.27 IC50=540nM // 4gb9.pdf (0WR) +4l6q 2.79 2013 6.27 IC50=0.54uM // 4l6q.pdf (1WU) +4q3r 2.17 2014 6.27 Kd=0.54uM // 4q3q.pdf (XA2) +4qwk 2.80 2015 6.27 IC50=0.543uM // 4qux.pdf (3BV) +4qwx 2.90 2015 6.27 IC50=0.540uM // 4qux.pdf (04C) +4r4i 1.40 2014 6.27 Kd=0.54uM // 4r4i.pdf (3HV) +4uhg 1.70 2016 6.27 IC50=540nM // 4ufu.pdf (SZ5) +4wvs 2.09 2015 6.27 IC50=0.54uM // 4wvs.pdf (5-mer) +5arf 1.92 2016 6.27 Kd=540nM // 5arf.pdf (I9H) +5jiy 1.48 2016 6.27 IC50=0.54uM // 5jhn.pdf (11-mer) +5zys 1.78 2019 6.27 Kd=0.54uM // 5zys.pdf (10-mer) +6aol 2.76 2017 6.27 Kd=0.54uM // 6aol.pdf (VC1) +6n83 2.00 2019 6.27 IC50=0.54uM // 6n7y.pdf (YL6) +6ugr 1.31 2019 6.27 Ki=533.6nM // 6ugn.pdf (Q71) +1afl 1.70 1998 6.28 Ki=520nM // 1afl.pdf (ATR) +1atl 1.80 1995 6.28 Ki=0.52uM // 1atl.pdf (SLE-TYR) +1g50 2.90 2002 6.28 Kd=0.53uM // 1g50.pdf (EST) +1g6g 1.60 2000 6.28 Kd=530nM // 1g6g.pdf (13-mer) +1gui 1.90 2002 6.28 Kd=0.53uM // 1gui.pdf (6-mer) +1ikv 3.00 2001 6.28 IC50=520nM // 1ikv.pdf (EFZ) +1mqg 2.15 2003 6.28 IC50=0.52uM // 1mqg.pdf (IWD) +1ol2 2.60 2003 6.28 IC50=0.53uM // 1ol2.pdf (6-mer) +1w3l 1.04 2004 6.28 Ki=0.52uM // 1w3l.pdf (3-mer) +2aog 1.10 2006 6.28 Ki=0.53uM // 2aog.pdf (2NC) +2esm 3.20 2005 6.28 Ki=0.53uM // 2esm.pdf (M77) +2gfd 2.30 2007 6.28 Kd=0.52uM // 2fxs.pdf (RDA) +2hai 1.58 2006 6.28 IC50=0.53uM // 2hai.pdf (PFI) +2nmb NMR 1998 6.28 Kd=0.53uM // 2nmb.pdf (7-mer) +2viv 1.72 2008 6.28 IC50=520nM // 2vin.pdf (VG2) +2wo8 2.00 2009 6.28 IC50=0.52uM // 2wo8.pdf (077) +2wu7 2.25 2009 6.28 IC50=530nM // 2wu6.pdf (V25) +3ioi 1.45 2010 6.28 Ki=0.53uM // 3ioi.pdf (1GW) +3oc0 2.70 2010 6.28 IC50=520nM // 3kwf.pdf (B2Q) +3opp 1.80 2011 6.28 Ki=0.53uM // 3oph.pdf (SA2) +3p7a 2.31 2011 6.28 IC50=0.52uM // 3p5k.pdf (P7A) +3rk9 1.85 2012 6.28 IC50=0.52uM // 3qqk.pdf (09Z) +3v0p 1.90 2013 6.28 Ki=0.53uM // 3v0l.pdf (4GW) +3wnr 2.01 2014 6.28 IC50=0.53uM // 3wnr.pdf (9BE) +3wnt 2.07 2014 6.28 IC50=0.53uM // 3wnr.pdf (9BE) +4abu 1.86 2012 6.28 IC50=0.52uM // 4abq.pdf (FT1) +4bgk 2.18 2014 6.28 IC50=520nM // 4bg1.pdf (RTK) +4djw 1.90 2012 6.28 Ki=0.53uM // 4dju.pdf (0KP) +4jfv 1.88 2013 6.28 Ki=0.52uM // 4jfs.pdf (H57) +4q99 1.50 2015 6.28 Ki=0.52uM // 4q7p.pdf (HT4) +4qw7 2.70 2015 6.28 IC50=0.521uM // 4qux.pdf (3BV) +4rd6 1.94 2015 6.28 Kd=0.52uM // 4rcy.pdf (GDP) +4zb6 1.80 2015 6.28 Kd=0.53uM // 4f0c.pdf (GDS) +5bnr 1.89 2016 6.28 IC50=0.53uM // 4z8d.pdf (4VL) +5dxb 2.08 2016 6.28 Kd=530nM // 5dx3.pdf (13-mer) +5i86 1.05 2016 6.28 IC50=0.53uM // 5i83.pdf (69A) +5ia1 2.04 2016 6.28 Kd=530nM // 5i9v.pdf (ZZL) +5ix0 1.72 2016 6.28 Ki=0.519uM // 5iwg.pdf (6EZ) +5lz7 2.10 2016 6.28 Kd=0.53uM // 5lyy.pdf (7BK) +5nz4 1.36 2018 6.28 Kd=520nM // 5nwe.pdf (G39) +5t1k 2.48 2016 6.28 Kd=0.53uM // 5t1k.pdf (12-mer) +5w6o 2.35 2018 6.28 IC50=520nM // 5w6o.pdf (9X1) +6afj 1.48 2018 6.28 Kd=0.52uM // 6af5.pdf (73G) +6bgu 1.68 2018 6.28 Kd=0.53uM // 6bgu.pdf (DKP) +6d4o 2.90 2018 6.28 IC50=0.53uM // 6d4o.pdf (FUV) +6e8m 1.61 2018 6.28 Kd=0.53uM // 6e8i.pdf (13-mer) +6hva 2.90 2019 6.28 IC50=525nM // 6htb.pdf (GQT) +1yyr 2.50 2005 6.29 Ki=0.51uM // 1yyr.pdf (SAZ) +2ael 2.50 2005 6.29 Ki=0.51uM // 2ael.pdf (SAZ) +2g0g 2.54 2006 6.29 IC50=512nM // 2g0g.pdf (SP0) +2xyt 2.05 2011 6.29 Ki=509.2nM // 2xys.pdf (TC9) +3f48 1.90 2008 6.29 Kd=512nM // 3f3d.pdf (ALA) +3g3n 2.40 2009 6.29 IC50=0.51uM // 3g3n.pdf (TC8) +3h8b 1.80 2009 6.29 Ki=0.511uM // 3h89.pdf (NSY) +3ipy 2.54 2010 6.29 IC50=510nM // 3ipx.pdf (B87) +3v2q 2.20 2013 6.29 Kd=0.51uM // 3v2n.pdf (PLM) +3vhv 1.35 2011 6.29 IC50=510nM // 3vhu.pdf (LD1) +3wth 2.54 2015 6.29 Kd=0.514uM // 3wth.pdf (IM4) +4cfw 2.45 2013 6.29 IC50=0.51uM // 4cfn.pdf (SQ9) +4d8z 2.20 2012 6.29 Kd=0.51uM // 4d8a.pdf (0J2) +4fjz 3.00 2012 6.29 Ki=509nM // 4fjy.pdf (4FJ) +4h3a 1.98 2012 6.29 IC50=0.51uM // 3sgt.pdf (0YY) +4hze 1.60 2013 6.29 IC50=509nM // 4hww.pdf (X7A) +4jda 2.65 2013 6.29 IC50=0.51uM // 3oqu.pdf (A9S) +4jju 1.91 2013 6.29 IC50=0.51uM // 4jjs.pdf (1MB) +4lj5 2.40 2014 6.29 Kd=0.51uM // 4lj5.pdf (ADP) +4n7u 1.46 2014 6.29 Kd=0.51uM // 4n7u.pdf (2JA) +4n84 2.50 2014 6.29 Kd=0.51uM // 4n7g.pdf (10-mer) +4qt0 3.20 2014 6.29 IC50=0.51uM // 4qt0.pdf (38Q) +4r06 2.22 2016 6.29 Kd=513nM // 4r06.pdf (3E7) +4wj5 1.65 2014 6.29 IC50=0.51uM // 4wj5.pdf (10-mer) +4y2x 2.50 2015 6.29 IC50=0.51uM // 4y2j.pdf (4A0) +5ap7 2.45 2015 6.29 IC50=510nM // 5ap0.pdf (SVE) +5gut 2.10 2017 6.29 Kd=0.51uM // 5gut.pdf (SAH) +5kmf 3.20 2016 6.29 IC50=508nM // 5klb.pdf (6U9) +5kpl 2.60 2018 6.29 IC50=0.515uM // 5kpk.pdf (6VL) +5t2t 1.97 2017 6.29 Kd=0.51uM // 5ltn.pdf (0N8) +5vqy 2.35 2017 6.29 IC50=0.51uM // 5vqq.pdf (9J1) +5vsc 1.40 2017 6.29 Kd=510nM // 5vsc.pdf (9HJ) +5za8 1.90 2018 6.29 Ki=508nM // 5za7.pdf (27I) +6bjo 1.75 2018 6.29 IC50=0.51uM // 6bjo.pdf (DUY) +6cbh 2.00 2018 6.29 Ki=0.51uM // 6cb5.pdf (EWJ) +6e4v 2.00 2019 6.29 Kd=508nM // 6e4v.pdf (HWS) +6ekn 1.20 2018 6.29 IC50=510nM // 6ekn.pdf (B9N) +6elo 1.80 2018 6.29 Kd=514nM // 6ei5.pdf (BAW) +6inm 2.00 2019 6.29 IC50=0.51uM // 6im6.pdf (AKU) +6j81 1.80 2019 6.29 Kd=0.51uM // 6j81.pdf (B8X) +6o57 1.71 2019 6.29 Ki=514nM // 6o48.pdf (2NC) +6o5a 1.67 2019 6.29 Ki=514nM // 6o48.pdf (2NC) +6u5m 1.80 2019 6.29 Kd=0.511uM // 6u5m.pdf (Q0S) +1a2c 2.10 1998 6.30 IC50=0.5uM // 1a2c.pdf (4-mer) +1a5h 2.90 1999 6.30 Ki=0.5uM // 1a5h.pdf (BBA) +1c7e 2.25 2000 6.30 Kd=505nM // 1c7e.pdf (FMN hq) +1c9d 2.30 1999 6.30 IC50=499nM // 1c9d.pdf (HF1) +1d4p 2.07 1999 6.30 Kd=0.5uM // 1d4p.pdf (BPP) +1gqs 3.00 2002 6.30 Ki=0.5uM // 1gqs.pdf (SAF) +1h24 2.50 2003 6.30 Kd=0.5uM // 1h24.pdf (9-mer) +1hqh 2.80 2001 6.30 Ki=0.5uM // 1hqh.pdf (NNH) +1lag 2.06 1995 6.30 Kd=500nM // 1lag.pdf (HIS) +1m5c 1.65 2002 6.30 IC50=0.5uM // 1m5c.pdf (BRH) +1oxq 2.30 2003 6.30 Ki=0.5uM // 1oxq.pdf (9-mer) +1pwp 2.90 2004 6.30 Ki=0.5uM // 1pwp.pdf (NSC) +1w25 2.70 2004 6.30 Ki=0.5uM // 1w25.pdf (C2E) +1w51 2.55 2004 6.30 IC50=500nM // 1w51.pdf (L01) +1wdn 1.94 1998 6.30 Kd=0.5uM // 1wdn.pdf (GLN) +1wm1 2.10 2004 6.30 Ki=0.5uM // 1wm1.pdf (PTB) +1zh7 2.50 2005 6.30 IC50=0.5uM // 1zh7.pdf (11-mer) +2f3r 2.50 2006 6.30 IC50=0.5uM // 2f3r.pdf (G5P) +2fda 2.00 2006 6.30 IC50=0.502uM // 2fda.pdf (682) +2i5j 3.15 2006 6.30 IC50=0.5uM // 2i5j.pdf (K05) +2jg8 2.05 2008 6.30 Kd=0.5uM // 2jg8.pdf (SEP) +2nwn 2.15 2007 6.30 Ki=500nM // 2nwn.pdf (12-mer) +2oi2 2.50 2007 6.30 Kd=500nM // 2oi2.pdf (DP6) +2or9 2.70 2008 6.30 Kd=0.5uM // 2or9.pdf (11-mer) +2oyl 1.80 2007 6.30 Ki=0.5uM // 2oyk.pdf (IDC) +2q89 2.30 2008 6.30 Kd=0.5uM // 2q88.pdf (6CS) +2r3f 1.50 2008 6.30 IC50=500nM // 2r3f.pdf (SC8) +2v0n 2.71 2007 6.30 Ki=0.5uM // 2v0n.pdf (C2E) +2vgo 1.70 2008 6.30 IC50=500nM // 2vgo.pdf (AD5) +2vrj 1.90 2008 6.30 Kd=0.5uM // 2vrj.pdf (NCW) +2w4i 1.87 2008 6.30 IC50=0.5uM // 2w4i.pdf (VGA) +2w8f 2.70 2009 6.30 Ki=0.5uM // 2w8e.pdf (BS1) +2y4l 2.80 2011 6.30 Kd=0.5uM // 2y4j.pdf (GDP) +2zv2 2.40 2009 6.30 IC50=0.5uM // 2zv2.pdf (609) +3ebl 1.90 2008 6.30 Kd=0.5uM // 3ebl.pdf (GA4) +3g1m 1.70 2009 6.30 IC50=0.5uM // 3g1m.pdf (RF3) +3k5v 1.74 2010 6.30 Kd=0.5uM // 3k5v.pdf (STJ) +3ls4 2.00 2010 6.30 IC50=500nM // 3ls4.pdf (TCI) +3me9 1.37 2010 6.30 Kd=0.5uM // 3me9.pdf (11-mer) +3mea 1.26 2010 6.30 Kd=0.5uM // 3me9.pdf (11-mer) +3meu 1.28 2010 6.30 Kd=0.5uM // 3me9.pdf (14-mer) +3o23 2.10 2011 6.30 IC50=0.5uM // 3o23.pdf (MQY) +3qcj 2.26 2011 6.30 IC50=0.5uM // 3qce.pdf (NX4) +3ql9 0.93 2011 6.30 Kd=0.5uM // 3ql9.pdf (15-mer) +3s7b 2.42 2011 6.30 Kd=0.5uM // 3s7b.pdf (NH5) +3t4v 1.73 2012 6.30 IC50=0.5uM // 3t3y.pdf (MD3) +3t70 1.80 2012 6.30 Ki=0.5uM // 3t60.pdf (DU4) +3vzd 2.30 2013 6.30 IC50~0.5uM // 3vzb.pdf (UUL) +4a9m 2.06 2012 6.30 IC50=0.5uM // 4a9m.pdf (P9M) +4aaw 2.20 2012 6.30 IC50=0.5uM // 4aa7.pdf (R84) +4alg 1.60 2012 6.30 IC50=0.50uM // 4akn.pdf (1GH) +4bw3 1.50 2013 6.30 IC50=0.50uM // 4bw1.pdf (9BM) +4dj7 2.81 2012 6.30 Kd=0.5uM // 4dj6.pdf (3-mer) +4e1k 2.00 2013 6.30 Kd=0.5uM // 4e1k.pdf (0N5) +4eor 2.20 2013 6.30 Ki=500nM // 4eoi.pdf (4SP) +4etz 2.05 2012 6.30 Kd=0.5uM // 4etz.pdf (C2E) +4euv 2.00 2012 6.30 Kd=0.5uM // 4etz.pdf (C2E) +4f63 2.55 2012 6.30 IC50=0.5uM // 4f63.pdf (0S7) +4fgy 2.84 2013 6.30 IC50=500nM // 4fgy.pdf (11-mer) +4i4e 1.55 2013 6.30 IC50=0.5uM // 4i4e.pdf (1BQ) +4kil 1.75 2013 6.30 IC50=0.5uM // 4kil.pdf (1R5) +4kio 2.18 2013 6.30 IC50=0.501uM // 4kio.pdf (G5K) +4oag 2.00 2014 6.30 Kd=0.5uM // 4oag.pdf (ADP) +4ob1 1.63 2014 6.30 Ki=0.5uM // 4ob0.pdf (BUB) +4ob2 1.52 2014 6.30 Ki=0.5uM // 4ob0.pdf (BUB) +4oq5 2.86 2014 6.30 IC50=0.5uM // 4oq5.pdf (2UU) +4pow 1.55 2014 6.30 Kd=0.5uM // 4pow.pdf (OP1) +4q08 1.07 2015 6.30 Kd=500nM // 4pyx.pdf (V90) +4url 2.29 2014 6.30 IC50=500nM // 4url.pdf (XAM) +4uyh 1.73 2014 6.30 IC50=0.50uM // 4uyf.pdf (9S3) +4wf6 2.65 2015 6.30 IC50=0.5uM // 4wf6.pdf (407) +4wq2 1.64 2015 6.30 IC50=0.5uM // 4wq2.pdf (3SU) +4yfi 2.70 2015 6.30 IC50=500nM // 4yff.pdf (4CW) +4zfi 2.00 2016 6.30 Kd=0.5uM // 4zfi.pdf (4NJ) +5ajy 2.37 2015 6.30 IC50=0.496uM // 5ajv.pdf (87T) +5ar5 2.66 2015 6.30 IC50=500nM // 5ar3.pdf (IQ7) +5bjt 3.20 2017 6.30 Kd=0.5uM // 5bjt.pdf (19-mer) +5brn 2.30 2015 6.30 Ki=0.5uM // 5brn.pdf (4X2) +5d25 1.70 2016 6.30 Kd=0.50uM // 5d24.pdf (56M) +5dhu 2.33 2016 6.30 Ki=0.5uM // 5dhp.pdf (5A8) +5hff 1.75 2016 6.30 Kd=0.5uM // 5heb.pdf (9-mer) +5hh5 1.80 2017 6.30 Ki=0.5uM // 5hh4.pdf (60M) +5hmy 2.10 2016 6.30 IC50=0.5uM // 5hmw.pdf (LNY) +5htl 1.37 2016 6.30 Kd=0.5uM // 5htl.pdf (C2E) +5ih5 2.25 2016 6.30 IC50=0.5uM // 5ih4.pdf (AUE) +5kqd 2.60 2016 6.30 IC50=0.5uM // 5kpr.pdf (PKZ) +5ml0 1.64 2017 6.30 IC50=501nM // 5mkx.pdf (P2L) +5n3w 2.30 2017 6.30 IC50=0.50uM // 5n3w.pdf (8KW) +5nar 1.55 2017 6.30 IC50=0.50uM // 5nar.pdf (8RW) +5nb6 1.75 2017 6.30 IC50=0.50uM // 5nar.pdf (8S2) +5w73 2.20 2018 6.30 Ki=0.5uM // 5w44.pdf (GY9) +5wqk 1.70 2017 6.30 Kd=0.5uM // 5wqj.pdf (7NC) +6axb 1.80 2018 6.30 IC50=0.5uM // 6apz.pdf (C0V) +6ayd 3.00 2017 6.30 IC50=0.50uM // 5oy4.pdf (C2J) +6ce2 2.15 2018 6.30 Kd=0.5uM // 6ce2.pdf (SVR) +6f5m 2.70 2018 6.30 IC50~0.5uM // 6f5m.pdf (CQH) +6gy1 2.10 2018 6.30 IC50=0.50uM // 6gy1.pdf (FGQ) +6hu3 1.66 2018 6.30 IC50=504nM // 6hqy.pdf (GRZ) +6npe 2.15 2019 6.30 IC50=0.50uM // 6npe.pdf (KWD) +6qgg 1.50 2019 6.30 Ki=0.5uM // 6qfi.pdf (J1H) +6qhb 1.84 2019 6.30 IC50=0.50uM // 6qh9.pdf (J2W) +1nja 2.50 1996 6.31 Kd=0.49uM // 1nja.pdf (DCM) +2bal 2.10 2005 6.31 Kd=490nM // 2bal.pdf (PQA) +2op3 1.60 2007 6.31 Ki=0.49uM // 2op3.pdf (TF5) +2p0x NMR 2007 6.31 Kd=494nM // 2p0x.pdf (ATP) +2pvu 1.79 2008 6.31 Kd=0.49uM // 2pvu.pdf (LYS) +3hs9 2.15 2010 6.31 Kd=490nM // 3hs8.pdf (12-mer) +3k48 2.80 2009 6.31 IC50~0.49uM // 3k48.pdf (16-mer) +3q44 1.80 2011 6.31 Ki=490nM // 3q43.pdf (D50) +3u93 1.88 2012 6.31 Ki=494nM // 3u93.pdf (GLU) +3uew 2.00 2011 6.31 Kd=0.49uM // 3ueu.pdf (PLM) +3ur9 1.65 2012 6.31 IC50=0.49uM // 3ur9.pdf (K36) +4bg1 1.89 2014 6.31 IC50=0.49uM // 4bg1.pdf (IVL) +4cpy 1.80 2014 6.31 Ki=491.35nM // 4cpm.pdf (G39) +4d1j 1.80 2014 6.31 Kd=485nM // 4d1j.pdf (DGJ) +4der 1.90 2012 6.31 Kd=0.49uM // 4der.pdf (AGI) +4e1e 2.65 2013 6.31 IC50=490nM // 4dwb.pdf (0MW) +4nah 2.38 2014 6.31 IC50=490nM // 4nah.pdf (2VJ) +4ovz 2.50 2014 6.31 IC50=0.49uM // 4ovz.pdf (P85) +4pvo 1.48 2014 6.31 IC50=0.49uM // 4pvo.pdf (SVB) +4ufz 2.33 2015 6.31 IC50=0.49uM // 4ufz.pdf (IA7) +4z6i 1.95 2015 6.31 Kd=493nM // 4z6h.pdf (4L3) +5ey8 3.50 2015 6.31 IC50=0.49uM // 5ey8.pdf (5SV) +5gmh 2.20 2016 6.31 Kd=0.49uM // 5gmf.pdf (RX8) +5ix1 2.60 2016 6.31 Kd=0.49uM // 5ix1.pdf (15-mer) +5lss 1.79 2016 6.31 IC50=0.49uM // 5lss.pdf (76H) +5lyh 2.17 2016 6.31 IC50=0.49uM // 5lxp.pdf (7B8) +5wij 2.04 2018 6.31 Kd=488nM // 5wij.pdf (AQG) +1t69 2.91 2004 6.32 Ki=0.48uM // 1t69.pdf (SHH) +1w3j 2.00 2004 6.32 Kd=484nM // 1w3j.pdf (OXZ) +2c9d 2.80 2006 6.32 Kd=0.48uM // 2c9d.pdf (PHR) +2uyi 2.10 2007 6.32 IC50=0.48uM // 2pg2.pdf (K02) +2wnc 2.20 2009 6.32 Kd=479nM // 2wn9.pdf (TKT) +2zb1 2.50 2008 6.32 Kd=0.48uM // 2zaz.pdf (GK4) +2zga 1.65 2009 6.32 Ki=0.48uM // 2zga.pdf (YDP) +3ckt 1.65 2009 6.32 Ki=0.48uM // 2zga.pdf (YDP) +3ebh 1.65 2009 6.32 Ki=478.2nM // 3ebh.pdf (BES) +3el7 2.80 2008 6.32 IC50=0.48uM // 3el7.pdf (PD3) +3m3r 2.20 2010 6.32 Kd=0.48uM // 3m3r.pdf (BCD) +3qup 1.90 2011 6.32 IC50=0.476uM // 3qup.pdf (LUN) +3w9k 1.80 2013 6.32 Kd=0.48uM // 3w9k.pdf (MYR) +4awq 1.60 2012 6.32 IC50=479nM // 4awo.pdf (592) +4mgc 2.15 2014 6.32 Kd=0.48uM // 4mg5.pdf (27M) +4qq5 2.20 2014 6.32 IC50=482nM // 4qq5.pdf (37O) +4qt2 1.44 2015 6.32 IC50=0.48uM // 4qt2.pdf (RAP) +4ztq 2.80 2016 6.32 IC50=0.48uM // 4zs0.pdf (4RM) +5ekm 1.33 2016 6.32 Kd=0.48uM // 5ekh.pdf (TG5) +5k8n 3.23 2016 6.32 Kd=0.48uM // 5k8n.pdf (6R6) +5meh 0.95 2016 6.32 Kd=481nM // 5meh.pdf (DMJ) +5vqx 2.40 2017 6.32 IC50=0.48uM // 5vqq.pdf (9HY) +6czu 1.47 2018 6.32 IC50=0.48uM // 6czu.pdf (FP7) +6eb2 2.49 2019 6.32 IC50=0.48uM // 6eb1.pdf (J3P) +6oco 2.58 2019 6.32 IC50=474nM // 6oco.pdf (M5V) +6pvw 1.60 2019 6.32 Ki=0.48uM // 6pvu.pdf (OZV) +6rot 1.34 2019 6.32 Ki=483.63nM // 5jfd.pdf (KDQ) +6upj 2.34 1997 6.32 Ki=480nM // 6upj.pdf (NIU) +1c29 2.30 2000 6.33 IC50=472nM // 1c29.pdf (HE1) +1c8v 2.20 2000 6.33 IC50=472nM // 1c8v.pdf (HE1) +1ex8 1.85 2001 6.33 Kd=0.47uM // 1ex8.pdf (A4P) +1xhm 2.70 2005 6.33 IC50=0.47uM // 1xhm.pdf (15-mer) +1yys 2.75 2005 6.33 Ki=0.47uM // 1yys.pdf (SAZ) +2qbr 2.30 2008 6.33 Ki=0.47uM // 2qbp.pdf (910) +2y1w 2.10 2011 6.33 Kd=0.465uM // 2y1w.pdf (849) +3dxk 2.70 2009 6.33 Kd=470nM // 3dxk.pdf (N23) +3hv3 2.00 2009 6.33 IC50=470nM // 3hv3.pdf (R49) +3hxi 1.80 2009 6.33 Kd=0.47uM // 3hxg.pdf (GTG) +3nsh 2.20 2010 6.33 IC50=470nM // 3nsh.pdf (957) +3u8d 1.80 2012 6.33 IC50=0.47uM // 3u8d.pdf (U8D) +4i0z 1.80 2013 6.33 IC50=0.47uM // 4hzt.pdf (1BB) +4nbl 1.76 2014 6.33 Kd=0.47uM // 4n6g.pdf (2J6) +4nk3 1.90 2014 6.33 IC50=465nM // 4nk3.pdf (MK7) +4tn4 2.20 2015 6.33 IC50=470nM // 4tmr.pdf (33G) +4v0i 2.54 2015 6.33 IC50=468nM // 4v0i.pdf (J82) +4zg6 1.80 2015 6.33 IC50=0.472uM // 4zg6.pdf (4NY) +4zvi 2.20 2015 6.33 Kd=0.47uM // 4zvi.pdf (4S4) +5ab9 1.36 2015 6.33 Kd=470nM // 5ab9.pdf (92O) +5fue 2.20 2016 6.33 IC50=468.2nM // 5fue.pdf (UV4) +5l3f 3.50 2016 6.33 Kd=463nM // 5l3e.pdf (11-mer) +5mrb 2.20 2017 6.33 Kd=471nM // 5mrb.pdf (C5N) +5n49 1.94 2017 6.33 IC50=470nM // 5mg2.pdf (8LW) +5n8w 1.10 2017 6.33 Kd=0.47uM // 5n7x.pdf (14-mer) +5nk7 1.89 2017 6.33 Kd=468nM // 5njz.pdf (8ZZ) +5nu5 1.60 2017 6.33 Kd=0.47uM // 5lpj.pdf (99E) +5u48 1.50 2017 6.33 Kd=0.47uM // 5u48.pdf (S4B) +5u4d 1.55 2017 6.33 Kd=0.47uM // 5u48.pdf (XLO) +5u4f 1.50 2017 6.33 Kd=0.47uM // 5u48.pdf (IWW) +5x72 1.95 2017 6.33 Kd=467nM // 5x72.pdf (P59/P69) +6aa4 1.90 2019 6.33 IC50=0.47uM // 6aa4.pdf (MKS) +6bgx 1.88 2018 6.33 Kd=0.47uM // 6bgu.pdf (DKV) +6fzj 2.01 2019 6.33 Kd=0.47uM // 6fzf.pdf (14-mer) +6qw7 1.78 2019 6.33 IC50=470nM // 6qw7.pdf (MK7) +6r7r 2.80 2019 6.33 Kd=0.47uM // 6r7r.pdf (DAS) +1bdq 2.50 1998 6.34 Ki=0.46uM // 1bdq.pdf (IM1) +1i00 2.50 2001 6.34 Ki=0.46uM // 1i00.pdf (D16) +1w9v 2.00 2005 6.34 Kd=0.46uM // 1w9v.pdf (5-mer) +1xq0 1.76 2005 6.34 Kd=454nM // 1xq0.pdf (4TR) +2byi 1.60 2005 6.34 IC50=0.461uM // 2byi.pdf (2DD) +3cj5 1.92 2008 6.34 Kd=0.46uM // 3ciz.pdf (SX6) +3iut 1.20 2010 6.34 Ki=0.46uM // 3iut.pdf (KB2) +3zk6 2.48 2013 6.34 Kd=0.46uM // 3zk6.pdf (H1I) +4hev 2.50 2013 6.34 Ki=0.46uM // 4hev.pdf (AXM) +4j3u 1.70 2014 6.34 Ki=0.46uM // 4j3u.pdf (9-mer) +4jfw 2.10 2013 6.34 Ki=0.46uM // 4jfs.pdf (H58) +4lkm 2.00 2013 6.34 IC50=0.46uM // 4lkl.pdf (8-mer) +4muf 2.50 2014 6.34 Kd=460nM // 4mq6.pdf (2DJ) +4pnr 1.71 2014 6.34 IC50=0.456uM // 4pml.pdf (G18) +4qmm 1.85 2015 6.34 IC50=0.46uM // 4qml.pdf (35R) +4qrc 1.90 2014 6.34 IC50=452nM // 4qq5.pdf (0LI) +4z0k 1.41 2015 6.34 Ki=0.462uM // 4yzu.pdf (4LN) +5bms 2.90 2015 6.34 Ki=455nM // 4zy4.pdf (4T6) +5elz 1.80 2016 6.34 IC50=0.46uM // 4m7x.pdf (3V9) +5ewz 2.34 2016 6.34 Kd=0.46uM // 5ewz.pdf (11-mer) +5k8v 2.25 2016 6.34 IC50=460nM // 5fub.pdf (6RE) +5kbe 2.50 2016 6.34 Kd=0.46uM // 5kbe.pdf (IPH) +5m04 1.85 2017 6.34 Kd=0.46uM // 5m04.pdf (GDP) +5up0 2.04 2017 6.34 IC50=0.46uM // 5uoy.pdf (8HP) +5y0z 2.00 2018 6.34 IC50=0.46uM // 5y0z.pdf (8K9) +5yr4 1.82 2018 6.34 Ki=0.46uM // 5yr4.pdf (TN4) +6bin 2.50 2018 6.34 IC50=0.46uM // 6bij.pdf (13-mer) +6d5j 1.75 2018 6.34 Kd=0.46uM // 6d55.pdf (FV4) +6da4 2.90 2018 6.34 IC50=456nM // 6da4.pdf (G4V) +6ffh 2.65 2018 6.34 IC50=0.46uM // 6ffh.pdf (D7W) +1cbx 2.00 1994 6.35 Ki=0.45uM // 1cbx.pdf (BZS) +1gjb 1.90 2002 6.35 Ki=0.45uM // 1gjb.pdf (130) +1gjc 1.73 2002 6.35 Ki=0.45uM // 1gjc.pdf (130) +1mik 1.76 1996 6.35 IC50=450nM // 1mik.pdf (11-mer) +1o48 1.55 2004 6.35 IC50=450nM // 1o48.pdf (853) +1qwf NMR 1996 6.35 Kd=0.45uM // 1qwf.pdf (12-mer) +1yrs 2.50 2005 6.35 IC50=450nM // 1yrs.pdf (L47) +2f2c 2.80 2006 6.35 IC50=0.45uM // 2f2c.pdf (AP9) +2j7f 2.28 2006 6.35 Kd=445nM // 2j7f.pdf (GI3) +2p09 1.65 2007 6.35 Kd=450nM // 2p05.pdf (ATP) +2qpj 2.05 2007 6.35 IC50=0.45uM // 2qpj.pdf (I20) +3ckp 2.30 2008 6.35 Ki=0.449uM // 3ckp.pdf (012) +3ctt 2.10 2009 6.35 Ki=0.45uM // 2jjb.pdf (3CU) +3ed0 2.30 2009 6.35 Kd=0.45uM // 3ed0.pdf (EMO) +3eid 3.15 2008 6.35 IC50=0.45uM // 3eid.pdf (PO5) +3fr5 2.20 2009 6.35 IC50=0.45uM // 3fr2.pdf (I4A) +3fvh 1.58 2009 6.35 Kd=0.447uM // 3c5l.pdf (7-mer) +3hik 1.77 2009 6.35 Kd=0.445uM // 3hik.pdf (6-mer) +3rt8 2.43 2011 6.35 Ki=451nM // 3rt8.pdf (CWD) +4azf 2.55 2012 6.35 Kd=450nM // 4aze.pdf (3RA) +4eo4 2.87 2012 6.35 Ki=450nM // 4eo4.pdf (SSA) +4hl5 2.20 2012 6.35 IC50=0.45uM // 4hki.pdf (15W) +4i0f 1.80 2013 6.35 IC50=0.45uM // 4i0d.pdf (1BF) +4i67 2.33 2013 6.35 Kd=0.45uM // 4i67.pdf (4-mer) +4lq3 2.60 2014 6.35 IC50=0.45uM // 4lq3.pdf (20V) +4mk5 1.90 2013 6.35 IC50=0.45uM // 4ln7.pdf (28A) +4qvm 2.80 2015 6.35 IC50=0.446uM // 4qux.pdf (BO2) +4qw5 3.00 2015 6.35 IC50=0.449uM // 4qux.pdf (3BV) +4zpe 1.70 2015 6.35 IC50=0.45uM // 4zpe.pdf (4QA) +5a2k 1.70 2015 6.35 Kd=0.45uM // 5a2i.pdf (6-mer) +5ctc 2.70 2015 6.35 IC50=0.45uM // 5ctb.pdf (57K) +5duc 2.70 2016 6.35 Kd=0.45uM // 5dtw.pdf (G51) +5ivv 1.85 2016 6.35 Kd=0.45uM // 5isl.pdf (6EN) +5k5e 2.80 2016 6.35 IC50=0.443uM // 5k5e.pdf (6QS) +5lz5 2.05 2016 6.35 Kd=0.45uM // 5lyy.pdf (7K4) +5ove 1.85 2019 6.35 Kd=450nM // 5ove.pdf (AXE) +5tuq 2.71 2017 6.35 IC50=0.45uM // 5tuq.pdf (J63) +5tuy 2.60 2017 6.35 Kd=445nM // 5tuy.pdf (7L6) +5u4e 1.45 2017 6.35 Kd=0.45uM // 5u48.pdf (XLB) +5vcz 1.50 2017 6.35 Kd=444nM // 5v5y.pdf (XZN) +6cvf 2.30 2018 6.35 Kd=0.45uM // 6cvf.pdf (CDP) +6j10 2.30 2019 6.35 IC50=445nM // 6j10.pdf (B4O) +1c5q 1.43 2000 6.36 Ki=0.44uM // 1c5q.pdf (ESI) +1ela 2.00 1994 6.36 Ki=0.44uM // 1ela.pdf (0Z1) +1fta 2.30 1995 6.36 IC50=0.44uM // 1fta.pdf (AMP) +1o2o 1.63 2003 6.36 Ki=0.44uM // 1o2o.pdf (950) +1o49 1.70 2004 6.36 IC50=437nM // 1o49.pdf (493) +2iws 2.70 2006 6.36 Kd=0.44uM // 2cgf.pdf (NP4) +2owb 2.10 2007 6.36 IC50=0.44uM // 2ou7.pdf (626) +2y76 2.50 2011 6.36 Ki=440nM // 2y71.pdf (CB7) +3g90 2.40 2009 6.36 Ki=0.44uM // 3g90.pdf (J72) +3oku 1.45 2011 6.36 Ki=440nM // 3oku.pdf (VZ4) +3t6b 2.40 2012 6.36 Kd=0.44uM // 3t6b.pdf (5-mer) +3t6j 2.98 2012 6.36 Kd=0.44uM // 3t6j.pdf (5-mer) +3uwo 1.70 2012 6.36 IC50=0.44uM // 3uwk.pdf (0DJ) +3v2p 1.87 2013 6.36 Kd=0.44uM // 3v2n.pdf (STE) +3wsy 3.11 2015 6.36 Kd=441nM // 3wsy.pdf (15-mer) +4anv 2.13 2012 6.36 IC50=441nM // 4anu.pdf (751) +4iti 2.86 2013 6.36 IC50=439.5nM // 4ith.pdf (1HW) +4j0y 1.77 2013 6.36 IC50=0.435uM // 3zlq.pdf (1H6) +4j4v 2.30 2013 6.36 Kd=0.44uM // 4j4v.pdf (SVR) +4mg7 2.15 2014 6.36 Kd=0.44uM // 4mg5.pdf (27H) +4mk7 2.80 2013 6.36 IC50=435nM // 4mk7.pdf (28O) +4o36 1.22 2014 6.36 Kd=436nM // 4o36.pdf (15-mer) +4psq 2.40 2014 6.36 IC50=0.44uM // 4o9s.pdf (2WL) +5ant 2.00 2016 6.36 Kd=0.440uM // 5ans.pdf (RJE) +5d3x 1.69 2016 6.36 Kd=440nM // 5d3v.pdf (4IP) +5dp8 2.40 2016 6.36 IC50=0.44uM // 5dp3.pdf (5ED) +5hm0 1.40 2016 6.36 IC50=0.44uM // 5hls.pdf (62V) +5in9 2.60 2016 6.36 Kd=0.44uM // 5in9.pdf (6C0) +5u4a 1.90 2017 6.36 Kd=0.44uM // 5u48.pdf (7VG) +5ucj 1.69 2018 6.36 Kd=0.44uM // 5uc4.pdf (KU3) +5ue4 1.80 2017 6.36 IC50=440nM // 5ue4.pdf (5XQ) +5wa6 2.25 2018 6.36 Ki=0.44uM // 5wa6.pdf (KU7) +5wep 3.50 2018 6.36 Kd=440nM // 5wep.pdf (A81) +5xo7 1.88 2018 6.36 Kd=0.44uM // 5xo7.pdf (36J) +6abp 1.67 1991 6.36 Kd=0.44uM // 6abp.pdf (ARA/ARB) +6ilq 2.41 2019 6.36 IC50=0.44uM // 6ilq.pdf (AE0) +6q37 2.21 2019 6.36 IC50=440nM // 6q37.pdf (HE8) +6rvk 1.58 2019 6.36 Ki=439nM // 6rvf.pdf (R29) +1g3f NMR 2001 6.37 Kd=0.43uM // 1g3f.pdf (9-mer) +1gx8 2.40 2002 6.37 Kd=0.43uM // 1gx8.pdf (RTL) +1hbv 2.30 1995 6.37 Ki=430nM // 1hbv.pdf (GAN) +1hms 1.40 1995 6.37 Kd=0.43uM // 1hms.pdf (OLA) +2q9n 2.20 2007 6.37 IC50=430nM // 2q9m.pdf (LK5) +2qpq 1.92 2007 6.37 Kd=0.43uM // 2qpq.pdf (CIT) +2w9h 1.48 2009 6.37 Kd=430nM // 2w9h.pdf (TOP) +2ym5 2.03 2012 6.37 IC50=0.43uM // 2ym3.pdf (YM5) +2zdk 1.67 2008 6.37 Kd=428nM // 2zdk.pdf (50U) +3i7g 1.95 2009 6.37 IC50=430nM // 3i7g.pdf (732) +3o88 1.64 2010 6.37 Ki=430nM // 3o86.pdf (BSH) +3qlm 2.50 2011 6.37 Kd=0.431uM // 3qlm.pdf (PLM) +3ui2 3.18 2012 6.37 Kd=0.43uM // 3ui2.pdf (13-mer) +4e5h 2.16 2012 6.37 IC50=0.43uM // 4e5f.pdf (0N8) +4gw1 2.24 2013 6.37 Kd=430nM // 4gw1.pdf (12-mer) +4ks3 2.60 2013 6.37 Ki=430nM // 4ks1.pdf (1SL) +4mm4 2.89 2013 6.37 Kd=431nM // 4mm4.pdf (8PR) +4mpe 1.95 2014 6.37 Kd=426nM // 4mp2.pdf (PV8) +4r91 1.58 2014 6.37 Kd=430nM // 4r8y.pdf (3KT) +5d0r 2.24 2016 6.37 Kd=0.43uM // 5d0r.pdf (B1T) +5fdg 2.10 2015 6.37 IC50=0.43uM // 4zhz.pdf (0N8) +5g53 3.40 2016 6.37 Ki=430nM // 5g53.pdf (NEC) +5klz 1.50 2017 6.37 Kd=0.423uM // 5kly.pdf (AMP) +5qbv 1.80 2017 6.37 IC50=0.43uM // 3mpe.pdf (N2D) +5tln 2.30 1982 6.37 Ki=0.43uM // 5tln.pdf (BAN) +5u7l 2.38 2017 6.37 IC50=423nM // 5u7d.pdf (7Y4) +5uqv 2.84 2017 6.37 IC50=0.43uM // 5uqv.pdf (8JM) +5vb6 2.04 2017 6.37 Kd=0.43uM // 5vb5.pdf (927) +5vll 2.37 2017 6.37 Kd=0.43uM // 5vl7.pdf (14-mer) +5y53 1.60 2018 6.37 Kd=0.43uM // 5xvw.pdf (18-mer) +6eab 1.85 2018 6.37 Ki=431nM // 6eab.pdf (J2D) +6u8b 1.26 2019 6.37 Kd=0.431uM // 6u5m.pdf (Q1M) +1qja 2.00 1999 6.38 Kd=416nM // 1qja.pdf (8-mer) +1qjb 2.00 1999 6.38 Ki=416nM // 1qjb.pdf (8-mer) +1ukh 2.35 2004 6.38 Kd=0.42uM // 1ukh.pdf (11-mer) +1xm6 1.92 2004 6.38 IC50=0.42uM // 1xm6.pdf (5RM) +1xnx 2.90 2005 6.38 Ki=416nM // 1xnx.pdf (ATE) +2er0 3.00 1991 6.38 Ki=420nM // 2er0.pdf (8-mer) +2hkf 2.01 2007 6.38 Kd=0.42uM // 2hkf.pdf (9-mer) +2q2c 2.35 2008 6.38 Kd=0.42uM // 2pvu.pdf (HIS) +2wcg 2.30 2009 6.38 Ki=0.42uM // 2wcg.pdf (MT5) +2ybu 2.25 2011 6.38 Ki=0.42uM // 2ybt.pdf (CX9) +3hau 1.30 2011 6.38 Kd=0.42uM // 3fsm.pdf (2NC) +3l3a 2.36 2010 6.38 IC50=0.42uM // 3l38.pdf (625) +3oqk 2.90 2010 6.38 IC50=420nM // 3oot.pdf (S52) +4f3h 2.50 2012 6.38 Kd=0.42uM // 4f3h.pdf (C2E) +4nzn 1.75 2014 6.38 IC50=0.42uM // 4nzm.pdf (2OU) +4tki 2.15 2014 6.38 IC50=0.416uM // 4pml.pdf (33E) +4u6x 1.68 2014 6.38 IC50=414nM // 4u6x.pdf (15-mer) +4unn 2.50 2015 6.38 IC50=0.42uM // 4unn.pdf (QZZ) +4yyt 1.07 2016 6.38 Kd=418.3nM // 4yx4.pdf (S2O) +5f01 1.52 2016 6.38 IC50=420nM // 5edb.pdf (5T7) +5nya 1.20 2018 6.38 Ki=415.6nM // 5nxg.pdf (FB2) +5v7a 2.35 2017 6.38 Kd=0.42uM // 5u0v.pdf (8Y7) +5xig 2.41 2018 6.38 IC50=420nM // 5xig.pdf (87F) +6c8c 1.50 2019 6.38 Kd=0.42uM // 6c8c.pdf (EQ7) +6equ 1.65 2017 6.38 Ki=419nM // 6equ.pdf (BVE) +6m8y 1.10 2018 6.38 Ki=415nM // 1kdy.pdf (4-mer) +6q38 1.74 2019 6.38 Kd=420nM // 6q38.pdf (9-mer) +1lol 1.90 2002 6.39 Ki=0.41uM // 1lol.pdf (XMP) +1o79 2.80 2003 6.39 IC50=406nM // 1o79.pdf (R23) +1ocn 1.31 2003 6.39 Ki=412nM // 1ocn.pdf (2-mer) +1xog 2.80 2005 6.39 IC50=410nM // 1xog.pdf (ABW) +3ess 1.19 2009 6.39 IC50=411nM // 3ess.pdf (18N) +3v7d 2.31 2012 6.39 Kd=0.41uM // 3v7d.pdf (19-mer) +3vyd 2.81 2012 6.39 IC50=406nM // 3vyd.pdf (VYD) +4i12 1.78 2013 6.39 IC50=0.406uM // 4i0d.pdf (1BC) +4q4p 1.54 2014 6.39 Kd=407.4nM // 4q4o.pdf (2YO) +4yoj 1.90 2015 6.39 IC50=0.41uM // 4yo9.pdf (RFM) +5akw 2.07 2015 6.39 IC50=410nM // 5aku.pdf (NKI) +5eom 2.55 2016 6.39 Kd=0.41uM // 5eog.pdf (CTP) +5khk 2.07 2016 6.39 Kd=0.41uM // 5khg.pdf (6SZ) +5nze 1.69 2018 6.39 Kd=410nM // 5nwe.pdf (G39) +5vqz 2.23 2017 6.39 IC50=0.41uM // 5vqq.pdf (9HY) +5wyr 2.45 2017 6.39 Kd=0.41uM // 5wyq.pdf (DFG) +5xqx 2.30 2017 6.39 IC50=0.41uM // 5xqx.pdf (8CC) +5ylt 1.69 2018 6.39 IC50=0.41uM // 5ylt.pdf (C7N) +6bgz 1.69 2018 6.39 Kd=0.41uM // 6bgu.pdf (DNV) +6bkx 1.65 2018 6.39 IC50=410nM // 6bkx.pdf (DWP) +6bqd 2.14 2019 6.39 IC50=0.41uM // 6bik.pdf (69G) +6csq 2.03 2018 6.39 Kd=410nM // 6csp.pdf (F9P) +6gf9 2.10 2018 6.39 Kd=0.411uM // 6ge7.pdf (X90) +6hoq 1.55 2019 6.39 Ki=0.41uM // 6hop.pdf (FER) +6jki 2.59 2019 6.39 Kd=0.41uM // 5wyq.pdf (DFG) +6nk0 1.53 2019 6.39 IC50=410nM // 6njz.pdf (12-mer) +6r4s 2.75 2019 6.39 Kd=0.41uM // 6r4s.pdf (ATP) +10gs 2.20 1998 6.40 Ki=0.4uM // 10gs.pdf (VWW) +1a07 2.20 1998 6.40 Kd=0.4uM // 1a07.pdf (4-mer) +1a1b 2.20 1998 6.40 Kd=0.4uM // 1a1b.pdf (3-mer) +1a1c 2.40 1998 6.40 Kd=0.4uM // 1a1c.pdf (3-mer) +1c3r 2.00 1999 6.40 IC50=0.4uM // 1c3r.pdf (TSN) +1fq4 2.70 2000 6.40 Ki=398.0nM // 1fq4.pdf (2Y2) +1g7v 2.40 2001 6.40 Kd=0.4uM // 1g7v.pdf (PAI) +1i7c 2.40 2001 6.40 IC50=0.4uM // 1i7c.pdf (MGB) +1i7z 2.30 2001 6.40 Kd=0.4uM // 1i7z.pdf (COC) +1igb 2.30 1996 6.40 Ki=0.4uM // 1igb.pdf (IPO) +1jrs 1.80 1996 6.40 Ki=0.4uM // 1jrs.pdf (3-mer) +1nzv 2.10 2003 6.40 Kd=0.40uM // 1nzv.pdf (8-mer) +1rth 2.20 1996 6.40 IC50=0.4uM // 1rth.pdf (U05) +1t2v 3.30 2004 6.40 Kd=400nM // 1t2v.pdf (16-mer) +1upk 1.85 2004 6.40 Kd=400nM // 1upk.pdf (12-mer) +1usk 2.00 2003 6.40 Kd=0.40uM // 1usk.pdf (LEU) +1yvm 1.60 2005 6.40 Ki=0.4uM // 1yvm.pdf (TMG) +1z2b 4.10 2005 6.40 Kd=0.4uM // 1z2b.pdf (VLB) +2a4l 2.40 2006 6.40 IC50=0.4uM // 2a4l.pdf (RRC) +2ai7 2.00 2005 6.40 IC50=0.4uM // 2ai7.pdf (SB7) +2c1b 2.00 2005 6.40 IC50=0.40uM // 2c1b.pdf (CQP) +2cmo 2.65 2006 6.40 Ki=394nM // 2cmo.pdf (M1L) +2g9q 2.50 2007 6.40 Ki=0.4uM // 2g9q.pdf (1AB) +2jbk 2.99 2006 6.40 Ki=0.4uM // 2jbj.pdf (QUS) +2n9x NMR 2016 6.40 Kd=0.4uM // 2n9x.pdf (17-mer) +2nno 1.01 2007 6.40 Kd=0.4uM // 2nmx.pdf (M28) +2o2u 2.45 2007 6.40 Ki=0.4uM // 2o0u.pdf (738) +2qqs 2.82 2007 6.40 Kd=0.40uM // 2qqs.pdf (10-mer) +2waj 2.40 2009 6.40 IC50=0.398uM // 2waj.pdf (SNB) +2y8c 2.10 2012 6.40 Ki=0.4uM // 2y8c.pdf (DUQ) +2zaz 1.80 2008 6.40 Ki=0.4uM // 2zaz.pdf (GK1) +2zdl 1.80 2008 6.40 Kd=402nM // 2zdk.pdf (45U) +3arq 1.50 2011 6.40 Kd=0.4uM // 3arp.pdf (DM5) +3dz4 1.84 2009 6.40 IC50=400nM // 3dz2.pdf (C8M) +3jq9 2.30 2009 6.40 Ki=0.4uM // 3bmc.pdf (AX1) +3k1j 2.00 2010 6.40 Kd=0.4uM // 3k1j.pdf (ADP) +3kmc 1.80 2009 6.40 Ki=400nM // 3kmc.pdf (403) +3ll8 2.00 2011 6.40 Kd=0.4uM // 3ll8.pdf (11-mer) +3lw0 1.79 2010 6.40 IC50=0.4uM // 3lw0.pdf (CCX) +3o3j 3.00 2011 6.40 Ki=400nM // 3o3j.pdf (BB4) +3pn3 1.30 2011 6.40 Ki=400nM // 3pn3.pdf (PN3) +3rsb 2.80 2011 6.40 Kd=0.4uM // 3rsb.pdf (GTP) +3s72 1.60 2011 6.40 Kd=400nM // 3s71.pdf (EVE) +3sfi 2.31 2011 6.40 IC50=0.4uM // 3sdg.pdf (3SF) +3szm 2.63 2011 6.40 Kd=0.4uM // 3szm.pdf (10-mer) +3tf6 2.35 2011 6.40 Kd=0.40uM // 3tf6.pdf (DBH) +3zll 2.00 2013 6.40 Kd=0.395uM // 4arw.pdf (4WF) +3zs1 2.60 2011 6.40 IC50=0.4uM // 3zs0.pdf (PVW) +4afj 1.98 2012 6.40 IC50=398nM // 4afj.pdf (SJJ) +4c7t 2.05 2014 6.40 IC50=0.4uM // 4c7t.pdf (5RI) +4cff 3.92 2013 6.40 Kd=0.40uM // 4cfe.pdf (C1V) +4cga 1.74 2014 6.40 Kd=0.4uM // 4cg8.pdf (QLW) +4dpf 1.80 2012 6.40 IC50=400nM // 4dpf.pdf (0LG) +4e26 2.55 2012 6.40 IC50=0.4uM // 4e26.pdf (734) +4eu0 1.70 2012 6.40 Kd=0.4uM // 4etz.pdf (C2E) +4ff8 2.40 2013 6.40 IC50=0.40uM // 4feq.pdf (14S) +4hcv 1.48 2012 6.40 IC50=0.40uM // 4hct.pdf (13J) +4je7 2.10 2014 6.40 Kd=395nM // 4je7.pdf (BB2) +4jj7 1.18 2013 6.40 IC50=0.4uM // 4jj7.pdf (6-mer) +4m3b 2.00 2014 6.40 IC50=0.40uM // 4m3b.pdf (2B2) +4mbc 1.75 2013 6.40 IC50=400nM // 4mb9.pdf (28G) +4mss 1.80 2013 6.40 Ki=0.4uM // 4mss.pdf (2CZ) +4o3u 3.04 2014 6.40 Kd=0.4uM // 4o3t.pdf (15-mer) +4p00 3.20 2014 6.40 Kd=0.4uM // 4p00.pdf (C2E) +4p02 2.65 2014 6.40 Kd=0.4uM // 4p00.pdf (C2E) +4pax 2.80 1998 6.40 IC50=0.4uM // 4pax.pdf (NU1) +4pmp 1.80 2014 6.40 Kd~400nM // 4pmm.pdf (31W) +4qnu 2.60 2014 6.40 Kd=0.40uM // 4qnu.pdf (GEK) +4qtc 1.40 2014 6.40 IC50=398nM // 4qta.pdf (38Z) +4r1y 2.00 2015 6.40 IC50=400nM // 4r1v.pdf (3EH) +4rse 2.39 2015 6.40 IC50=396nM // 4rsc.pdf (A6V) +4u79 2.23 2014 6.40 IC50=0.40uM // 4u6r.pdf (3EL) +4whl 2.71 2014 6.40 IC50=0.40uM // 4rcp.pdf (5-mer) +4x1r 2.10 2015 6.40 Kd=0.4uM // 4x1n.pdf (10-mer) +4xbd 1.45 2015 6.40 IC50=0.4uM // 4xbb.pdf (M40) +4xy8 1.70 2015 6.40 Kd=397nM // 4xy8.pdf (43U) +4yv9 1.95 2015 6.40 IC50=0.4uM // 4yv9.pdf (11-mer) +4zxy 2.06 2015 6.40 Ki=400nM // 4zxx.pdf (4T1) +5a4e 2.68 2016 6.40 IC50=0.4uM // 5a3x.pdf (7QQ) +5c5h 2.40 2015 6.40 Kd=394nM // 5c5h.pdf (4YB) +5dgm 2.86 2016 6.40 IC50=0.4uM // 5dgm.pdf (59Z) +5e0l 1.31 2015 6.40 Kd=0.4uM // 5e0l.pdf (14-mer) +5f1u 2.35 2016 6.40 IC50=400nM // 5f1u.pdf (3VN) +5g61 2.40 2017 6.40 Kd=0.4uM // 5g5z.pdf (FNY) +5hh6 1.80 2017 6.40 Ki=0.4uM // 5hh4.pdf (60N) +5hz8 1.12 2016 6.40 Ki=0.4uM // 5hz6.pdf (65Z) +5iuh 2.10 2016 6.40 IC50=402nM // 5iug.pdf (34Y) +5l8y 2.14 2018 6.40 Ki=398nM // 5g2b.pdf (CVA) +5l9h 2.25 2018 6.40 IC50=0.4uM // 5g2b.pdf (CVL) +5nsx 1.80 2018 6.40 IC50=400nM // 5nsx.pdf (97K) +5ovg 2.30 2019 6.40 IC50=400nM // 5ove.pdf (AWZ) +5tex 2.15 2017 6.40 IC50=0.4uM // 5kcx.pdf (7AU) +5uk8 2.50 2017 6.40 Kd=0.4uM // 5uk8.pdf (8DV) +5ura 1.85 2017 6.40 Ki=0.4uM // 5ur9.pdf (8KS) +5v24 2.50 2017 6.40 IC50=400nM // 5v19.pdf (8V7) +5vqv 2.58 2017 6.40 IC50=0.4uM // 5vqq.pdf (9J1) +5wa7 2.20 2018 6.40 Ki=0.4uM // 5w44.pdf (KU4) +5wdc 2.10 2018 6.40 Ki=0.4uM // 5w44.pdf (G2K) +6bny 3.34 2018 6.40 Kd=0.4uM // 5w5v.pdf (E0M) +6coj 1.40 2018 6.40 Kd=0.4uM // 6coj.pdf (F8G) +6dzv 4.20 2019 6.40 Kd=400nM // 6d9g.pdf (HJM) +6f92 1.90 2018 6.40 Ki=0.4uM // 6f90.pdf (MVL) +6fel 2.84 2018 6.40 Kd<0.4uM // 6eww.pdf (8-mer) +6g5u 1.70 2019 6.40 Kd=395nM // 6g5l.pdf (ENN) +6gvz 1.54 2018 6.40 Kd=0.4uM // 6gvz.pdf (CHO) +6idb 2.50 2019 6.40 Kd=0.4uM // 6icw.pdf (3-mer) +6npu 2.33 2019 6.40 IC50=0.40uM // 6npe.pdf (KWV) +6o9b 2.20 2019 6.40 Kd>400nM // 6o9b.pdf (9-mer) +6oa3 1.90 2019 6.40 IC50=0.4uM // 6o9x.pdf (M0M) +6qw8 1.10 2019 6.40 IC50=400nM // 6qw7.pdf (MK7) +6rj3 1.42 2019 6.40 IC50=0.4uM // 6rih.pdf (K58) +1i80 2.00 2001 6.41 Kd=0.39uM // 1i80.pdf (9HX) +1pye 2.00 2004 6.41 Ki=386nM // 1pye.pdf (PM1) +1syh 1.80 2005 6.41 Ki=393nM // 1syh.pdf (CPW) +1xor 1.54 2004 6.41 IC50=0.39uM // 1xor.pdf (ZAR) +2cgf 2.20 2006 6.41 Kd=0.39uM // 2cgf.pdf (P2N) +2oj9 2.00 2007 6.41 IC50=0.39uM // 2oj9.pdf (BMI) +2qki 2.40 2007 6.41 Kd=0.39uM // 2qki.pdf (13-mer) +2qnp 1.41 2008 6.41 Ki=0.39uM // 2pqz.pdf (QN2) +2wmw 2.43 2009 6.41 IC50=0.39uM // 2wmq.pdf (ZYW) +2xxn 1.60 2011 6.41 Kd=0.39uM // 2xxn.pdf (15-mer) +2xxw 2.30 2011 6.41 Ki=390nM // 2xxw.pdf (GLU) +2xxx 2.10 2011 6.41 Ki=390nM // 2xxx.pdf (GLU) +2zdm 1.93 2008 6.41 Kd=386nM // 2zdk.pdf (46U) +3k5x 1.40 2010 6.41 Ki=390nM // 3itc.pdf (P8D) +3mxy 2.30 2011 6.41 Kd=384.8nM // 3mxc.pdf (9-mer) +3r17 1.70 2011 6.41 Ki=390nM // 3r16.pdf (5UM) +4b5b 2.06 2012 6.41 IC50=0.387uM // 4arw.pdf (BBE) +4j0r 1.72 2013 6.41 IC50=0.386uM // 4j0r.pdf (1H2) +4jq7 2.73 2013 6.41 IC50=393nM // 4jq7.pdf (KJQ) +4o1b 1.65 2014 6.41 IC50=0.385uM // 4o13.pdf (DGB) +4o2f 1.90 2014 6.41 IC50=387nM // 4o2c.pdf (8-mer) +4zuo 1.33 2015 6.41 IC50=0.39uM // 4zum.pdf (XS6) +5c20 2.75 2016 6.41 IC50=0.3883uM // 5c1u.pdf (GHZ) +5cvd 1.30 2015 6.41 Kd=0.39uM // 5cvd.pdf (9-mer) +5dxe 1.50 2016 6.41 IC50=390nM // 5dx3.pdf (13-mer) +5ihh 1.35 2016 6.41 Kd=390nM // 5en3.pdf (6B5) +5jxn 1.38 2016 6.41 Kd=0.388uM // 5js3.pdf (6NN) +5u7j 1.90 2017 6.41 IC50=389.6nM // 5u7d.pdf (7XV) +5v79 2.25 2017 6.41 Kd=0.39uM // 5u0v.pdf (8Y4) +5wbz 2.40 2017 6.41 IC50=0.39uM // 5wbm.pdf (A4J) +5wre 1.95 2017 6.41 IC50=0.39uM // 5wre.pdf (7TL) +6ar2 1.55 2018 6.41 Kd=0.393uM // 6ar2.pdf (10-mer) +6hk6 2.35 2018 6.41 Kd=393nM // 6hk6.pdf (G8H) +6i65 1.50 2019 6.41 Kd=390.4nM // 6i61.pdf (H3Z) +6i8l 1.58 2018 6.41 IC50=0.39uM // 6i8b.pdf (H7Q) +6pfj 2.08 2019 6.41 Kd=0.39uM // 6pfj.pdf (C2E) +6py0 2.20 2019 6.41 Kd=386nM // 6pxz.pdf (RTL) +1o5a 1.68 2004 6.42 Ki=0.38uM // 1o5a.pdf (696) +1r17 1.86 2003 6.42 Kd=379nM // 1r17.pdf (16-mer) +1thl 1.70 1994 6.42 Ki=0.38uM // 1thl.pdf (0DB) +1tl1 2.90 2004 6.42 IC50=0.38uM // 1tl1.pdf (H18) +1w0y 2.50 2005 6.42 Ki=0.38uM // 1w0y.pdf (771) +2fw3 2.50 2007 6.42 IC50=0.38uM // 2fw3.pdf (BUI) +2j78 1.65 2006 6.42 Kd=384nM // 2j78.pdf (GOX) +2jle 2.90 2009 6.42 IC50=384nM // 2jle.pdf (I15) +2y36 2.70 2011 6.42 Kd=0.38uM // 2xzq.pdf (12-mer) +3d2e 2.35 2008 6.42 Kd=0.38uM // 3d2e.pdf (ATP) +3is9 2.55 2010 6.42 IC50=0.38uM // 3irx.pdf (AC7) +3rkb 2.00 2012 6.42 IC50=0.38uM // 3qqk.pdf (12Z) +4i5p 1.74 2013 6.42 IC50=0.377uM // 4i5m.pdf (1D1) +4itj 1.80 2013 6.42 IC50=377.2nM // 4ith.pdf (1HX) +4j0s 1.84 2013 6.42 IC50=0.382uM // 4j0r.pdf (1H3) +4m5o 2.00 2013 6.42 IC50=0.38uM // 4ln7.pdf (X48) +4ufh 2.16 2015 6.42 Ki=380nM // 4ufh.pdf (GIF) +4wnk 2.42 2015 6.42 IC50=0.38uM // 4wnk.pdf (453) +4x1n 1.80 2015 6.42 Kd=0.38uM // 4x1n.pdf (10-mer) +4zyc 1.95 2015 6.42 IC50=0.38uM // 4zyc.pdf (4SS) +5k4x 1.37 2016 6.42 IC50=0.38uM // 5k4x.pdf (6Q9) +5mm9 1.55 2017 6.42 IC50=0.38uM // 5mm9.pdf (8SH) +5ugg 1.20 2017 6.42 IC50=0.38uM // 5ugd.pdf (89M) +5x62 2.20 2017 6.42 Kd=379nM // 5x62.pdf (SAH) +6eiq 2.30 2018 6.42 Ki=383nM // 6eif.pdf (B6Z) +6ft3 1.28 2018 6.42 IC50=0.377uM // 6fsy.pdf (E5T) +6fzp 2.30 2019 6.42 Kd=0.38uM // 6fzf.pdf (14-mer) +6hvi 1.96 2018 6.42 IC50=0.380uM // 6hvh.pdf (GV5) +6j1l 2.30 2019 6.42 Kd=380nM // 6j1l.pdf (B6L) +6s9x 2.60 2019 6.42 IC50=381nM // 6s9w.pdf (L1W) +1fh9 1.72 2000 6.43 Ki=0.37uM // 1fh9.pdf (2-mer) +1n7j 2.70 2003 6.43 Ki=0.37uM // 1n7j.pdf (IDI) +1nax 2.70 2003 6.43 Ki=0.37uM // 1nax.pdf (IH5) +1t46 1.60 2004 6.43 IC50=0.37uM // 1t46.pdf (STI) +2b07 2.10 2005 6.43 Ki=0.37uM // 2b07.pdf (598) +2bzz 0.98 2006 6.43 Ki=0.37uM // 2bzz.pdf (AP5) +2cia 1.45 2006 6.43 Kd=370nM // 2ci9.pdf (11-mer) +2fqo 1.87 2006 6.43 Ki=0.37uM // 2fqo.pdf (HYI) +2ivu 2.50 2006 6.43 Ki=375nM // 2ivu.pdf (ZD6) +2q94 1.63 2008 6.43 IC50=0.37uM // 2q92.pdf (A04) +2xch 2.00 2010 6.43 IC50=374nM // 2xch.pdf (CKG) +3ask 2.90 2012 6.43 Kd=0.37uM // 3ask.pdf (13-mer) +3q4c 3.20 2011 6.43 IC50=370nM // 3q4c.pdf (RSW) +3v3l 1.65 2012 6.43 Kd=0.37uM // 3v3l.pdf (V3L) +4cik 1.78 2014 6.43 IC50=0.37uM // 4cik.pdf (XO3) +4d3h 2.00 2014 6.43 Kd=0.37uM // 4d3h.pdf (2BA) +4deb 3.05 2012 6.43 IC50=371nM // 3up7.pdf (NHJ) +4ge1 2.15 2013 6.43 Kd=370nM // 4ge1.pdf (TSS) +4m8t 3.00 2014 6.43 IC50=0.37uM // 4lv0.pdf (RMM) +4nh9 2.77 2014 6.43 Ki=375nM // 4nh7.pdf (2LC) +4q4r 1.45 2014 6.43 Kd=369.2nM // 4q4o.pdf (SQO) +4wsk 1.92 2014 6.43 IC50=371.6nM // 4wsk.pdf (3U2) +4z2j 2.60 2015 6.43 IC50=0.374uM // 4z2g.pdf (M6G) +5w8j 1.55 2018 6.43 Kd=370nM // 5w8h.pdf (9Y7) +5yy4 1.59 2018 6.43 Kd=370nM // 5yy4.pdf (9-mer) +6c5h 1.99 2019 6.43 Kd=370nM // 6c5h.pdf (PSBP) +6eeo 1.72 2018 6.43 Ki=0.37uM // 6ebe.pdf (J6V) +6eo0 2.40 2017 6.43 IC50=0.37uM // 6enx.pdf (BVT) +6eqs 1.32 2017 6.43 IC50=0.37uM // 6enx.pdf (BV8) +6g9u 1.75 2018 6.43 Kd=370nM // 6fe0.pdf (ETK) +6m8q 2.49 2019 6.43 Kd=370nM // 6m8q.pdf (JBG) +6mhc 2.00 2019 6.43 IC50=0.37uM // 6mhb.pdf (JRM) +6n5c 1.95 2019 6.43 IC50=375nM // 6n5c.pdf (KDJ) +6rtw 1.90 2019 6.43 Kd=370nM // 6rtw.pdf (Y01) +6uii 2.65 2019 6.43 IC50=370nM // 6ufn.pdf (SS9) +1j4q NMR 2001 6.44 Kd=0.36uM // 1j4q.pdf (13-mer) +1jqe 1.91 2002 6.44 Ki=0.36uM // 1jqe.pdf (QUN) +1qti 2.50 1999 6.44 IC50=0.36uM // 1qti.pdf (GNT) +1svh 2.30 2005 6.44 IC50=360nM // 1svh.pdf (I08) +2jh5 2.50 2007 6.44 Ki=367nM // 2jh5.pdf (895) +2m0u NMR 2013 6.44 Kd=365nM // 2m0u.pdf (5-mer) +2pvm 2.00 2008 6.44 Ki=0.36uM // 2pvh.pdf (P29) +2vqj 2.10 2008 6.44 IC50=367nM // 2vqj.pdf (TFG) +2xnp 1.98 2011 6.44 IC50=0.36uM // 2xnm.pdf (WCX) +2y59 2.50 2011 6.44 Ki=0.36uM // 2y4a.pdf (ZA3) +3d7m 2.90 2009 6.44 Kd=0.36uM // 3d7m.pdf (GDP) +3ffu 2.80 2009 6.44 Kd=0.36uM // 3ef5.pdf (GTP) +3pfp 2.35 2011 6.44 Ki=360nM // 3pfp.pdf (035-036) +3s9y 1.70 2012 6.44 Ki=0.36uM // 3s9y.pdf (FNU) +3wyj 2.10 2015 6.44 IC50=0.36uM // 3wyj.pdf (H78) +3zmq 3.30 2014 6.44 IC50=0.36uM // 3zmp.pdf (10-mer) +4da5 2.40 2013 6.44 Ki=0.36uM // 4da5.pdf (0H7) +4ea1 2.46 2012 6.44 Ki=0.36uM // 4e9u.pdf (3RX) +4ea2 2.05 2012 6.44 Ki=0.36uM // 4e9u.pdf (RWZ) +4fmu 2.10 2012 6.44 Kd=360nM // 4fmu.pdf (0UM) +4jfk 1.15 2013 6.44 Kd=0.36uM // 4jfi.pdf (JFK) +4jfx 1.95 2013 6.44 Kd=360nM // 4jfx.pdf (12-mer) +4jg6 2.60 2013 6.44 IC50=0.36uM // 4jg6.pdf (1LB) +4l2k 2.10 2013 6.44 IC50=360nM // 4bs4.pdf (1V8) +4os6 1.75 2014 6.44 Ki=0.36uM // 4os1.pdf (14-mer) +4oya 2.03 2014 6.44 IC50=0.36uM // 4oya.pdf (1VE) +4pde 2.80 2015 6.44 Kd~364nM // 4pde.pdf (GDP) +4q3u 2.50 2014 6.44 Kd=0.36uM // 4q3q.pdf (NNH) +4qaa 2.70 2014 6.44 Kd=0.36uM // 4qaa.pdf (KK1) +4tjy 1.90 2014 6.44 IC50=0.367uM // 4pml.pdf (3GN) +4wz4 1.05 2015 6.44 IC50=0.36uM // 4wz4.pdf (3VU) +5al2 1.90 2015 6.44 IC50=360nM // 5aku.pdf (O53) +5fdo 2.80 2016 6.44 Ki=361nM // 5fc4.pdf (5X2) +5ivy 1.45 2016 6.44 Kd=0.36uM // 5isl.pdf (6EO) +5ny1 1.10 2018 6.44 Ki=366.7nM // 5nxg.pdf (9E5) +5vfd 1.93 2017 6.44 IC50=0.36uM // 5vfd.pdf (9CM) +5w44 2.10 2018 6.44 Ki=0.36uM // 5w44.pdf (GY6) +5w84 2.90 2017 6.44 IC50=360nM // 5w84.pdf (9YY) +5wbl 3.35 2017 6.44 Kd=0.36uM // 5wbl.pdf (16-mer) +5wef 2.00 2017 6.44 Ki=0.36uM // 5w3i.pdf (GY6) +6dqa 1.89 2018 6.44 IC50=0.36uM // 6dq4.pdf (H6V) +6e5s 2.06 2019 6.44 Kd=367nM // 6e5s.pdf (RET) +6ekd 2.10 2018 6.44 IC50=363nM // 6ekd.pdf (B9K) +6hqy 2.50 2018 6.44 Kd=367nM // 6hqy.pdf (GKW) +6qr3 1.61 2019 6.44 Kd=0.36uM // 6qr3.pdf (JE8) +3d32 1.30 2008 6.45 Kd=354nM // 3d32.pdf (12-mer) +3qw5 1.60 2012 6.45 Ki=358nM // 3qw5.pdf (5-mer) +4kwo 1.32 2014 6.45 Ki=353nM // 4kwo.pdf (1UD) +5fut 1.60 2016 6.45 Kd=352nM // 5fut.pdf (PQ7) +5jss 1.19 2016 6.45 Kd=0.354uM // 5js3.pdf (6NG) +5m7m 2.70 2017 6.45 IC50=357nM // 5m7m.pdf (7HR) +5uwm 1.62 2017 6.45 IC50=356nM // 5uwk.pdf (8OA) +5ye9 1.88 2018 6.45 IC50=355nM // 5ye7.pdf (8U6) +6n5h 1.72 2019 6.45 IC50=357.9nM // 6n3k.pdf (AUB) +6oht 3.20 2019 6.45 IC50=351nM // 6oht.pdf (MKM) +1gt3 1.80 2003 6.46 Kd=0.35uM // 1gt3.pdf (DHM) +1m2r 1.70 2003 6.46 Ki=0.35uM // 1m2r.pdf (MNY) +1q4w 1.93 2004 6.46 Ki=0.35uM // 1q4w.pdf (DQU) +1r5y 1.20 2004 6.46 Ki=0.35uM // 1r5y.pdf (DQU) +1ro6 2.00 2004 6.46 Ki=350nM // 1ro6.pdf (ROL) +1w2k 3.00 2005 6.46 Ki=0.35uM // 1w2k.pdf (380) +1wbn 2.40 2005 6.46 IC50=0.35uM // 1wbn.pdf (L09) +2c6m 1.90 2005 6.46 IC50=0.35uM // 2c6m.pdf (DT5) +2ohv 2.50 2007 6.46 IC50=0.35uM // 2ohv.pdf (NHL) +2vwu 2.00 2008 6.46 IC50=0.35uM // 2vwu.pdf (7X1) +2xd9 1.95 2010 6.46 Ki=0.35uM // 2xd9.pdf (XD9) +2xdx 2.42 2010 6.46 Kd=0.35uM // 2xdk.pdf (WOE) +2y4m 2.70 2011 6.46 Kd=0.345uM // 2y4j.pdf (GDX) +3anr 2.60 2010 6.46 IC50=0.35uM // 3anq.pdf (HRM) +3i6m 2.26 2010 6.46 IC50=0.35uM // 3i6m.pdf (G3X) +3kdu 2.07 2010 6.46 IC50=347nM // 3kdt.pdf (NKS) +3o8p 2.10 2010 6.46 Kd=350nM // 3o8p.pdf (BMU) +3pd8 2.48 2010 6.46 Ki=348nM // 3pd8.pdf (HA7) +3tnh 3.20 2012 6.46 IC50=0.35uM // 3tnh.pdf (F18) +3zy2 1.54 2011 6.46 Kd=0.35uM // 3zy2.pdf (GDP) +4dgn 1.75 2012 6.46 IC50=0.35uM // 4dgm.pdf (LU2) +4hyb 1.70 2013 6.46 Kd=0.35uM // 4ezo.pdf (11-mer) +4m0y 1.70 2014 6.46 Kd=0.35uM // 4m0y.pdf (M0Y) +4n07 1.87 2013 6.46 Kd=0.35uM // 4n07.pdf (2J9) +4w4y 2.30 2015 6.46 IC50=344.8nM // 4w4v.pdf (3HQ) +4x2i 1.20 2015 6.46 IC50=0.35uM // 4x2i.pdf (3X0) +4ymh 1.88 2015 6.46 Kd=0.35uM // 4ymg.pdf (SAH) +5ap4 2.85 2015 6.46 IC50=350nM // 5ap0.pdf (O38) +5dbm 1.86 2016 6.46 Kd=0.35uM // 4yk0.pdf (58N) +5efj 1.73 2016 6.46 Ki=350nM // 5edu.pdf (4-mer) +5fl0 1.95 2016 6.46 Ki=350nM // 5fl0.pdf (71I) +5hka 2.05 2016 6.46 IC50=0.35uM // 5hk9.pdf (64N) +5iwg 1.66 2016 6.46 Ki=0.346uM // 5iwg.pdf (IWX) +5ndd 2.80 2017 6.46 Kd=344nM // 5ndd.pdf (8TZ) +5o91 3.20 2017 6.46 Kd=349nM // 5mrb.pdf (C5N) +5uc4 2.05 2018 6.46 Kd=0.35uM // 5uc4.pdf (83S) +5vb5 2.23 2017 6.46 Kd=0.35uM // 5vb5.pdf (92A) +5w4e 2.18 2018 6.46 Kd=0.349uM // 5w4e.pdf (16-mer) +6epy 2.04 2018 6.46 Kd=0.347uM // 6epy.pdf (RAF) +6qi7 2.50 2019 6.46 Kd=0.35uM // 6qi7.pdf (PLM) +7abp 1.67 1991 6.46 Kd=0.35uM // 7abp.pdf (FCA/FCB) +1aqj 2.60 1997 6.47 Kd=0.34uM // 1aqj.pdf (SFG) +1bxl NMR 1997 6.47 Kd=0.34uM // 1bxl.pdf (16-mer) +1j01 2.00 2002 6.47 Ki=0.34uM // 1j01.pdf (XIL) +1o9k 2.60 2003 6.47 Kd=0.34uM // 1o9k.pdf (18-mer) +1wbt 2.00 2005 6.47 IC50=0.34uM // 1wbt.pdf (WBT) +2o64 2.44 2007 6.47 IC50=0.34uM // 2o3p.pdf (MYU) +2xu4 1.12 2011 6.47 IC50=0.34uM // 2xu1.pdf (DJT) +3cm2 2.50 2008 6.47 Ki=340nM // 3clx.pdf (X23) +3gcq 2.00 2009 6.47 Kd=342nM // 3gcp.pdf (1BU) +3s78 1.98 2011 6.47 Kd=340nM // 3s71.pdf (EVJ) +3tfp 2.00 2012 6.47 Ki=0.34uM // 3tfn.pdf (03L) +3zh8 2.74 2013 6.47 Kd=0.341uM // 3zh8.pdf (C58) +4aft 3.20 2012 6.47 Kd=342nM // 4afo.pdf (QMR) +4fea 3.79 2012 6.47 Ki=0.34uM // 4fea.pdf (0TE) +4ju4 2.40 2013 6.47 IC50=0.34uM // 4ju3.pdf (1O3) +4jzb 1.90 2014 6.47 Kd=342.5nM // 4jzb.pdf (P2H) +4mhy 1.38 2014 6.47 Ki=0.342uM // 4mhy.pdf (PBD) +4mq6 1.70 2014 6.47 Kd=340nM // 4mq6.pdf (29W) +4psx 2.51 2014 6.47 Kd=0.34uM // 4psw.pdf (15-mer) +4rd3 1.69 2015 6.47 Kd=0.34uM // 4rcy.pdf (GDP) +4uv8 2.80 2014 6.47 IC50=0.335uM // 4uv8.pdf (D69) +4zhl 2.06 2015 6.47 Kd=0.34uM // 4zhl.pdf (10-mer) +4zji 1.99 2015 6.47 Kd=340nM // 4zji.pdf (4OQ) +5ai1 2.10 2015 6.47 Kd=0.34uM // 5ai1.pdf (EQU) +5c11 2.80 2015 6.47 Kd=0.34uM // 5c11.pdf (10-mer) +5cgv 2.17 2016 6.47 Ki=0.34uM // 5cgv.pdf (0N8) +5he5 1.55 2016 6.47 Ki=336nM // 5hd0.pdf (60S) +5j8u 1.75 2017 6.47 Kd=340nM // 5j20.pdf (6DL) +5mes 2.24 2017 6.47 Kd=0.34uM // 5ku9.pdf (7LT) +5nsp 2.30 2017 6.47 IC50=0.34uM // 5nob.pdf (97E) +5y21 1.77 2018 6.47 Kd=0.34uM // 5xvw.pdf (14-mer) +6b4l 2.25 2017 6.47 Ki=0.34uM // 5vkc.pdf (CJY) +6d8e 2.54 2018 6.47 IC50=340nM // 6d8e.pdf (FZP) +6ilz 3.26 2019 6.47 IC50=0.34uM // 6ilz.pdf (AFU) +6np3 1.15 2019 6.47 Kd=0.34uM // 6np2.pdf (LLL) +6ntj 1.90 2019 6.47 Kd=0.34uM // 6np2.pdf (LLL) +6pxc 1.60 2019 6.47 Kd=0.335uM // 6pxc.pdf (14-mer) +6qzb 2.00 2019 6.47 Kd=0.34uM // 6qxj.pdf (JLK) +1c50 2.30 1999 6.48 IC50=334nM // 1c50.pdf (CHI) +1f4g 1.75 2000 6.48 Ki=330nM // 1f4g.pdf (TP4) +1gpn 2.35 2002 6.48 Ki=0.334uM // 1gpn.pdf (HUB) +1q9m 2.30 2003 6.48 IC50=0.33uM // 1q9m.pdf (ROL) +1rpj 1.80 1999 6.48 Kd=0.33uM // 1rpj.pdf (ALL) +2f89 2.60 2006 6.48 Ki=331nM // 2f89.pdf (210) +2hz0 2.10 2007 6.48 IC50=330nM // 2hyy.pdf (GIN) +2nqg 2.04 2007 6.48 IC50=333nM // 2nqg.pdf (NQG) +2oz5 2.00 2007 6.48 Ki=0.33uM // 2oz5.pdf (7XY) +2q2n 1.80 2008 6.48 Kd=0.33uM // 2q2n.pdf (H01) +2w6p 1.85 2009 6.48 IC50=0.333uM // 2w6m.pdf (OA4) +2w71 1.99 2009 6.48 IC50=0.334uM // 2w6m.pdf (L23) +2wnj 1.80 2009 6.48 Kd=330nM // 2wn9.pdf (ZY7) +2x24 2.40 2011 6.48 IC50=0.33uM // 2x24.pdf (X24) +2y5l 2.20 2011 6.48 IC50=0.33uM // 2y5k.pdf (RO8) +3cph 2.90 2008 6.48 Kd=0.33uM // 3cph.pdf (GDP) +3g3r 2.00 2009 6.48 Kd=0.33uM // 3g3r.pdf (ANP) +3gsm 2.40 2009 6.48 Ki=0.33uM // 2wca.pdf (VPU) +3ieo 2.00 2010 6.48 Ki=331nM // 3ieo.pdf (AMJ) +3nc9 2.40 2010 6.48 IC50=330nM // 3nbv.pdf (TR3) +3ogx 2.80 2010 6.48 Kd=0.33uM // 3ogx.pdf (H1S) +3p3u 1.50 2011 6.48 IC50=0.3291uM // 3p3r.pdf (3M4) +4e67 2.10 2012 6.48 Kd=330nM // 4e67.pdf (8-mer) +4kon 2.60 2013 6.48 Kd=0.33uM // 4kol.pdf (SIA-GAL) +4mg8 1.85 2014 6.48 Kd=0.33uM // 4mg5.pdf (27J) +4n7e 2.70 2014 6.48 IC50=330nM // 4n7e.pdf (2JQ) +4nat 1.72 2014 6.48 IC50=330nM // 4nah.pdf (2W5) +4pvv 2.50 2014 6.48 Kd=0.33uM // 4o1g.pdf (HO4) +4q0a 1.90 2014 6.48 Kd=0.33uM // 4q0a.pdf (4OA) +4q3t 2.14 2014 6.48 Kd=0.33uM // 4q3q.pdf (HAR) +4yoi 1.82 2015 6.48 IC50=0.33uM // 4yo9.pdf (4F4) +5etq 1.96 2016 6.48 Kd=0.33uM // 5etk.pdf (YH2) +5fq9 1.50 2016 6.48 IC50=0.33uM // 5fq9.pdf (C6S) +5gic 2.35 2016 6.48 Kd=330.9nM // 5gic.pdf (DLC) +5may 1.65 2017 6.48 Kd=0.328uM // 5may.pdf (PK6) +5mfs 1.57 2017 6.48 Ki=330nM // 5mfr.pdf (7ML) +5wgq 2.30 2018 6.48 IC50=0.33uM // 5wgd.pdf (13-mer) +5yve 3.40 2018 6.48 IC50=0.33uM // 5yve.pdf (AF9) +5yyf 1.90 2018 6.48 Kd=0.33uM // 5yyf.pdf (7-mer) +6a73 2.45 2019 6.48 Kd=0.33uM // 6a73.pdf (3.2.1.17) +6bx6 2.90 2018 6.48 IC50=0.33uM // 6bx6.pdf (EDJ) +6e7v 2.60 2019 6.48 Kd=331nM // 6e7v.pdf (T88) +6ek3 1.60 2018 6.48 IC50=330nM // 6ek3.pdf (OUL) +6fe0 1.91 2018 6.48 Kd=330nM // 6fe0.pdf (V90) +6hvr 2.70 2019 6.48 IC50=330nM // 6htb.pdf (GRW) +6ql1 1.42 2019 6.48 Kd=330nM // 6ql1.pdf (V50) +1dl7 2.35 2000 6.49 Kd=0.32uM // 1dl7.pdf (NCH) +1fsw 1.90 2001 6.49 Ki=0.32uM // 1fsw.pdf (CTB) +1ru2 1.48 2004 6.49 Kd=0.32uM // 1ru2.pdf (APC) +1s4d 2.70 2004 6.49 Ki=0.32uM // 1s4d.pdf (SAH) +1x11 2.50 1998 6.49 Kd=0.32uM // 1x11.pdf (14-mer) +2h02 2.30 2006 6.49 IC50=0.32uM // 2h02.pdf (2UN) +2qf6 3.10 2008 6.49 Ki=0.32uM // 2qf6.pdf (A56) +2ygu 2.60 2011 6.49 Kd=0.322uM // 2ygu.pdf (HP6) +3ara 1.70 2010 6.49 IC50=0.32uM // 3ara.pdf (MKH) +3bft 2.27 2008 6.49 Ki=323nM // 3bft.pdf (S2P) +3bum 2.00 2008 6.49 Kd=0.32uM // 3bum.pdf (13-mer) +3h0j 2.80 2010 6.49 IC50=325nM // 3h0j.pdf (B36) +3mho 1.15 2010 6.49 Kd=0.32uM // 3mho.pdf (J43) +3mj5 2.63 2010 6.49 IC50=0.32uM // 3mj5.pdf (GRM) +3muf 2.30 2011 6.49 Kd=0.32uM // 3muf.pdf (S3P) +3nw3 2.50 2010 6.49 Kd=0.32uM // 3ng4.pdf (MU2) +3qar 2.65 2011 6.49 IC50=0.32uM // 3qaq.pdf (QAR) +3qel 2.60 2011 6.49 Kd=320nM // 3qel.pdf (QEL) +3s0b 1.22 2011 6.49 Kd=0.32uM // 3s0b.pdf (FNA) +3u6a 2.20 2011 6.49 IC50=0.324uM // 3u6a.pdf (18P) +3u8h 2.30 2012 6.49 IC50=0.32uM // 3u8d.pdf (BHP) +3wut 2.30 2015 6.49 Kd=323nM // 3wut.pdf (14-mer) +4brx 2.05 2013 6.49 IC50=0.32uM // 4brx.pdf (KGW) +4d8s 2.40 2013 6.49 IC50=0.32uM // 4d8s.pdf (0HX) +4eoy 2.22 2013 6.49 Kd=326nM // 4eoy.pdf (8-mer) +4gv8 2.10 2013 6.49 Kd=0.32uM // 4gv8.pdf (DUP) +4hw3 2.40 2013 6.49 Ki=0.32uM // 4hw2.pdf (19G) +4mwb 2.31 2014 6.49 IC50=324nM // 4mvw.pdf (2EK) +4v11 1.95 2015 6.49 Kd=324nM // 4v11.pdf (10-mer) +4yee 2.00 2015 6.49 Kd=0.32uM // 4yee.pdf (4CQ) +4z68 1.86 2015 6.49 Kd=0.32uM // 4z68.pdf (12-mer) +5ar7 2.71 2015 6.49 IC50=320nM // 5ar3.pdf (SR8) +5cu4 1.56 2016 6.49 Kd=0.320uM // 5cu4.pdf (54S) +5h19 1.90 2017 6.49 IC50=0.32uM // 5h13.pdf (LQF) +5i2f 1.25 2016 6.49 Kd=0.32uM // 5i2e.pdf (BS5) +5nw2 2.20 2017 6.49 Kd=320nM // 5nvv.pdf (9B8) +5nxq 2.41 2017 6.49 Kd=0.32uM // 5nxq.pdf (19-mer) +5oq7 2.10 2017 6.49 Ki=0.322uM // 5oop.pdf (A0Q) +5tuo 2.50 2017 6.49 Ki=323nM // 5tt3.pdf (1SA) +5vd0 2.13 2017 6.49 Kd=324nM // 5v5y.pdf (8X7) +5vnd 2.20 2017 6.49 IC50=320nM // 5vnd.pdf (9ES) +5xhz 1.32 2018 6.49 Kd=0.32uM // 5xhz.pdf (11-mer) +6dqb 1.79 2018 6.49 IC50=0.32uM // 6dq4.pdf (HZM) +6fky 2.98 2018 6.49 Ki=320nM // 6fky.pdf (8-mer) +6fpu 1.36 2019 6.49 Kd=321nM // 6fmn.pdf (E48) +6ftw 2.16 2019 6.49 Ki=0.32uM // 6ftw.pdf (E6Z) +6hv5 3.00 2019 6.49 IC50=325nM // 6htb.pdf (GQH) +6q54 1.40 2019 6.49 Ki=0.32uM // 6q54.pdf (HJ8) +6qz6 1.90 2019 6.49 Kd=0.32uM // 6qxj.pdf (JLE) +6qz7 2.20 2019 6.49 Kd=0.32uM // 6qxj.pdf (JLE) +1xa5 2.12 2004 6.50 Kd=316nM // 1xa5.pdf (KAR) +2g72 2.00 2007 6.50 Ki=315nM // 2g70.pdf (F21) +2gj4 1.60 2007 6.50 IC50=319nM // 2gj4.pdf (2TH) +2weg 1.10 2009 6.50 Kd=314nM // 2weg.pdf (FBV) +3bwj 2.30 2009 6.50 Kd=0.319uM // 3bwj.pdf (ARX) +3qcs 2.49 2011 6.50 IC50=0.316uM // 3qcq.pdf (3Q1) +4ith 2.25 2013 6.50 IC50=316.9nM // 4ith.pdf (RCM) +4kzu 2.10 2013 6.50 Ki=313nM // 4bs4.pdf (A73) +4mme 2.50 2013 6.50 Kd=318nM // 4mm4.pdf (29Q) +4mw4 2.50 2014 6.50 IC50=316nM // 4mvw.pdf (2EB) +4oc0 1.85 2014 6.50 Ki=318nM // 4oc0.pdf (2R7) +4qws 3.00 2015 6.50 IC50=0.316uM // 4qux.pdf (3BV) +4yxi .96 2016 6.50 Kd=318.8nM // 4yx4.pdf (4J8) +5kew 2.10 2016 6.50 Kd=315.4nM // 5kev.pdf (6SB) +5tt8 2.40 2017 6.50 Ki=315nM // 5tt3.pdf (D8W) +6o5t 2.10 2019 6.50 Ki=0.316uM // 6d15.pdf (L8J) +6rfw 2.18 2019 6.50 Ki=316nM // 6gxq.pdf (K1Q) +1h3c 2.90 2003 6.51 IC50=306nM // 1h3c.pdf (R79) +1vwf 1.92 1998 6.51 Kd=310nM // 1vwf.pdf (9-mer) +2jdh 1.10 2007 6.51 Kd=0.31uM // 2jdh.pdf (3-mer) +2jkt 3.40 2008 6.51 Kd=0.31uM // 2jkr.pdf (11-mer) +2usn 2.20 1998 6.51 Ki=0.31uM // 2usn.pdf (IN8) +2wtc 3.00 2009 6.51 IC50=0.31uM // 2wtc.pdf (VGM) +2xjj 1.90 2010 6.51 Kd=0.31uM // 2xab.pdf (L81) +2y56 3.59 2011 6.51 Kd=0.31uM // 2y54.pdf (V11) +3cj4 2.07 2008 6.51 Kd=0.31uM // 3ciz.pdf (SX5) +3gds 2.85 2009 6.51 Kd=0.31uM // 3gco.pdf (10-mer) +3hf8 1.85 2010 6.51 Ki=0.31uM // 3hf8.pdf (ML0) +3hv4 2.60 2009 6.51 IC50=310nM // 3hv3.pdf (L51) +3k5u 2.35 2010 6.51 IC50=309nM // 3k5u.pdf (PFQ) +3r93 2.06 2011 6.51 Kd=0.31uM // 3r93.pdf (15-mer) +3wmc 2.10 2014 6.51 Ki=0.31uM // 3wmb.pdf (NF6) +4bo9 2.90 2013 6.51 IC50=0.31uM // 4bnt.pdf (3X3) +4e3o 1.60 2012 6.51 Ki=310nM // 4e3i.pdf (0NG) +4fut 2.00 2012 6.51 Kd=0.31uM // 4fut.pdf (ATP) +4hlg 2.00 2012 6.51 IC50=0.31uM // 4hki.pdf (20B) +4nka 2.19 2013 6.51 Kd=311.4nM // 4nka.pdf (2K7) +4zbi 2.50 2015 6.51 Ki=0.31uM // 4zbf.pdf (4M6) +5fdp 2.25 2016 6.51 IC50=309nM // 5fdp.pdf (5WR) +5j31 2.40 2016 6.51 Kd=0.31uM // 5j31.pdf (10-mer) +5jvi 1.12 2016 6.51 Kd=0.31uM // 5js3.pdf (6QC) +5kqf 1.98 2016 6.51 IC50=0.31uM // 5kqf.pdf (6WD) +5lgt 3.00 2017 6.51 IC50=0.31uM // 5lgt.pdf (6W3) +5t8o 2.41 2017 6.51 Ki=0.31uM // 5t8f.pdf (76Z) +6bix 2.20 2018 6.51 IC50=0.31uM // 6bij.pdf (13-mer) +6faf 1.99 2018 6.51 Ki=306.1nM // 6f3b.pdf (D3B) +6idz 2.71 2019 6.51 Kd=0.31uM // 6icw.pdf (3-mer) +6if0 1.80 2019 6.51 Kd=0.31uM // 6if0.pdf (A59) +6nyv 2.43 2019 6.51 Kd=312nM // 6nyv.pdf (LBD) +1alw 2.03 1998 6.52 Ki=0.3uM // 1alw.pdf (ISA) +1ct8 2.20 1999 6.52 Kd=0.3uM // 1ct8.pdf (TAA) +1esz 2.00 2002 6.52 Kd=0.3uM // 1esz.pdf (CPO) +1g74 1.70 2003 6.52 Kd=0.30uM // 1g74.pdf (OLA) +1gt4 2.10 2003 6.52 Kd=0.3uM // 1gt4.pdf (UNA) +1h28 2.80 2003 6.52 Kd=0.3uM // 1h25.pdf (11-mer) +1j80 2.10 2001 6.52 Kd=0.3uM // 1j7z.pdf (15-mer) +1k3q NMR 2001 6.52 Kd=0.3uM // 1k3n.pdf (13-mer) +1k9s 2.00 2001 6.52 Ki=0.30uM // 1k9s.pdf (FM2) +1m21 1.80 2002 6.52 Ki<0.3uM // 1m21.pdf (4-mer) +1mqh 1.80 2003 6.52 IC50=0.30uM // 1mqh.pdf (BWD) +1qy1 1.70 2004 6.52 Kd=0.3uM // 1qy1.pdf (PRZ) +1rsd 2.50 2004 6.52 IC50=0.30uM // 1rsd.pdf (PSB) +1w1d 1.50 2004 6.52 Ki=0.30uM // 1w1d.pdf (4IP) +1zhy 1.60 2005 6.52 Kd=300nM // 1zhy.pdf (CLR) +2f9b 2.54 2006 6.52 Ki=0.3uM // 2f9b.pdf (N1H) +2fx8 2.20 2006 6.52 Kd=302nM // 2fx7.pdf (12-mer) +2gz7 1.86 2006 6.52 IC50=0.3uM // 2gz7.pdf (D3F) +2h4g 2.50 2006 6.52 Ki=0.3uM // 2h4g.pdf (694) +2ima 1.94 2007 6.52 Ki=300nM // 2ilp.pdf (GB4) +2jql NMR 2008 6.52 Kd=0.3uM // 2jqi.pdf (10-mer) +2nn7 1.85 2007 6.52 Kd=0.3uM // 2nmx.pdf (M29) +2nt7 2.10 2007 6.52 Ki=0.30uM // 2nt7.pdf (902) +2ntf 3.18 2007 6.52 Kd=300nM // 2ntf.pdf (OHM) +2o4h 2.70 2007 6.52 Ki=300nM // 2o4h.pdf (AS9) +2off 2.20 2007 6.52 IC50=0.3uM // 2off.pdf (OFF) +2oxy 1.81 2007 6.52 Ki=0.30uM // 2oxd.pdf (K17) +2pfy 1.95 2007 6.52 Kd=0.3uM // 2pfy.pdf (PCA) +2rc8 1.45 2008 6.52 IC50=0.3uM // 2rc8.pdf (DSN) +2v3e 2.00 2007 6.52 Ki=0.3uM // 2v3d.pdf (NND) +2vev 1.80 2007 6.52 IC50=300nM // 2veu.pdf (IZ2) +2w0p 1.90 2008 6.52 Kd=0.3uM // 2w0p.pdf (15-mer) +2w73 1.45 2009 6.52 Kd=0.3uM // 2w73.pdf (17-mer) +2x2k 2.60 2010 6.52 IC50=0.30uM // 2x2k.pdf (X2K) +2zft 1.76 2009 6.52 Kd=300nM // 2zdk.pdf (10U) +3bva 1.05 2008 6.52 Kd=0.30uM // 3bva.pdf (2NC) +3c10 2.00 2008 6.52 IC50=0.3uM // 3c0z.pdf (TSN) +3dx3 1.42 2009 6.52 Ki=300nM // 3dx0.pdf (YTB) +3g2v 2.10 2009 6.52 Kd=0.3uM // 3g2v.pdf (13-mer) +3hio 2.00 2009 6.52 Ki=300nM // 3hio.pdf (C2X) +3hjo 1.95 2009 6.52 Kd=0.3uM // 3hjo.pdf (EAA) +3hzv 1.90 2010 6.52 Kd=0.3uM // 3hzk.pdf (KDA&KDO) +3ljj 1.55 2010 6.52 Kd=300nM // 2zdk.pdf (10U) +3o9p 2.07 2011 6.52 Kd=0.3uM // 3o9p.pdf (MHI) +3p4q 3.35 2010 6.52 Ki=0.3uM // 3p4p.pdf (OAA) +3qkk 2.30 2011 6.52 IC50=0.3uM // 3qkk.pdf (SMH) +3rwf 2.60 2012 6.52 IC50=305nM // 3rwc.pdf (9-mer) +3uo4 2.45 2012 6.52 Kd=299nM // 3unj.pdf (0C0) +3zm6 1.84 2013 6.52 IC50=0.30uM // 3zm5.pdf (2GN) +4aig 2.00 1998 6.52 IC50=0.3uM // 4aig.pdf (FLX) +4bo3 2.50 2013 6.52 IC50=0.30uM // 4bnt.pdf (U98) +4bqx 1.79 2013 6.52 IC50=0.3uM // 4bqw.pdf (UN9) +4dko 1.98 2012 6.52 Kd=0.3uM // 4dko.pdf (0LM) +4dkr 1.80 2012 6.52 Kd=0.30uM // 4dko.pdf (0LJ) +4ez5 2.70 2013 6.52 IC50=0.3uM // 4ez5.pdf (0RS) +4ezo 1.90 2013 6.52 Kd=0.3uM // 4ezo.pdf (15-mer) +4fiv 1.80 1999 6.52 Ki=300nM // 4fiv.pdf (LP1) +4krs 2.29 2013 6.52 IC50=0.299uM // 4krs.pdf (1SX) +4loj 1.77 2013 6.52 Kd=0.3uM // 4loh.pdf (1SY) +4nj3 1.85 2013 6.52 Kd=0.30uM // 4nj3.pdf (2KD) +4og5 1.63 2014 6.52 IC50=302nM // 4og3.pdf (2S7) +4pvt 2.00 2014 6.52 IC50=0.3uM // 4pvt.pdf (S3C) +4qme 1.60 2014 6.52 Ki=302nM // 4qhp.pdf (37B) +4qps 1.80 2015 6.52 IC50=0.30uM // 4qps.pdf (37Q) +4r0i 1.90 2015 6.52 Ki=0.3uM // 4r0i.pdf (3KM) +4rxd 2.00 2015 6.52 IC50=300nM // 4rxa.pdf (RIS) +4tzn 3.12 2014 6.52 Kd=0.3uM // 4tzm.pdf (16-mer) +4tzq 2.30 2014 6.52 Kd=0.3uM // 4tzm.pdf (17-mer) +4uj1 1.77 2016 6.52 Ki=300nM // 4uj1.pdf (NVX) +4ydq 2.30 2015 6.52 Kd~300nM // 4ydq.pdf (HFG) +4zeb 1.89 2015 6.52 Kd=0.3uM // 4ra1.pdf (AGR) +5al4 1.90 2015 6.52 IC50=300nM // 5aku.pdf (WLH) +5est 2.09 1992 6.52 Ki=0.3uM // 5est.pdf (0P2) +5etr 1.32 2016 6.52 Kd=0.30uM // 5etk.pdf (5RW) +5fcw 1.98 2016 6.52 IC50=0.3uM // 5fcw.pdf (5YA) +5fqb 1.90 2016 6.52 IC50=0.3uM // 5fq9.pdf (OK3) +5g60 1.99 2017 6.52 Kd=0.3uM // 5g5z.pdf (NYT) +5ien 2.09 2017 6.52 Kd~300nM // 5ien.pdf (VDY) +5kau 1.95 2016 6.52 Kd=0.30uM // 5kat.pdf (RHQ) +5nw0 2.30 2017 6.52 Kd=300nM // 5nvv.pdf (9BK) +5o7n 1.50 2018 6.52 IC50=0.3uM // 5o7n.pdf (9NK) +5wap 2.20 2018 6.52 Ki=0.3uM // 5w44.pdf (KU9) +5wfm 2.25 2018 6.52 Ki=0.3uM // 5w44.pdf (KU5) +5zia 2.60 2018 6.52 Kd=0.3uM // 5zia.pdf (9-mer) +6axk 2.10 2017 6.52 Kd=0.305uM // 6axk.pdf (14-mer) +6biv 2.90 2018 6.52 IC50=0.30uM // 6bij.pdf (13-mer) +6e7w 2.67 2019 6.52 Kd=305nM // 6e7w.pdf (HXM) +6eum 1.18 2018 6.52 IC50=0.3uM // 5jmx.pdf (BY5) +6fbv 3.50 2018 6.52 Kd=0.3uM // 6fbv.pdf (FI8) +6fkp 2.00 2018 6.52 IC50=0.3uM // 6fap.pdf (10-mer) +6hx1 2.14 2019 6.52 IC50=0.303uM // 6hv0.pdf (GXK) +6iez 1.90 2019 6.52 Kd=0.3uM // 6iez.pdf (A50) +6nkp 2.03 2019 6.52 IC50=300nM // 6njz.pdf (13-mer) +6o6g 2.40 2019 6.52 IC50=0.3uM // 6o6f.pdf (LOJ) +6ovc NMR 2019 6.52 IC50=0.3uM // 6o6f.pdf (N8J) +6pek 4.20 2019 6.52 Kd=0.3uM // 6pek.pdf (10-mer) +6rj5 1.89 2019 6.52 IC50=0.3uM // 6rih.pdf (K5N) +2p7g 2.10 2008 6.53 Kd=0.297uM // 2p7a.pdf (2OH) +3ama 1.75 2011 6.53 Ki=0.297uM // 3ama.pdf (SKE) +3wtj 2.24 2015 6.53 Kd=0.297uM // 3wth.pdf (TH4) +3wtk 2.69 2015 6.53 Kd=0.294uM // 3wth.pdf (TH4) +4mmf 2.70 2013 6.53 Kd=295nM // 4mm4.pdf (29Q) +4qvl 2.80 2015 6.53 IC50=0.298uM // 4qux.pdf (BO2) +5a0e 1.25 2015 6.53 Ki=298nM // 5a0e.pdf (11-mer) +5alm 2.00 2015 6.53 IC50=0.294uM // 5ai0.pdf (7GM) +6kdx 2.44 2019 6.53 IC50=294nM // 6kdx.pdf (D6X) +1d3q 2.90 2000 6.54 Kd=0.29uM // 1d3q.pdf (BT2) +1drv 2.20 1997 6.54 Kd=0.29uM // 1drv.pdf (A3D) +1h39 2.80 2003 6.54 IC50=289nM // 1h39.pdf (R03) +1hvy 1.90 2001 6.54 IC50=0.29uM // 1hvy.pdf (D16) +1o3l 1.40 2003 6.54 Ki=0.29uM // 1o3l.pdf (678) +1vyz 2.21 2004 6.54 IC50=290nM // 1vyz.pdf (N5B) +1zz3 1.76 2005 6.54 IC50=0.290uM // 1zz3.pdf (3YP) +2evc 1.60 2006 6.54 IC50=0.29uM // 2evc.pdf (FC3) +2h21 2.45 2006 6.54 Kd=0.29uM // 2h21.pdf (SAM) +2jdk 1.10 2007 6.54 Kd=0.29uM // 2jdh.pdf (3-mer) +2zfs 1.51 2009 6.54 Kd=287nM // 2zdk.pdf (12U) +2zhd 1.94 2009 6.54 Kd=287nM // 2zdk.pdf (12U) +2zns 2.00 2009 6.54 Ki=290nM // 2zns.pdf (GLU) +3b8z 1.40 2007 6.54 IC50=0.29uM // 3b8z.pdf (294) +3d0b 1.74 2008 6.54 Kd=0.29uM // 3d0b.pdf (SNX) +3exf 3.00 2008 6.54 Kd=0.29uM // 3exe.pdf (TPP) +3fuz 1.65 2010 6.54 Ki=290nM // 2zns.pdf (GLU) +3g4k 1.95 2010 6.54 IC50=288nM // 3g45.pdf (ROL) +3hii 2.15 2009 6.54 Ki=290nM // 3hig.pdf (PNT) +3jvs 1.90 2009 6.54 Kd=0.29uM // 3jvr.pdf (AGY) +3mxc 2.00 2011 6.54 Kd=286.1nM // 3mxc.pdf (9-mer) +3piy 2.55 2011 6.54 IC50=0.29uM // 3pix.pdf (585) +3pvu 2.48 2011 6.54 IC50=290nM // 3psc.pdf (QRW) +3sl8 2.60 2011 6.54 IC50=0.29uM // 3sl4.pdf (JN7) +3sr4 2.50 2011 6.54 Ki=0.29uM // 3sr4.pdf (TT8) +4a4v 2.00 2012 6.54 Kd=0.287uM // 4a4v.pdf (YFD) +4aqh 2.40 2012 6.54 Kd=0.29uM // 4aqh.pdf (TB7) +4btx 2.78 2013 6.54 Ki=0.29uM // 4btw.pdf (WF8) +4ht2 1.45 2013 6.54 Kd=290nM // 4ht0.pdf (V50) +4leq 1.41 2014 6.54 Kd=288nM // 4kwo.pdf (1WK) +4p0b 2.70 2014 6.54 Kd=0.29uM // 4p0a.pdf (10-mer) +4pl3 2.90 2014 6.54 IC50=0.29uM // 4pl3.pdf (31J) +4ps5 1.40 2014 6.54 IC50=0.29uM // 4o70.pdf (2TA) +4pv5 2.30 2015 6.54 Ki=0.29uM // 4pv5.pdf (CBW) +4rfr 1.50 2016 6.54 Kd=0.29uM // 4rfr.pdf (RHN) +4u90 2.00 2014 6.54 Kd=288nM // 4u90.pdf (10-mer) +4uac 1.60 2014 6.54 Kd=288nM // 4ua8.pdf (ACR) +4uu8 2.90 2014 6.54 Kd=0.29uM // 4utn.pdf (9-mer) +4w9k 2.10 2014 6.54 Kd=0.291uM // 4w9c.pdf (3JO) +5cfa 1.45 2015 6.54 Kd=0.290uM // 5cfa.pdf (15-mer) +5cqu 2.35 2015 6.54 Kd=290nM // 5cqu.pdf (JRJ) +5hk9 1.80 2016 6.54 IC50=0.29uM // 5hk9.pdf (64O) +5lsy 1.62 2016 6.54 IC50=0.29uM // 5lss.pdf (76M) +5n69 2.45 2017 6.54 Kd=0.29uM // 5n69.pdf (2OW) +5wdw 2.30 2018 6.54 Ki=0.29uM // 5w44.pdf (8KU) +5z5v 1.66 2019 6.54 IC50=287nM // 5z5t.pdf (96X) +5zh2 2.66 2018 6.54 IC50=0.29uM // 5zh2.pdf (9CU) +6ajh 2.82 2018 6.54 Kd=0.29uM // 6ajf.pdf (9ZF) +6eeh 1.63 2018 6.54 Ki=0.29uM // 6ebe.pdf (J4D) +6gfs 2.00 2018 6.54 Kd=0.291uM // 6ge7.pdf (F15) +6mo1 3.00 2019 6.54 IC50=0.29uM // 6mo0.pdf (I16) +6oio 1.70 2019 6.54 IC50=0.29uM // 6oin.pdf (ML7) +6q8k 2.29 2019 6.54 IC50=290nM // 6q8k.pdf (FG9) +6u8o 1.60 2019 6.54 Kd=0.289uM // 6u5m.pdf (Q1G) +1dhj 1.80 1994 6.55 Kd=281nM // 1dhj.pdf (MTX) +1h3a 2.85 2003 6.55 IC50=281nM // 1h3a.pdf (R04) +1hmr 1.40 1995 6.55 Kd=0.28uM // 1hmr.pdf (ELA) +1hp5 2.10 2001 6.55 Ki=280nM // 1hp5.pdf (NGT) +1n4h 2.10 2003 6.55 Ki=0.28uM // 1n4h.pdf (REA) +1q4k 2.30 2003 6.55 Kd=280nM // 1q4k.pdf (6-mer) +1umw 1.90 2003 6.55 Kd=280nM // 1umw.pdf (7-mer) +1yc4 1.81 2005 6.55 Kd=280nM // 1yc4.pdf (43P) +1yda 2.10 1995 6.55 Kd=280nM // 1yda.pdf (AZM) +2bok 1.64 2005 6.55 Ki=0.28uM // 2bok.pdf (784) +2fgh 2.80 2006 6.55 Kd=0.28uM // 2fgh.pdf (ATP) +2i3v 2.40 2006 6.55 Ki=282nM // 2i3v.pdf (GLU) +2n27 NMR 2016 6.55 Kd=280nM // 2n27.pdf (4DY) +2uw6 2.23 2007 6.55 IC50=0.28uM // 2uw3.pdf (GVO) +2xxr 1.60 2011 6.55 Ki=280nM // 2xxr.pdf (GLU) +3cho 1.80 2008 6.55 IC50=280nM // 3cho.pdf (4BG) +3s0e 1.60 2011 6.55 Kd=0.28uM // 3s0b.pdf (EOL) +4clb 1.60 2014 6.55 IC50=0.28uM // 4clb.pdf (83T) +4frj 1.95 2012 6.55 IC50=0.28uM // 4fri.pdf (DWB) +4iue 2.38 2013 6.55 Kd=0.28uM // 3w51.pdf (AJ4) +4k42 2.90 2014 6.55 Kd=285nM // 4k41.pdf (NWM) +4o9s 2.30 2014 6.55 IC50=0.28uM // 4o9s.pdf (2RY) +4og3 2.01 2014 6.55 Kd=285nM // 4og3.pdf (2S6) +4qp8 2.45 2015 6.55 IC50=0.28uM // 4qp1.pdf (362) +4tkf 2.60 2014 6.55 IC50=0.285uM // 4pml.pdf (33C) +4x2s 4.21 2015 6.55 Kd=285nM // 4x2s.pdf (ASP) +5cxi 2.00 2016 6.55 Kd=280nM // 5cw8.pdf (5TW) +5he1 3.15 2016 6.55 IC50=0.28uM // 5he0.pdf (ZS2) +5he3 2.74 2016 6.55 IC50=0.28uM // 5he0.pdf (FF1) +5hyx 2.60 2017 6.55 Kd=280nM // 5hyx.pdf (13-mer) +5ijj 1.95 2016 6.55 Kd=0.28uM // 5ijj.pdf (I6P) +5jaz 1.40 2016 6.55 IC50=0.28uM // 5jaz.pdf (LC5) +5nt0 1.75 2018 6.55 IC50=280nM // 5nsx.pdf (97H) +5ovh 2.30 2019 6.55 IC50=280nM // 5ove.pdf (AWW) +5sym 1.55 2016 6.55 Ki=280nM // 5sym.pdf (71Q) +5tpx 2.10 2017 6.55 Kd=280nM // 5tpx.pdf (7H7) +5twh 2.50 2017 6.55 Kd=0.28uM // 5twg.pdf (17-mer) +5wzs 2.30 2018 6.55 IC50=0.28uM // 5wzo.pdf (7W9) +5z95 1.20 2018 6.55 Kd=284nM // 5z95.pdf (EGC) +6aqq 2.71 2018 6.55 Ki=0.28uM // 6apw.pdf (BVY) +6bnt 3.20 2018 6.55 Kd=0.28uM // 6bnt.pdf (15-mer) +6bu3 1.15 2018 6.55 Ki=0.28uM // 6bt6.pdf (3GK) +6e5t 1.55 2019 6.55 Ki=285nM // 6e5l.pdf (HVJ) +6e9w 2.96 2018 6.55 IC50=0.28uM // 6e99.pdf (J0P) +6ea2 1.35 2018 6.55 Ki=285nM // 6ea2.pdf (J1G) +6fzg 2.10 2019 6.55 Kd=0.28uM // 6fzf.pdf (EDK) +2khh NMR 2009 6.56 Kd=276nM // 2khh.pdf (9-mer) +2zq2 1.40 2009 6.56 Kd=276nM // 2zdk.pdf (13U) +4db7 2.50 2012 6.56 Kd=0.273uM // 4d8a.pdf (Z25) +4lbu 1.17 2014 6.56 Kd=276nM // 4kwo.pdf (1WJ) +4lnb 1.75 2014 6.56 IC50=275nM // 4l9p.pdf (ED5) +5h5o 2.12 2017 6.56 Kd=274nM // 4kg1.pdf (PCG) +5oaj 2.47 2018 6.56 Kd=275nM // 5o87.pdf (TKT) +5u2e 1.99 2017 6.56 IC50=277nM // 5u28.pdf (837) +5yyb 2.48 2018 6.56 Kd=277nM // 5yyb.pdf (NGE) +6df1 2.30 2018 6.56 Kd=0.277uM // 6dez.pdf (3-mer) +6f3b 1.40 2018 6.56 Ki=273.3nM // 6f3b.pdf (CJK) +6hmb 1.04 2019 6.56 IC50=273nM // 6hbn.pdf (FXB) +6hv0 2.73 2019 6.56 IC50=276nM // 6hv0.pdf (GUK) +6k05 1.94 2019 6.56 Ki=275nM // 6k04.pdf (CQF) +1ft4 2.90 2001 6.57 IC50=0.27uM // 1ft4.pdf (703) +1gzv 3.51 2002 6.57 Ki=0.27uM // 1gzv.pdf (PA5) +1sld 2.50 1996 6.57 Kd=270nM // 1sld.pdf (6-mer) +1ujk 1.90 2004 6.57 Kd=0.27uM // 1ujj.pdf (12-mer) +1wva 1.94 2005 6.57 Kd=270nM // 1wva.pdf (S2C) +1y2c 1.67 2005 6.57 IC50=0.27uM // 1y2c.pdf (3DE) +1zub NMR 2005 6.57 Kd=0.27uM // 1zub.pdf (11-mer) +2c6l 2.30 2005 6.57 IC50=0.27uM // 2c6l.pdf (DT4) +2cv3 1.90 2006 6.57 IC50=0.27uM // 2cv3.pdf (11-mer) +2fqy 1.90 2006 6.57 Kd=270nM // 2fqy.pdf (ADN) +2hzl 1.40 2007 6.57 Kd=270nM // 2hzl.pdf (PYR) +2lbm NMR 2011 6.57 Kd=0.27uM // 2lbm.pdf (15-mer) +2m3z NMR 2013 6.57 Kd=0.27uM // 2m3z.pdf (1HF) +2pwc 1.78 2008 6.57 Ki=0.27uM // 2pqz.pdf (G3G) +2r9b 2.80 2007 6.57 Ki=271nM // 2r9b.pdf (8-mer) +3cgf 3.00 2008 6.57 IC50=270nM // 3cgf.pdf (JNF) +3cm7 3.10 2008 6.57 IC50=270nM // 3cm7.pdf (X22) +3il6 2.50 2009 6.57 IC50=0.27uM // 3il5.pdf (B83) +3lc5 2.62 2010 6.57 Ki=0.27uM // 3lc5.pdf (IZX) +3ove 1.82 2011 6.57 Kd=0.27uM // 3ov1.pdf (5-mer) +3qox 2.30 2011 6.57 Ki=0.27uM // 3qow.pdf (SAH) +3rbm 2.61 2012 6.57 Ki=270nM // 3rbm.pdf (B73) +3sax 1.10 2012 6.57 Kd=0.27uM // 3m2n.pdf (E50) +3tfn 2.07 2012 6.57 Ki=0.27uM // 3tfn.pdf (2CJ) +3wci 2.30 2014 6.57 IC50=0.27uM // 3wc9.pdf (BH5) +4byj 2.75 2013 6.57 IC50=0.27uM // 4byi.pdf (FH5) +4fs4 1.74 2012 6.57 Ki=270nM // 4fs4.pdf (H24) +4ge5 2.00 2012 6.57 IC50=0.27uM // 4ge2.pdf (A89) +4jgv 3.01 2013 6.57 Kd=0.27uM // 4jgv.pdf (T94) +4l0i 2.30 2013 6.57 IC50=272nM // 4bs4.pdf (1UW) +4la7 1.98 2013 6.57 IC50=267nM // 4la7.pdf (A1O) +4mzo 1.47 2014 6.57 IC50=0.271uM // 4mzo.pdf (2EW) +4nnn 2.50 2014 6.57 IC50=270nM // 4nnn.pdf (ALD) +4py2 2.15 2015 6.57 IC50=0.272uM // 4py2.pdf (43E) +4x68 1.68 2015 6.57 IC50=271nM // 4x68.pdf (OP0) +4zum 1.42 2015 6.57 IC50=0.27uM // 4zum.pdf (FKS) +5aln 2.00 2015 6.57 IC50=0.267uM // 5ai0.pdf (5ZM) +5c7n 1.75 2015 6.57 Kd=0.27uM // 5c7n.pdf (BMF) +5er2 1.80 1991 6.57 Ki=0.27uM // 5er2.pdf (0EK) +5evz 1.85 2016 6.57 Kd=270nM // 5evz.pdf (ADP) +5g1a 1.42 2017 6.57 Kd=0.27uM // 5g17.pdf (7H1) +5jnl 1.60 2016 6.57 IC50=0.27uM // 5jaz.pdf (L54) +5lpr 2.13 1993 6.57 Ki=270nM // 5lpr.pdf (5-mer) +5nwk 3.30 2017 6.57 Kd=0.27uM // 5nwi.pdf (5-mer) +5vcy 1.56 2017 6.57 Kd=270nM // 5v5y.pdf (DB8) +6biz 2.10 2018 6.57 IC50=0.27uM // 6bij.pdf (15-mer) +6bky 2.17 2018 6.57 IC50=270nM // 6bkx.pdf (K32) +6cw8 1.90 2018 6.57 IC50=0.27uM // 6cw8.pdf (FGY) +6ecz 2.21 2018 6.57 Ki=0.27uM // 6ebe.pdf (J4D) +6hkm 2.47 2019 6.57 IC50=0.27uM // 6hkm.pdf (G92) +6ink 1.70 2019 6.57 IC50=0.27uM // 6im6.pdf (AKU) +6oiq 1.75 2019 6.57 IC50=0.27uM // 6oin.pdf (MLV) +6s9c 2.73 2019 6.57 IC50=267nM // 6s9b.pdf (L1K) +6te6 1.98 2019 6.57 IC50=0.27uM // 6te6.pdf (N4W) +1k1i 2.20 2001 6.58 Kd=264nM // 1k1i.pdf (FD1) +2p7z 2.50 2008 6.58 Kd=0.262uM // 2p7a.pdf (OHT) +3pb9 1.12 2011 6.58 Ki=0.262uM // 3pb7.pdf (1BN) +3sd5 3.20 2012 6.58 IC50=262nM // 3sd5.pdf (SD5) +4cd4 1.20 2014 6.58 Ki=263nM // 4cd4.pdf (2-mer) +5em5 2.65 2015 6.58 Ki=0.262uM // 5em5.pdf (5Q2) +5itd 3.02 2016 6.58 IC50=0.262uM // 5is5.pdf (6CY) +6sal 1.61 2019 6.58 IC50=0.264uM // 6sal.pdf (L3E) +1b58 1.80 1999 6.59 Kd=260nM // 1b58.pdf (3-mer) +1c2t 2.10 2000 6.59 Ki=260nM // 1c2t.pdf (NHS) +1c3e 2.10 1999 6.59 Ki=260nM // 1c3e.pdf (NHR) +1fiv 2.00 1995 6.59 Ki=260nM // 1fiv.pdf (5-mer) +1hk3 2.80 2003 6.59 Kd=0.26uM // 1hk3.pdf (T44) +1izi 2.15 2002 6.59 Ki=0.26uM // 1izi.pdf (Q50) +1mq1 NMR 2002 6.59 Kd=260nM // 1mq1.pdf (12-mer) +1n7i 2.80 2003 6.59 Ki=0.26uM // 1n7i.pdf (LY1) +1qr3 1.60 2000 6.59 IC50=0.26uM // 1qr3.pdf (8-mer) +2byh 1.90 2005 6.59 IC50=0.258uM // 2byh.pdf (2D7) +2e91 2.14 2007 6.59 Ki=0.26uM // 2e8t.pdf (ZOL) +2pvh 2.20 2008 6.59 Ki=0.26uM // 2pvh.pdf (P19) +2pwr 1.50 2008 6.59 Ki=0.26uM // 2pqz.pdf (G4G) +2v7d 2.50 2008 6.59 Kd=260nM // 2v7d.pdf (10-mer) +2xzq 2.40 2011 6.59 Kd=0.26uM // 2xzq.pdf (12-mer) +3gs6 2.30 2009 6.59 Ki=0.26uM // 2wca.pdf (NP6) +3kah 2.30 2009 6.59 IC50=0.26uM // 3kab.pdf (4DH) +3kdt 2.70 2010 6.59 IC50=260nM // 3kdt.pdf (7HA) +3opr 1.65 2011 6.59 Ki=0.26uM // 3oph.pdf (SA2) +3t8v 1.80 2011 6.59 Ki=260nM // 3t8v.pdf (BTJ) +3tl0 2.05 2011 6.59 Kd=0.26uM // 3tkz.pdf (10-mer) +3uvn 1.79 2011 6.59 Kd=0.26uM // 3uvk.pdf (11-mer) +3wcl 2.24 2014 6.59 IC50=0.26uM // 3wc9.pdf (BH3) +4bnz 2.50 2013 6.59 IC50=0.26uM // 4bnt.pdf (8M5) +4dea 2.45 2012 6.59 IC50=256nM // 3up7.pdf (NHI) +4j51 2.30 2013 6.59 IC50=0.259uM // 4j51.pdf (N75) +4li0 3.30 2013 6.59 Kd=0.26uM // 4lhv.pdf (GDP) +4q3s 2.11 2014 6.59 Kd=0.26uM // 4q3q.pdf (X7A) +4qmq 1.77 2015 6.59 IC50=0.26uM // 4qml.pdf (34U) +4qnb 2.00 2014 6.59 Kd=0.26uM // 4qnb.pdf (1B0) +4rn0 1.76 2015 6.59 IC50=255nM // 4rn0.pdf (L6G) +4xas 2.35 2015 6.59 Ki=260nM // 4xaq.pdf (40H) +5akh 2.10 2015 6.59 IC50=0.256uM // 5ai0.pdf (6NM) +5ddd 2.14 2015 6.59 IC50=260nM // 5dd9.pdf (59X) +5e0a 2.60 2015 6.59 Kd=0.26uM // 4ebs.pdf (NAG) +5ew0 1.30 2016 6.59 Ki=0.26uM // 5ev8.pdf (3C7) +5gjf 2.89 2016 6.59 IC50=260nM // 5gjd.pdf (6V4) +5jsm 2.19 2016 6.59 IC50=260nM // 5jrq.pdf (6NB) +5kbr 2.36 2016 6.59 IC50=260nM // 5kbq.pdf (IPW) +5l4i 1.45 2016 6.59 Kd=0.26uM // 5jid.pdf (6J3) +5v3x 1.94 2017 6.59 IC50=0.26uM // 5v3w.pdf (I28) +5vja 2.46 2018 6.59 Ki=0.260uM // 5vja.pdf (DUK) +6dq8 1.46 2018 6.59 Kd=0.26uM // 6dq4.pdf (H6S) +6dud 1.66 2018 6.59 IC50=256nM // 6da4.pdf (HB4) +6ea1 1.82 2018 6.59 Ki=257nM // 6ea1.pdf (J0Y) +6fag 1.79 2018 6.59 Ki=255.1nM // 6fag.pdf (EON) +6hvu 2.90 2019 6.59 IC50=260nM // 6htb.pdf (GTW) +6j06 2.65 2019 6.59 Kd=256nM // 5zxk.pdf (99C) +6n3z 2.24 2019 6.59 IC50=259.3nM // 6n3k.pdf (KC4) +6qwa 1.06 2019 6.59 IC50=260nM // 6qw7.pdf (MK7) +1ad8 2.00 1997 6.60 Ki=0.25uM // 1ad8.pdf (MDL) +1b38 2.00 1998 6.60 Kd=0.254uM // 1b38.pdf (ATP) +1d8e 3.00 2000 6.60 IC50=250nM // 1d8e.pdf (6-mer) +1g7g 2.20 2001 6.60 Ki=0.25uM // 1g7g.pdf (INX) +1gwr 2.40 2002 6.60 Kd=250nM // 1gwr.pdf (12-mer) +1jzs 2.50 2001 6.60 Ki=0.25uM // 1jzs.pdf (MRC) +1kwr 2.25 2003 6.60 IC50=0.25uM // 1kwr.pdf (SG2) +1vot 2.50 1997 6.60 Ki=250nM // 1vot.pdf (HUP) +1zpc 2.60 2006 6.60 IC50=0.254uM // 1zpc.pdf (716) +2a4z 2.90 2005 6.60 IC50=0.250uM // 2a4z.pdf (BYM) +2c5x 2.90 2006 6.60 IC50=0.25uM // 2c5x.pdf (MTW) +2c5y 2.25 2006 6.60 IC50=0.25uM // 2c5y.pdf (MTW) +2euk 1.85 2006 6.60 Kd=0.25uM // 2euk.pdf (3-mer) +2f7p 1.28 2006 6.60 Ki=0.249uM // 2f7p.pdf (2SK) +2gg2 1.00 2006 6.60 IC50=0.25uM // 2gg0.pdf (U12) +2gg5 2.12 2006 6.60 IC50=0.25uM // 2gg0.pdf (U19) +2gtk 2.10 2006 6.60 IC50=0.251uM // 2gtk.pdf (208) +2j4g 2.25 2007 6.60 Ki=0.25uM // 2j4g.pdf (NB1) +2jdp 1.30 2007 6.60 Kd=0.25uM // 2jdp.pdf (MFU) +2wly 2.40 2010 6.60 Ki=0.25uM // 2wk2.pdf (2-mer) +2xhx 2.80 2010 6.60 Kd=0.25uM // 2xdk.pdf (T5M) +2y77 1.50 2011 6.60 Ki=250nM // 2y71.pdf (CB8) +3cwk 1.60 2008 6.60 Kd=250nM // 3cwk.pdf (REA) +3dgl 1.80 2009 6.60 Kd=250nM // 3dgl.pdf (ATP) +3dln 1.91 2008 6.60 Ki=249nM // 3dln.pdf (GLU) +3ejs 1.35 2009 6.60 IC50=250nM // 3ejp.pdf (HN5) +3eju 1.32 2009 6.60 IC50=250nM // 3ejp.pdf (HN7) +3eyl 3.00 2008 6.60 IC50=250nM // 3eyl.pdf (SMK) +3ip6 1.40 2010 6.60 Kd=0.25uM // 3ip5.pdf (PRO) +3jzp 1.74 2009 6.60 IC50=250nM // 3jzo.pdf (12-mer) +3lxe 1.90 2010 6.60 Ki=250nM // 3lxe.pdf (TOR) +3mpt 1.89 2010 6.60 IC50=251nM // 3mpt.pdf (1GK) +3tu1 1.60 2011 6.60 Ki=0.25uM // 3tu1.pdf (07G) +3v3q 2.22 2012 6.60 Kd=0.25uM // 3v3q.pdf (TMY) +4bib 2.43 2013 6.60 IC50=0.25uM // 4bf2.pdf (IEO) +4bie 2.36 2013 6.60 IC50=0.25uM // 4bf2.pdf (IE6) +4ci1 2.98 2014 6.60 Kd=249.2nM // 4ci1.pdf (EF2) +4dkq 1.89 2012 6.60 Kd=0.25uM // 4dko.pdf (0LK) +4efu 2.00 2012 6.60 IC50=0.25uM // 4eeh.pdf (EFU) +4f08 2.82 2012 6.60 Ki=250nM // 4ehz.pdf (1RS) +4h75 2.10 2012 6.60 Kd=0.25uM // 4h75.pdf (8-mer) +4mr5 1.63 2013 6.60 Kd=251nM // 4mr3.pdf (1K0) +4mr6 1.67 2013 6.60 Kd=251nM // 4mr3.pdf (1K0) +4muk 1.90 2014 6.60 IC50=253nM // 4mq6.pdf (2DV) +4oc1 1.75 2014 6.60 Ki=254nM // 4oc0.pdf (2QS) +4pnk 2.56 2014 6.60 IC50=0.25uM // 4pni.pdf (KZQ) +4qk4 2.81 2014 6.60 Kd=250nM // 4qjr.pdf (PIK) +4qr4 1.28 2015 6.60 IC50=0.25uM // 4qr3.pdf (BNK) +4wpf 2.20 2015 6.60 IC50=0.25uM // 4wpf.pdf (3SN) +4x8o 2.10 2015 6.60 Kd=250nM // 4x8l.pdf (AP5) +4xii 2.70 2015 6.60 Kd=0.25uM // 4xii.pdf (40V) +4ybi 1.84 2015 6.60 IC50=249nM // 4ybi.pdf (4B2) +4zzd 2.35 2015 6.60 Kd=0.25uM // 4zzd.pdf (RBF) +5alk 2.33 2015 6.60 IC50=0.252uM // 5ai0.pdf (WMR) +5f00 1.95 2016 6.60 IC50=250nM // 5edb.pdf (5T8) +5i88 1.40 2016 6.60 Kd=250nM // 5i1q.pdf (69G) +5igq 3.90 2016 6.60 Kd=0.25uM // 5igo.pdf (11-mer) +5j19 2.00 2016 6.60 Kd=0.25uM // 5j19.pdf (15-mer) +5k48 1.74 2017 6.60 Kd=0.251uM // 5k48.pdf (S5Z) +5l7e 1.86 2016 6.60 Ki=0.25uM // 5l7e.pdf (6Q0) +5lma 1.43 2016 6.60 IC50=0.25uM // 5lma.pdf (6ZG) +5lqf 2.06 2017 6.60 IC50=0.25uM // 5lqf.pdf (4SP) +5mb1 1.65 2017 6.60 Kd=0.253uM // 5may.pdf (7KT) +5nw1 2.10 2017 6.60 Kd=250nM // 5nvv.pdf (9BH) +5wtt 2.70 2017 6.60 Kd=0.25uM // 5wtt.pdf (8-mer) +5z7j 1.98 2018 6.60 Kd=0.25uM // 5z7j.pdf (36J) +6bh5 1.65 2018 6.60 Kd=0.25uM // 6bgu.pdf (DNY) +6c2y 2.74 2018 6.60 IC50=0.25uM // 6c2y.pdf (EJS) +6ccq 1.92 2018 6.60 IC50=0.25uM // 6cck.pdf (EX7) +6d5g 1.92 2018 6.60 Kd=0.25uM // 6d55.pdf (FVD) +6eis 2.36 2018 6.60 Ki=252nM // 6eif.pdf (B6N) +6fvm 1.63 2019 6.60 Kd=0.25uM // 6fvl.pdf (6-mer) +6g4m 2.63 2018 6.60 IC50=0.25uM // 6fld.pdf (DQ5) +6hdo 2.61 2018 6.60 IC50=0.25uM // 6hdn.pdf (FZH) +6i17 1.56 2019 6.60 Kd=0.25uM // 6i0z.pdf (GZW) +6imt 1.48 2019 6.60 IC50=0.25uM // 6im6.pdf (AK0) +3f7u 2.00 2009 6.61 IC50=246nM // 3f7b.pdf (AG4) +3kig 1.39 2010 6.61 IC50=245nM // 3kig.pdf (DA4) +3mo2 2.49 2010 6.61 Kd=244nM // 3mo0.pdf (E67) +3qpo 1.80 2011 6.61 IC50=247nM // 3qpn.pdf (PFR) +3rjm 2.55 2011 6.61 IC50=246nM // 3rjm.pdf (6-mer) +4nnw 2.60 2014 6.61 IC50=244nM // 4nnn.pdf (2MK) +4qw3 2.90 2015 6.61 IC50=0.243uM // 4qux.pdf (BO2) +5ai9 1.80 2015 6.61 IC50=0.244uM // 5ai0.pdf (K78) +5o87 2.20 2018 6.61 Kd=245nM // 5o87.pdf (NCT) +6a8g 2.53 2019 6.61 Ki=246nM // 6a8g.pdf (12-mer) +6cmr 2.21 2018 6.61 IC50=0.246uM // 6cmr.pdf (5OD) +6d19 1.45 2019 6.61 Ki=0.246uM // 6d15.pdf (YKG) +6fsy 1.34 2018 6.61 Kd=0.247uM // 6fsy.pdf (E5Q) +6gfy 2.70 2018 6.61 Kd=244nM // 6gfx.pdf (EXH) +6nj0 1.83 2019 6.61 Kd=244nM // 6nj0.pdf (KOY) +1afk 1.70 1998 6.62 Ki=240nM // 1afk.pdf (PAP) +1ii5 1.60 2001 6.62 Kd=240nM // 1ii5.pdf (GLU) +1jd5 1.90 2001 6.62 Kd=0.24uM // 1jd5.pdf (10-mer) +1kkq 3.00 2002 6.62 IC50=0.24uM // 1kkq.pdf (471) +1s3k 1.90 2004 6.62 Kd=0.24uM // 1s3k.pdf (4-mer) +1soj 2.90 2004 6.62 IC50=242nM // 1soj.pdf (IBM) +1tkz 2.81 2004 6.62 IC50=0.24uM // 1tkz.pdf (H16) +1xnz 1.52 2004 6.62 IC50=0.24uM // 1xnz.pdf (FCD) +2cnf 2.20 2006 6.62 IC50=240nM // 2cnf.pdf (F32) +2ews 2.05 2006 6.62 Kd=0.24uM // 2ews.pdf (ANP) +2j7b 1.87 2006 6.62 Kd=240nM // 2j7b.pdf (NTZ) +2jgs 1.90 2008 6.62 Kd=0.24uM // 2jgs.pdf (BTN) +2vwc 2.40 2008 6.62 Kd=0.24uM // 2vwc.pdf (BC2) +2vww 1.90 2008 6.62 IC50=0.24uM // 2vwu.pdf (7X2) +2w0j 2.05 2009 6.62 IC50=240nM // 2w0j.pdf (ZAT) +2zb0 2.10 2008 6.62 Ki=0.24uM // 2zaz.pdf (GK3) +2zq1 1.68 2009 6.62 Kd=239nM // 2zdk.pdf (11U) +3aav 1.70 2010 6.62 Ki=0.24uM // 3aas.pdf (A2C) +3iu9 1.75 2010 6.62 IC50=0.24uM // 3iu7.pdf (T07) +3ka2 1.40 2011 6.62 Kd=0.24uM // 3fsm.pdf (2NC) +3ljo 1.50 2010 6.62 Kd=239nM // 2zdk.pdf (11U) +3m93 2.90 2011 6.62 Kd=0.24uM // 3m93.pdf (M7G) +3opm 2.72 2011 6.62 IC50=0.24uM // 3opm.pdf (LUI) +3ozp 2.00 2011 6.62 Ki=0.24uM // 3ozp.pdf (OAN) +3umx 2.55 2012 6.62 IC50=0.24uM // 3umx.pdf (Q18) +4btk 2.00 2013 6.62 Kd=0.24uM // 4btj.pdf (DTQ) +4er1 2.00 1991 6.62 Ki=0.242uM // 4er1.pdf (0ZP) +4gfo 2.30 2013 6.62 Ki=0.24uM // 4gfm.pdf (0X2) +4ixv 2.30 2013 6.62 IC50=240nM // 4ixu.pdf (XA1) +4mpn 1.75 2014 6.62 Kd=239nM // 4mp2.pdf (PV0) +4rd0 1.71 2015 6.62 Kd=0.24uM // 4rcy.pdf (GDP) +4txc 1.95 2014 6.62 Kd=0.24uM // 4txc.pdf (38G) +4unq 2.30 2015 6.62 IC50=0.24uM // 4unn.pdf (H6D) +4x8n 2.10 2015 6.62 Kd=0.24uM // 4x8n.pdf (10-mer) +4y94 2.40 2015 6.62 Kd=238nM // 4y93.pdf (IHP) +4znx 2.10 2016 6.62 Kd=0.24uM // 4znx.pdf (12-mer) +5ejl 2.30 2016 6.62 Kd=0.24uM // 5ejl.pdf (C2E) +5l6h 2.30 2017 6.62 IC50=0.24uM // 5l6h.pdf (6O2) +5m55 2.40 2016 6.62 IC50=0.24uM // 5m51.pdf (7GG) +5mw3 2.09 2017 6.62 IC50=240nM // 5mvs.pdf (5JT) +5o9h 2.70 2018 6.62 IC50=241nM // 5o9h.pdf (9P2) +5op2 1.90 2017 6.62 Ki=0.240uM // 5oop.pdf (A0Q) +5q0j 2.00 2017 6.62 IC50=0.239uM // 5q0i.pdf (9KV) +5syn 1.64 2016 6.62 Kd=240nM // 5sym.pdf (71T) +5t1l 2.48 2016 6.62 Kd=0.24uM // 5t1l.pdf (12-mer) +5t37 1.76 2017 6.62 IC50=0.241uM // 5t36.pdf (758) +5ugd 1.38 2017 6.62 IC50=0.24uM // 5ugd.pdf (89S) +5unj 1.96 2017 6.62 Kd=0.24uM // 5unj.pdf (14-mer) +5v42 1.99 2017 6.62 IC50=0.24uM // 5v3w.pdf (I66) +5w10 2.15 2017 6.62 Kd=0.24uM // 5w10.pdf (CMP) +5wjj 1.60 2018 6.62 IC50=240nM // 5wjj.pdf (AQY) +5yjp 1.80 2017 6.62 IC50=0.24uM // 5yjm.pdf (8W6) +6e91 1.80 2019 6.62 Kd=240nM // 6e8p.pdf (J04) +6eqv 1.90 2018 6.62 Ki=238nM // 6eqv.pdf (5-mer) +6g38 1.47 2018 6.62 Kd=239.2nM // 6g33.pdf (TBN) +6ind 1.87 2019 6.62 IC50=0.24uM // 6im6.pdf (AKO) +8lpr 2.25 1993 6.62 Ki=240nM // 8lpr.pdf (5-mer) +2exc 2.75 2006 6.63 IC50=235nM // 2exc.pdf (JNK) +2qlq 2.33 2008 6.63 IC50=236nM // 2qlq.pdf (SR2) +2x7t 1.89 2010 6.63 Ki=232nM // 2x7s.pdf (WZB) +2yfe 2.00 2012 6.63 Ki=0.236uM // 2yfe.pdf (YFE) +3arb 2.70 2011 6.63 Kd=234nM // 3arb.pdf (FEE) +3f8f 2.20 2008 6.63 Kd=236nM // 3f8c.pdf (DM1) +3os3 2.80 2011 6.63 IC50=235nM // 3orn.pdf (3OS) +3wf8 1.98 2014 6.63 IC50=232nM // 3we4.pdf (F76) +4eyr 1.80 2013 6.63 IC50=237nM // 4eyr.pdf (RIT) +4jg1 1.55 2013 6.63 Kd=232nM // 4jfx.pdf (12-mer) +4k77 2.40 2013 6.63 Ki=235nM // 4k6z.pdf (1Q4) +4l0v 1.70 2013 6.63 IC50=233nM // 4bs4.pdf (1V1) +4lyw 1.95 2014 6.63 Kd=237nM // 4lys.pdf (21Q) +4nw7 2.15 2014 6.63 IC50=237nM // 4nw7.pdf (2O5) +4pv7 3.24 2015 6.63 IC50=232.8nM // 4pv7.pdf (CJP) +4rsc 1.80 2015 6.63 IC50=232nM // 4rsc.pdf (A3V) +4xip 1.70 2015 6.63 Ki=235nM // 4xip.pdf (40W) +4xrq 1.95 2015 6.63 Kd=0.232uM // 4xrq.pdf (1B0) +5jt9 1.26 2016 6.63 Kd=0.233uM // 5js3.pdf (7AF) +5u2c 3.30 2017 6.63 IC50=235nM // 5u28.pdf (82Y) +6b97 1.76 2017 6.63 Ki=0.237uM // 6b96.pdf (CZY) +6djc 1.46 2018 6.63 Ki=232.8nM // 6djc.pdf (CF6) +6elp 1.85 2018 6.63 Kd=236nM // 6ei5.pdf (BA8) +6ft4 1.34 2018 6.63 IC50=0.235uM // 6fsy.pdf (E5W) +6jno 2.65 2019 6.63 Kd=233nM // 6jno.pdf (WY5) +6rtn 2.17 2019 6.63 IC50=0.234uM // 6rmf.pdf (KJK) +1lcp 1.65 1995 6.64 Ki=0.23uM // 1lcp.pdf (PLU) +1sln 2.27 1996 6.64 Ki=0.23uM // 1sln.pdf (INH) +1tmm 1.25 2005 6.64 Kd=0.23uM // 1tmm.pdf (APC) +2b1g 2.10 2006 6.64 Ki=0.23uM // 2b1g.pdf (13A) +2d3z 1.80 2006 6.64 Ki=0.23uM // 2d3z.pdf (FIH) +2gej 2.60 2007 6.64 Kd=0.23uM // 2gej.pdf (GDD) +2h96 3.00 2006 6.64 IC50=0.23uM // 2h96.pdf (893) +2jdo 1.80 2007 6.64 IC50=0.23uM // 2jdo.pdf (I5S) +2kpl NMR 2010 6.64 Kd=0.23uM // 2kpl.pdf (11-mer) +2oi3 NMR 2007 6.64 Kd=0.23uM // 2oi3.pdf (14-mer) +2srt NMR 1995 6.64 Ki=0.23uM // 2srt.pdf (INH) +2wap 2.80 2009 6.64 Ki=0.23uM // 2wap.pdf (PIX) +2wbd 2.40 2009 6.64 IC50=0.23uM // 2wbb.pdf (RO5) +2wi6 2.18 2009 6.64 IC50=0.23uM // 2wi1.pdf (ZZ6) +2za0 1.70 2008 6.64 Ki=0.23uM // 2za0.pdf (MGI) +3b26 2.10 2011 6.64 Kd=0.23uM // 3b24.pdf (B2L) +3cf1 4.40 2008 6.64 Kd=230nM // 3cf1.pdf (ADP) +3eoc 3.20 2008 6.64 IC50=0.23uM // 3eoc.pdf (T2A) +3fee 1.56 2009 6.64 Ki=230nM // 3fec.pdf (QUS) +3g76 3.00 2009 6.64 IC50=230.8nM // 3g76.pdf (CZ3) +3zy5 1.96 2011 6.64 Kd=0.23uM // 3zy2.pdf (GFB) +4cc6 2.01 2014 6.64 IC50=0.23uM // 4cc5.pdf (L5Y) +4e8z 3.05 2012 6.64 IC50=0.23uM // 4e8z.pdf (IHC) +4io8 2.58 2013 6.64 Kd=228nM // 4io8.pdf (3FD) +4jit 2.80 2014 6.64 Ki=0.23uM // 4jit.pdf (3ZF) +4rxe 2.50 2015 6.64 IC50=230nM // 4rxa.pdf (3YQ) +5abp 1.80 1992 6.64 Kd=0.23uM // 5abp.pdf (GLA/GLB) +5i2e 1.60 2016 6.64 Kd=0.23uM // 5i2e.pdf (67D) +5iz6 2.15 2017 6.64 Kd=0.23uM // 5b6g.pdf (9-mer) +5jap 2.46 2016 6.64 IC50=0.23uM // 5jad.pdf (6HZ) +5jat 2.04 2016 6.64 IC50=0.23uM // 5jad.pdf (6HR) +5ko1 2.16 2016 6.64 Kd=230nM // 5knj.pdf (6UY) +5l3j 2.83 2016 6.64 Kd=0.23uM // 5l3j.pdf (6G9) +5lcj 1.78 2016 6.64 IC50=0.23uM // 5lcj.pdf (6TS) +5nk8 1.76 2017 6.64 Kd=229nM // 5njz.pdf (90Z) +5nu3 1.75 2017 6.64 Kd=0.23uM // 5lpj.pdf (99E) +5ul1 3.00 2017 6.64 Kd=0.23uM // 5uk8.pdf (8DY) +5y8w 1.76 2018 6.64 IC50=0.23uM // 5y8c.pdf (8PU) +6czv 1.88 2018 6.64 IC50=0.23uM // 6czu.pdf (FOY) +6d4v 2.02 2019 6.64 IC50=0.23uM // 6d4q.pdf (FWM) +6dxx 2.70 2018 6.64 IC50=230nM // 6dxx.pdf (WTF) +6jij 2.65 2019 6.64 Ki=0.23uM // 6jij.pdf (6-mer) +6nsx 2.00 2019 6.64 Kd=229nM // 6nsx.pdf (6-mer) +6nyw 2.19 2019 6.64 IC50=230nM // 6nyv.pdf (L8M) +6qw9 1.04 2019 6.64 IC50=230nM // 6qw7.pdf (MK7) +6saf 2.05 2019 6.64 Ki=0.23uM // 6saf.pdf (L2Q) +2j75 1.85 2006 6.65 Kd=225nM // 2j75.pdf (NOY) +2pre 2.70 2008 6.65 IC50=225nM // 2pre.pdf (E64) +3eio 2.00 2008 6.65 IC50=223nM // 3eio.pdf (AJH) +3mzc 1.50 2011 6.65 Ki=226nM // 3mzc.pdf (S6I) +3zpr 2.70 2013 6.65 Ki=224nM // 3zpq.pdf (3WC) +4hww 1.30 2013 6.65 IC50=223nM // 4hww.pdf (X7A) +4yha 2.20 2015 6.65 Ki=225nM // 4ygf.pdf (MZM) +6cwn 1.53 2018 6.65 Kd=226nM // 6cwf.pdf (6LA) +6guf 2.65 2018 6.65 Kd=224nM // 6gu2.pdf (23D) +1a4r 2.50 1999 6.66 Kd=0.22uM // 1a4r.pdf (GNH) +1cps 2.25 1993 6.66 Ki=0.22uM // 1cps.pdf (CPM) +1elc 1.75 1994 6.66 Ki=0.22uM // 1elc.pdf (0Z3) +1h3h NMR 2003 6.66 Kd=220nM // 1h3h.pdf (11-mer) +1o3p 1.81 2003 6.66 Ki=0.22uM // 1o3p.pdf (655) +1pxp 2.30 2004 6.66 Ki=0.22uM // 1pxp.pdf (CK8) +1wur 1.82 2005 6.66 Ki=0.22uM // 1wuq.pdf (8DG) +2c5n 2.10 2006 6.66 IC50=0.22uM // 2c5n.pdf (CK8) +2c8x 2.17 2006 6.66 IC50=220nM // 2c8x.pdf (C5M) +2j7w 2.60 2007 6.66 IC50=0.22uM // 2j7w.pdf (GTP) +2v5x 2.25 2007 6.66 Kd=220nM // 2v5w.pdf (V5X) +2vx1 1.65 2008 6.66 IC50=0.220uM // 2vwx.pdf (7X8) +2xj7 2.00 2010 6.66 Ki=220nM // 2xj7.pdf (GC2) +2y5k 2.10 2011 6.66 IC50=0.22uM // 2y5k.pdf (YCU) +2yz3 2.30 2008 6.66 Ki=220nM // 2yz3.pdf (M5P) +2zm1 2.10 2008 6.66 IC50=220nM // 2zm1.pdf (KSF) +3iej 2.18 2009 6.66 IC50=0.22uM // 3iej.pdf (599) +3lnj 2.40 2010 6.66 Kd=219nM // 3lnj.pdf (12-mer) +3lp2 2.80 2010 6.66 IC50=0.22uM // 3lp0.pdf (LP9) +3ow6 1.80 2011 6.66 IC50=0.22uM // 3ow6.pdf (MEX) +3pwd 2.20 2011 6.66 Ki=0.22uM // 3pwd.pdf (CZ0) +3shv 2.10 2011 6.66 Kd=0.22uM // 3shv.pdf (10-mer) +3uat 2.70 2011 6.66 Kd=0.22uM // 3uat.pdf (18-mer) +3zj6 2.40 2014 6.66 Ki=0.22uM // 3zj6.pdf (VM2) +4bjb 2.30 2013 6.66 IC50=219nM // 4bjb.pdf (P34) +4e96 1.92 2012 6.66 IC50=0.22uM // 4e96.pdf (0NS) +4izm 4.50 2013 6.66 Kd=220nM // 4izm.pdf (ASP) +4j08 2.10 2013 6.66 IC50=0.22uM // 4iz0.pdf (1JH) +4jr3 2.70 2013 6.66 IC50=218nM // 4jq7.pdf (KJR) +4jv6 1.87 2013 6.66 Kd=217nM // 4jv6.pdf (18F) +4ps1 1.73 2015 6.66 Ki=220nM // 4pry.pdf (5-mer) +4v27 1.90 2014 6.66 Kd=217nM // 4v27.pdf (2-mer) +4y24 2.32 2016 6.66 Kd=0.22uM // 4y24.pdf (TD2) +4yqu 1.94 2016 6.66 IC50=0.221uM // 4yqm.pdf (4GB) +4z2g 2.60 2015 6.66 IC50=0.217uM // 4z2g.pdf (M6V) +4z7h 2.90 2015 6.66 IC50=218nM // 4z7h.pdf (4L5) +4zjw 2.50 2015 6.66 IC50=0.22uM // 4zjr.pdf (4P1) +5cls 1.75 2016 6.66 IC50=0.22uM // 5cls.pdf (52T) +5cy9 1.55 2016 6.66 Kd=0.218uM // 5coi.pdf (E0A) +5g6u 1.84 2018 6.66 IC50=0.22uM // 5g6u.pdf (YJM) +5m6f 2.39 2017 6.66 IC50=220nM // 5m6e.pdf (7HU) +5mja 2.14 2017 6.66 IC50=220nM // 5mja.pdf (7O3) +5mz3 2.15 2017 6.66 IC50=0.22uM // 5mz3.pdf (8EN) +5n9t 1.73 2017 6.66 IC50=220nM // 5n9r.pdf (8QQ) +5nxi 1.16 2018 6.66 Ki=217.4nM // 5nxg.pdf (9DE) +5u06 2.10 2017 6.66 Kd=0.22uM // 5u06.pdf (9-mer) +5wyx 2.40 2017 6.66 Kd=0.22uM // 5wyx.pdf (CU8) +5wzt 2.40 2018 6.66 IC50=0.22uM // 5wzo.pdf (7W6) +6aps 1.76 2018 6.66 Ki=0.22uM // 6aps.pdf (SV2) +6bfw 1.84 2017 6.66 IC50=0.22uM // 6bfd.pdf (DK7) +6bh0 1.99 2018 6.66 Kd=0.22uM // 6bgu.pdf (DO1) +6biy 2.05 2018 6.66 IC50=0.22uM // 6bij.pdf (13-mer) +6c5q 2.40 2018 6.66 IC50=220nM // 6c5q.pdf (EKS) +6dar 1.88 2018 6.66 Ki=0.219uM // 6d9x.pdf (G2J) +6e7m 2.70 2019 6.66 Kd=221nM // 6e5s.pdf (RET) +6fa2 2.60 2018 6.66 Kd=0.220uM // 5ocg.pdf (D2W) +6g6y 1.80 2018 6.66 Kd=220nM // 6g6y.pdf (EOK) +6g6z 2.80 2018 6.66 Kd=220nM // 6g6y.pdf (EOK) +6giu 1.39 2018 6.66 IC50=0.22uM // 6giu.pdf (L69) +6htt 1.75 2018 6.66 IC50=220nM // 6hqy.pdf (GQZ) +6idg 2.00 2019 6.66 Kd=0.22uM // 6idg.pdf (2-mer) +6iph 1.65 2019 6.66 Kd=0.22uM // 6aec.pdf (DTP) +6k4x 1.17 2019 6.66 IC50=0.22uM // 6k4t.pdf (D0U) +6nk1 1.55 2019 6.66 Kd=220nM // 6njz.pdf (14-mer) +6p14 1.93 2019 6.66 IC50=0.22uM // 6p10.pdf (NKY) +2etm 2.30 2006 6.67 IC50=0.212uM // 2etm.pdf (7PY) +3ew2 2.30 2008 6.67 Kd=215nM // 3ew2.pdf (BTN) +3g19 1.85 2009 6.67 Kd=214nM // 3g19.pdf (3-mer) +4yl1 1.41 2015 6.67 IC50=0.216uM // 4yk5.pdf (4U8) +5aad 3.10 2015 6.67 IC50=0.212uM // 5aad.pdf (5GX) +5cav 2.73 2015 6.67 Ki=216nM // 5c8k.pdf (4ZQ) +5fho 2.30 2016 6.67 Ki=0.213uM // 5fhm.pdf (5XN) +5o11 2.40 2017 6.67 IC50=0.216uM // 5o11.pdf (3NG) +5op5 1.90 2017 6.67 Ki=0.216uM // 5oop.pdf (3FE) +6b1k 1.17 2018 6.67 Kd=0.213uM // 6b1c.pdf (C9G) +6bbx 2.20 2018 6.67 Kd=215nM // 5umw.pdf (D77) +6ee6 1.50 2018 6.67 Ki=216nM // 6ee6.pdf (J4P) +6hvv 2.70 2019 6.67 IC50=215nM // 6htb.pdf (GT8) +6plf 1.70 2019 6.67 Ki=214nM // 6plf.pdf (ONV) +1bdr 2.80 1998 6.68 Ki=0.21uM // 1bdr.pdf (IM1) +1c5x 1.75 2000 6.68 Ki=0.21uM // 1c5x.pdf (ESI) +1mai 1.90 1996 6.68 Kd=210nM // 1mai.pdf (I3P) +1oiu 2.00 2004 6.68 IC50=0.21uM // 1oiu.pdf (N76) +1zeo 2.50 2006 6.68 IC50=0.21uM // 1zeo.pdf (C01) +2cm7 2.10 2006 6.68 IC50=210nM // 2cm7.pdf (IZD) +2fqw 1.71 2006 6.68 Kd=210nM // 2fqw.pdf (NOS) +2iwx 1.50 2006 6.68 Kd=0.21uM // 2cgf.pdf (M1S) +2of2 2.00 2007 6.68 IC50=0.21uM // 2of2.pdf (547) +2ony 2.60 2007 6.68 Ki=210nM // 2g70.pdf (TMJ) +2qbs 2.10 2008 6.68 Ki=0.21uM // 2qbp.pdf (024) +2qp6 1.45 2008 6.68 Ki=208nM // 2qp6.pdf (MB1) +2rcu 1.78 2007 6.68 IC50=210nM // 2rcu.pdf (BUJ) +2wf0 1.60 2009 6.68 IC50=0.21uM // 2wez.pdf (ZY0) +2wtd 2.75 2009 6.68 IC50=0.21uM // 2wtc.pdf (ZZK) +3dab 1.90 2008 6.68 Kd=0.21uM // 3dab.pdf (15-mer) +3ddq 1.80 2008 6.68 IC50=0.21uM // 3ddp.pdf (RRC) +3fhr 1.90 2009 6.68 IC50=210nM // 3fhr.pdf (P4O) +3ie3 1.80 2009 6.68 Kd=0.21uM // 3gur.pdf (N11) +3lpf 2.26 2010 6.68 Ki=208nM // 3k4d.pdf (Z77) +3o75 2.30 2011 6.68 Kd=209nM // 3o75.pdf (F1X) +3qa2 2.52 2012 6.68 IC50=210nM // 3qa2.pdf (XNA) +3su1 1.40 2012 6.68 Ki=208nM // 3su0.pdf (TSV) +3ttj 2.10 2012 6.68 IC50=0.21uM // 3ttj.pdf (JBI) +3ws8 2.60 2014 6.68 IC50=210nM // 3ws8.pdf (X4C) +3zhx 2.00 2013 6.68 Kd=0.21uM // 3zhx.pdf (FM6) +4acm 1.63 2012 6.68 Ki=210nM // 4acc.pdf (7YG) +4ca8 1.99 2013 6.68 Ki=210nM // 4ca5.pdf (3ES) +4ew2 1.60 2013 6.68 Ki=0.21uM // 4ew2.pdf (DXY) +4h39 1.99 2012 6.68 IC50=0.21uM // 4h36.pdf (10-mer) +4h4e 1.70 2013 6.68 IC50=0.21uM // 4h4c.pdf (10G) +4l2g 2.05 2013 6.68 IC50=210nM // 4bs4.pdf (1V4) +4q6r 2.40 2014 6.68 IC50=0.21uM // 4q6r.pdf (30J) +4qmz 1.88 2015 6.68 IC50=0.21uM // 4qml.pdf (B49) +4rrs 1.80 2014 6.68 IC50=210nM // 4r5n.pdf (3UY) +4ttv 2.80 2015 6.68 IC50=209nM // 4ttv.pdf (BC9) +4wpn 1.95 2015 6.68 IC50=210nM // 4wp7.pdf (3ST) +5h0e 2.10 2017 6.68 IC50=210nM // 5h09.pdf (OOS) +5h6v 2.42 2017 6.68 IC50=208nM // 5h6v.pdf (7HS) +5l2w 2.80 2016 6.68 Kd=210nM // 5l2i.pdf (1QK) +5n8v 1.55 2017 6.68 Ki=0.207uM // 5l87.pdf (KZZ) +5o4f 2.10 2017 6.68 Ki=208nM // 5neb.pdf (8VE) +5t90 2.80 2017 6.68 IC50=0.21uM // 5t90.pdf (18-mer) +5wzv 2.20 2018 6.68 IC50=0.21uM // 5wzo.pdf (7W0) +5y0f 1.54 2018 6.68 Ki=0.21uM // 5y0f.pdf (8JO) +5y5t 1.80 2018 6.68 IC50=211nM // 5y5t.pdf (8OR) +6ayi 2.09 2017 6.68 Kd=0.21uM // 6ayh.pdf (C3G) +6bgw 1.64 2018 6.68 Kd=0.21uM // 6bgu.pdf (DKS) +6i96 1.85 2019 6.68 Kd=210nM // 6i96.pdf (0UE) +6mo2 2.80 2019 6.68 IC50=0.21uM // 6mo0.pdf (JVM) +2jew 1.40 2007 6.69 Ki=206nM // 2jew.pdf (720) +2xn5 1.70 2011 6.69 Kd=205nM // 2xn3.pdf (FUN) +3wf7 1.85 2014 6.69 IC50=206nM // 3we4.pdf (FS9) +4b4m 2.35 2012 6.69 IC50=0.205uM // 4arw.pdf (JWT) +4d8i 1.38 2012 6.69 IC50=205nM // 4d8e.pdf (5-mer) +4mm6 3.10 2013 6.69 Ki=205nM // 4mm4.pdf (29E) +5a6x 1.55 2016 6.69 Kd=202nM // 5a6x.pdf (MFU) +5alf 2.32 2015 6.69 IC50=0.204uM // 5ai0.pdf (OE1) +5ejv 2.58 2016 6.69 IC50=0.204uM // 5ejv.pdf (444) +5fs5 1.42 2016 6.69 Kd=206.4nM // 5fs5.pdf (KGM) +5ho6 1.97 2016 6.69 IC50=204nM // 5hlw.pdf (63K) +5m0s 2.10 2017 6.69 IC50=0.202uM // 5m0d.pdf (7CW) +5yhe 2.47 2018 6.69 Kd=203.3nM // 5yh8.pdf (8UX) +5z66 1.80 2019 6.69 Kd=206nM // 5z66.pdf (VDM) +6ee4 1.58 2018 6.69 Ki=202nM // 6ee4.pdf (J4S) +1a09 2.00 1998 6.70 Kd=0.2uM // 1a09.pdf (4-mer) +1a50 2.30 1999 6.70 Kd=0.2uM // 1a50.pdf (FIP) +1b0h 1.90 1998 6.70 Kd=0.20uM // 1b0h.pdf (3-mer) +1b3g 2.00 1998 6.70 Kd=200nM // 1b3g.pdf (3-mer) +1dfo 2.40 1999 6.70 Ki=0.2uM // 1dfo.pdf (FFO) +1eld 2.00 1995 6.70 Ki=0.20uM // 1eld.pdf (0Z0) +1f3e 1.85 2000 6.70 Ki=0.2uM // 1f3e.pdf (DPZ) +1fo3 1.75 2001 6.70 IC50=0.2uM // 1fo3.pdf (KIF) +1gca 1.70 1993 6.70 Kd=0.2uM // 1gca.pdf (GAL) +1hp0 2.10 2001 6.70 Ki=0.2uM // 1hp0.pdf (AD3) +1i7i 2.35 2002 6.70 IC50=0.2uM // 1i7i.pdf (AZ2) +1jq3 1.80 2001 6.70 IC50=0.2uM // 1jq3.pdf (AAT) +1ke3 2.15 2002 6.70 Ki=0.20uM // 1ke3.pdf (BDB) +1kf6 2.70 2002 6.70 Ki=0.2uM // 1kf6.pdf (HQO) +1koj 1.90 2002 6.70 Ki=0.2uM // 1koj.pdf (PAN) +1lfo 2.30 1997 6.70 Kd~0.2uM // 1lfo.pdf (OLA) +1mwn NMR 2002 6.70 Kd=200nM // 1mwn.pdf (12-mer) +1nki 0.95 2004 6.70 Kd=0.2uM // 1nki.pdf (PPF) +1nms 1.70 2003 6.70 Ki=0.2uM // 1nms.pdf (161) +1p10 2.25 1990 6.70 Ki=200nM // 1p10.pdf (5-mer) +1rdt 2.40 2004 6.70 Ki=200nM // 1rdt.pdf (L79) +1rek 2.30 2004 6.70 Ki=200nM // 1rek.pdf (B8L) +1unl 2.20 2004 6.70 IC50=0.20uM // 1unl.pdf (RRC) +1xdd 2.20 2004 6.70 IC50=0.2uM // 1xdd.pdf (AAY) +1xr8 2.30 2005 6.70 Kd=200nM // 1xr8.pdf (9-mer) +1z6q 2.03 2005 6.70 IC50=0.2uM // 1z6q.pdf (195) +2a5s 1.70 2005 6.70 Ki=0.2uM // 2a5s.pdf (GLU) +2emt 2.80 2008 6.70 Kd=201nM // 2emt.pdf (18-mer) +2eum 2.30 2006 6.70 Kd=0.2uM // 2eum.pdf (3-mer) +2evl 2.20 2006 6.70 Kd=0.2uM // 2evl.pdf (3-mer) +2fwy 2.10 2006 6.70 IC50=200nM // 2fwy.pdf (H64) +2is0 2.20 2006 6.70 IC50=200nM // 2is0.pdf (I03) +2j2i 1.90 2007 6.70 IC50=200nM // 2j2i.pdf (LY4) +2kup NMR 2010 6.70 Kd=0.2uM // 2kup.pdf (19-mer) +2lcs NMR 2012 6.70 Kd=0.2uM // 2lcs.pdf (16-mer) +2lkk NMR 2012 6.70 Kd=0.2uM // 2lkk.pdf (OLA) +2ow0 2.00 2007 6.70 IC50=201nM // 2ovx.pdf (6MR) +2oxx 2.30 2007 6.70 Ki=0.20uM // 2oxd.pdf (K22) +2py4 1.49 2007 6.70 Kd=0.2uM // 2py4.pdf (DUP) +2va7 2.20 2007 6.70 IC50=0.20uM // 2va5.pdf (C27) +2x7d 2.30 2010 6.70 IC50=200nM // 2x7c.pdf (EGB) +2xx5 2.00 2011 6.70 IC50=0.20uM // 2xx2.pdf (13N) +3c7n 3.12 2008 6.70 Kd=0.2uM // 3c7n.pdf (ADP) +3eko 1.55 2008 6.70 Ki=0.2uM // 3eko.pdf (PYU) +3hzk 2.15 2010 6.70 Kd=0.2uM // 3hzk.pdf (KDA&KDO) +3ipb 1.90 2010 6.70 IC50=0.2uM // 3ipb.pdf (JZD) +3k3b 2.40 2009 6.70 IC50=0.2uM // 3k3b.pdf (L31) +3mb7 1.65 2010 6.70 IC50=200nM // 3ma3.pdf (14I) +3mhi 1.70 2010 6.70 Kd=0.2uM // 3mhi.pdf (J90) +3oyl 2.54 2010 6.70 IC50=200nM // 3oyb.pdf (ZZX) +3pck 2.13 1998 6.70 Kd=0.2uM // 3pck.pdf (NNO) +3pgu 1.70 2011 6.70 Kd=0.2uM // 3pgu.pdf (OLA) +3rk7 1.80 2012 6.70 IC50=0.2uM // 3qqk.pdf (08Z) +3sff 2.00 2011 6.70 IC50=200nM // 3sff.pdf (0DI) +3t60 2.40 2012 6.70 Ki=0.2uM // 3t60.pdf (DUA) +3t64 1.65 2012 6.70 Ki=0.2uM // 3t60.pdf (DU3) +3upf 2.60 2012 6.70 IC50=200nM // 3upf.pdf (0BU) +3zs0 2.30 2011 6.70 IC50=0.2uM // 3zs0.pdf (ZS0) +4apr 2.50 1991 6.70 Ki=200nM // 4apr.pdf (8-mer) +4azy 1.79 2012 6.70 IC50=198nM // 4azy.pdf (7F3) +4bo0 2.40 2013 6.70 IC50=0.20uM // 4bnt.pdf (FXE) +4ewn 1.90 2012 6.70 Kd=0.2uM // 4ewn.pdf (0VR) +4f09 2.40 2012 6.70 Ki=200nM // 4ehz.pdf (JAK) +4fns 2.60 2012 6.70 Ki=0.2uM // 4fns.pdf (DGJ) +4hy0 2.84 2013 6.70 IC50=200nM // 4hy0.pdf (1AQ) +4io2 1.37 2013 6.70 Kd=0.2uM // 4io2.pdf (GLU) +4jjs 2.20 2013 6.70 IC50=0.2uM // 4jjs.pdf (1M9) +4jyc 2.20 2013 6.70 Kd=0.20uM // 4jyb.pdf (GDP) +4jz1 1.90 2014 6.70 Ki=0.2uM // 4jz1.pdf (F4D) +4k4f 2.90 2013 6.70 IC50=0.20uM // 4k4e.pdf (K4F) +4lh5 2.19 2013 6.70 IC50=0.20uM // 4lh5.pdf (LF0) +4lkj 2.80 2013 6.70 Kd=0.20uM // 4kol.pdf (3-mer) +4m13 1.85 2014 6.70 Kd=0.2uM // 4m0y.pdf (1E0) +4m14 1.55 2014 6.70 Kd=0.2uM // 4m0y.pdf (QWS) +4m7b 1.95 2014 6.70 IC50=0.2uM // 4m7b.pdf (28C) +4mex 3.90 2014 6.70 IC50=0.2uM // 4mex.pdf (9-mer) +4mue 2.06 2014 6.70 Kd=200nM // 4mq6.pdf (2DH) +4mw2 2.30 2014 6.70 IC50=198nM // 4mvw.pdf (2E9) +4o1l 2.50 2014 6.70 IC50=0.20uM // 4o1g.pdf (HO4) +4o2p 2.10 2015 6.70 Ki=0.20uM // 4o2p.pdf (11V) +4os2 1.79 2014 6.70 Ki=0.20uM // 4os1.pdf (14-mer) +4pyv 2.65 2014 6.70 IC50=200nM // 4pyv.pdf (2XF) +4qhc 1.90 2015 6.70 Ki=0.2uM // 4qhc.pdf (33V) +4qta 1.45 2014 6.70 Kd~200nM // 4qta.pdf (38Z) +4qtb 1.40 2014 6.70 Kd~200nM // 4qta.pdf (38Z) +4tzm 2.30 2014 6.70 Kd=0.2uM // 4tzm.pdf (16-mer) +4u5t 3.30 2014 6.70 IC50=0.2uM // 4u5t.pdf (3CG) +4uit 1.30 2015 6.70 IC50=0.2uM // 4uit.pdf (N1D) +4uns 2.18 2015 6.70 IC50=0.2uM // 4unn.pdf (QZ3) +5ar4 2.70 2015 6.70 IC50=200nM // 5ar3.pdf (SB2) +5d75 1.83 2016 6.70 Ki=200nM // 5d75.pdf (FK5) +5dhj 2.46 2015 6.70 Ki=0.2uM // 5dgz.pdf (5E5) +5f2s 2.08 2016 6.70 IC50=0.2uM // 5f2s.pdf (5TZ) +5g17 1.51 2017 6.70 Kd=0.2uM // 5g17.pdf (6DK) +5g5v 1.80 2018 6.70 Ki=199nM // 5g2b.pdf (8Z4) +5i5x 1.65 2016 6.70 IC50=0.2uM // 5i5x.pdf (68C) +5kcx 2.20 2017 6.70 IC50=0.2uM // 5kcx.pdf (6S3) +5l6j 2.68 2017 6.70 IC50=0.2uM // 5l6h.pdf (61T) +5lc0 2.70 2016 6.70 IC50=0.20uM // 5lc0.pdf (6T8) +5mmn 1.90 2017 6.70 IC50<0.2uM // 5mmn.pdf (O54) +5nvv 2.10 2017 6.70 Kd=200nM // 5nvv.pdf (9BT) +5tgc 3.25 2017 6.70 Kd=200nM // 5tgc.pdf (ATP) +5v1d 2.80 2018 6.70 Kd~0.2uM // 5v1d.pdf (12-mer) +5v84 2.70 2017 6.70 IC50=0.20uM // 5v84.pdf (96V) +5wys 3.00 2017 6.70 IC50=0.2uM // 5wys.pdf (7V6) +5y0g 1.54 2018 6.70 Ki=0.20uM // 5y0f.pdf (8JL) +5yzd 2.64 2018 6.70 IC50=0.2uM // 5yxw.pdf (4-mer) +6c8p 1.64 2018 6.70 IC50=0.2uM // 6apz.pdf (EQA) +6ciy 1.68 2018 6.70 IC50=0.201uM // 6cd4.pdf (F3J) +6d28 1.75 2018 6.70 Kd=200nM // 1qy5.pdf (NEC) +6e13 2.35 2019 6.70 Kd~200nM // 6e13.pdf (HKS) +6e4w 3.35 2018 6.70 Kd=197.8nM // 6e4t.pdf (HUG) +6ebe 1.88 2018 6.70 Ki=0.20uM // 6ebe.pdf (J3V) +6eda 1.88 2018 6.70 Ki=0.20uM // 6ebe.pdf (J3V) +6f2n 1.15 2018 6.70 IC50=0.2uM // 5jmx.pdf (CF8) +6ftn 2.00 2018 6.70 IC50=199.5nM // 6ftn.pdf (E78) +6fyi 2.60 2018 6.70 IC50=200nM // 6fyi.pdf (EAE) +6g5j 1.85 2018 6.70 IC50=0.2uM // 6g5j.pdf (EM8) +6i67 1.75 2019 6.70 Kd=201.4nM // 6i61.pdf (H42) +6n9l 2.01 2019 6.70 Kd=0.2uM // 6n9l.pdf (ADP) +6nao 3.23 2018 6.70 Kd=0.2uM // 5v8h.pdf (8ZP) +6ocq 2.79 2019 6.70 Kd=200nM // 6ocq.pdf (M5J) +6p5v 1.40 2019 6.70 IC50=0.2uM // 6p5v.pdf (O37) +6phr 1.65 2019 6.70 Kd=0.2uM // 6phr.pdf (SS9) +6qgk 1.80 2019 6.70 Kd=0.2uM // 6qfi.pdf (J1Q) +6rfn 2.29 2019 6.70 Ki=199.5nM // 6gxq.pdf (K3W) +6t6a 2.80 2019 6.70 IC50=0.20uM // 6t6a.pdf (MLW) +1w82 2.20 2005 6.71 IC50=196nM // 1w82.pdf (L10) +2f94 1.94 2006 6.71 Ki=195nM // 2f94.pdf (BFQ) +4cd5 1.10 2014 6.71 Ki=194nM // 4cd4.pdf (2-mer) +4jrg 1.90 2013 6.71 IC50=196nM // 4jrg.pdf (I09) +4og6 1.49 2014 6.71 IC50=197nM // 4og3.pdf (2S9) +4pvy 2.05 2015 6.71 Kd=197nM // 4pvx.pdf (JD1) +5kls 3.30 2016 6.71 IC50=194nM // 5klb.pdf (6UC) +5odx 1.82 2018 6.71 Kd=195nM // 5lny.pdf (9RZ) +5op4 2.00 2017 6.71 Ki=0.194uM // 5oop.pdf (A0T) +5tt3 2.20 2017 6.71 Ki=193nM // 5tt3.pdf (EZL) +5u2f 2.53 2017 6.71 IC50=193nM // 5u28.pdf (82Y) +5z89 1.42 2018 6.71 Kd=195nM // 5z89.pdf (EGC) +5zk7 2.12 2019 6.71 Kd=195.2nM // 5zk7.pdf (14-mer) +6bvb 2.00 2018 6.71 Kd=196nM // 6bvb.pdf (19-mer) +6c9r 2.10 2019 6.71 IC50=196.5nM // 6c67.pdf (ERJ) +6ee2 2.10 2018 6.71 Ki=195nM // 6ee2.pdf (J1V) +6ghh 1.90 2018 6.71 Kd=0.193uM // 6ge7.pdf (TDA) +6gi6 1.98 2018 6.71 IC50=0.194uM // 6gi6.pdf (EZB) +1n4m 2.20 2003 6.72 Kd=0.19uM // 1n4m.pdf (18-mer) +1ov3 1.80 2003 6.72 Kd=0.19uM // 1ov3.pdf (18-mer) +1rbp 2.00 1991 6.72 Kd=0.19uM // 1rbp.pdf (RTL) +2f3f 2.30 2006 6.72 IC50=0.19uM // 2f3f.pdf (AXF) +2jdu 1.50 2007 6.72 Kd=0.19uM // 2jdu.pdf (MFU) +2pjl 2.30 2007 6.72 IC50=190nM // 2pjl.pdf (047) +2rt5 NMR 2013 6.72 Kd=0.19uM // 2rt5.pdf (8-mer) +2vpn 1.55 2008 6.72 Kd=0.19uM // 2vpn.pdf (4CS) +2w3o 1.85 2009 6.72 Kd=0.19uM // 2w3o.pdf (8-mer) +2x8i 1.92 2010 6.72 IC50=0.19uM // 2x8d.pdf (X8I) +2xc0 2.05 2010 6.72 Ki=192nM // 2xbv.pdf (8NC) +2xne 2.80 2010 6.72 IC50=0.190uM // 2xne.pdf (ASH) +2zz6 1.66 2009 6.72 Ki=0.19uM // 2zz1.pdf (6AZ) +3aqt 2.50 2011 6.72 Kd=0.19uM // 3aqt.pdf (RCO) +3bm9 1.60 2008 6.72 IC50=0.19uM // 3bm9.pdf (BXZ) +3bxz 3.00 2008 6.72 Kd=0.19uM // 3bxz.pdf (ADP) +3diw 2.10 2008 6.72 Kd=0.19uM // 3diw.pdf (10-mer) +3fun 1.58 2009 6.72 IC50=0.189uM // 3fts.pdf (798) +3g7l 2.20 2009 6.72 Kd=0.19uM // 3g7l.pdf (16-mer) +3gst 1.90 1993 6.72 Ki=0.19uM // 3gst.pdf (GPR) +3kyr 2.60 2010 6.72 IC50=0.19uM // 3kyr.pdf (038) +3l4v 2.10 2010 6.72 Ki=0.19uM // 3l4t.pdf (KTL) +3l4z 2.00 2010 6.72 Ki=0.19uM // 3l4t.pdf (SSD) +4bb4 1.65 2013 6.72 IC50=190nM // 4bb4.pdf (32W) +4djv 1.73 2012 6.72 Ki=0.19uM // 4dju.pdf (0KM) +4dv9 2.08 2013 6.72 IC50=189nM // 4dv9.pdf (8-mer) +4dvi 1.90 2012 6.72 IC50=0.192uM // 4dvi.pdf (2IW) +4flp 2.23 2012 6.72 Kd=190.1nM // 4flp.pdf (JQ1) +4h58 3.10 2013 6.72 IC50=0.192uM // 4bb4.pdf (10Z) +4i73 2.18 2013 6.72 Ki=190nM // 4i71.pdf (MBY) +4i74 1.68 2013 6.72 Ki=190nM // 4i71.pdf (MBY) +4lwc 1.61 2013 6.72 Kd=0.19uM // 4luo.pdf (1XU) +4o0a 1.20 2014 6.72 Kd=0.19uM // 4o0a.pdf (2P9) +4q4e 1.90 2015 6.72 IC50=0.19uM // 4q4e.pdf (BB2) +4raq 2.53 2015 6.72 Ki=0.19uM // 4rab.pdf (3L8) +4uia 2.18 2015 6.72 IC50=0.19uM // 4uia.pdf (FH9) +4xv9 2.00 2015 6.72 IC50=0.19uM // 4xv1.pdf (1OO) +5e1m 1.75 2015 6.72 Kd=189nM // 5e1b.pdf (6-mer) +5fwg 2.00 1999 6.72 Kd=0.19uM // 5fwg.pdf (GPR) +5izk 3.25 2016 6.72 Kd=0.19uM // 5izk.pdf (GDP) +5j1w 2.42 2016 6.72 IC50=0.19uM // 5j1v.pdf (6FB) +5ng9 1.15 2017 6.72 Ki=191nM // 5neb.pdf (8VN) +5o58 1.55 2017 6.72 Kd=191nM // 5o1u.pdf (2-mer) +5tqe 1.90 2017 6.72 Ki=190nM // 5tqe.pdf (7KQ) +5ulg 2.10 2017 6.72 IC50=189nM // 5ul5.pdf (8E4) +5v3y 1.98 2017 6.72 IC50=0.19uM // 5v3w.pdf (5V8) +5vb7 2.34 2017 6.72 Ki=0.19uM // 5vb5.pdf (921) +5wa5 1.17 2018 6.72 Kd=192nM // 5wa5.pdf (4K4) +5ya5 1.89 2018 6.72 Kd=0.19uM // 5ya5.pdf (6TD) +5zhl 2.25 2019 6.72 Kd=0.19uM // 5zhj.pdf (9D0) +6dge 1.91 2018 6.72 Ki=0.19uM // 6dge.pdf (GBG) +6etj 2.51 2018 6.72 IC50=0.19uM // 6etj.pdf (BWW) +6fo5 .95 2018 6.72 Kd=0.19uM // 6fnx.pdf (DZH) +6ht8 2.50 2018 6.72 IC50=190nM // 6hqy.pdf (GQE) +6hu1 2.00 2018 6.72 IC50=191nM // 6hqy.pdf (GT2) +6kdi 2.70 2019 6.72 Kd=0.19uM // 6kdh.pdf (2-mer) +6qr9 2.42 2019 6.72 Kd=190nM // 6qr9.pdf (JEE) +1jld 2.50 1997 6.73 IC50=185nM // 1jld.pdf (0PP) +1o6h 2.80 2003 6.73 IC50=186nM // 1o6h.pdf (W37) +1wvj 1.75 2005 6.73 Ki=185nM // 1wvj.pdf (IBC) +1x7q 1.45 2005 6.73 IC50=186nM // 1x7q.pdf (9-mer) +2cma 2.30 2006 6.73 IC50=185nM // 2cma.pdf (F20) +2q8s 2.30 2008 6.73 IC50=0.185uM // 2q8s.pdf (L92) +4a51 2.75 2012 6.73 Ki=185.8nM // 4a50.pdf (DQ8) +4kby 2.36 2013 6.73 Kd=186nM // 4kby.pdf (C2E) +4mx0 2.10 2013 6.73 IC50=184.7nM // 4mwq.pdf (BCZ) +4pum 1.93 2014 6.73 Kd=188.1nM // 4puj.pdf (2WU) +4r5b 1.50 2014 6.73 Ki=185nM // 4r59.pdf (3J4) +4w9h 2.10 2014 6.73 Kd=0.185uM // 4w9c.pdf (3JF) +5aly 1.90 2015 6.73 IC50=0.1845uM // 5ai0.pdf (B7H) +5am6 1.96 2015 6.73 Kd=185nM // 5am6.pdf (38O) +5gvm 2.24 2017 6.73 Kd=186nM // 5gvk.pdf (G57) +5i8p 2.37 2016 6.73 Kd=185nM // 5i8p.pdf (VQ7) +5ia0 1.95 2016 6.73 Kd=187nM // 5i9v.pdf (A5B) +5js3 1.16 2016 6.73 Kd=0.185uM // 5js3.pdf (6MG) +6oyz 3.62 2019 6.73 IC50=185nM // 6oyh.pdf (NKM) +1add 2.40 1994 6.74 Ki=0.18uM // 1add.pdf (1DA) +1r5h 2.40 2004 6.74 IC50=0.18uM // 1r5h.pdf (AO2) +1tmb 2.30 1994 6.74 Ki=0.18uM // 1tmb.pdf (5-mer) +1usi 1.80 2003 6.74 Kd=0.18uM // 1usi.pdf (PHE) +2azc 2.01 2006 6.74 IC50=183nM // 2azc.pdf (3TL) +2p3d 2.80 2007 6.74 Ki=180nM // 2p3a.pdf (3TL) +2pax 2.40 1998 6.74 IC50=0.18uM // 2pax.pdf (4AN) +2uzd 2.72 2007 6.74 IC50=0.18uM // 2uzb.pdf (C85) +2vex 2.20 2007 6.74 IC50=180nM // 2veu.pdf (IZ4) +2vj9 1.60 2008 6.74 IC50=180nM // 2vie.pdf (VG7) +2wxf 1.90 2010 6.74 IC50=180nM // 2wxf.pdf (039) +2x91 1.98 2010 6.74 Ki=180nM // 2x8y.pdf (LPR) +2x9e 3.10 2010 6.74 IC50=0.182uM // 2x9e.pdf (SVE) +2zc9 1.58 2008 6.74 Ki=180nM // 2zc9.pdf (22U) +2zgx 1.80 2008 6.74 Ki=180nM // 2zc9.pdf (29U) +3anq 2.60 2010 6.74 Ki=0.18uM // 3anq.pdf (EHB) +3dgo 2.50 2009 6.74 Kd=180nM // 3dgl.pdf (ATP) +3fh8 1.67 2010 6.74 IC50=180nM // 3fh5.pdf (27P) +3fzy 1.95 2009 6.74 Kd=0.18uM // 3fzy.pdf (IHP) +3heg 2.20 2009 6.74 Kd=0.18uM // 3hec.pdf (BAX) +3hng 2.70 2009 6.74 IC50=0.18uM // 3hng.pdf (8ST) +3m67 1.80 2010 6.74 Kd=0.18uM // 3m67.pdf (E36) +3mv5 2.47 2010 6.74 IC50=180nM // 3mv5.pdf (XFE) +3n6k 2.25 2010 6.74 Kd=180nM // 3n1v.pdf (BFH) +3oim 1.45 2011 6.74 Ki=180nM // 3oim.pdf (VZ5) +3pdh 1.80 2011 6.74 Kd=183nM // 3pdh.pdf (18-mer) +3pdq 1.99 2011 6.74 IC50=180nM // 3pdq.pdf (KC6) +3q6s 1.93 2011 6.74 Kd=0.18uM // 3q6s.pdf (19-mer) +3r21 2.90 2011 6.74 IC50=0.18uM // 3r21.pdf (D36) +3s0n 1.95 2011 6.74 IC50=180nM // 3s0n.pdf (0BB) +3wav 1.80 2013 6.74 IC50=180nM // 3wav.pdf (DWV) +3zm5 2.94 2013 6.74 IC50=0.18uM // 3zm5.pdf (IGM) +4bo6 2.80 2013 6.74 IC50=0.18uM // 4bnt.pdf (36P) +4ca6 1.91 2013 6.74 Ki=180nM // 4ca5.pdf (3EF) +4cy1 1.50 2014 6.74 Kd=181nM // 4cy1.pdf (15-mer) +4ew3 1.70 2013 6.74 Ki=0.18uM // 4ew2.pdf (DXZ) +4f9y 1.85 2013 6.74 Kd=184nM // 4f9w.pdf (LM3) +4hwr 1.90 2013 6.74 Ki=182nM // 4hwo.pdf (1B2) +4j0t 2.05 2013 6.74 IC50=0.184uM // 3zlq.pdf (6T9) +4lg6 1.80 2013 6.74 Kd=0.18uM // 4lg6.pdf (17-mer) +4lxz 1.85 2013 6.74 Kd=0.182uM // 4lxz.pdf (SHH) +4odn 1.60 2015 6.74 Kd=0.183uM // 4odk.pdf (17-mer) +4oyk 2.00 2014 6.74 Kd=0.18uM // 4oyk.pdf (19-mer) +4p4e 1.67 2015 6.74 IC50=180nM // 4p44.pdf (2G4) +4rxz 1.55 2015 6.74 Kd=181nM // 4rxz.pdf (12-mer) +4wlb 1.70 2014 6.74 IC50=0.18uM // 4wlb.pdf (3QQ) +4wmu 1.55 2015 6.74 Kd=0.18uM // 4wmr.pdf (19H) +4ylk 1.40 2015 6.74 IC50=0.18uM // 4ylj.pdf (4E2) +4zpf 1.80 2015 6.74 IC50=0.18uM // 4zpe.pdf (4QD) +5fv7 2.84 2016 6.74 Kd=182nM // 5fv7.pdf (R3Z) +5ih8 1.85 2016 6.74 IC50=0.18uM // 5ih8.pdf (6BJ) +5j27 1.70 2017 6.74 Kd=180nM // 5j20.pdf (6FF) +5nk2 1.65 2017 6.74 Kd=182nM // 5njz.pdf (8ZZ) +5u7m 3.03 2017 6.74 Kd=180nM // 5u7m.pdf (83G) +5uzk 2.30 2018 6.74 Ki=180nM // 5uzj.pdf (504) +5wew 3.18 2018 6.74 Kd=180nM // 5wep.pdf (A81) +5x73 2.50 2017 6.74 Kd=184nM // 5x72.pdf (P59) +5xsu 2.40 2018 6.74 Kd=180nM // 5xsr.pdf (8E3) +5yr5 1.60 2018 6.74 Ki=0.18uM // 5yr5.pdf (OVA) +5yu9 1.95 2017 6.74 Kd=0.18uM // 5yu9.pdf (1E8) +5za9 1.62 2018 6.74 Ki=183nM // 5za7.pdf (50I) +5zyk 1.55 2019 6.74 Kd=0.18uM // 5zyk.pdf (9MC) +6ai9 2.09 2019 6.74 Kd=0.18uM // 6ai9.pdf (PAZ) +6bgv 1.59 2018 6.74 Kd=0.18uM // 6bgu.pdf (DQG) +6di1 1.10 2018 6.74 IC50=180nM // 6di0.pdf (GJD) +6htz 1.84 2018 6.74 IC50=183nM // 6hqy.pdf (GRK) +6i66 1.60 2019 6.74 Kd=182.5nM // 6i61.pdf (H4Q) +6i8y 1.52 2018 6.74 Kd=180nM // 6i8b.pdf (2OD) +6md7 1.96 2019 6.74 IC50=0.181uM // 6md7.pdf (JE1) +6oko 2.10 2019 6.74 IC50=0.18uM // 6oko.pdf (1FN) +6qqz 1.70 2019 6.74 Kd=0.18uM // 6qqz.pdf (JEB) +6uim 2.75 2019 6.74 IC50=180nM // 6ufn.pdf (Q7Y) +1cx9 2.30 1999 6.75 IC50=178nM // 1cx9.pdf (NHP) +1h5u 1.76 2001 6.75 IC50=178nM // 1h5u.pdf (CHI) +3ekq 2.20 2009 6.75 Kd=176.0nM // 3ekp.pdf (ROC) +3ikd 2.00 2009 6.75 Ki=0.179uM // 3ikd.pdf (J9Z) +4ci2 2.95 2014 6.75 Kd=177.8nM // 4ci1.pdf (LVY) +4cwt 1.90 2014 6.75 Ki=0.179uM // 4cwf.pdf (IK9) +6fa5 2.30 2018 6.75 Kd=179nM // 6fa5.pdf (ADP) +6faa 1.97 2018 6.75 Kd=179nM // 6fa5.pdf (ADP) +6fac 2.05 2018 6.75 Kd=179nM // 6fa5.pdf (ADP) +1rw8 2.40 2005 6.76 IC50=0.175uM // 1rw8.pdf (580) +1w22 2.50 2004 6.76 IC50=175.5nM // 1w22.pdf (NHB) +2on6 2.50 2007 6.76 Ki=172nM // 2oc4.pdf (IMH) +3ard 3.01 2011 6.76 Kd=175nM // 3arb.pdf (3GH) +4b4g 2.50 2012 6.76 IC50=0.175uM // 4arw.pdf (KKT) +4dce 2.03 2012 6.76 IC50=0.174uM // 4dce.pdf (0JF) +4fn5 2.90 2012 6.76 Kd=173nM // 4fn5.pdf (8-mer) +4hlc 1.55 2012 6.76 IC50=174nM // 4hlc.pdf (T05) +4jg0 1.81 2013 6.76 Kd=172nM // 4jfx.pdf (12-mer) +4jzf 1.84 2013 6.76 IC50=0.175uM // 4jzd.pdf (1NL) +4pvx 2.18 2015 6.76 Kd=172nM // 4pvx.pdf (YS1) +5jmw 1.55 2016 6.76 IC50=0.175uM // 5jaz.pdf (L50) +5klt 2.60 2016 6.76 Kd=175nM // 5klr.pdf (16-mer) +5nr8 1.35 2018 6.76 IC50=175nM // 5nr8.pdf (95N) +5q0u 1.90 2017 6.76 IC50=0.175uM // 5q0i.pdf (9LP) +5wa9 1.15 2017 6.76 Kd=0.175uM // 5kly.pdf (9ZD) +6e7x 2.58 2019 6.76 Kd=175nM // 6e7x.pdf (T97) +6f9v 1.69 2018 6.76 Ki=171.9nM // 6f9r.pdf (D0Z) +1bkj 1.80 1999 6.77 Kd=0.17uM // 1bkj.pdf (FMN) +1bzh 2.10 1999 6.77 Ki=0.17uM // 1bzh.pdf (7-mer) +1hk2 2.80 2003 6.77 Kd=0.17uM // 1hk2.pdf (T44) +1mqd 1.46 2003 6.77 IC50=0.17uM // 1mqd.pdf (SHI) +1ms7 1.97 2003 6.77 IC50=0.17uM // 1ms7.pdf (SHI) +1o30 1.55 2003 6.77 Ki=0.17uM // 1o30.pdf (693) +1o3j 1.40 2003 6.77 Ki=0.17uM // 1o3j.pdf (334) +1o3k 1.43 2003 6.77 Ki=0.17uM // 1o3k.pdf (334) +1om1 1.68 2004 6.77 Ki=0.17uM // 1om1.pdf (IQA) +1ony 2.15 2003 6.77 Ki=0.17uM // 1ony.pdf (588) +1qb1 1.80 2000 6.77 Ki=170nM // 1qb1.pdf (974) +1y19 2.60 2005 6.77 Kd=170nM // 1y19.pdf (14-mer) +2c1a 1.95 2005 6.77 IC50=0.17uM // 2c1a.pdf (I5S) +2hyy 2.40 2007 6.77 IC50=170nM // 2hyy.pdf (STI) +2jdt 2.15 2007 6.77 IC50=0.17uM // 2jdt.pdf (I5S) +2piz 1.60 2008 6.77 IC50=170nM // 2piy.pdf (606) +2rvn NMR 2016 6.77 Kd=0.17uM // 2rvn.pdf (18-mer) +2vo7 1.98 2008 6.77 IC50=168nM // 2vnw.pdf (M05) +2w10 1.90 2009 6.77 Kd=170nM // 2vwf.pdf (12-mer) +2x2m 2.50 2010 6.77 IC50=0.17uM // 2x2k.pdf (X2M) +2xb9 2.75 2010 6.77 Ki=0.17uM // 2xb8.pdf (XNW) +3evf 1.45 2009 6.77 Ki=170nM // 3eva.pdf (GTA) +3fas 1.40 2008 6.77 Ki=171nM // 3fas.pdf (GLU) +3fvn 1.50 2010 6.77 Ki=169nM // 2zns.pdf (9DX) +3gjt 2.20 2009 6.77 Ki=170nM // 3gjq.pdf (5-mer) +3ine 2.00 2010 6.77 IC50=0.17uM // 3ind.pdf (X17) +3m40 1.60 2010 6.77 Kd=0.17uM // 3m40.pdf (J45) +3zcz 2.60 2013 6.77 Ki=0.17uM // 3zcz.pdf (TFR) +4cwp 1.95 2014 6.77 Ki=0.170uM // 4cwf.pdf (TV2) +4gj7 2.80 2013 6.77 IC50=0.17uM // 4gj5.pdf (0LT) +4hlm 1.95 2012 6.77 IC50=0.17uM // 4hki.pdf (16S) +4i10 2.07 2013 6.77 IC50=0.17uM // 4hzt.pdf (1BS) +4j8t 2.05 2013 6.77 Kd=168nM // 4j8t.pdf (DOG) +4loi 1.89 2013 6.77 Kd=0.17uM // 4loh.pdf (1YC) +4nzo 1.90 2014 6.77 Kd=0.17uM // 4nzm.pdf (2OV) +4p4f 1.86 2015 6.77 IC50=168nM // 4p44.pdf (2GB) +4x48 1.89 2015 6.77 Ki=170nM // 4x48.pdf (XPF) +4x63 3.05 2015 6.77 Kd=171nM // 4x60.pdf (3XV) +4zup 1.42 2015 6.77 IC50=0.17uM // 4zum.pdf (5XA) +5ayt 1.40 2016 6.77 Ki=0.17uM // 5ayt.pdf (L6Y) +5c26 1.95 2015 6.77 IC50=0.17uM // 5c26.pdf (50H) +5ecv 2.09 2016 6.77 IC50=0.17uM // 5c7v.pdf (5M2) +5eue 2.83 2016 6.77 IC50=0.17uM // 5eud.pdf (5S5) +5fh8 1.55 2016 6.77 Kd=170nM // 5fh6.pdf (5XK) +5htb 1.70 2016 6.77 Kd=170nM // 5htb.pdf (6L5) +5jrq 2.29 2016 6.77 IC50=169nM // 5jrq.pdf (6N9) +5khi 2.10 2016 6.77 Kd=0.17uM // 5khg.pdf (6SX) +5mi5 2.15 2017 6.77 Kd=170nM // 5mi4.pdf (OAN) +5ngs 1.85 2017 6.77 IC50=0.17uM // 5ngr.pdf (8WW) +5nvw 2.20 2017 6.77 Kd=170nM // 5nvv.pdf (9BW) +5nvz 2.70 2017 6.77 Kd=170nM // 5nvv.pdf (9BN) +5ugh 2.06 2017 6.77 Kd=170nM // 5ugh.pdf (8AJ) +6g2o 1.81 2019 6.77 Kd=170nM // 6g24.pdf (EJE) +6h0u 2.30 2019 6.77 IC50=0.17uM // 6h0u.pdf (FKB) +6mhb 2.75 2019 6.77 IC50=0.17uM // 6mhb.pdf (JR7) +3fal 2.36 2009 6.78 IC50=165nM // 3fal.pdf (LO2) +3gcu 2.10 2009 6.78 Kd=165nM // 3gcp.pdf (R48) +3kyf 2.10 2010 6.78 Kd=165.0nM // 3kyf.pdf (5GP) +3l9l 2.00 2011 6.78 IC50=167nM // 3l9l.pdf (L9L) +4hnp 2.80 2014 6.78 IC50=164.5nM // 4hnp.pdf (ONK) +4kqo 2.31 2013 6.78 IC50=166nM // 4kqo.pdf (JPP) +4ui5 1.65 2016 6.78 IC50=167nM // 4ufu.pdf (BJ4) +4wy7 2.10 2015 6.78 Kd=167nM // 4wy7.pdf (16-mer) +5ahu 2.69 2015 6.78 Kd=167nM // 5ael.pdf (G76) +5gvp 2.26 2017 6.78 Kd=165nM // 5gvk.pdf (GCF) +5mte 1.40 2017 6.78 Ki=167nM // 5mte.pdf (BB2) +5uzj 3.30 2018 6.78 Ki=165nM // 5uzj.pdf (8UV) +5yh8 2.12 2018 6.78 Kd=167.8nM // 5yh8.pdf (8UX) +5zaf 1.65 2018 6.78 Ki=166nM // 5za7.pdf (28I) +6cho 1.85 2018 6.78 IC50=167nM // 6chl.pdf (F14) +6e3s 3.00 2019 6.78 Kd=167nM // 6e3s.pdf (79A) +6ega 2.51 2019 6.78 IC50=165.1nM // 6eg9.pdf (J8A) +6g7a 1.42 2019 6.78 Kd=167nM // 6g5l.pdf (EOQ) +6ohu 3.53 2019 6.78 IC50=165nM // 6oht.pdf (CTX) +6sbt 2.30 2019 6.78 Ki=0.166uM // 6sbt.pdf (L5H) +2rcb 1.62 2008 6.79 Kd=163nM // 2rc8.pdf (DSN) +3su0 1.16 2012 6.79 Ki=162nM // 3su0.pdf (TSV) +4i9s 2.58 2013 6.79 Kd=162nM // 4i9r.pdf (RET) +4l31 2.00 2013 6.79 IC50=162nM // 4bs4.pdf (F08) +4ogj 1.65 2014 6.79 Kd=164nM // 4ogi.pdf (2TA) +4wkv 2.14 2014 6.79 Ki=0.161uM // 4wks.pdf (3QK) +4xnv 2.20 2015 6.79 Ki=161nM // 4xnv.pdf (BUR) +5dy5 1.95 2016 6.79 IC50=0.163uM // 5dy5.pdf (5GR) +5nrf 1.45 2018 6.79 IC50=163nM // 5nr8.pdf (95Q) +5uga 1.82 2017 6.79 Ki=161nM // 5ug8.pdf (8BM) +5ugb 2.53 2017 6.79 Ki=161nM // 5ug8.pdf (8BM) +5y94 2.00 2018 6.79 Kd=164nM // 5y8c.pdf (8QC) +6s4n 1.90 2019 6.79 Ki=162nM // 6s4n.pdf (KUW) +1bl6 2.50 1999 6.80 IC50=0.16uM // 1bl6.pdf (SB6) +1fl3 2.45 2000 6.80 Kd=0.16uM // 1fl3.pdf (SPB) +1mkd 2.90 2003 6.80 IC50=160nM // 1mkd.pdf (ZAR) +1nq7 1.50 2003 6.80 Ki=0.16uM // 1nq7.pdf (ARL) +1okx 2.80 2003 6.80 IC50=0.16uM // 1okx.pdf (8-mer) +1p1n 1.60 2003 6.80 Kd=0.16uM // 1p1n.pdf (KAI) +1ttv NMR 2005 6.80 IC50=160nM // 1ttv.pdf (IMY) +1ung 2.30 2004 6.80 IC50=0.16uM // 1ung.pdf (ALH) +1y2e 2.10 2005 6.80 IC50=0.16uM // 1y2e.pdf (5DE) +2ai8 1.70 2005 6.80 IC50=0.16uM // 2ai8.pdf (SB7) +2i0v 2.80 2006 6.80 IC50=160nM // 2i0v.pdf (6C3) +2n3k NMR 2016 6.80 Kd=159nM // 2n3k.pdf (17-mer) +2xhm 1.96 2010 6.80 Ki=0.16uM // 2xhm.pdf (K26) +2xm8 3.40 2011 6.80 IC50=0.16uM // 2xbj.pdf (B4W) +2xnm 1.85 2011 6.80 IC50=0.16uM // 2xnm.pdf (WGZ) +2xu3 0.90 2011 6.80 IC50=0.16uM // 2xu1.pdf (XU3) +3c4c 2.57 2008 6.80 IC50=160nM // 3c4c.pdf (324) +3c88 1.60 2008 6.80 Ki=157nM // 3c88.pdf (5-mer) +3d94 2.30 2008 6.80 Ki=157nM // 3d94.pdf (D94) +3fui 2.20 2009 6.80 IC50=0.157uM // 3fts.pdf (812) +3fv8 2.28 2009 6.80 IC50=0.16uM // 3fv8.pdf (JK3) +3fx6 1.85 2009 6.80 Ki=0.16uM // 3fx6.pdf (BPX) +3ihz 1.67 2010 6.80 IC50=160nM // 3ihz.pdf (FK5) +3kc3 2.90 2010 6.80 IC50=0.16uM // 3kc3.pdf (MK2) +3mbp 1.70 1997 6.80 Ki=0.16uM // 3mbp.pdf (3-mer) +3qcq 2.50 2011 6.80 IC50=0.158uM // 3qcq.pdf (3Q0) +3qn7 1.90 2012 6.80 Kd=157nM // 3qn7.pdf (17-mer) +3s2v 2.50 2011 6.80 Ki=157nM // 3s2v.pdf (3HU) +3sdk 2.70 2012 6.80 IC50=160nM // 3sdk.pdf (P3N) +3t03 2.10 2012 6.80 Ki=160nM // 3t03.pdf (3T0) +3uib 2.65 2012 6.80 Kd=0.16uM // 3uib.pdf (SB2) +3uvk 1.40 2011 6.80 Kd=0.16uM // 3uvk.pdf (11-mer) +3zke 2.20 2013 6.80 Kd=0.16uM // 3zke.pdf (11-mer) +3zrl 2.48 2011 6.80 IC50=0.16uM // 3zrk.pdf (ZRL) +4aro 1.59 2013 6.80 Kd~160nM // 4aro.pdf (IHS) +4er4 2.10 1991 6.80 Ki=160nM // 4er4.pdf (10-mer) +4g2f 1.70 2012 6.80 IC50=0.16uM // 4g2f.pdf (C07) +4j0a 2.40 2013 6.80 IC50=0.16uM // 4iz0.pdf (1JL) +4l7f 1.95 2013 6.80 IC50=0.16uM // 4l7f.pdf (1V5) +4lkg 2.99 2013 6.80 Kd=0.16uM // 4kol.pdf (3-mer) +4qo9 2.20 2015 6.80 IC50=0.16uM // 4qml.pdf (627) +4u0s 2.49 2014 6.80 Kd=0.158uM // 4u04.pdf (ADP) +4wno 1.56 2015 6.80 IC50=160nM // 4wno.pdf (3RF) +4xt9 2.25 2015 6.80 IC50=0.16uM // 4xt9.pdf (43V) +4yoz 2.25 2015 6.80 Kd=0.16uM // 4yoz.pdf (9-mer) +5a83 2.09 2015 6.80 IC50=0.158uM // 5a81.pdf (YD3) +5acb 2.70 2016 6.80 IC50=158nM // 5acb.pdf (5I1) +5c83 2.33 2015 6.80 IC50=0.16uM // 5c0k.pdf (4YN) +5elv 1.92 2016 6.80 Kd=0.16uM // 5elv.pdf (5PX) +5fqt 2.00 2016 6.80 IC50=160nM // 5fqp.pdf (7QN) +5j8m 1.90 2017 6.80 Kd=160nM // 5j20.pdf (6DL) +5l72 3.06 2016 6.80 IC50=158nM // 5l72.pdf (6PF) +5nk6 1.27 2017 6.80 Kd=158nM // 5njz.pdf (90W) +5vlh 2.86 2017 6.80 Kd=0.16uM // 5vl7.pdf (14-mer) +5wae 1.80 2017 6.80 Ki=160nM // 5wac.pdf (A1J) +5y8c 1.42 2018 6.80 IC50=0.16uM // 5y8c.pdf (8P9) +6ajj 2.79 2018 6.80 Kd=0.16uM // 6ajf.pdf (J9E) +6bsm 2.33 2018 6.80 IC50=160nM // 6bsl.pdf (E7D) +6cve 2.20 2018 6.80 Kd=0.16uM // 6cve.pdf (CTP) +6dtn 1.48 2019 6.80 IC50=158nM // 6dtn.pdf (8-mer) +6efk 1.50 2019 6.80 Kd=0.16uM // 6efk.pdf (6-mer) +6ej4 2.88 2018 6.80 Ki=158nM // 6eif.pdf (B7W) +6eo9 1.84 2017 6.80 Ki=160nM // 4n3l.pdf (2OJ) +6fvl 1.98 2019 6.80 Kd=0.16uM // 6fvl.pdf (6-mer) +6htp 3.00 2019 6.80 IC50=160nM // 6htb.pdf (GQQ) +6i62 1.65 2019 6.80 Kd=157.5nM // 6i61.pdf (27N) +6np2 1.20 2019 6.80 Kd=0.16uM // 6np2.pdf (SIS) +6npv 1.86 2019 6.80 IC50=0.16uM // 6npe.pdf (KWP) +6qm7 2.80 2019 6.80 IC50=0.16uM // 6qm7.pdf (J6E) +6rn6 2.40 2019 6.80 IC50=158nM // 6rn6.pdf (K9Q) +2f3e 2.11 2006 6.81 IC50=0.156uM // 2f3e.pdf (AXQ) +2uwp 1.75 2007 6.81 Ki=154nM // 2uwp.pdf (894) +3bc3 2.20 2008 6.81 Ki=0.155uM // 3bc3.pdf (OPT) +3mo0 2.78 2010 6.81 Kd=154nM // 3mo0.pdf (E11) +4ci3 3.50 2014 6.81 Kd=156.6nM // 4ci1.pdf (Y70) +4eqf 3.00 2012 6.81 Kd=155nM // 4eqf.pdf (7-mer) +4m48 2.96 2013 6.81 Ki=156nM // 4m48.pdf (21B) +5cnm 2.84 2015 6.81 Ki=156nM // 5cni.pdf (52Q) +5etx 2.35 2016 6.81 Kd=154.3nM // 5epn.pdf (5RS) +5vo2 2.96 2017 6.81 Ki=0.154uM // 5vo1.pdf (9FV) +5wlt 1.57 2018 6.81 Ki=155.5nM // 5wlt.pdf (86B) +5zae 1.73 2018 6.81 Ki=156nM // 5za7.pdf (EAU) +6cd5 1.58 2019 6.81 Kd=156nM // 5wa5.pdf (R4L) +6h50 2.19 2019 6.81 IC50=0.156uM // 6h4o.pdf (FO2) +6pyd 2.00 2019 6.81 Kd=156nM // 6pyc.pdf (P4S) +1db5 2.80 1999 6.82 IC50=0.152uM // 1db5.pdf (6IN) +1drk 2.00 1995 6.82 Kd=0.15uM // 1drk.pdf (RIP) +1fhd 1.90 2000 6.82 Ki=0.15uM // 1fhd.pdf (2-mer) +1fsy 1.75 2001 6.82 Ki=0.15uM // 1fsy.pdf (105) +1hgt 2.20 1994 6.82 Ki=150nM // 1hgt.pdf (12-mer) +1jeu 1.25 1997 6.82 Kd=150nM // 1jeu.pdf (3-mer) +1k1n 2.00 2001 6.82 Kd=153nM // 1k1n.pdf (CCR) +1lrh 1.90 2002 6.82 Kd=0.15uM // 1lrh.pdf (NLA) +1n7t NMR 2003 6.82 IC50=0.15uM // 1n7t.pdf (7-mer) +1nnu 2.50 2003 6.82 Ki=0.15uM // 1nhg.pdf (TCT) +1o37 1.45 2003 6.82 Ki=0.15uM // 1o37.pdf (653) +1o38 1.38 2003 6.82 Ki=0.15uM // 1o38.pdf (653) +1pmv 2.50 2003 6.82 IC50=150nM // 1pmv.pdf (537) +1s9t 1.80 2005 6.82 IC50=0.15uM // 1s9t.pdf (QUS) +1tr7 2.10 2005 6.82 Kd=0.15uM // 1tr7.pdf (DEG) +1uwf 1.69 2005 6.82 Kd=0.15uM // 1uwf.pdf (DEG) +1xh7 2.47 2005 6.82 Kd=150nM // 1xh7.pdf (R96) +2ath 2.28 2006 6.82 IC50=0.152uM // 2ath.pdf (3EA) +2b1i 2.02 2006 6.82 Ki=0.15uM // 2b1g.pdf (93A) +2c94 1.90 2006 6.82 Kd=0.15uM // 2c94.pdf (TSF) +2d41 2.10 2006 6.82 Ki=0.15uM // 2d41.pdf (SNH) +2etk 2.96 2005 6.82 Ki=0.15uM // 2etk.pdf (HFS) +2etr 2.60 2005 6.82 Ki=0.15uM // 2etr.pdf (Y27) +2g97 2.90 2006 6.82 Kd=152nM // 2g97.pdf (DGB) +2jk9 1.79 2008 6.82 Kd=150nM // 2jk9.pdf (15-mer) +2mwy NMR 2016 6.82 Kd=0.15uM // 2mwy.pdf (15-mer) +2oxd 2.30 2007 6.82 Ki=0.15uM // 2oxd.pdf (K32) +2pym 1.90 2008 6.82 Kd=150nM // 2pym.pdf (1UN) +2r9s 2.40 2007 6.82 IC50=0.15uM // 2r9s.pdf (255) +2rfh 1.70 2008 6.82 Ki=0.15uM // 2rfh.pdf (23N) +2v5a 2.31 2009 6.82 IC50=150nM // 2v58.pdf (LZL) +2v8w 2.30 2007 6.82 Kd=0.15uM // 2v8w.pdf (MGO) +2wk2 2.05 2010 6.82 Ki=0.15uM // 2wk2.pdf (3-mer) +2xyd 2.15 2011 6.82 Ki=150nM // 2xy9.pdf (3ES) +2y1d 2.05 2011 6.82 IC50=0.15uM // 2y1d.pdf (34F) +2ydi 1.60 2012 6.82 IC50=0.15uM // 2ydi.pdf (YDI) +2zq0 1.60 2008 6.82 Ki=0.15uM // 2zq0.pdf (ACR) +3cqu 2.20 2008 6.82 IC50=151nM // 3cqu.pdf (CQU) +3dnj 1.15 2008 6.82 Kd=150nM // 3dnj.pdf (10-mer) +3dx2 1.40 2009 6.82 Ki=150nM // 3dx0.pdf (MZB) +3ipe 1.40 2010 6.82 IC50=0.15uM // 3ipb.pdf (JZE) +3kb3 1.95 2009 6.82 IC50=0.15uM // 3kb3.pdf (A8S) +3m3x 1.68 2010 6.82 Kd=0.15uM // 3m3x.pdf (JS7) +3n5e 2.26 2011 6.82 Kd=151nM // 3n5e.pdf (8-mer) +3ncg 2.49 2010 6.82 IC50=150nM // 3mwu.pdf (BK1) +3qbh 2.24 2011 6.82 IC50=150nM // 3pi5.pdf (QBH) +3s75 1.50 2011 6.82 Kd=150nM // 3s71.pdf (EVG) +3s9t 1.30 2012 6.82 Kd=0.15uM // 3m2n.pdf (E49) +3t5i 2.10 2011 6.82 Kd=0.15uM // 3t5g.pdf (9-mer) +3tdz 2.00 2011 6.82 Kd=0.15uM // 3tdu.pdf (13-mer) +3ufl 1.90 2012 6.82 IC50=0.15uM // 3ufl.pdf (508) +3uix 2.20 2012 6.82 IC50=0.151uM // 3uix.pdf (Q17) +3vf8 2.08 2012 6.82 IC50=150nM // 3v5j.pdf (0JE) +3wzp 1.20 2015 6.82 Kd=0.15uM // 3wzn.pdf (ZOF) +4c8r 2.82 2014 6.82 IC50=153nM // 4c8r.pdf (6YT) +4cku 1.85 2014 6.82 IC50=0.15uM // 4cku.pdf (P2F) +4gkc 1.30 2012 6.82 Kd=150nM // 4ede.pdf (RET) +4gy5 2.96 2012 6.82 Kd=0.15uM // 4gy5.pdf (17-mer) +4h4d 1.35 2013 6.82 IC50=0.15uM // 4h4c.pdf (10E) +4lm5 2.25 2014 6.82 IC50=150nM // 4lm5.pdf (Q17) +4n3r 1.90 2013 6.82 IC50=0.15uM // 4n3r.pdf (2GU) +4nue 1.30 2014 6.82 Ki=0.15uM // 4nuc.pdf (NUE) +4oew 2.44 2015 6.82 Kd=152nM // 4oew.pdf (5IO) +4ow0 2.10 2014 6.82 IC50=0.15uM // 4ovz.pdf (S88) +4qy3 1.50 2014 6.82 Ki=0.15uM // 4qy3.pdf (3G1) +4w9s 1.80 2014 6.82 IC50=0.15uM // 4w9s.pdf (3K1) +5aku 1.80 2015 6.82 IC50=150nM // 5aku.pdf (29F) +5dt2 2.30 2016 6.82 IC50=150nM // 5drt.pdf (5EV) +5eud 2.24 2016 6.82 IC50=0.15uM // 5eud.pdf (5S6) +5exw 1.90 2016 6.82 Kd=150nM // 5evz.pdf (7DT) +5he0 2.56 2016 6.82 IC50=0.15uM // 5he0.pdf (453) +5htc 1.50 2016 6.82 Kd=150nM // 5htb.pdf (66M) +5hyq 2.48 2016 6.82 Kd=150nM // 5hyq.pdf (12-mer) +5j75 2.00 2016 6.82 IC50=150nM // 5j74.pdf (6GQ) +5jc1 1.65 2016 6.82 IC50=0.15uM // 5jaz.pdf (6JB) +5kr8 2.12 2016 6.82 IC50=0.15uM // 5kqf.pdf (6WE) +5m34 1.60 2017 6.82 Kd=0.15uM // 5m29.pdf (CBY) +5m6h 2.50 2017 6.82 IC50=150nM // 5m6e.pdf (7J6) +5mwa 1.55 2018 6.82 IC50=0.15uM // 5mwa.pdf (8S9) +5nf5 2.85 2017 6.82 Ki=152nM // 5neb.pdf (8VN) +5qc4 2.00 2017 6.82 IC50=0.15uM // 3kwn.pdf (BC7) +5tjx 1.41 2016 6.82 IC50=153nM // 5tjx.pdf (GBT) +5vcv 1.92 2017 6.82 Kd=150nM // 5v5y.pdf (1N1) +5w8i 1.95 2018 6.82 IC50=0.150uM // 5w8h.pdf (9YD) +5w9g 2.10 2017 6.82 Ki=0.15uM // 5w3i.pdf (KU2) +5wev 1.85 2017 6.82 Ki=0.15uM // 5wal.pdf (9ZS) +5ylv 2.80 2018 6.82 Ki=150nM // 5ylu.pdf (8WX) +6apz 2.25 2018 6.82 IC50=0.15uM // 6apz.pdf (BQ4) +6bgy 1.22 2018 6.82 Kd=0.15uM // 6bgu.pdf (DLJ) +6fzf 1.95 2019 6.82 Kd=0.15uM // 6fzf.pdf (14-mer) +6gvi 2.90 2019 6.82 Ki=150nM // 6gvf.pdf (FDW) +6pya 1.71 2019 6.82 IC50=150nM // 6pya.pdf (P57) +6q4q 1.45 2019 6.82 Kd=150nM // 6q38.pdf (8-mer) +1htf 2.20 1994 6.83 IC50=148nM // 1htf.pdf (G26) +1tze 2.10 1997 6.83 IC50=0.148uM // 1tze.pdf (7-mer) +2gnh 2.05 2006 6.83 IC50=149nM // 2gnh.pdf (H52) +2xnb 1.85 2010 6.83 Ki=149nM // 2xnb.pdf (Y8L) +3deh 2.50 2008 6.83 IC50=149nM // 3deh.pdf (RXA) +3e6v 1.72 2008 6.83 Kd=147nM // 3e6k.pdf (ABH) +3kvx 2.40 2009 6.83 IC50=0.148uM // 3kvx.pdf (FMY) +3zo4 1.65 2013 6.83 IC50=149nM // 3zo1.pdf (QWI) +4bcq 2.40 2013 6.83 Kd=0.147uM // 4bcf.pdf (TJF) +4o91 2.39 2014 6.83 IC50=149nM // 4o91.pdf (NG2) +4u91 2.00 2014 6.83 Kd=149nM // 4u90.pdf (11-mer) +6e7r 2.10 2019 6.83 Kd=147nM // 6e7r.pdf (HYS) +6hb7 1.90 2019 6.83 Ki=149nM // 6hb5.pdf (Y3U) +6hmr 1.78 2019 6.83 IC50=147nM // 6hmp.pdf (GE5) +6qfw 1.20 2019 6.83 Kd=149nM // 6qfu.pdf (JR8) +6qg7 2.10 2019 6.83 IC50=149nM // 6qft.pdf (6HL) +1bhx 2.30 1998 6.84 Ki=0.145uM // 1bhx.pdf (R56) +1me4 1.20 2002 6.84 Ki=146nM // 1me4.pdf (T10) +2hxq 2.00 2007 6.84 IC50=144nM // 2hxl.pdf (373) +2y5g 1.29 2011 6.84 Ki=146nM // 2y5f.pdf (FJD) +3du8 2.20 2009 6.84 IC50=0.146uM // 3du8.pdf (553) +3ewj 1.80 2008 6.84 Ki=143nM // 3ewj.pdf (642) +3lco 3.40 2010 6.84 IC50=143nM // 3lcd.pdf (LC0) +3qio 1.40 2011 6.84 Kd=144nM // 3qin.pdf (QID) +4kn1 2.30 2013 6.84 Kd=144nM // 4kmz.pdf (04J) +4l0s 1.90 2013 6.84 IC50=145nM // 4bs4.pdf (1UZ) +4l32 1.85 2013 6.84 IC50=146nM // 4bs4.pdf (1VF) +4pul 1.65 2014 6.84 Kd=146.1nM // 4puj.pdf (2WU) +5cep 1.99 2015 6.84 Ki=0.145uM // 5ceo.pdf (50E) +5cnj 2.65 2015 6.84 Ki=144nM // 5cni.pdf (52Q) +5ezz 2.10 2016 6.84 IC50=145nM // 5edb.pdf (5T6) +5ku6 1.80 2017 6.84 Kd=143nM // 5jn8.pdf (MZM) +5mae 1.00 2017 6.84 Ki=146nM // 5mae.pdf (7KN) +5mi3 2.80 2017 6.84 Kd=146nM // 5mi3.pdf (GDP) +5uis 2.50 2017 6.84 IC50=146nM // 5uiq.pdf (8C1) +6csr 1.62 2018 6.84 Kd=144nM // 6csp.pdf (BHO) +6ep9 2.01 2018 6.84 IC50=0.145uM // 6bik.pdf (BNB) +6fr0 1.50 2018 6.84 IC50=0.146uM // 5eic.pdf (E3H) +6fyp 2.29 2018 6.84 IC50=143nM // 6fyi.pdf (3NG) +6p3p 1.61 2019 6.84 IC50=0.145uM // 6p3p.pdf (NQJ) +6q9q 2.10 2019 6.84 IC50=145nM // 6q96.pdf (HUE) +6rrm 1.64 2019 6.84 IC50=0.143uM // 6rrm.pdf (9JT) +1bap 1.75 1992 6.85 Kd=0.14uM // 1bap.pdf (ARA/ARB) +1ele 2.00 1995 6.85 Ki=0.14uM // 1ele.pdf (0QN) +1g30 2.00 2001 6.85 Ki=140nM // 1g30.pdf (T87) +1h3b 2.80 2003 6.85 IC50=141nM // 1h3b.pdf (R46) +1lkk 1.00 1996 6.85 Kd=140nM // 1lkk.pdf (4-mer) +1os5 2.20 2004 6.85 Kd=0.14uM // 1os5.pdf (NH1) +1q72 1.70 2003 6.85 Kd=0.14uM // 1q72.pdf (COC) +1qyg 1.81 2003 6.85 Kd=0.14uM // 1qyg.pdf (BCG) +1rv1 2.30 2004 6.85 IC50=0.14uM // 1rv1.pdf (IMZ) +1sqc 2.85 1997 6.85 Ki=0.14uM // 1sqc.pdf (LDA) +1tvo 2.50 2005 6.85 Ki=0.14uM // 1tvo.pdf (FRZ) +1xk9 2.10 2005 6.85 Ki=140nM // 1xk9.pdf (P34) +1xt8 2.00 2005 6.85 Kd=0.14uM // 1xt8.pdf (CYS) +1yw2 2.01 2005 6.85 IC50=141nM // 1yw2.pdf (PGJ) +2axi 1.40 2006 6.85 IC50=0.14uM // 2axi.pdf (10-mer) +2cbr 2.80 1999 6.85 IC50=140nM // 2cbr.pdf (A80) +2fjm 2.10 2006 6.85 IC50=142nM // 2fjm.pdf (073) +2iw6 2.30 2006 6.85 IC50=0.14uM // 2iw6.pdf (QQ2) +2vgp 1.70 2008 6.85 IC50=0.14uM // 2vgp.pdf (AD6) +2vto 2.19 2008 6.85 IC50=140nM // 2vta.pdf (LZ8) +2vtq 1.90 2008 6.85 IC50=140nM // 2vta.pdf (LZA) +2yc3 1.40 2011 6.85 IC50=0.14uM // 2yc3.pdf (MW5) +3emh 1.37 2008 6.85 Kd=140nM // 3emh.pdf (13-mer) +3f5p 2.90 2008 6.85 IC50=0.140uM // 3f5p.pdf (741) +3g42 2.10 2009 6.85 IC50=0.14uM // 3g42.pdf (792) +3h3c 2.00 2009 6.85 IC50=140nM // 3h3c.pdf (P1E) +3iet 2.20 2010 6.85 Kd=0.14uM // 3iet.pdf (9-mer) +3n76 1.90 2011 6.85 Ki=0.14uM // 3n59.pdf (CA2) +3pn4 1.90 2011 6.85 Ki=140nM // 3pn3.pdf (BB2) +3pz3 2.00 2011 6.85 IC50=141nM // 3pz1.pdf (PZ3) +3qo2 2.49 2011 6.85 Kd=0.14uM // 3qo2.pdf (15-mer) +3rul 2.50 2012 6.85 Kd=0.14uM // 3rul.pdf (7-mer) +3s8o 1.85 2011 6.85 Kd=0.14uM // 3ov1.pdf (5-mer) +3voz 2.40 2012 6.85 IC50=0.14uM // 3voz.pdf (04A) +3wcg 2.80 2014 6.85 IC50=0.14uM // 3wc9.pdf (BH3) +4b8p 2.30 2013 6.85 Kd=0.14uM // 2ynr.pdf (12-mer) +4d85 2.65 2012 6.85 IC50=0.14uM // 3veu.pdf (0GU) +4g16 2.30 2013 6.85 IC50=0.14uM // 4g16.pdf (0VM) +4gye 2.27 2013 6.85 IC50=142nM // 4gye.pdf (6-mer) +4hki 2.15 2012 6.85 IC50=0.14uM // 4hki.pdf (FLN) +4k3h 2.45 2013 6.85 Kd=140nM // 4k3h.pdf (1OM) +4nzm 2.00 2014 6.85 IC50=0.14uM // 4nzm.pdf (0EJ) +4ool 2.30 2014 6.85 IC50=0.14uM // 4ool.pdf (2U2) +4qtn 2.80 2014 6.85 Kd=142nM // 4qtn.pdf (NNR) +4tkg 1.95 2014 6.85 IC50=0.140uM // 4pml.pdf (09L) +4w9q 1.08 2014 6.85 IC50=140nM // 4w9o.pdf (3JP) +4x9w 1.80 2015 6.85 IC50=0.14uM // 4x9r.pdf (5-mer) +4ybm 1.46 2015 6.85 IC50=0.14uM // 4yab.pdf (4BJ) +5d7c 1.55 2015 6.85 IC50=0.14uM // 5d6p.pdf (57W) +5div 1.65 2016 6.85 Ki=0.14uM // 5diu.pdf (5BH) +5f1v 2.20 2016 6.85 Ki=140nM // 5f1u.pdf (3VN) +5g1c 1.81 2016 6.85 IC50=0.14uM // 5g1c.pdf (9RB) +5ie1 2.30 2016 6.85 Kd=140nM // 5i3v.pdf (6BS) +5j64 1.38 2017 6.85 Kd=140nM // 5j20.pdf (6G7) +5ovf 2.01 2019 6.85 IC50=140nM // 5ove.pdf (AWT) +5teg 1.30 2016 6.85 Kd=0.14uM // 5teg.pdf (8-mer) +5tz3 1.72 2017 6.85 IC50=0.14uM // 5tz3.pdf (7OM) +5y6f 2.30 2018 6.85 Kd=141nM // 5y6f.pdf (C2E) +6d5e 1.75 2018 6.85 Kd=0.14uM // 6d55.pdf (FVG) +6eox 1.30 2018 6.85 IC50=140nM // 6ekn.pdf (BKW) +6fnj 1.24 2018 6.85 Kd=142nM // 6fnf.pdf (DWT) +6fqo 1.35 2018 6.85 IC50=0.140uM // 5eic.pdf (E2T) +6i0c 2.68 2019 6.85 IC50=140nM // 5nuu.pdf (GZ5) +6iam 1.51 2019 6.85 Ki=140nM // 6iam.pdf (12-mer) +6iiv 3.00 2018 6.85 Ki=140nM // 6iiu.pdf (A90) +6m95 1.80 2019 6.85 IC50=140nM // 6m95.pdf (J8S) +6q7w 2.82 2019 6.85 IC50=0.14uM // 6q7u.pdf (HLQ) +2vd1 2.25 2008 6.86 IC50=0.138uM // 2vcq.pdf (D28) +3aid 2.50 1997 6.86 Ki=137nM // 3aid.pdf (ARQ) +3pyy 1.85 2011 6.86 Kd=137nM // 3pyy.pdf (3YY) +5dx4 2.30 2016 6.86 Kd=0.137uM // 5coi.pdf (E0C) +5f3e 2.16 2016 6.86 IC50=0.138uM // 5f2s.pdf (5UO) +5fh7 1.47 2016 6.86 Kd=137nM // 5fh6.pdf (5XL) +5mzg 1.85 2018 6.86 IC50=138nM // 5mze.pdf (2GE) +5y3o 2.70 2017 6.86 IC50=0.138uM // 5y3n.pdf (8M9) +6ee3 1.82 2018 6.86 Ki=137nM // 6ee3.pdf (J4V) +6hmp 2.04 2019 6.86 IC50=138nM // 6hmp.pdf (GEW) +6n5f 1.93 2019 6.86 IC50=138.8nM // 6n3k.pdf (KJ1) +1cgl 2.40 1995 6.87 Ki=0.135uM // 1cgl.pdf (0ED) +2zcr 1.92 2008 6.87 Ki=135nM // 2zcp.pdf (B69) +3c94 2.70 2008 6.87 Kd=136nM // 3c94.pdf (10-mer) +3mo5 2.14 2010 6.87 Kd=136nM // 3mo0.pdf (E72) +3qin 1.70 2011 6.87 Kd=136nM // 3qin.pdf (P1Y) +3tmk 2.00 1999 6.87 Kd=135nM // 3tmk.pdf (T5A) +4mhz 1.95 2014 6.87 Ki=0.134uM // 4mhz.pdf (PBD) +4re4 2.29 2015 6.87 Ki=135nM // 4re4.pdf (IFM) +4rvr 1.98 2014 6.87 Kd=136nM // 4ir3.pdf (3WQ) +4x1s 1.90 2015 6.87 Kd=0.134uM // 4x1n.pdf (10-mer) +5j0d 1.05 2016 6.87 Kd=134nM // 5j0d.pdf (6F9) +5nih 1.30 2017 6.87 Ki=134nM // 5neb.pdf (8VE) +5vr8 2.00 2017 6.87 Kd=0.135uM // 5vr8.pdf (UDX) +6cis 1.51 2018 6.87 IC50=0.135uM // 6cd4.pdf (X26) +6gl9 1.70 2018 6.87 Kd=135nM // 6gl9.pdf (F3W) +6h51 2.21 2019 6.87 IC50=0.134uM // 6h4o.pdf (FQK) +1i3z 2.15 2003 6.88 Kd=131nM // 1i3z.pdf (14-mer) +1xka 2.30 1999 6.88 Ki=131nM // 1xka.pdf (4PP) +2c6n 3.00 2006 6.88 Ki=131.5nM // 2c6n.pdf (LPR) +3oe5 1.52 2011 6.88 Ki=132nM // 3nw9.pdf (611) +3u3u 2.50 2012 6.88 Kd=133.3nM // 3u3l.pdf (EAH) +4bco 2.05 2013 6.88 Ki=0.131uM // 4bcf.pdf (T6Q) +4j4n 2.75 2013 6.88 IC50=132nM // 4j4n.pdf (D44) +4k43 2.90 2014 6.88 Kd=132nM // 4k41.pdf (1PO) +4n4s 2.20 2014 6.88 Ki=133nM // 4n4s.pdf (2H1) +4ui3 2.00 2016 6.88 IC50=133nM // 4ufu.pdf (06R) +4uvc 3.10 2014 6.88 IC50=0.131uM // 4uv8.pdf (D52) +4wvl 2.41 2014 6.88 Kd=131nM // 4wvl.pdf (3US) +5tci 2.45 2017 6.88 Kd=132nM // 5tcf.pdf (79V) +5w2p 2.00 2018 6.88 IC50=130.9nM // 5w2o.pdf (6U5) +5w2q 1.80 2018 6.88 IC50=130.9nM // 5w2o.pdf (6U5) +5xgl 3.44 2018 6.88 Kd=131.6nM // 5xgl.pdf (17-mer) +5z99 1.49 2018 6.88 Kd=133nM // 5yyb.pdf (SLB) +6el5 1.67 2018 6.88 Kd=133nM // 6ei5.pdf (PU1) +6h4x 2.34 2019 6.88 IC50=0.131uM // 6h4o.pdf (FNQ) +6tyz 1.51 2019 6.88 Kd=131nM // 6tyt.pdf (16-mer) +1b3f 1.80 1998 6.89 Kd=130nM // 1b3f.pdf (3-mer) +1fh8 1.95 2000 6.89 Ki=0.13uM // 1fh8.pdf (2-mer) +1jev 1.30 1997 6.89 Kd=130nM // 1jev.pdf (3-mer) +1qhr 2.20 2000 6.89 IC50=130nM // 1qhr.pdf (157) +1sb1 1.90 2004 6.89 Ki=0.128uM // 1sb1.pdf (165) +1uz1 2.00 2004 6.89 Ki=130nM // 1uz1.pdf (IFL) +1v0p 2.00 2004 6.89 IC50=0.13uM // 1v0p.pdf (PVB) +1vr1 1.90 1999 6.89 Kd=128nM // 1vr1.pdf (10-mer) +1wqv 2.50 2005 6.89 IC50=130nM // 1wqv.pdf (PSM) +2bfq 1.50 2005 6.89 Kd=0.13uM // 2bfq.pdf (AR6) +2dri 1.60 1995 6.89 Kd=0.13uM // 2dri.pdf (RIP) +2e92 2.31 2007 6.89 Ki=0.13uM // 2e8t.pdf (M0N) +2f34 1.74 2006 6.89 Kd=0.13uM // 2f34.pdf (UBA) +2gvz 3.27 2006 6.89 Ki=130nM // 2gvd.pdf (ONA) +2iu0 2.53 2007 6.89 Ki=0.13uM // 2iu0.pdf (203) +2jnp NMR 2007 6.89 Ki=130nM // 2jnp.pdf (NGH) +2r3w 1.92 2008 6.89 Ki=0.128uM // 2r38.pdf (G3G) +2vk2 1.20 2009 6.89 Kd=0.13uM // 2vk2.pdf (GZL) +2wks 2.95 2009 6.89 Ki=130nM // 2wks.pdf (CB6) +2x38 2.20 2010 6.89 IC50=130nM // 2wxf.pdf (IC8) +2xu5 1.60 2011 6.89 IC50=0.13uM // 2xu1.pdf (XU5) +2y57 3.30 2011 6.89 Kd=0.13uM // 2y54.pdf (V37) +2yiu 2.70 2011 6.89 IC50=130nM // 2yiu.pdf (SMA) +2ym7 1.81 2012 6.89 IC50=0.13uM // 2ym3.pdf (YM7) +2yol 3.20 2013 6.89 Ki=0.13uM // 2yol.pdf (EBN) +3f0r 2.54 2008 6.89 Ki=130nM // 3f0r.pdf (TSN) +3fvg 1.50 2010 6.89 Ki=128nM // 2zns.pdf (MS8) +3fxz 1.64 2009 6.89 IC50=130nM // 3fxz.pdf (FLL) +3hu1 2.81 2010 6.89 Kd=0.13uM // 3hu1.pdf (AGS) +3hu3 2.20 2010 6.89 Kd=0.13uM // 3hu1.pdf (AGS) +3jya 2.10 2009 6.89 Ki=0.1301uM // 3jya.pdf (LWG) +3kvw 2.28 2010 6.89 IC50=0.13uM // 3kvw.pdf (IRB) +3l4x 1.90 2010 6.89 Ki=0.13uM // 3l4t.pdf (NR3) +3ljt 1.60 2010 6.89 IC50=129nM // 3ljt.pdf (LA3) +3psl 1.70 2010 6.89 Kd=0.13uM // 3psl.pdf (6-mer) +3py0 1.75 2011 6.89 IC50=130nM // 3pxf.pdf (SU9) +3py1 2.05 2011 6.89 IC50=130nM // 3pxf.pdf (SU9) +3qip 2.09 2011 6.89 Kd=129nM // 3qin.pdf (P4Y) +3r4n 2.00 2011 6.89 Ki=0.13uM // 3r4m.pdf (FU5) +3rak 1.75 2012 6.89 IC50=0.13uM // 3qqk.pdf (03Z) +3tib 2.20 2011 6.89 IC50=129nM // 3ti3.pdf (LVO) +3vsw 3.00 2012 6.89 IC50=130nM // 3vsw.pdf (R31) +3zrk 2.37 2011 6.89 IC50=0.13uM // 3zrk.pdf (ZRK) +3zrm 2.49 2011 6.89 IC50=0.13uM // 3zrk.pdf (ZRM) +4al4 1.78 2012 6.89 Kd=0.13uM // 4aj1.pdf (W7E) +4awk 1.90 2012 6.89 IC50=0.13uM // 4avg.pdf (CI1) +4bo4 2.70 2013 6.89 IC50=0.13uM // 4bnt.pdf (36G) +4dvf 1.80 2013 6.89 IC50=128nM // 4dv9.pdf (7-mer) +4g4p 1.50 2013 6.89 Kd=0.13uM // 4g4p.pdf (GLN) +4hn2 1.90 2012 6.89 IC50=129nM // 4hn2.pdf (0EJ) +4ks5 2.70 2013 6.89 Ki=130nM // 4ks1.pdf (1SO) +4o76 1.70 2014 6.89 IC50=0.13uM // 4o70.pdf (1M3) +4op1 2.39 2014 6.89 IC50=0.129uM // 4op1.pdf (2UW) +4x8v 2.50 2015 6.89 Ki=130nM // 4x8s.pdf (3Z9) +4yik 1.48 2015 6.89 Ki=0.128uM // 4yik.pdf (2O2) +4yw7 1.82 2015 6.89 Kd=130nM // 4yw6.pdf (4J0) +4zuq 1.22 2015 6.89 IC50=0.13uM // 4zum.pdf (6XA) +5ee8 1.54 2016 6.89 IC50=0.13uM // 5ee8.pdf (ZXM) +5ewj 2.77 2016 6.89 IC50=130nM // 5ewj.pdf (QEL) +5f67 1.76 2016 6.89 Kd~0.13uM // 5f67.pdf (19-mer) +5h4j 1.80 2017 6.89 Ki=0.13uM // 5h4j.pdf (FKM) +5he2 2.79 2016 6.89 IC50=0.13uM // 5he0.pdf (F0S) +5hfu 2.92 2016 6.89 IC50=0.13uM // 5hex.pdf (603) +5j5r 1.60 2016 6.89 Ki=130nM // 5j5r.pdf (6G1) +5jic 1.40 2016 6.89 IC50=0.13uM // 4m7x.pdf (N7E) +5kj0 1.51 2017 6.89 IC50=130nM // 5kj0.pdf (6TB) +5l2m 1.70 2017 6.89 IC50=0.13uM // 5l13.pdf (6ZY) +5tyi 2.15 2017 6.89 Kd=0.13uM // 5tyi.pdf (9-mer) +5x9p 1.86 2017 6.89 IC50=0.13uM // 5x9o.pdf (80L) +5yg2 2.20 2018 6.89 IC50=130nM // 5yfz.pdf (N05) +6e7t 2.31 2019 6.89 Kd=129nM // 6e7t.pdf (HYY) +6glb 2.00 2018 6.89 Kd=129nM // 6gl9.pdf (F48) +6h4o 2.25 2019 6.89 IC50=0.128uM // 6h4o.pdf (FQH) +6hcw 1.46 2019 6.89 IC50=0.13uM // 6agt.pdf (FYB) +6q6m 2.35 2019 6.89 IC50=128nM // 6q6m.pdf (HJW) +1k1l 2.50 2001 6.90 Kd=125nM // 1k1l.pdf (FD3) +2hwo 2.50 2007 6.90 IC50=0.126uM // 2hwo.pdf (RBS) +2p3g 3.80 2007 6.90 IC50=0.126uM // 2p3g.pdf (F10) +2w6n 1.87 2009 6.90 IC50=0.125uM // 2w6m.pdf (OA2) +3a2c 2.90 2010 6.90 Ki=0.126uM // 3a2c.pdf (PDY) +3cow 1.80 2008 6.90 Kd=0.125uM // 3cow.pdf (52H) +3dy6 2.90 2008 6.90 IC50=126nM // 3dy6.pdf (DY6) +3gbb 2.10 2009 6.90 Ki=126nM // 3gba.pdf (MS8) +3qo3 2.15 2012 6.90 Kd~125nM // 3qo3.pdf (ATP) +3uyr 1.70 2012 6.90 Kd=127nM // 3uo1.pdf (8-mer) +4fz6 1.85 2013 6.90 IC50=127nM // 4fyn.pdf (0VG) +4j4o 1.73 2013 6.90 IC50=125nM // 4j4n.pdf (D44) +4rh5 1.60 2015 6.90 Kd=127.3nM // 4rh5.pdf (9-mer) +4vgc 2.10 1997 6.90 Ki=0.127uM // 4vgc.pdf (SRD) +4zzx 1.65 2015 6.90 Kd=0.125uM // 4zzx.pdf (FSU) +5f3g 2.50 2016 6.90 IC50=0.126uM // 5f2s.pdf (5UL) +5w6i 3.10 2017 6.90 Kd=125nM // 5w5s.pdf (12-mer) +6q73 2.21 2018 6.90 IC50=0.126uM // 6q6y.pdf (HKK) +2hha 2.35 2006 6.91 IC50=0.122uM // 2hha.pdf (3TP) +2ito 3.25 2007 6.91 Kd=123.6nM // 2itn.pdf (IRE) +3evc 1.60 2009 6.91 Kd=124nM // 3eva.pdf (GTP) +3evd 1.50 2009 6.91 Kd=124nM // 3eva.pdf (GTP) +3kbz 2.45 2010 6.91 IC50=124nM // 3kbz.pdf (2T4) +3wde 1.44 2013 6.91 Kd=124nM // 3wdc.pdf (7-mer) +4bcm 2.45 2013 6.91 Ki=0.123uM // 4bcf.pdf (T7Z) +4jx7 2.40 2013 6.91 IC50=123nM // 4jx7.pdf (1N6) +5can 2.80 2015 6.91 Ki=124nM // 5c8k.pdf (4ZB) +5cqt 1.60 2016 6.91 Kd=0.124uM // 5coi.pdf (EB3) +5nra 1.27 2018 6.91 IC50=123nM // 5nr8.pdf (95K) +5tq6 2.06 2017 6.91 IC50=123.6nM // 5tq3.pdf (7GV) +6by8 1.90 2018 6.91 IC50=123nM // 6bxy.pdf (FNV) +6g3c 1.60 2019 6.91 IC50=123nM // 5wij.pdf (EKT) +6hu0 1.75 2018 6.91 IC50=122nM // 6hqy.pdf (T86) +6u8l 1.57 2019 6.91 Kd=0.122uM // 6u5m.pdf (Q1P) +1a37 3.60 1999 6.92 Kd=120nM // 1a37.pdf (15-mer) +1a9m 2.30 1998 6.92 Ki=119nM // 1a9m.pdf (U0E) +1b39 2.10 1998 6.92 Kd=0.120uM // 1b39.pdf (ATP) +1d4w 1.80 1999 6.92 Kd=120nM // 1d4t.pdf (11-mer) +1jbd NMR 2001 6.92 IC50=0.12uM // 1hoy.pdf (14-mer) +1k6v 2.00 2002 6.92 Kd=120nM // 1k6v.pdf (XN2) +1m9n 1.93 2003 6.92 Ki=0.12uM // 1m9n.pdf (XMP) +1o2j 1.65 2003 6.92 Ki=0.12uM // 1o2j.pdf (656) +1o2k 1.63 2003 6.92 Ki=0.12uM // 1o2k.pdf (656) +1o4a 1.50 2004 6.92 IC50=120nM // 1o4a.pdf (197) +1ph0 2.20 2003 6.92 Ki=120nM // 1ph0.pdf (418) +1pkx 1.90 2004 6.92 Ki=0.12uM // 1pkx.pdf (XMP) +1swr 1.90 1999 6.92 Kd=0.12uM // 1swr.pdf (BTN) +1vj5 2.35 2004 6.92 IC50=0.12uM // 1vj5.pdf (CIU) +2a3x 3.00 2005 6.92 IC50=0.12uM // 2a3x.pdf (CPK) +2d3u 2.00 2006 6.92 Ki=0.12uM // 2d3u.pdf (CCT) +2foy 1.55 2006 6.92 Kd=120nM // 2foy.pdf (B30) +2g78 1.70 2007 6.92 Kd=120nM // 2g78.pdf (REA) +2g79 1.69 2007 6.92 Kd=120nM // 2g78.pdf (RET) +2o9j 2.65 2007 6.92 Ki=120nM // 2o9j.pdf (CZA) +2oa0 3.40 2007 6.92 Ki=120nM // 2o9j.pdf (CZA) +2uy0 1.76 2008 6.92 Ki=120nM // 2uxz.pdf (HV1) +2uzb 2.70 2007 6.92 IC50=0.12uM // 2uzb.pdf (C75) +2xcn 3.02 2010 6.92 IC50=0.12uM // 2xcf.pdf (C8D) +3bl0 1.90 2008 6.92 Ki=121nM // 3bl0.pdf (BL0) +3bu8 2.15 2008 6.92 Kd=0.12uM // 3bu8.pdf (19-mer) +3ccn 1.90 2008 6.92 IC50=120nM // 3ccn.pdf (LKG) +3cwe 1.60 2008 6.92 IC50=0.12uM // 3cwe.pdf (825) +3e7o 2.14 2008 6.92 IC50=120nM // 3e7o.pdf (35F) +3ej1 3.22 2008 6.92 IC50=0.12uM // 3eid.pdf (5BP) +3ipx 2.00 2010 6.92 IC50=120nM // 3ipx.pdf (B86) +3jpv 2.35 2009 6.92 IC50=0.12uM // 3jpv.pdf (1DR) +3kl8 3.37 2010 6.92 IC50=0.12uM // 3kl8.pdf (18-mer) +3lir 1.90 2010 6.92 Ki=119nM // 3lik.pdf (EEC) +3lok 2.48 2010 6.92 IC50=120nM // 3lok.pdf (DJK) +3lp1 2.23 2010 6.92 IC50=0.12uM // 3lp0.pdf (LP8) +3lpj 1.79 2010 6.92 IC50=120nM // 3lnk.pdf (Z75) +3r04 1.70 2011 6.92 IC50=0.12uM // 3r00.pdf (UNQ) +3r0i 2.10 2011 6.92 IC50=0.12uM // 3r0i.pdf (C0K) +3r1v 2.19 2011 6.92 Kd=0.12uM // 3r1o.pdf (AZB) +3rz9 2.29 2011 6.92 Kd=120nM // 3rz9.pdf (13-mer) +3u6w 2.21 2012 6.92 Kd=120nM // 3u6w.pdf (KIV) +3uex 2.10 2011 6.92 Kd=0.12uM // 3ueu.pdf (STE) +3wdz 2.60 2013 6.92 Kd=0.12uM // 3wdz.pdf (14-mer) +3wfg 1.40 2013 6.92 IC50=120nM // 3wfg.pdf (WFG) +3wto 2.25 2015 6.92 Kd=0.119uM // 3wth.pdf (N2Y) +4bfy 2.30 2013 6.92 IC50=0.12uM // 4bfs.pdf (ZVY) +4bo8 2.70 2013 6.92 IC50=0.12uM // 4bnt.pdf (34X) +4gsy 1.71 2012 6.92 IC50=120nM // 4gsy.pdf (0Y5) +4i47 2.65 2012 6.92 Kd=0.12uM // 4emf.pdf (MY6) +4imz 1.70 2013 6.92 Ki=0.12uM // 4imq.pdf (4-mer) +4jg7 3.00 2013 6.92 IC50=0.12uM // 4jg6.pdf (1LC) +4k10 2.30 2014 6.92 Kd=119.5nM // 4jzb.pdf (NI9) +4na4 2.50 2014 6.92 IC50=120nM // 4n9y.pdf (A1R) +4pgd 2.70 2015 6.92 Kd=119nM // 4pg9.pdf (9-mer) +4po0 2.73 2014 6.92 Kd=0.12uM // 4or0.pdf (NPS) +4pz5 1.96 2014 6.92 Kd=121nM // 4pz5.pdf (16-mer) +4qtl 1.80 2015 6.92 Kd=120nM // 4qiy.pdf (WWO) +4tn2 2.70 2014 6.92 IC50=0.12uM // 4tlr.pdf (33J) +4u0e 2.04 2014 6.92 Kd=0.12uM // 4u0a.pdf (1B0) +4wm9 2.40 2014 6.92 Kd=0.12uM // 4wm9.pdf (NXL) +4wwp 2.40 2014 6.92 IC50=0.12uM // 4wwn.pdf (3VE) +4yll 1.40 2015 6.92 IC50=0.12uM // 4ylj.pdf (4E3) +5ci7 1.74 2015 6.92 IC50=120nM // 5ci7.pdf (51W) +5d45 1.65 2016 6.92 Ki=0.12uM // 5d45.pdf (57P) +5f2f 1.67 2016 6.92 IC50=0.12uM // 5f2f.pdf (5U7) +5gn6 2.50 2017 6.92 IC50=120nM // 5gn5.pdf (6Y0) +5i58 2.52 2016 6.92 IC50=119nM // 5i56.pdf (67R) +5jbi 1.70 2016 6.92 IC50=0.12uM // 5jaz.pdf (6J8) +5kkr 3.51 2016 6.92 IC50=120nM // 5kkr.pdf (6U7) +5km5 2.10 2017 6.92 Kd=0.121uM // 5kly.pdf (TR5) +5lz9 2.06 2016 6.92 IC50=0.12uM // 5lyy.pdf (7BR) +5m3b 1.50 2017 6.92 Kd=0.12uM // 5m29.pdf (CBY) +5q1e 1.85 2017 6.92 IC50=0.12uM // 5q0i.pdf (9NG) +5ymx 1.35 2018 6.92 Kd=0.12uM // 5ymx.pdf (GDP) +6bsk 2.57 2018 6.92 IC50=0.12uM // 6bsk.pdf (MVG) +6c9v 1.70 2019 6.92 Ki=120.2nM // 6c67.pdf (ERS) +6d4t 1.54 2019 6.92 IC50=0.12uM // 6d4q.pdf (FWS) +6d5h 1.80 2018 6.92 Kd=0.12uM // 6d55.pdf (FV7) +6drg NMR 2018 6.92 Kd~120nM // 6drg.pdf (2VN) +6e7u 2.27 2019 6.92 Kd=121nM // 6e7u.pdf (HX7) +6oip 1.80 2019 6.92 IC50=0.12uM // 6oin.pdf (MLS) +6qmt 1.80 2019 6.92 IC50=0.120uM // 6qmr.pdf (J7B) +6qr0 1.59 2019 6.92 Kd=0.12uM // 6qr0.pdf (JFB) +6r8q 1.50 2019 6.92 IC50=0.12uM // 6r8p.pdf (JV5) +6uhv 2.53 2019 6.92 IC50=120nM // 6ufn.pdf (XS6) +1oeb 1.76 2003 6.93 Kd=0.118uM // 1oeb.pdf (13-mer) +2weo 1.40 2009 6.93 Kd=118nM // 2weg.pdf (FBW) +3bh9 1.70 2008 6.93 IC50=116.9nM // 3bgm.pdf (10-mer) +3svj 1.55 2011 6.93 Ki=117nM // 3str.pdf (4LI) +4e93 1.84 2012 6.93 IC50=118nM // 4e93.pdf (GUI) +4y67 1.60 2015 6.93 IC50=0.117uM // 4y67.pdf (RC5) +2z7h 2.08 2008 6.94 Ki=115nM // 2p1c.pdf (GG3) +3rwi 2.01 2012 6.94 IC50=116nM // 3rwc.pdf (10-mer) +3svv 2.20 2011 6.94 IC50=114nM // 3svv.pdf (VSP) +4f9w 2.00 2013 6.94 Ki=114nM // 4f9w.pdf (LM4) +4l34 1.80 2013 6.94 IC50=114nM // 4bs4.pdf (1VG) +4nru 2.30 2014 6.94 IC50=115nM // 4nrt.pdf (2NG) +4og7 2.08 2014 6.94 IC50=114nM // 4og3.pdf (2SE) +4pkb 2.09 2014 6.94 IC50=0.116uM // 4pkb.pdf (MAY) +4rn4 1.53 2015 6.94 Ki=114nM // 4rn4.pdf (3T7) +4w4v 2.01 2015 6.94 IC50=115nM // 4w4v.pdf (3H8) +4wk2 2.50 2014 6.94 Kd=115nM // 4wjk.pdf (6-mer) +4xir 1.70 2015 6.94 Ki=115nM // 4xip.pdf (40X) +5knj 2.88 2016 6.94 Kd=116nM // 5knj.pdf (6UX) +5yjy 3.40 2018 6.94 IC50=115nM // 5yjy.pdf (8WF) +6hsz 2.37 2018 6.94 IC50=116nM // 6hqy.pdf (GOW) +1kmv 1.05 2002 6.95 IC50=112nM // 1kmv.pdf (LII) +1tcx 2.30 1996 6.95 Ki=112nM // 1tcx.pdf (IM1) +2hiz 2.50 2007 6.95 IC50=112nM // 2hiz.pdf (LIJ) +2igy 2.60 2006 6.95 IC50=113nM // 2igx.pdf (A2T) +3dct 2.50 2008 6.95 IC50=0.112uM // 3dct.pdf (064) +3ho2 2.00 2010 6.95 IC50=113nM // 3hnz.pdf (N32) +3luo 2.55 2010 6.95 Kd=113nM // 3luo.pdf (6-mer) +4i9r 2.60 2013 6.95 Kd=112nM // 4i9r.pdf (RET) +4k9y 2.00 2013 6.95 Kd=0.111uM // 4k8a.pdf (K9Y) +4odl 2.92 2015 6.95 Kd=0.113uM // 4odk.pdf (16-mer) +4q4s 1.25 2014 6.95 Kd=111.6nM // 4q4o.pdf (S98) +4qir 1.70 2014 6.95 Ki=112nM // 4qhp.pdf (379) +4qw4 2.80 2015 6.95 IC50=0.113uM // 4qux.pdf (3BV) +4wyo 2.89 2015 6.95 IC50=111nM // 4wyo.pdf (3W2) +5am4 1.87 2015 6.95 IC50=0.113uM // 5ai0.pdf (MVJ) +5h0g 1.80 2017 6.95 IC50=111nM // 5h09.pdf (OOU) +5i59 2.25 2016 6.95 IC50=112nM // 5i56.pdf (67Q) +6b1c 2.16 2018 6.95 Kd=0.111uM // 6b1c.pdf (C9J) +1atr 2.34 1993 6.96 Kd=110nM // 1atr.pdf (ADP) +1bm2 2.10 1998 6.96 IC50=0.11uM // 1bm2.pdf (7-mer) +1c5c 1.61 2000 6.96 Kd=110nM // 1c5c.pdf (TK4) +1d3v 1.70 1999 6.96 Kd=0.11uM // 1d3v.pdf (ABH) +1ent 1.90 1994 6.96 Ki=110nM // 1ent.pdf (0EM) +1gj8 1.64 2002 6.96 Ki=0.11uM // 1gj8.pdf (133) +1gux 1.85 1998 6.96 Kd=110nM // 1gux.pdf (9-mer) +1gvw 1.00 2002 6.96 Ki=110nM // 1gvw.pdf (0EM) +1juj 3.00 2001 6.96 Ki=109nM // 1juj.pdf (LYA) +1mto 3.20 2002 6.96 Ki=0.11uM // 1mto.pdf (F6P) +1n3w 2.60 2003 6.96 Kd=110nM // 1n3w.pdf (MAL) +1oyq 1.90 2003 6.96 Ki=110nM // 1oyq.pdf (T87) +1r58 1.90 2004 6.96 IC50=0.11uM // 1r58.pdf (AO5) +1u0h 2.90 2004 6.96 Ki=110nM // 1u0h.pdf (ONM) +1x8j 2.35 2005 6.96 Ki=0.11uM // 1x8j.pdf (AOI) +2anl 3.30 2006 6.96 Ki=110nM // 2anl.pdf (JE2) +2cng 1.90 2006 6.96 IC50=110nM // 2cng.pdf (IZE) +2e93 2.12 2007 6.96 Ki=0.11uM // 2e8t.pdf (B29) +2ieh 2.70 2007 6.96 IC50=110nM // 2ieh.pdf (MOY) +2ojf 2.10 2007 6.96 IC50=110nM // 2oh0.pdf (4PY) +2xwd 2.66 2011 6.96 Ki=0.11uM // 2xwd.pdf (LGS) +3bjc 2.00 2008 6.96 IC50=0.11uM // 3bjc.pdf (WAN) +3cth 2.30 2008 6.96 IC50=0.11uM // 3cth.pdf (319) +3exe 1.98 2008 6.96 Kd=0.11uM // 3exe.pdf (TPP) +3jzq 1.80 2009 6.96 IC50=110nM // 3jzo.pdf (12-mer) +3lp0 2.79 2010 6.96 IC50=0.11uM // 3lp0.pdf (LP7) +3lq5 3.00 2011 6.96 IC50=0.11uM // 3lq5.pdf (SLQ) +3p78 2.30 2011 6.96 IC50=0.11uM // 3p5k.pdf (P78) +3pn1 2.00 2011 6.96 Ki=110nM // 3pn1.pdf (IVH) +3qtf 1.57 2011 6.96 IC50=0.11uM // 3qtf.pdf (05S) +3r5j 1.77 2011 6.96 IC50=110nM // 3r5j.pdf (6-mer) +3tv4 3.40 2011 6.96 IC50=110nM // 3tv4.pdf (TV4) +4cg8 1.75 2014 6.96 Kd=0.11uM // 4cg8.pdf (G8S) +4dai 2.50 2012 6.96 Kd=110nM // 4d8a.pdf (0J5) +4i54 2.50 2013 6.96 Kd=0.11uM // 4i53.pdf (1C1) +4jyb 2.10 2013 6.96 Kd=0.11uM // 4jyb.pdf (GNP) +4loh 2.25 2013 6.96 Kd=0.11uM // 4loh.pdf (1SY) +4pzw 1.80 2014 6.96 IC50=0.11uM // 4pzw.pdf (2X4) +4rpn 2.27 2014 6.96 Kd=110nM // 4rpn.pdf (PCI) +5cst 1.78 2015 6.96 Kd=110nM // 5cst.pdf (CDP) +5fat 2.09 2016 6.96 Kd=0.11uM // 5fa7.pdf (602) +5gso 2.60 2017 6.96 IC50=0.11uM // 5gso.pdf (5GI) +5i8b 1.52 2016 6.96 IC50=0.11uM // 5i83.pdf (69F) +5icx 2.60 2016 6.96 Kd=110nM // 5icx.pdf (16-mer) +5j5t 2.85 2016 6.96 IC50=110nM // 5j5t.pdf (6G2) +5j71 1.65 2017 6.96 Kd=110nM // 5j6a.pdf (P35) +5l13 2.40 2017 6.96 IC50=0.11uM // 5l13.pdf (6ZE) +5lh4 1.37 2018 6.96 IC50=0.11uM // 5lh4.pdf (6W4) +5m63 2.74 2017 6.96 Kd=0.11uM // 5m63.pdf (7-mer) +5mhq 1.30 2017 6.96 IC50=0.11uM // 5mhq.pdf (8QT) +5ncq 3.00 2018 6.96 IC50=0.11uM // 5ncq.pdf (8T8) +5qcm 2.20 2017 6.96 Ki=110nM // 5qck.pdf (BVJ) +5t31 2.85 2018 6.96 IC50=0.110uM // 5kpk.pdf (75F) +5v35 2.50 2017 6.96 Kd=110nM // 5u9i.pdf (FAR) +5vtb 2.40 2017 6.96 Ki=110nM // 5vtb.pdf (15-mer) +5wdj 2.40 2018 6.96 IC50=0.11uM // 5wdj.pdf (AEY) +5yfz 2.16 2018 6.96 IC50=110nM // 5yfz.pdf (8UO) +5yqx 1.82 2018 6.96 Kd=110nM // 5yqx.pdf (E0K) +6apv 1.99 2018 6.96 Ki=0.11uM // 6aps.pdf (3L4) +6bl1 2.02 2018 6.96 IC50=110nM // 6bkx.pdf (DWG) +6bnl 2.60 2018 6.96 Kd=110nM // 6bnk.pdf (QWV) +6ft9 1.87 2018 6.96 IC50=0.11uM // 6ft7.pdf (E6W) +6pi5 1.67 2019 6.96 Kd=0.11uM // 6pi5.pdf (GUN) +6pii 1.87 2019 6.96 Kd=0.11uM // 6pi5.pdf (GUN) +2k0g NMR 2009 6.97 Kd=107nM // 2k0g.pdf (CMP) +3hy7 1.69 2009 6.97 IC50=106nM // 3hy7.pdf (097) +3r7q 2.50 2011 6.97 IC50=0.108uM // 3r7q.pdf (FAV) +3t84 2.00 2011 6.97 Ki=106nM // 3t82.pdf (SG6) +4li6 2.05 2013 6.97 IC50=0.106uM // 4li6.pdf (1XO) +4nj9 1.95 2014 6.97 Kd=108nM // 4nj9.pdf (2M9) +4xar 2.26 2015 6.97 Ki=107nM // 4xaq.pdf (40F) +5ul5 2.20 2017 6.97 IC50=106nM // 5ul5.pdf (8D7) +5umy 1.78 2018 6.97 Kd=108nM // 5umw.pdf (TNN) +5usz 2.10 2017 6.97 Kd=106nM // 5usy.pdf (SKE) +5zag 1.95 2018 6.97 Ki=108nM // 5za7.pdf (94I) +6c5t 2.75 2018 6.97 IC50=108nM // 6c5q.pdf (EKP) +6h4w 2.81 2019 6.97 IC50=0.107uM // 6h4o.pdf (FQQ) +6u26 1.53 2019 6.97 Ki=107nM // 6u26.pdf (063) +1biw 2.50 1999 6.98 IC50=104nM // 1biw.pdf (S80) +1my4 1.90 2003 6.98 Ki=105nM // 1my4.pdf (IWD) +2fme 2.10 2006 6.98 IC50=104nM // 2fme.pdf (3QC) +2w54 3.30 2008 6.98 Ki=103.6nM // 2w3r.pdf (HHR) +3hv8 1.45 2009 6.98 Kd=104.2nM // 3hv8.pdf (C2E) +3t83 1.80 2011 6.98 Ki=105nM // 3t82.pdf (MG5&SG5) +4att 1.25 2013 6.98 Kd=104.6nM // 4att.pdf (HNV) +4av0 2.10 2012 6.98 Kd=104.6nM // 4auy.pdf (HNV) +4ckr 2.20 2014 6.98 IC50=105nM // 4ckr.pdf (DI1) +4oc4 1.66 2014 6.98 Ki=105nM // 4oc0.pdf (2QN) +5ajw 2.50 2015 6.98 IC50=0.104uM // 5ajv.pdf (S6L) +5gn5 2.85 2017 6.98 IC50=104nM // 5gn5.pdf (6XZ) +5j3v 3.05 2016 6.98 Kd=104.5nM // 5j3v.pdf (17-mer) +5vgi 2.07 2017 6.98 IC50=104nM // 5vgi.pdf (9DJ) +5vs6 2.27 2017 6.98 Kd=104nM // 5vs6.pdf (9QD) +6eif 2.22 2018 6.98 Ki=104nM // 6eif.pdf (B5T) +6j3p 1.60 2019 6.98 Kd=105nM // 6j3o.pdf (B8O) +6oyh 2.95 2019 6.98 IC50=104nM // 6oyh.pdf (NK4) +2iw8 2.30 2006 6.99 IC50=103nM // 2iw8.pdf (4SP) +2y6s 2.80 2012 6.99 Kd=103nM // 2y6s.pdf (17-mer) +3l6f 2.10 2010 6.99 IC50=102nM // 3l6f.pdf (15-mer) +3slz 1.40 2011 6.99 Ki=102nM // 3slz.pdf (3TL) +3t2v 2.51 2011 6.99 Kd=0.103uM // 3t2v.pdf (KKJ) +4aza 2.16 2012 6.99 Kd=103.0nM // 4aza.pdf (14-mer) +4bcs 1.80 2013 6.99 Kd=103nM // 4bcs.pdf (BTN) +4es0 1.82 2012 6.99 Kd=103nM // 4erq.pdf (14-mer) +4fai 1.65 2012 6.99 Ki=101.3nM // 4f9u.pdf (PBD) +4fbe 1.88 2012 6.99 Ki=101.3nM // 4f9u.pdf (PBD) +4w4x 2.65 2015 6.99 IC50=102.8nM // 4w4v.pdf (3HN) +5xpn 1.96 2018 6.99 IC50=102nM // 5xpl.pdf (8BO) +6b3e 3.06 2017 6.99 IC50=0.103uM // 6b3e.pdf (CJM) +6bnk 3.20 2018 6.99 Kd=102nM // 6bnk.pdf (AGH) +6h4p 2.19 2019 6.99 IC50=0.102uM // 6h4o.pdf (FQ5) +6nji 2.45 2019 6.99 IC50=102nM // 6njh.pdf (KR4) +1ch8 2.50 1999 7.00 Ki=0.1uM // 1ch8.pdf (GPX) +1fki 2.20 1994 7.00 Ki=100nM // 1fki.pdf (SB1) +1fpc 2.30 1995 7.00 Ki=0.1uM // 1fpc.pdf (0ZI) +1gj6 1.50 2002 7.00 Ki=0.10uM // 1gj6.pdf (132) +1iep 2.10 2001 7.00 IC50=100nM // 1iep.pdf (STI) +1is0 1.90 2002 7.00 Kd=0.1uM // 1is0.pdf (4-mer) +1kc5 2.50 2002 7.00 Kd~0.1uM // 1kc5.pdf (15-mer) +1kcs 2.50 2002 7.00 Kd~0.1uM // 1kc5.pdf (15-mer) +1lf3 2.70 2002 7.00 Ki=100nM // 1lf3.pdf (EH5) +1m74 3.00 2002 7.00 Kd=100nM // 1m74.pdf (ADP) +1oth 1.85 1999 7.00 Ki=0.1uM // 1oth.pdf (PAO) +1pqc 2.80 2003 7.00 IC50=0.1uM // 1pqc.pdf (444) +1tyr 1.80 1995 7.00 Kd=0.1uM // 1tyr.pdf (REA) +1unh 2.35 2004 7.00 IC50=0.10uM // 1unh.pdf (IXM) +1vru 2.40 1996 7.00 IC50=0.1uM // 1vru.pdf (AAP) +1vyj 2.80 2005 7.00 Kd=100nM // 1vyj.pdf (16-mer) +1yvf 2.50 2005 7.00 IC50=0.10uM // 1yvf.pdf (PH7) +1zoh 1.81 2005 7.00 Ki=100nM // 1zoh.pdf (K44) +2a2g 2.90 1999 7.00 Kd=0.1uM // 2a2g.pdf (LEO) +2buc 2.50 2006 7.00 IC50<100nM // 2buc.pdf (008) +2gm1 2.30 2006 7.00 IC50=0.10uM // 2gm1.pdf (2AZ) +2gvd 2.90 2006 7.00 Ki=100nM // 2gvd.pdf (128) +2gyi 1.60 1995 7.00 Ki<=100nM // 2gyi.pdf (HYA) +2j7g 1.91 2006 7.00 Kd=100nM // 2j7g.pdf (GI4) +2p0d 1.81 2007 7.00 Kd=0.1uM // 2p0d.pdf (I3P) +2qc6 1.85 2008 7.00 IC50=0.1uM // 2qc6.pdf (G12) +2r3k 1.70 2008 7.00 IC50=100nM // 2r3f.pdf (SCQ) +2r3l 1.65 2008 7.00 IC50=100nM // 2r3f.pdf (SCW) +2rjp 2.80 2007 7.00 IC50=0.1uM // 2rjp.pdf (886) +2veu 2.40 2007 7.00 IC50=100nM // 2veu.pdf (IZ1) +2wzf 2.10 2009 7.00 Kd=100nM // 2wzf.pdf (UDP-BGC) +2z7i 2.10 2008 7.00 IC50=0.10uM // 2z4v.pdf (742) +2zu5 1.65 2009 7.00 Ki=99nM // 2zu3.pdf (ZU5) +3bbb 1.30 2008 7.00 Kd=100nM // 3bbb.pdf (2-mer) +3db8 3.15 2008 7.00 IC50=99nM // 3db8.pdf (1FR) +3di6 2.65 2008 7.00 IC50=0.1uM // 3di6.pdf (PDZ) +3drf 1.30 2009 7.00 Kd=0.1uM // 3drf.pdf (8-mer) +3drg 2.50 2009 7.00 Kd=0.1uM // 3drf.pdf (9-mer) +3dux 1.60 2009 7.00 Ki=100nM // 2zc9.pdf (64U) +3fsm 1.60 2010 7.00 Kd=0.1uM // 3fsm.pdf (2NC) +3g15 1.70 2009 7.00 Kd=0.10uM // 3feg.pdf (HC6) +3g2t 2.00 2009 7.00 Kd=0.1uM // 3g2t.pdf (13-mer) +3hd3 1.75 2009 7.00 IC50=0.1uM // 3hd3.pdf (25B) +3hzy 2.10 2010 7.00 Kd=0.1uM // 3hzk.pdf (KDA&KDO) +3kdm 1.50 2010 7.00 Kd=0.1uM // 3kdm.pdf (TES) +3kx1 1.51 2010 7.00 IC50=100nM // 3kw9.pdf (KX1) +3l38 2.10 2010 7.00 IC50=0.1uM // 3l38.pdf (879) +3l4y 1.80 2010 7.00 Ki=0.10uM // 3l4t.pdf (NR4) +3l8s 2.35 2010 7.00 Kd=99.0nM // 3hub.pdf (BFF) +3m2u 1.40 2010 7.00 Ki=0.1uM // 3m1v.pdf (TXZ) +3mb6 1.75 2010 7.00 IC50=100nM // 3ma3.pdf (01I) +3mhm 1.50 2010 7.00 Kd=0.1uM // 3mhm.pdf (J75) +3pix 1.85 2011 7.00 IC50=0.1uM // 3pix.pdf (027) +3poa 2.01 2011 7.00 Kd=0.1uM // 3poa.pdf (12-mer) +3qaq 2.90 2011 7.00 IC50=0.10uM // 3qaq.pdf (QAQ) +3qj9 2.30 2011 7.00 IC50=0.10uM // 3qj9.pdf (QJ9) +3ral 1.75 2012 7.00 IC50=0.1uM // 3qqk.pdf (04Z) +3rse 2.65 2011 7.00 Kd=0.1uM // 3rse.pdf (3-mer) +3t82 2.00 2011 7.00 Ki=101nM // 3t82.pdf (SG4) +3u9n 1.85 2012 7.00 Kd<100nM // 3u9n.pdf (09H) +3uvo 2.20 2011 7.00 Kd=0.10uM // 3uvk.pdf (11-mer) +3wtm 2.48 2015 7.00 Kd=0.100uM // 3wth.pdf (N1Y) +3wzn 1.30 2015 7.00 Kd=0.10uM // 3wzn.pdf (BTN) +3zya 1.90 2011 7.00 IC50=0.10uM // 3zya.pdf (2A8) +3zyu 1.50 2011 7.00 Kd=0.1uM // 3zyu.pdf (1GH) +4a7j 1.90 2012 7.00 Kd=0.1uM // 4a7j.pdf (16-mer) +4ayr 1.10 2013 7.00 Kd=99nM // 4ayp.pdf (IFL) +4b6o 2.00 2012 7.00 Ki=100nM // 4b6o.pdf (3DQ) +4bo7 2.60 2013 7.00 IC50=0.10uM // 4bnt.pdf (J2T) +4bxu NMR 2013 7.00 Kd=100nM // 4bxu.pdf (15-mer) +4dew 1.90 2012 7.00 Kd=0.10uM // 4der.pdf (LU2) +4fcq 2.15 2012 7.00 Kd=0.101uM // 4fcp.pdf (2N6) +4fhi 2.40 2012 7.00 IC50=100nM // 4fhh.pdf (0S4) +4gs8 2.99 2013 7.00 IC50=0.1uM // 2ypu.pdf (MGJ) +4i7d 2.40 2013 7.00 IC50=0.1uM // 4i7b.pdf (14-mer) +4i7f 2.50 2013 7.00 IC50=100nM // 4i7f.pdf (NVE) +4idt 2.40 2013 7.00 IC50=0.1uM // 4idt.pdf (T28) +4kom 2.60 2013 7.00 Kd=0.10uM // 4kol.pdf (4-mer) +4ncm 2.82 2014 7.00 Kd=0.10uM // 4nce.pdf (704) +4oel 1.40 2015 7.00 Ki=0.1uM // 4oel.pdf (2-mer) +4r3c 2.06 2015 7.00 Ki=101nM // 4r3c.pdf (3GF) +4rfy 1.70 2014 7.00 IC50=100nM // 4rfy.pdf (3OU) +4riv 1.63 2015 7.00 Ki=100nM // 4riu.pdf (LSA) +4tsz 2.00 2014 7.00 Kd=99nM // 4tsz.pdf (6-mer) +4uco 2.50 2015 7.00 IC50=0.1uM // 4uco.pdf (D41) +4wq3 1.79 2015 7.00 IC50=0.10uM // 4wq3.pdf (3SU-3SU) +4x0f 3.22 2015 7.00 Kd=101nM // 4x0f.pdf (ROL) +4ybt 1.82 2015 7.00 IC50=0.1uM // 4yab.pdf (4BV) +4ymj 2.00 2015 7.00 IC50=0.1uM // 4ymj.pdf (4EJ) +4yve 3.40 2015 7.00 Ki=100nM // 4yvc.pdf (4KK) +4zlz 2.00 2015 7.00 IC50=100nM // 4z3v.pdf (4RV) +4zz0 1.65 2016 7.00 Ki=99nM // 4zyt.pdf (3YE) +5boj 1.75 2015 7.00 Kd=100nM // 5boj.pdf (4TX) +5d47 1.70 2016 7.00 Ki=0.10uM // 5d45.pdf (L19) +5edb 1.18 2016 7.00 Ki=0.1uM // 5edb.pdf (5M8) +5ei6 2.01 2016 7.00 IC50=0.099uM // 5eh0.pdf (5OQ) +5fl4 1.82 2015 7.00 Ki=101nM // 5fl4.pdf (9FK) +5g22 2.32 2017 7.00 Ki=0.1uM // 5g1z.pdf (YN4) +5g2b 1.83 2017 7.00 Ki=100nM // 5g2b.pdf (LQY) +5gvk 2.24 2017 7.00 IC50=99nM // 5gvk.pdf (G45) +5ieo 1.85 2017 7.00 Kd~100nM // 5ien.pdf (VDY) +5iep 1.89 2017 7.00 Kd~100nM // 5ien.pdf (VDY) +5jyp 2.74 2016 7.00 IC50=0.10uM // 5jyp.pdf (ZBS) +5kbq 2.58 2016 7.00 IC50=100nM // 5kbq.pdf (IPV) +5l8c 2.01 2018 7.00 Ki=100nM // 5g2b.pdf (908) +5l9i 1.90 2016 7.00 Kd=99nM // 5l9g.pdf (SNW) +5mev 2.94 2017 7.00 Kd=0.1uM // 5ku9.pdf (7LW) +5mwy 1.75 2018 7.00 Ki=100nM // 5mwp.pdf (YNU) +5sz6 1.15 2016 7.00 Ki=99nM // 5sz0.pdf (72G) +5usq 2.55 2017 7.00 IC50=100nM // 5usq.pdf (8LY) +5wg4 2.31 2017 7.00 IC50=0.10uM // 5wg3.pdf (AFV) +5wzu 2.20 2018 7.00 IC50=0.10uM // 5wzo.pdf (7W3) +5y6g 2.30 2018 7.00 Kd=99nM // 5y6f.pdf (C2E) +6afl 1.60 2018 7.00 Kd=0.10uM // 6af5.pdf (73H) +6ct7 1.90 2018 7.00 Kd=100nM // 6ct7.pdf (11-mer) +6d59 1.70 2018 7.00 Kd<0.10uM // 6d55.pdf (FVJ) +6eo8 1.94 2017 7.00 Ki=100nM // 4n3l.pdf (2FN) +6eq7 1.50 2018 7.00 Kd=0.1uM // 6eq2.pdf (BS8) +6f94 2.35 2019 7.00 IC50=99nM // 6f86.pdf (D0H) +6h4t 2.38 2019 7.00 IC50=0.100uM // 6h4o.pdf (FOW) +6haz 1.31 2019 7.00 Kd=100nM // 6hax.pdf (FX5) +6hdq 1.70 2018 7.00 IC50=0.1uM // 6hdn.pdf (FZE) +6hr2 1.76 2019 7.00 Ki=100nM // 6hax.pdf (FWZ) +6msy 2.00 2018 7.00 Kd=0.1uM // 1zls.pdf (4-mer) +6mub 2.50 2018 7.00 Kd=0.1uM // 1zls.pdf (5-mer) +6n5g 2.60 2019 7.00 IC50=99nM // 6n3k.pdf (KDS) +6pgp 1.50 2019 7.00 IC50=0.101uM // 6pgo.pdf (OHY) +6ql3 1.35 2019 7.00 Kd=100nM // 6ql1.pdf (V14) +6qrd 1.75 2019 7.00 Kd=100nM // 6qrd.pdf (JEH) +6rj2 2.00 2019 7.00 IC50=0.1uM // 6rih.pdf (K52) +1u32 2.00 2004 7.01 IC50=97nM // 1u32.pdf (OKA) +1x8b 1.81 2005 7.01 IC50=97nM // 1x8b.pdf (824) +2b8v 1.80 2005 7.01 IC50=98nM // 2b8v.pdf (3BN) +2zmd 2.88 2008 7.01 Kd=0.098uM // 2zmd.pdf (537) +3atw 2.36 2011 7.01 IC50=98nM // 3atw.pdf (5-mer) +3eou 1.93 2009 7.01 Ki=97nM // 3eos.pdf (PK3) +3nht 1.45 2010 7.01 Kd=98nM // 3nhi.pdf (U46) +4d8e 1.50 2012 7.01 IC50=98nM // 4d8e.pdf (E64) +4mq2 2.80 2013 7.01 IC50=0.097uM // 4mq1.pdf (2C4) +4ux4 1.80 2015 7.01 IC50=97nM // 4ux4.pdf (E9L) +5byy 2.79 2016 7.01 IC50=0.098uM // 4zsg.pdf (4WG) +5d29 1.80 2016 7.01 IC50=97nM // 5d29.pdf (5Q1) +5zr3 2.50 2019 7.01 IC50=98nM // 5zr3.pdf (9J0) +6fs1 1.60 2018 7.01 Kd=0.098uM // 6fs0.pdf (E4Q) +6hay 2.24 2019 7.01 Kd=98nM // 6hax.pdf (FX8) +6hhr 2.00 2019 7.01 Kd=98nM // 6hhr.pdf (G5E) +6hti 1.69 2018 7.01 IC50=97nM // 6hqy.pdf (GQW) +6i63 2.23 2019 7.01 Kd=98.6nM // 6i61.pdf (2OH) +1ypj 1.78 2006 7.02 Ki=95nM // 1ypj.pdf (UIB) +2b55 1.85 2005 7.02 IC50=96nM // 2b55.pdf (D31) +2btr 1.85 2005 7.02 IC50=95nM // 2btr.pdf (U73) +2vwl 1.80 2009 7.02 Ki=95nM // 2vvc.pdf (LZH) +2yj9 1.35 2011 7.02 IC50=0.095uM // 2yj2.pdf (YJ9) +2yjb 1.40 2011 7.02 IC50=0.095uM // 2yj2.pdf (YJ9) +3cdb 2.30 2008 7.02 Kd=95.7nM // 3cct.pdf (9HI) +3hv5 2.25 2009 7.02 IC50=95nM // 3hv3.pdf (R24) +3igp 1.65 2010 7.02 Ki=94.5nM // 3igp.pdf (DT7) +3n4b 1.60 2011 7.02 Ki=96nM // 3mzc.pdf (WWZ) +3nzc 2.00 2010 7.02 IC50=96nM // 3nzc.pdf (D2O) +3pbb 1.95 2011 7.02 Ki=0.095uM // 3pb7.pdf (PBD) +3r92 1.58 2011 7.02 IC50=96nM // 3r92.pdf (06J) +3w0l 2.92 2013 7.02 Kd=95nM // 3w0l.pdf (F6R) +4bfd 2.30 2013 7.02 IC50=96nM // 4bek.pdf (8T3) +4dum 2.95 2012 7.02 IC50=95nM // 4dt6.pdf (HLI) +4mw9 2.65 2014 7.02 IC50=96nM // 4mvw.pdf (2EJ) +5bns 2.20 2016 7.02 IC50=0.095uM // 4z8d.pdf (4VM) +5f4r 2.80 2016 7.02 Kd=0.095uM // 5f4l.pdf (5VF) +5f4u 3.10 2016 7.02 Kd=0.095uM // 5f4l.pdf (5VH) +6p3u 2.55 2019 7.02 Ki=0.095uM // 6p3t.pdf (NRY) +6p3v 2.50 2019 7.02 Ki=0.096uM // 6p3t.pdf (NRV) +1b1h 1.80 1998 7.03 Kd=0.093uM // 1b1h.pdf (3-mer) +1wtg 2.20 2005 7.03 IC50=93nM // 1wtg.pdf (3BP) +2vwm 1.96 2009 7.03 Ki=93nM // 2vvc.pdf (LZI) +3dsu 1.90 2008 7.03 Kd=94nM // 3dss.pdf (FPP) +3eyf 2.30 2008 7.03 Kd=94nM // 3eyf.pdf (11-mer) +3fxv 2.26 2009 7.03 IC50=0.094uM // 3fxv.pdf (643) +3gnv 2.75 2009 7.03 IC50=93nM // 3gnv.pdf (XNZ) +3hyg 1.40 2009 7.03 IC50=93nM // 3hy7.pdf (099) +3ohf 2.10 2011 7.03 IC50=94nM // 3ohf.pdf (3HF) +4ajo 1.96 2012 7.03 Kd=0.093uM // 4aj1.pdf (88N) +4av4 1.90 2012 7.03 Kd=94.3nM // 4auy.pdf (FVQ) +4fxz 2.60 2012 7.03 Kd=94.3nM // 4fxz.pdf (LEU) +4jpc 1.80 2013 7.03 IC50=94nM // 4joo.pdf (1M6) +4ql1 1.50 2014 7.03 Kd=93nM // 4ql1.pdf (35Q) +4rj3 1.63 2014 7.03 IC50=93nM // 4rj3.pdf (3QS) +5ai5 2.28 2015 7.03 IC50=0.093uM // 5ai0.pdf (BSU) +5ap3 2.70 2015 7.03 IC50=93nM // 5ap0.pdf (AU5) +5epl 1.81 2015 7.03 Kd=0.094uM // 5epk.pdf (6-mer) +5g2n 2.68 2016 7.03 IC50=94nM // 5g2n.pdf (6E2) +5hz9 2.30 2016 7.03 Ki=0.093uM // 5hz6.pdf (5M8) +5vsf 1.70 2017 7.03 Kd=94nM // 5vsc.pdf (9HG) +5win 2.38 2018 7.03 Kd=94nM // 5wij.pdf (SKE) +6b2c 2.00 2018 7.03 Kd=0.094uM // 6b1c.pdf (C9Y) +6h4r 2.14 2019 7.03 IC50=0.093uM // 6h4o.pdf (FQB) +6hsk 2.10 2018 7.03 IC50=93nM // 6hqy.pdf (GOK) +6st3 2.43 2019 7.03 IC50=0.094uM // 6st3.pdf (LUW) +1gnj 2.60 2002 7.04 Kd=91nM // 1gnj.pdf (ACD) +1nyx 2.65 2003 7.04 IC50=0.092uM // 1nyx.pdf (DRF) +2aov 2.48 2005 7.04 Ki=91nM // 2aov.pdf (C2M) +2wti 2.50 2009 7.04 IC50=92nM // 2wtc.pdf (WTI) +3bgp 2.80 2007 7.04 Ki=0.091uM // 3bgp.pdf (VX1) +3mtw 1.70 2010 7.04 Ki=92nM // 3mtw.pdf (M3R) +3oqf 2.78 2010 7.04 IC50=91nM // 3oot.pdf (S51) +3r91 1.58 2011 7.04 IC50=92nM // 3r91.pdf (06H) +3shy 2.65 2011 7.04 IC50=90.9nM // 3shy.pdf (5FO) +3t0t 3.10 2012 7.04 IC50=91nM // 3t0t.pdf (I30) +3vfj 2.05 2013 7.04 Kd=91nM // 3vfj.pdf (7-mer) +3wi2 2.26 2013 7.04 IC50=92nM // 3wi2.pdf (P98) +3ws9 2.99 2014 7.04 IC50=92nM // 3ws8.pdf (X4D) +3wtl 2.30 2015 7.04 Kd=0.092uM // 3wth.pdf (N1Y) +3wtn 2.09 2015 7.04 Kd=0.091uM // 3wth.pdf (N2Y) +4lnw 1.90 2014 7.04 Kd=90.9nM // 4lnw.pdf (T3) +4n6y 2.60 2013 7.04 Ki=92nM // 4n6y.pdf (2HV) +4p6x 2.50 2014 7.04 Ki=91nM // 4p6w.pdf (HCY) +4tpt 2.60 2014 7.04 IC50=92nM // 4tpt.pdf (35H) +4yxo 1.06 2016 7.04 Kd=91.4nM // 4yx4.pdf (4JC) +5ddc 1.62 2016 7.04 IC50=92nM // 5ddc.pdf (59V) +5lgp 2.04 2017 7.04 IC50=0.092uM // 5lgp.pdf (13-mer) +5q13 1.90 2017 7.04 IC50=0.091uM // 5q0i.pdf (9MD) +6ezh 2.60 2018 7.04 IC50=91.4nM // 6ezg.pdf (C6H) +6hmt 1.10 2019 7.04 Kd=92nM // 6hhp.pdf (8-mer) +6joe 2.21 2019 7.04 Kd=91nM // 5zhj.pdf (BWR) +6qpl 1.60 2019 7.04 Kd=91nM // 6qpl.pdf (JC5) +1b5i 1.90 1999 7.05 Kd=90nM // 1b5i.pdf (3-mer) +1ci7 2.60 2000 7.05 Ki=90nM // 1ci7.pdf (CB3) +1g7p 1.50 2002 7.05 Kd=90nM // 1g7p.pdf (9-mer) +1nox 1.59 1997 7.05 Kd=90nM // 1nox.pdf (FMN) +1xug 1.50 1998 7.05 Ki=0.09uM // 1xug.pdf (BAB) +2bq7 2.20 2006 7.05 Ki=89nM // 2bq7.pdf (IID) +2bub 2.66 2006 7.05 IC50=90nM // 2bub.pdf (FPB) +2fts 2.41 2006 7.05 Kd=90nM // 2fts.pdf (13-mer) +2g1y 2.50 2006 7.05 IC50=0.09uM // 2g1y.pdf (5IG) +2h03 1.65 2006 7.05 IC50=0.09uM // 2h03.pdf (3UN) +2jxr 2.40 1997 7.05 Ki=90nM // 2jxr.pdf (2Z3) +2vwy 1.65 2008 7.05 IC50=0.09uM // 2vwx.pdf (7X5) +2wer 1.60 2009 7.05 Kd=90nM // 2wep.pdf (RDC) +2wxo 2.49 2010 7.05 IC50=90nM // 2wxf.pdf (ZZP) +3ahn 1.80 2010 7.05 Ki=90.1nM // 3ahn.pdf (3A1) +3aho 1.88 2010 7.05 Ki=88.9nM // 3ahn.pdf (3A2) +3i4y 1.85 2010 7.05 Ki=0.09uM // 3hgi.pdf (35C) +3q4k 2.60 2011 7.05 Kd=89nM // 3q4j.pdf (6-mer) +3s0d 1.24 2011 7.05 Kd=90nM // 3s0b.pdf (CTV) +3sfh 2.70 2011 7.05 IC50=90nM // 3sff.pdf (1DI) +3v7s 3.10 2012 7.05 Ki=0.09uM // 3v7c.pdf (36F) +3wch 2.50 2014 7.05 IC50=0.089uM // 3wc9.pdf (8PH) +3zhz 2.25 2013 7.05 Kd=0.09uM // 3zhx.pdf (FM7) +4bhi 2.15 2014 7.05 IC50=90nM // 4bg1.pdf (RUJ) +4e3h 1.50 2012 7.05 Ki=90nM // 4e3d.pdf (HQE) +4eny 2.80 2012 7.05 IC50=0.089uM // 3umx.pdf (J19) +4gjc 2.40 2013 7.05 IC50=0.09uM // 4gj8.pdf (0MJ) +4h3j 1.60 2012 7.05 Ki=90nM // 4h1e.pdf (10W) +4hg7 1.60 2013 7.05 IC50=90nM // 4hfz.pdf (NUT) +4j1p 1.08 2014 7.05 IC50=0.09uM // 4j1p.pdf (1K0) +4mwy 1.80 2013 7.05 IC50=89.6nM // 4mwq.pdf (LNV) +4qzs 1.45 2014 7.05 Kd=89nM // 4qzs.pdf (JQ1) +4zsh 1.80 2016 7.05 Kd=90nM // 4zsh.pdf (4XW) +5bui 2.12 2015 7.05 IC50=0.089uM // 5bue.pdf (4V9) +5fd2 2.89 2016 7.05 IC50=90nM // 5fd2.pdf (5XJ) +5gn9 3.20 2017 7.05 IC50=90nM // 5gn5.pdf (6Y0) +5gvn 2.30 2017 7.05 Kd=90nM // 5gvk.pdf (G6F) +5lgq 2.11 2017 7.05 IC50=0.0901uM // 5lgp.pdf (11-mer) +5lli 2.40 2016 7.05 Kd=90nM // 5lli.pdf (6Z3) +5m5q 2.20 2017 7.05 IC50=0.09uM // 5m5q.pdf (7K1) +5nvx 2.20 2017 7.05 Kd=90nM // 5nvv.pdf (4YY) +5ux4 2.81 2018 7.05 IC50=0.09uM // 5ux4.pdf (3UT) +5ygi 2.18 2018 7.05 IC50=90nM // 5ygi.pdf (T93) +5ykp 1.68 2018 7.05 Ki=0.09uM // 5ykp.pdf (OVA) +6as8 2.10 2018 7.05 Kd=0.089uM // 6aox.pdf (BTG) +6c0s 2.35 2018 7.05 Ki=89nM // 6c0s.pdf (EEJ) +6f5h 2.16 2018 7.05 IC50=0.09uM // 6f5h.pdf (CQ5) +6h41 2.75 2018 7.05 Kd=90nM // 6h41.pdf (18-mer) +6i3s 1.77 2018 7.05 IC50=90nM // 6i3s.pdf (H28) +6nfi 2.41 2019 7.05 Kd=0.09uM // 6nfh.pdf (KLP) +6oim 1.65 2019 7.05 IC50=0.09uM // 6oim.pdf (MOV) +1bwn 2.10 1999 7.06 Kd=87nM // 1bwn.pdf (4IP) +1ui0 1.50 2003 7.06 Ki=88nM // 1ui0.pdf (URA) +2duv 2.20 2007 7.06 IC50=0.087uM // 2duv.pdf (371) +2eep 2.20 2008 7.06 Ki=88.1nM // 2eep.pdf (AIO) +2q8g 1.90 2007 7.06 IC50=87nM // 2q8g.pdf (AZX) +2zsc 1.30 2009 7.06 Kd=87nM // 2zsc.pdf (BTN) +3fh5 1.63 2010 7.06 IC50=87nM // 3fh5.pdf (24P) +3k3h 2.50 2010 7.06 IC50=88nM // 3k3e.pdf (BYE) +3po6 1.47 2011 7.06 Ki=87.3nM // 3po6.pdf (DT9) +3s3n 2.49 2011 7.06 IC50=88nM // 3s3m.pdf (DLU) +4cwq 2.00 2014 7.06 Ki=0.088uM // 4cwf.pdf (W2D) +4dxg 2.50 2012 7.06 Kd=87.0nM // 4dxg.pdf (4-mer) +4erz 1.75 2012 7.06 Kd=88nM // 4erq.pdf (14-mer) +4j3e 1.91 2013 7.06 IC50=0.088uM // 4j3e.pdf (NUT) +4lxm 2.30 2013 7.06 IC50=0.088uM // 4lxa.pdf (1YU) +4mro 2.20 2014 7.06 IC50=0.087uM // 4mqu.pdf (MG0) +4ui6 1.80 2016 7.06 IC50=87nM // 4ufu.pdf (ECZ) +4zzz 1.90 2015 7.06 Kd=0.087uM // 4zzx.pdf (FSU) +5a6h 1.57 2016 7.06 Ki=88.0nM // 5a6h.pdf (OE2) +5e2r 1.60 2015 7.06 Ki=86.2nM // 5cjf.pdf (520) +5ezx 1.90 2016 7.06 IC50=87nM // 5edb.pdf (5T5) +5lgs 2.10 2017 7.06 IC50=0.0876uM // 5lgp.pdf (9-mer) +5ur6 1.63 2017 7.06 IC50=87nM // 5ur5.pdf (8KM) +5uxf 1.50 2017 7.06 Kd=87nM // 5uxf.pdf (2BA) +5zc5 1.90 2018 7.06 Ki=88nM // 5za7.pdf (09I) +5zyl 1.80 2019 7.06 Kd=0.088uM // 5zyl.pdf (9MC) +6nm4 2.58 2019 7.06 Kd=87nM // 6nm4.pdf (KS7) +1ydd 2.10 1995 7.07 Kd=86nM // 1ydd.pdf (AZM) +1zsh 2.90 2006 7.07 Kd=85nM // 1zsh.pdf (IHP) +2aei 2.52 2006 7.07 IC50=86nM // 2aei.pdf (03R) +2ate 1.80 2006 7.07 Kd=86nM // 2ate.pdf (NIA) +2f9k 2.06 2006 7.07 Ki=85.9nM // 2f9k.pdf (ZOL) +2oc4 2.59 2007 7.07 Ki=86nM // 2oc4.pdf (IMH) +2oji 2.60 2007 7.07 Ki=86nM // 2ojg.pdf (33A) +2wd3 1.80 2010 7.07 IC50=86nM // 2wd3.pdf (MS4) +3cl0 2.20 2008 7.07 Ki=84.8nM // 3ckz.pdf (G39) +3ryv 1.20 2011 7.07 Kd=86nM // 3ryj.pdf (RYV) +3u7k 1.90 2012 7.07 Ki=84.9nM // 3u7k.pdf (MDB) +4aom 1.94 2012 7.07 Kd=85nM // 4aom.pdf (18-mer) +4bb2 2.48 2012 7.07 Kd~85nM // 4bb2.pdf (STR) +4ju3 2.00 2013 7.07 IC50=0.085uM // 4ju3.pdf (1O1) +4jve 2.30 2013 7.07 IC50=0.086uM // 4jv7.pdf (1MQ) +4nud 1.20 2014 7.07 Ki<0.0845uM // 4nuc.pdf (NUD) +4oc5 1.70 2014 7.07 Ki=85nM // 4oc0.pdf (2QM) +4oc6 2.64 2014 7.07 IC50=85nM // 4obz.pdf (2S1) +4po7 2.66 2014 7.07 Kd=85nM // 4po7.pdf (13-mer) +4qew 1.70 2014 7.07 Kd=86nM // 4qev.pdf (31P) +4qkx 3.30 2014 7.07 Ki=85nM // 4qkx.pdf (35V) +4qmw 1.60 2015 7.07 IC50=0.086uM // 4qml.pdf (KS1) +4wmy 1.60 2015 7.07 Kd=85nM // 4wmy.pdf (3S6) +4xiq 1.84 2015 7.07 Ki=86nM // 4xip.pdf (40Y) +5ak5 2.22 2015 7.07 IC50=0.086uM // 5ai0.pdf (V2Z) +5akl 2.00 2015 7.07 IC50<0.086uM // 5ai0.pdf (6N8) +5alh 1.90 2015 7.07 IC50<0.086uM // 5ai0.pdf (4UA) +5ali 1.85 2015 7.07 IC50<0.086uM // 5ai0.pdf (Q3B) +5alp 2.06 2015 7.07 IC50<0.086uM // 5ai0.pdf (QYD) +5alr 2.60 2015 7.07 IC50<0.086uM // 5ai0.pdf (8TM) +5f5z 1.76 2017 7.07 Kd=86nM // 5f5z.pdf (5VY) +5gs4 2.40 2017 7.07 Kd=85nM // 5gs4.pdf (10-mer) +5hva 2.10 2016 7.07 Kd=0.086uM // 5hva.pdf (DUP) +5hz5 1.40 2017 7.07 Ki=0.086uM // 5hz5.pdf (65X) +5mpn 1.23 2018 7.07 Kd=0.085uM // 5eic.pdf (YE5) +5zyi 1.90 2019 7.07 Kd=0.086uM // 5zyi.pdf (9ML) +6f8j 1.95 2019 7.07 IC50=86nM // 6f86.pdf (CZ5) +6r8r 1.27 2019 7.07 IC50=0.085uM // 6r8p.pdf (JV8) +1ga9 2.10 2001 7.08 Ki=83nM // 1ga9.pdf (ETP) +1xpz 2.02 2005 7.08 Kd=84nM // 1xpz.pdf (4TZ) +2hnx 1.50 2006 7.08 Kd=83nM // 2hnx.pdf (PLM) +2ogz 2.10 2007 7.08 IC50=84nM // 2ogz.pdf (U1N) +2w06 2.04 2008 7.08 IC50=83nM // 2w05.pdf (FRV) +3k3a 2.59 2010 7.08 Ki=84.0nM // 3k37.pdf (G39) +3rkz 1.57 2011 7.08 IC50=83nM // 3rkz.pdf (06T) +3rlp 1.70 2011 7.08 Kd=84nM // 3rlp.pdf (3RP) +3ty0 2.00 2011 7.08 IC50=83.1nM // 3ty0.pdf (082) +4daw 2.00 2012 7.08 IC50=83nM // 4daw.pdf (0H2) +4emf 1.77 2012 7.08 Kd=83.9nM // 4emf.pdf (M7G) +4gdy 2.89 2012 7.08 IC50=84nM // 4gdy.pdf (0X1) +4u6y 1.47 2014 7.08 IC50=83nM // 4u6x.pdf (15-mer) +4v25 2.60 2014 7.08 IC50=84nM // 4v25.pdf (SZ6) +4wag 3.41 2015 7.08 IC50=0.083uM // 4wae.pdf (3K7) +4yw6 1.40 2015 7.08 Kd=83nM // 4yw6.pdf (G0P) +5dd0 2.49 2016 7.08 Kd=83.7nM // 5dd0.pdf (13-mer) +5l2s 2.27 2016 7.08 Kd=83nM // 5l2i.pdf (6ZV) +5t1s 2.30 2017 7.08 IC50=84nM // 5t1s.pdf (76Q) +5xpo 2.28 2018 7.08 IC50=84nM // 5xpl.pdf (8BL) +6hwv 1.70 2019 7.08 IC50=83.2nM // 6hmp.pdf (GEW) +6moa 1.27 2019 7.08 IC50=83nM // 6mo7.pdf (JW4) +6msa 2.06 2019 7.08 IC50=84nM // 6msa.pdf (JY4) +1lpg 2.00 2003 7.09 Ki=82nM // 1lpg.pdf (IMA) +1yq7 2.20 2005 7.09 Ki=82.2nM // 1yq7.pdf (RIS) +2bz6 1.60 2006 7.09 Ki=0.081uM // 2bz6.pdf (346) +2of4 2.70 2007 7.09 IC50=81nM // 2of2.pdf (979) +2wd1 2.00 2009 7.09 IC50=82nM // 2wd1.pdf (ZZY) +3er3 2.00 1991 7.09 Ki=81nM // 3er3.pdf (0EL) +3f7h 1.80 2009 7.09 Ki=82nM // 3f7g.pdf (419) +3fqk 2.20 2009 7.09 IC50=81nM // 3fqk.pdf (79Z) +3gol 2.85 2009 7.09 IC50=0.081uM // 3gol.pdf (XND) +3wf5 2.10 2014 7.09 IC50=81nM // 3we4.pdf (FZ8) +4awp 1.82 2012 7.09 IC50=81nM // 4awo.pdf (99A) +4c1u 2.00 2013 7.09 Kd=81nM // 4c1t.pdf (3-mer) +4ghi 1.50 2013 7.09 Kd=81nM // 4ghi.pdf (0X3) +4jkt 2.77 2013 7.09 IC50=80.4nM // 4jkt.pdf (04A) +5ddb 1.54 2015 7.09 IC50=82nM // 5dd9.pdf (59Q) +5gsa 2.49 2017 7.09 Kd=82nM // 5gsa.pdf (73K) +5k0h 2.20 2016 7.09 Ki=0.081uM // 5k0h.pdf (6PK) +5lgr 2.00 2017 7.09 IC50=0.0817uM // 5lgp.pdf (12-mer) +5lqq 2.40 2016 7.09 IC50=81nM // 5lqq.pdf (72P) +5nme 2.94 2017 7.09 Kd=0.082uM // 5nmd.pdf (9-mer) +5npb 1.90 2017 7.09 IC50=82nM // 5npb.pdf (93Z) +5y8y 1.87 2018 7.09 Kd=82nM // 5y8c.pdf (8PX) +5zg0 1.58 2019 7.09 Ki=0.082uM // 5zg0.pdf (9C3) +6hrq 1.85 2018 7.09 Kd=81.7nM // 6hqy.pdf (GM5) +1b32 1.75 1998 7.10 Kd=79nM // 1b32.pdf (3-mer) +1bmm 2.60 1996 7.10 Ki=79nM // 1bmm.pdf (BM2) +1iau 2.00 2001 7.10 Ki=80nM // 1iau.pdf (5-mer) +1j81 2.20 2001 7.10 Kd=0.08uM // 1j7z.pdf (15-mer) +1lhg 2.25 1996 7.10 Ki=79nM // 1lhg.pdf (DI5) +1o6r 2.70 2003 7.10 IC50=80nM // 1o6r.pdf (R19) +1t4e 2.60 2005 7.10 Kd=80nM // 1t4e.pdf (DIZ) +1vrt 2.20 1996 7.10 IC50=0.08uM // 1vrt.pdf (NVP) +2b1z 1.78 2006 7.10 IC50=79nM // 2b1z.pdf (17M) +2e95 2.20 2007 7.10 Ki=0.08uM // 2e8t.pdf (B75) +2ewp 2.30 2006 7.10 IC50=0.079uM // 2ewp.pdf (TXF) +2f7i 1.60 2005 7.10 Kd=80nM // 2f7i.pdf (26C) +2fou 0.99 2006 7.10 Kd=80nM // 2fou.pdf (B22) +2fq6 1.78 2006 7.10 IC50=0.079uM // 2fq6.pdf (P3F) +2iku 2.60 2006 7.10 Kd=79nM // 2iku.pdf (LIY) +2il2 2.24 2006 7.10 Kd=79nM // 2il2.pdf (LIX) +2pe0 2.35 2007 7.10 IC50=80nM // 2pe0.pdf (39Z) +2uvm 1.94 2007 7.10 Ki=0.08uM // 2uvm.pdf (GVF) +2v57 1.90 2009 7.10 Kd=79nM // 2v57.pdf (PRL) +2vle 2.40 2008 7.10 IC50=80nM // 2vle.pdf (DZN) +2wjg 2.20 2009 7.10 Kd=0.08uM // 2wjg.pdf (GDP) +2x6w 1.35 2011 7.10 Kd=0.079uM // 2x6w.pdf (4-mer) +2xx4 2.20 2011 7.10 IC50=0.08uM // 2xx2.pdf (13I) +2y34 2.01 2010 7.10 Kd=80nM // 2y34.pdf (UN9) +2y6d 1.60 2011 7.10 IC50=79nM // 2y6c.pdf (TQJ) +2yig 1.70 2011 7.10 IC50=79.4nM // 2yig.pdf (5EL) +3ebi 2.00 2009 7.10 Ki=79nM // 3ebh.pdf (BEY) +3hky 1.90 2010 7.10 Kd=80nM // 3hkw.pdf (IX6) +3ouh 2.51 2010 7.10 IC50=79nM // 3ouh.pdf (014) +3p55 2.00 2011 7.10 Ki=80nM // 3p3h.pdf (670) +3s7l 2.16 2011 7.10 IC50=0.08uM // 3s7l.pdf (591) +3tfv 3.00 2012 7.10 Ki=0.08uM // 3tfn.pdf (2CN) +3udd 1.95 2012 7.10 Kd=79nM // 3udd.pdf (34M) +3uo9 2.30 2011 7.10 IC50=0.08uM // 3unw.pdf (04A) +3w55 3.00 2013 7.10 IC50=0.08uM // 2e14.pdf (1FM) +3zdg 2.48 2013 7.10 Ki=79nM // 3zdg.pdf (XRX) +3zo2 1.98 2013 7.10 IC50=80nM // 3zo1.pdf (15I) +4aof 3.30 2012 7.10 IC50=0.08uM // 4aof.pdf (7L0) +4azg 2.40 2013 7.10 Kd=79.05nM // 4az5.pdf (OAN) +4b1c 1.95 2012 7.10 IC50=0.079uM // 4b1c.pdf (1B1) +4bbh 1.63 2012 7.10 Ki=0.08uM // 4bbh.pdf (YBN) +4bny 1.80 2013 7.10 Ki=0.08uM // 4bnt.pdf (36I) +4bo5 2.60 2013 7.10 IC50=0.08uM // 4bnt.pdf (WI4) +4crd 2.10 2015 7.10 Ki=0.08uM // 4cr5.pdf (OTJ) +4f7n 2.65 2013 7.10 Kd=0.08uM // 4f6s.pdf (0SV) +4hy9 1.55 2013 7.10 Kd=0.08uM // 4ezo.pdf (12-mer) +4piq 2.07 2014 7.10 IC50=0.08uM // 4pid.pdf (3FS) +4qjr 2.40 2014 7.10 Kd=80nM // 4qjr.pdf (PIZ) +4rad 2.00 2015 7.10 Ki=0.08uM // 4rab.pdf (3L5) +4ryc 2.45 2015 7.10 IC50=80nM // 4ryc.pdf (3ZK) +4tyo 1.75 2014 7.10 Ki=0.08uM // 4tyo.pdf (39X) +4uj2 2.02 2016 7.10 Ki=80nM // 4uj1.pdf (NVV) +4w97 1.60 2014 7.10 Kd=0.08uM // 4w97.pdf (UCA) +4ymx 1.48 2015 7.10 Kd=79nM // 4yms.pdf (ARG) +4zx8 2.70 2016 7.10 Ki=0.080uM // 4zw3.pdf (4TY) +5da3 1.70 2016 7.10 IC50=80nM // 5da3.pdf (58V) +5dw1 1.55 2016 7.10 IC50=0.08uM // 5dw1.pdf (5GD) +5eec 1.87 2016 7.10 IC50=0.08uM // 5ee8.pdf (ZXM) +5f3i 2.24 2016 7.10 IC50=0.08uM // 5f2s.pdf (5UJ) +5l9l 1.80 2016 7.10 Kd=79.4nM // 5l9g.pdf (GOP) +5law 1.64 2016 7.10 IC50=80nM // 5lav.pdf (6SJ) +5n2f 1.70 2017 7.10 IC50=80nM // 5n2d.pdf (8HW) +5t27 2.60 2017 7.10 IC50=79nM // 5t23.pdf (74F) +5v86 1.37 2017 7.10 IC50=0.079uM // 5v83.pdf (8ZA) +5vd2 2.05 2017 7.10 Kd=78.7nM // 5v5y.pdf (34W) +5y3n 2.40 2017 7.10 IC50=0.079uM // 5y3n.pdf (8MF) +5ypo 2.29 2018 7.10 Kd=0.08uM // 5ypo.pdf (15-mer) +6b5j 2.97 2018 7.10 IC50=79nM // 6b5j.pdf (CV4) +6bfx 1.99 2017 7.10 IC50=0.079uM // 6bfd.pdf (DKJ) +6bo6 2.80 2018 7.10 IC50=80nM // 6bjq.pdf (E0V) +6gxq 1.96 2019 7.10 Kd=79.4nM // 6gxq.pdf (FFZ) +6hm7 1.64 2018 7.10 IC50=79.4nM // 6hm6.pdf (GDH) +6p83 1.70 2019 7.10 Kd=0.08uM // 6p83.pdf (O3Y) +6qfe 1.67 2019 7.10 IC50=0.08uM // 6qfe.pdf (J08) +6qfq 1.60 2019 7.10 Kd=0.08uM // 6qfi.pdf (J3E) +6skc 2.18 2019 7.10 IC50=79.4nM // 6skb.pdf (LH8) +6uil 2.85 2019 7.10 IC50=80nM // 6ufn.pdf (FKS) +2gmx 3.50 2006 7.11 IC50=77nM // 2gmx.pdf (877) +3e64 1.80 2008 7.11 Kd=0.078uM // 3e62.pdf (5B3) +3u15 1.80 2012 7.11 Kd=0.078uM // 3u15.pdf (03M) +3v2w 3.35 2012 7.11 Ki=77nM // 3v2w.pdf (ML5) +4acx 2.00 2012 7.11 IC50=77.6nM // 4acu.pdf (S8Z) +4dpi 1.90 2012 7.11 IC50=78nM // 4dpf.pdf (0N1) +4h1m 1.99 2012 7.11 IC50=78nM // 4h1j.pdf (0YJ) +4ia0 2.17 2014 7.11 IC50=77nM // 4i9z.pdf (5BB) +4j0z 2.13 2013 7.11 IC50=77nM // 3zlq.pdf (1H5) +4o10 1.55 2014 7.11 IC50=0.078uM // 4l4l.pdf (2QF) +4obo 2.10 2014 7.11 IC50=77nM // 4obo.pdf (2QV) +4xe1 1.80 2015 7.11 Ki=77.3nM // 4xe1.pdf (IL5) +4zx4 1.90 2016 7.11 Ki=0.078uM // 4zw3.pdf (4TL) +5djv 2.30 2015 7.11 IC50=0.077uM // 5dgn.pdf (5BL) +5k4j 1.60 2016 7.11 IC50=77.5nM // 5k4i.pdf (6QB) +5mi7 2.10 2017 7.11 Kd=77nM // 5mi4.pdf (OAN) +5mqy 1.13 2017 7.11 Ki=0.077uM // 5mqy.pdf (GH4) +5t1w 2.96 2017 7.11 IC50=0.077uM // 5t1u.pdf (74B) +5ula 1.50 2017 7.11 Ki=77nM // 5ula.pdf (5MJ) +5vc3 1.97 2017 7.11 Kd=77.5nM // 5v5y.pdf (DB8) +5vm6 1.50 2018 7.11 IC50=78nM // 5vl2.pdf (9EG) +5vrl 2.65 2018 7.11 Kd=77nM // 5vrl.pdf (9JA) +5wgd 1.80 2018 7.11 IC50=0.078uM // 5wgd.pdf (13-mer) +5x4q 2.00 2017 7.11 Kd=0.078uM // 5x4m.pdf (7Z6) +6axl 2.40 2017 7.11 Kd=0.078uM // 6axk.pdf (14-mer) +6dpt 1.79 2018 7.11 Ki=77nM // 6dpt.pdf (H7M) +6h4y 2.38 2019 7.11 IC50=0.077uM // 6h4o.pdf (FO8) +6hgx 2.16 2019 7.11 IC50=0.077uM // 6hgv.pdf (G3T) +6ht1 2.10 2018 7.11 Kd=0.077uM // 6ht0.pdf (GQ5) +6ic7 2.00 2019 7.11 IC50=78nM // 6ic7.pdf (H9H) +1b05 2.00 1998 7.12 Kd=75nM // 1b05.pdf (3-mer) +1b52 2.30 1999 7.12 Kd=76nM // 1b52.pdf (3-mer) +1gwq 2.45 2002 7.12 Kd=76nM // 1gwq.pdf (9-mer) +1nz7 2.40 2003 7.12 Ki=0.076uM // 1nz7.pdf (901) +1xd0 2.00 2004 7.12 Ki=0.075uM // 1xd0.pdf (ARE) +1z95 1.80 2005 7.12 Ki=76nM // 1z95.pdf (198) +2pov 1.60 2007 7.12 Ki=75nM // 2pou.pdf (I7B) +2wey 2.80 2009 7.12 IC50=76nM // 2wey.pdf (EV1) +2x2r 2.20 2011 7.12 Ki=76.2nM // 2x2r.pdf (X2O) +3bcn 2.85 2007 7.12 IC50=76.25nM // 2pre.pdf (E64) +3d2t 1.85 2008 7.12 Kd=75nM // 3d2t.pdf (1FL) +3dbs 2.80 2008 7.12 IC50=75nM // 3dbs.pdf (GD9) +3dx4 1.38 2009 7.12 Ki=76nM // 3dx0.pdf (GOO) +3fe7 1.35 2009 7.12 Kd=75nM // 3fe7.pdf (10-mer) +3hww 1.95 2009 7.12 Kd=75nM // 3hww.pdf (AKG) +3kej 2.30 2010 7.12 Ki=75.9nM // 3kec.pdf (3EJ) +3nzs 2.75 2010 7.12 IC50=75nM // 3nzs.pdf (NZS) +3p5k 2.09 2011 7.12 IC50=0.076uM // 3p5k.pdf (P5K) +3w32 1.80 2013 7.12 IC50=75nM // 3w32.pdf (W32) +4bzs 2.10 2014 7.12 Ki=75nM // 4bzr.pdf (K26) +4caf 1.70 2014 7.12 Ki=75nM // 4cae.pdf (370) +4daf 2.50 2012 7.12 Kd=0.076uM // 4d8a.pdf (0J4) +4e0x 2.00 2012 7.12 Ki=76nM // 4e0w.pdf (KAI) +4erq 1.91 2012 7.12 Kd=75nM // 4erq.pdf (14-mer) +4k9h 2.29 2013 7.12 IC50=76nM // 4k8s.pdf (1QU) +4mgv 1.72 2013 7.12 IC50=75nM // 4mgv.pdf (D5I) +4mwx 1.80 2013 7.12 IC50=75.7nM // 4mwq.pdf (ZMR) +4ng9 2.20 2014 7.12 Ki=75nM // 4ng9.pdf (2KE) +4r5n 1.80 2014 7.12 IC50=76nM // 4r5n.pdf (3J9) +4rj6 2.70 2014 7.12 IC50=76nM // 4rj3.pdf (3R0) +4xjs 2.80 2015 7.12 IC50=76nM // 4xjs.pdf (733) +4yps 2.10 2015 7.12 IC50=0.075uM // 4ymj.pdf (4F6) +5agt 1.45 2016 7.12 Kd=0.075uM // 5agr.pdf (A2H) +5bs0 2.40 2016 7.12 Kd=76.7nM // 5brz.pdf (9-mer) +5k0j 1.94 2016 7.12 IC50=0.075uM // 5k03.pdf (6P2) +5nin 1.70 2017 7.12 Ki=75nM // 5nin.pdf (16-mer) +5umz 1.90 2017 7.12 Kd=75.62nM // 5umz.pdf (13-mer) +5upj 2.30 1997 7.12 Ki=75nM // 5upj.pdf (UIN) +5v7w 2.65 2017 7.12 IC50=76nM // 5v7t.pdf (91J) +5wir 2.10 2017 7.12 Kd=75.1nM // 5wir.pdf (15-mer) +5xii 2.17 2018 7.12 IC50=75nM // 5xig.pdf (86X) +6cgp 2.50 2018 7.12 IC50=0.076uM // 6cgp.pdf (F1Y) +6cz4 1.50 2018 7.12 IC50=0.076uM // 6cz3.pdf (FKY) +6hth 1.95 2018 7.12 IC50=75nM // 6hqy.pdf (GQN) +6o48 1.46 2019 7.12 Ki=75nM // 6o48.pdf (0Q4) +1o39 1.59 2003 7.13 Ki=0.074uM // 1o39.pdf (780) +1o3b 1.75 2003 7.13 Ki=0.074uM // 1o3b.pdf (780) +1o3c 1.64 2003 7.13 Ki=0.074uM // 1o3c.pdf (780) +1o3d 1.33 2003 7.13 Ki=0.074uM // 1o3d.pdf (780) +2j7d 2.24 2006 7.13 Kd=74nM // 2j7d.pdf (GI1) +3f81 1.90 2009 7.13 IC50=74nM // 3f81.pdf (STT) +3gcv 2.30 2009 7.13 Kd=74nM // 3gcp.pdf (SS6) +3rtn 2.70 2011 7.13 IC50=74nM // 3rsv.pdf (RTN) +3v5g 1.50 2012 7.13 Ki=74nM // 3v5g.pdf (0F3) +3zc5 2.20 2013 7.13 Ki=74nM // 3zbx.pdf (W9Z) +4arw 2.20 2012 7.13 Kd=0.074uM // 4arw.pdf (HNR) +4b6p 2.30 2012 7.13 Ki=74nM // 4b6o.pdf (2HN) +4d1y 2.60 2014 7.13 Kd=74nM // 4d1y.pdf (RBF) +4jsc 2.50 2013 7.13 IC50=74nM // 4jrg.pdf (1OY) +4kx8 2.40 2013 7.13 Ki=74nM // 4kx8.pdf (4-mer) +4pte 2.03 2015 7.13 IC50=74nM // 4ptc.pdf (2WF) +4r5w 2.84 2015 7.13 IC50=74.1nM // 4r5w.pdf (XAV) +4wk7 1.24 2014 7.13 IC50=74nM // 4wk7.pdf (3PQ) +4zbf 2.20 2015 7.13 Ki=0.074uM // 4zbf.pdf (4M7) +5hpm 2.67 2016 7.13 Kd=74nM // 5hpm.pdf (11-mer) +5lom 1.50 2016 7.13 Kd=74.1nM // 5l9g.pdf (SNW) +5o8t 2.20 2018 7.13 Kd=74.1nM // 5o87.pdf (SY9) +5obg 2.00 2018 7.13 Kd=74.1nM // 5o87.pdf (SY9) +6qed 1.80 2019 7.13 IC50=0.074uM // 6qed.pdf (HZK) +6qxs 2.88 2019 7.13 Ki=74nM // 6qxg.pdf (UFP) +1rxp 1.70 2004 7.14 IC50=72nM // 1rxp.pdf (169) +1xuc 1.70 2005 7.14 IC50=72nM // 1xuc.pdf (PB3) +2hwp 2.48 2007 7.14 IC50=0.073uM // 2hwo.pdf (DJK) +2pv1 1.30 2007 7.14 Kd=73nM // 2pv1.pdf (7-mer) +2viw 2.05 2008 7.14 IC50=72nM // 2vin.pdf (D56) +2vot 1.95 2008 7.14 Ki=72nM // 2vjx.pdf (NHV) +2wou 2.30 2009 7.14 IC50=72nM // 2wot.pdf (ZZF) +3ddp 2.70 2008 7.14 IC50=0.072uM // 3ddp.pdf (RC8) +3f3v 2.60 2009 7.14 Kd=73nM // 3f3v.pdf (1BU) +3ffp 1.81 2009 7.14 Ki=72.5nM // 3ffp.pdf (LC1) +3n7o 1.80 2010 7.14 Ki=72nM // 3n7o.pdf (N7O) +4afe 2.60 2012 7.14 IC50=0.073uM // 4a4x.pdf (GGY) +4c1e 1.40 2014 7.14 IC50=0.072uM // 4c1c.pdf (MCO) +4fgx 1.59 2013 7.14 IC50=73nM // 4dv9.pdf (7-mer) +4hct 1.48 2012 7.14 IC50=0.073uM // 4hct.pdf (18R) +4ks4 2.50 2013 7.14 Ki=72nM // 4ks1.pdf (1SN) +4prj 2.80 2014 7.14 Ki=72nM // 4pqn.pdf (2VU) +4wov 1.80 2015 7.14 Ki=72nM // 4wov.pdf (3SM) +4xaq 2.21 2015 7.14 Ki=71.7nM // 4xaq.pdf (40F) +5d10 2.70 2015 7.14 IC50=0.072uM // 5d10.pdf (563) +5ehr 1.70 2016 7.14 Kd=73nM // 5ehr.pdf (5OD) +5i2z 2.30 2016 7.14 IC50=72nM // 5i0l.pdf (V24) +5my8 1.70 2017 7.14 Kd=72nM // 5mxx.pdf (RXZ) +5q1f 2.30 2017 7.14 IC50=0.0725uM // 5q0i.pdf (9NJ) +5u7o 3.03 2017 7.14 Kd=73nM // 5u7m.pdf (83J) +5uir 2.64 2017 7.14 IC50=71.9nM // 5uiq.pdf (8BY) +5ur5 1.93 2017 7.14 IC50=72nM // 5ur5.pdf (8KP) +6epz 1.80 2018 7.14 Kd=0.072uM // 6epy.pdf (MLB) +6fng 1.04 2018 7.14 Kd=73nM // 6fnf.pdf (DWT) +6g2n 1.40 2018 7.14 Ki=72.0nM // 6g2n.pdf (O84) +6h3q 1.31 2019 7.14 Ki=73.2nM // 6h3q.pdf (FMH) +6huq 3.00 2019 7.14 IC50=72nM // 6htb.pdf (GT5) +6uf0 1.96 2019 7.14 IC50=73nM // 6uf0.pdf (Q5V) +1dm2 2.10 2000 7.15 IC50=70nM // 1dm2.pdf (HMD) +1elb 2.10 1994 7.15 Ki=70nM // 1elb.pdf (0Z4) +1fch 2.20 2000 7.15 Kd=70nM // 1fch.pdf (5-mer) +1nzl 1.90 2003 7.15 Kd=0.07uM // 1nzl.pdf (8-mer) +1pxn 2.50 2004 7.15 Ki=0.07uM // 1pxn.pdf (CK6) +1xr9 1.79 2005 7.15 Kd=70nM // 1xr8.pdf (9-mer) +1z4u 2.80 2005 7.15 IC50=0.07uM // 1z4u.pdf (PH9) +1zog 2.30 2005 7.15 Ki=70nM // 1zog.pdf (K37) +2bba 1.65 2006 7.15 Kd=70nM // 2bba.pdf (15-mer) +2bxu 2.80 2006 7.15 Ki=70nM // 2bxu.pdf (C1D) +2fci NMR 2006 7.15 Kd=70nM // 2fci.pdf (14-mer) +2fqx 1.70 2006 7.15 Kd=71nM // 2fqx.pdf (GMP) +2hmh 2.00 2006 7.15 Kd=70nM // 2hmh.pdf (11-mer) +2hzi 1.70 2007 7.15 IC50=70nM // 2hyy.pdf (JIN) +2ovq 2.60 2007 7.15 Kd=70nM // 2ovp.pdf (12-mer) +2p8h 1.80 2007 7.15 IC50=71nM // 2p8h.pdf (MY9) +2qnn 1.48 2008 7.15 Ki=0.07uM // 2pqz.pdf (QN1) +2r3n 1.63 2008 7.15 IC50=70nM // 2r3f.pdf (SCZ) +2wfj 0.75 2009 7.15 Kd=70nM // 2wfj.pdf (11-mer) +3arp 1.55 2011 7.15 Kd=0.07uM // 3arp.pdf (DEQ) +3c49 2.80 2008 7.15 Kd=0.07uM // 3c49.pdf (KU8) +3ff6 3.19 2009 7.15 IC50=0.07uM // 3ff6.pdf (RCP) +3fql 1.80 2009 7.15 Kd=71nM // 3fqk.pdf (79Z) +3h9o 2.30 2009 7.15 IC50=70nM // 3h9o.pdf (9BD) +3hp5 2.30 2009 7.15 IC50=0.07uM // 3hp2.pdf (52P) +3n9r 1.80 2010 7.15 Ki=70nM // 3n9r.pdf (TD3) +3o86 1.60 2010 7.15 Ki=70nM // 3o86.pdf (BSF) +3oki 2.00 2010 7.15 IC50=70nM // 3okh.pdf (OKI) +3qtu 1.82 2012 7.15 IC50=0.07uM // 3qqk.pdf (X44) +3qtx 1.95 2012 7.15 IC50=0.07uM // 3qqk.pdf (X43) +3rpv 1.80 2012 7.15 IC50=0.07uM // 3qqk.pdf (26Z) +3rt6 2.84 2011 7.15 Ki=70nM // 3rt6.pdf (FWD) +3tv8 2.64 2012 7.15 IC50=0.07uM // 3tv8.pdf (DGJ) +3uli 2.00 2013 7.15 IC50=70nM // 3uli.pdf (1N3) +3ur0 2.45 2012 7.15 IC50=70nM // 3upf.pdf (SVR) +4a9t 2.70 2012 7.15 IC50=70nM // 4a9r.pdf (A9T) +4btw 2.80 2013 7.15 IC50=0.071uM // 4btw.pdf (JW7) +4c1t 2.39 2013 7.15 Kd=70.8nM // 4c1t.pdf (4-mer) +4eej 1.50 2012 7.15 Kd=70nM // 4ede.pdf (RET) +4fr3 1.90 2013 7.15 Kd=0.07uM // 3ux0.pdf (6-mer) +4gs6 2.20 2013 7.15 Ki=0.071uM // 4gs6.pdf (1FM) +4jfz 1.75 2013 7.15 Kd=71nM // 4jfx.pdf (12-mer) +4ko8 1.98 2013 7.15 Kd=0.07uM // 4kln.pdf (AGS) +4l10 1.70 2013 7.15 IC50=71nM // 4bs4.pdf (A63) +4lwe 1.50 2014 7.15 IC50=0.07uM // 4lwe.pdf (FJ2) +4no8 2.70 2014 7.15 IC50=70nM // 4nnn.pdf (2LV) +4pct 2.10 2014 7.15 Ki=70nM // 4pcs.pdf (H76) +4prg 2.90 1999 7.15 Ki=70nM // 4prg.pdf (072) +4qp9 2.00 2015 7.15 IC50=0.071uM // 4qp1.pdf (35X) +4ran 2.55 2015 7.15 Ki=0.07uM // 4rab.pdf (3L6) +4xt2 1.70 2015 7.15 Kd=70nM // 4xt2.pdf (43L) +4y6m 2.27 2015 7.15 IC50=0.07uM // 4y6m.pdf (48Q) +5al5 2.05 2015 7.15 IC50=71nM // 5aku.pdf (JL9) +5ct7 3.17 2015 7.15 IC50=0.070uM // 5ct7.pdf (55J) +5enm 1.98 2016 7.15 IC50=70nM // 5enk.pdf (5QU) +5fi2 2.50 2016 7.15 IC50=70nM // 5fi2.pdf (5XX) +5hvs 1.75 2016 7.15 Kd=0.071uM // 5hvs.pdf (65V) +5ijp 2.75 2016 7.15 Kd=0.07uM // 5ijj.pdf (I6P) +5kzp 2.26 2017 7.15 Kd=70nM // 5kzp.pdf (15-mer) +5mts 2.60 2017 7.15 IC50=70nM // 5mts.pdf (XKA) +5nqr 2.20 2018 7.15 IC50=70nM // 5nqr.pdf (958) +5w4v 2.65 2017 7.15 Kd=70nM // 5w4r.pdf (9WA) +5xih 2.20 2018 7.15 IC50=70nM // 5xig.pdf (86U) +6afr 2.00 2018 7.15 IC50=70nM // 6afr.pdf (9E3) +6f3e 2.67 2018 7.15 IC50=0.070uM // 6f3d.pdf (CJQ) +6fcj 2.49 2019 7.15 Kd=71.1nM // 6fcj.pdf (D4W) +6fgy 1.54 2018 7.15 IC50=70nM // 6fgy.pdf (D9W) +6jn6 1.60 2019 7.15 Ki=0.07uM // 6j8q.pdf (BY0) +6mku 1.73 2019 7.15 Kd=70nM // 6mku.pdf (ARG) +6nfh 1.40 2019 7.15 Kd=0.07uM // 6nfh.pdf (KLM) +6pys 2.19 2019 7.15 IC50=70nM // 6pyr.pdf (P5J) +6qr7 2.03 2019 7.15 Kd=70nM // 6qr7.pdf (JEK) +6qsz 2.50 2019 7.15 Kd=0.07uM // 6qsz.pdf (16-mer) +6qyp 2.20 2019 7.15 Kd=0.070uM // 6qxj.pdf (JL5) +6rr0 2.18 2019 7.15 Kd=0.07uM // 6qsz.pdf (12-mer) +6sfk 1.80 2019 7.15 IC50=0.071uM // 6sfi.pdf (LB8) +1epp 1.90 1994 7.16 Ki=69nM // 1epp.pdf (1Z1) +1f0u 1.90 2000 7.16 Ki=69nM // 1f0u.pdf (RPR) +1oi9 2.10 2004 7.16 IC50=69nM // 1oi9.pdf (N20) +1xuo 1.80 2005 7.16 IC50=69nM // 1xuo.pdf (LA1) +2wuu 1.42 2009 7.16 IC50=68.7nM // 2wuu.pdf (NHW) +2xe4 1.65 2010 7.16 Ki=69nM // 2xe4.pdf (4-mer) +2ycr 2.20 2011 7.16 IC50=69.60nM // 2xk9.pdf (HCW) +3ewh 1.60 2009 7.16 IC50=69nM // 3da6.pdf (K11) +3f3d 2.30 2008 7.16 Kd=69nM // 3f3d.pdf (MET) +4ajn 2.10 2012 7.16 Kd=0.069uM // 4aj1.pdf (88V) +4bg6 2.30 2013 7.16 Kd=0.069uM // 4bg6.pdf (10-mer) +4fc0 2.95 2014 7.16 IC50=69nM // 4fc0.pdf (0T2) +4hvi 2.40 2013 7.16 IC50=68.9nM // 4hvd.pdf (19S) +4iva 1.50 2013 7.16 Ki=68.4nM // 4iva.pdf (1J5) +4o9w 1.69 2014 7.16 Kd=69.91nM // 4o9w.pdf (6-mer) +4qgf 1.83 2014 7.16 IC50=69nM // 4qg7.pdf (32B) +4y6p 1.90 2015 7.16 IC50=0.069uM // 4y67.pdf (R77) +5t1u 1.78 2017 7.16 IC50=0.069uM // 5t1u.pdf (P6U) +5ukj 2.80 2017 7.16 Kd=0.069uM // 5uk8.pdf (3K6) +6awp 3.80 2017 7.16 Kd=69nM // 6awn.pdf (FVX) +6ay5 1.44 2018 7.16 IC50=69nM // 5w0e.pdf (C3V) +6c5j 2.29 2019 7.16 Kd=68.5nM // 6c5h.pdf (PSBP) +6c5k 1.75 2019 7.16 Kd=68.5nM // 6c5h.pdf (PSBP) +6do5 2.50 2018 7.16 IC50=0.0695uM // 6do3.pdf (6-mer) +6f3g 2.37 2018 7.16 IC50=0.069uM // 6f3d.pdf (CJN) +6u5y 1.53 2019 7.16 Kd=0.069uM // 6u5m.pdf (Q0M) +1g36 1.90 2001 7.17 Ki=67nM // 1g36.pdf (R11) +1o2h 1.77 2003 7.17 Ki=0.068uM // 1o2h.pdf (CR3) +1p02 2.00 1990 7.17 Ki=67nM // 1p02.pdf (5-mer) +1rs4 2.70 2004 7.17 IC50=0.068uM // 1rs4.pdf (45P) +2a8h 2.30 2006 7.17 IC50=67nM // 2a8h.pdf (4NH) +2bdf 2.10 2006 7.17 IC50=0.067uM // 2bdf.pdf (24A) +2doo 2.43 2006 7.17 Kd=67nM // 2doo.pdf (C4H) +2evo 1.70 2006 7.17 IC50=0.067uM // 2evo.pdf (CT0) +2i6b 2.30 2007 7.17 Kd=68nM // 2i6a.pdf (89I) +2jk7 2.82 2008 7.17 Ki=67nM // 2jk7.pdf (BI6) +2o22 NMR 2007 7.17 Ki=67nM // 2o1y.pdf (LIU) +2p2h 1.95 2007 7.17 IC50=68nM // 2p2h.pdf (994) +3el4 2.00 2009 7.17 Kd=67.4nM // 3ekp.pdf (ROC) +3rl3 1.42 2011 7.17 IC50=67nM // 3rl3.pdf (5GP) +3s2p 2.30 2011 7.17 IC50=68nM // 3s2p.pdf (PMU) +3tsk 2.00 2012 7.17 Kd=67nM // 3ts4.pdf (QEG) +3zpq 2.80 2013 7.17 Ki=67.6nM // 3zpq.pdf (XF5) +4e1n 2.00 2012 7.17 IC50=67nM // 4e1m.pdf (TQX) +4i06 1.80 2013 7.17 IC50=67nM // 4hww.pdf (X8A) +4i9h 2.17 2013 7.17 Kd=0.068uM // 4i8x.pdf (1E4) +4l0b 1.80 2013 7.17 IC50=67nM // 4bs4.pdf (1UT) +4nks 2.50 2013 7.17 Kd=67.9nM // 4nks.pdf (2M2) +4o0x 2.48 2014 7.17 Ki=68nM // 4o0r.pdf (2OQ) +4zur 1.13 2015 7.17 IC50=0.068uM // 4zum.pdf (7XA) +4zyw 2.05 2016 7.17 Ki=68nM // 4zyt.pdf (G94) +4zyz 1.60 2016 7.17 Ki=67nM // 4zyt.pdf (3YD) +5aep 1.95 2015 7.17 IC50=0.068uM // 5aep.pdf (QUP) +5bv3 2.25 2015 7.17 Kd=68nM // 5bv3.pdf (M7G) +5gtr 2.80 2017 7.17 Kd=67nM // 5gs4.pdf (10-mer) +5h9p 2.04 2016 7.17 Kd=0.068uM // 4y24.pdf (TD2) +5jmp 1.70 2016 7.17 IC50=0.067uM // 5jaz.pdf (LC7) +5q18 1.90 2017 7.17 IC50=0.0675uM // 5q0i.pdf (9MY) +5tks 1.55 2017 7.17 Ki=68nM // 5tks.pdf (7DL) +5u28 1.80 2017 7.17 Kd=67nM // 5u28.pdf (82V) +5v0n 2.16 2017 7.17 Ki=67.1nM // 5v0n.pdf (8W4) +5yjo 2.14 2018 7.17 IC50=67nM // 5yjo.pdf (8W0) +6dcz 2.89 2018 7.17 IC50=0.068uM // 6dcy.pdf (G5Y) +6eg9 2.41 2019 7.17 IC50=66.9nM // 6eg9.pdf (0LI) +6g2l 1.48 2018 7.17 Ki=68nM // 6g2l.pdf (EJ8) +6h52 2.14 2019 7.17 IC50=0.068uM // 6h4o.pdf (FQN) +6hhh 2.70 2019 7.17 Ki=67.1nM // 6hhh.pdf (G4Q) +6hlx 1.65 2018 7.17 Kd=67nM // 6hlx.pdf (G9Z) +6htg 1.94 2018 7.17 Kd=67nM // 6hqy.pdf (T61) +6ijh 2.60 2019 7.17 IC50=68nM // 6ijh.pdf (AEO) +6mdb 2.34 2019 7.17 IC50=0.067uM // 6md7.pdf (JE1) +6npt 2.19 2019 7.17 IC50=68.3nM // 6npt.pdf (KWY) +6p9e 2.00 2019 7.17 Kd=67.6nM // 6p9e.pdf (O6D) +6pvx 1.55 2019 7.17 Ki=0.068uM // 6pvu.pdf (U5F) +2a4g 2.50 2006 7.18 Ki=0.066uM // 2a4g.pdf (UNH) +2a4q 2.45 2006 7.18 Ki=0.066uM // 2a4q.pdf (FNH) +2q63 2.20 2008 7.18 Kd=66nM // 2pym.pdf (1UN) +2r4b 2.40 2008 7.18 IC50=66nM // 2r4b.pdf (GW7) +2xj2 2.20 2011 7.18 Kd=66nM // 2xix.pdf (985) +3bl9 1.80 2008 7.18 IC50=66nM // 3bl7.pdf (DD2) +3i7b 1.99 2010 7.18 IC50=0.066uM // 3i7b.pdf (BK1) +3igg 1.80 2009 7.18 IC50=66.5nM // 3ig7.pdf (EFQ) +3jsw 2.30 2009 7.18 IC50=66nM // 3jsi.pdf (JAR) +3w2q 2.20 2013 7.18 IC50=66nM // 3w2q.pdf (HKI) +4ca4 2.84 2014 7.18 Kd=65.5nM // 4ca4.pdf (KGM) +4l0t 2.10 2013 7.18 IC50=66nM // 4bs4.pdf (1V0) +4mzh 2.20 2014 7.18 Kd=66nM // 4mzf.pdf (9-mer) +4q9m 2.06 2014 7.18 Kd=66nM // 4q9m.pdf (2ZW) +4rj5 3.10 2014 7.18 Ki=66nM // 4rj3.pdf (3QY) +5t35 2.70 2017 7.18 Kd=66nM // 5t35.pdf (759) +5u7i 2.00 2017 7.18 IC50=66.6nM // 5u7d.pdf (7XS) +5v7i 2.47 2017 7.18 IC50=66nM // 5v7i.pdf (8Z1) +5wex 1.26 2017 7.18 Ki=66.3nM // 5uln.pdf (8JS) +5wg5 3.10 2017 7.18 IC50=0.066uM // 5wg3.pdf (ZSO) +5zdp 2.71 2019 7.18 Kd=66.62nM // 5zdp.pdf (9AU) +6e5l 1.17 2019 7.18 Ki=66.7nM // 6e5l.pdf (HVD) +6e7s 2.72 2019 7.18 Kd=66.3nM // 6e7s.pdf (HZ4) +7lpr 2.05 1993 7.18 Ki=66nM // 7lpr.pdf (5-mer) +1fcx 1.47 2000 7.19 Kd=64nM // 1fcx.pdf (184) +1gi4 1.37 2002 7.19 Ki=0.065uM // 1gi4.pdf (122) +1hsl 1.89 1994 7.19 Kd=0.064uM // 1hsl.pdf (HIS) +1idg NMR 2001 7.19 Kd=65nM // 1idg.pdf (19-mer) +1los 1.90 2002 7.19 Ki=64nM // 1los.pdf (UP6) +1lxh NMR 2002 7.19 Kd=65nM // 1lxg.pdf (19-mer) +1me3 1.20 2002 7.19 Ki=64.6nM // 1me3.pdf (P10) +1me7 2.15 2003 7.19 Ki=65nM // 1me7.pdf (RVP) +1me8 1.90 2003 7.19 Ki=65nM // 1me8.pdf (RVP) +1nu1 3.20 2003 7.19 Kd=64nM // 1ntk.pdf (QNO) +1nxy 1.60 2003 7.19 Ki=64nM // 1nxy.pdf (SM2) +1oiy 2.40 2004 7.19 IC50=64nM // 1oiy.pdf (N41) +1q7a 1.60 2004 7.19 Kd=64nM // 1q7a.pdf (OPB) +1w83 2.50 2005 7.19 IC50=0.065uM // 1w83.pdf (L11) +1z9y 1.66 2006 7.19 Ki=65nM // 1z9y.pdf (FUN) +2azb 2.03 2006 7.19 IC50=64nM // 2azb.pdf (3TL) +2cmb 1.70 2006 7.19 IC50=65nM // 2cmb.pdf (F17) +2j4z 2.00 2006 7.19 IC50=65nM // 2j4z.pdf (626) +2j7h 1.95 2006 7.19 Kd=65nM // 2j7h.pdf (AZF) +2rip 2.90 2008 7.19 IC50=65nM // 2rip.pdf (34Q) +2vew 2.00 2007 7.19 IC50=64nM // 2veu.pdf (IZ3) +3arf 2.90 2011 7.19 Kd=64nM // 3arb.pdf (DB3) +3avz 2.46 2011 7.19 IC50=65nM // 3atw.pdf (6-mer) +3f19 1.13 2008 7.19 Kd=65.1nM // 3f15.pdf (HS6) +3f7b 2.05 2009 7.19 IC50=64nM // 3f7b.pdf (AG5) +3f7z 2.40 2009 7.19 IC50=65nM // 3f7z.pdf (34O) +3gdt 1.60 2009 7.19 Ki=64nM // 3gdt.pdf (UP6) +3ips 2.26 2010 7.19 Ki=64nM // 3ipq.pdf (O90) +3nsn 2.10 2010 7.19 Ki=65nM // 3nsn.pdf (TMX-CTO) +3o0j 1.95 2011 7.19 Ki=65nM // 3o0j.pdf (3OJ) +3qsd 1.30 2011 7.19 IC50=63.9nM // 3qsd.pdf (074) +3zqi 1.50 2011 7.19 Kd=64nM // 3zqf.pdf (16-mer) +4app 2.20 2012 7.19 Ki=0.064uM // 4app.pdf (N53) +4ega 2.70 2012 7.19 IC50=65nM // 4eg1.pdf (0P8) +4ehg 3.50 2013 7.19 IC50=64nM // 4ehe.pdf (RI9) +4jk6 2.20 2013 7.19 Ki=0.064uM // 4jk5.pdf (18-mer) +4obq 2.19 2014 7.19 IC50=65nM // 4obo.pdf (2QT) +4p90 2.49 2014 7.19 IC50=64nM // 4p90.pdf (2K0) +4py1 2.16 2014 7.19 IC50=64nM // 4py1.pdf (2YK) +4qy8 1.35 2015 7.19 Kd=64nM // 4qxt.pdf (19-mer) +4rwk 2.98 2015 7.19 Kd=64nM // 4rwj.pdf (66T) +4zx3 2.00 2016 7.19 Ki=0.065uM // 4zw3.pdf (4TK) +5am7 1.96 2015 7.19 Kd=64.5nM // 5am6.pdf (38O) +5c8m 2.90 2015 7.19 Ki=64nM // 5c8k.pdf (4YW) +5dde 1.78 2015 7.19 IC50=65nM // 5dd9.pdf (5A0) +5e88 1.60 2016 7.19 Kd=0.065uM // 5e88.pdf (5KT) +5ha1 1.35 2016 7.19 Kd=64.1nM // 5h8t.pdf (RNE) +5hoa 2.14 2016 7.19 IC50=64nM // 5hlw.pdf (63K) +5jf1 2.00 2016 7.19 Ki=64nM // 5jez.pdf (BB2) +5jf4 2.40 2016 7.19 Ki=65nM // 5jez.pdf (6JT) +5kjm 2.19 2016 7.19 IC50=0.065uM // 5kjk.pdf (6TM) +5nge 2.35 2017 7.19 Kd=65nM // 5nge.pdf (8WK) +5t9z 1.40 2017 7.19 Kd=64nM // 5t9u.pdf (78R) +5u94 2.20 2017 7.19 Ki=64nM // 5u94.pdf (G93) +5w5u 2.46 2017 7.19 Kd=64nM // 5w5s.pdf (12-mer) +5wh5 1.80 2018 7.19 IC50=65nM // 5wh5.pdf (R91) +6c7x 1.50 2018 7.19 Ki=65.2nM // 6c7w.pdf (EO7) +6ndl 2.00 2019 7.19 Ki=0.065uM // 6ndl.pdf (BQX) +6oi9 2.06 2019 7.19 IC50=64nM // 6oi8.pdf (MQM) +1s50 1.65 2005 7.20 Ki=0.063uM // 1s50.pdf (GLU) +1xqc 2.05 2005 7.20 IC50=63nM // 1xqc.pdf (AEJ) +2g8n 2.15 2006 7.20 Ki=63nM // 2g8n.pdf (F83) +2nsx 2.11 2006 7.20 IC50=0.063uM // 2nsx.pdf (IFM) +2pow 1.75 2007 7.20 Ki=63nM // 2pou.pdf (I7C) +2pqb 1.80 2008 7.20 Kd=63nM // 2pq9.pdf (GG9) +2xii 1.80 2010 7.20 Kd=63.3nM // 2xib.pdf (TA9) +3c79 2.48 2008 7.20 Kd=63nM // 3c79.pdf (IM4) +3eov 2.60 2008 7.20 Kd=63nM // 3eov.pdf (11-mer) +3hdn 3.10 2009 7.20 IC50=63nM // 3hdm.pdf (GMG) +3ig7 1.80 2009 7.20 IC50=63nM // 3ig7.pdf (EFP) +3k2f 1.98 2009 7.20 Ki=63nM // 3k2f.pdf (NKX) +3lzb 2.70 2011 7.20 IC50=63nM // 3lzb.pdf (ITI) +3mz6 2.00 2010 7.20 Ki=63nM // 3mz3.pdf (B3N) +3qcx 2.30 2011 7.20 IC50=63nM // 3qcq.pdf (3Q2) +4ark 2.60 2013 7.20 IC50=63nM // 4ark.pdf (M3K) +4f64 2.05 2012 7.20 IC50=63.1nM // 4f63.pdf (0S8) +4g8n 2.30 2012 7.20 Kd=63nM // 4g8m.pdf (G8M) +4igr 2.65 2013 7.20 Kd=63nM // 4igr.pdf (3ZA) +4msk 2.30 2013 7.20 IC50=63nM // 4msg.pdf (2C8) +4umn 1.99 2014 7.20 Kd=63.13nM // 4umn.pdf (13-mer) +5i43 1.95 2016 7.20 IC50=63nM // 5i0l.pdf (67M) +5jf5 1.80 2016 7.20 Ki=63nM // 5jez.pdf (7JT) +6c3e 2.60 2018 7.20 Ki=63.1nM // 6c3e.pdf (EJY) +6cn8 1.40 2019 7.20 Kd=63.4nM // 6cn8.pdf (7-mer) +6ffg 1.59 2019 7.20 IC50=63.1nM // 6ffe.pdf (D7B) +6ffs 1.86 2018 7.20 IC50=0.063uM // 6ffn.pdf (D8E) +1gsz 2.80 2003 7.21 IC50=61nM // 1gsz.pdf (R71) +1wun 2.40 2005 7.21 IC50=62nM // 1wun.pdf (P5B) +2pl0 2.80 2007 7.21 Kd=0.062uM // 2pl0.pdf (STI) +2q9m 2.05 2007 7.21 IC50=62nM // 2q9m.pdf (LK7) +2wo9 1.70 2009 7.21 IC50=62nM // 2wo8.pdf (068) +2x9f 1.75 2010 7.21 IC50=61nM // 2x9f.pdf (X9F) +2yek 1.98 2011 7.21 Kd=61.3nM // 2yek.pdf (EAM) +3br9 2.30 2008 7.21 IC50=0.062uM // 3br9.pdf (DEY) +3chr 2.20 2008 7.21 IC50=61nM // 3cho.pdf (4BS) +3f1a 1.25 2008 7.21 Kd=61.1nM // 3f15.pdf (HS7) +3gyn 2.15 2009 7.21 IC50=0.061uM // 3gyn.pdf (B42) +3if7 1.60 2010 7.21 Kd=61nM // 3if7.pdf (SPU) +3kga 2.55 2010 7.21 IC50=61nM // 3kga.pdf (LX9) +3odl 2.31 2011 7.21 Kd=61nM // 3odi.pdf (11-mer) +3s77 1.86 2011 7.21 Kd=61nM // 3s71.pdf (EVI) +3v7t 2.09 2012 7.21 Ki=62nM // 3v7t.pdf (0GX) +4a9s 2.66 2012 7.21 IC50=61nM // 4a9r.pdf (RU9) +4av5 1.40 2012 7.21 Kd=61.0nM // 4auy.pdf (FYZ) +4b73 2.50 2012 7.21 Kd=0.062uM // 4b6e.pdf (4VA) +4hw7 2.90 2013 7.21 IC50=0.062uM // 4hvs.pdf (64M) +4jmx 2.55 2013 7.21 Kd=62.1nM // 4jmx.pdf (IM2) +4mbj 3.60 2013 7.21 IC50=61nM // 4mbj.pdf (DFS) +4wz8 2.23 2014 7.21 IC50=62nM // 4wz8.pdf (3W7) +4za0 2.31 2016 7.21 IC50=62.3nM // 4za0.pdf (PAH) +5bwc 2.45 2015 7.21 Ki=0.061uM // 5bwb.pdf (HBP) +5g11 2.48 2016 7.21 IC50=62nM // 5g11.pdf (7H1) +5hzn 2.20 2016 7.21 IC50=0.061uM // 5hhw.pdf (66A) +5i80 1.45 2016 7.21 Kd=62nM // 5i1q.pdf (67B) +5jf6 1.70 2016 7.21 Ki=62nM // 5jez.pdf (BB4) +5kly 1.30 2017 7.21 Kd=0.061uM // 5kly.pdf (6UR) +5ljj 3.00 2016 7.21 Kd=62nM // 5ljj.pdf (AD5) +5q0s 2.50 2017 7.21 IC50=0.062uM // 5q0i.pdf (9LJ) +5zg3 1.65 2019 7.21 Ki=0.061uM // 5zg0.pdf (9C6) +5zyj 1.90 2019 7.21 Kd=0.061uM // 5zyj.pdf (9ML) +1fvt 2.20 2001 7.22 IC50=60nM // 1fvt.pdf (106) +1gvx 1.00 2002 7.22 Ki=60nM // 1gvx.pdf (6-mer) +1lan 1.90 1995 7.22 Ki=60nM // 1lan.pdf (LEU) +1ll4 2.80 2002 7.22 Ki=60nM // 1ll4.pdf (3-mer) +1pxm 2.53 2004 7.22 Ki=0.06uM // 1pxm.pdf (CK5) +1py2 2.80 2004 7.22 IC50=0.06uM // 1py2.pdf (FRH) +1sw2 2.10 2004 7.22 Kd=60nM // 1sw2.pdf (BET) +1uk1 3.00 2004 7.22 IC50=60nM // 1uk1.pdf (FRQ) +2ci9 1.50 2006 7.22 Kd=60nM // 2ci9.pdf (12-mer) +2epn 1.61 2008 7.22 Ki=60nM // 2epn.pdf (NGT) +2er6 2.00 1991 7.22 Ki=60nM // 2er6.pdf (7-mer) +2fo4 2.70 2006 7.22 Kd=60nM // 2fo4.pdf (8-mer) +2fv9 2.02 2006 7.22 IC50=60nM // 2ddf.pdf (002) +2h6t 1.90 2007 7.22 Ki=60nM // 2h6t.pdf (6-mer) +2hnc 1.55 2006 7.22 Ki=60nM // 2hnc.pdf (1SA) +2q3z 2.00 2007 7.22 Ki=60nM // 2q3z.pdf (7-mer) +2r7b 2.70 2008 7.22 IC50=0.06uM // 2r7b.pdf (253) +2rkn 1.60 2008 7.22 Kd=0.06uM // 2rkn.pdf (LP3) +2xng 2.60 2010 7.22 IC50=0.060uM // 2xne.pdf (A0H) +3csl 2.70 2009 7.22 Kd=0.06uM // 3csl.pdf (HEM) +3cy2 2.01 2008 7.22 IC50=60nM // 3cxw.pdf (MB9) +3cyu 1.70 2008 7.22 Kd=60nM // 3cyu.pdf (0CR) +3cyz 1.80 2009 7.22 Kd=60.0nM // 3cyz.pdf (9OD) +3dzt 1.80 2009 7.22 Kd=60.2nM // 3dye.pdf (EAH) +3hu2 2.85 2010 7.22 Kd=0.06uM // 3hu1.pdf (AGS) +3in3 2.00 2010 7.22 IC50=0.06uM // 3in3.pdf (472) +3k99 2.10 2010 7.22 Ki=60nM // 3k97.pdf (PFT) +3m35 2.20 2010 7.22 Ki=60nM // 3m35.pdf (M35) +3m96 1.40 2011 7.22 Kd=60nM // 3m96.pdf (E38) +3ma3 2.30 2010 7.22 IC50=60nM // 3ma3.pdf (01I) +3pcj 2.13 1998 7.22 Kd=0.06uM // 3pcj.pdf (INO) +3q8d 2.30 2011 7.22 Kd=0.06uM // 3q8d.pdf (10-mer) +3qem 3.00 2011 7.22 Kd=60nM // 3qel.pdf (QEM) +3uz5 1.90 2012 7.22 Ki=0.06uM // 3uxd.pdf (0CU) +3zov 2.10 2013 7.22 IC50=0.06uM // 3zkg.pdf (WZV) +4a9u 2.48 2012 7.22 IC50=60nM // 4a9r.pdf (A9U) +4ask 1.86 2012 7.22 IC50=60nM // 2xue.pdf (K0I) +4avg 2.20 2012 7.22 IC50=0.06uM // 4avg.pdf (SL6) +4cfe 3.02 2013 7.22 Kd=0.06uM // 4cfe.pdf (992) +4cra 1.80 2015 7.22 Ki=0.06uM // 4cr5.pdf (XJ8) +4gfm 2.30 2013 7.22 Ki=0.06uM // 4gfm.pdf (0X2) +4hxq 1.45 2013 7.22 IC50=60nM // 4hww.pdf (X8A) +4lte 2.71 2014 7.22 IC50=60nM // 4lte.pdf (5-mer) +4lyn 2.00 2013 7.22 IC50=0.06uM // 4lyn.pdf (1YG) +4nb6 2.85 2013 7.22 IC50=0.060uM // 4nb6.pdf (444) +4nxo 2.73 2015 7.22 IC50=0.06uM // 4ifh.pdf (2H7) +4o0y 2.20 2014 7.22 Ki=60nM // 4o0r.pdf (2OO) +4pis 2.10 2014 7.22 IC50=0.06uM // 4pid.pdf (3FU) +4qr5 1.41 2015 7.22 IC50=0.06uM // 4qr3.pdf (BNM) +4tmr 2.70 2015 7.22 IC50=60nM // 4tmr.pdf (99S) +4zy2 2.10 2016 7.22 Ki=0.060uM // 4zw3.pdf (4TL) +5a6a 2.69 2015 7.22 Ki=60.6nM // 5a69.pdf (NGT) +5aen 1.86 2015 7.22 IC50=0.06uM // 5aen.pdf (DP8) +5aph 1.54 2015 7.22 IC50=0.06uM // 5aph.pdf (VYI) +5cw8 2.60 2016 7.22 Kd=60nM // 5cw8.pdf (55X) +5iw0 1.63 2016 7.22 Kd=0.06uM // 5isl.pdf (6EP) +5t4v 1.65 2017 7.22 IC50=60nM // 5t4u.pdf (N48) +5tfx 1.50 2017 7.22 Ki=60.9nM // 5tfx.pdf (7B1) +5v3o 3.20 2017 7.22 IC50=60nM // 5v3o.pdf (8W7) +5wb3 2.20 2018 7.22 Ki=0.06uM // 5w44.pdf (GYA) +5we9 1.80 2017 7.22 Ki=0.06uM // 5w3i.pdf (GY7) +6akw 2.20 2019 7.22 IC50=0.06uM // 6akw.pdf (8S3) +6b30 2.69 2018 7.22 IC50=60nM // 6b30.pdf (CFG) +6bh1 1.93 2018 7.22 Kd=0.06uM // 6bgu.pdf (DQG) +6bu1 1.58 2018 7.22 IC50=0.06uM // 6apz.pdf (E9S) +6cje 3.36 2018 7.22 IC50=0.06uM // 6cj5.pdf (F4A) +6dvo 1.98 2018 7.22 IC50=60nM // 6dvl.pdf (HBV) +6k3l 2.09 2019 7.22 Kd=60.1nM // 6k3l.pdf (3NG) +6qef 1.79 2019 7.22 IC50=0.06uM // 6qef.pdf (HZW) +1h37 2.80 2003 7.23 IC50=59nM // 1h37.pdf (R02) +1y91 2.15 2005 7.23 IC50=0.059uM // 1y91.pdf (CT9) +2cnh 1.80 2006 7.23 IC50=59nM // 2cnh.pdf (IZB) +3f8e 2.00 2009 7.23 Ki=59nM // 3f8e.pdf (TE1) +3n4l 2.70 2010 7.23 IC50=59nM // 3n4l.pdf (842) +4a4x 2.40 2012 7.23 IC50=0.059uM // 4a4x.pdf (JUP) +4avh 2.10 2012 7.23 Kd=59.5nM // 4auy.pdf (FK9) +4djx 1.50 2012 7.23 Ki=59nM // 4dju.pdf (0KQ) +4dt6 2.60 2012 7.23 IC50=59nM // 4dt6.pdf (6LI) +4lxd 1.90 2013 7.23 Ki=59nM // 4lvt.pdf (1XV) +4pyy 1.75 2015 7.23 Kd=59nM // 4pyx.pdf (V14) +5e2m 1.41 2016 7.23 Kd=59nM // 5dog.pdf (V14) +5if6 2.50 2017 7.23 Kd=59nM // 5ier.pdf (3QZ) +5j9f 2.10 2016 7.23 Ki=59nM // 5izq.pdf (83A) +5kre 2.00 2016 7.23 IC50=0.059uM // 5kre.pdf (6WG) +5tq5 2.30 2017 7.23 IC50=58.8nM // 5tq3.pdf (7GX) +5uwf 1.87 2017 7.23 IC50=0.059uM // 5uoy.pdf (8Q7) +5ywy 3.20 2018 7.23 Kd=59nM // 5yhl.pdf (7UR) +6g1v 1.82 2018 7.23 IC50=59.2nM // 6g1u.pdf (E1N) +6h13 2.80 2019 7.23 Ki=58.6nM // 6h13.pdf (FJN) +6iyw 1.60 2019 7.23 Kd=58.8nM // 6iyv.pdf (IM2) +6s9w 2.30 2019 7.23 Ki=59nM // 6s9w.pdf (L1Z) +1db4 2.20 1999 7.24 IC50=0.057uM // 1db4.pdf (8IN) +1etz 2.60 2000 7.24 Kd=58nM // 1etz.pdf (GAS) +1g2l 1.90 2001 7.24 Ki=57nM // 1g2l.pdf (T87) +1oyt 1.67 2003 7.24 Ki=0.057uM // 1oyt.pdf (FSN) +1y4z 2.00 2005 7.24 Ki=57nM // 1y4z.pdf (PCI) +2gnl 2.60 2006 7.24 IC50=58nM // 2gnl.pdf (H52) +2obo 2.60 2007 7.24 Ki=57nM // 2obo.pdf (HUD) +2p33 2.40 2007 7.24 IC50=57nM // 2p33.pdf (J07) +2psv 1.75 2007 7.24 Ki=58nM // 2psu.pdf (MUV) +2wi7 2.50 2009 7.24 IC50=58nM // 2wi1.pdf (2KL) +3biz 2.20 2007 7.24 IC50=58nM // 3bi6.pdf (61E) +3cbs 2.00 1999 7.24 IC50=58nM // 3cbs.pdf (R12) +3dpe 1.60 2009 7.24 IC50=57nM // 3dng.pdf (AXB) +3dpf 2.10 2009 7.24 IC50=57nM // 3dng.pdf (AXB) +3f2a 1.90 2009 7.24 IC50=57nM // 3f2a.pdf (985) +3ikg 1.86 2009 7.24 Ki=0.057uM // 3ikd.pdf (J8Z) +3kec 2.05 2010 7.24 IC50=58nM // 3kec.pdf (3KE) +3mww 2.80 2010 7.24 IC50=57nM // 3mww.pdf (BIW) +3n3g 1.60 2010 7.24 Ki=58nM // 3n3g.pdf (93N) +3o84 2.10 2010 7.24 Kd=58nM // 3o82.pdf (HTJ) +3o96 2.70 2010 7.24 IC50=58nM // 3o96.pdf (IQO) +3p3t 1.45 2011 7.24 Kd=57.91nM // 3p3r.pdf (3M3) +3qrk 2.30 2011 7.24 IC50=57nM // 3qri.pdf (9DP) +3uqr 3.06 2012 7.24 IC50=57.2nM // 3uqp.pdf (7-mer) +3w69 1.90 2013 7.24 IC50=58nM // 3w69.pdf (LTZ) +3wzk 2.30 2015 7.24 IC50=58nM // 3wzj.pdf (O23) +4azb 2.10 2013 7.24 Kd=57.69nM // 4az5.pdf (OAN) +4dwg 2.01 2013 7.24 IC50=58.0nM // 4dwb.pdf (0M8) +4fm7 1.56 2012 7.24 Kd=57nM // 4fm7.pdf (0UP) +4ha5 1.83 2012 7.24 Ki=58nM // 4h1e.pdf (13W) +4i32 2.30 2013 7.24 IC50=58nM // 4i31.pdf (17-mer) +4iq6 3.12 2013 7.24 Ki=58nM // 4iq6.pdf (IQ6) +4kn4 3.96 2013 7.24 IC50=57nM // 4kmu.pdf (1RL) +4mvx 2.55 2014 7.24 IC50=57nM // 4mvw.pdf (C13) +4o0z 2.05 2014 7.24 IC50=0.057uM // 4l4l.pdf (2RM) +4od9 1.90 2014 7.24 IC50=58nM // 4obz.pdf (2RZ) +4r75 1.28 2015 7.24 Kd=57nM // 4r73.pdf (S7P) +4uil 2.85 2015 7.24 Kd=58nM // 4uik.pdf (QI9) +4w5j 1.65 2014 7.24 Kd=57nM // 4w5j.pdf (AP5) +4y87 3.10 2015 7.24 IC50=58nM // 4y86.pdf (49E) +4ybs 1.83 2015 7.24 IC50=0.057uM // 4yab.pdf (4BK) +4yxu 1.08 2016 7.24 Kd=57.4nM // 4yx4.pdf (4JE) +5ad1 1.32 2016 7.24 Kd=58nM // 5a5d.pdf (8LC) +5dh4 2.20 2016 7.24 Ki=58nM // 5dh4.pdf (5AV) +5dyy 2.65 2017 7.24 IC50=56.9nM // 5dyt.pdf (5HH) +5j7f 2.00 2017 7.24 IC50=0.058uM // 5j7f.pdf (6GG) +5j7g 1.85 2017 7.24 IC50=0.058uM // 5j7f.pdf (6GG) +5j9y 2.80 2016 7.24 Ki=58nM // 5j9y.pdf (6HL) +5nxw 1.10 2018 7.24 Ki=57.4nM // 5nxg.pdf (RA9) +5q0w 1.90 2017 7.24 IC50=0.058uM // 5q0i.pdf (9LV) +5t1t 2.34 2017 7.24 IC50=58nM // 5t1s.pdf (76P) +5tv1 2.40 2017 7.24 Kd=57nM // 5tv1.pdf (IHP) +5vsd 1.85 2017 7.24 Kd=57nM // 5vsc.pdf (9HJ) +5xmx 2.00 2018 7.24 Kd=57nM // 5xmx.pdf (89L) +6cki 2.95 2018 7.24 IC50=57nM // 6cj5.pdf (FZJ) +6df2 2.60 2018 7.24 Kd=57.2nM // 6dez.pdf (3-mer) +6g3q 1.01 2018 7.24 Ki=57.9nM // 6g3q.pdf (FO9) +6hmy 1.60 2019 7.24 Kd=57.7nM // 6hmy.pdf (6-mer) +6jb0 1.63 2019 7.24 Kd=0.058uM // 6j9w.pdf (TRE) +6qc0 3.50 2019 7.24 Kd=57nM // 6qc0.pdf (14-mer) +1ezf 2.15 2000 7.25 IC50=56nM // 1ezf.pdf (IN0) +1jet 1.20 1997 7.25 Kd=56nM // 1jet.pdf (3-mer) +1u59 2.30 2004 7.25 IC50=55.8nM // 1u59.pdf (STU) +1y2h 2.40 2005 7.25 IC50=0.056uM // 1y2h.pdf (6DE) +2ces 2.15 2006 7.25 Kd=56nM // 2ces.pdf (GIM) +2gbg 3.00 2006 7.25 Ki=56nM // 2gbg.pdf (1AD) +2ole 2.40 2008 7.25 Ki=56.2nM // 2ole.pdf (KR2) +2qbw 1.80 2008 7.25 Kd=56nM // 2qbw.pdf (8-mer) +3gcs 2.10 2009 7.25 Kd=56nM // 3gcp.pdf (BAX) +3mhl 1.90 2010 7.25 Kd=0.056uM // 3mhl.pdf (J71) +3p3r 1.25 2011 7.25 Kd=56.05nM // 3p3r.pdf (3M1) +3ua9 2.15 2012 7.25 IC50=56nM // 3u9y.pdf (IWR) +4gk3 1.90 2013 7.25 IC50=56nM // 4gk2.pdf (L87) +4og8 1.53 2014 7.25 IC50=56nM // 4og3.pdf (2SF) +4xx3 2.40 2015 7.25 Ki=56nM // 4xx3.pdf (70X) +5a6i 1.86 2016 7.25 Kd=56nM // 4d7b.pdf (TCW) +5eth 2.80 2016 7.25 IC50=0.056uM // 5ejv.pdf (5RT) +5ggz 2.02 2017 7.25 IC50=0.056uM // 5ggz.pdf (6TN) +5lvx 2.20 2017 7.25 IC50=56nM // 5lvx.pdf (7E4/79B) +5tts 2.34 2017 7.25 IC50=56nM // 5tts.pdf (7KU) +6cz3 1.80 2018 7.25 IC50=0.056uM // 6cz3.pdf (FLJ) +6db3 1.97 2018 7.25 IC50=56nM // 6da4.pdf (G54) +6kla 2.11 2019 7.25 IC50=56nM // 6kla.pdf (DJX) +6m9c 1.80 2018 7.25 Ki=56nM // 1ke1.pdf (3-mer) +6nrg 1.70 2019 7.25 IC50=56nM // 6nrf.pdf (KYY) +1dhi 1.90 1994 7.26 Kd=55nM // 1dhi.pdf (MTX) +1i72 2.00 2001 7.26 IC50=55nM // 1i72.pdf (MAO) +1mrx 2.00 2003 7.26 Kd=55nM // 1mrx.pdf (K57) +1wv7 2.70 2005 7.26 IC50=55nM // 1wv7.pdf (5PI) +2f8i 1.54 2005 7.26 Kd=55nM // 2f8i.pdf (205) +2qzr 1.95 2007 7.26 Ki=55nM // 2qzr.pdf (S79) +2xib 2.20 2010 7.26 Kd=55.1nM // 2xib.pdf (DFU) +3arg 3.00 2011 7.26 Kd=55nM // 3arb.pdf (DB6) +3cz1 1.50 2009 7.26 Kd=55.0nM // 3cyz.pdf (NBB) +3gc5 1.40 2009 7.26 Ki=55nM // 3eos.pdf (2MQ) +3ifo 2.15 2009 7.26 Kd=54.5nM // 3ifl.pdf (7-mer) +3p5o 1.60 2010 7.26 Kd=55.2nM // 3p5o.pdf (EAM) +3q4l 1.95 2011 7.26 Kd=55nM // 3q4j.pdf (6-mer) +3v3b 2.00 2012 7.26 Kd=55nM // 3v3b.pdf (16-mer) +3veu 1.52 2012 7.26 IC50=55nM // 3veu.pdf (0GO) +3vg1 1.77 2012 7.26 IC50=0.055uM // 3veu.pdf (0GT) +4d83 2.40 2012 7.26 IC50=0.055uM // 4d83.pdf (0GT) +4e1m 1.90 2012 7.26 IC50=55nM // 4e1m.pdf (TQ2) +4efg 1.58 2012 7.26 Kd=55nM // 4ede.pdf (RET) +4hw2 2.80 2013 7.26 Ki=0.055uM // 4hw2.pdf (19H) +4hys 2.42 2013 7.26 IC50=0.055uM // 4hys.pdf (1BJ) +4k0u 2.15 2013 7.26 Kd=55nM // 3uym.pdf (15-mer) +4lmu 2.38 2014 7.26 IC50=55nM // 4lmu.pdf (QUE) +4ly1 1.57 2013 7.26 Kd=0.0552uM // 4lxz.pdf (20Y) +4nnr 1.98 2014 7.26 Kd=55nM // 4nnr.pdf (FK5) +4q9z 2.60 2014 7.26 IC50=55nM // 4q9s.pdf (PZW) +4zpg 2.00 2015 7.26 IC50=0.055uM // 4zpe.pdf (4QF) +5hvt 1.75 2016 7.26 Kd=0.055uM // 5hvs.pdf (NVS) +5l6p 2.26 2016 7.26 IC50=55nM // 5l6o.pdf (6P8) +5n4s 1.20 2017 7.26 IC50=0.055uM // 5n4s.pdf (R38) +5y6d 2.10 2018 7.26 IC50=0.055uM // 5y6d.pdf (8PL) +6mlj 1.60 2019 7.26 Kd=55nM // 6mku.pdf (ARG) +6nrh 1.50 2019 7.26 IC50=55nM // 6nrf.pdf (KYP) +1fdq 2.10 2001 7.27 Kd=53.4nM // 1fdq.pdf (HXA) +2igx 1.70 2006 7.27 IC50=54nM // 2igx.pdf (A1T) +2ity 3.42 2007 7.27 Kd=53.5nM // 2itn.pdf (IRE) +3fl8 2.29 2009 7.27 IC50=54nM // 3fl8.pdf (RAR) +3l3q 2.30 2010 7.27 Kd=53.2nM // 3l3q.pdf (15-mer) +3pvw 2.49 2011 7.27 IC50=54nM // 3psc.pdf (QRX) +4ery 1.30 2012 7.27 Kd=54nM // 4erq.pdf (14-mer) +4itp 1.70 2014 7.27 Ki=54nM // 4itp.pdf (1GD) +4j17 1.81 2013 7.27 IC50=54nM // 3zlq.pdf (1HQ) +4kn2 2.60 2013 7.27 Kd=54nM // 4kmz.pdf (LYA) +4l0l 2.10 2013 7.27 IC50=54nM // 4l0l.pdf (PFV) +4m6p 1.75 2013 7.27 IC50=54nM // 4lv9.pdf (20R) +4xit 1.86 2015 7.27 Ki=54nM // 4xip.pdf (40Z) +5hlp 2.45 2016 7.27 IC50=0.054uM // 5hln.pdf (65A) +5izu 2.49 2016 7.27 Kd=0.054uM // 5izu.pdf (15-mer) +5lo6 2.40 2017 7.27 Kd=53.9nM // 5lo5.pdf (70O) +5ygd 1.55 2018 7.27 Kd=0.054uM // 5ygd.pdf (11-mer) +6hp5 2.28 2019 7.27 Kd=53.8nM // 6hp5.pdf (6-mer) +6q3y 1.20 2019 7.27 Kd=54nM // 6q3y.pdf (HG5) +1b40 2.20 1999 7.28 Kd=53nM // 1b40.pdf (3-mer) +1hii 2.30 1995 7.28 Ki=53nM // 1hii.pdf (C20) +1kel 1.90 1996 7.28 Kd=52nM // 1kel.pdf (AAH) +1ppx NMR 2003 7.28 Kd=52nM // 1ppx.pdf (8OG) +1pun NMR 2003 7.28 Kd=52nM // 1pun.pdf (8OG) +1puq NMR 2003 7.28 Kd=52nM // 1puq.pdf (8OG) +1pus NMR 2003 7.28 Kd=52nM // 1pus.pdf (8OG) +1shc NMR 1997 7.28 Kd=53nM // 1shc.pdf (12-mer) +2ceq 2.14 2006 7.28 Ki=53nM // 2ceq.pdf (GIM) +2cgr 2.20 1994 7.28 Kd=53nM // 2cgr.pdf (GAS) +2pql 2.20 2007 7.28 Kd=53nM // 2pql.pdf (TSS) +2qhz 1.85 2008 7.28 Ki=53nM // 2qhy.pdf (MZ2) +2qoa 1.60 2008 7.28 Ki=52nM // 2qo8.pdf (MAJ) +2w1h 2.15 2009 7.28 IC50=52nM // 2w1c.pdf (L0F) +2yel 1.65 2011 7.28 Kd=52.5nM // 2yel.pdf (WSH) +3a6t 1.96 2009 7.28 Kd=52nM // 3a6s.pdf (8OG) +3fl5 2.30 2009 7.28 Ki=52nM // 3fl5.pdf (TXQ) +3iwy 1.93 2010 7.28 Kd=53nM // 3iwy.pdf (12-mer) +3k5d 2.90 2010 7.28 IC50=53nM // 3k5d.pdf (XLI) +3o7u 1.71 2011 7.28 Ki=52nM // 3o7u.pdf (O7U) +3sbh 1.65 2012 7.28 Kd=52nM // 3m2n.pdf (E65) +3u4o 1.77 2011 7.28 IC50=53nM // 3u4o.pdf (08E) +3u7l 2.01 2012 7.28 Ki=52.4nM // 3u7l.pdf (UDB) +3wcf 2.22 2014 7.28 IC50=0.053uM // 3wc9.pdf (BH8) +4alx 2.30 2012 7.28 Ki=52nM // 4alx.pdf (IZN) +4gq6 1.55 2012 7.28 Kd=53nM // 4gq3.pdf (12-mer) +4m2w 1.66 2013 7.28 Ki=52nM // 4m2r.pdf (ETS) +4puk 1.49 2014 7.28 Kd=52.4nM // 4puj.pdf (2WU) +4qjx 1.95 2015 7.28 Kd=52nM // 4qiy.pdf (WWO) +4r1e 1.98 2014 7.28 Kd=52nM // 4r1e.pdf (15-mer) +4ryl 2.10 2015 7.28 Kd=53nM // 4ryl.pdf (3ZG) +4xxs 1.86 2015 7.28 IC50=52nM // 4xxs.pdf (SI5) +5cap 2.40 2015 7.28 Ki=52nM // 5c8k.pdf (4ZH) +5cfb 3.04 2015 7.28 Kd=52nM // 5cfb.pdf (SY9) +5i4o 2.05 2016 7.28 IC50=53nM // 5i0l.pdf (V28) +5i7x 1.18 2016 7.28 Kd=53nM // 5i1q.pdf (67B) +5i7y 1.45 2016 7.28 Kd=52nM // 5i1q.pdf (69G) +5ia4 1.80 2016 7.28 Kd=52nM // 5i9v.pdf (88Z) +5isl 1.69 2016 7.28 Kd=0.052uM // 5isl.pdf (MMK) +5j7p 1.85 2016 7.28 Ki=0.052uM // 5j7p.pdf (6H1) +5li3 2.40 2016 7.28 IC50=0.053uM // 5g1c.pdf (9RB) +5one 2.60 2017 7.28 IC50=52nM // 5one.pdf (9YQ) +5opu 1.55 2017 7.28 Ki=0.0530uM // 5oop.pdf (A3K) +5tzx 1.90 2017 7.28 IC50=0.052uM // 5tz3.pdf (7OY) +5w12 1.88 2017 7.28 Ki=53nM // 5w12.pdf (9TG) +5zah 2.98 2018 7.28 Ki=53nM // 5za7.pdf (30I) +6aa5 1.90 2019 7.28 IC50=52nM // 6aa4.pdf (MKU) +6dm8 2.70 2018 7.28 Ki=52nM // 6dm8.pdf (6AK) +6oz6 3.70 2019 7.28 IC50=52nM // 6oyh.pdf (NKD) +1py5 2.30 2004 7.29 IC50=51nM // 1py5.pdf (PY1) +3ccz 1.70 2008 7.29 Kd=51.7nM // 3cct.pdf (5HI) +3hdz 1.80 2009 7.29 IC50=51nM // 3hdz.pdf (PD6) +3uoj 2.90 2012 7.29 Kd=51nM // 3unj.pdf (0C5) +4ciz 3.40 2014 7.29 Kd~51nM // 4ciz.pdf (RET) +4do4 1.40 2012 7.29 Ki=51nM // 4do4.pdf (DJN) +4iwz 1.60 2013 7.29 Ki=51nM // 4iwz.pdf (1GO) +4j0p 1.97 2013 7.29 IC50=51nM // 3zlq.pdf (1H8) +4pf3 1.10 2014 7.29 IC50=51nM // 4pf3.pdf (HFN) +4yv2 2.17 2015 7.29 IC50=0.051uM // 4yv0.pdf (4K3) +5i23 1.95 2016 7.29 IC50=51.7nM // 5i23.pdf (66V) +5opv 1.90 2017 7.29 Ki=0.0515uM // 5oop.pdf (A3H) +5vii 1.95 2017 7.29 Ki=51.8nM // 5dex.pdf (5DY) +5wzr 2.79 2017 7.29 Ki=51nM // 5wzn.pdf (DJN) +5xva 1.85 2018 7.29 Ki=0.051uM // 5xva.pdf (8FU) +5y7j 2.52 2019 7.29 IC50=51.7nM // 5y7h.pdf (8OL) +6cco 1.82 2018 7.29 IC50=0.051uM // 6cck.pdf (EXV) +6fa4 2.02 2018 7.29 Kd=0.051uM // 5ocg.pdf (D1W) +6hkn 2.33 2019 7.29 IC50=0.051uM // 6hkm.pdf (G9E) +6mhd 2.16 2019 7.29 IC50=0.051uM // 6mhb.pdf (JR7) +6mji 2.30 2019 7.29 Kd=51.5nM // 6miv.pdf (JTD) +1ej4 2.25 2000 7.30 Kd=50nM // 1ej4.pdf (17-mer) +1nhg 2.43 2003 7.30 Ki=0.05uM // 1nhg.pdf (TCL) +1nj5 2.80 2003 7.30 Ki=50nM // 1nj5.pdf (P5A) +1nju 2.70 2003 7.30 IC50<0.05uM // 1nju.pdf (0FP) +1nkm 2.70 2003 7.30 IC50<0.05uM // 1nkm.pdf (0FP) +1nqc 1.80 2003 7.30 Ki=50nM // 1nqc.pdf (C4P) +1o3h 1.53 2003 7.30 Ki=0.05uM // 1o3h.pdf (907) +1o3i 1.51 2003 7.30 Ki=0.05uM // 1o3i.pdf (907) +1opi NMR 2004 7.30 Kd=50nM // 1o0p.pdf (13-mer) +1oqp NMR 2003 7.30 Kd=50nM // 1oqp.pdf (19-mer) +1qtn 1.20 2000 7.30 IC50=50nM // 1qtn.pdf (5-mer) +1sw1 1.90 2004 7.30 Kd=50nM // 1sw1.pdf (PBE) +1tmn 1.90 1989 7.30 Ki=50nM // 1tmn.pdf (0ZN) +1xdg 2.10 2004 7.30 IC50=0.05uM // 1xdg.pdf (AB8) +1xmy 2.40 2004 7.30 IC50=50.12nM // 1xmy.pdf (ROL) +1zge 1.65 2006 7.30 Ki=50nM // 1zge.pdf (SDA) +2a0c 1.95 2006 7.30 IC50=50nM // 2a0c.pdf (CK9) +2aq9 1.80 2006 7.30 Ki=50nM // 2aq9.pdf (15-mer) +2b7f 2.60 2005 7.30 Ki=50nM // 2b7f.pdf (10-mer) +2f4b 2.07 2006 7.30 IC50=0.05uM // 2f4b.pdf (EHA) +2fwz 2.10 2006 7.30 IC50=50nM // 2fwz.pdf (H71) +2i3i 2.30 2006 7.30 Ki=0.05uM // 2i3i.pdf (618) +2obj 2.50 2007 7.30 IC50=0.05uM // 2obj.pdf (VRV) +2p59 2.90 2008 7.30 Ki=0.05uM // 2p59.pdf (GG4) +2qi1 2.00 2008 7.30 Ki=50nM // 2qhy.pdf (MZ4) +2uxi 2.50 2007 7.30 Kd=0.05uM // 2uxh.pdf (G50) +2vvn 1.85 2008 7.30 Kd=50nM // 2vvn.pdf (NHT) +2xae 2.60 2011 7.30 Ki<50.0nM // 2x2r.pdf (2XA) +2xx2 1.85 2011 7.30 IC50=0.05uM // 2xx2.pdf (13C) +3c52 2.30 2008 7.30 Ki=0.05uM // 3c52.pdf (PGH) +3hmv 2.23 2010 7.30 IC50=50.12nM // 3hmv.pdf (HBT) +3i6z 2.19 2010 7.30 IC50=0.05uM // 3i6m.pdf (G6X) +3l9m 1.90 2011 7.30 IC50=50nM // 3l9l.pdf (L9M) +3n0n 1.50 2011 7.30 Ki=50nM // 3mzc.pdf (P9B) +3oof 2.29 2011 7.30 IC50=50nM // 3oof.pdf (OOF) +3qtz 2.00 2012 7.30 IC50=0.05uM // 3qqk.pdf (X42) +3r16 1.60 2011 7.30 Ki=50nM // 3r16.pdf (5UN) +3s8x 1.30 2012 7.30 Kd=0.05uM // 3m2n.pdf (E59) +3t0w 1.50 2012 7.30 Kd=50nM // 3t0v.pdf (DIW) +4a1w 2.50 2011 7.30 Ki=50nM // 4a1u.pdf (19-mer) +4b1j 2.08 2012 7.30 Kd=50.0nM // 4a0d.pdf (A1R) +4bic 2.62 2013 7.30 IC50=50.12nM // 4bf2.pdf (IE4) +4bo1 2.20 2013 7.30 IC50=0.05uM // 4bnt.pdf (NKH) +4bo2 1.90 2013 7.30 IC50=0.05uM // 4bnt.pdf (36K) +4cbt 3.03 2013 7.30 IC50=0.05uM // 4cbt.pdf (9F4) +4cl9 1.40 2014 7.30 IC50=0.05uM // 4cl9.pdf (IES) +4dpt 2.19 2012 7.30 Ki=50nM // 4dpt.pdf (FM0) +4dpu 1.90 2012 7.30 Ki=50nM // 4dpt.pdf (FM0) +4j24 2.10 2013 7.30 Ki<0.05uM // 4j24.pdf (19-mer) +4kai 2.30 2013 7.30 IC50=50nM // 4kai.pdf (1PV) +4kpx 2.21 2014 7.30 IC50=0.05uM // 4knr.pdf (1SE) +4mot 1.75 2013 7.30 IC50=50nM // 4mot.pdf (2B7) +4qiy 1.30 2015 7.30 Kd=50nM // 4qiy.pdf (WWX) +4qyy 1.65 2014 7.30 Kd=0.05uM // 4qyy.pdf (3G7) +4rg0 2.50 2014 7.30 IC50=50nM // 4rfy.pdf (3P0) +4riu 1.65 2015 7.30 Ki=50nM // 4riu.pdf (3QR) +4sga 1.80 1991 7.30 Ki=50nM // 4sga.pdf (5-mer) +4uiw 1.73 2015 7.30 IC50=50nM // 4uit.pdf (H1B) +4uix 1.58 2015 7.30 IC50=50.1nM // 4uit.pdf (TVU) +4zla 1.90 2015 7.30 IC50=49.9nM // 4zla.pdf (BES) +5a14 2.00 2015 7.30 Kd=50nM // 5a14.pdf (LQ5) +5i9i 2.70 2016 7.30 Kd=49.7nM // 5i8p.pdf (5HV) +5j58 2.80 2017 7.30 IC50<50nM // 5j58.pdf (N56) +5j59 2.40 2017 7.30 IC50<50nM // 5j58.pdf (N93) +5j7s 2.37 2017 7.30 IC50=50nM // 5e7r.pdf (6H3) +5jn8 1.85 2017 7.30 Kd=50nM // 5jn8.pdf (AZM) +5jo0 1.80 2016 7.30 IC50=0.05uM // 5jaz.pdf (L56) +5k4l 3.18 2016 7.30 IC50=0.05uM // 5k4l.pdf (6QN) +5l7h 1.84 2016 7.30 Ki=50nM // 5l7e.pdf (6QG) +5mi6 2.00 2017 7.30 Kd=50nM // 5mi4.pdf (NHT) +5naw 1.25 2017 7.30 IC50=0.05uM // 5nar.pdf (8RZ) +5nba 1.87 2017 7.30 IC50=0.05uM // 5nar.pdf (8S5) +5tw2 1.75 2017 7.30 Kd=49.7nM // 5tw2.pdf (7LP) +5v49 2.30 2017 7.30 IC50<50nM // 5v49.pdf (8WA) +5xij 2.50 2018 7.30 IC50=50nM // 5xig.pdf (873) +6ckr 1.62 2018 7.30 Kd=0.05uM // 6ckr.pdf (F5V) +6fff 1.67 2019 7.30 IC50=50.1nM // 6ffe.pdf (D7H) +6hro 2.30 2019 7.30 IC50=0.05uM // 6hro.pdf (GKZ) +6hy2 1.60 2019 7.30 IC50=50nM // 6hy2.pdf (12-mer) +6lpr 2.10 1993 7.30 Ki=50nM // 6lpr.pdf (5-mer) +6mr5 1.85 2018 7.30 IC50=0.05uM // 6mr5.pdf (W45) +6qeg 2.08 2019 7.30 IC50=0.05uM // 6qeg.pdf (K4K) +6r7k 1.54 2019 7.30 IC50=50.1nM // 6r7a.pdf (JUH) +6rn7 1.66 2019 7.30 IC50=50.1nM // 6rn6.pdf (K9W) +1o1s 2.30 2003 7.31 Ki=49nM // 1o1s.pdf (1NH) +2pj6 1.60 2008 7.31 IC50=49nM // 2piy.pdf (059) +3mxf 1.60 2010 7.31 Kd=49nM // 3mxf.pdf (JQ1) +3qt7 2.20 2011 7.31 Kd=49nM // 3qt6.pdf (FM0) +3uod 2.50 2012 7.31 Kd=49nM // 3unj.pdf (0C3) +3uqp 1.77 2012 7.31 IC50=48.8nM // 3uqp.pdf (8-mer) +3vhu 2.11 2011 7.31 IC50=49nM // 3vhu.pdf (SNL) +3zxv 2.26 2012 7.31 IC50=0.049uM // 3zxr.pdf (MXI) +4d88 1.70 2012 7.31 IC50=0.049uM // 3veu.pdf (BXQ) +4j1c 2.01 2013 7.31 IC50=49nM // 3zlq.pdf (1HO) +4ksq 3.30 2013 7.31 IC50=49nM // 4ksp.pdf (1SW) +4m84 2.00 2013 7.31 IC50=49nM // 4m84.pdf (21E) +4n4t 2.31 2013 7.31 IC50=49nM // 4n4t.pdf (2GV) +4nyf 1.90 2014 7.31 Kd=49nM // 4nyf.pdf (4BI) +5hbh 2.50 2016 7.31 IC50=49.2nM // 5fgk.pdf (5Y7) +5q1b 2.30 2017 7.31 IC50=0.0487uM // 5q0i.pdf (9N7) +5tbm 1.85 2016 7.31 Kd=0.049uM // 5tbm.pdf (79A) +5u9i 2.30 2017 7.31 Kd=49nM // 5u9i.pdf (FAR) +6db4 1.66 2018 7.31 IC50=49nM // 6da4.pdf (G4Y) +6ex1 1.60 2018 7.31 Ki=49.4nM // 6evr.pdf (N19) +6i64 1.91 2019 7.31 Kd=48.7nM // 6i61.pdf (H48) +6qfv 1.45 2019 7.31 Kd=49nM // 6qfu.pdf (J0N) +1a9u 2.50 1999 7.32 IC50=0.048uM // 1a9u.pdf (SB2) +1g5s 2.61 2001 7.32 IC50=48nM // 1g5s.pdf (I17) +1jut 2.70 2001 7.32 Ki=47.7nM // 1jut.pdf (LYD) +1owj 3.10 2003 7.32 Ki=48.0nM // 1owj.pdf (155) +1qf1 2.00 1999 7.32 Ki=48nM // 1qf1.pdf (TI1) +1xh6 1.90 2005 7.32 Kd=48nM // 1xh6.pdf (R94) +1ydt 2.30 1997 7.32 Ki=48nM // 1ydt.pdf (IQB) +2j7e 2.19 2006 7.32 Kd=48nM // 2j7e.pdf (GI2) +3cp9 2.50 2008 7.32 IC50=0.048uM // 3cp9.pdf (C19) +3ipu 2.40 2010 7.32 Ki=48nM // 3ipq.pdf (O40) +3kv2 1.55 2009 7.32 Kd=47.51nM // 3kv2.pdf (NNH) +3m6q 2.40 2011 7.32 Kd=48nM // 3m6q.pdf (BB2) +3mnu 1.80 2010 7.32 Ki=48nM // 3mnu.pdf (BON) +3nnu 2.40 2010 7.32 IC50=48nM // 3nnu.pdf (EDB) +3ogm 3.34 2010 7.32 Kd=48nM // 3ogk.pdf (OGK) +3pj1 2.00 2011 7.32 IC50=48nM // 3pix.pdf (LHL) +3pww 1.22 2011 7.32 Ki=48nM // 3ms3.pdf (ROC) +4c9x 1.20 2014 7.32 Kd=48nM // 4c9w.pdf (VHS) +4j8m 1.85 2014 7.32 IC50=48nM // 4j8m.pdf (CJ5) +4jpe 1.80 2013 7.32 IC50=48nM // 4joo.pdf (1M7) +4qj0 1.55 2015 7.32 Kd=48nM // 4qiy.pdf (WWX) +4rrn 1.80 2014 7.32 IC50=48nM // 4r5n.pdf (3UW) +5d1j 1.80 2015 7.32 IC50=48nM // 5d1j.pdf (56H) +5hdx 1.60 2016 7.32 Ki=48nM // 5hd0.pdf (60U) +5i56 2.28 2016 7.32 IC50=48nM // 5i56.pdf (67P) +5jjs 1.65 2016 7.32 IC50=0.048uM // 5jjs.pdf (6L2) +5q19 1.98 2017 7.32 IC50=0.048uM // 5q0i.pdf (9N1) +6c9s 2.23 2019 7.32 Ki=48nM // 6c67.pdf (ERP) +6gy0 2.55 2019 7.32 Kd=47.9nM // 6gy0.pdf (FGE) +6p3t 2.50 2019 7.32 Ki=0.048uM // 6p3t.pdf (NRS) +6s5k 1.60 2019 7.32 Ki=47.9nM // 6s4n.pdf (KWE) +1fe3 2.80 2001 7.33 Kd=46.7nM // 1fe3.pdf (OLA) +2ank 2.46 2006 7.33 IC50=47.3nM // 2ank.pdf (N12) +2j2u 1.90 2006 7.33 Ki=47nM // 2j2u.pdf (GSQ) +2r2m 2.10 2008 7.33 Ki=47.1nM // 2r2m.pdf (I50) +2vu3 1.85 2008 7.33 IC50=47nM // 2vta.pdf (LZE) +3dhk 1.73 2009 7.33 Ki=47nM // 2zc9.pdf (23U) +3gjd 2.00 2009 7.33 Kd=46.8nM // 3gjc.pdf (LEU) +3ivh 1.80 2010 7.33 IC50=47nM // 3ivh.pdf (1LI) +3tkh 1.79 2012 7.33 IC50=47nM // 3tkh.pdf (07S) +4ayq 1.10 2013 7.33 Kd=47nM // 4ayp.pdf (MVL) +4az2 2.60 2012 7.33 Ki=0.047uM // 4ax9.pdf (9MU) +4fyo 1.40 2013 7.33 IC50=47nM // 4fyn.pdf (0VF) +4knb 2.40 2014 7.33 IC50=0.047uM // 4knb.pdf (1RU) +4mao 2.60 2014 7.33 IC50=47nM // 4mao.pdf (28D) +4q4i 2.31 2015 7.33 IC50=0.047uM // 4q4e.pdf (4-mer) +4wsj 1.64 2014 7.33 IC50=46.8nM // 4wsj.pdf (3U3) +5ek9 2.08 2016 7.33 Kd=47nM // 5ek9.pdf (5P4) +5f4p 2.60 2016 7.33 Kd=0.047uM // 5f4l.pdf (5VG) +5iug 1.93 2016 7.33 Kd=46.4nM // 5iug.pdf (729) +5ttu 1.72 2017 7.33 IC50=47nM // 5tts.pdf (7KV) +5w2s 2.40 2018 7.33 Kd=46.5nM // 5w2o.pdf (KMG) +5w38 1.80 2017 7.33 Kd=46.5nM // 5w38.pdf (7-mer) +6h77 2.10 2018 7.33 Kd=46.3nM // 6h77.pdf (ATP) +6h78 2.70 2018 7.33 Kd=46.3nM // 6h77.pdf (ATP) +6hly 1.40 2018 7.33 Kd=47nM // 6hly.pdf (G9Z) +6hlz 1.89 2018 7.33 Kd=47nM // 6hlz.pdf (G9Z) +6hm2 1.74 2018 7.33 Kd=47nM // 6hm2.pdf (G9Z) +6hvh 2.36 2018 7.33 IC50=0.047uM // 6hvh.pdf (GV2) +6qat 2.77 2019 7.33 Kd=47.3nM // 6qas.pdf (FE7) +1uw6 2.20 2004 7.34 Kd=45.2nM // 1uw6.pdf (NCT) +1y2a 2.20 2005 7.34 Kd=45.8nM // 1y2a.pdf (10-mer) +2dxs 2.20 2006 7.34 IC50=46nM // 2dxs.pdf (JTP) +2ea4 2.35 2008 7.34 IC50=46nM // 2ea2.pdf (F79) +2fgi 2.50 1999 7.34 Ki=45.2nM // 2fgi.pdf (PD1) +2gv6 2.10 2006 7.34 Ki=46nM // 2gv6.pdf (730) +2hk5 2.00 2006 7.34 IC50=46nM // 2hk5.pdf (1BM) +2vvs 2.24 2008 7.34 Ki=46nM // 2vvs.pdf (OAN) +2ydw 1.90 2011 7.34 Kd=46.0nM // 2ydw.pdf (WSH) +3f7i 1.90 2009 7.34 Ki=46nM // 3f7g.pdf (G13) +3znc 2.80 1999 7.34 IC50=45.3nM // 3znc.pdf (BZ1) +4eg7 2.75 2012 7.34 IC50=46nM // 4eg1.pdf (0P4) +4fi9 3.05 2012 7.34 Kd=45.6nM // 4fi9.pdf (14-mer) +4mnp 2.50 2014 7.34 Kd=45.5nM // 4mmp.pdf (SLB) +4nhc 2.91 2014 7.34 IC50=46nM // 4ngh.pdf (17-mer) +4qqc 2.40 2014 7.34 IC50=45.3nM // 4qqc.pdf (37O) +5aag 2.85 2015 7.34 IC50=0.046uM // 5aad.pdf (6F2) +5dqc 2.47 2016 7.34 Ki=45.6nM // 5dqc.pdf (5E7) +5ei2 2.67 2016 7.34 IC50=0.046uM // 5eh0.pdf (5O7) +5hgq 3.28 2016 7.34 Kd=45.2nM // 5hgq.pdf (KRS) +5ia3 1.79 2016 7.34 Kd=46nM // 5i9v.pdf (P17) +5ivj 1.57 2016 7.34 Kd=0.046uM // 5isl.pdf (6ED) +5mim 1.90 2017 7.34 Ki=0.046uM // 5mim.pdf (1N) +5ttg 1.66 2017 7.34 Kd=46nM // 5ttf.pdf (7KZ) +5w14 1.88 2017 7.34 Ki=46nM // 5w12.pdf (9TJ) +5zk9 1.76 2019 7.34 Kd=45.2nM // 5zk9.pdf (15-mer) +6arv 2.00 2018 7.34 IC50=46nM // 6arj.pdf (BW7) +6bq0 2.00 2018 7.34 IC50=46nM // 6bq0.pdf (E3A) +6hk7 3.20 2019 7.34 Kd=45.9nM // 6hk3.pdf (G8N) +1bqm 3.10 1999 7.35 IC50=0.045uM // 1bqm.pdf (HBY) +1exv 2.40 2000 7.35 IC50=45nM // 1exv.pdf (700) +1gmy 1.90 2002 7.35 IC50=45nM // 1gmy.pdf (3-mer) +1mhw 1.90 2002 7.35 Ki=45nM // 1mhw.pdf (5-mer) +1qkb 1.80 1999 7.35 Kd=45nM // 1qkb.pdf (3-mer) +1ttm 1.95 2004 7.35 Kd=45nM // 1ttm.pdf (667) +2g9x 2.50 2006 7.35 IC50=45nM // 2g9x.pdf (NU5) +2vrx 1.86 2008 7.35 IC50=45nM // 2vrx.pdf (447) +2wih 2.50 2009 7.35 IC50=45nM // 2wih.pdf (P48) +2yq6 1.80 2012 7.35 Kd=45nM // 2yq6.pdf (19-mer) +3c1x 2.17 2008 7.35 IC50=0.045uM // 3c1x.pdf (CKK) +3lrh 2.60 2011 7.35 Kd=45nM // 3lrh.pdf (14-mer) +3rtf 1.70 2011 7.35 Ki=45nM // 3rtf.pdf (CWD) +3s6t 2.30 2012 7.35 Ki=45nM // 3s6t.pdf (OAN) +3su2 1.50 2012 7.35 Ki=44.8nM // 3su0.pdf (TSV) +3zdh 2.20 2013 7.35 Ki=45nM // 3zdg.pdf (XRS) +4bj9 2.05 2013 7.35 IC50=45nM // 4bj9.pdf (UHB) +4jib 1.72 2013 7.35 IC50=45nM // 4jib.pdf (1L6) +4mw5 2.35 2014 7.35 IC50=45nM // 4mvw.pdf (415) +4mzf 2.10 2014 7.35 Kd=45nM // 4mzf.pdf (9-mer) +4pm0 2.10 2014 7.35 IC50=45nM // 4pm0.pdf (32V) +4ui4 2.40 2016 7.35 IC50=45nM // 4ufu.pdf (RJN) +4z93 1.27 2015 7.35 Kd=44.6nM // 4z93.pdf (4LD) +5hdz 1.49 2016 7.35 Ki=45nM // 5hd0.pdf (954) +5idp 2.65 2016 7.35 IC50=45nM // 5icp.pdf (6A6) +5jna 2.00 2017 7.35 Kd=45nM // 5jn8.pdf (TOR) +5q0x 2.26 2017 7.35 IC50=0.045uM // 5q0i.pdf (643) +5tgy NMR 2017 7.35 Kd=45nM // 5tgy.pdf (7BU) +5v9t 3.05 2017 7.35 IC50=45nM // 5v9p.pdf (90V) +6ck3 2.90 2018 7.35 IC50=45nM // 6cj5.pdf (F67) +6m9d 2.00 2018 7.35 Ki=45nM // 1ke2.pdf (3-mer) +6ma4 2.00 2018 7.35 Kd=0.045uM // 6ma1.pdf (JA7) +6mep 2.89 2019 7.35 IC50=45nM // 6mep.pdf (9VS) +1k6p 2.20 2002 7.36 Kd=44nM // 1k6p.pdf (XN3) +1swg 1.80 1998 7.36 Kd=43.9nM // 1swg.pdf (BTN) +2g1q 2.51 2006 7.36 IC50=44nM // 2g1q.pdf (N9H) +2vtt 1.68 2008 7.36 IC50=44nM // 2vta.pdf (LZD) +2wot 1.85 2009 7.36 IC50=44nM // 2wot.pdf (ZZG) +3ejt 1.35 2009 7.36 IC50=44nM // 3ejp.pdf (HN6) +3ft2 1.80 2009 7.36 IC50=44nM // 3ft2.pdf (9-mer) +3ft3 1.95 2009 7.36 IC50=44nM // 3ft2.pdf (9-mer) +4an9 2.80 2012 7.36 IC50=44nM // 4an9.pdf (2P7) +4ca7 1.82 2013 7.36 Ki=44nM // 4ca5.pdf (3EF) +4ewo 1.80 2012 7.36 IC50=44nM // 4ewo.pdf (996) +4gu6 1.95 2013 7.36 Kd=44nM // 4gu6.pdf (10N) +4ivs 2.64 2013 7.36 IC50=0.044uM // 4ivs.pdf (VSI) +4ntj 2.62 2014 7.36 Ki=43.9nM // 4ntj.pdf (AZJ) +4q6d 1.12 2014 7.36 Kd=43.5nM // 4q6d.pdf (WW3) +4ui7 1.80 2016 7.36 IC50=44nM // 4ufu.pdf (VT3) +4xmb 2.43 2015 7.36 Kd=44nM // 4xmb.pdf (41P) +4xuz 1.50 2015 7.36 Ki=0.044uM // 4xux.pdf (4D6) +4xx4 2.40 2015 7.36 Ki=44nM // 4xx4.pdf (70Y) +5clm 2.61 2015 7.36 IC50=44nM // 5clm.pdf (52K) +5ely 1.81 2016 7.36 IC50=44nM // 5d29.pdf (5PU) +5fl6 1.95 2015 7.36 Ki=43.6nM // 5fl4.pdf (Y0R) +5fqs 1.94 2016 7.36 IC50=44nM // 5fqp.pdf (J0W) +5m6m 2.37 2017 7.36 IC50=44nM // 5m6e.pdf (7H8) +5nev 2.97 2017 7.36 IC50=0.044uM // 5lqf.pdf (72L) +5sys 2.80 2017 7.36 IC50=44nM // 5sys.pdf (72F) +5vc4 2.10 2017 7.36 Kd=43.7nM // 5v5y.pdf (XZN) +6d55 1.68 2018 7.36 Kd=0.044uM // 6d55.pdf (FWA) +6e3g 2.10 2019 7.36 IC50=44nM // 6e3g.pdf (HOJ) +6e4a 1.26 2018 7.36 Kd=44nM // 6e4a.pdf (HRY) +6ft8 1.45 2018 7.36 IC50=0.044uM // 6ft7.pdf (E6T) +6h1i 1.69 2018 7.36 IC50=0.044uM // 6h1h.pdf (FJH) +6hb6 1.92 2019 7.36 Ki=43.4nM // 6hb5.pdf (YSU) +6nsp 2.31 2019 7.36 IC50=44.1nM // 6npt.pdf (L0P) +6q3z 2.00 2019 7.36 Kd=44nM // 6q3y.pdf (HG8) +6qmj 1.86 2019 7.36 Kd=0.044uM // 6qmc.pdf (J6K) +1b51 1.80 1999 7.37 Kd=43nM // 1b51.pdf (3-mer) +1cnx 1.90 1995 7.37 Kd=43nM // 1cnx.pdf (EG2) +1fao 1.80 2000 7.37 Kd=0.043uM // 1fao.pdf (4IP) +1qf5 2.00 1999 7.37 IC50=0.043uM // 1qf5.pdf (RPL) +1rwx 1.85 2004 7.37 Ki=43nM // 1rww.pdf (YBH) +1yvh 2.05 2005 7.37 Kd=43nM // 1yvh.pdf (13-mer) +2aw1 1.46 2006 7.37 Ki=43nM // 2aw1.pdf (COX) +2fm5 2.03 2006 7.37 IC50=43nM // 2fm5.pdf (M99) +2pr9 2.51 2008 7.37 Kd=42.2nM // 2pr9.pdf (10-mer) +2vey 2.20 2007 7.37 IC50=43nM // 2veu.pdf (IZ5) +2xni 3.30 2011 7.37 IC50=43nM // 2xni.pdf (TR8) +2y71 1.50 2011 7.37 Ki=42.5nM // 2y71.pdf (CB6) +3dp4 2.11 2008 7.37 Kd=43nM // 3dp4.pdf (AMQ) +3f7g 2.30 2009 7.37 Ki=43nM // 3f7g.pdf (389) +3fw3 1.72 2009 7.37 IC50=43nM // 3f7b.pdf (ETS) +3m11 2.75 2011 7.37 IC50=43nM // 3m11.pdf (AKI) +3m5e 1.70 2010 7.37 Kd=0.043uM // 3m5e.pdf (JDR) +3q43 1.80 2011 7.37 Ki=43nM // 3q43.pdf (D66) +3rti 2.80 2011 7.37 Ki=0.043uM // 1fmp.pdf (FMP) +3rwe 2.40 2012 7.37 IC50=43nM // 3rwc.pdf (9-mer) +4eg6 2.90 2012 7.37 IC50=43nM // 4eg1.pdf (0P5) +4nxs 2.55 2014 7.37 IC50=0.043uM // 4nxs.pdf (2OZ) +4oti 1.93 2014 7.37 IC50=43nM // 4otg.pdf (MI1) +4pp9 2.58 2014 7.37 Ki=43nM // 4pp9.pdf (2VT) +4xtt 2.71 2015 7.37 Kd=43.1nM // 4xtt.pdf (2BA) +4zcw 1.99 2016 7.37 IC50=42.5nM // 4za0.pdf (4NG) +5d12 3.00 2015 7.37 IC50=0.043uM // 5d10.pdf (G97) +5diu 1.30 2016 7.37 Ki=0.043uM // 5diu.pdf (5BG) +5f60 1.35 2017 7.37 Kd=43nM // 5f5z.pdf (5VZ) +5igl 2.10 2016 7.37 Kd=42.7nM // 5igk.pdf (BMF) +5n8b 1.03 2017 7.37 Kd=0.043uM // 5n7x.pdf (13-mer) +5osy 2.06 2018 7.37 IC50=0.0430uM // 5osx.pdf (AJQ) +5t36 1.40 2017 7.37 IC50=43nM // 5t36.pdf (755) +5t78 2.20 2017 7.37 Kd=43nM // 5t6p.pdf (8-mer) +5ufp 1.90 2017 7.37 Kd=42.5nM // 5t0t.pdf (86D) +5xmp 2.40 2017 7.37 IC50=43.0nM // 5xmp.pdf (8A3) +5yg4 2.30 2018 7.37 IC50=0.043uM // 5yfz.pdf (8UF) +5zjz 1.67 2019 7.37 Kd=42.5nM // 5zjz.pdf (15-mer) +6b1j 1.60 2018 7.37 Kd=43nM // 6b1f.pdf (C8V) +6b1w 1.73 2018 7.37 Kd=43nM // 6b1f.pdf (C8V) +6c0t 1.98 2018 7.37 IC50=43.1nM // 6c0t.pdf (EE4) +6dzq 2.25 2018 7.37 IC50=0.043uM // 6dcy.pdf (HJP) +6g37 1.48 2018 7.37 Kd=42.7nM // 6g33.pdf (FTU) +6nwl 1.60 2019 7.37 Ki=43nM // 6nwk.pdf (HCY) +6pve 2.30 2019 7.37 Ki=43nM // 6pve.pdf (OZP) +1bxq 1.41 1998 7.38 Ki=42nM // 1bxq.pdf (PP8) +1csr 1.70 1995 7.38 Ki=42nM // 1csr.pdf (FAM) +1qf0 2.20 1999 7.38 Ki=42nM // 1qf0.pdf (TI2) +1t13 2.90 2005 7.38 Kd=0.042uM // 1t13.pdf (INI) +2np8 2.25 2006 7.38 IC50=42nM // 2np8.pdf (CC3) +2qi0 2.10 2008 7.38 Ki=42nM // 2qhy.pdf (MZ3) +3cqw 2.00 2008 7.38 IC50=42nM // 3cqu.pdf (CQW) +3dbd 3.05 2008 7.38 IC50=42nM // 3dbc.pdf (3FR) +3krw 2.90 2010 7.38 IC50=42nM // 3krw.pdf (BA1) +3krx 3.10 2010 7.38 IC50=42nM // 3krw.pdf (BA1) +3lpb 2.00 2010 7.38 IC50=42nM // 3lpb.pdf (NVB) +3oli 1.50 2011 7.38 Ki=41.6nM // 3old.pdf (7-mer) +3uvu 2.38 2012 7.38 Kd=42nM // 3uvu.pdf (19-mer) +3v4v 3.10 2012 7.38 IC50=42nM // 3v4v.pdf (0DU) +4ede 1.40 2012 7.38 Kd=42nM // 4ede.pdf (RET) +4gd6 1.53 2013 7.38 Ki=0.042uM // 4gd6.pdf (17K) +4hfp 2.40 2013 7.38 Kd=42nM // 4hfp.pdf (15U) +4o07 1.86 2014 7.38 Ki=42nM // 4o04.pdf (FGH) +4rvl 1.85 2015 7.38 IC50=41.7nM // 4rvk.pdf (3XL) +4x7h 2.00 2015 7.38 IC50=42nM // 4x7h.pdf (3Z2) +5byz 1.65 2016 7.38 IC50=0.042uM // 4zsg.pdf (4WE) +5ceq 1.91 2015 7.38 Ki=0.042uM // 5ceo.pdf (50F) +5g3w 1.60 2016 7.38 IC50=0.042uM // 5g1c.pdf (C65) +5gvl 2.50 2017 7.38 IC50=42nM // 5gvk.pdf (GI8) +5hyr 2.27 2016 7.38 Kd=42nM // 5dx3.pdf (13-mer) +5igk 1.70 2016 7.38 Kd=41.8nM // 5igk.pdf (BMF) +5igm 1.60 2016 7.38 Kd=41.7nM // 5igk.pdf (BMF) +5lny 1.88 2017 7.38 Kd=42nM // 5lny.pdf (70K) +5tcj 2.40 2017 7.38 Kd=42nM // 5tcf.pdf (79V) +5zaj 1.65 2018 7.38 Ki=42nM // 5za7.pdf (32I) +6b22 1.93 2018 7.38 Kd=42nM // 6b1f.pdf (C8Y) +6dgt 2.60 2018 7.38 IC50=42nM // 6dgt.pdf (GFJ) +6gip 2.17 2018 7.38 IC50=0.042uM // 6gi6.pdf (EUN) +6gwe 2.30 2019 7.38 Ki=42nM // 6gwe.pdf (ODB) +6h4a 2.65 2019 7.38 Kd=42nM // 6f7i.pdf (FNB) +6pdj 1.81 2019 7.38 IC50=42nM // 6pdj.pdf (ODJ) +1b11 1.90 1998 7.39 Ki=41nM // 1b11.pdf (3TL) +1d3p 2.10 2000 7.39 Kd=41nM // 1d3p.pdf (BT3) +1fax 3.00 1997 7.39 Ki=41nM // 1fax.pdf (DX9) +1ilh 2.76 2001 7.39 Kd=41nM // 1ilh.pdf (SRL) +1jd6 2.70 2001 7.39 Kd=0.041uM // 1jd6.pdf (10-mer) +1xoe 2.20 2005 7.39 IC50=41nM // 1xoe.pdf (ABX) +2ddf 1.70 2006 7.39 IC50=41nM // 2ddf.pdf (INN) +2ei6 2.30 2008 7.39 IC50=41nM // 2ei6.pdf (D92) +2f9u 2.60 2006 7.39 Ki=0.041uM // 2f9u.pdf (5NH) +2gm9 2.30 2007 7.39 IC50=41nM // 2gj4.pdf (3TH) +2hzn 2.70 2007 7.39 IC50=41nM // 2hyy.pdf (KIN) +2hzy 1.35 2006 7.39 Ki=41nM // 2hzy.pdf (DHJ) +2qhr 2.00 2008 7.39 Kd=41nM // 2qhr.pdf (11-mer) +2upj 3.00 1996 7.39 Ki=0.041uM // 2upj.pdf (U02) +3ds9 1.76 2008 7.39 Ki=41nM // 3ds9.pdf (8-mer) +3e90 2.45 2009 7.39 Ki=41nM // 3e90.pdf (NKK) +3eq9 2.47 2009 7.39 IC50=41nM // 3eq7.pdf (X97) +3fqs 2.10 2009 7.39 IC50=41nM // 3fqe.pdf (585) +3hhu 1.59 2009 7.39 IC50=41nM // 3hhu.pdf (819) +3mna 1.50 2011 7.39 Ki=41nM // 3mna.pdf (DWH) +3otq 3.00 2010 7.39 IC50=41nM // 3otq.pdf (MZL) +3p5l 1.50 2011 7.39 Ki=40.8nM // 3p58.pdf (IT5) +3sh1 2.90 2011 7.39 Ki=41nM // 3sh1.pdf (MLK) +3vi7 2.00 2012 7.39 IC50=40.4nM // 3vi5.pdf (CBD) +4acu 1.75 2012 7.39 IC50=40.7nM // 4acu.pdf (QN7) +4jbp 2.45 2013 7.39 IC50=41nM // 4jbo.pdf (YPH) +4ln7 1.73 2013 7.39 IC50=41nM // 4ln7.pdf (1ZQ) +4na9 2.24 2014 7.39 Ki=41nM // 4na7.pdf (1T7) +4x7j 2.30 2015 7.39 IC50=41nM // 4x7h.pdf (3Z1) +4zx9 2.60 2016 7.39 Ki=0.041uM // 4zw3.pdf (4TK) +5cil 1.81 2015 7.39 Kd=41nM // 5cil.pdf (13-mer) +5j1v 2.52 2016 7.39 IC50=0.041uM // 5j1v.pdf (6FD) +5pzn 2.25 2017 7.39 IC50=0.041uM // 5pzk.pdf (8XP) +5trr 3.10 2017 7.39 IC50=0.041uM // 5tho.pdf (7HY) +6bl2 1.92 2018 7.39 IC50=41nM // 6bkx.pdf (DWS) +1b55 2.40 1999 7.40 Kd=40nM // 1b55.pdf (4IP) +1drj 2.50 1995 7.40 Kd=0.040uM // 1drj.pdf (RIP) +1f8c 1.70 2001 7.40 Ki=0.04uM // 1f8c.pdf (4AM) +1g2m 3.02 2001 7.40 Ki=40nM // 1g2m.pdf (R11) +1hkk 1.85 2004 7.40 IC50=40nM // 1hkk.pdf (3-mer) +1k1m 2.20 2001 7.40 Kd=40nM // 1k1m.pdf (FD4) +1oar 2.22 2004 7.40 Kd=40nM // 1oar.pdf (AZN) +1owh 1.61 2003 7.40 Ki=40nM // 1owh.pdf (239) +1p04 2.55 1990 7.40 Ki=40nM // 1p04.pdf (5-mer) +1q4l 2.77 2003 7.40 Kd=40nM // 1q4l.pdf (679) +1r6n 2.40 2004 7.40 Kd=40nM // 1r6n.pdf (434) +1xn3 2.00 2005 7.40 Ki=40nM // 1xn2.pdf (14-mer) +1y3g 2.10 2006 7.40 Ki=40nM // 1y3g.pdf (3-mer) +1zoe 1.77 2005 7.40 Ki=40nM // 1zoe.pdf (K25) +2bpy 1.90 1999 7.40 Ki=39.8nM // 2bpy.pdf (3IN) +2er9 2.20 1991 7.40 Ki=40nM // 2er9.pdf (8-mer) +2i3h 1.62 2006 7.40 Ki=0.04uM // 2i3h.pdf (4-mer) +2mov NMR 2014 7.40 Kd=40nM // 2mov.pdf (IOR) +2o9i 2.80 2007 7.40 IC50=40nM // 2o9i.pdf (444) +2rc9 1.96 2008 7.40 IC50=0.04uM // 2rc9.pdf (1AC) +2vj7 1.60 2008 7.40 IC50=40nM // 2vie.pdf (VG6) +2vwx 1.65 2008 7.40 IC50=0.04uM // 2vwx.pdf (7X4) +2wxm 2.80 2010 7.40 IC50=40nM // 2wxf.pdf (ZZM) +2xtn 1.90 2010 7.40 Kd=40nM // 2xtm.pdf (GTP) +2xuz 1.90 2011 7.40 Kd=0.04uM // 2xuz.pdf (EB4) +2zy1 1.78 2009 7.40 Ki=0.04uM // 2zy1.pdf (830) +3ctq 1.95 2008 7.40 IC50=40nM // 3ctq.pdf (337) +3ddu 1.56 2008 7.40 IC50=40nM // 3ddu.pdf (552) +3dei 2.80 2008 7.40 IC50=40nM // 3deh.pdf (RXB) +3dog 2.70 2008 7.40 IC50=0.04uM // 3dog.pdf (NNN) +3f18 1.13 2008 7.40 Kd=39.5nM // 3f15.pdf (HS5) +3fyk 3.50 2009 7.40 IC50=0.04uM // 3fyj.pdf (B98) +3hdm 2.60 2009 7.40 IC50=40nM // 3hdm.pdf (MMG) +3inf 1.85 2010 7.40 IC50=0.04uM // 3ind.pdf (X45) +3kf7 2.00 2009 7.40 IC50=40nM // 3kf7.pdf (L9G) +3lcd 2.50 2010 7.40 IC50=40nM // 3lcd.pdf (BDY) +3m17 2.60 2010 7.40 Kd=40nM // 3m17.pdf (15-mer) +3pj8 1.96 2011 7.40 IC50=0.04uM // 3pj8.pdf (404) +3re4 2.00 2012 7.40 Kd=40nM // 3re4.pdf (TO1) +3rlq 1.90 2011 7.40 Ki=40nM // 3rlp.pdf (3RQ) +3rwh 2.60 2012 7.40 IC50=40nM // 3rwc.pdf (8-mer) +3s3m 2.49 2011 7.40 IC50=40nM // 3s3m.pdf (DLU) +3up2 2.30 2012 7.40 Kd=40nM // 3unj.pdf (0C8) +3v5q 2.20 2012 7.40 IC50=0.04uM // 3v5q.pdf (0F4) +3vha 1.39 2012 7.40 Kd=40nM // 3vha.pdf (VHA) +3zi0 1.90 2013 7.40 Kd=0.04uM // 3zhx.pdf (FM8) +4a7b 2.20 2011 7.40 IC50=39.8nM // 4a7b.pdf (3W5) +4fse 2.65 2012 7.40 Ki=40nM // 4fse.pdf (0VA) +4hgt 1.80 2012 7.40 IC50=0.04uM // 4hgt.pdf (15G) +4idv 2.90 2013 7.40 IC50=0.04uM // 4idt.pdf (13V) +4j1i 2.05 2013 7.40 IC50=40nM // 3zlq.pdf (1HH) +4jyt 2.00 2014 7.40 Ki=0.04uM // 4jyt.pdf (N4A) +4jzi 2.00 2014 7.40 Ki=0.04uM // 4jzi.pdf (N4C) +4k2f 1.99 2014 7.40 IC50=0.04uM // 4k2f.pdf (A08) +4k69 1.50 2013 7.40 IC50=0.04uM // 4k2y.pdf (1P9) +4kn0 2.10 2013 7.40 Kd=40nM // 4kmz.pdf (MTX) +4len 1.50 2014 7.40 Ki=0.04uM // 4len.pdf (2GK) +4lv1 1.74 2014 7.40 Ki=0.04uM // 4lv0.pdf (NL9) +4oty 2.35 2014 7.40 IC50=0.04uM // 4oty.pdf (LUR) +4qjo 1.80 2015 7.40 Kd=40nM // 4qiy.pdf (V1F) +4rab 2.26 2015 7.40 Ki=0.04uM // 4rab.pdf (3L3) +4rfz 1.17 2014 7.40 IC50=40nM // 4rfy.pdf (3OV) +4rrv 1.41 2014 7.40 Kd=40nM // 4rqk.pdf (15-mer) +4rz1 2.60 2015 7.40 IC50=0.04uM // 4rz1.pdf (3ZN) +4twc 1.70 2014 7.40 IC50=0.040uM // 4twc.pdf (37J) +4w9x 2.14 2014 7.40 Kd=39.8nM // 4w9w.pdf (3JW) +4whh 1.90 2014 7.40 IC50=0.04uM // 4rcp.pdf (5-mer) +4wx7 2.40 2015 7.40 IC50=0.04uM // 4wx4.pdf (3VJ) +4x0u 1.95 2015 7.40 Ki=0.04uM // 4x0u.pdf (3W9) +4z83 1.80 2015 7.40 Ki=40nM // 4z83.pdf (4L7) +5ags 1.47 2016 7.40 Kd=0.040uM // 5agr.pdf (38Y) +5apj 2.08 2015 7.40 IC50=0.04uM // 5aph.pdf (76E) +5cf4 2.38 2015 7.40 IC50=40nM // 5cf4.pdf (50Y) +5epy 2.30 2016 7.40 Kd=39.9nM // 5epn.pdf (5R2) +5fi7 2.50 2016 7.40 IC50=40nM // 5fi2.pdf (5XZ) +5hmk 2.17 2016 7.40 IC50=0.04uM // 5hmh.pdf (62Q) +5i3m 2.17 2016 7.40 IC50=40nM // 5i0l.pdf (67F) +5l2i 2.75 2016 7.40 Kd=40.1nM // 5l2i.pdf (LQQ) +5m29 1.50 2017 7.40 Kd=40nM // 5m29.pdf (CBY) +5m44 2.71 2017 7.40 Ki=40nM // 5m44.pdf (7EY) +5m4c 1.94 2017 7.40 Ki=40nM // 5m44.pdf (7EY) +5oqw 2.31 2018 7.40 IC50<40nM // 5oqw.pdf (A4E) +5qby 2.25 2017 7.40 IC50=40nM // 3mpe.pdf (N2A) +5tuz 1.95 2017 7.40 Kd=40nM // 5tuy.pdf (7L6) +5yso 2.50 2018 7.40 IC50=0.04uM // 5yso.pdf (90C) +6a94 2.90 2019 7.40 Ki=40nM // 6a93.pdf (ZOT) +6b1x 1.45 2018 7.40 Kd=40nM // 6b1f.pdf (C9D) +6b1y 1.80 2018 7.40 Kd=40nM // 6b1f.pdf (CD7) +6ew3 2.14 2018 7.40 IC50=0.04uM // 5jmx.pdf (S3C) +6ez6 2.04 2017 7.40 IC50=39.81nM // 6eyz.pdf (C5Z) +6frf 2.10 2018 7.40 IC50=0.040uM // 5eic.pdf (E3T) +6g9k 1.94 2018 7.40 IC50=40nM // 6g8x.pdf (ESK) +6ib0 2.60 2019 7.40 IC50=40nM // 6ib0.pdf (H8Z) +6im4 1.93 2019 7.40 Kd=40nM // 6im4.pdf (6-mer) +6n0q 2.04 2019 7.40 IC50=0.04uM // 6n0p.pdf (K7S) +6o4x 2.30 2019 7.40 Ki=40nM // 6o4w.pdf (AA) +6o6f 1.60 2019 7.40 IC50=0.04uM // 6o6f.pdf (LOD) +6r7j 1.84 2019 7.40 IC50=39.8nM // 6r7a.pdf (JUN) +6s07 1.04 2019 7.40 Kd=40nM // 6s07.pdf (17-mer) +6u9v 2.90 2019 7.40 Kd=40nM // 6u9v.pdf (GDP) +1cpi 2.05 1996 7.41 IC50=39nM // 1cpi.pdf (5-mer) +1dwc 3.00 1994 7.41 Ki=39nM // 1dwc.pdf (MIT) +1ik4 2.00 2001 7.41 Ki=39nM // 1ik4.pdf (PGH) +1veb 2.89 2005 7.41 IC50=39nM // 1veb.pdf (I05) +1ym4 2.25 2006 7.41 IC50=0.039uM // 1ym4.pdf (5-mer) +2fjn 2.20 2006 7.41 IC50=39nM // 2fjm.pdf (073) +2gd8 1.46 2007 7.41 IC50=39nM // 2gd8.pdf (PO1) +2q2a 1.79 2008 7.41 Kd=0.039uM // 2pvu.pdf (ARG) +2yi5 2.50 2012 7.41 Kd=39nM // 2yi0.pdf (YI5) +2zzu 2.50 2009 7.41 IC50=39nM // 2zzu.pdf (359) +3bgm 1.60 2008 7.41 IC50=38.5nM // 3bgm.pdf (9-mer) +3cst 3.20 2008 7.41 IC50=0.039uM // 3csf.pdf (E52) +3efj 2.60 2008 7.41 Ki=39nM // 3efj.pdf (MT3) +3s5y 2.10 2012 7.41 Ki=39.1nM // 3s5y.pdf (DGJ) +3u4r 2.00 2011 7.41 IC50=39nM // 3u4o.pdf (08F) +3uo5 2.70 2012 7.41 Kd=39nM // 3unj.pdf (0BX) +3zns 2.45 2013 7.41 Ki=39nM // 3znr.pdf (NU7) +4j21 1.93 2013 7.41 Kd=39nM // 3w51.pdf (AJ6) +4jvb 1.75 2013 7.41 Kd=39nM // 4jv6.pdf (1M0) +4l2x 2.55 2014 7.41 IC50=39nM // 4jvj.pdf (YL2) +4mw0 2.20 2014 7.41 IC50=39nM // 4mvw.pdf (392) +4p5z 2.00 2014 7.41 Kd=39.3nM // 4p4c.pdf (Q7M) +4p7m 3.02 2014 7.41 Ki=39nM // 4p7m.pdf (2OE) +4ps7 2.69 2014 7.41 Ki=39nM // 4ps3.pdf (2WJ) +4qpl 1.90 2014 7.41 Kd=39nM // 4qpl.pdf (V3L) +4qsm 3.00 2014 7.41 IC50=39nM // 4qsm.pdf (38K) +4r02 2.50 2014 7.41 IC50=39nM // 4r02.pdf (3E5) +4r92 1.71 2014 7.41 Ki=39nM // 4r8y.pdf (3KU) +4wn5 1.15 2015 7.41 Kd=39nM // 4wn5.pdf (MVC) +5ael 2.60 2015 7.41 Kd=39.2nM // 5ael.pdf (QAF) +5dx3 2.09 2016 7.41 Kd=39nM // 5dx3.pdf (13-mer) +5ea6 2.75 2015 7.41 Kd=39nM // 5ea3.pdf (5NP) +5hls 2.18 2016 7.41 IC50=0.039uM // 5hls.pdf (62G) +5ne5 1.05 2017 7.41 Kd=39nM // 5ne5.pdf (KIF) +5q0p 1.80 2017 7.41 IC50=0.039uM // 5q0i.pdf (9LA) +6fyz 2.15 2018 7.41 Kd=0.039uM // 6fyz.pdf (EBE) +6g01 1.61 2019 7.41 Ki=39nM // 6g01.pdf (EEW) +6p1d 2.40 2019 7.41 IC50=39nM // 6p1d.pdf (NQ1) +1bmq 2.50 1998 7.42 IC50=38nM // 1bmq.pdf (MNO) +1q5k 1.94 2004 7.42 Ki=38nM // 1q5k.pdf (TMU) +1t32 1.85 2005 7.42 Ki=38nM // 1t32.pdf (OHH) +1y6b 2.10 2005 7.42 IC50=38nM // 1y6b.pdf (AAX) +2aow 2.97 2005 7.42 Ki=38.2nM // 2aow.pdf (THA) +2aox 3.12 2005 7.42 Ki=38.2nM // 2aox.pdf (THA) +2fl6 2.50 2006 7.42 IC50=38nM // 2fl6.pdf (N5T) +2p2i 2.40 2007 7.42 IC50=38nM // 2p2h.pdf (608) +2pou 1.60 2007 7.42 Ki=38nM // 2pou.pdf (I7A) +2xys 1.91 2011 7.42 Ki=38nM // 2xys.pdf (SY9) +2zu4 1.93 2009 7.42 Ki=38nM // 2zu3.pdf (ZU3) +3g8i 2.20 2009 7.42 IC50=0.038uM // 3g8i.pdf (RO7) +3l5r 1.94 2010 7.42 IC50=38nM // 3l5p.pdf (47X) +3qkm 2.20 2011 7.42 IC50=38nM // 3qkm.pdf (SM9) +3ryy 1.16 2011 7.42 Kd=38nM // 3ryj.pdf (RYY) +3zm9 1.90 2013 7.42 Kd=38nM // 3zm9.pdf (QMQ) +4at5 1.71 2012 7.42 IC50=0.038uM // 4at3.pdf (MUJ) +4az0 2.17 2012 7.42 IC50=0.038uM // 4az0.pdf (S61) +4ded 3.05 2012 7.42 IC50=38.2nM // 3up7.pdf (NHU) +4dxj 2.35 2013 7.42 IC50=38.0nM // 4dwb.pdf (0M9) +4gtv 1.95 2012 7.42 IC50=38nM // 4gtm.pdf (7TR) +4ojr 1.82 2014 7.42 IC50~38nM // 4ojr.pdf (2SQ) +4p7s 2.87 2014 7.42 Ki=38nM // 4p7m.pdf (2OK) +4wwo 2.30 2014 7.42 IC50=0.0380uM // 4wwn.pdf (3VD) +5cao 2.60 2015 7.42 Ki=38nM // 5c8k.pdf (4ZG) +5dh3 2.47 2016 7.42 IC50=38.1nM // 5dh3.pdf (5BS) +5fxr 2.40 2016 7.42 IC50=0.038uM // 5fxq.pdf (8LN) +5i24 1.85 2016 7.42 IC50=37.8nM // 5i23.pdf (66U) +5jf3 1.60 2016 7.42 Ki=38nM // 5jez.pdf (SF5) +5jm4 2.34 2017 7.42 Kd=38nM // 5jm4.pdf (11-mer) +5kx8 2.67 2016 7.42 IC50=38nM // 5kx7.pdf (6YE) +5lyx 1.90 2017 7.42 IC50=0.038uM // 5lyw.pdf (7BF) +5nk3 1.59 2017 7.42 Kd=38nM // 5njz.pdf (92Q) +5nmf 2.89 2017 7.42 Kd=0.038uM // 5nmd.pdf (9-mer) +5npd 1.95 2017 7.42 IC50=38nM // 5npb.pdf (94B) +5tw5 1.85 2017 7.42 Kd=38.1nM // 5tw2.pdf (7LM) +5wac 2.06 2017 7.42 Ki=38nM // 5wac.pdf (A1M) +6duh 2.00 2018 7.42 IC50=38nM // 6c0j.pdf (K5C) +6ei5 2.20 2018 7.42 Kd=38.3nM // 6ei5.pdf (B5Q) +6fa3 1.82 2018 7.42 Kd=0.038uM // 5ocg.pdf (D1Z) +6h4s 2.45 2019 7.42 IC50=0.038uM // 6h4o.pdf (FQE) +6qaf 1.61 2019 7.42 Kd=38nM // 6qaf.pdf (XC3) +1b5j 1.80 1999 7.43 Kd=37nM // 1b5j.pdf (3-mer) +1fl6 2.80 2001 7.43 Kd=37nM // 1fl6.pdf (AAH) +1pi4 1.39 2004 7.43 Ki=37nM // 1pi4.pdf (SM3) +1vyw 2.30 2004 7.43 IC50=37nM // 1vyw.pdf (292) +2bak 2.20 2005 7.43 Kd=37nM // 2bak.pdf (AQZ) +2bks 2.20 2006 7.43 IC50=37nM // 2bks.pdf (PZ1) +2i72 2.20 2007 7.43 Ki=37nM // 2i72.pdf (VA1) +2isv 2.30 2006 7.43 Ki=37nM // 2isv.pdf (PGH) +2isw 1.75 2006 7.43 Ki=37nM // 2isv.pdf (PGH) +3dm6 2.60 2008 7.43 IC50=37nM // 3dm6.pdf (757) +3mmf 1.50 2011 7.43 Ki=37nM // 3mmf.pdf (D9H) +3omm 2.10 2011 7.43 IC50=37nM // 3omm.pdf (OMM) +3q3t 2.60 2011 7.43 IC50=37nM // 3q3t.pdf (RX0) +3vqu 2.40 2012 7.43 IC50=37nM // 3vqu.pdf (O22) +4aq3 2.40 2012 7.43 IC50=37nM // 4aq3.pdf (398) +4d2v 2.45 2014 7.43 IC50=0.037uM // 4d2p.pdf (45R) +4o05 1.79 2014 7.43 Ki=37nM // 4o04.pdf (2Q9) +4ogi 1.73 2014 7.43 Kd=37nM // 4ogi.pdf (R78) +4ov5 2.20 2014 7.43 IC50=36.9nM // 4ov5.pdf (14-mer) +4qgd 1.80 2014 7.43 Kd=37nM // 4qem.pdf (PZZ) +4qpa 2.85 2015 7.43 IC50=0.037uM // 4qp1.pdf (35W) +4y16 2.60 2015 7.43 Kd=37.1nM // 4y16.pdf (48G) +5aeh 1.85 2016 7.43 IC50=0.037uM // 5adq.pdf (8IR) +5db0 1.50 2016 7.43 IC50=37nM // 5db0.pdf (58P) +5lmk 2.40 2017 7.43 IC50=0.037uM // 5lmk.pdf (6ZK) +5ufo 2.80 2017 7.43 Kd=0.037uM // 5ufo.pdf (87J) +6cck 1.61 2018 7.43 IC50=0.037uM // 6cck.pdf (EXJ) +6ed6 2.86 2018 7.43 IC50=0.037uM // 6e99.pdf (J0P) +6eol 1.50 2018 7.43 Kd=0.037uM // 6eog.pdf (BKH) +6f86 1.90 2019 7.43 IC50=37nM // 6f86.pdf (CWW) +6rfi 2.31 2019 7.43 IC50=0.037uM // 6rfi.pdf (K1H) +1ciz 1.64 1999 7.44 Ki=36nM // 1ciz.pdf (DPS) +1eou 2.10 2002 7.44 IC50=36nM // 1eou.pdf (SMS) +1qb9 1.80 2000 7.44 Ki=36nM // 1qb9.pdf (806) +1sc8 2.40 2004 7.44 Ki=0.036uM // 1sc8.pdf (2IN) +1vzq 1.54 2005 7.44 Ki=36nM // 1vzq.pdf (SHY) +1ysi NMR 2005 7.44 Ki=0.036uM // 1ysi.pdf (N3B) +2cfg 1.55 2007 7.44 Ki=36nM // 2cfg.pdf (R4A) +2f7o 1.43 2006 7.44 Ki=0.036uM // 2f7o.pdf (MSN) +2oxn 1.70 2007 7.44 Ki=36nM // 2oxn.pdf (OAN) +2qbq 2.10 2008 7.44 Ki=0.036uM // 2qbp.pdf (4B3) +2r38 1.81 2008 7.44 Ki=0.036uM // 2r38.pdf (G4G) +2vx9 1.65 2009 7.44 Kd=36nM // 2vx9.pdf (RBF) +2x6j 3.50 2010 7.44 IC50=36nM // 2x6f.pdf (093) +2ydm 2.44 2011 7.44 IC50=36.4nM // 2ydm.pdf (SLC) +3apc 2.54 2011 7.44 IC50=0.036uM // 3apc.pdf (MMD) +3dx0 1.70 2009 7.44 Ki=36nM // 3dx0.pdf (MSN) +3fea 1.33 2009 7.44 Kd=36nM // 3fe7.pdf (10-mer) +3gp0 1.90 2009 7.44 Kd=36nM // 3gp0.pdf (NIL) +3jzr 2.10 2009 7.44 IC50=36nM // 3jzo.pdf (12-mer) +3lbl 1.60 2010 7.44 Ki=36nM // 3lbl.pdf (MI6) +3ogp 1.70 2011 7.44 IC50=36nM // 3ogp.pdf (017) +3p3h 1.50 2011 7.44 Ki=36nM // 3p3h.pdf (84A) +3qkv 3.10 2011 7.44 IC50=36nM // 3qj9.pdf (QKV) +3shz 2.45 2011 7.44 IC50=35.9nM // 3shy.pdf (5CO) +3w33 1.70 2013 7.44 IC50=36nM // 3w32.pdf (W19) +3znr 2.40 2013 7.44 Ki=36nM // 3znr.pdf (NU9) +4avj 2.10 2012 7.44 Kd=36.5nM // 4auy.pdf (J73) +4f3i 1.40 2012 7.44 Kd=36.1nM // 2lsp.pdf (0S6) +4i0s 1.98 2013 7.44 IC50=36nM // 4i0r.pdf (1B5) +4k8s 2.39 2013 7.44 IC50=36nM // 4k8s.pdf (1QT) +4m2v 1.72 2013 7.44 Ki=36nM // 4m2r.pdf (BZ1) +4o0r 2.40 2014 7.44 Ki=36nM // 4o0r.pdf (X4Z) +4qls 2.80 2014 7.44 IC50=36nM // 4qlq.pdf (37Y) +4x21 1.95 2015 7.44 Kd=36nM // 4x21.pdf (3WH) +4z2i 2.00 2015 7.44 IC50=0.036uM // 4z2g.pdf (M6B) +4z8m 2.95 2015 7.44 Kd=36nM // 4z8m.pdf (19-mer) +5aaf 2.78 2015 7.44 IC50=0.036uM // 5aad.pdf (NL4) +5b6g 1.99 2017 7.44 Kd=36nM // 5b6g.pdf (9-mer) +5f02 1.43 2016 7.44 IC50=36nM // 5edb.pdf (5T9) +5h22 1.50 2017 7.44 IC50=36nM // 5h22.pdf (7FT) +5kx7 2.80 2016 7.44 IC50=36nM // 5kx7.pdf (6YD) +5ngu 2.74 2017 7.44 IC50=0.036uM // 5ngu.pdf (8X2) +5xpp 2.85 2018 7.44 IC50=36nM // 5xpl.pdf (8BF) +6ceh 1.43 2018 7.44 Ki=36.5nM // 6ceh.pdf (EZ1) +6dkp 2.97 2019 7.44 Kd=36.4nM // 6d78.pdf (10-mer) +6mdc 2.14 2019 7.44 IC50=0.036uM // 6mdc.pdf (JEA) +6nrj 1.65 2019 7.44 IC50=36nM // 6nrf.pdf (KYJ) +6o0o 2.00 2019 7.44 Ki=36nM // 6o0k.pdf (F3Q) +1n0s 2.00 2003 7.45 Kd=35.2nM // 1n0s.pdf (FLU) +2ccb 1.65 2006 7.45 Kd=35.76nM // 2ccb.pdf (RBF) +3oy3 1.95 2010 7.45 IC50=35.8nM // 3oxz.pdf (XY3) +3u7m 2.15 2012 7.45 Ki=35.1nM // 3u7m.pdf (FHF) +4azi 1.98 2013 7.45 Kd=35.56nM // 4az5.pdf (OAN) +4r6v 2.35 2014 7.45 IC50=35.3nM // 4qqc.pdf (FI3) +6pyc 3.60 2019 7.45 Kd=35.8nM // 6pyc.pdf (P4S) +1e9h 2.50 2001 7.46 IC50=35nM // 1e9h.pdf (INR) +1iq1 2.80 2001 7.46 Kd=35nM // 1iq1.pdf (11-mer) +1my8 1.72 2003 7.46 Ki=35nM // 1my8.pdf (SM3) +1sqo 1.84 2004 7.46 Ki=0.035uM // 1sqo.pdf (UI2) +1yei 1.90 1999 7.46 Kd=35nM // 1yei.pdf (PGG) +1yej 1.85 1999 7.46 Kd=35nM // 1yej.pdf (PNF) +2g71 2.20 2007 7.46 Ki=35nM // 2g70.pdf (FTS) +2p53 2.10 2007 7.46 Ki=35nM // 2p53.pdf (NNG) +2yc5 1.60 2011 7.46 IC50=0.035uM // 2yc3.pdf (6BC) +3ctj 2.50 2008 7.46 IC50=0.035uM // 3cth.pdf (320) +3fed 1.29 2009 7.46 Ki=34.6nM // 3fec.pdf (BIX) +3g5y 1.59 2010 7.46 Kd=35nM // 3g5v.pdf (16-mer) +3hqw 1.70 2009 7.46 IC50=35nM // 3hqw.pdf (PF4) +3ikc 2.60 2009 7.46 Kd=0.035uM // 3ijh.pdf (2-mer) +3kcf 2.80 2009 7.46 Ki=0.035uM // 3kcf.pdf (JZO) +3kxz 2.37 2010 7.46 IC50=35nM // 3kxz.pdf (925) +3kyg 2.10 2010 7.46 Kd=34.3nM // 3kyf.pdf (5GP) +3le6 2.00 2010 7.46 IC50=0.035uM // 3le6.pdf (2BZ) +3nlb 1.90 2011 7.46 IC50=35nM // 3nlb.pdf (5BE) +3ocz 1.35 2011 7.46 Ki=35nM // 3ocz.pdf (SRA) +3rde 1.89 2012 7.46 IC50=0.035uM // 3rde.pdf (OYP) +3rwq 2.55 2011 7.46 Ki=35nM // 3rwp.pdf (3RW) +3sv6 1.40 2012 7.46 Ki=34.4nM // 3su0.pdf (SV6) +3t2w 1.50 2012 7.46 Kd=35nM // 3szj.pdf (BTN) +3uvp 2.40 2012 7.46 IC50=0.035uM // 3uvp.pdf (048) +3zuk 2.60 2011 7.46 Ki=35nM // 3zuk.pdf (RDF) +4aa0 1.80 2012 7.46 IC50=35nM // 4a9y.pdf (AA0) +4cpr 1.80 2014 7.46 Ki=35nM // 4coe.pdf (378) +4dff 2.11 2012 7.46 Ki=35nM // 4dff.pdf (0JP) +4fhh 2.33 2012 7.46 IC50=35nM // 4fhh.pdf (0U3) +4npv 2.40 2014 7.46 IC50=35nM // 4npv.pdf (0NK) +4ohp 2.40 2014 7.46 IC50=35nM // 4ohk.pdf (2TJ) +4or0 2.58 2014 7.46 Kd=35nM // 4or0.pdf (NPS) +4p4i 1.87 2015 7.46 IC50=35nM // 4p44.pdf (2G5) +4puj 1.42 2014 7.46 Kd=35.0nM // 4puj.pdf (CKR) +4q4o 1.35 2014 7.46 Kd=34.3nM // 4q4o.pdf (2YM) +4rx8 1.59 2015 7.46 IC50=35nM // 4rx7.pdf (3YX) +4w4w 1.90 2015 7.46 IC50=34.7nM // 4w4v.pdf (3HJ) +5aae 3.11 2015 7.46 IC50=0.035uM // 5aad.pdf (7HD) +5edr 2.60 2015 7.46 Ki=34.3nM // 5edq.pdf (5N4) +5f61 1.45 2017 7.46 Kd=35nM // 5f5z.pdf (5W0) +5fdc 1.75 2016 7.46 Ki=34.8nM // 5fdc.pdf (5WN) +5hg9 2.15 2016 7.46 Ki=35nM // 5hg5.pdf (63A) +5maj 1.00 2017 7.46 Ki=35nM // 5mae.pdf (7KH) +5msb 1.30 2018 7.46 Kd=35nM // 5llc.pdf (V13) +5nf6 2.55 2017 7.46 Ki=35nM // 5neb.pdf (8VN) +5nlk 1.80 2018 7.46 Kd=0.035uM // 5nlk.pdf (92E) +5nve 1.50 2018 7.46 IC50=35nM // 5nsx.pdf (9AQ) +5tyj 1.75 2017 7.46 IC50=35nM // 5tyj.pdf (7ND) +6a6k 2.90 2019 7.46 IC50=35nM // 6a6k.pdf (9S6) +6e92 1.77 2019 7.46 Kd=35nM // 6e8p.pdf (HZY) +6gxb 1.35 2019 7.46 Ki=35nM // 6gxb.pdf (FF5) +6huu 2.80 2019 7.46 IC50=35nM // 6htb.pdf (GTW) +6k1q 2.70 2019 7.46 IC50=35nM // 6k1q.pdf (D2U) +6qft 2.70 2019 7.46 IC50=35nM // 6qft.pdf (J0B) +6qfu 1.80 2019 7.46 Kd=35nM // 6qfu.pdf (J0K) +6qmk 1.72 2019 7.46 Kd=0.035uM // 6qmc.pdf (J8H) +1h8l 2.60 2002 7.47 Ki=34nM // 1h8l.pdf (GEM) +1ogu 2.60 2003 7.47 IC50=0.034uM // 1ogu.pdf (ST8) +1xh4 2.45 2005 7.47 Kd=34nM // 1xh4.pdf (R69) +2nm1 2.15 2006 7.47 Kd=34nM // 2nm1.pdf (17-mer) +2pzy 2.90 2007 7.47 IC50=34nM // 2pzy.pdf (B18) +2wxq 2.70 2010 7.47 IC50=34nM // 2wxf.pdf (ZZQ) +2x7o 3.70 2010 7.47 IC50=34nM // 2x7o.pdf (ZOP) +3el0 2.00 2009 7.47 Kd=34.1nM // 3ekp.pdf (1UN) +3f3w 2.60 2009 7.47 IC50=34nM // 3f3v.pdf (1BU) +3gb2 2.40 2010 7.47 IC50=34nM // 3gb2.pdf (G3B) +3oe4 1.49 2011 7.47 Ki=34nM // 3nw9.pdf (610) +3own 2.00 2010 7.47 Ki=34nM // 3own.pdf (3OX) +3shj 2.80 2011 7.47 Ki=34nM // 3shj.pdf (H10) +3wab 2.15 2013 7.47 IC50=34nM // 3wab.pdf (DDW) +3zw3 2.80 2011 7.47 IC50=34nM // 3zvv.pdf (ZW3) +4abj 1.45 2012 7.47 Ki=34nM // 4abi.pdf (13-mer) +4fil 2.40 2013 7.47 Kd=0.034uM // 4fil.pdf (0UE) +4ge6 1.40 2012 7.47 Ki=34nM // 4ge2.pdf (B26) +5e8a 1.50 2016 7.47 Kd=0.034uM // 5e88.pdf (5KS) +5fas 1.74 2016 7.47 Kd=0.034uM // 5fa7.pdf (5VR) +5j9l 2.75 2017 7.47 IC50=34nM // 5e7r.pdf (6HF) +5jt2 2.70 2016 7.47 IC50=33.5nM // 5jrq.pdf (6NC) +5lay 2.71 2016 7.47 IC50=34nM // 5lav.pdf (6SS) +5mft 1.59 2017 7.47 Ki=34nM // 5mfr.pdf (7MF) +5ntq 2.26 2017 7.47 IC50=33.8nM // 5nti.pdf (444) +5ny3 1.40 2018 7.47 Ki=33.9nM // 5nxg.pdf (9E8) +5o07 1.80 2017 7.47 Ki=33.8nM // 5o07.pdf (1VQ) +5ogb 1.80 2018 7.47 Kd=34nM // 5ogb.pdf (9U5) +5tmp 1.98 1998 7.47 Kd=34nM // 5tmp.pdf (Z5A) +5v1b 2.49 2017 7.47 IC50=0.034uM // 5v18.pdf (8UY) +6b1e 1.77 2017 7.47 IC50=34nM // 6b1e.pdf (LF7) +6maj 2.14 2019 7.47 Kd=0.034uM // 6maj.pdf (JAV) +1fls NMR 2001 7.48 IC50=33nM // 1fls.pdf (WAY) +1iiq 1.83 2002 7.48 Ki=33nM // 1iiq.pdf (0ZR) +1k6c 2.20 2002 7.48 Kd=33nM // 1k6c.pdf (MK1) +1rev 2.60 1996 7.48 Ki=33nM // 1rev.pdf (TB9) +1tvr 3.00 1997 7.48 IC50=33nM // 1tvr.pdf (TB9) +1u71 2.20 2005 7.48 Ki=33nM // 1u71.pdf (MXA) +1wok 3.00 2005 7.48 IC50=33nM // 1wok.pdf (CNQ) +1y2j 2.55 2005 7.48 IC50=0.033uM // 1y2j.pdf (7DE) +2c9t 2.25 2006 7.48 IC50=33nM // 2c9t.pdf (13-mer) +2qhy 1.85 2008 7.48 Ki=33nM // 2qhy.pdf (MZ1) +2qwe 2.00 1998 7.48 Ki=0.033uM // 2qwe.pdf (GNA) +2vie 1.90 2008 7.48 IC50=33nM // 2vie.pdf (VG0) +3fdn 1.90 2009 7.48 IC50=33nM // 3fdn.pdf (MMH) +3h0a 2.10 2009 7.48 Ki=33nM // 3gz9.pdf (D30) +3l16 2.90 2010 7.48 IC50=33nM // 3l13.pdf (JZX) +3l3l 2.50 2010 7.48 Ki=33nM // 3l3l.pdf (L3L) +3o6m 2.40 2010 7.48 Kd=33nM // 3o6k.pdf (9-mer) +3qxm 1.65 2011 7.48 Ki=33nM // 2zns.pdf (NDZ) +3u92 1.90 2012 7.48 Ki=32.8nM // 3u92.pdf (KAI) +3vbg 2.80 2012 7.48 IC50=33nM // 3u15.pdf (03M) +3wf6 2.03 2014 7.48 IC50=33nM // 3we4.pdf (FZ9) +4bcd 1.50 2013 7.48 IC50=33nM // 4bcb.pdf (TDV) +4bqw 1.79 2013 7.48 IC50=0.033uM // 4bqw.pdf (QNM) +4e0w 2.35 2012 7.48 Ki=33nM // 4e0w.pdf (KAI) +4jt8 2.26 2013 7.48 IC50=0.033uM // 4jsr.pdf (1NR) +4pgb 2.80 2015 7.48 Kd=33nM // 4pg9.pdf (9-mer) +4q2k 2.20 2014 7.48 Ki=33nM // 4q2k.pdf (5BF) +4w9w 1.72 2014 7.48 Kd=33.1nM // 4w9w.pdf (YDJ) +5a5v 2.04 2016 7.48 Kd=33nM // 5a5d.pdf (PXJ) +5emj 2.27 2016 7.48 IC50=33nM // 5emj.pdf (5QJ) +5gr9 2.77 2016 7.48 Kd=33nM // 5gr9.pdf (12-mer) +5i89 1.07 2016 7.48 IC50=0.033uM // 5i83.pdf (69B) +5l01 1.90 2017 7.48 IC50=33nM // 5l01.pdf (6Z4) +5tol 2.51 2016 7.48 IC50=33nM // 5tol.pdf (7H3) +5w4r 3.00 2017 7.48 Kd=33nM // 5w4r.pdf (9WD) +6dl2 1.47 2019 7.48 Ki=33nM // 6dl2.pdf (GUJ) +6dne 2.96 2018 7.48 Ki=33.3nM // 6djc.pdf (H1V) +6eya 2.10 2018 7.48 Kd=33nM // 6ei5.pdf (C4K) +6h7b 1.89 2018 7.48 Kd=33nM // 6h7b.pdf (14-mer) +6qau 2.48 2019 7.48 Kd=32.9nM // 6qas.pdf (1FV) +1ewj 2.50 2001 7.49 Kd=32nM // 1ewj.pdf (BLM) +1oir 1.91 2003 7.49 IC50=0.032uM // 1oir.pdf (HDY) +2br8 2.40 2005 7.49 Kd=32.6nM // 2br8.pdf (17-mer) +2cfd 1.60 2007 7.49 Ki=32nM // 2cfd.pdf (R4A) +2fvc 2.00 2007 7.49 IC50=32nM // 2fvc.pdf (888) +2hh5 1.80 2006 7.49 Ki=0.032uM // 2hh5.pdf (GNQ) +2hhn 1.55 2007 7.49 Ki=32nM // 2hhn.pdf (GNQ) +2xdm 2.40 2010 7.49 Ki=32nM // 2xdm.pdf (BO8) +2ynd 1.89 2014 7.49 Ki=32nM // 2ynd.pdf (646) +3d4l 2.00 2008 7.49 IC50=32nM // 3d4l.pdf (605) +3eu5 2.80 2009 7.49 Kd=32nM // 3eu5.pdf (GBO) +3m6r 2.40 2011 7.49 Kd=32nM // 3m6r.pdf (BB2) +3nyx 2.50 2010 7.49 Ki=32nM // 3nyx.pdf (TZ1) +3pdc 2.60 2011 7.49 IC50=32nM // 3pdc.pdf (ZYI) +3ska 1.73 2011 7.49 IC50=32nM // 3ska.pdf (053) +4b1d 1.95 2012 7.49 IC50=0.032uM // 4b1c.pdf (6TG) +4emr 1.75 2012 7.49 Kd=32.1nM // 4emf.pdf (MGP) +4g2l 3.00 2013 7.49 IC50=32nM // 4e90.pdf (0WL) +4hni 2.74 2012 7.49 IC50=32nM // 4hnf.pdf (16W) +4kb7 1.85 2013 7.49 IC50=32nM // 4kai.pdf (690) +4kbi 2.06 2013 7.49 IC50=32nM // 4kai.pdf (1C0) +4kwp 1.25 2014 7.49 IC50=0.032uM // 4kwp.pdf (EXX) +4l6t 1.86 2013 7.49 Kd=32nM // 4l6t.pdf (5-mer) +4myq 1.90 2014 7.49 IC50=32nM // 4myq.pdf (19T) +4tk5 2.02 2014 7.49 IC50=32nM // 4pml.pdf (UHB) +4uvv 1.90 2015 7.49 IC50=32nM // 4uvl.pdf (W8L) +4w7p 2.80 2014 7.49 IC50=32nM // 4w7p.pdf (3J7) +4xg7 1.76 2015 7.49 IC50=32.6nM // 4xg3.pdf (X7G) +5doh 1.05 2016 7.49 Kd=32nM // 5dog.pdf (5DU) +5nud 2.50 2018 7.49 Kd=32nM // 5nud.pdf (99K) +5vih 2.40 2017 7.49 Ki=32.2nM // 5dex.pdf (5DZ) +6b16 2.29 2017 7.49 Ki=32nM // 6b16.pdf (C7Y) +6dn5 2.40 2019 7.49 Kd=32nM // 6dn5.pdf (7-mer) +6ehh 2.40 2018 7.49 IC50=32nM // 5mze.pdf (2GE) +6gin 2.20 2018 7.49 IC50=0.032uM // 6gi6.pdf (IR2) +6hhp 1.80 2019 7.49 Kd=32nM // 6hhp.pdf (8-mer) +3peq 2.40 2011 7.50 IC50=31.6nM // 3peq.pdf (3EQ) +3srv 1.95 2011 7.50 IC50=31.6nM // 3srv.pdf (S19) +4cpw 1.70 2014 7.50 Ki=31.5nM // 4coe.pdf (V78) +5mwp 1.82 2018 7.50 Ki=31.6nM // 5mwp.pdf (ECV) +6fu5 3.26 2018 7.50 IC50=31.6nM // 6fu5.pdf (E7N) +6hk3 2.35 2019 7.50 Kd=31.4nM // 6hk3.pdf (G8B) +6otg 1.50 2019 7.50 Ki=31.4nM // 6otg.pdf (4UY) +1pf8 2.51 2003 7.51 Ki=0.031uM // 1pf8.pdf (SU9) +2uw5 2.14 2007 7.51 IC50=31nM // 2uw3.pdf (GVN) +2vwo 1.60 2009 7.51 Ki=31nM // 2vvc.pdf (LZG) +2xru 2.90 2010 7.51 IC50=31nM // 2xru.pdf (400) +2ydo 3.00 2011 7.51 Ki=30.9nM // 2ydo.pdf (ADN) +3n2v 1.55 2010 7.51 Ki=31nM // 3n2u.pdf (JT5) +3o6l 2.10 2010 7.51 Kd=31nM // 3o6k.pdf (15-mer) +3oeu 2.60 2011 7.51 IC50=31nM // 3oeu.pdf (OEU) +3og7 2.45 2010 7.51 IC50=31nM // 3og7.pdf (032) +3ovx 1.49 2010 7.51 IC50=31nM // 3ovx.pdf (O64) +3p9j 2.80 2011 7.51 IC50=31nM // 3p9j.pdf (P9J) +3tjc 2.40 2011 7.51 IC50=31nM // 3tjc.pdf (0TP) +4af3 2.75 2012 7.51 IC50=31nM // 4af3.pdf (VX6) +4hdp 1.22 2013 7.51 Ki=30.9nM // 4hdb.pdf (G52) +4j3j 3.20 2014 7.51 IC50=0.031uM // 4j3j.pdf (D3C) +4qf8 1.65 2014 7.51 Kd=31nM // 4qem.pdf (SPD) +4xyc 3.30 2015 7.51 IC50=31nM // 4xyc.pdf (2K9) +4yqm 2.38 2016 7.51 IC50=31nM // 4yqm.pdf (4G9) +4zph 2.80 2015 7.51 Kd=31nM // 4zp4.pdf (PRL) +5byi 1.15 2015 7.51 Ki=30.7nM // 5byi.pdf (4WA) +5e2w 1.50 2016 7.51 Kd=31nM // 5e2t.pdf (18-mer) +5ety 2.90 2016 7.51 IC50=31nM // 5ety.pdf (K56) +5jjm 2.15 2017 7.51 Kd=30.6nM // 5jjm.pdf (8-mer) +5ly3 1.60 2016 7.51 Kd=31nM // 5ly3.pdf (16-mer) +5mxx 1.75 2017 7.51 IC50=31nM // 5mxx.pdf (W4A) +5myg 2.30 2017 7.51 Kd=31nM // 5myg.pdf (LS8) +5myv 2.90 2017 7.51 IC50=31nM // 5mxx.pdf (W4A) +5usy 2.00 2017 7.51 Kd=31nM // 5usy.pdf (SKE) +5xmu 2.39 2017 7.51 IC50=30.9nM // 5xmp.pdf (8A0) +5yqw 1.36 2018 7.51 Kd=31nM // 5yqw.pdf (CBS) +6alc 1.39 2018 7.51 IC50=31nM // 6alc.pdf (BKD) +6c0r 2.05 2018 7.51 IC50=31nM // 6c0j.pdf (K5C) +6fhk 1.66 2018 7.51 Kd=31.15nM // 6fhk.pdf (ADP) +6sge 1.50 2019 7.51 Kd=30.8nM // 6hxu.pdf (GTP) +1bm7 2.00 1998 7.52 Kd=30nM // 1bm7.pdf (FLF) +1ivp 2.50 1993 7.52 Ki=30nM // 1ivp.pdf (1ZK) +1lah 2.06 1995 7.52 Kd=30nM // 1lah.pdf (ORN) +1lf2 1.80 2002 7.52 Ki=30nM // 1lf2.pdf (R37) +1lke 1.90 2003 7.52 Kd=30.2nM // 1lke.pdf (DOG) +1mmq 1.90 1996 7.52 Ki=0.03uM // 1mmq.pdf (RRS) +1onp 2.50 2003 7.52 IC50=0.030uM // 1onp.pdf (FOM) +1osg 3.00 2003 7.52 Kd=30nM // 1osg.pdf (12-mer) +1pq3 2.70 2003 7.52 Ki=30nM // 1pq3.pdf (S2C) +1qcp 1.80 1999 7.52 Ki=30nM // 1qcp.pdf (RWJ) +1r5g 2.00 2004 7.52 IC50=0.03uM // 1r5g.pdf (AO1) +1uml 2.50 2004 7.52 Ki=30nM // 1uml.pdf (FR4) +1vea 2.80 2004 7.52 Kd=30nM // 1vea.pdf (HBN) +1z5m 2.17 2005 7.52 IC50=30nM // 1z5m.pdf (LI8) +1zfq 1.55 2006 7.52 Ki=30nM // 1zfq.pdf (ZEC) +1zom 2.25 2006 7.52 IC50=30nM // 1zom.pdf (339) +2c6c 2.00 2006 7.52 IC50=30nM // 2c6c.pdf (24I) +2gek 2.40 2007 7.52 Kd=0.03uM // 2gej.pdf (GDP) +2io6 2.20 2007 7.52 IC50=0.030uM // 2in6.pdf (330) +2lp8 NMR 2012 7.52 Kd=30.5nM // 2lp8.pdf (18-mer) +2mas 2.30 1997 7.52 Kd=30nM // 2mas.pdf (PIR) +2nnv 1.10 2007 7.52 Kd=0.03uM // 2nmx.pdf (M29) +2ow9 1.74 2007 7.52 IC50=30nM // 2ow9.pdf (SP6) +2r64 2.30 2008 7.52 IC50=0.03uM // 2r64.pdf (740) +2rgp 2.00 2008 7.52 IC50=0.03uM // 2rgp.pdf (HYZ) +2uzn 2.30 2007 7.52 IC50=0.03uM // 2uzb.pdf (C96) +2vts 1.90 2008 7.52 IC50=30nM // 2vta.pdf (LZC) +2w3l 2.10 2008 7.52 IC50=0.03uM // 2w3l.pdf (DRO) +2zmj 2.35 2008 7.52 IC50=30nM // 2zmh.pdf (MI4) +3bmy 1.60 2008 7.52 IC50=0.03uM // 3bm9.pdf (CXZ) +3e01 2.95 2008 7.52 IC50=30nM // 3dya.pdf (PZ2) +3ekr 2.00 2008 7.52 Ki=0.03uM // 3eko.pdf (PY9) +3ft8 2.00 2009 7.52 IC50=30nM // 3ft5.pdf (MOJ) +3hfb 1.92 2010 7.52 Ki=0.03uM // 3hfb.pdf (ML4) +3hmo 2.40 2010 7.52 Kd=30.5nM // 3hmn.pdf (STU) +3i02 2.60 2010 7.52 Kd=0.03uM // 3hzk.pdf (KDA&KDO) +3in4 2.30 2010 7.52 IC50=0.03uM // 3in3.pdf (BX2) +3l4u 1.90 2010 7.52 Ki=0.03uM // 3l4t.pdf (DSK) +3mpm 1.95 2010 7.52 IC50=30nM // 3mpm.pdf (5LK) +3myq 1.35 2011 7.52 Kd=30nM // 3m96.pdf (E27) +3ogq 1.80 2011 7.52 IC50=30nM // 3ogq.pdf (AB1) +3owd 1.63 2011 7.52 IC50=30nM // 3ow6.pdf (MEY) +3rlr 1.70 2011 7.52 Ki=30nM // 3rlp.pdf (3RR) +3tv7 2.75 2012 7.52 IC50=30nM // 3tv7.pdf (07Q) +3u2k 1.64 2012 7.52 IC50=0.03uM // 3u2k.pdf (087) +3uvm 1.57 2011 7.52 Kd=0.03uM // 3uvk.pdf (10-mer) +3zbf 2.20 2013 7.52 IC50=30nM // 3zbf.pdf (VGH) +4bnv 2.50 2013 7.52 IC50=0.03uM // 4bnt.pdf (Q7U) +4dij 1.90 2012 7.52 IC50=0.03uM // 4dij.pdf (BLF) +4dq2 2.50 2012 7.52 Ki=0.03uM // 3v7c.pdf (BTX) +4f6w 2.39 2013 7.52 Kd=0.03uM // 4f6s.pdf (0SS) +4ga3 2.39 2013 7.52 IC50~30nM // 4ga3.pdf (4GA) +4gpk 3.20 2013 7.52 Kd=0.03uM // 4gpk.pdf (8-mer) +4gvu 1.55 2013 7.52 IC50=30nM // 4gvu.pdf (8-mer) +4hs6 1.53 2013 7.52 Kd=30nM // 4hs6.pdf (16-mer) +4i6q 1.85 2013 7.52 IC50=0.03uM // 3zep.pdf (1DT) +4ijq 2.00 2013 7.52 Ki=0.03uM // 4ijq.pdf (SV2) +4ngh 2.68 2014 7.52 IC50=30nM // 4ngh.pdf (17-mer) +4oon 3.20 2014 7.52 IC50=0.030uM // 4ool.pdf (2U4) +4qbb 1.60 2014 7.52 Ki=0.03uM // 4qbb.pdf (E69) +4r6t 2.60 2014 7.52 Ki=0.03uM // 4r5t.pdf (R5T) +4rac 2.05 2015 7.52 Ki=0.03uM // 4rab.pdf (3L4) +4ty6 1.85 2014 7.52 Ki=30nM // 4ty6.pdf (39D) +4w4z 2.41 2014 7.52 Kd=30nM // 4w4z.pdf (13-mer) +5a00 2.75 2015 7.52 Kd<0.03uM // 4zzx.pdf (D7N) +5alg 2.40 2015 7.52 IC50=0.03uM // 5ai0.pdf (R4N) +5d48 1.81 2016 7.52 Ki=0.03uM // 5d45.pdf (L96) +5eoc 1.98 2016 7.52 Kd=30.3nM // 5eoc.pdf (14-mer) +5f20 2.91 2016 7.52 IC50=30nM // 5f1z.pdf (5U4) +5fi6 2.52 2016 7.52 IC50=30nM // 5fi2.pdf (5XY) +5i8g 1.41 2016 7.52 Kd=0.03uM // 5i83.pdf (69E) +5i94 2.98 2016 7.52 IC50=30nM // 5fi2.pdf (69V) +5i9x 1.43 2016 7.52 Kd=30nM // 5i9v.pdf (DB8) +5ktw 1.09 2016 7.52 IC50=0.03uM // 5ktu.pdf (6XG) +5m2q 1.70 2017 7.52 Kd=30nM // 5m29.pdf (CBY) +5mmp 2.05 2017 7.52 IC50=0.03uM // 5mmn.pdf (G3Z) +5nau 2.25 2018 7.52 Kd=29.86nM // 5nap.pdf (DZ0) +5twx 2.55 2017 7.52 IC50=30nM // 5twx.pdf (7P7) +5ukm 3.03 2017 7.52 IC50=0.03uM // 5ukk.pdf (T0E) +5za1 2.52 2018 7.52 IC50<0.030uM // 5za1.pdf (9A0) +5znc 1.66 2019 7.52 Kd=29.9nM // 5znc.pdf (QI9) +6bir 2.30 2018 7.52 IC50=0.03uM // 6bij.pdf (13-mer) +6flg 2.50 2018 7.52 Ki=30.1nM // 6fky.pdf (8-mer) +6h76 1.50 2019 7.52 Kd=0.030uM // 6h75.pdf (SLB) +6q9t 2.68 2019 7.52 Kd=30nM // 6hzx.pdf (15-mer) +6qyo 2.10 2019 7.52 Kd=0.030uM // 6qxj.pdf (JLH) +6qzr 2.30 2019 7.52 Kd=30.0nM // 6qzr.pdf (11-mer) +6ul8 2.68 2019 7.52 IC50=0.03uM // 6sze.pdf (Q9J) +2wu6 1.92 2009 7.53 IC50=29.2nM // 2wu6.pdf (DKI) +3w2t 2.36 2013 7.53 IC50=29.2nM // 3w2t.pdf (LF7) +4cpu 1.82 2014 7.53 Ki=29.5nM // 4coe.pdf (V78) +4z7f 3.19 2015 7.53 Kd=29.8nM // 4z7f.pdf (FOL) +5ly1 2.50 2017 7.53 Kd=29.8nM // 5ly1.pdf (14-mer) +5u8c 1.60 2017 7.53 Ki=29.58nM // 5u8c.pdf (84J) +6q8b 2.20 2019 7.53 Ki=29.5nM // 6hb5.pdf (L3U) +1g1e NMR 2000 7.54 Kd=29nM // 1g1e.pdf (16-mer) +1h35 2.80 2003 7.54 IC50=29nM // 1h35.pdf (R01) +1j1a 2.20 2003 7.54 IC50=0.029uM // 1j1a.pdf (BHP) +1ths 2.20 1994 7.54 IC50=0.029uM // 1ths.pdf (11-mer) +1tkx 2.85 2004 7.54 IC50=29nM // 1tkx.pdf (GWB) +2e7l 2.50 2007 7.54 Kd=0.029uM // 2e7l.pdf (9-mer) +2f1g 1.90 2006 7.54 Ki=29nM // 2f1g.pdf (GNF) +2hvx 2.60 2007 7.54 IC50=29nM // 2hvx.pdf (DRX) +2tsr 2.60 1999 7.54 Ki=29nM // 2tsr.pdf (D16) +3t8w 2.00 2011 7.54 Ki=29nM // 3t8v.pdf (DGZ) +4exz 1.61 2012 7.54 Kd=29nM // 4ede.pdf (RET) +4fxy 2.80 2013 7.54 Ki=0.029uM // 4fxy.pdf (0W2) +4g17 2.10 2013 7.54 IC50=0.029uM // 4g16.pdf (0VN) +4hu1 1.95 2013 7.54 Kd=29nM // 4ht0.pdf (V13) +4joa 2.70 2013 7.54 IC50=29nM // 4joa.pdf (3DK) +4jrv 2.80 2013 7.54 IC50=29nM // 4jq7.pdf (KJV) +4lww 1.64 2013 7.54 IC50=29nM // 4lts.pdf (LWW) +4mvy 2.31 2014 7.54 IC50=29nM // 4mvw.pdf (387) +4o28 2.00 2014 7.54 IC50=29nM // 4o13.pdf (1QS) +4qer 1.20 2014 7.54 Kd=29nM // 4qem.pdf (STL) +4ruu 1.40 2014 7.54 Kd=29nM // 4ruu.pdf (RET) +4um3 2.70 2015 7.54 Ki=29nM // 4um1.pdf (09R) +4uuq 2.36 2015 7.54 IC50=29nM // 4uuq.pdf (64D) +4zjr 2.70 2015 7.54 IC50=0.029uM // 4zjr.pdf (4P3) +5h1e 2.60 2017 7.54 Kd=0.029uM // 5h1e.pdf (13-mer) +5hes 2.14 2016 7.54 Kd=29nM // 5hes.pdf (032) +5nwh 2.60 2018 7.54 IC50=29nM // 5nqr.pdf (9CH) +5ox6 1.99 2017 7.54 IC50=0.029uM // 5ox6.pdf (A1Z) +5ttv 1.93 2017 7.54 IC50=29nM // 5tts.pdf (7KX) +5yjb 2.96 2018 7.54 Ki=29nM // 5yjb.pdf (8WC) +6bbu 2.08 2018 7.54 IC50=0.029uM // 6bbu.pdf (D7D) +6cwf 2.25 2018 7.54 Kd=29nM // 6cwf.pdf (6LA) +6cwh 2.00 2018 7.54 Kd=29nM // 6cwf.pdf (6LA) +6cwi 2.16 2018 7.54 Kd=29nM // 6cwf.pdf (6LA) +6eee 2.30 2018 7.54 Ki=28.9nM // 6eee.pdf (J4V) +6fex 1.29 2018 7.54 IC50=0.029uM // 6fer.pdf (D6Z) +6ggv 2.69 2018 7.54 Kd=29nM // 6ggv.pdf (ARG) +6hwu 2.30 2019 7.54 IC50=29.1nM // 6hmp.pdf (GE5) +6m9l 2.45 2019 7.54 IC50=29nM // 6m95.pdf (J9G) +6mhm 2.74 2019 7.54 IC50=29nM // 6mhm.pdf (JRY) +6mln 1.72 2019 7.54 Kd=29nM // 6mku.pdf (ARG) +6n3k 2.20 2019 7.54 IC50=29nM // 6n3k.pdf (K9V) +6q6o 2.30 2019 7.54 IC50=29nM // 6q6m.pdf (HKE) +1csh 1.65 1994 7.55 Ki=28nM // 1csh.pdf (AMX) +1k1j 2.20 2001 7.55 Kd=28nM // 1k1j.pdf (FD2) +1lpk 2.20 2003 7.55 Ki=28nM // 1lpk.pdf (CBB) +1owi 2.93 2003 7.55 Ki=28.0nM // 1owi.pdf (426) +1riw 2.04 2004 7.55 IC50=28nM // 1riw.pdf (OSC) +1tlp 2.30 1989 7.55 Ki=28nM // 1tlp.pdf (RDF) +1v0l 0.98 2004 7.55 Ki=0.028uM // 1v0l.pdf (XIF-XYP) +1v0n 1.10 2004 7.55 Ki=0.028uM // 1v0n.pdf (XIF-XYP) +1vj9 2.40 2004 7.55 Ki=0.028uM // 1vj9.pdf (5IN) +1w10 2.00 2008 7.55 Ki=28nM // 1w0z.pdf (SJ1) +2cmf 2.50 2006 7.55 IC50=28nM // 2cmf.pdf (F11) +2fov 1.15 2006 7.55 Kd=28nM // 2fov.pdf (B30) +2oi0 2.00 2007 7.55 Ki=28nM // 2oi0.pdf (283) +2xj1 2.13 2011 7.55 Kd=28nM // 2xix.pdf (XJ1) +3a4p 2.54 2010 7.55 IC50=28nM // 3a4p.pdf (DFQ) +3b50 1.40 2007 7.55 Kd=28nM // 3b50.pdf (SLB) +3e9h 2.10 2009 7.55 Ki=28nM // 3e9h.pdf (KAA) +3khj 2.80 2010 7.55 IC50=28nM // 3khj.pdf (C64) +3ni5 2.10 2011 7.55 Ki=28nM // 3ni5.pdf (C1H) +3rz0 1.80 2011 7.55 Kd=28nM // 3ryj.pdf (RZ0) +4anm 1.70 2012 7.55 IC50=28nM // 4anm.pdf (WUL) +4asj 2.25 2012 7.55 Kd=0.028uM // 4arw.pdf (N6A) +4b6q 1.54 2012 7.55 Ki=28nM // 4b6o.pdf (BZ5) +4dem 1.85 2012 7.55 IC50=28nM // 4dem.pdf (YS4) +4dhf 2.80 2012 7.55 IC50=28nM // 4dhf.pdf (0K6) +4gmy 2.40 2013 7.55 Ki=0.028uM // 4gfm.pdf (0X5) +4h5c 2.02 2012 7.55 IC50=28nM // 4h5c.pdf (YS4) +4h5d 2.02 2012 7.55 IC50=28nM // 4h5c.pdf (YS4) +4j0v 1.94 2013 7.55 IC50=28nM // 3zlq.pdf (1H7) +4jk5 1.55 2013 7.55 Ki=0.028uM // 4jk5.pdf (18-mer) +4l53 2.55 2013 7.55 IC50=28nM // 4l53.pdf (1UO) +4mvw 2.90 2014 7.55 IC50=28nM // 4mvw.pdf (43E) +4nct 2.60 2015 7.55 Ki=28.4nM // 4nct.pdf (2K2) +4ngn 1.64 2014 7.55 Ki=28.1nM // 4ngn.pdf (J96) +4ngr 1.90 2014 7.55 Ki=28.1nM // 4ngr.pdf (J21) +4ohm 2.40 2014 7.55 IC50=28nM // 4ohk.pdf (2TF) +4ywa 1.19 2015 7.55 Kd=28nM // 4yw6.pdf (4J9) +5a8z 2.00 2016 7.55 IC50=28nM // 5a8x.pdf (IUL) +5c8n 2.40 2015 7.55 Ki=28nM // 5c8k.pdf (4YX) +5d11 2.30 2015 7.55 IC50=0.028uM // 5d10.pdf (56G) +5oot 2.10 2017 7.55 Ki=0.0285uM // 5oop.pdf (4K4) +5teh 2.99 2017 7.55 IC50=28nM // 5teh.pdf (S56) +5v88 1.60 2017 7.55 IC50=0.028uM // 5v83.pdf (8ZD) +6aqs 1.57 2018 7.55 Ki=28nM // 6aqs.pdf (IM5) +6gvf 2.50 2019 7.55 Ki=28nM // 6gvf.pdf (FE5) +6hsh 1.55 2018 7.55 Kd=28.4nM // 6hqy.pdf (GOK) +6hvj 2.28 2018 7.55 IC50=0.028uM // 6hvh.pdf (GV8) +6ke0 2.95 2019 7.55 IC50=28nM // 6kdx.pdf (D7C) +6mrg 2.77 2018 7.55 IC50=28nM // 6mrg.pdf (JXV) +6o9c 2.45 2019 7.55 Kd=28.5nM // 6o9b.pdf (9-mer) +6ugq 1.31 2019 7.55 Ki=28.2nM // 6ugn.pdf (Q7A) +6uwp 1.29 2019 7.55 IC50=0.028uM // 6uvp.pdf (QKA) +1ryh 1.75 2004 7.56 Kd=27.6nM // 1ryh.pdf (GNP) +2jiu 3.05 2008 7.56 Kd=27.6nM // 2jiu.pdf (AEE) +3cct 2.12 2008 7.56 Kd=27.4nM // 3cct.pdf (3HI) +3suf 2.19 2012 7.56 Ki=27.8nM // 3su0.pdf (SUE) +5cpr 2.22 2017 7.56 Kd=27.5nM // 5cpr.pdf (539) +5oq6 1.95 2017 7.56 Ki=0.0277uM // 5oop.pdf (4K4) +6g22 1.85 2018 7.56 Ki=27.7nM // 6g22.pdf (2O2) +6mju 2.45 2019 7.56 IC50=0.0275uM // 6mju.pdf (JUM) +1a0q 2.30 1999 7.57 Ki=27nM // 1a0q.pdf (HEP) +1c3b 2.25 1999 7.57 Ki=27nM // 1c3b.pdf (BZB) +1d09 2.10 2000 7.57 Ki=27nM // 1d09.pdf (PAL) +1dxp 2.40 2001 7.57 Ki=27nM // 1dxp.pdf (16-mer) +1m13 2.15 2003 7.57 Kd=27nM // 1m13.pdf (HYF) +1pk0 3.30 2004 7.57 Ki=27nM // 1pk0.pdf (EMA) +1q95 2.46 2004 7.57 Ki=27nM // 1q95.pdf (PAL) +1qhc 1.70 1999 7.57 Ki=27nM // 1qhc.pdf (PUA) +1qpf 2.50 1999 7.57 IC50=27nM // 1qpf.pdf (858) +2avs 1.10 2006 7.57 Ki=27.0nM // 2avs.pdf (MK1) +2ax6 1.50 2005 7.57 Ki=27nM // 2ax6.pdf (HFT) +2bmc 2.60 2005 7.57 IC50=27nM // 2bmc.pdf (MPY) +2ph6 2.00 2007 7.57 IC50=27nM // 2ph6.pdf (712) +2pyn 1.85 2008 7.57 Kd=27nM // 2pym.pdf (1UN) +2qzk 1.80 2008 7.57 IC50=27nM // 2ph8.pdf (I21) +2xh5 2.72 2010 7.57 IC50=27nM // 2x39.pdf (X37) +2y1x 2.40 2011 7.57 IC50=0.027uM // 2y1w.pdf (845) +3cd0 2.40 2008 7.57 Kd=26.9nM // 3cct.pdf (6HI) +3dek 2.40 2008 7.57 IC50=27nM // 3deh.pdf (RXD) +3fkv 1.85 2009 7.57 Ki=0.027uM // 3fkv.pdf (BZB) +3gfw 2.74 2009 7.57 Kd=27nM // 3cek.pdf (S22) +3ipq 2.00 2010 7.57 Ki=27nM // 3ipq.pdf (965) +3ixg 2.14 2010 7.57 Ki=27nM // 3ixb.pdf (BZB) +3l5e 1.53 2010 7.57 IC50=27nM // 3l58.pdf (BDW) +3nnv 2.10 2010 7.57 IC50=27nM // 3nnu.pdf (437) +3ocp 2.49 2011 7.57 Kd=27nM // 3ocp.pdf (CMP) +3pjc 2.20 2010 7.57 IC50=27nM // 3pjc.pdf (PJC) +3q6w 1.75 2011 7.57 Kd=27nM // 3q6w.pdf (Q6W) +3rjw 2.56 2011 7.57 Kd=27nM // 3rjw.pdf (CIQ) +3s3o 2.55 2011 7.57 IC50=27nM // 3s3m.pdf (DLU) +3sl4 1.90 2011 7.57 IC50=27nM // 3sl4.pdf (JN4) +4alw 1.92 2013 7.57 IC50=27nM // 4alu.pdf (HY7) +4bkz 2.20 2013 7.57 IC50=0.027uM // 4bky.pdf (1WS) +4crb 1.85 2015 7.57 Ki=0.027uM // 4cr5.pdf (7P0) +4fnn 2.24 2012 7.57 Kd=27.2nM // 3t2v.pdf (STE) +4jjm 2.09 2013 7.57 Kd=27nM // 4jjm.pdf (11-mer) +4lwh 1.70 2014 7.57 IC50=0.027uM // 4lwe.pdf (FJ5) +4no1 2.50 2014 7.57 IC50=27nM // 4nnn.pdf (CIX) +4nvp 2.50 2014 7.57 Kd=27nM // 4nvp.pdf (7CH) +4pmm 2.00 2014 7.57 Kd=27nM // 4pmm.pdf (31V) +4zw3 1.80 2016 7.57 Ki=0.027uM // 4zw3.pdf (4S9) +5arg 1.99 2016 7.57 IC50=27nM // 5arf.pdf (H41) +5ive 1.78 2016 7.57 Kd=0.027uM // 5isl.pdf (6E8) +5jr2 1.75 2016 7.57 Kd=27nM // 5jr2.pdf (13-mer) +5oax 1.20 2018 7.57 Kd=27nM // 5oax.pdf (9Q5) +5uoy 1.82 2017 7.57 IC50=0.027uM // 5uoy.pdf (8HM) +5vdk 2.70 2017 7.57 Kd=27.0nM // 5v5y.pdf (8X7) +5w6r 2.73 2017 7.57 Kd=27nM // 5w5s.pdf (12-mer) +5w6t 2.59 2017 7.57 Kd=27nM // 5w5s.pdf (12-mer) +5wj6 2.45 2018 7.57 Kd=27nM // 5wj6.pdf (B4A) +5xst 2.30 2018 7.57 IC50=27nM // 5xsr.pdf (8E6) +6co4 NMR 2018 7.57 Kd=27nM // 2nbk.pdf (18-mer) +6gla 1.92 2018 7.57 Kd=27nM // 6gl9.pdf (F4B) +6n3l 2.61 2019 7.57 IC50=27nM // 6n3l.pdf (KAV) +6nri 2.20 2019 7.57 IC50=27nM // 6nrf.pdf (KYM) +6udy 1.70 2019 7.57 IC50=27nM // 6ud2.pdf (Q54) +1u65 2.61 2005 7.58 Ki=26.4nM // 1u65.pdf (CP0) +3cda 2.07 2008 7.58 Kd=26.3nM // 3cct.pdf (8HI) +4b05 1.80 2012 7.58 Ki=26.1nM // 4b05.pdf (32D) +5xmt 2.55 2017 7.58 IC50=26.2nM // 5xmp.pdf (8B0) +1q6k 2.10 2004 7.59 IC50=26nM // 1q6k.pdf (TCO) +1zfp 1.80 1999 7.59 IC50=26nM // 1zfp.pdf (6-mer) +2c3k 2.60 2005 7.59 Ki=0.026uM // 2c3k.pdf (ABO) +2fdp 2.50 2006 7.59 Ki=26nM // 2fdp.pdf (FRP) +2lbv NMR 2012 7.59 Kd=26nM // 2lbv.pdf (ACD) +2v13 2.80 2008 7.59 IC50=26nM // 2v13.pdf (C40) +2wf2 1.80 2009 7.59 IC50=26nM // 2wf1.pdf (ZY2) +2xb8 2.40 2010 7.59 Ki=26nM // 2xb8.pdf (XNW) +3bm6 2.10 2009 7.59 Ki=26nM // 3bm6.pdf (C9P) +3cl2 2.54 2008 7.59 Ki=25.9nM // 3ckz.pdf (G39) +3dtc 2.60 2009 7.59 IC50=26nM // 3dtc.pdf (VIN) +3hf6 1.80 2009 7.59 IC50=0.026uM // 3hf6.pdf (LX0) +3p3s 1.60 2011 7.59 Kd=26nM // 3p3r.pdf (3M2) +3prz 2.60 2011 7.59 Ki=26nM // 3pre.pdf (3RZ) +3sap 1.75 2012 7.59 Kd=26nM // 3m2n.pdf (E2I) +3t5u 1.75 2012 7.59 Ki=0.026uM // 3t5u.pdf (A09) +4c4f 2.36 2013 7.59 IC50=0.026uM // 4c4e.pdf (7CE) +4cu7 2.20 2014 7.59 Kd=26nM // 4cu7.pdf (GIF) +4i0t 1.70 2013 7.59 IC50=26nM // 4i0r.pdf (1B6) +4j03 2.92 2013 7.59 Ki=26nM // 4j03.pdf (FVS) +4otg 2.60 2014 7.59 IC50=26nM // 4otg.pdf (2V9) +4ret 4.00 2015 7.59 Kd=26nM // 4res.pdf (DGX) +4rro 1.80 2014 7.59 IC50=26nM // 4r5n.pdf (3UX) +4tw7 1.25 2014 7.59 Ki=26nM // 4tw6.pdf (37K) +4uda 2.03 2015 7.59 IC50=26.0nM // 4uda.pdf (DEX) +4wnm 2.50 2016 7.59 IC50=0.026uM // 4wnm.pdf (3RT) +4zg9 2.95 2015 7.59 IC50=0.026uM // 4zg6.pdf (4O2) +4zy5 2.35 2015 7.59 Ki=26nM // 4zy4.pdf (4T5) +5ab0 2.50 2015 7.59 IC50=26nM // 5ab0.pdf (10-mer) +5fqr 1.88 2016 7.59 IC50=26nM // 5fqp.pdf (QHG) +5fun 2.30 2016 7.59 IC50=0.026uM // 4uf0.pdf (GZA) +5nkd 1.41 2017 7.59 Kd=26nM // 5njz.pdf (91K) +5nkh 1.29 2017 7.59 Kd=26nM // 5njz.pdf (8ZQ) +5owc 1.75 2018 7.59 IC50=0.026uM // 5ow8.pdf (AYZ) +5swh 2.50 2017 7.59 IC50=26nM // 5swh.pdf (71D) +6ela 1.49 2018 7.59 IC50=26nM // 6ekn.pdf (B9Z) +6guh 1.50 2018 7.59 Kd=26nM // 6gu2.pdf (FB8) +6hax 2.35 2019 7.59 Ki=26nM // 6hax.pdf (FWZ) +6huc 3.00 2019 7.59 IC50=26nM // 6htb.pdf (GRT) +6sfi 1.60 2019 7.59 IC50=0.026uM // 6sfi.pdf (LB5) +6ugo 1.46 2019 7.59 Ki=25.8nM // 6ugn.pdf (Q77) +1bmk 2.40 1999 7.60 IC50=0.025uM // 1bmk.pdf (SB5) +1klu 1.93 2002 7.60 IC50=25nM // 1klg.pdf (15-mer) +1lpz 2.40 2003 7.60 Ki=25nM // 1lpz.pdf (CMB) +1nj1 2.55 2003 7.60 Ki=25nM // 1nj1.pdf (5CA) +1orw 2.84 2003 7.60 Ki=25.1nM // 1orw.pdf (2-mer) +1pcg 2.70 2003 7.60 Ki=25nM // 1pcg.pdf (9-mer) +1xlx 2.19 2004 7.60 IC50=0.025uM // 1xlx.pdf (CIO) +1xs7 2.80 2004 7.60 Ki=25.1nM // 1xs7.pdf (MMI) +2c3i 1.90 2005 7.60 Kd=25nM // 2c3i.pdf (IYZ) +2fs8 2.50 2006 7.60 Ki=25nM // 2fs8.pdf (C3A) +2fxr 2.50 2006 7.60 Ki=25nM // 2fxr.pdf (C3A) +2gvf 2.50 2007 7.60 Ki=25nM // 2gvf.pdf (NHN) +2jt6 NMR 2008 7.60 Ki=25nM // 2jt5.pdf (JT6) +2o8h 1.80 2007 7.60 Ki=25nM // 2o8h.pdf (227) +2qoe 2.30 2007 7.60 IC50=25nM // 2qoe.pdf (448) +2wcx 2.00 2009 7.60 IC50=25nM // 2wcx.pdf (VGC) +2y6o 1.54 2011 7.60 IC50=25nM // 2y6o.pdf (1N1) +2yns 2.10 2013 7.60 Kd=0.025uM // 2ynr.pdf (12-mer) +2zmm 2.10 2008 7.60 Ki=25nM // 2zmm.pdf (35B) +2zp0 2.70 2008 7.60 IC50=25nM // 2zp0.pdf (PI0) +3ehx 1.90 2009 7.60 Ki=25nM // 3ehx.pdf (BDL) +3el8 2.30 2008 7.60 IC50=25nM // 3el8.pdf (PD5) +3fh7 2.05 2010 7.60 Kd=25nM // 3fh5.pdf (25P) +3fi2 2.28 2009 7.60 IC50=25nM // 3fi2.pdf (JK1) +3gc4 1.80 2009 7.60 Ki=25nM // 3eos.pdf (AAQ) +3gxl 1.80 2009 7.60 IC50=0.025uM // 3gxl.pdf (QIG) +3hmm 1.70 2009 7.60 IC50=0.025uM // 3gxl.pdf (855) +3ig6 1.83 2009 7.60 IC50=0.025uM // 3ig6.pdf (438) +3igv 2.60 2009 7.60 IC50=0.025uM // 3gyn.pdf (B80) +3iph 2.10 2009 7.60 Ki=25.1nM // 3iph.pdf (G11) +3iux 1.65 2009 7.60 Kd=25.1nM // 3iux.pdf (18-mer) +3jwq 2.87 2009 7.60 Ki=25nM // 3jwq.pdf (VIA) +3kfa 1.22 2009 7.60 IC50=25nM // 3kf4.pdf (B91) +3kr4 2.00 2010 7.60 Ki=25nM // 3kr4.pdf (BES) +3liw 2.22 2010 7.60 Ki=0.025uM // 3liw.pdf (RUP) +3nwe 1.50 2011 7.60 IC50=25nM // 3nwe.pdf (662) +3o87 1.78 2010 7.60 Ki=25nM // 3o86.pdf (BSG) +3oyn 2.68 2010 7.60 IC50=25nM // 3oyb.pdf (ZZX) +3p58 1.49 2011 7.60 Ki=25.4nM // 3p58.pdf (P58) +3ptg 2.43 2011 7.60 IC50=25nM // 3ptg.pdf (932) +3r6g 2.07 2011 7.60 IC50=25nM // 3r5j.pdf (6-mer) +3rj7 1.20 2012 7.60 Ki=25.3nM // 3rj7.pdf (RCS) +3ubx 3.10 2011 7.60 Kd=25.2nM // 3ubx.pdf (09N) +3v01 2.71 2012 7.60 IC50=25nM // 3v01.pdf (3V0) +4bds 2.10 2013 7.60 Ki=25nM // 4bds.pdf (THA) +4bzr 1.84 2014 7.60 IC50=25nM // 4bzr.pdf (K26) +4c4e 2.60 2013 7.60 IC50=0.025uM // 4c4e.pdf (4T9) +4ec4 3.30 2012 7.60 IC50=25.4nM // 4eb9.pdf (0O6) +4g0a 2.10 2012 7.60 Kd=25.3nM // 4g0a.pdf (3-mer) +4hyf 2.80 2013 7.60 IC50=0.025uM // 4hyf.pdf (1AK) +4m8h 2.20 2014 7.60 Kd=25nM // 4m8e.pdf (R4M) +4o74 1.45 2014 7.60 IC50=25nM // 4o70.pdf (R78) +4ui8 2.05 2016 7.60 IC50=25nM // 4ufu.pdf (IY5) +4uyf 1.60 2014 7.60 Kd=25nM // 4uyf.pdf (73B) +4uyg 2.50 2014 7.60 Kd=25nM // 4uyf.pdf (73B) +4yec 1.12 2016 7.60 IC50<25nM // 4yec.pdf (5-mer) +4ztm 2.66 2015 7.60 IC50=25nM // 4ztl.pdf (4S2) +4zts 2.90 2016 7.60 IC50=25nM // 4zs0.pdf (4RK) +5db2 1.54 2016 7.60 IC50=25nM // 5db0.pdf (58R) +5dyt 2.55 2016 7.60 IC50=25nM // 5dyt.pdf (5HB) +5e7r 2.11 2016 7.60 IC50=25nM // 5e7r.pdf (5KW) +5eym 2.70 2016 7.60 IC50=25nM // 5eyk.pdf (5U5) +5hct 1.36 2016 7.60 Ki=0.0254uM // 5hct.pdf (61P) +5i8c 1.54 2016 7.60 Kd=25nM // 5i8c.pdf (9-mer) +5ia5 1.78 2016 7.60 Kd=25nM // 5i9v.pdf (GV0) +5oq4 2.70 2017 7.60 Kd=25nM // 5oq4.pdf (A3W) +5t9u 2.30 2017 7.60 Kd=25nM // 5t9u.pdf (7HG) +5tc0 2.24 2017 7.60 IC50=25nM // 5tc0.pdf (79Y) +5tqu 2.60 2017 7.60 IC50<25nM // 5tqu.pdf (I53) +5typ 1.88 2017 7.60 IC50=25nM // 5tyj.pdf (7NJ) +6arj 1.92 2018 7.60 Ki=25nM // 6arj.pdf (BW4) +6ary 2.26 2018 7.60 IC50=25.1nM // 6arx.pdf (BT7) +6css 1.70 2018 7.60 Kd=25nM // 6csp.pdf (FBJ) +6guc 2.00 2018 7.60 Kd=25nM // 6gu2.pdf (SU9) +6hjk 2.40 2018 7.60 IC50=25nM // 6hjj.pdf (G7W) +6iar 1.84 2019 7.60 IC50=25.1nM // 6iar.pdf (H8W) +6q36 2.01 2019 7.60 Kd=25nM // 6q2x.pdf (17-mer) +1ftm 1.70 2000 7.61 Kd=24.8nM // 1ftm.pdf (AMQ) +3ibn 2.20 2009 7.61 Ki=24.5nM // 3ibi.pdf (O60) +3ifp 2.95 2009 7.61 Kd=24.5nM // 3ifl.pdf (7-mer) +4g95 1.35 2014 7.61 Ki=24.4nM // 4g95.pdf (OAG) +5m77 1.46 2017 7.61 Kd=24.7nM // 5m77.pdf (2-mer) +5mwj 2.04 2017 7.61 Kd=24.7nM // 5mwj.pdf (EBU) +5q0o 1.90 2017 7.61 IC50=0.0244uM // 5q0i.pdf (9L7) +5vij 2.11 2017 7.61 Ki=24.3nM // 5dex.pdf (5DX) +5xmr 2.55 2017 7.61 IC50=24.5nM // 5xmp.pdf (8AO) +1fzq 1.70 2000 7.62 Kd=24nM // 1fzq.pdf (GDP) +1k6t 2.25 2002 7.62 Kd=24nM // 1k6t.pdf (XN1) +1no9 1.90 2003 7.62 Ki=24nM // 1no9.pdf (4ND) +1v3x 2.20 2004 7.62 IC50=24nM // 1v3x.pdf (D76) +1yqy 2.30 2005 7.62 Ki=24nM // 1yqy.pdf (915) +2aoe 1.54 2006 7.62 Ki=0.024uM // 2aoe.pdf (0Q4) +2i0y 1.90 2006 7.62 IC50=24nM // 2i0v.pdf (5CN) +2i1m 1.80 2006 7.62 IC50=24nM // 2i0v.pdf (5CN) +2p3c 2.10 2007 7.62 Ki=24nM // 2p3a.pdf (3TL) +2psu 1.93 2007 7.62 Ki=24nM // 2psu.pdf (MUU) +2pvl 1.90 2008 7.62 Ki=24nM // 2pvh.pdf (P55) +2w7x 2.07 2009 7.62 IC50=24nM // 2w7x.pdf (D1A) +2z4r 3.05 2008 7.62 Kd=24nM // 2z4r.pdf (ADP) +3be9 2.00 2008 7.62 Ki=24nM // 3be9.pdf (P04) +3eyu 2.71 2009 7.62 Kd=24nM // 3eys.pdf (8-mer) +3ii5 2.79 2009 7.62 IC50=0.024uM // 3ii5.pdf (831) +3o4k 2.11 2010 7.62 Kd=24nM // 3o4k.pdf (LTC) +3vc4 2.23 2012 7.62 IC50=24nM // 3vbq.pdf (0FS) +3w8o 1.85 2014 7.62 IC50=24nM // 3w8m.pdf (WPC) +3wv3 1.60 2014 7.62 IC50=24nM // 3wv2.pdf (WLL) +4avw 2.15 2012 7.62 IC50=24nM // 4avw.pdf (G18) +4awo 1.70 2012 7.62 IC50=24nM // 4awo.pdf (99B) +4dbm 2.30 2012 7.62 Kd=24nM // 4dbm.pdf (0J0) +4i80 3.10 2013 7.62 Ki=23.8nM // 4i80.pdf (9-mer) +4jbo 2.49 2013 7.62 IC50=24nM // 4jbo.pdf (WPH) +4jp9 1.80 2013 7.62 IC50=24nM // 4joo.pdf (1M5) +4k4e 2.30 2013 7.62 IC50=24nM // 4k4e.pdf (K4E) +4kn7 3.69 2013 7.62 IC50=24nM // 4kmu.pdf (1RM) +4nrk 2.63 2014 7.62 Kd=24nM // 4nrj.pdf (SIA) +4o1d 1.71 2014 7.62 IC50=24nM // 4o13.pdf (DGB) +4uin 2.50 2015 7.62 Kd=24nM // 4uik.pdf (QI9) +4xgz 2.50 2015 7.62 Kd=24nM // 4xgz.pdf (19-mer) +5d9l 2.15 2015 7.62 IC50=0.024uM // 5d9k.pdf (583) +5f4l 2.70 2016 7.62 Kd=0.024uM // 5f4l.pdf (5VE) +5hu9 1.53 2016 7.62 Kd=24.2nM // 5hu9.pdf (66K) +5i22 NMR 2016 7.62 Kd=0.024uM // 5i22.pdf (17-mer) +5opb 1.55 2017 7.62 Ki=0.0241uM // 5oop.pdf (A1N) +5qj3 2.76 2019 7.62 IC50=24nM // 5qj3.pdf (JXP) +5ta4 1.50 2017 7.62 Kd=24nM // 5t9u.pdf (838) +5xkm 2.16 2017 7.62 IC50=24nM // 5xkm.pdf (87R) +5yy6 2.40 2019 7.62 Ki=24.16nM // 5xgk.pdf (94L) +6f26 1.83 2019 7.62 IC50=24nM // 6f1w.pdf (C9Z) +6g02 1.84 2019 7.62 Ki=24nM // 6g01.pdf (EF8) +6g5l 1.21 2019 7.62 Kd=24nM // 6g5l.pdf (EM5) +6gvx 2.24 2019 7.62 Ki=24nM // 6gvx.pdf (TAK) +6ncj 2.00 2019 7.62 IC50=0.024uM // 6ncj.pdf (KJJ) +6qyn 2.50 2019 7.62 Kd=0.024uM // 6qxj.pdf (JL8) +6qz8 2.15 2019 7.62 Kd=0.024uM // 6qxj.pdf (JL8) +1c1r 1.37 2000 7.63 Ki=0.0235uM // 1c1r.pdf (BAI) +1mqi 1.35 2003 7.63 IC50=23.53nM // 1mqi.pdf (FWD) +1owk 2.80 2003 7.63 Ki=23.5nM // 1owk.pdf (303) +2xba 1.95 2010 7.63 Ki=23.68nM // 2xb7.pdf (571) +4avi 2.40 2012 7.63 Kd=23.6nM // 4auy.pdf (XNS) +4x5z 1.86 2015 7.63 Kd=23.6nM // 4x5y.pdf (3XY) +5v13 1.84 2017 7.63 Kd=23.3nM // 5v13.pdf (JH3) +6fob 2.75 2018 7.63 IC50=23.5nM // 6fo7.pdf (DZW) +1c1v 1.98 2000 7.64 Ki=0.023uM // 1c1v.pdf (BAB) +1e5a 1.80 2000 7.64 Kd=23nM // 1e5a.pdf (TBP) +1o6q 2.80 2003 7.64 IC50=23nM // 1o6q.pdf (R17) +1q6n 2.10 2003 7.64 IC50=0.023uM // 1q6n.pdf (P90) +1uvt 2.50 1997 7.64 Ki=0.023uM // 1uvt.pdf (I48) +1vjy 2.00 2004 7.64 IC50=0.023uM // 1vjy.pdf (460) +2bkt 2.30 2006 7.64 IC50=23nM // 2bkt.pdf (RPF) +2g0h 2.30 2006 7.64 IC50=22.7nM // 2g0h.pdf (SP3) +2hl4 1.55 2007 7.64 Ki=23nM // 2hl4.pdf (BO1) +2in6 1.90 2007 7.64 IC50=0.023uM // 2in6.pdf (839) +2wez 1.70 2009 7.64 IC50=0.023uM // 2wez.pdf (ZYE) +3d78 1.60 2009 7.64 Kd=23nM // 3cyz.pdf (NBB) +3fat 1.90 2008 7.64 Kd=22.8nM // 3fat.pdf (AMQ) +3h89 2.50 2009 7.64 Ki=0.023uM // 3h89.pdf (NSX) +3hl7 1.88 2009 7.64 Ki=23nM // 3hl7.pdf (I47) +3k5k 1.70 2009 7.64 Kd=23nM // 3k5k.pdf (DXQ) +3l0v 1.75 2010 7.64 Ki=23nM // 3l0t.pdf (724) +3poz 1.50 2011 7.64 IC50=23nM // 3poz.pdf (03P) +3sjf 1.65 2011 7.64 Ki=23nM // 3sje.pdf (JRG) +3wyk 2.50 2014 7.64 IC50=23nM // 3wyk.pdf (3KG) +3zmg 1.74 2013 7.64 IC50=23nM // 3zlq.pdf (6Z0) +4bfr 2.80 2014 7.64 IC50=23nM // 4bfr.pdf (J82) +4ixu 1.90 2013 7.64 IC50=23nM // 4ixu.pdf (38I) +4jje 1.48 2013 7.64 IC50=0.023uM // 4jj7.pdf (6-mer) +4jlm 2.18 2014 7.64 IC50=22.7nM // 4jlj.pdf (1NN) +4kiq 2.50 2013 7.64 IC50=23nM // 4kin.pdf (1RA) +4lwi 1.70 2014 7.64 IC50=0.023uM // 4lwe.pdf (FJ6) +4m1d 1.80 2013 7.64 Kd=23nM // 4m1d.pdf (14-mer) +4qmv 2.40 2015 7.64 IC50=0.023uM // 4qml.pdf (34W) +4r5y 3.50 2016 7.64 IC50=23nM // 4r5y.pdf (3K3) +4r73 1.60 2015 7.64 Kd=23nM // 4r73.pdf (G6P) +4rpo 1.95 2014 7.64 Kd=22.8nM // 4rpn.pdf (T6C) +4ruz 1.63 2015 7.64 Ki=23.1nM // 4rux.pdf (3W8) +4yk5 1.42 2015 7.64 IC50=0.023uM // 4yk5.pdf (4DV) +5ctb 2.40 2015 7.64 IC50=23nM // 5ctb.pdf (57J) +5eie 2.10 2016 7.64 Ki=23nM // 5ehn.pdf (TZ2) +5el9 1.10 2016 7.64 Ki=23.0nM // 5dnl.pdf (5DL) +5eml 2.39 2016 7.64 IC50=23nM // 5eml.pdf (5QK) +5exn 1.49 2016 7.64 Ki=23nM // 5exl.pdf (5SU) +5hlw 1.97 2016 7.64 IC50=23nM // 5hlw.pdf (62E) +5iez 2.60 2017 7.64 Ki=23nM // 5iez.pdf (6AL) +5nhp 1.99 2017 7.64 IC50=0.023uM // 5ngu.pdf (8XK) +5qck 2.64 2017 7.64 Ki=23nM // 5qck.pdf (BUV) +5t68 2.93 2016 7.64 IC50=0.023uM // 5t68.pdf (77V) +5tho 3.00 2017 7.64 IC50=0.023uM // 5tho.pdf (7C7) +5tq8 1.59 2017 7.64 IC50=23.1nM // 5tq3.pdf (7GS) +5u6j 2.30 2017 7.64 Ki=23nM // 5u6j.pdf (82J) +5xpm 2.20 2018 7.64 IC50=23nM // 5xpl.pdf (8C0) +6cjy 3.05 2018 7.64 IC50=23nM // 6cj5.pdf (F4J) +6df4 1.30 2018 7.64 IC50=0.023uM // 6df4.pdf (G9Y) +6gub 2.52 2018 7.64 Kd=23nM // 6gu2.pdf (F9Z) +6h4z 2.30 2019 7.64 IC50=0.023uM // 6h4o.pdf (FQ5) +6iup 2.00 2019 7.64 IC50=23.1nM // 6itj.pdf (AX0) +966c 1.90 1999 7.64 Ki=23nM // 966c.pdf (RS2) +5dex 2.40 2016 7.65 Ki=22.6nM // 5dex.pdf (5E0) +5tyk 1.65 2017 7.65 IC50=22.4nM // 5tyj.pdf (7N4) +5wf5 2.60 2018 7.65 Ki=22.4nM // 5wf5.pdf (UKA) +6dk1 3.12 2018 7.65 Kd=22.5nM // 6djz.pdf (GM4) +6pl1 2.03 2019 7.65 Kd=22.2nM // 6pl1.pdf (OOJ) +1au0 2.60 1998 7.66 Ki=22nM // 1au0.pdf (SDK) +1f0r 2.10 2000 7.66 Ki=22nM // 1f0r.pdf (815) +1i8i 2.40 2002 7.66 Kd=22nM // 1i8i.pdf (12-mer) +1juy 2.50 1997 7.66 Ki=22nM // 1juy.pdf (H5P) +1nny 2.40 2003 7.66 Ki=22nM // 1nny.pdf (515) +1ppk 1.80 1994 7.66 Ki=22nM // 1ppk.pdf (IVV) +1q41 2.10 2003 7.66 IC50=22nM // 1q41.pdf (IXM) +1uwh 2.95 2004 7.66 IC50=22nM // 1uwh.pdf (BAX) +1y6a 2.10 2005 7.66 IC50=22nM // 1y6a.pdf (AAZ) +2az9 2.50 2006 7.66 IC50=22nM // 2az9.pdf (3TL) +2cn0 1.30 2006 7.66 Ki=22nM // 2cn0.pdf (F25) +2fj0 2.70 2006 7.66 IC50=22nM // 2fj0.pdf (TFC) +2xu1 1.45 2011 7.66 IC50=0.022uM // 2xu1.pdf (424) +2ydf 2.75 2011 7.66 Kd=22nM // 2ydf.pdf (IO3) +2yjc 1.14 2011 7.66 IC50=0.022uM // 2yj2.pdf (424) +2yme 2.40 2012 7.66 Kd=22nM // 2ymd.pdf (CWB) +3cde 2.10 2009 7.66 IC50=22nM // 3cde.pdf (N3H) +3d14 1.90 2008 7.66 IC50=22nM // 3d14.pdf (AK1) +3d25 1.30 2009 7.66 IC50=22nM // 3d25.pdf (9-mer) +3dv5 2.10 2009 7.66 IC50=22nM // 3dv1.pdf (BAV) +3fup 2.40 2009 7.66 IC50=21.7nM // 3eyg.pdf (MI1) +3g0f 2.60 2009 7.66 Kd=22nM // 3g0e.pdf (B49) +3k3e 2.70 2010 7.66 IC50=22nM // 3k3e.pdf (PDB) +3k83 2.25 2009 7.66 Ki=0.022uM // 3k83.pdf (F27) +3ow4 2.60 2010 7.66 IC50=22nM // 3ow3.pdf (SMY) +3p7c 2.30 2011 7.66 IC50=0.022uM // 3p5k.pdf (P7C) +3qi1 2.30 2012 7.66 IC50=22nM // 3qi1.pdf (C6A) +3sl5 2.65 2011 7.66 IC50=22nM // 3sl4.pdf (J25) +3way 1.75 2013 7.66 IC50=22nM // 3wav.pdf (DWY) +3wd1 2.30 2013 7.66 IC50=22nM // 3wd0.pdf (ST7) +3zep 2.35 2013 7.66 IC50=22nM // 3zep.pdf (1NX) +4ach 2.60 2012 7.66 Ki=22nM // 4acc.pdf (KDI) +4aw8 2.00 2013 7.66 Kd=22nM // 4aw8.pdf (ZN) +4b74 2.18 2012 7.66 Kd=0.022uM // 4b6e.pdf (1LH) +4bch 2.96 2013 7.66 Ki=22nM // 4bcf.pdf (T7Z) +4bjx 1.59 2013 7.66 IC50=22nM // 4bjx.pdf (73B) +4c4i 2.65 2013 7.66 IC50=0.022uM // 4c4e.pdf (X20) +4d1s 1.66 2014 7.66 IC50=0.022uM // 4d0w.pdf (BJG) +4e5w 1.86 2012 7.66 Ki=22nM // 4e4l.pdf (0NT) +4fbx 2.33 2012 7.66 Kd=22nM // 4fbx.pdf (7-mer) +4g8o 2.71 2013 7.66 Kd=22nM // 4g8o.pdf (96P) +4g8r 2.19 2013 7.66 Kd=22nM // 4g8o.pdf (96P) +4gq4 1.27 2012 7.66 Kd=22nM // 4gq3.pdf (0RT) +4jvj 2.80 2014 7.66 IC50=22nM // 4jvj.pdf (1MV) +4nb3 1.35 2014 7.66 Kd=0.022uM // 4nb3.pdf (15-mer) +4oeu 2.20 2014 7.66 Kd=22nM // 4oes.pdf (HIS) +4ofl 2.70 2014 7.66 Kd=22nM // 4oes.pdf (HIS) +4p73 3.03 2014 7.66 IC50=22nM // 4p71.pdf (GAX) +4q06 1.15 2015 7.66 Kd=22nM // 4pyx.pdf (V90) +4qev 1.80 2014 7.66 Kd=22nM // 4qev.pdf (31O) +4rj7 2.55 2014 7.66 Ki=22nM // 4rj3.pdf (3R1) +4x69 1.42 2015 7.66 IC50=22nM // 4x68.pdf (OP0) +4x6h 1.00 2015 7.66 Ki=22nM // 4x6h.pdf (2-mer) +4zy4 2.60 2015 7.66 Ki=22nM // 4zy4.pdf (4T3) +4zyv 2.05 2016 7.66 Ki=22nM // 4zyt.pdf (G71) +5a46 2.63 2015 7.66 Kd=22nM // 5a46.pdf (38O) +5alu 1.87 2015 7.66 IC50=0.022uM // 5ai0.pdf (HD2) +5c4t 1.77 2015 7.66 IC50=21.8nM // 4ypq.pdf (4Y6) +5cal 2.70 2015 7.66 Ki=22nM // 5c8k.pdf (4Z8) +5db1 1.86 2016 7.66 IC50=22nM // 5db0.pdf (58O) +5dfp 2.20 2016 7.66 Ki=22nM // 5dey.pdf (59U) +5e1e 2.30 2015 7.66 IC50=0.022uM // 5e1e.pdf (5JG) +5edc 1.29 2016 7.66 Ki=0.022uM // 5edb.pdf (5M7) +5fiv 1.90 1998 7.66 Ki=22nM // 5fiv.pdf (3TL) +5kz0 2.30 2016 7.66 Ki=22nM // 5kz0.pdf (6YL) +5lgu 3.20 2017 7.66 IC50=0.022uM // 5lgt.pdf (6W1) +5qik 1.58 2018 7.66 IC50=22nM // 5qik.pdf (J2M) +5tcy 1.90 2017 7.66 Kd=22nM // 5a5d.pdf (5LC) +5w13 1.95 2017 7.66 Ki=22nM // 5w12.pdf (SM2) +5zqq 2.29 2019 7.66 IC50=21.9nM // 5zqq.pdf (9H6) +6e1y 1.22 2019 7.66 Kd=22nM // 6dy7.pdf (HLM) +6gjd 1.58 2019 7.66 IC50=22nM // 6gjb.pdf (F0E) +6ibz 2.44 2019 7.66 IC50=22nM // 6ibx.pdf (HAW) +6ic0 2.60 2019 7.66 IC50=22nM // 6ibx.pdf (HAK) +6nw3 2.35 2019 7.66 Kd=22.1nM // 6nv7.pdf (L4J) +6o5x 1.70 2019 7.66 Ki=22nM // 6o48.pdf (0Q4) +6qaa 1.90 2019 7.66 IC50=22nM // 6qaa.pdf (HUN) +2bpv 1.90 1999 7.67 Ki=21.2nM // 2bpv.pdf (1IN) +3tiw 1.80 2011 7.67 Kd=21.3nM // 3tiw.pdf (19-mer) +4xg4 2.30 2015 7.67 IC50=21.5nM // 4xg3.pdf (X4G) +5tq7 2.10 2017 7.67 IC50=21.2nM // 5tq3.pdf (7GT) +1bjr 2.44 1998 7.68 Ki=21nM // 1bjr.pdf (10-mer) +1cyn 1.85 1996 7.68 Ki<21nM // 1cyn.pdf (11-mer) +1dbj 2.70 1994 7.68 IC50=21nM // 1dbj.pdf (AE2) +1j07 2.35 2003 7.68 Ki=0.021uM // 1j07.pdf (DCU) +1ngw 2.60 2003 7.68 Kd=20.7nM // 1ngw.pdf (MMP) +1o2q 1.50 2003 7.68 Ki=0.021uM // 1o2q.pdf (991) +1oq5 1.50 2004 7.68 IC50=21nM // 1oq5.pdf (CEL) +1t4v 2.00 2005 7.68 Ki=0.021uM // 1t4v.pdf (14A) +1w0z 1.90 2008 7.68 Ki=21nM // 1w0z.pdf (SI1) +1w1g 1.45 2004 7.68 Ki=0.021uM // 1w1g.pdf (4PT) +1y2k 1.36 2005 7.68 IC50=0.021uM // 1y2k.pdf (7DE) +1ze8 2.00 2005 7.68 Ki=21nM // 1ze8.pdf (PIU) +2arm 1.23 2005 7.68 Kd=21nM // 2arm.pdf (OIN) +2cni 2.00 2006 7.68 IC50=21nM // 2cni.pdf (IZF) +2p1c 2.45 2008 7.68 Ki=21nM // 2p1c.pdf (GG3) +2p8s 2.20 2007 7.68 IC50=21nM // 2p8s.pdf (417) +2vci 2.00 2007 7.68 IC50=21nM // 2vci.pdf (2GJ) +2vcj 2.50 2007 7.68 IC50=21nM // 2vci.pdf (2EQ) +2vcx 2.10 2008 7.68 IC50=0.021uM // 2vcq.pdf (D26) +2wxn 2.60 2010 7.68 IC50=21nM // 2wxf.pdf (DLN) +2yln 1.12 2011 7.68 Kd=0.021uM // 2yjp.pdf (CYS) +3c7q 2.10 2008 7.68 IC50=21nM // 3c7q.pdf (XIN) +3eig 1.70 2009 7.68 Ki=21nM // 3eig.pdf (MTX) +3f8c 2.20 2008 7.68 Kd=21nM // 3f8c.pdf (HT1) +3hrb 2.20 2009 7.68 IC50=21nM // 3hrb.pdf (I39) +3miy 1.67 2010 7.68 Kd=21nM // 3miy.pdf (B49) +3v1r 2.80 2012 7.68 IC50=21nM // 3v1r.pdf (JTH) +4anu 2.81 2012 7.68 IC50=21nM // 4anu.pdf (EM7) +4cpz 2.20 2014 7.68 Ki=20.85nM // 4cpm.pdf (ZMR) +4d7b 1.15 2016 7.68 Kd=21nM // 4d7b.pdf (TCW) +4del 1.58 2013 7.68 Kd=21.1nM // 4del.pdf (PGH) +4gh6 2.70 2012 7.68 IC50=0.021uM // 4gh6.pdf (LUO) +4j3m 1.90 2013 7.68 IC50=21nM // 3w51.pdf (AJ8) +4r17 2.10 2014 7.68 IC50=21nM // 4r17.pdf (3K4) +4r18 2.40 2014 7.68 IC50=21nM // 4r17.pdf (ABA) +4ygf 2.00 2015 7.68 Ki=21nM // 4ygf.pdf (AZM) +5ak0 2.03 2015 7.68 IC50=0.021uM // 5ajv.pdf (8V1) +5d7a 2.90 2016 7.68 IC50=21nM // 5ax9.pdf (58C) +5di1 2.90 2016 7.68 IC50=21nM // 5di1.pdf (5DF) +5eg4 1.32 2016 7.68 Ki=21nM // 5eg4.pdf (5N7) +5ek0 3.53 2015 7.68 Ki=20.7nM // 5ek0.pdf (5P2) +5f1l 2.30 2016 7.68 IC50=21nM // 5eu1.pdf (5U2) +5nkg 1.10 2017 7.68 Kd=21nM // 5njz.pdf (8ZK) +5ovi 2.20 2019 7.68 IC50=21nM // 5ove.pdf (AXH) +5q14 1.85 2017 7.68 IC50=0.021uM // 5q0i.pdf (9MM) +5qj2 2.82 2019 7.68 IC50=21nM // 5qj2.pdf (JXS) +5u6v 1.78 2017 7.68 IC50=21nM // 5u6v.pdf (7WY) +5un9 2.50 2017 7.68 Ki=21nM // 5un8.pdf (NHT) +5wvd 3.00 2018 7.68 IC50=21nM // 5wvd.pdf (7UX) +5wyz 2.30 2017 7.68 Kd=21nM // 5wyx.pdf (7VF) +5xmv 2.16 2017 7.68 IC50=20.9nM // 5xmp.pdf (8AU) +5yjm 1.90 2017 7.68 Kd=21nM // 5yjm.pdf (8W3) +5yov 1.45 2018 7.68 IC50=20.9nM // 5yov.pdf (8XR) +6b4u 1.95 2017 7.68 Ki=21nM // 5vkc.pdf (CN7) +6bw2 2.75 2018 7.68 Ki=21nM // 6bw2.pdf (ECY) +6cvx 1.78 2018 7.68 Ki=21nM // 6cvw.pdf (FH4) +6do4 2.20 2018 7.68 IC50=0.021uM // 6do3.pdf (6-mer) +6f3i 2.14 2018 7.68 IC50=0.021uM // 6f3d.pdf (CKN) +6g9a 1.91 2018 7.68 IC50=21nM // 6g8x.pdf (ESQ) +6h12 2.20 2019 7.68 Ki=20.8nM // 6h12.pdf (FJK) +6hke 2.11 2018 7.68 Kd=21nM // 6hke.pdf (MLT) +6msc 2.36 2019 7.68 IC50=21nM // 6msa.pdf (JY7) +6nyh 2.10 2019 7.68 Ki=21nM // 6nyh.pdf (L8D) +6q7h 2.30 2019 7.68 IC50=21nM // 6q6m.pdf (HL8) +6q8c 2.31 2019 7.68 Ki=20.8nM // 6hb5.pdf (LSU) +2a2x 2.44 2006 7.69 IC50=20.2nM // 2a2x.pdf (NA9) +2itk 1.45 2007 7.69 Ki=20.4nM // 2itk.pdf (6-mer) +4x7i 1.77 2014 7.69 IC50=20.3nM // 4x7i.pdf (3YS) +5q0v 1.87 2017 7.69 IC50=0.0205uM // 5q0i.pdf (9LS) +5xsr 2.30 2018 7.69 Kd=20.3nM // 5xsr.pdf (8EC) +6ezg 2.20 2018 7.69 IC50=20.4nM // 6ezg.pdf (C6K) +1b0f 3.00 1998 7.70 Ki=20nM // 1b0f.pdf (SEI) +1bai 2.40 1999 7.70 Ki=20nM // 1bai.pdf (0Q4) +1fzm 1.80 2001 7.70 Kd=20nM // 1fzm.pdf (8-mer) +1gno 2.30 1996 7.70 Ki=20nM // 1gno.pdf (U0E) +1h8y 2.00 2001 7.70 IC50=0.02uM // 1h8y.pdf (MER) +1him 2.90 1994 7.70 IC50=20nM // 1him.pdf (10-mer) +1hww 1.87 2002 7.70 IC50=20nM // 1hww.pdf (SWA) +1iem 2.30 2001 7.70 Ki=20nM // 1iem.pdf (CB4) +1izh 1.90 2002 7.70 Ki=0.02uM // 1izh.pdf (Q50) +1j7z 2.25 2001 7.70 Kd=0.02uM // 1j7z.pdf (15-mer) +1m5e 1.46 2002 7.70 IC50=20.1nM // 1m5e.pdf (AM1) +1mes 1.90 1998 7.70 Ki=20nM // 1mes.pdf (DMP) +1mm6 2.15 2003 7.70 IC50=20nM // 1mm6.pdf (QUS) +1mm7 1.65 2003 7.70 IC50=20nM // 1mm7.pdf (QUS) +1oau 1.80 2004 7.70 Kd=20nM // 1oau.pdf (SER-DNF) +1oz0 2.50 2003 7.70 Kd=20nM // 1oz0.pdf (MS1) +1pyw 2.10 2003 7.70 IC50=20nM // 1pyw.pdf (10-mer) +1q1y 1.90 2004 7.70 IC50=0.02uM // 1q1y.pdf (BB2) +1qpe 2.00 2000 7.70 IC50=20nM // 1qpe.pdf (PP2) +1s39 1.95 2004 7.70 Ki=20nM // 1s39.pdf (AQO) +1sqi 2.15 2004 7.70 IC50<20nM // 1sqi.pdf (869) +1uou 2.11 2004 7.70 Ki=20nM // 1uou.pdf (CMU) +1vja 2.00 2004 7.70 Ki=0.020uM // 1vja.pdf (7IN) +1x0n NMR 2005 7.70 IC50=20nM // 1x0n.pdf (DTF) +1zaf 2.20 2006 7.70 IC50=20nM // 1zaf.pdf (789) +2agv 2.40 2005 7.70 Kd=20nM // 2agv.pdf (BHQ) +2b54 1.85 2005 7.70 IC50=0.020uM // 2b54.pdf (D05) +2bts 1.99 2005 7.70 IC50=20nM // 2bts.pdf (U32) +2c4f 1.72 2006 7.70 IC50=20nM // 2c4f.pdf (GIL) +2d1o 2.02 2006 7.70 Ki=0.02uM // 2d1o.pdf (FA4) +2e9o 2.10 2008 7.70 IC50=20nM // 2e9n.pdf (A58) +2flu 1.50 2006 7.70 Kd=20nM // 2flu.pdf (16-mer) +2fx7 1.76 2006 7.70 Kd=20nM // 2fx7.pdf (16-mer) +2g1r 2.42 2006 7.70 IC50=20nM // 2g1r.pdf (3IG) +2hmu 2.25 2006 7.70 Kd=20nM // 2hmu.pdf (ATP) +2hmv 2.20 2006 7.70 Kd=20nM // 2hmu.pdf (ADP) +2hmw 3.00 2006 7.70 Kd=20nM // 2hmu.pdf (ATP) +2ica 1.56 2006 7.70 IC50=20nM // 2ica.pdf (2IC) +2piy 1.43 2008 7.70 IC50=20nM // 2piy.pdf (528) +2psj 1.80 2007 7.70 Ki=20nM // 2psj.pdf (CEI) +2qoh 1.95 2007 7.70 IC50=20nM // 2qoh.pdf (P3Y) +2uw0 2.00 2007 7.70 IC50=20nM // 2uw0.pdf (GVK) +2ves 1.90 2008 7.70 Ki=20nM // 2ves.pdf (GVR) +2who 2.00 2009 7.70 IC50=20nM // 2who.pdf (VGI) +2yer 1.83 2012 7.70 IC50=0.02uM // 2yer.pdf (TQ1) +2zjw 2.40 2009 7.70 Ki=0.02uM // 2zjw.pdf (REF) +2zyb 2.55 2009 7.70 IC50=20nM // 2zm1.pdf (KSL) +3asx 2.00 2011 7.70 IC50=20nM // 3asx.pdf (D99) +3b7r 1.81 2008 7.70 Ki=20nM // 2r59.pdf (BIR) +3chq 2.09 2008 7.70 IC50=20nM // 3cho.pdf (4BQ) +3ewc 2.11 2009 7.70 Ki=20nM // 3ewc.pdf (MCF) +3eyh 2.00 2009 7.70 IC50=20nM // 3eyg.pdf (IZA) +3f3e 1.80 2008 7.70 Kd=20nM // 3f3d.pdf (LEU) +3fei 2.40 2009 7.70 IC50=0.02uM // 3fei.pdf (CTM) +3g0e 1.60 2009 7.70 Kd=20nM // 3g0e.pdf (B49) +3hy5 3.04 2009 7.70 Kd=20nM // 3hx3.pdf (RET) +3i51 1.80 2010 7.70 Ki=0.02uM // 3hgi.pdf (45C) +3inh 1.80 2010 7.70 IC50=0.02uM // 3ind.pdf (569) +3k7f 1.95 2009 7.70 Ki=0.02uM // 3k7f.pdf (F2C) +3lhg 2.10 2010 7.70 IC50=0.02uM // 3lhg.pdf (Z81) +3n7r 2.90 2010 7.70 Kd=20nM // 3n7p.pdf (N7R) +3n7s 2.10 2010 7.70 Kd=20nM // 3n7p.pdf (3N6) +3olf 1.90 2011 7.70 IC50=20nM // 3olf.pdf (OLF) +3p7i 1.71 2011 7.70 Kd=19.9nM // 3p7i.pdf (P7I) +3q0z 2.29 2011 7.70 IC50=20nM // 3q0z.pdf (23E) +3qcy 2.20 2011 7.70 IC50=20nM // 3qcq.pdf (3Q3) +3qu0 1.95 2012 7.70 IC50=0.02uM // 3qqk.pdf (X40) +3qxp 1.75 2012 7.70 IC50=0.02uM // 3qqk.pdf (X64) +3th9 1.34 2011 7.70 Ki=20nM // 3th9.pdf (9Y9) +3tpr 2.55 2011 7.70 IC50=19.9nM // 3tpr.pdf (5HA) +3zxr 2.15 2012 7.70 IC50=0.02uM // 3zxr.pdf (IQ1) +4acc 2.21 2012 7.70 Ki=20nM // 4acc.pdf (7YG) +4bnu 2.00 2013 7.70 IC50=0.02uM // 4bnt.pdf (9KQ) +4bnx 2.30 2013 7.70 IC50=0.02uM // 4bnt.pdf (O74) +4bty 3.10 2013 7.70 IC50=0.020uM // 4btw.pdf (JWF) +4c36 1.98 2013 7.70 IC50=19.8nM // 4c33.pdf (ZO9) +4cby 2.72 2013 7.70 IC50=0.02uM // 4cbt.pdf (KEE) +4cpt 1.70 2014 7.70 Ki=20nM // 4coe.pdf (1T8) +4d0w 1.77 2014 7.70 IC50=0.02uM // 4d0w.pdf (VVQ) +4d2s 2.50 2015 7.70 IC50=0.02uM // 4d2r.pdf (DYK) +4dfn 2.48 2012 7.70 IC50=0.02uM // 4dfl.pdf (0K1) +4dk7 2.45 2012 7.70 IC50=0.02uM // 4dk7.pdf (0KS) +4e7r 2.25 2012 7.70 Ki=0.02uM // 4e7r.pdf (0NW) +4e9d 2.75 2012 7.70 Kd=20nM // 4e9c.pdf (10-mer) +4fsl 2.50 2012 7.70 Ki=20nM // 4fsl.pdf (0VB) +4gcj 1.42 2012 7.70 IC50=0.02uM // 3qqk.pdf (X64) +4j8r 2.30 2013 7.70 Kd=20nM // 4j8r.pdf (16-mer) +4k2g 2.30 2014 7.70 IC50=0.02uM // 4k2f.pdf (1OQ) +4kln 2.62 2013 7.70 Kd=0.02uM // 4kln.pdf (AGS) +4l02 2.75 2013 7.70 IC50=0.02uM // 4l02.pdf (1V2) +4n8e 2.30 2014 7.70 IC50=0.020uM // 4n8d.pdf (2KV) +4nie 2.01 2013 7.70 IC50=20nM // 4nie.pdf (NBH) +4nld 2.75 2014 7.70 IC50=0.02uM // 4nld.pdf (2N7) +4nw5 1.94 2014 7.70 IC50=0.02uM // 4nw5.pdf (2NR) +4o09 1.96 2014 7.70 Ki=20nM // 4o04.pdf (2R6) +4pry 1.70 2015 7.70 IC50=0.020uM // 4pry.pdf (5-mer) +4q0l 2.00 2015 7.70 Kd=20nM // 4pyx.pdf (V14) +4tmk 1.98 1998 7.70 Kd=20nM // 4tmk.pdf (T5A) +4tw9 2.40 2014 7.70 IC50=0.02uM // 4tw9.pdf (386) +4tyt 1.80 2014 7.70 IC50=0.02uM // 4tyt.pdf (S3C) +4v1f 1.70 2015 7.70 IC50~20nM // 4v1f.pdf (BQ1) +4yz9 2.46 2015 7.70 IC50=20nM // 4yz9.pdf (4K7) +4zga 2.60 2015 7.70 IC50=0.02uM // 4zg6.pdf (4O3) +5a0a 1.78 2015 7.70 IC50=20nM // 5a09.pdf (JJS) +5a2s 2.65 2016 7.70 Kd=0.02uM // 5a2s.pdf (OTF) +5b0x 2.30 2016 7.70 IC50=0.020uM // 5b0x.pdf (HCK) +5c8k 3.00 2015 7.70 Ki=20nM // 5c8k.pdf (4YV) +5dri 2.80 2016 7.70 IC50=0.02uM // 5c7v.pdf (5EQ) +5dry 2.41 2016 7.70 IC50=20nM // 5drt.pdf (5EK) +5he4 1.53 2016 7.70 Ki=20nM // 5hd0.pdf (60T) +5hvp 2.00 1991 7.70 Ki=20nM // 5hvp.pdf (6-mer) +5ktx 1.27 2016 7.70 IC50=0.02uM // 5ktu.pdf (6XH) +5l9g 1.75 2016 7.70 Kd=19.8nM // 5l9g.pdf (MO0) +5ni7 2.45 2018 7.70 IC50=0.02uM // 5ni5.pdf (8Y8) +5ni8 1.94 2018 7.70 IC50=0.02uM // 5ni5.pdf (8Y2) +5oq5 1.40 2017 7.70 Ki=0.0200uM // 5oop.pdf (4K4) +5sz5 1.27 2016 7.70 Ki=20nM // 5sz0.pdf (72E) +5uv5 3.00 2017 7.70 Ki=0.020uM // 5uv5.pdf (Y55) +5w92 2.30 2018 7.70 Ki=0.02uM // 5w44.pdf (KU0) +5xpl 2.05 2018 7.70 IC50=20nM // 5xpl.pdf (8C9) +5y7w 2.25 2017 7.70 Ki=20nM // 5y7w.pdf (16-mer) +6bfp 1.29 2018 7.70 IC50=0.02uM // 6bfp.pdf (DJY) +6cn5 2.30 2018 7.70 Ki=0.02uM // 6cn5.pdf (F7M) +6e0r 2.30 2019 7.70 IC50=20nM // 6e0r.pdf (HKJ) +6f1x 1.90 2018 7.70 IC50=0.02uM // 6f1x.pdf (C9Q) +6g6t 1.12 2019 7.70 Kd=20nM // 6g5l.pdf (ENN) +6gbx 1.72 2018 7.70 Ki=0.020uM // 6gbx.pdf (S77) +6k1s 2.60 2019 7.70 IC50=0.020uM // 6k1s.pdf (CUX) +6m9t 2.50 2018 7.70 Ki=19.9nM // 6m9t.pdf (J9P) +6nfn 2.63 2019 7.70 Kd=20nM // 6nex.pdf (BCG) +6nwk 1.65 2019 7.70 Ki=20nM // 6nwk.pdf (DEX) +6nzg 2.43 2019 7.70 IC50=0.020uM // 6nzg.pdf (L9D) +6qfx 1.32 2019 7.70 Kd=20nM // 6qfu.pdf (JR3) +6r5f 3.25 2019 7.70 IC50=20nM // 6ocq.pdf (JSW) +6skb 1.84 2019 7.70 IC50=19.9nM // 6skb.pdf (LH5) +3lk8 1.80 2010 7.71 Kd=19.7nM // 3lk8.pdf (Z79) +4c37 1.70 2013 7.71 IC50=19.7nM // 4c33.pdf (Z21) +4mmp 1.57 2014 7.71 Kd=19.7nM // 4mmp.pdf (SLB) +5zqo 2.06 2019 7.71 IC50=19.4nM // 5zqo.pdf (9GX) +1ajv 2.00 1997 7.72 Ki=19.1nM // 1ajv.pdf (NMB) +1bl7 2.50 1999 7.72 IC50=0.019uM // 1bl7.pdf (SB4) +1caq 1.80 1999 7.72 Ki=19nM // 1caq.pdf (DPS) +1cnw 2.00 1995 7.72 Kd=19nM // 1cnw.pdf (EG1) +1j4r 1.80 2001 7.72 Ki=0.019uM // 1j4r.pdf (001) +1oif 2.12 2003 7.72 Kd=19nM // 1oif.pdf (IFM) +1p93 2.70 2003 7.72 Kd=19nM // 1p93.pdf (DEX) +1uom 2.28 2003 7.72 IC50=19nM // 1uom.pdf (PTI) +1yk7 2.50 2005 7.72 IC50=19nM // 1yk7.pdf (NBL) +2l84 NMR 2011 7.72 Kd=19nM // 2l84.pdf (J28) +2pjb 1.70 2008 7.72 IC50=19nM // 2piy.pdf (983) +2wf3 2.08 2009 7.72 IC50=19nM // 2wf1.pdf (ZY3) +2x2c 2.41 2010 7.72 Kd=19nM // 2x2c.pdf (11-mer) +2zjf 2.40 2008 7.72 IC50=19nM // 2zjf.pdf (BSU) +3c43 2.30 2008 7.72 IC50=19nM // 3c43.pdf (315) +3d4f 1.55 2009 7.72 Kd=19nM // 3d4f.pdf (LN1) +3e8n 2.50 2009 7.72 IC50=19nM // 3e8n.pdf (VRA) +3el5 1.60 2009 7.72 Kd=18.9nM // 3ekp.pdf (1UN) +3g9e 2.30 2009 7.72 IC50=0.019uM // 3g8i.pdf (RO7) +3h8c 2.50 2009 7.72 Ki=0.019uM // 3h89.pdf (NSZ) +3hnz 2.75 2010 7.72 IC50=19nM // 3hnz.pdf (PMN) +3owb 2.05 2011 7.72 IC50=19nM // 3ow6.pdf (BSM) +3vjc 1.89 2012 7.72 Kd=18.9nM // 3vjc.pdf (ZGA) +3w2r 2.05 2013 7.72 IC50=19nM // 3w2r.pdf (W2R) +4a4w 2.00 2012 7.72 Kd=19nM // 4a4v.pdf (YFB) +4egk 1.69 2012 7.72 Kd=19nM // 4egh.pdf (RDC) +4fzg 3.00 2012 7.72 IC50=19nM // 4fzc.pdf (4-mer) +4hhz 2.72 2013 7.72 IC50=0.019uM // 4hhy.pdf (15S) +4hvh 2.30 2013 7.72 IC50=19.0nM // 4hvd.pdf (19R) +4im0 2.40 2013 7.72 IC50=19nM // 4im0.pdf (1FV) +4j1e 1.78 2013 7.72 IC50=19nM // 3zlq.pdf (1HM) +4mw1 2.49 2014 7.72 IC50=19nM // 4mvw.pdf (44F) +4n9d 1.70 2014 7.72 IC50=0.019uM // 4n9b.pdf (2HJ) +4qmo 1.90 2015 7.72 IC50=0.019uM // 4qml.pdf (34L) +4uvw 2.10 2015 7.72 IC50=19nM // 4uvl.pdf (NYJ) +4uw1 3.37 2015 7.72 IC50=19nM // 4uw1.pdf (92R) +4x6y 2.10 2015 7.72 IC50=19.1nM // 4x6x.pdf (S94) +4xe0 2.43 2015 7.72 IC50=19nM // 4xe0.pdf (40L) +4ycm 3.20 2016 7.72 Ki=19nM // 4ycm.pdf (7BS) +4ztn 2.23 2015 7.72 IC50=19nM // 4ztl.pdf (4S3) +5a3n 2.00 2015 7.72 IC50=19nM // 5a3n.pdf (LQT) +5als 2.57 2015 7.72 IC50=0.019uM // 5ai0.pdf (5DQ) +5em7 2.81 2015 7.72 Ki=0.019uM // 5em7.pdf (5Q4) +5fqp 1.88 2016 7.72 IC50=19nM // 5fqp.pdf (GQD) +5gty 3.14 2017 7.72 IC50=19.01nM // 5gty.pdf (816) +5i2r 2.50 2016 7.72 IC50=0.019uM // 5edb.pdf (67A) +5ia2 1.62 2016 7.72 Kd=19nM // 5i9v.pdf (L66) +5j3s 3.40 2016 7.72 IC50=19nM // 5j3s.pdf (6FQ) +5klr 2.20 2016 7.72 Kd=19nM // 5klr.pdf (16-mer) +5lh8 1.54 2016 7.72 IC50=0.019uM // 5lgo.pdf (6WH) +5lla 1.50 2017 7.72 Kd=18.9nM // 5lla.pdf (6YQ) +5ngb 2.90 2017 7.72 IC50=0.019uM // 5ngb.pdf (8WH) +5nib 1.82 2018 7.72 IC50=0.019uM // 5ni5.pdf (8Y5) +5nkc 1.45 2017 7.72 Kd=19nM // 5njz.pdf (90T) +5nki 1.68 2017 7.72 Kd=19nM // 5njz.pdf (8ZW) +5tca 3.15 2016 7.72 Kd=18.85nM // 5tca.pdf (J55) +5zg1 1.32 2019 7.72 Ki=0.019uM // 5zg0.pdf (9C0) +6f96 2.50 2019 7.72 IC50=19nM // 6f86.pdf (D0K) +6mj4 2.00 2019 7.72 Kd=19.1nM // 6miv.pdf (JTG) +6qhr 2.52 2019 7.72 IC50=19nM // 6qft.pdf (J3N) +6ugz 1.31 2019 7.72 Ki=19.1nM // 6ugn.pdf (Q71) +2aou 2.30 2005 7.73 Ki=18.6nM // 2aou.pdf (CQA) +3ljg 1.31 2010 7.73 Ki=18.6nM // 3lik.pdf (EEF) +5fdi 1.85 2016 7.73 Ki=18.5nM // 5fdc.pdf (5WM) +5hbs .89 2016 7.73 Kd=18.5nM // 5h8t.pdf (RTL) +5nyh 1.65 2018 7.73 Kd=18.7nM // 5lny.pdf (9EK) +5y7h 3.00 2019 7.73 IC50=18.7nM // 5y7h.pdf (8O3) +6miy 2.75 2019 7.73 Kd=18.5nM // 6miv.pdf (JTV) +1bqo 2.30 1999 7.74 IC50=18.4nM // 1bqo.pdf (N25) +1d8f 2.40 2000 7.74 IC50=18nM // 1d8f.pdf (SPI) +1eas 1.80 1995 7.74 Ki=18nM // 1eas.pdf (TFK) +1f0s 2.10 2000 7.74 Ki=18nM // 1f0s.pdf (PR2) +1h36 2.80 2003 7.74 IC50=18nM // 1h36.pdf (R88) +1heg 2.20 1994 7.74 Ki=18nM // 1heg.pdf (PSI) +1j36 2.40 2003 7.74 Ki=18nM // 1j36.pdf (LPR) +1lee 1.90 2002 7.74 Ki=18nM // 1lee.pdf (R36) +1nfu 2.05 2003 7.74 Ki=18nM // 1nfu.pdf (RRP) +1qbo 1.80 2000 7.74 Ki=18nM // 1qbo.pdf (711) +1qiw 2.30 2000 7.74 Kd=18nM // 1qiw.pdf (DPD) +1qj6 2.20 2000 7.74 IC50=18nM // 1qj6.pdf (167) +1rd4 2.40 2004 7.74 Kd=18.3nM // 1rd4.pdf (L08) +1sbg 2.30 1994 7.74 Ki=18nM // 1sbg.pdf (IM1) +1txr 2.00 2004 7.74 Ki=18nM // 1txr.pdf (BES) +1usn 1.80 1998 7.74 Ki=0.018uM // 1usn.pdf (IN9) +1wu1 2.30 2005 7.74 IC50=18nM // 1wu1.pdf (D91) +1x70 2.10 2005 7.74 IC50=18nM // 1x70.pdf (715) +2adu 1.90 2005 7.74 Ki=18nM // 2adu.pdf (R20) +2bmg 2.70 2006 7.74 Ki=18nM // 2bmg.pdf (I1H) +2chx 2.50 2006 7.74 IC50=18nM // 2chw.pdf (090) +2jt5 NMR 2008 7.74 Ki=18nM // 2jt5.pdf (JT5) +2oh0 2.20 2007 7.74 IC50=18nM // 2oh0.pdf (2PY) +2pj8 1.70 2008 7.74 IC50=18nM // 2piy.pdf (17A) +2uw7 2.10 2007 7.74 IC50=18nM // 2uw3.pdf (GVP) +2v59 2.40 2009 7.74 Kd=18nM // 2v58.pdf (LZK) +3b7u 1.90 2008 7.74 Ki=18nM // 3b7u.pdf (KEL) +3i7c 1.98 2010 7.74 IC50=0.018uM // 3i7b.pdf (BK2) +3mbl 2.60 2010 7.74 IC50=0.018uM // 3mbl.pdf (LSG) +3nb5 1.80 2011 7.74 Ki=18nM // 3nb5.pdf (R21) +3o9v 2.75 2011 7.74 IC50=18nM // 3o95.pdf (10T) +3ohh 2.01 2011 7.74 IC50=18nM // 3ohf.pdf (3HH) +3p7b 1.90 2011 7.74 IC50=0.018uM // 3p5k.pdf (P7B) +3ps6 2.60 2011 7.74 Ki=18nM // 3pre.pdf (3PS) +3qk5 2.20 2011 7.74 IC50=18nM // 3qk5.pdf (QK5) +3tvc 2.43 2012 7.74 Ki=18nM // 3ts4.pdf (E3P) +3twd 1.90 2011 7.74 IC50=0.018uM // 3twd.pdf (GOB) +3wcb 3.00 2014 7.74 IC50=0.018uM // 3wc9.pdf (8PH) +3ztx 1.95 2012 7.74 IC50=18.4nM // 3ztx.pdf (ZTX) +4anw 2.31 2012 7.74 IC50=18nM // 4anu.pdf (O92) +4anx 2.73 2012 7.74 IC50=18nM // 4anu.pdf (534) +4auj 1.53 2013 7.74 Kd=18.3nM // 4auj.pdf (HNW) +4auy 2.10 2012 7.74 Kd=18.3nM // 4auy.pdf (HNW) +4cae 1.46 2014 7.74 Ki=18nM // 4cae.pdf (3F3) +4cpq 2.35 2014 7.74 Ki=18nM // 4coe.pdf (9MW) +4gmc 2.70 2013 7.74 IC50=0.018uM // 4gmc.pdf (1BI) +4i71 1.28 2013 7.74 Ki=18nM // 4i71.pdf (AGV) +4i9z 2.08 2014 7.74 IC50=18.2nM // 4i9z.pdf (5BA) +4ipf 1.70 2013 7.74 IC50=18nM // 4ipf.pdf (1F0) +4j22 2.12 2013 7.74 Kd=18nM // 3w51.pdf (AJ7) +4jhq 1.99 2013 7.74 IC50=18nM // 4jhq.pdf (B6F) +4jik 1.90 2013 7.74 IC50=0.018uM // 4jik.pdf (1KO) +4kjv 1.70 2013 7.74 IC50=18nM // 4kju.pdf (1RK) +4mm5 3.20 2013 7.74 Kd=18nM // 4mm4.pdf (SRE) +4ph4 2.80 2014 7.74 IC50=18nM // 4ph4.pdf (2UG) +4pp5 2.00 2014 7.74 Kd=18nM // 4poh.pdf (2W0) +4xnw 2.70 2015 7.74 Ki=18.4nM // 4xnv.pdf (2ID) +5cin 1.70 2015 7.74 Kd=18nM // 5cil.pdf (15-mer) +5eh0 2.18 2016 7.74 IC50=0.018uM // 5eh0.pdf (5NW) +5emm 2.37 2016 7.74 IC50=18nM // 5emm.pdf (5QL) +5i0l 2.45 2016 7.74 IC50=18nM // 5i0l.pdf (H27) +5iu8 2.00 2016 7.74 Ki=18nM // 5iu4.pdf (6DZ) +5j2x 1.22 2017 7.74 Kd=18nM // 5j20.pdf (6DL) +5kxi 3.94 2016 7.74 Ki=18.2nM // 5kxi.pdf (NCT) +5nfh 2.80 2017 7.74 Ki=18nM // 5nfh.pdf (8W2) +5od5 1.90 2018 7.74 Kd=18.3nM // 5od5.pdf (95B) +5uuu 2.70 2017 7.74 IC50=18nM // 5uuu.pdf (QRW) +5yhl 4.20 2018 7.74 Kd=18nM // 5yhl.pdf (8VL) +5zqp 1.99 2019 7.74 IC50=18.3nM // 5zqp.pdf (9H3) +6c7g 1.68 2018 7.74 IC50=18.20nM // 6c7d.pdf (EOY) +6fo8 2.30 2018 7.74 IC50=18.4nM // 6fo7.pdf (DZT) +6nrf 2.00 2019 7.74 IC50=18nM // 6nrf.pdf (KYV) +6nwc 2.35 2019 7.74 IC50=18nM // 6nwc.pdf (L6P) +6q8p 3.00 2019 7.74 IC50=18nM // 6q8k.pdf (HQB) +6qas 1.75 2019 7.74 Kd=18.1nM // 6qas.pdf (34W) +6sfj 1.95 2019 7.74 IC50=0.018uM // 6sfi.pdf (LBB) +1rhq 3.00 2004 7.75 IC50=17.7nM // 1rhq.pdf (0ZZ) +2jkm 2.31 2008 7.75 IC50=17.76nM // 2jkk.pdf (BII) +3vqs 1.90 2012 7.75 IC50=0.0178uM // 3vqs.pdf (JT1) +4l23 2.50 2014 7.75 IC50=17.9nM // 4l23.pdf (X6K) +4x50 2.00 2015 7.75 Kd=17.7nM // 4x50.pdf (3X8) +5fwr 2.13 2016 7.75 Kd=17.7nM // 5fwr.pdf (3X8) +5mtx 1.80 2017 7.75 Kd=17.7nM // 5mtx.pdf (FJI) +5y5u 2.14 2018 7.75 IC50=17.7nM // 5y5t.pdf (8OU) +6fo9 2.70 2018 7.75 IC50=17.6nM // 6fo7.pdf (E0E) +6n54 2.42 2019 7.75 Kd=17.8nM // 6n53.pdf (KEA) +6om2 2.77 2019 7.75 Kd=17.7nM // 6om2.pdf (11-mer) +1hdt 2.60 1995 7.76 Ki=17.2nM // 1hdt.pdf (0E7) +2ccc 1.70 2006 7.76 Kd=17.57nM // 2ccc.pdf (LFN) +2zpk 1.80 2008 7.76 Kd=17.5nM // 2zpk.pdf (8-mer) +3q3b 2.70 2011 7.76 IC50=17.2nM // 3q3b.pdf (55E) +4c38 1.58 2013 7.76 IC50=17.4nM // 4c33.pdf (VUP) +4hwp 1.81 2013 7.76 Ki=17.2nM // 4hwo.pdf (X16) +4xg3 2.30 2015 7.76 IC50=17.5nM // 4xg3.pdf (X3G) +4z2b 1.80 2015 7.76 Ki=17.5nM // 4z2b.pdf (4LC) +5ckr 2.95 2016 7.76 Kd=17.2nM // 5ckr.pdf (57M) +5hvy 2.39 2016 7.76 IC50=17.4nM // 5hvy.pdf (66X) +6e3z 1.94 2019 7.76 IC50=17.4nM // 6e3z.pdf (HRV) +6g35 1.55 2018 7.76 Kd=17.5nM // 6g33.pdf (EKK) +6hhg 2.30 2019 7.76 Ki=17.5nM // 6hhg.pdf (G4T) +6s4u 2.81 2019 7.76 Ki=17.4nM // 6s4n.pdf (KVK) +1axs 2.60 1998 7.77 Kd=17nM // 1axs.pdf (HOP) +1ek1 3.10 2000 7.77 Ki=17nM // 1ek1.pdf (CIU) +1my2 1.80 2003 7.77 Ki=17nM // 1my2.pdf (AMQ) +1pi5 1.49 2004 7.77 Ki=17nM // 1pi5.pdf (SM2) +1wss 2.60 2005 7.77 IC50=17nM // 1wss.pdf (3CB) +1xh9 1.64 2005 7.77 Kd=17nM // 1xh9.pdf (R69) +2bdy 1.61 2006 7.77 IC50=17nM // 2bdy.pdf (UNB) +2fx9 2.10 2006 7.77 Kd=17nM // 2fx7.pdf (14-mer) +2g70 2.40 2007 7.77 Ki=17nM // 2g70.pdf (HNT) +2jh6 2.21 2007 7.77 Ki=17nM // 2jh6.pdf (894) +2jsd NMR 2007 7.77 Kd=17nM // 2jsd.pdf (NGH) +2lzg NMR 2012 7.77 Kd=16.9nM // 2lzg.pdf (13Q) +2osc 2.80 2007 7.77 IC50=17nM // 2oo8.pdf (MUH) +2pj7 1.77 2008 7.77 IC50=17nM // 2piy.pdf (235) +2qe2 2.90 2007 7.77 IC50=17nM // 2qe2.pdf (452) +2qm9 2.31 2007 7.77 Kd=17nM // 2q9s.pdf (TDZ) +2vv9 1.90 2008 7.77 IC50=0.017uM // 2vv9.pdf (IM9) +3chs 2.55 2008 7.77 IC50=17nM // 3cho.pdf (4BU) +3cyw 1.40 2008 7.77 Ki=17nM // 3cyw.pdf (017) +3d7g 1.75 2008 7.77 IC50=17nM // 3d7d.pdf (MUD) +3dsz 2.00 2009 7.77 Kd=17.1nM // 3dsz.pdf (LIZ) +3et7 2.70 2009 7.77 IC50=17nM // 3et7.pdf (349) +3gm0 2.40 2009 7.77 Kd=17nM // 3gkz.pdf (B41) +3hy9 2.02 2009 7.77 IC50=17nM // 3hy7.pdf (098) +3io7 2.60 2009 7.77 Ki=0.017uM // 3io7.pdf (1P5) +3iop 2.20 2010 7.77 IC50=17nM // 3ion.pdf (8I1) +3k5c 2.12 2010 7.77 IC50=17nM // 3k5c.pdf (0BI) +3kwb 2.02 2010 7.77 IC50=17nM // 3kwb.pdf (ORH) +3mi2 1.20 2010 7.77 Ki=17nM // 3mi2.pdf (PFU) +3qpn 2.00 2011 7.77 IC50=17nM // 3qpn.pdf (PFK) +3r22 2.90 2011 7.77 IC50=17nM // 3r21.pdf (D37) +3rcd 3.21 2011 7.77 IC50=17nM // 3rcd.pdf (03P) +3rq7 1.55 2011 7.77 IC50=17nM // 3rq7.pdf (7-mer) +3ske 1.97 2011 7.77 IC50=17nM // 3ska.pdf (054) +3tzm 1.70 2012 7.77 Ki=17nM // 3tzm.pdf (085) +3uvq 2.20 2012 7.77 Kd=17nM // 3uvq.pdf (FS8) +3uw4 1.79 2012 7.77 Ki=0.017uM // 3uw4.pdf (4-mer) +4alu 2.60 2013 7.77 IC50=17nM // 4alu.pdf (79O) +4cpx 1.85 2014 7.77 Ki=17nM // 4coe.pdf (V78) +4dh6 2.50 2012 7.77 IC50=16.8nM // 4dh6.pdf (0KN) +4g1f 2.90 2013 7.77 IC50=17nM // 4g1f.pdf (0WG) +4gzt 2.19 2012 7.77 Ki=17.0nM // 4gzp.pdf (G39) +4hvg 2.75 2013 7.77 IC50=17.0nM // 4hvd.pdf (19Q) +4jyv 2.19 2013 7.77 Ki=17nM // 4jyu.pdf (1OJ) +4ke0 2.30 2013 7.77 IC50=17nM // 4k8s.pdf (1R8) +4lov 1.50 2014 7.77 Kd=17.1nM // 4lov.pdf (KGM) +4m3q 2.72 2013 7.77 IC50=17nM // 4m3q.pdf (24K) +4md6 2.00 2014 7.77 IC50=17nM // 4md6.pdf (24E) +4nga 2.15 2014 7.77 Ki=17nM // 4nga.pdf (2KF) +4obp 2.27 2014 7.77 IC50=17nM // 4obo.pdf (2QU) +4oho 2.58 2014 7.77 IC50=17nM // 4ohk.pdf (2TG) +4pge 2.00 2015 7.77 Kd=17nM // 4pg9.pdf (9-mer) +4rj8 2.50 2014 7.77 Ki=17nM // 4rj3.pdf (3QS) +4uuh 2.52 2015 7.77 IC50=17nM // 4uuh.pdf (T40) +4w9o 1.27 2014 7.77 Ki=17nM // 4w9o.pdf (3JQ) +4wsy 2.30 2015 7.77 IC50=0.017uM // 4wsy.pdf (3U5) +4y83 2.89 2015 7.77 IC50=17nM // 4y83.pdf (49B) +4ycn 3.50 2016 7.77 Ki=17nM // 4ycm.pdf (7BL) +4zyt 1.70 2016 7.77 Ki=17nM // 4zyt.pdf (3Y9) +5abw 1.60 2015 7.77 IC50=17nM // 5abw.pdf (WQQ) +5apr 2.10 1991 7.77 Ki=17nM // 5apr.pdf (9-mer) +5cbm 2.30 2015 7.77 Ki=17nM // 4zqt.pdf (4ZN) +5csz 1.80 2015 7.77 Kd=17nM // 5csz.pdf (11-mer) +5fp0 2.35 2016 7.77 IC50=0.017uM // 5fp0.pdf (SZC) +5g1n 2.10 2016 7.77 Kd=0.017uM // 5g1n.pdf (PAL) +5j6a 2.05 2017 7.77 Kd=17nM // 5j6a.pdf (P46) +5j6n 1.90 2017 7.77 Kd=17nM // 5j20.pdf (6FF) +5j9x 1.80 2017 7.77 Kd=17nM // 5j20.pdf (6GC) +5kjn 2.72 2016 7.77 IC50=0.017uM // 5kjk.pdf (6TL) +5lwn 1.60 2016 7.77 IC50=17nM // 5lwm.pdf (79R) +5mg2 1.75 2017 7.77 Kd=17nM // 5mg2.pdf (7M8) +5neb 2.05 2017 7.77 Ki=17nM // 5neb.pdf (8VE) +5nt4 1.90 2018 7.77 IC50=17nM // 5nsx.pdf (97Z) +5qqo 2.00 2019 7.77 Ki=17nM // 5qqo.pdf (NRJ) +5t97 3.00 2017 7.77 IC50=17nM // 5t92.pdf (782) +5w5s 2.28 2017 7.77 Kd=17nM // 5w5s.pdf (12-mer) +6apr 2.50 1991 7.77 Ki<=17nM // 6apr.pdf (6-mer) +6cnk 3.70 2018 7.77 Kd=17.0nM // 6cnj.pdf (NCT) +6e6v 2.25 2019 7.77 IC50=17nM // 6e3m.pdf (HWA) +6euw 1.00 2017 7.77 Kd=0.017uM // 6euv.pdf (BYB) +6ez9 1.61 2018 7.77 IC50=16.9nM // 6ety.pdf (C68) +6oir 2.03 2019 7.77 IC50=0.017uM // 6oin.pdf (MNJ) +6q9s 2.40 2019 7.77 IC50=17nM // 6q96.pdf (HRN) +6ql2 1.30 2019 7.77 Kd=17nM // 6ql1.pdf (EZL) +2bu5 2.35 2006 7.78 IC50=0.0165uM // 2bu5.pdf (TF1) +2q6c 2.00 2007 7.78 IC50=16.7nM // 2q6b.pdf (HR1) +4jln 2.15 2014 7.78 IC50=16.7nM // 4jlj.pdf (18V) +4kni 1.80 2013 7.78 Kd=16.7nM // 4kni.pdf (E1E) +4knn 1.40 2013 7.78 Kd=16.7nM // 4kni.pdf (E1F) +4q1d 2.00 2015 7.78 Ki=16.6nM // 4q1a.pdf (2Y1) +4r6e 2.20 2015 7.78 IC50=16.7nM // 4r5w.pdf (3JD) +5a3r 3.05 2016 7.78 Kd=16.7nM // 5a3q.pdf (DL5) +5n25 1.40 2017 7.78 Ki=16.6nM // 5n25.pdf (8HK) +5ueu 2.26 2017 7.78 Ki=16.7nM // 5ueu.pdf (0S6) +1j19 2.40 2003 7.79 Kd=16.4nM // 1j19.pdf (16-mer) +1ywh 2.70 2005 7.79 Kd=16.4nM // 1ywh.pdf (13-mer) +2zwz 2.36 2009 7.79 Kd=16.3nM // 2zwz.pdf (ZWZ) +5jn9 2.10 2017 7.79 Kd=16.2nM // 5jn8.pdf (EZL) +6g36 1.46 2018 7.79 Kd=16.3nM // 6g33.pdf (EKH) +6iuo 2.30 2019 7.79 IC50=16.3nM // 6itj.pdf (AWX) +1al7 2.60 1997 7.80 Ki=16nM // 1al7.pdf (HST) +1cwc 1.86 1996 7.80 IC50=16.0nM // 1cwc.pdf (11-mer) +1f28 1.90 2001 7.80 Ki=16nM // 1f28.pdf (F89) +1g49 1.90 2001 7.80 IC50=16nM // 1g49.pdf (111) +1q6j 2.20 2003 7.80 IC50=0.016uM // 1q6j.pdf (335) +1u1b 2.00 2005 7.80 Kd=16nM // 1u1b.pdf (PAX) +1v48 2.20 2004 7.80 Ki=16nM // 1v48.pdf (HA1) +1x8t 1.90 2005 7.80 Ki=16nM // 1x8t.pdf (RC1) +2chz 2.60 2006 7.80 IC50=16nM // 2chw.pdf (093) +2ea2 2.50 2008 7.80 IC50=16nM // 2ea2.pdf (F77) +2hd6 1.80 2006 7.80 Ki=16nM // 2hd6.pdf (BOS) +2i19 2.28 2006 7.80 Ki=16nM // 2i19.pdf (1BY) +2oph 2.40 2007 7.80 IC50=16nM // 2oph.pdf (277) +2ra0 2.30 2008 7.80 Ki=15.9nM // 2ra0.pdf (JNJ) +2wl0 1.90 2009 7.80 Ki=16nM // 2wkz.pdf (5AH) +3agl 2.10 2010 7.80 Ki=16nM // 3agl.pdf (A03) +3czv 2.00 2008 7.80 Ki=16nM // 3czv.pdf (AZM) +3g5v 2.00 2010 7.80 Kd=16nM // 3g5v.pdf (16-mer) +3g8o 1.90 2010 7.80 IC50=16nM // 3g8n.pdf (30X) +3hq5 2.10 2010 7.80 IC50=16nM // 3g8n.pdf (GKK) +3kba 2.00 2009 7.80 IC50=16nM // 3kba.pdf (WOW) +3oy1 1.70 2011 7.80 IC50=16nM // 3oy1.pdf (589) +3phe 2.20 2010 7.80 IC50=16nM // 3phe.pdf (C9A) +3qgy 2.10 2011 7.80 Ki=16nM // 3qgw.pdf (L7O) +3rwj 2.70 2012 7.80 IC50=16nM // 3rwc.pdf (8-mer) +3ryj 1.39 2011 7.80 Kd=16nM // 3ryj.pdf (RYJ) +3s3i 1.80 2012 7.80 IC50=16nM // 3s3i.pdf (CQ0) +3t07 3.30 2011 7.80 IC50=16nM // 3t07.pdf (09C) +3unz 2.80 2012 7.80 Kd=16nM // 3unj.pdf (0BZ) +4a9r 2.85 2012 7.80 IC50=16nM // 4a9r.pdf (RU5) +4aa5 2.38 2012 7.80 IC50=16nM // 4a9y.pdf (NQB) +4c1m 2.00 2013 7.80 Kd=15.8nM // 4c1m.pdf (NIH) +4fny 2.45 2012 7.80 IC50=0.016uM // 4fny.pdf (I3K) +4fnz 2.60 2012 7.80 IC50=0.016uM // 4fny.pdf (NZF) +4glx 1.90 2012 7.80 Kd=16nM // 4glw.pdf (0XS) +4hvs 1.90 2013 7.80 IC50=0.016uM // 4hvs.pdf (647) +4ijp 2.25 2013 7.80 IC50=0.016uM // 4ifc.pdf (1EH) +4j3l 2.09 2013 7.80 Kd=16nM // 3w51.pdf (AJ5) +4jzr 2.10 2013 7.80 IC50=15.8nM // 4jzr.pdf (4JR) +4n6z 2.20 2013 7.80 Ki=16nM // 4n6z.pdf (2HW) +4p44 1.75 2015 7.80 IC50=16nM // 4p44.pdf (2F7) +4p45 1.87 2015 7.80 IC50=16nM // 4p44.pdf (2F9) +4pg9 2.40 2015 7.80 Kd=16nM // 4pg9.pdf (9-mer) +4qem 1.20 2014 7.80 Kd=16nM // 4qem.pdf (HC4) +4qjw 1.55 2015 7.80 Kd=16nM // 4qiy.pdf (WWO) +4qxt 1.58 2015 7.80 Kd=16nM // 4qxt.pdf (19-mer) +4r93 1.71 2014 7.80 Ki=16nM // 4r8y.pdf (779) +4rj4 2.78 2014 7.80 Ki=16nM // 4rj3.pdf (3QW) +4uiv 1.72 2015 7.80 IC50=15.8nM // 4uit.pdf (XZB) +4uxq 1.85 2014 7.80 Kd=16.0nM // 4uxq.pdf (0LI) +4w9p 1.50 2014 7.80 Ki=16nM // 4w9o.pdf (3JR) +4x6j 1.59 2015 7.80 Ki=16nM // 4x6h.pdf (3Y2) +5cte 2.34 2015 7.80 IC50=0.016uM // 5ctb.pdf (57L) +5cy3 1.76 2015 7.80 IC50=16nM // 5cxh.pdf (55Y) +5hz6 1.14 2016 7.80 Ki=0.016uM // 5hz6.pdf (65Y) +5i3v 1.62 2016 7.80 Kd=16nM // 5i3v.pdf (68M) +5iu2 2.70 2016 7.80 IC50=0.016uM // 5iu2.pdf (6DA) +5j9z 2.50 2016 7.80 Ki=16nM // 5j9y.pdf (6HJ) +5jjr 1.99 2016 7.80 IC50=0.016uM // 5jjr.pdf (68E) +5l7g 2.01 2016 7.80 Ki=16nM // 5l7e.pdf (6QE) +5lmb 1.95 2016 7.80 IC50=15.8nM // 5lma.pdf (6ZF) +5njz 1.77 2017 7.80 Kd=16nM // 5njz.pdf (8ZH) +5nvf 1.55 2018 7.80 IC50=16nM // 5nsx.pdf (9AW) +5nwb 1.60 2018 7.80 IC50=16nM // 5nsx.pdf (9C5) +5t92 2.22 2017 7.80 IC50=16nM // 5t92.pdf (77W) +5try 3.00 2017 7.80 IC50=0.016uM // 5tho.pdf (7J0) +5ts0 2.85 2017 7.80 IC50=0.016uM // 5tho.pdf (7J1) +5tx5 2.56 2017 7.80 IC50=0.016uM // 5tx5.pdf (7MJ) +5uz0 1.79 2018 7.80 IC50=16nM // 5uy8.pdf (8US) +5w0f 1.60 2018 7.80 IC50=16nM // 5w0f.pdf (9U7) +6ej2 1.46 2018 7.80 Ki=16nM // 6ej2.pdf (B7E) +6h7m 2.76 2018 7.80 Ki=15.8nM // 6h7m.pdf (68H) +6i8m 2.10 2019 7.80 Kd=0.016uM // 6i8m.pdf (H7W) +6i8z 1.99 2019 7.80 IC50=15.8nM // 6i8z.pdf (H82) +6nfy 2.17 2019 7.80 Kd=16nM // 6nfy.pdf (B49) +6nfz 2.97 2019 7.80 Kd=16nM // 6nfy.pdf (B49) +6nsv 1.31 2019 7.80 Kd=15.8nM // 6efk.pdf (6-mer) +6s9d 2.67 2019 7.80 IC50=16nM // 6s9b.pdf (L3Z) +2yem 2.30 2011 7.81 IC50=15.5nM // 2ydw.pdf (WSH) +4gr3 1.49 2013 7.81 Ki=15.5nM // 4gql.pdf (R45) +4o4y 1.85 2014 7.81 Kd=15.5nM // 4ma3.pdf (14-mer) +5eu1 1.60 2016 7.81 Kd=15.4nM // 5eu1.pdf (5SW) +5y7z 2.80 2018 7.81 Kd=15.4nM // 5y7z.pdf (IRE) +1b6h 1.80 1998 7.82 Kd=0.015uM // 1b6h.pdf (3-mer) +1eat 2.00 1995 7.82 Ki=15nM // 1eat.pdf (TFI) +1gfw 2.80 2000 7.82 Ki=15nM // 1gfw.pdf (MSI) +1nde 3.00 2002 7.82 Ki=15nM // 1nde.pdf (MON) +1nf8 1.60 2003 7.82 Kd=0.015uM // 1nf8.pdf (ISC) +1njs 1.98 2003 7.82 Ki=15nM // 1njs.pdf (KEU) +1nvs 1.80 2003 7.82 Ki=15nM // 1nvs.pdf (UCM) +1q3d 2.20 2003 7.82 IC50=15nM // 1q3d.pdf (STU) +1sqq 3.00 2005 7.82 Kd=15nM // 1sqb.pdf (OST) +1yly 1.25 2005 7.82 Ki=0.015uM // 1yly.pdf (CB4) +2a4r 2.40 2006 7.82 Ki=15nM // 2a4r.pdf (BNH) +2b8l 1.70 2005 7.82 IC50=15nM // 2b8l.pdf (5HA) +2bdl 2.00 2006 7.82 IC50=15nM // 2bdl.pdf (4PR) +2cf9 1.79 2006 7.82 Ki=0.015uM // 2cf9.pdf (348) +2euf 3.00 2006 7.82 IC50=15nM // 2euf.pdf (LQQ) +2f9v 2.60 2007 7.82 Ki=15nM // 2f9v.pdf (BN6) +2j34 2.01 2006 7.82 Ki=15nM // 2j34.pdf (GS6) +2jg0 1.50 2007 7.82 Kd=15nM // 2jf4.pdf (TTZ) +2o4n 2.00 2006 7.82 Kd=15nM // 2o4k.pdf (TPV) +2o5k 3.20 2007 7.82 IC50=15nM // 2o5k.pdf (HBM) +2o7n 1.75 2007 7.82 IC50=15nM // 2o7n.pdf (2O7) +2oc0 2.30 2007 7.82 Ki=15nM // 2obo.pdf (HU1) +2pj5 1.65 2008 7.82 IC50=15nM // 2piy.pdf (11B) +2ptz 1.65 2007 7.82 Ki=15nM // 2pty.pdf (PAH) +2pu0 1.90 2007 7.82 Ki=15nM // 2pty.pdf (PAH) +2x6e 3.35 2010 7.82 IC50=15nM // 2x6d.pdf (YM4) +2xbx 1.85 2010 7.82 Ki=15nM // 2xbv.pdf (RR8) +2xfi 1.73 2010 7.82 IC50=15nM // 2xfi.pdf (XFI) +2xjg 2.25 2010 7.82 Kd=15nM // 2xab.pdf (XJG) +3bi6 2.20 2007 7.82 IC50=15nM // 3bi6.pdf (396) +3dz6 1.83 2009 7.82 IC50=15nM // 3dz2.pdf (M8E) +3gcp 2.25 2009 7.82 Kd=15nM // 3gcp.pdf (SB2) +3koo 2.79 2010 7.82 IC50=15nM // 3koo.pdf (24D) +3l13 3.00 2010 7.82 IC50=15nM // 3l13.pdf (JZW) +3mj1 1.72 2010 7.82 Kd=15nM // 3miy.pdf (614) +3mj2 1.90 2010 7.82 IC50=15nM // 3miy.pdf (MJG) +3n2p 1.65 2011 7.82 Ki=15nM // 3mzc.pdf (AYX) +3n51 2.10 2010 7.82 IC50=15nM // 3mwu.pdf (BK3) +3ncz 3.00 2010 7.82 IC50=15nM // 3ncz.pdf (3NC) +3odi 2.20 2011 7.82 Kd=15nM // 3odi.pdf (11-mer) +3prs 1.38 2011 7.82 Ki=15nM // 3ms3.pdf (RIT) +3tpp 1.60 2011 7.82 IC50=15nM // 3tpp.pdf (5HA) +3uo6 2.80 2012 7.82 Kd=15nM // 3unj.pdf (0BY) +3uph 2.00 2012 7.82 IC50=15nM // 3uph.pdf (0C1) +3vx3 2.10 2013 7.82 Kd=15nM // 3vx3.pdf (ADP) +3we4 2.00 2014 7.82 IC50=15nM // 3we4.pdf (5FI) +3zp9 1.31 2013 7.82 Kd=15nM // 3zp9.pdf (9TH) +4a4l 2.35 2012 7.82 IC50=0.015uM // 4a4l.pdf (939) +4b0g 2.50 2013 7.82 IC50=15nM // 4b0g.pdf (VEK) +4bfp 2.40 2013 7.82 IC50=15nM // 4bfp.pdf (SWY) +4bgg 2.56 2013 7.82 IC50=15nM // 4bgg.pdf (844) +4k0y 1.95 2013 7.82 Ki=15nM // 4k0y.pdf (1OA) +4n9e 1.72 2014 7.82 IC50=0.015uM // 4n9b.pdf (2HL) +4no9 2.90 2014 7.82 IC50=15nM // 4nnn.pdf (2L0) +4o13 1.75 2014 7.82 IC50=15nM // 4o13.pdf (2P1) +4pp3 2.00 2014 7.82 Kd=15nM // 4poh.pdf (2VZ) +4qpd 2.10 2015 7.82 Kd=15nM // 4qpd.pdf (THG) +4wuy 1.63 2015 7.82 IC50<15nM // 4wuy.pdf (3UJ) +4x9r 1.40 2015 7.82 IC50=0.015uM // 4x9r.pdf (6-mer) +4y5h 2.06 2015 7.82 IC50=15nM // 4y46.pdf (519) +4ybk 2.50 2016 7.82 Kd=15nM // 4ybj.pdf (4B7) +4ydg 3.25 2016 7.82 Ki=0.015uM // 4ydf.pdf (G3G) +4z1q 1.40 2015 7.82 IC50=0.015uM // 4z1q.pdf (558) +4zsa 2.00 2015 7.82 IC50=15nM // 4zsa.pdf (4UT) +5ake 2.26 2015 7.82 IC50=0.015uM // 5ai0.pdf (6N0) +5bq0 1.57 2015 7.82 IC50=15nM // 5bpy.pdf (4US) +5hdv 1.71 2016 7.82 Ki=15nM // 5hd0.pdf (60V) +5hmi 1.74 2016 7.82 IC50=0.015uM // 5hmh.pdf (62T) +5i29 1.21 2016 7.82 Kd=15nM // 5i1q.pdf (67B) +5kj2 1.95 2017 7.82 Kd=15nM // 5kj2.pdf (6TF) +5kpm 2.69 2018 7.82 IC50=0.015uM // 5kpk.pdf (6VM) +5mhp 2.43 2017 7.82 Ki=15nM // 5mhp.pdf (7NB) +5n9l 1.79 2018 7.82 Ki=15nM // 5n9k.pdf (8QH) +5nvh 1.60 2018 7.82 IC50=15nM // 5nsx.pdf (9B2) +5trg 2.80 2017 7.82 IC50=0.015uM // 5tho.pdf (7HJ) +5tyl 1.75 2017 7.82 IC50=15nM // 5tyj.pdf (7N7) +6a8n 2.49 2019 7.82 Ki=15.3nM // 6a8g.pdf (10-mer) +6cks 1.72 2018 7.82 Kd=0.015uM // 6ckr.pdf (F5Y) +6g2m 1.37 2018 7.82 Ki=15.1nM // 6g2m.pdf (O84) +6hcu 1.62 2019 7.82 IC50=15nM // 6agt.pdf (FYB) +6iby 2.51 2019 7.82 IC50=15nM // 6ibx.pdf (HAT) +6ic6 1.90 2019 7.82 IC50=15nM // 6ic6.pdf (H9B) +6jz0 2.86 2019 7.82 IC50=15nM // 6jz0.pdf (3NG) +6oi8 2.50 2019 7.82 IC50<15nM // 6oi8.pdf (MQV) +6plg 2.93 2019 7.82 IC50=0.015uM // 6plf.pdf (ONS) +1m5f 1.95 2002 7.83 IC50=14.8nM // 1m5f.pdf (AM1) +3mz3 3.20 2010 7.83 Ki=14.8nM // 3mz3.pdf (B3N) +3ole 1.55 2011 7.83 Ki=14.7nM // 3old.pdf (7-mer) +4gr8 1.30 2013 7.83 Ki=14.7nM // 4gql.pdf (R4C) +5wf6 2.90 2018 7.83 Ki=14.7nM // 5wf5.pdf (UKA) +3cd7 2.05 2008 7.84 Kd=14.3nM // 3cct.pdf (882) +3ibl 1.55 2009 7.84 Ki=14.6nM // 3ibi.pdf (O59) +3n2u 1.81 2010 7.84 Ki=14.3nM // 3n2u.pdf (D3X) +3olg 2.30 2011 7.84 Ki=14.3nM // 3old.pdf (7-mer) +3ttn 2.00 2012 7.84 Kd=14.3nM // 3ttm.pdf (SPD) +3twj 2.90 2012 7.84 IC50=14.5nM // 3twj.pdf (07R) +4gzp 2.30 2012 7.84 Ki=14.3nM // 4gzp.pdf (G39) +5ne3 1.35 2017 7.84 IC50=14.36nM // 5ne1.pdf (NXL) +5va9 2.55 2018 7.84 Ki=14.3nM // 5va9.pdf (20-mer) +6b96 1.88 2017 7.84 Ki=14.3nM // 6b96.pdf (CZV) +6mjj 1.93 2019 7.84 Kd=14.3nM // 6miv.pdf (JU4) +1a94 2.00 1999 7.85 Ki=14nM // 1a94.pdf (0Q4) +1b8y 2.00 1999 7.85 Ki=14nM // 1b8y.pdf (IN7) +1cny 2.30 1995 7.85 Kd=14nM // 1cny.pdf (EG3) +1jwt 2.50 2002 7.85 Ki=14nM // 1jwt.pdf (BLI) +1laf 2.06 1995 7.85 Kd=14nM // 1laf.pdf (ARG) +1lbf 2.05 2002 7.85 Kd=0.014uM // 1lbf.pdf (137) +1lst 1.80 1994 7.85 Kd=14nM // 1lst.pdf (LYS) +1o2t 1.62 2003 7.85 Ki=0.014uM // 1o2t.pdf (783) +1w12 2.40 2008 7.85 Ki=14nM // 1w0z.pdf (SL1) +1x78 2.30 2005 7.85 IC50=14.0nM // 1x78.pdf (244) +2fle 1.90 2007 7.85 Ki=14nM // 2fle.pdf (AI) +2gv7 2.20 2006 7.85 Ki=14nM // 2gv7.pdf (672) +2oz7 1.80 2007 7.85 Ki=14nM // 2oz7.pdf (CA4) +2x8e 2.50 2010 7.85 IC50=14nM // 2x8d.pdf (X8E) +2xcs 2.10 2010 7.85 IC50=14nM // 2xcr.pdf (RXV) +3bel 2.30 2008 7.85 IC50=0.014uM // 3bel.pdf (POX) +3bi0 1.67 2008 7.85 IC50=14nM // 3bhx.pdf (BIX) +3c84 1.94 2008 7.85 Kd=14nM // 3c79.pdf (TH4) +3cib 1.72 2008 7.85 IC50=14nM // 3cib.pdf (314) +3d7d 1.69 2008 7.85 IC50=14nM // 3d7d.pdf (FBD) +3dd8 1.90 2008 7.85 Ki=14nM // 3dd8.pdf (2C7) +3e51 1.90 2009 7.85 IC50=14nM // 3e51.pdf (N35) +3efk 2.20 2008 7.85 Ki=14nM // 3efj.pdf (MT4) +3eta 2.60 2009 7.85 IC50=14nM // 3eta.pdf (351) +3h9k 2.65 2010 7.85 Ki=14nM // 3h9k.pdf (UFP) +3i5n 2.00 2010 7.85 IC50=14nM // 3i5n.pdf (B2D) +3ika 2.90 2010 7.85 IC50=14nM // 3ika.pdf (0UN) +3ooz 1.80 2011 7.85 IC50=14nM // 3ooz.pdf (ZOO) +3qti 2.00 2011 7.85 IC50=14nM // 3qti.pdf (3QT) +3sut 1.90 2012 7.85 Ki=14nM // 3sur.pdf (OAN) +3tl5 2.79 2011 7.85 IC50=14nM // 3tl5.pdf (980) +3ua8 1.90 2012 7.85 IC50=14nM // 3ua8.pdf (08W) +3uw5 1.71 2012 7.85 Ki=0.014uM // 3uw4.pdf (4-mer) +3uyt 2.00 2012 7.85 IC50~14nM // 3uyt.pdf (0CK) +3vw6 2.40 2012 7.85 IC50=14nM // 3vw6.pdf (IM6) +4avu 2.40 2012 7.85 IC50=14nM // 4avu.pdf (LDR) +4bjc 2.20 2013 7.85 IC50=14nM // 4bjc.pdf (RPB) +4dfw 1.55 2012 7.85 IC50=14nM // 4dfw.pdf (7-mer) +4fs3 1.80 2012 7.85 IC50=14nM // 4fs3.pdf (0WE) +4gk4 2.10 2013 7.85 IC50=14nM // 4gk2.pdf (L90) +4i0r 2.10 2013 7.85 IC50=14nM // 4i0r.pdf (1B4) +4ieh 2.10 2013 7.85 Kd=14nM // 4ieh.pdf (1E9) +4kbc 1.98 2013 7.85 IC50=14.2nM // 4kb8.pdf (1QJ) +4mc1 1.39 2014 7.85 Ki=14nM // 4mc1.pdf (526) +4o44 2.89 2014 7.85 Ki=14nM // 4o44.pdf (2RS) +4p4b 1.93 2015 7.85 IC50=14nM // 4p44.pdf (2G2) +4pcs 1.77 2014 7.85 Ki=14nM // 4pcs.pdf (2M7) +4pg3 2.70 2014 7.85 Kd=14nM // 4pg3.pdf (KRS) +4qlv 2.90 2014 7.85 Kd=14nM // 4qlq.pdf (39Q) +4qmp 2.00 2015 7.85 IC50=0.014uM // 4qml.pdf (DKI) +4r76 2.50 2014 7.85 Ki=14nM // 4r5t.pdf (R5X) +4r95 1.99 2014 7.85 Ki=14nM // 4r8y.pdf (3KW) +4rak 2.04 2014 7.85 Ki=14nM // 4rak.pdf (652) +4res 3.41 2015 7.85 Kd=14nM // 4res.pdf (BUF) +4u6r 2.50 2014 7.85 IC50=14nM // 4u6r.pdf (3E4) +4x5r 1.65 2015 7.85 Kd=14nM // 4x50.pdf (3XO) +4x7q 2.33 2015 7.85 IC50=14nM // 4x7q.pdf (3YR) +4x9v 1.43 2015 7.85 IC50=0.014uM // 4x9r.pdf (6-mer) +4yc8 2.90 2016 7.85 Kd=14nM // 4ybj.pdf (4B7) +5dgz 2.50 2015 7.85 Ki=14nM // 5dgz.pdf (L20) +5e89 1.50 2016 7.85 Kd=0.014uM // 5e88.pdf (TD2) +5e90 2.05 2016 7.85 IC50=0.014uM // 5e90.pdf (5L4) +5elw 1.40 2016 7.85 Ki=14nM // 5dnl.pdf (5LD) +5f1h 1.82 2016 7.85 Kd=14.1nM // 5eu1.pdf (5U6) +5fxq 2.30 2016 7.85 IC50=0.014uM // 5fxq.pdf (GD5) +5hi7 2.15 2016 7.85 Ki=14nM // 5hi7.pdf (62X) +5khx 2.40 2016 7.85 IC50=14nM // 5khx.pdf (6TE) +5tpg 1.50 2017 7.85 IC50=14nM // 5l01.pdf (7H5) +5tzz 1.60 2017 7.85 IC50=0.014uM // 5tz3.pdf (7OJ) +5uc1 2.35 2017 7.85 Kd=14nM // 5uc1.pdf (486) +5uln 1.35 2017 7.85 Ki=14.2nM // 5uln.pdf (8JS) +5wuk 2.03 2017 7.85 Kd=14nM // 5wuk.pdf (73K) +5yg3 2.40 2018 7.85 IC50=0.014uM // 5yfz.pdf (8UC) +6cyc 1.54 2018 7.85 IC50=14nM // 6cyb.pdf (FKJ) +6dvn 2.20 2018 7.85 IC50=14nM // 6dvl.pdf (HB7) +6f7i 2.43 2019 7.85 IC50=14nM // 6f7i.pdf (CW5) +6fgq 2.37 2018 7.85 IC50=0.014uM // 5ni5.pdf (D9N) +6mja 2.35 2019 7.85 Kd=14.1nM // 6miv.pdf (JTJ) +6myn 2.74 2019 7.85 Ki=14nM // 5w5q.pdf (2.7.11.25) +6q39 2.21 2019 7.85 IC50=14nM // 6q37.pdf (HDQ) +6qad 2.50 2019 7.85 IC50=14nM // 6qad.pdf (HUZ) +1fq6 2.70 2000 7.86 Ki=13.7nM // 1fq6.pdf (0QF) +2ydv 2.60 2011 7.86 Ki=13.8nM // 2ydo.pdf (NEC) +2zas 2.00 2008 7.86 IC50=13.9nM // 2zas.pdf (1OH) +3hwx 2.60 2009 7.86 Kd=13.9nM // 3hww.pdf (TPP) +4zl4 2.37 2015 7.86 Kd=13.8nM // 4zl4.pdf (4PK) +5y6e 1.80 2018 7.86 IC50=0.0137uM // 5y6d.pdf (8PO) +6cfd 2.57 2018 7.86 Kd=13.9nM // 6cfd.pdf (EZA) +6f9t 1.60 2018 7.86 Ki=13.8nM // 6f9r.pdf (D0Z) +6h14 1.86 2019 7.86 Ki=13.7nM // 6h14.pdf (FW8) +6op0 2.55 2019 7.86 Kd=13.8nM // 6ooy.pdf (A7A) +2z6w 0.96 2008 7.87 Kd=13.4nM // 2z6w.pdf (11-mer) +3ccw 2.10 2008 7.87 Kd=13.5nM // 3cct.pdf (4HI) +4rvk 1.85 2015 7.87 IC50=13.5nM // 4rvk.pdf (3XK) +5ny6 1.10 2018 7.87 Ki=13.5nM // 5nxg.pdf (R92) +5q16 2.00 2017 7.87 IC50=0.0135uM // 5q0i.pdf (9MS) +5twz 2.63 2017 7.87 IC50=13.5nM // 5twy.pdf (45R) +5uwn 3.20 2017 7.87 Ki=13.5nM // 5uwk.pdf (8O7) +5v5y 1.90 2017 7.87 Kd=13.4nM // 5v5y.pdf (8X7) +5vc6 2.00 2017 7.87 Kd=13.6nM // 5v5y.pdf (P48) +6e4u 3.27 2018 7.87 Kd=13.6nM // 6e4t.pdf (HU7) +6fo7 2.59 2018 7.87 IC50=13.6nM // 6fo7.pdf (LX3) +6n53 2.70 2019 7.87 Kd=13.4nM // 6n53.pdf (UZR) +6n55 3.09 2019 7.87 Kd=13.4nM // 6n53.pdf (UZ0) +2clv 1.90 2006 7.88 Kd=13.2nM // 2clv.pdf (8-mer) +3sie 1.93 2011 7.88 IC50=13.3nM // 3shy.pdf (5BO) +4ele 2.35 2013 7.88 Ki=13.2nM // 4elb.pdf (31I) +5ap6 2.10 2015 7.88 IC50=13.3nM // 5ap0.pdf (PWU) +6mjq 3.00 2019 7.88 Kd=13.3nM // 6miv.pdf (JUD) +1au2 2.60 1998 7.89 Ki=13nM // 1au2.pdf (POS) +1bm6 NMR 1999 7.89 Ki=13nM // 1bm6.pdf (3-mer) +1cwb 2.20 1996 7.89 Ki=13nM // 1cwb.pdf (11-mer) +1erq 1.90 2000 7.89 Ki=13nM // 1erq.pdf (BJH) +1fzo 1.80 2001 7.89 Kd=13nM // 1fzo.pdf (9-mer) +1gj7 1.50 2002 7.89 Ki=0.013uM // 1gj7.pdf (132) +1h2t 2.15 2002 7.89 Kd=13nM // 1h2t.pdf (GDP-7MG) +1h2u 2.40 2002 7.89 Kd=13nM // 1h2u.pdf (GDP-7MG) +1klg 2.40 2002 7.89 IC50=13nM // 1klg.pdf (15-mer) +1kvo 2.00 1997 7.89 IC50=0.013uM // 1kvo.pdf (OAP) +1npz 2.00 2003 7.89 Ki=13nM // 1npz.pdf (C1P) +1q6m 2.20 2003 7.89 IC50=0.013uM // 1q6m.pdf (P27) +1qng 2.10 2000 7.89 Kd=13nM // 1qng.pdf (11-mer) +1v79 2.50 2004 7.89 Ki=13nM // 1v79.pdf (FR7) +1vjb 3.20 2004 7.89 IC50=0.013uM // 1vjb.pdf (OHT) +1waw 1.75 2005 7.89 IC50=0.013uM // 1waw.pdf (5-mer) +1wdy 1.80 2004 7.89 IC50=13nM // 1wdy.pdf (25A) +1x7a 2.90 2005 7.89 Ki=13nM // 1x7a.pdf (187) +1ywr 1.95 2005 7.89 IC50=13nM // 1ywr.pdf (LI9) +2ajl 2.50 2005 7.89 Ki=0.013uM // 2ajl.pdf (JNH) +2f3k 1.60 2006 7.89 IC50=13nM // 2f3k.pdf (RO1) +2g2r 2.75 2006 7.89 Kd=13nM // 2g2r.pdf (TNS) +2j50 3.00 2006 7.89 IC50=13nM // 2j50.pdf (627) +2onc 2.55 2008 7.89 IC50=13nM // 2onc.pdf (SY1) +2ovz 2.00 2007 7.89 Ki=13nM // 2ovx.pdf (5MR) +2pj4 2.00 2008 7.89 IC50=13nM // 2piy.pdf (414) +2qd9 1.70 2007 7.89 IC50=13nM // 2qd9.pdf (LGF) +2vj6 1.80 2008 7.89 IC50=13nM // 2vie.pdf (VG5) +2wf4 1.80 2009 7.89 IC50=13nM // 2wf4.pdf (ZY4) +2xfj 1.80 2010 7.89 IC50=13nM // 2xfi.pdf (VG5) +2xxy 3.00 2011 7.89 Kd=12.9nM // 2xxy.pdf (KAI) +2ylc 1.30 2011 7.89 Kd=13nM // 2ylc.pdf (U) +2ym8 2.07 2012 7.89 IC50=13nM // 2ym3.pdf (YM8) +2zn7 2.10 2008 7.89 Ki=13nM // 2zmm.pdf (410) +3a29 2.60 2009 7.89 IC50=13nM // 3a29.pdf (2T0) +3c56 2.30 2008 7.89 Ki=0.013uM // 3c52.pdf (PH4) +3e3u 1.56 2009 7.89 IC50=13nM // 3e3u.pdf (NVC) +3f8s 2.43 2009 7.89 IC50=13nM // 3f8s.pdf (PF2) +3gxz 2.50 2009 7.89 Kd=13nM // 3gxz.pdf (11-mer) +3h59 2.10 2009 7.89 IC50=0.013uM // 3h59.pdf (H59) +3hig 2.09 2009 7.89 Ki=13nM // 3hig.pdf (BRN) +3i81 2.08 2009 7.89 IC50=13nM // 3i81.pdf (EBI) +3kr5 2.56 2010 7.89 Ki=13nM // 3kr4.pdf (BEY) +3mg6 2.60 2011 7.89 Ki=13nM // 3mg0.pdf (LZT) +3mg7 2.78 2011 7.89 IC50=13nM // 3mg0.pdf (L2T) +3mvl 2.80 2010 7.89 IC50=13nM // 3mvl.pdf (38P) +3n75 2.00 2011 7.89 Kd=12.8nM // 3n75.pdf (G4P) +3rz5 1.65 2011 7.89 Kd=13nM // 3ryj.pdf (RZ5) +3uoh 2.80 2012 7.89 Kd=13nM // 3unj.pdf (0C4) +3uzp 1.94 2012 7.89 IC50=13nM // 3uzp.pdf (0CK) +3v04 2.70 2012 7.89 IC50=13nM // 3v01.pdf (V04) +3vtc 1.50 2013 7.89 IC50=13nM // 3vtb.pdf (TK3) +3wax 1.90 2013 7.89 IC50=13nM // 3wav.pdf (DWX) +4axm 2.80 2013 7.89 Ki=13nM // 4axm.pdf (V65) +4b5d 2.20 2012 7.89 Ki=12.8nM // 4b5d.pdf (SW4) +4bzo 2.10 2013 7.89 IC50=0.013uM // 4bzn.pdf (676) +4djs 3.03 2012 7.89 Kd=13nM // 4djs.pdf (17-mer) +4dzw 3.05 2013 7.89 IC50=13nM // 4dwb.pdf (0MQ) +4eg4 3.15 2012 7.89 IC50=13nM // 4eg1.pdf (0OT) +4ehr 2.09 2012 7.89 IC50=13nM // 4ehr.pdf (0Q5) +4g8m 2.05 2012 7.89 Kd=12.8nM // 4g8m.pdf (G8M) +4gts 2.45 2012 7.89 IC50=12.8nM // 4gtm.pdf (7TP) +4igt 1.24 2013 7.89 Kd=12.8nM // 4igr.pdf (3ZA) +4j1k 2.18 2013 7.89 IC50=13nM // 3zlq.pdf (1HG) +4kb8 1.95 2013 7.89 IC50=12.9nM // 4kb8.pdf (1QN) +4m8e 2.40 2014 7.89 Kd=13nM // 4m8e.pdf (29V) +4mz4 1.63 2013 7.89 IC50=0.013uM // 4mz4.pdf (2F3) +4ruy 1.14 2015 7.89 Ki=12.8nM // 4rux.pdf (3W6) +4rx9 1.75 2015 7.89 IC50=13nM // 4rx7.pdf (3YT) +4u93 1.55 2014 7.89 IC50=13nM // 4u93.pdf (990) +4y85 2.33 2015 7.89 IC50=13nM // 4y83.pdf (499) +4yp8 2.64 2015 7.89 IC50=13nM // 4yo6.pdf (4GF) +4ytc 2.16 2015 7.89 Ki=0.013uM // 4ytc.pdf (4HW) +4yti 2.52 2015 7.89 Ki=13nM // 4ytc.pdf (VJK) +4zz1 1.35 2015 7.89 Ki=13nM // 4zz1.pdf (3YF) +5csd 1.45 2016 7.89 Kd=13nM // 5csd.pdf (ACD) +5d7r 1.55 2015 7.89 IC50=0.013uM // 5d7d.pdf (57Y) +5emk 2.52 2016 7.89 IC50=13nM // 5emk.pdf (5QH) +5fb7 1.50 2016 7.89 Kd=13nM // 5csd.pdf (ACD) +5fwj 2.10 2016 7.89 IC50=0.013uM // 4uf0.pdf (MMK) +5hkm 2.10 2016 7.89 IC50=0.013uM // 5hkm.pdf (61Y) +5hvu 2.80 2017 7.89 Ki=13nM // 5hvu.pdf (65R) +5ihc 2.14 2016 7.89 IC50=0.013uM // 5ih8.pdf (6BB) +5j6l 1.75 2017 7.89 Kd=13nM // 5j20.pdf (6GC) +5jf2 2.00 2016 7.89 Ki=13nM // 5jez.pdf (SF7) +5jgb 2.80 2016 7.89 IC50=13nM // 5jga.pdf (6JV) +5kit 1.60 2016 7.89 IC50=0.013uM // 5kit.pdf (6TA) +5kyj 2.80 2016 7.89 Ki=13nM // 5kya.pdf (6Y8) +5lyr 1.14 2017 7.89 Kd=0.013uM // 5lyr.pdf (2-mer) +5m4f 1.52 2017 7.89 Ki=13nM // 5m44.pdf (7FC) +5m4i 2.22 2017 7.89 Ki=13nM // 5m44.pdf (7FC) +5m56 2.24 2017 7.89 Ki=13nM // 5m44.pdf (7FC) +5ml2 1.60 2017 7.89 Kd=13nM // 5ml2.pdf (NH6) +5olb 1.82 2018 7.89 IC50=13nM // 5ohi.pdf (6ZO) +5t1a 2.81 2016 7.89 IC50=13nM // 5t1a.pdf (VT5) +5tkb 2.16 2016 7.89 IC50=0.013uM // 5tkb.pdf (7DJ) +5tt7 1.77 2016 7.89 IC50=13nM // 5tr6.pdf (7KF) +5u8a 1.45 2017 7.89 Ki=13nM // 5u69.pdf (82D) +5ugc 1.58 2017 7.89 Ki=13nM // 5ug8.pdf (8BS) +6ckx 2.80 2018 7.89 IC50=0.013uM // 6ckx.pdf (8M1) +6dql 3.30 2019 7.89 Kd=13nM // 6dql.pdf (8-mer) +6fnf 1.56 2018 7.89 Kd=13nM // 6fnf.pdf (DXH) +6k0j 2.35 2019 7.89 IC50=13nM // 6k0j.pdf (CQO) +6s90 1.82 2019 7.89 IC50=0.013uM // 6s90.pdf (L0Z) +6un1 2.26 2019 7.89 Kd=13.0nM // 6un1.pdf (TJ7) +2e9v 2.00 2008 7.90 Ki=12.59nM // 2e9v.pdf (85A) +2yiq 1.89 2011 7.90 IC50=12.67nM // 2yiq.pdf (YIQ) +3cd5 2.39 2008 7.90 Kd=12.7nM // 3cct.pdf (7HI) +3hha 1.27 2009 7.90 IC50=12.6nM // 3hha.pdf (NOW) +3k22 2.10 2010 7.90 IC50=12.59nM // 3k22.pdf (JZS) +4gk7 2.80 2012 7.90 Ki=12.5nM // 4gk7.pdf (4-mer) +4uiu 1.64 2015 7.90 IC50=12.6nM // 4uit.pdf (TVU) +5up3 2.95 2017 7.90 IC50=12.59nM // 5uor.pdf (8GS) +6e2n 2.10 2018 7.90 IC50=12.5nM // 6e2m.pdf (KK8) +1ajx 2.00 1997 7.91 Ki=12.2nM // 1ajx.pdf (AH1) +2h5j 2.00 2006 7.91 Ki=12.4nM // 2h5j.pdf (5-mer) +2q1l 2.05 2007 7.91 IC50=12.4nM // 2q1l.pdf (882) +2qk8 2.40 2007 7.91 IC50=12.2nM // 2qk8.pdf (MTX) +3sv8 2.50 2012 7.91 Ki=12.2nM // 3su0.pdf (SV6) +4a50 2.75 2012 7.91 Ki=12.2nM // 4a50.pdf (DQ6/DQ7) +4tvj 2.10 2015 7.91 IC50=12.3nM // 4r5w.pdf (09L) +5e28 1.30 2016 7.91 Ki=12.3nM // 5e28.pdf (BC5) +6cf7 2.72 2019 7.91 Kd=12.2nM // 6cf7.pdf (EZ7) +1avp 2.60 1997 7.92 Kd=12nM // 1avp.pdf (11-mer) +1b6j 1.85 2000 7.92 Ki=12nM // 1b6j.pdf (5-mer) +1c4y 2.70 2000 7.92 Ki=12nM // 1c4y.pdf (IH3) +1f90 2.60 2001 7.92 Kd=11.9nM // 1f90.pdf (9-mer) +1k1p 1.90 2001 7.92 IC50=11.9nM // 1k1p.pdf (MEL) +1p2a 2.50 2003 7.92 IC50=12nM // 1p2a.pdf (5BN) +1q6s 2.20 2003 7.92 IC50=12nM // 1q6s.pdf (214) +1tfq NMR 2004 7.92 Kd=0.012uM // 1tfq.pdf (998) +1tg5 1.90 2004 7.92 IC50=12nM // 1tg5.pdf (645) +1tl7 2.80 2004 7.92 Ki=12nM // 1tl7.pdf (ONM) +1xbc 2.00 2004 7.92 IC50=0.012uM // 1xbc.pdf (STU) +1zfk 1.56 2006 7.92 Ki=12nM // 1zfk.pdf (NR2) +2cem 1.80 2007 7.92 Ki=12nM // 2cej.pdf (2AH) +2gbf 3.10 2006 7.92 Ki=12nM // 2gbf.pdf (AIA) +2hxl 1.80 2007 7.92 IC50=12nM // 2hxl.pdf (422) +2irz 1.80 2006 7.92 IC50=12nM // 2irz.pdf (I02) +2jjb 1.90 2009 7.92 Ki=12nM // 2jjb.pdf (3CU+GLC) +2ovv 2.00 2007 7.92 Ki=12nM // 2o8h.pdf (PFH) +2pj2 1.95 2008 7.92 IC50=12nM // 2piy.pdf (864) +2pj9 1.56 2008 7.92 IC50=12nM // 2piy.pdf (281) +2q7o 2.90 2008 7.92 Ki=12nM // 2q7o.pdf (IMH) +2w1e 2.93 2009 7.92 IC50=12nM // 2w1c.pdf (L0E) +2x6d 2.80 2010 7.92 IC50=12nM // 2x6d.pdf (X6D) +2y0j 2.43 2011 7.92 IC50=12nM // 2y0j.pdf (AXC) +2yj2 1.15 2011 7.92 IC50=0.012uM // 2yj2.pdf (YJ2) +3au6 3.30 2012 7.92 Kd=12nM // 3au6.pdf (DG3) +3d7z 2.10 2008 7.92 Ki=12nM // 3d7z.pdf (GK5) +3e0p 1.70 2008 7.92 Ki=0.012uM // 3e0p.pdf (B3C) +3eft 1.85 2009 7.92 Ki=12nM // 3eft.pdf (3BS) +3fi3 2.20 2009 7.92 IC50=12nM // 3fi2.pdf (JK2) +3fz1 1.90 2009 7.92 IC50=0.012uM // 3fyj.pdf (B98) +3h9f 2.60 2009 7.92 Kd=12nM // 3cek.pdf (92M) +3hhm 2.80 2009 7.92 IC50=11.9nM // 3hhm.pdf (KWT) +3hv7 2.40 2009 7.92 Kd=12nM // 3hv3.pdf (1AU) +3ivi 2.20 2010 7.92 IC50=12nM // 3ivh.pdf (2LI) +3kc0 2.80 2010 7.92 IC50=12nM // 3kbz.pdf (2T5) +3o0u 1.80 2011 7.92 IC50=12nM // 3o0u.pdf (O47) +3od0 2.90 2011 7.92 Kd=12nM // 3ocp.pdf (PCG) +3p3j 1.60 2011 7.92 Ki=12nM // 3p3h.pdf (498) +3q92 2.80 2012 7.92 IC50=12nM // 3q92.pdf (XNB) +3qpp 1.80 2011 7.92 IC50=12nM // 3qpn.pdf (PFW) +3rah 1.75 2012 7.92 IC50=12nM // 3qqk.pdf (O1Z) +3sbi 1.40 2012 7.92 Kd=12nM // 3m2n.pdf (E90) +3vtd 2.70 2013 7.92 IC50=12nM // 3vtb.pdf (TKD) +3wdc 1.18 2013 7.92 Kd=12nM // 3wdc.pdf (7-mer) +3wv2 2.30 2014 7.92 IC50=12nM // 3wv2.pdf (WGG) +4a6c 1.50 2012 7.92 Ki=12nM // 4a6b.pdf (QG9) +4ael 2.20 2012 7.92 IC50=12nM // 4ael.pdf (4HN) +4at4 2.36 2012 7.92 IC50=0.012uM // 4at3.pdf (T6E) +4bcn 2.10 2013 7.92 Ki=12nM // 4bcf.pdf (T9N) +4bky 1.83 2013 7.92 IC50=0.012uM // 4bky.pdf (82B) +4cws 2.30 2014 7.92 Ki=0.012uM // 4cwf.pdf (G3R) +4g0c 2.00 2012 7.92 Ki=12nM // 4g0c.pdf (AZM) +4g68 1.80 2012 7.92 Kd=12nM // 4g68.pdf (3-mer) +4hbm 1.90 2012 7.92 Kd=12.0nM // 2lzg.pdf (0Y7) +4hge 2.30 2012 7.92 Ki=11.9nM // 4hge.pdf (15V) +4hs8 2.60 2013 7.92 Kd=12nM // 4hs6.pdf (16-mer) +4j1f 2.25 2013 7.92 IC50=12nM // 3zlq.pdf (1HL) +4j5p 2.30 2013 7.92 Ki=12nM // 4j5p.pdf (BR1) +4kmu 3.85 2013 7.92 IC50=12nM // 4kmu.pdf (RFP) +4mq1 2.35 2013 7.92 IC50=0.012uM // 4mq1.pdf (2C3) +4mzs 1.85 2014 7.92 IC50=0.012uM // 4mzo.pdf (2EV) +4phu 2.33 2014 7.92 Kd=12.04nM // 4phu.pdf (2YB) +4qga 1.94 2014 7.92 IC50=12nM // 4qg7.pdf (31Z) +4quo 1.65 2014 7.92 Ki=12nM // 4qhp.pdf (3DZ) +4rux 1.14 2015 7.92 Ki=12nM // 4rux.pdf (3W3) +4wt6 2.30 2015 7.92 IC50=0.012uM // 4wsy.pdf (3U6) +4xv3 2.80 2015 7.92 IC50=0.012uM // 4xv1.pdf (P02) +4yjn 2.60 2015 7.92 IC50=12nM // 4yjn.pdf (UW4) +5aix 2.10 2015 7.92 Kd=0.012uM // 5ais.pdf (KRX) +5db3 1.71 2016 7.92 IC50=12nM // 5db0.pdf (58Q) +5e1s 2.26 2015 7.92 Kd=12nM // 5e1s.pdf (5JA) +5ewm 2.76 2016 7.92 IC50=12nM // 5ewj.pdf (5SM) +5f63 1.45 2017 7.92 Kd=12nM // 5f5z.pdf (5W2) +5g3n 1.80 2016 7.92 IC50=0.012uM // 5g3m.pdf (X28) +5ghv 2.80 2016 7.92 IC50=12.1nM // 4xg3.pdf (X5G) +5gjd 2.79 2016 7.92 Kd=12nM // 5gjd.pdf (6V3) +5i1q 1.50 2016 7.92 Kd=12nM // 5i1q.pdf (67C) +5jy3 2.40 2016 7.92 Ki=12nM // 5jy3.pdf (6OX) +5kjk 1.93 2016 7.92 IC50=0.012uM // 5kjk.pdf (6T1) +5ly2 2.43 2017 7.92 IC50=12nM // 5ly1.pdf (14-mer) +5nut 1.60 2018 7.92 IC50=12nM // 5nsx.pdf (9A8) +5q0h 2.50 2017 7.92 Ki=12nM // 5q0d.pdf (9F1) +5wh6 1.60 2018 7.92 IC50=12nM // 5wh5.pdf (AKJ) +6fr2 2.26 2018 7.92 IC50=12.0nM // 6fr2.pdf (E3N) +6gfx 1.83 2018 7.92 Kd=12nM // 6gfx.pdf (19-mer) +6mck 3.77 2019 7.92 IC50=0.012uM // 6mck.pdf (JDP) +6me1 1.97 2019 7.92 Kd=12nM // 6mco.pdf (16-mer) +6nem 1.95 2019 7.92 IC50=12nM // 6nel.pdf (KKS) +6nv7 2.13 2019 7.92 Kd=12.1nM // 6nv7.pdf (L3J) +6qmr 2.00 2019 7.92 IC50=0.012uM // 6qmr.pdf (J6T) +6r0k 1.15 2019 7.92 IC50=0.012uM // 6r0k.pdf (JNN) +3daz 1.60 2009 7.93 Ki=11.8nM // 3d8w.pdf (MZM) +4g34 2.70 2012 7.93 IC50=11.7nM // 4g31.pdf (924) +6ijl 2.35 2019 7.93 IC50=11.7nM // 5yjo.pdf (A8U) +1mem 1.80 1998 7.94 Ki=11.5nM // 1mem.pdf (0D6) +2ewa 2.10 2006 7.94 Kd=11.5nM // 2ewa.pdf (SB2) +3dcs 1.80 2009 7.94 Ki=11.4nM // 3d8w.pdf (MZM) +3hqy 2.00 2009 7.94 IC50=11.5nM // 3hqw.pdf (PF6) +4gtp 2.75 2012 7.94 IC50=11.4nM // 4gtm.pdf (7TP) +6b5a 1.62 2018 7.94 Kd=11.4nM // 6b59.pdf (CQS) +6en5 1.75 2017 7.94 Ki=11.45nM // 6en5.pdf (BJ2) +6en6 1.80 2018 7.94 Ki=11.45nM // 6en6.pdf (BJ2) +6hai 2.20 2018 7.94 Kd=11.6nM // 6h96.pdf (FWW) +6kzc 2.00 2019 7.94 IC50=11.46nM // 6kzc.pdf (DZC) +1leg 1.75 2002 7.95 Kd=11.1nM // 1leg.pdf (8-mer) +1sqb 2.69 2004 7.95 IC50=11.2nM // 1sqb.pdf (AZO) +2itp 2.74 2007 7.95 Kd=11.3nM // 2itn.pdf (AEE) +3bh8 1.65 2008 7.95 IC50=11.2nM // 3bgm.pdf (10-mer) +3fmq 2.50 2009 7.95 IC50=11.1nM // 3fmq.pdf (FUG) +3t85 2.40 2011 7.95 Ki=11.3nM // 3t82.pdf (SG7) +3u7n 2.30 2012 7.95 Ki=11.2nM // 3u7n.pdf (UHF) +4b7j 2.42 2012 7.95 Ki=11.1nM // 4b7j.pdf (G39) +4bxk 2.20 2013 7.95 Ki=11.21nM // 4bxk.pdf (1IU) +4knj 2.00 2013 7.95 Kd=11.1nM // 4kni.pdf (E1F) +5n1r 1.30 2017 7.95 Ki=11.1nM // 5n1r.pdf (8GH) +5nap 2.17 2018 7.95 Kd=11.12nM // 5nap.pdf (DZ7) +5uig 3.50 2017 7.95 Ki=11.2nM // 5uig.pdf (8D1) +6nvh 1.90 2019 7.95 IC50=11.1nM // 6nvg.pdf (XL6) +6nvl 2.70 2019 7.95 IC50=11.1nM // 6nvg.pdf (XL6) +6oac 3.15 2019 7.95 Ki=11.1nM // 6oac.pdf (M1J) +6s4t 2.00 2019 7.95 Ki=11.2nM // 6s4n.pdf (KVB) +1epo 2.00 1994 7.96 Ki=11nM // 1epo.pdf (2Z3) +1g2k 1.95 2001 7.96 Ki=11nM // 1g2k.pdf (NM1) +1hvh 1.80 1998 7.96 Ki=11nM // 1hvh.pdf (Q82) +1idb 2.20 1995 7.96 IC50=11nM // 1idb.pdf (0DO) +1nzq 2.18 2003 7.96 IC50=11nM // 1nzq.pdf (162) +1o3e 1.64 2003 7.96 Ki=0.011uM // 1o3e.pdf (696) +1o3f 1.55 2003 7.96 Ki=0.011uM // 1o3f.pdf (696) +1o3g 1.55 2003 7.96 Ki=0.011uM // 1o3g.pdf (696) +1qxl 2.25 2004 7.96 Ki=11nM // 1qxl.pdf (FR8) +1xom 1.55 2004 7.96 IC50=0.011uM // 1xom.pdf (CIO) +2e1w 2.50 2006 7.96 Ki=11nM // 2e1w.pdf (FR6) +2e2b 2.20 2007 7.96 IC50=11nM // 2e2b.pdf (406) +2eh8 2.60 2008 7.96 Kd=11nM // 2eh7.pdf (11-mer) +2j6m 3.10 2007 7.96 Kd=10.9nM // 2itn.pdf (AEE) +2oah 1.80 2007 7.96 IC50=11nM // 2oah.pdf (QIN) +2oc9 2.59 2007 7.96 Ki=11nM // 2oc4.pdf (IMH) +2p3a 1.75 2007 7.96 Ki=11nM // 2p3a.pdf (3TL) +2p83 2.50 2007 7.96 IC50=11nM // 2p83.pdf (MR0) +2q15 2.40 2007 7.96 Ki=11nM // 2q11.pdf (3MR) +2qe4 2.40 2007 7.96 Ki=11.0nM // 2jj3.pdf (JJ3) +2x8z 1.98 2010 7.96 Ki=11nM // 2x8y.pdf (X8Z) +2zva 2.60 2008 7.96 IC50=11nM // 2zv8.pdf (1N1) +3a5y 1.90 2010 7.96 Kd=11nM // 3a5y.pdf (KAA) +3bgq 2.00 2007 7.96 Ki=11nM // 3bgp.pdf (VX2) +3e3b 3.20 2009 7.96 IC50=11nM // 3e3b.pdf (CCK) +3ekw 1.60 2009 7.96 Kd=10.9nM // 3ekp.pdf (DR7) +3fzr 2.70 2009 7.96 IC50=11nM // 3fzp.pdf (3JZ) +3g5d 2.20 2009 7.96 Kd=11nM // 3f3v.pdf (1N1) +3iok 2.10 2009 7.96 Ki=0.011uM // 3io7.pdf (1P6) +3iww 2.30 2009 7.96 Ki=11nM // 3iww.pdf (YZE) +3mhc 1.70 2010 7.96 Ki=11nM // 3mhc.pdf (ARZ) +3ndm 3.30 2010 7.96 IC50=11nM // 3ndm.pdf (3ND) +3nnx 2.28 2010 7.96 IC50=11nM // 3nnu.pdf (EDD) +3nwb 1.30 2011 7.96 IC50=11nM // 3nwb.pdf (659) +3pp0 2.25 2011 7.96 IC50=11nM // 3poz.pdf (03Q) +3qs1 3.10 2011 7.96 Ki=11.0nM // 3qs1.pdf (006) +3r4p 1.70 2011 7.96 Ki=11nM // 3r4m.pdf (FU7) +3rvi 2.65 2011 7.96 IC50=11nM // 3rsv.pdf (RVI) +3sni 1.90 2011 7.96 IC50=11nM // 3sn7.pdf (546) +3uh4 2.00 2012 7.96 IC50=0.011uM // 3uh2.pdf (XAV) +3uuo 2.11 2012 7.96 Ki=11nM // 3uuo.pdf (0CV) +3v5j 2.59 2012 7.96 IC50=10.9nM // 3v5j.pdf (0F2) +3vw9 1.47 2012 7.96 IC50=0.011uM // 3vw9.pdf (HPJ) +3w5e 2.30 2013 7.96 IC50=11nM // 3w5e.pdf (NVW) +4ap7 1.80 2012 7.96 Ki=0.011uM // 3zxz.pdf (F47) +4bcj 3.16 2013 7.96 Ki=11nM // 4bcf.pdf (T9N) +4g2j 2.40 2013 7.96 IC50=11nM // 4e90.pdf (0WF) +4j2t 3.20 2013 7.96 Kd=11nM // 4j2t.pdf (1HT) +4jbs 2.79 2013 7.96 IC50=11nM // 4jbs.pdf (P52) +4k3n 2.00 2013 7.96 Ki=11nM // 4k3n.pdf (1OT) +4m4q 2.50 2013 7.96 IC50=11nM // 4ln7.pdf (21A) +4m5u 2.20 2013 7.96 IC50=11nM // 4m5u.pdf (20F) +4ncg 2.58 2014 7.96 IC50=0.011uM // 4ncg.pdf (2KW) +4ngp 1.63 2014 7.96 Ki=10.97nM // 4ngp.pdf (J31) +4pp7 3.40 2014 7.96 IC50=11nM // 4pp7.pdf (2VX) +4q15 2.35 2016 7.96 IC50=11nM // 4q15.pdf (HFG) +4r59 1.65 2014 7.96 Ki=11nM // 4r59.pdf (3J3) +4r7m 2.85 2014 7.96 Kd=11nM // 4r5t.pdf (3MW) +4uff 1.55 2016 7.96 Ki=11nM // 4ufd.pdf (6V2) +4uvx 1.95 2015 7.96 IC50=11nM // 4uvl.pdf (H2W) +4uxb 3.22 2015 7.96 IC50=10.9nM // 4r5w.pdf (P34) +4y46 2.04 2015 7.96 IC50=11nM // 4y46.pdf (4F2) +4y79 2.10 2015 7.96 Ki=11nM // 4y76.pdf (4O6) +4y8c 2.70 2015 7.96 IC50=11nM // 4y86.pdf (49D) +4yhz 2.30 2016 7.96 Kd=11nM // 4yhp.pdf (12-mer) +4yt6 2.07 2015 7.96 Ki=11nM // 4yt6.pdf (4JY) +4yv8 2.00 2016 7.96 Ki=11nM // 4yv8.pdf (5-mer) +4zam 1.42 2016 7.96 Kd=0.011uM // 4zam.pdf (MA4) +5ajx 2.58 2015 7.96 IC50=0.011uM // 5ajv.pdf (FD9) +5ea7 2.85 2015 7.96 Kd=11nM // 5ea3.pdf (5NO) +5fao 3.01 2016 7.96 Kd=0.011uM // 5fa7.pdf (5VW) +5h0b 1.65 2017 7.96 IC50=11nM // 5h09.pdf (OOQ) +5jgd 3.10 2016 7.96 IC50=11nM // 5jga.pdf (6KD) +5ji6 2.15 2016 7.96 IC50=0.011uM // 5jhu.pdf (6KN) +5n84 2.30 2017 7.96 Kd=11nM // 5n7v.pdf (8Q5) +5o83 2.90 2017 7.96 IC50=0.011uM // 5o83.pdf (9NQ) +5qcl 2.11 2017 7.96 Ki=11nM // 5qck.pdf (BUY) +5ta2 1.48 2017 7.96 Kd=11nM // 5t9u.pdf (78X) +5u8f 1.34 2017 7.96 Ki=11nM // 5u69.pdf (82G) +5vc5 1.93 2017 7.96 Kd=11.0nM // 5v5y.pdf (96M) +5wqa 2.30 2017 7.96 IC50=11nM // 5wqa.pdf (J20) +5xv7 2.32 2018 7.96 IC50=11nM // 5xv7.pdf (EMH) +6chn 2.03 2018 7.96 Kd=11nM // 6chl.pdf (F1D) +6dhc 2.85 2018 7.96 Ki=10.9nM // 6dhc.pdf (GHJ) +6dvl 2.10 2018 7.96 IC50=11nM // 6dvl.pdf (HBG) +6eqm 1.35 2018 7.96 IC50=11nM // 6eqm.pdf (BUH) +6f1w 1.86 2019 7.96 IC50=11nM // 6f1w.pdf (CG5) +6fyv 2.46 2018 7.96 IC50=11nM // 6fyi.pdf (3NG) +6g93 1.67 2018 7.96 IC50=11nM // 6g8x.pdf (EU2) +6gl3 2.77 2018 7.96 IC50=11nM // 6gl3.pdf (EMW) +6h3k 2.48 2018 7.96 IC50=11nM // 6h3k.pdf (FMW) +6h4d 2.90 2019 7.96 Kd=0.011uM // 6h4d.pdf (GDP) +6htr 2.60 2019 7.96 IC50=11nM // 6htb.pdf (GQT) +6iiu 2.50 2018 7.96 Ki=11nM // 6iiu.pdf (A8X) +6nel 2.00 2019 7.96 IC50=11nM // 6nel.pdf (KKV) +3amv 2.10 1999 7.97 Ki=10.8nM // 3amv.pdf (BIN) +3fmr 2.89 2009 7.97 IC50=10.6nM // 3fmq.pdf (TN4) +3ldw 2.47 2010 7.97 Ki=10.7nM // 3ldw.pdf (ZOL) +4x1f 2.00 2015 7.97 Kd=10.8nM // 4x1f.pdf (3WF) +5ap1 2.05 2015 7.97 IC50=10.8nM // 5ap0.pdf (O38) +5ap5 2.80 2015 7.97 IC50=10.8nM // 5ap0.pdf (7RO) +5lxc 2.15 2016 7.97 IC50=10.8nM // 5lxc.pdf (7AA) +5zqr 1.75 2019 7.97 IC50=10.6nM // 5zqr.pdf (9H9) +6hhj 2.30 2019 7.97 Ki=10.7nM // 6hhj.pdf (G4H) +6itj 1.99 2019 7.97 IC50=10.8nM // 6itj.pdf (AXU) +4gto 2.15 2012 7.98 IC50=10.5nM // 4gtm.pdf (7TO) +5twl 2.42 2017 7.98 IC50=10.5nM // 5twl.pdf (H91) +1mf4 1.90 2003 7.99 Ki=10.2nM // 1mf4.pdf (5-mer) +3oyq 1.47 2011 7.99 Ki=10.3nM // 3oy0.pdf (OYQ) +4z07 2.50 2016 7.99 Kd=10.3nM // 4z07.pdf (PCG) +5n1s 1.30 2017 7.99 Ki=10.2nM // 5n1s.pdf (8GE) +5nxp 1.25 2018 7.99 Ki=10.2nM // 5nxg.pdf (9DH) +6mjw 2.41 2019 7.99 IC50=0.0102uM // 6mju.pdf (JUJ) +1a4k 2.40 1998 8.00 Kd=0.01uM // 1a4k.pdf (FRA) +1apw 1.80 1994 8.00 Ki=10nM // 1apw.pdf (5-mer) +1ayv 2.30 1998 8.00 Ki=10nM // 1ayv.pdf (IN6) +1b57 2.00 2000 8.00 Ki=0.01uM // 1b57.pdf (PGH) +1b5g 2.07 1998 8.00 Ki=10nM // 1b5g.pdf (0ZE) +1bzs 1.70 2000 8.00 IC50=10nM // 1bzs.pdf (BSI) +1dqn 1.75 2000 8.00 Ki=10nM // 1dqn.pdf (IMU) +1fkg 2.00 1994 8.00 Ki=10nM // 1fkg.pdf (SB3) +1fpp 2.75 1999 8.00 Kd=10nM // 1fpp.pdf (FPP) +1fvv 2.80 2001 8.00 IC50=10nM // 1fvv.pdf (107) +1g2a 1.75 2001 8.00 IC50=10nM // 1g2a.pdf (BB2) +1gaf 1.95 1996 8.00 Kd=10nM // 1gaf.pdf (NPE) +1gai 1.70 1996 8.00 Ki=10nM // 1gai.pdf (GAC) +1i5d 2.90 2001 8.00 Kd<0.010uM // 1i5d.pdf (128) +1nc6 1.90 2003 8.00 Ki=10nM // 1nc6.pdf (ABB) +1o46 2.00 2004 8.00 IC50=10nM // 1o46.pdf (903) +1qin 2.00 1999 8.00 Ki=10nM // 1qin.pdf (GIP) +1r0p 1.80 2003 8.00 Kd=10nM // 1r0p.pdf (KSA) +1rmz 1.34 2004 8.00 Kd=10nM // 1rmz.pdf (NGH) +1sm2 2.30 2004 8.00 Ki<10nM // 1sm2.pdf (STU) +1tkb 2.30 1994 8.00 Ki=10nM // 1tkb.pdf (N1T) +1tps 1.90 1995 8.00 IC50=10nM // 1tps.pdf (8-mer) +1utr NMR 1995 8.00 Kd=10nM // 1utr.pdf (PCB) +1vyg 2.40 2004 8.00 Kd=10nM // 1vyg.pdf (ACD) +1xws 1.80 2004 8.00 Kd=10nM // 1xws.pdf (BI1) +1ycm NMR 2005 8.00 Kd=10nM // 1ycm.pdf (NGH) +1yhs 2.15 2005 8.00 IC50=0.01uM // 1yhs.pdf (STU) +1ym2 2.05 2006 8.00 IC50=0.01uM // 1ym2.pdf (6-mer) +1ypg 1.80 2006 8.00 Ki=10nM // 1ypg.pdf (UIR) +1yw8 2.65 2006 8.00 IC50=10nM // 1yw8.pdf (A75) +1z3j NMR 2005 8.00 Kd=10nM // 1z3j.pdf (NGH) +2ama 1.90 2006 8.00 IC50=10nM // 2ama.pdf (DHT) +2e94 2.18 2007 8.00 Ki=0.01uM // 2e8t.pdf (364) +2hah 1.70 2007 8.00 Ki=10nM // 2hah.pdf (3TL) +2p4i 2.50 2007 8.00 IC50=10nM // 2p2h.pdf (MR9) +2r3j 1.65 2008 8.00 IC50=10nM // 2r3f.pdf (SCJ) +2r3m 1.70 2008 8.00 IC50=10nM // 2r3f.pdf (SCX) +2r6f 3.20 2008 8.00 Kd=10nM // 2r6f.pdf (ADP) +2vnt 2.20 2008 8.00 Ki=9.9nM // 2vnt.pdf (QGG) +2vwn 1.61 2009 8.00 Ki=10nM // 2vvc.pdf (H25) +2w1c 3.24 2009 8.00 IC50=0.01uM // 2w1c.pdf (L0C) +2wev 2.30 2009 8.00 IC50=0.01uM // 2wev.pdf (CK7) +2xbw 1.72 2010 8.00 Ki=10nM // 2xbv.pdf (455) +2ymt 1.80 2013 8.00 Kd~10nM // 2ymt.pdf (9-mer) +2z8e 1.99 2008 8.00 Kd=0.01uM // 2z8e.pdf (MES) +3b92 2.00 2007 8.00 Ki=10nM // 3b92.pdf (440) +3c9e 1.80 2008 8.00 Kd=10nM // 3c9e.pdf (E64) +3co9 2.10 2009 8.00 IC50=10nM // 3co9.pdf (3MS) +3cvk 2.31 2009 8.00 IC50=0.01uM // 3cvk.pdf (N34) +3cwj 2.40 2009 8.00 IC50=10nM // 3cwj.pdf (321) +3cyx 1.20 2008 8.00 Ki=10nM // 3cyw.pdf (ROC) +3d5m 2.20 2009 8.00 IC50=0.01uM // 3d28.pdf (4MS) +3dba 2.57 2008 8.00 Kd=10nM // 3dba.pdf (35G) +3dej 2.60 2008 8.00 IC50=10nM // 3deh.pdf (RXC) +3e92 2.00 2008 8.00 Ki=10nM // 3e92.pdf (G6A) +3fc1 2.40 2008 8.00 IC50=10nM // 3fc1.pdf (52P) +3fur 2.30 2009 8.00 Ki=10nM // 3fur.pdf (Z12) +3gkz 1.90 2009 8.00 Kd=10nM // 3gkz.pdf (B40) +3gur 2.50 2009 8.00 IC50=0.01uM // 3gur.pdf (BYG) +3gvu 2.05 2009 8.00 Kd=10nM // 3gvu.pdf (STI) +3gzn 3.00 2010 8.00 IC50=10nM // 3gzn.pdf (B39) +3hs4 1.10 2009 8.00 Ki=10nM // 3hs4.pdf (AZM) +3hx3 1.69 2009 8.00 Kd=10nM // 3hx3.pdf (RET) +3k97 1.95 2010 8.00 Ki=10nM // 3k97.pdf (4CD) +3l0e 2.30 2010 8.00 IC50=10nM // 3l0e.pdf (G58) +3l8x 2.40 2010 8.00 Kd=10nM // 3cg2.pdf (N4D) +3nga 2.71 2010 8.00 Kd=10nM // 3nga.pdf (3NG) +3oy0 1.60 2011 8.00 Ki=10.1nM // 3oy0.pdf (OY0) +3qd3 2.00 2011 8.00 IC50=10nM // 3qcq.pdf (3Q5) +3rey 3.31 2011 8.00 Kd=10nM // 3pwh.pdf (XAC) +3rwd 2.60 2012 8.00 IC50=9.9nM // 3rwc.pdf (11-mer) +3s7m 2.20 2011 8.00 IC50=0.01uM // 3s7l.pdf (532) +3sio 2.32 2011 8.00 Ki=10nM // 3sio.pdf (MLK) +3t0x 1.96 2012 8.00 Kd=10nM // 3t0v.pdf (DIW) +3zcl 1.40 2013 8.00 Ki=10.1nM // 3zbx.pdf (5TF) +4a6l 2.05 2012 8.00 Ki=10nM // 4a6l.pdf (P43) +4ap0 2.59 2012 8.00 Kd<10nM // 4ap0.pdf (G7X) +4axa 1.90 2012 8.00 IC50<10nM // 4axa.pdf (RKD) +4bxn 2.79 2013 8.00 Kd<10nM // 4a1z.pdf (6LX) +4d08 1.90 2014 8.00 IC50=10nM // 4d08.pdf (Q2T) +4dr9 1.90 2013 8.00 IC50=10nM // 3uwb.pdf (BB2) +4ehz 2.17 2012 8.00 Ki=10nM // 4ehz.pdf (JAK) +4f7l 2.90 2013 8.00 Kd=0.01uM // 4f6s.pdf (0SO) +4g8l 2.80 2012 8.00 Kd=10nM // 4g8l.pdf (25A) +4hcu 1.43 2012 8.00 IC50=0.01uM // 4hct.pdf (13L) +4ht0 1.60 2013 8.00 Kd=10nM // 4ht0.pdf (V50) +4jjf 2.20 2013 8.00 Ki=10nM // 4jjf.pdf (2-mer) +4jyu 1.80 2013 8.00 Ki=10nM // 4jyu.pdf (1OK) +4kfp 1.84 2013 8.00 IC50=10nM // 4kfp.pdf (1R7) +4knm 1.90 2013 8.00 Kd=10.0nM // 4kni.pdf (E1E) +4l4m 2.44 2014 8.00 IC50=0.01uM // 4l4l.pdf (1XD) +4lp0 1.95 2013 8.00 IC50<0.01uM // 4lp0.pdf (1YM) +4lpb 1.75 2013 8.00 IC50<0.01uM // 4lp0.pdf (1YP) +4lv2 1.65 2014 8.00 Ki=0.01uM // 4lv0.pdf (N95) +4mb9 1.85 2013 8.00 IC50=10nM // 4mb9.pdf (28F) +4mo8 1.85 2013 8.00 Ki=10.1nM // 4mo8.pdf (2VQ) +4o2c 1.80 2014 8.00 Kd=10nM // 4o2c.pdf (10-mer) +4o2e 1.98 2014 8.00 IC50=10nM // 4o2c.pdf (9-mer) +4o9v 1.90 2014 8.00 Ki=10nM // 4o97.pdf (NT4) +4poh 2.30 2014 8.00 Kd=10nM // 4poh.pdf (2VR) +4pzh 1.06 2015 8.00 Kd<10nM // 4pyx.pdf (V13) +4qg7 1.67 2014 8.00 IC50=10nM // 4qg7.pdf (32K) +4qmt 1.50 2015 8.00 IC50=0.010uM // 4qml.pdf (H1N) +4twt 2.85 2015 8.00 Kd=10nM // 4twt.pdf (12-mer) +4u45 2.58 2014 8.00 IC50=0.01uM // 4u43.pdf (3DC) +4ue1 1.45 2016 8.00 Kd=9.9nM // 4ud7.pdf (16-mer) +4ufu 2.10 2016 8.00 IC50=10nM // 4ufu.pdf (2ZI) +4ujb 1.95 2016 8.00 Ki=10nM // 4uj1.pdf (8BQ) +4x6i 1.87 2015 8.00 Ki=10nM // 4x6h.pdf (3Y1) +4yff 3.07 2015 8.00 IC50<10nM // 4yff.pdf (4CV) +4ykn 2.90 2015 8.00 IC50=10nM // 4ykn.pdf (4EL) +4zjj 2.20 2015 8.00 Kd=9.9nM // 4zji.pdf (4OR) +4zt2 2.70 2016 8.00 IC50<10nM // 4zt2.pdf (4RP) +4zt3 2.80 2016 8.00 IC50<10nM // 4zt2.pdf (4RQ) +4zt4 2.30 2016 8.00 IC50<10nM // 4zt2.pdf (4RO) +4zt5 2.35 2016 8.00 IC50<10nM // 4zt2.pdf (4RN) +4zt6 2.25 2016 8.00 IC50<10nM // 4zt2.pdf (4RD) +4zt7 2.40 2016 8.00 IC50<10nM // 4zt2.pdf (4RC) +4zx0 1.60 2015 8.00 Ki=10nM // 4zwx.pdf (5L2) +5a5d 1.74 2016 8.00 Kd<10nM // 5a5d.pdf (5LC) +5bml 2.95 2015 8.00 Ki=10nM // 4yvc.pdf (4TW) +5ceh 3.14 2016 8.00 IC50=10nM // 5ceh.pdf (50P) +5czb 1.96 2016 8.00 IC50=0.0099uM // 5czb.pdf (55W) +5dsx 2.41 2016 8.00 IC50=10nM // 5drt.pdf (5EW) +5eqy 2.50 2016 8.00 Kd=10nM // 5eqe.pdf (5RA) +5fap 2.70 2016 8.00 Kd=0.01uM // 5fa7.pdf (602) +5ftq 1.70 2016 8.00 IC50=0.010uM // 5fto.pdf (U4W) +5hex 2.73 2016 8.00 IC50=0.010uM // 5hex.pdf (604) +5hx6 2.23 2016 8.00 IC50=10nM // 5hx6.pdf (65U) +5lj0 1.82 2016 8.00 IC50=10nM // 5lj0.pdf (6XX) +5ml5 1.90 2017 8.00 IC50=10nM // 5ml5.pdf (1VI) +5mra 3.74 2017 8.00 Kd=10nM // 5mra.pdf (DM2) +5nwd 1.45 2018 8.00 IC50=10nM // 5nsx.pdf (9C8) +5o22 2.10 2018 8.00 Kd=10nM // 5o22.pdf (C3R) +5o7e 1.87 2018 8.00 IC50=0.010uM // 5o7e.pdf (9NB) +5ows 1.80 2018 8.00 IC50=10nM // 5nsx.pdf (KC8) +5t4f 1.90 2016 8.00 IC50=10nM // 5t4b.pdf (75M) +5trs 3.08 2017 8.00 IC50=0.010uM // 5tho.pdf (7HZ) +5w0q 1.70 2018 8.00 IC50=10nM // 5w0f.pdf (9U7) +5w85 2.25 2017 8.00 IC50=10nM // 5w84.pdf (9YS) +5web 2.25 2018 8.00 Ki=0.01uM // 5w44.pdf (KU5) +5wfz 2.35 2017 8.00 Ki<0.01uM // 5w3i.pdf (KU0) +5zw6 2.05 2018 8.00 Kd=10nM // 5zw6.pdf (6-mer) +6df7 2.00 2018 8.00 IC50=0.010uM // 6df4.pdf (G9V) +6eq8 2.19 2018 8.00 Kd=0.010uM // 6epy.pdf (BQZ) +6fkq 3.07 2018 8.00 Kd=10nM // 5z5k.pdf (19-mer) +6g9s 2.00 2019 8.00 IC50=0.01uM // 6g9f.pdf (ET5) +6gn1 2.60 2018 8.00 IC50=10nM // 6gn1.pdf (F4N) +6htd 3.00 2019 8.00 IC50=10nM // 6htb.pdf (GQH) +6i8b 1.76 2018 8.00 Kd=9.9nM // 6i8b.pdf (H7T) +6ib2 2.10 2019 8.00 IC50=10nM // 6ib0.pdf (862) +6iqg 3.00 2019 8.00 Kd=10nM // 6iqg.pdf (18-mer) +6n4e 1.65 2019 8.00 IC50=9.9nM // 6n4e.pdf (KCD) +6oqn 1.70 2019 8.00 IC50=0.01uM // 6o6f.pdf (N0P) +6pyu 2.54 2019 8.00 IC50=10nM // 6pyr.pdf (P5V) +6rmf 1.51 2019 8.00 IC50=0.01uM // 6rmf.pdf (K9B) +6udx 1.70 2019 8.00 IC50=10nM // 6ud2.pdf (Q57) +6uwv 1.47 2019 8.00 IC50=0.01uM // 6uvp.pdf (QK7) +8abp 1.49 1991 8.00 Kd=0.010uM // 8abp.pdf (GLA/GLB) +9abp 1.97 1992 8.00 Kd=0.01uM // 9abp.pdf (GLA/GLB) +1m5b 1.85 2002 8.01 IC50=9.7nM // 1m5b.pdf (BN1) +1v7a 2.50 2004 8.01 Ki=9.8nM // 1v7a.pdf (FRC) +2cc7 1.80 2006 8.01 Kd=9.88nM // 2cc7.pdf (LUM) +2pj1 1.64 2008 8.01 IC50=9.7nM // 2piy.pdf (578) +3p44 2.20 2011 8.01 Ki=9.7nM // 3p3h.pdf (067) +3vje 2.12 2012 8.01 Kd=9.7nM // 3vjc.pdf (ZGA) +4muw 2.64 2013 8.01 IC50=9.7nM // 4muw.pdf (2F4) +4xg6 2.40 2015 8.01 IC50=9.7nM // 4xg3.pdf (X6G) +4zyq 2.60 2016 8.01 Ki=0.0097uM // 4zw3.pdf (4U6) +5f95 2.53 2016 8.01 IC50=9.8nM // 5f94.pdf (3UP) +5g10 1.71 2016 8.01 IC50=9.7nM // 5g10.pdf (6DK) +5ntk 1.90 2017 8.01 IC50=9.7nM // 5nti.pdf (99N) +6gzd 2.28 2018 8.01 Kd=9.8nM // 6gzd.pdf (LCI) +6q8a 2.11 2019 8.01 Ki=9.8nM // 6hb5.pdf (HQ5) +1b7h 2.00 1998 8.02 Kd=0.0095uM // 1b7h.pdf (3-mer) +2cet 1.97 2006 8.02 Kd=9.6nM // 2cet.pdf (PGI) +2zdt 2.00 2008 8.02 IC50=9.6nM // 2zdt.pdf (46C) +3iit 1.80 2010 8.02 IC50=9.5nM // 3iit.pdf (D14) +3n4c 1.90 2011 8.02 IC50=9.5nM // 3n4c.pdf (EF3) +3v49 1.70 2012 8.02 IC50=9.6nM // 3v49.pdf (PK0) +4n00 1.80 2014 8.02 IC50=9.5nM // 4n00.pdf (2EX) +4uye 1.65 2014 8.02 Kd=9.54nM // 4uyd.pdf (9F9) +4yes 1.50 2015 8.02 Ki=9.6nM // 4yes.pdf (45S) +5q1a 2.00 2017 8.02 IC50=0.0096uM // 5q0i.pdf (9N4) +5v5n 2.01 2017 8.02 IC50=9.5nM // 5v5n.pdf (EDH) +6ay3 1.39 2018 8.02 IC50=9.5nM // 5w0e.pdf (C3J) +6fii 2.41 2018 8.02 Kd=9.5nM // 6fii.pdf (SG9) +1z6j 2.00 2005 8.03 IC50=0.0094uM // 1z6j.pdf (PY3) +4elf 2.30 2013 8.03 Ki=9.4nM // 4elb.pdf (35I) +4x5y 1.59 2015 8.03 Kd=9.3nM // 4x5y.pdf (3XW) +5e2k 1.40 2016 8.03 Ki=9.3nM // 5e28.pdf (BX4) +5t4h 2.61 2016 8.03 IC50=9.31nM // 5t4b.pdf (75J) +5uwl 2.55 2017 8.03 IC50=9.4nM // 5uwk.pdf (8OJ) +6bfn 2.26 2017 8.03 IC50=9.3nM // 6bfn.pdf (DL1) +6do3 2.17 2018 8.03 IC50=0.0094uM // 6do3.pdf (7-mer) +1mpa 2.60 1997 8.04 Kd=9.1nM // 1mpa.pdf (9-mer) +1rhj 2.20 2004 8.04 IC50=9.17nM // 1rhj.pdf (PZN) +2mpa 2.60 1999 8.04 Kd=9.1nM // 2mpa.pdf (9-mer) +3at3 2.60 2011 8.04 IC50=9.2nM // 3at3.pdf (ATK) +3vzv 2.80 2013 8.04 IC50=9.2nM // 3vzv.pdf (VZV) +4gtm 2.20 2012 8.04 IC50=9.2nM // 4gtm.pdf (7TM) +4m2u 2.00 2013 8.04 Ki=9.1nM // 4m2r.pdf (ETS) +4q1f 2.10 2014 8.04 Ki=9.2nM // 4q18.pdf (2XN) +4zy0 2.20 2016 8.04 Ki=0.0091uM // 4zw3.pdf (4TM) +4zz2 1.45 2015 8.04 Ki=9.1nM // 4zz1.pdf (3YG) +5k1i 2.61 2016 8.04 IC50=9.2nM // 5k1i.pdf (6PT) +5lce 1.39 2017 8.04 Ki=9.2nM // 5jfd.pdf (6TH) +5t3n 2.40 2016 8.04 Kd=9.1nM // 5k8s.pdf (75G) +5tmn 1.60 1989 8.04 Ki=9.1nM // 5tmn.pdf (0PJ) +5uhi 3.20 2017 8.04 Kd=0.0092uM // 5ufo.pdf (8A4) +5w6e 1.90 2018 8.04 IC50=9.1nM // 5w6e.pdf (0NY) +5yy9 2.65 2018 8.04 Kd=9.1nM // 5yy9.pdf (13-mer) +6i0b 2.38 2019 8.04 IC50=9.1nM // 5nuu.pdf (9A5) +6k04 1.25 2019 8.04 Ki=9.1nM // 6k04.pdf (CQF) +1hih 2.20 1995 8.05 Ki=9nM // 1hih.pdf (C20) +1hrn 1.80 1995 8.05 IC50=9nM // 1hrn.pdf (03D) +1jjt 1.80 2001 8.05 IC50=9nM // 1jjt.pdf (BDS) +1ke7 2.00 2002 8.05 IC50=8.9nM // 1ke7.pdf (LS3) +1lqd 2.70 2003 8.05 Ki=9nM // 1lqd.pdf (CMI) +1o42 1.70 2004 8.05 IC50=9nM // 1o42.pdf (843) +1ong 1.10 2003 8.05 IC50=9nM // 1ong.pdf (WY4) +1qj1 2.00 2000 8.05 IC50=9nM // 1qj1.pdf (166) +1sjh 2.25 2004 8.05 Kd=9nM // 1sje.pdf (13-mer) +1vyf 1.85 2004 8.05 Kd=9nM // 1vyf.pdf (OLA) +1x7r 2.00 2005 8.05 IC50=9nM // 1x7r.pdf (GEN) +2b9a 1.54 2005 8.05 Kd=9nM // 2b9a.pdf (FBC) +2bqv 2.10 2005 8.05 Ki=9nM // 2bqv.pdf (A1A) +2i0h 2.00 2006 8.05 IC50=9nM // 2i0h.pdf (222) +2iw9 2.00 2006 8.05 IC50=8.9nM // 2iw9.pdf (4SP) +2jjk 2.00 2008 8.05 IC50=9nM // 2jjk.pdf (R15) +2jkh 1.25 2009 8.05 Ki=9nM // 2jkh.pdf (BI7) +2no3 3.20 2007 8.05 IC50=9nM // 2no3.pdf (859) +2wxh 1.90 2010 8.05 IC50=9nM // 2wxf.pdf (ZZO) +2xc4 1.67 2010 8.05 Ki=9nM // 2xbv.pdf (IVK) +2xcg 1.90 2010 8.05 Kd=9nM // 2xcg.pdf (XCG) +2xm9 2.50 2011 8.05 IC50=0.009uM // 2xbj.pdf (LWH) +2xxt 1.90 2011 8.05 Kd=9.0nM // 2xxt.pdf (KAI) +2y80 1.90 2011 8.05 Ki=9nM // 2y7z.pdf (439) +2z60 1.95 2007 8.05 IC50=9nM // 2qoh.pdf (P3Y) +2zv9 2.76 2008 8.05 IC50=9nM // 2zv8.pdf (PP2) +3ag9 2.00 2010 8.05 Ki=9nM // 3ag9.pdf (A02) +3cd8 2.00 2008 8.05 IC50=9nM // 3ccn.pdf (L5G) +3emg 2.60 2008 8.05 Ki=9nM // 3emg.pdf (685) +3ens 2.30 2008 8.05 IC50=8.9nM // 3ens.pdf (ENS) +3eqy 1.63 2009 8.05 Kd=8.9nM // 3eqs.pdf (12-mer) +3ml2 1.80 2011 8.05 Ki=9nM // 3ml2.pdf (SU0) +3mwu 1.98 2010 8.05 IC50=9nM // 3mwu.pdf (BK3) +3nnw 1.89 2010 8.05 IC50=9nM // 3nnu.pdf (EDD) +3ot8 1.65 2010 8.05 IC50=9nM // 3ot8.pdf (MI5) +3oys 1.54 2011 8.05 Ki=9nM // 3oy0.pdf (OYS) +3qkl 1.90 2011 8.05 IC50=9nM // 3qkk.pdf (SMR) +3txo 2.05 2011 8.05 IC50=9nM // 3txo.pdf (07U) +3u8l 2.32 2011 8.05 Ki=8.9nM // 3u8j.pdf (09Q) +4a4o 2.70 2012 8.05 IC50=0.009uM // 4a4l.pdf (664) +4aa4 2.30 2012 8.05 IC50=9.0nM // 4a9y.pdf (QC0) +4b8y 1.90 2012 8.05 Kd=9nM // 4b8y.pdf (6-mer) +4bcc 1.65 2013 8.05 IC50=9nM // 4bcb.pdf (JKT) +4byi 2.60 2013 8.05 IC50=9nM // 4byi.pdf (FH3) +4hdb 1.49 2013 8.05 Ki=8.9nM // 4hdb.pdf (G52) +4mk9 2.05 2013 8.05 IC50=9nM // 4mk7.pdf (28R) +4o4g 2.71 2014 8.05 Ki=9nM // 4o44.pdf (2RT) +4ogv 2.20 2014 8.05 IC50=9.0nM // 4occ.pdf (2U7) +4oth 1.80 2014 8.05 IC50=9nM // 4otg.pdf (DRN) +4q19 2.09 2014 8.05 Ki=8.9nM // 4q18.pdf (2XL) +4qhp 1.60 2014 8.05 Ki=9.0nM // 4qhp.pdf (32Q/32R) +4rfd 1.63 2015 8.05 Ki=8.9nM // 4rfc.pdf (3O5) +4urm 2.94 2014 8.05 IC50=9nM // 4url.pdf (XAM) +4wmc 2.30 2014 8.05 Kd=9nM // 4wm9.pdf (NXL) +4x7l 1.90 2015 8.05 IC50=9nM // 4x7h.pdf (3Z4) +4y8d 2.10 2015 8.05 Kd=0.0089uM // 4y8d.pdf (49J) +4yqh 2.31 2015 8.05 IC50=0.009uM // 4yqh.pdf (4F7) +4zhm 1.90 2015 8.05 Ki=0.009uM // 4zhl.pdf (10-mer) +4zyy 1.85 2016 8.05 Ki=9nM // 4zyt.pdf (3YC) +5abg 2.00 2015 8.05 Ki=9nM // 5abe.pdf (V0N) +5cxa 1.30 2016 8.05 Kd=9nM // 5cxa.pdf (55L) +5ece 2.20 2015 8.05 IC50=9nM // 5ece.pdf (5N2) +5fxs 1.90 2016 8.05 IC50=0.009uM // 5fxq.pdf (OZN) +5i9z 1.70 2016 8.05 Kd=9nM // 5i9v.pdf (627) +5iha 1.96 2016 8.05 IC50=0.009uM // 5ih8.pdf (6BE) +5j87 1.59 2017 8.05 Ki=8.9nM // 5j87.pdf (N42) +5k5n 2.20 2016 8.05 IC50=9nM // 5k5n.pdf (6QH) +5kq5 3.41 2016 8.05 Kd=9.0nM // 5kq5.pdf (STU) +5ld8 2.13 2016 8.05 Kd=9nM // 5ld8.pdf (6U5) +5ni5 2.30 2018 8.05 IC50=0.009uM // 5ni5.pdf (8YB) +5o45 0.99 2017 8.05 IC50=9nM // 5o45.pdf (15-mer) +5oci 1.62 2018 8.05 Kd=9.0nM // 5lny.pdf (9R8) +5q15 1.90 2017 8.05 IC50=0.0089uM // 5q0i.pdf (9MP) +5upe 1.93 2017 8.05 Ki=9nM // 5upe.pdf (8HY) +5w7u 2.20 2017 8.05 Ki=0.009uM // 5w3i.pdf (GY8) +5xvg 2.10 2018 8.05 Ki=0.009uM // 5xva.pdf (8FX) +6b2q 2.88 2018 8.05 Ki=9nM // 6b2p.pdf (CJJ) +6bxy 1.82 2018 8.05 Kd=9nM // 6bxy.pdf (EEV) +6chl 2.20 2018 8.05 Kd=9.0nM // 6chl.pdf (EXJ) +6d56 1.68 2018 8.05 Kd=0.009uM // 6d55.pdf (FVM) +6e4t 3.40 2018 8.05 Kd=8.96nM // 6e4t.pdf (HTV) +6esn 1.84 2018 8.05 IC50=0.009uM // 5ni5.pdf (BWE) +6ety 1.68 2018 8.05 IC50=8.9nM // 6ety.pdf (BXK) +6gxe 1.30 2019 8.05 Ki=9nM // 6gxe.pdf (FFH) +6i5i 1.60 2019 8.05 IC50=9nM // 6i5h.pdf (H3E) +6ocu 2.77 2019 8.05 IC50=9nM // 6oco.pdf (M5V) +6ooz 2.80 2019 8.05 Kd=9nM // 6ooy.pdf (A6Y) +1iwq 2.00 2003 8.06 Kd=8.8nM // 1iwq.pdf (19-mer) +1zgb 2.30 2005 8.06 IC50=8.8nM // 1zgb.pdf (A1E) +2qu5 2.95 2007 8.06 Ki=8.7nM // 2qu5.pdf (276) +3dbu 1.70 2009 8.06 Ki=8.8nM // 3d8w.pdf (D8W) +3hiw 1.80 2009 8.06 Ki=8.7nM // 3hio.pdf (C2X) +3ovz 2.02 2010 8.06 IC50=8.7nM // 3ovx.pdf (O96) +4avt 3.20 2013 8.06 Kd=0.0088uM // 4avt.pdf (GHE) +4fab 2.70 1990 8.06 Kd=8.8nM // 4fab.pdf (FLU) +4i5m 1.80 2013 8.06 IC50=8.8nM // 4i5m.pdf (R78) +5ea5 3.05 2015 8.06 Kd=8.7nM // 5ea3.pdf (TM3) +5q0n 2.40 2017 8.06 IC50=0.0087uM // 5q0i.pdf (9L4) +6a3n 2.60 2019 8.06 IC50=8.7nM // 6a3n.pdf (9Q9) +6evr 1.50 2018 8.06 Ki=8.8nM // 6evr.pdf (BZW) +6kqi 3.25 2019 8.06 Kd=8.7nM // 6kqi.pdf (9GF) +6pl2 2.59 2019 8.06 Kd=8.74nM // 6pl2.pdf (OOM) +1dva 3.00 2000 8.07 Kd=8.5nM // 1dva.pdf (19-mer) +1gni 2.40 2002 8.07 Kd=8.5nM // 1gni.pdf (OLA) +1jtq 2.50 2001 8.07 Ki=8.5nM // 1jtq.pdf (LY3) +1wxz 2.80 2005 8.07 IC50=8.6nM // 1wxz.pdf (FRL) +2jbo 3.10 2007 8.07 IC50=8.5nM // 2jbo.pdf (P4O) +2jbp 3.31 2007 8.07 IC50=8.5nM // 2jbo.pdf (P4O) +3ant 2.40 2011 8.07 IC50=8.5nM // 3ans.pdf (S82) +3jwr 2.99 2009 8.07 Ki=8.5nM // 3jwq.pdf (IBM) +3l9n 2.00 2011 8.07 IC50=8.6nM // 3l9l.pdf (L9N) +3oxz 2.20 2010 8.07 IC50=8.6nM // 3oxz.pdf (0LI) +3r2y 3.00 2011 8.07 IC50=8.5nM // 3r2y.pdf (P4O) +3v8w 2.27 2012 8.07 IC50=8.6nM // 3v5j.pdf (0G2) +3vbd 1.05 2012 8.07 Ki=8.6nM // 3v7x.pdf (0FZ) +4exg 1.80 2012 8.07 IC50=8.5nM // 4ewo.pdf (916) +4um9 2.50 2014 8.07 Kd=8.5nM // 4um8.pdf (13-mer) +5aa8 1.86 2016 8.07 Ki=8.6nM // 5a9u.pdf (5P8) +5jfu 1.70 2016 8.07 Ki=8.5nM // 5jfp.pdf (6KQ) +6nvg 1.99 2019 8.07 IC50=8.5nM // 6nvg.pdf (XL8) +6qg4 2.30 2019 8.07 IC50=8.6nM // 6qft.pdf (J0E) +6s89 2.70 2019 8.07 IC50=8.6nM // 6hve.pdf (L0Q) +6s8a 2.60 2019 8.07 IC50=8.5nM // 6hve.pdf (L0N) +1siv 2.50 1994 8.08 Ki=8.4nM // 1siv.pdf (PSI) +2q70 1.95 2007 8.08 Ki=8.3nM // 2q70.pdf (DC8) +3fmz 2.90 2009 8.08 Ki=8.3nM // 3fmz.pdf (2T1) +3ifl 1.50 2009 8.08 Kd=8.4nM // 3ifl.pdf (7-mer) +3k39 2.54 2010 8.08 Ki=8.3nM // 3k37.pdf (BCZ) +3lil 1.80 2010 8.08 Ki=8.3nM // 3lik.pdf (EEA) +3wd9 2.50 2013 8.08 IC50=8.3nM // 3wd9.pdf (QPC) +4edz 2.00 2012 8.08 IC50=8.26nM // 4ec0.pdf (0O5) +4hzz 1.60 2013 8.08 IC50=8.31nM // 4hzw.pdf (G39) +4mf0 2.67 2013 8.08 Ki=8.4nM // 4mf0.pdf (29Z) +4qlu 2.80 2014 8.08 IC50=8.3nM // 4qlq.pdf (38X) +4wxi 2.60 2015 8.08 Ki=8.4nM // 4wxi.pdf (3VM) +5q1c 2.30 2017 8.08 IC50=0.0084uM // 5q0i.pdf (9NA) +6do1 2.90 2019 8.08 Ki=8.32nM // 6do1.pdf (8-mer) +6fiv 1.90 1998 8.08 Ki=8.3nM // 6fiv.pdf (3TL) +1acj 2.80 1994 8.09 IC50=8.2nM // 1acj.pdf (THA) +1lhf 2.40 1996 8.09 Ki=8.1nM // 1lhf.pdf (DI4) +2pj0 1.65 2008 8.09 IC50=8.1nM // 2piy.pdf (922) +2rkg 1.80 2008 8.09 Ki=8.2nM // 2rkf.pdf (AB1) +2yfx 1.70 2011 8.09 Ki=8.2nM // 2yfx.pdf (VGH) +3hub 2.25 2010 8.09 Kd=8.2nM // 3hub.pdf (469) +3kqe 2.35 2010 8.09 Ki=8.1nM // 3ffg.pdf (LGM) +3oe6 3.20 2010 8.09 Ki=8.2nM // 3odu.pdf (ITD) +3s2a 2.55 2011 8.09 IC50=8.1nM // 3s2a.pdf (2NQ) +3tu7 2.49 2011 8.09 Ki=8.17nM // 3tu7.pdf (0BM) +4elh 2.10 2013 8.09 Ki=8.2nM // 4elb.pdf (53I/53J) +4his 1.20 2013 8.09 Kd=8.1nM // 4hiq.pdf (3MI) +4kzc 3.25 2013 8.09 IC50=8.2nM // 4kz0.pdf (1UK) +4loy 1.77 2014 8.09 Ki=8.1nM // 4loy.pdf (6XS) +5cf6 2.50 2015 8.09 IC50=8.2nM // 5cf4.pdf (50O) +5n6s 2.10 2017 8.09 Ki=8.2nM // 5n6s.pdf (8P5) +5tv3 2.90 2017 8.09 Ki=8.2nM // 5tt3.pdf (7L3) +5two 1.93 2017 8.09 Ki=8.06nM // 5two.pdf (7MV) +6b59 1.64 2018 8.09 Ki=8.2nM // 6b59.pdf (CQS) +6n4t 1.95 2019 8.09 IC50=8.1nM // 6n4t.pdf (KD7) +1dbk 3.00 1994 8.10 IC50=8nM // 1dbk.pdf (ANO) +1erb 1.90 1994 8.10 Kd=8nM // 1erb.pdf (ETR) +1fzj 1.90 2001 8.10 Kd=8nM // 1fzj.pdf (8-mer) +1ghy 1.85 2002 8.10 Ki=0.008uM // 1ghy.pdf (121) +1l6m 2.40 2003 8.10 Kd=7.9nM // 1l6m.pdf (DBH) +1ody 2.00 1999 8.10 Ki=8nM // 1ody.pdf (LP1) +1p4r 2.55 2004 8.10 Ki=8nM // 1p4r.pdf (354) +1pq6 2.40 2003 8.10 IC50=7.94nM // 1pq6.pdf (965) +1qj7 2.20 2000 8.10 IC50=8nM // 1qj7.pdf (GR1) +1rhr 3.00 2004 8.10 IC50=7.95nM // 1rhr.pdf (CNE) +1rt1 2.55 1997 8.10 IC50=8nM // 1rt1.pdf (MKC) +1stc 2.30 1998 8.10 Ki=8nM // 1stc.pdf (STU) +1uk0 3.00 2004 8.10 IC50=8nM // 1uk0.pdf (FRM) +1xud 1.80 2005 8.10 IC50=8nM // 1xud.pdf (PB4) +1ype 1.81 2006 8.10 Ki=8nM // 1ype.pdf (UIP) +1zxc 2.28 2005 8.10 IC50=8nM // 1zxc.pdf (IH6) +2a5u 2.70 2005 8.10 IC50=0.008uM // 2a5u.pdf (QYT) +2b52 1.88 2005 8.10 IC50=8nM // 2b52.pdf (D42) +2cf8 1.30 2006 8.10 Ki=0.008uM // 2cf8.pdf (ESH) +2e9u 2.00 2008 8.10 Ki=7.94nM // 2e9u.pdf (A25) +2hiw 2.20 2006 8.10 IC50=8nM // 2hiw.pdf (7MP) +2iog 1.60 2007 8.10 IC50=8nM // 2iog.pdf (IOG) +2pvj 1.70 2008 8.10 Ki=8nM // 2pvh.pdf (P44) +2qk5 2.20 2008 8.10 IC50=8nM // 2qk5.pdf (CS5) +2ql5 2.34 2007 8.10 Ki=8nM // 2ql5.pdf (5-mer) +2qp8 1.50 2008 8.10 IC50=8nM // 2qk5.pdf (SC7) +2qzl 1.80 2008 8.10 IC50=8nM // 2qzl.pdf (IXS) +2rcw 2.80 2008 8.10 Ki=8nM // 2rcw.pdf (AAI) +2vvu 2.30 2009 8.10 Ki=8nM // 2vvc.pdf (H22) +2wpa 2.51 2010 8.10 IC50=8nM // 2wpa.pdf (889) +3at4 2.20 2011 8.10 IC50=8.0nM // 3at3.pdf (CCK) +3caj 1.80 2008 8.10 Ki=8nM // 3caj.pdf (EZL) +3ccc 2.71 2008 8.10 IC50=8nM // 3ccb.pdf (7AC) +3f15 1.70 2008 8.10 Kd=7.88nM // 3f15.pdf (HS1) +3ion 2.40 2010 8.10 IC50=8nM // 3ion.pdf (8H1) +3ith 2.80 2010 8.10 Ki=8nM // 3isn.pdf (EDM) +3jzs 1.78 2009 8.10 IC50=8nM // 3jzo.pdf (12-mer) +3kr8 2.10 2009 8.10 Kd=8nM // 3kr8.pdf (XAV) +3l58 1.80 2010 8.10 IC50=8nM // 3l58.pdf (CS5) +3l8v 2.40 2010 8.10 IC50=8nM // 3l8v.pdf (L8V) +3l9h 2.00 2010 8.10 IC50=8nM // 3l9h.pdf (EMQ) +3lox 2.65 2011 8.10 Ki=8nM // 3lox.pdf (MCX) +3lxs 1.50 2010 8.10 IC50=8nM // 3lxs.pdf (4MC) +3nal 2.65 2010 8.10 Kd=8nM // 3nal.pdf (DBK) +3nx7 1.80 2010 8.10 Kd=7.88nM // 3lk8.pdf (NHK) +3qai 2.70 2012 8.10 IC50=8.0nM // 3qai.pdf (XNN) +3skg 2.88 2011 8.10 IC50=8nM // 3skf.pdf (PB8) +3tyv 1.65 2012 8.10 IC50=0.008uM // 3tyv.pdf (HI3) +3vw7 2.20 2012 8.10 Ki=8nM // 3vw7.pdf (VPX) +4bid 2.80 2013 8.10 IC50=7.94nM // 4bf2.pdf (IE8) +4d0x 1.82 2014 8.10 IC50=0.008uM // 4d0w.pdf (953) +4e90 2.50 2013 8.10 IC50=8nM // 4e90.pdf (7RG) +4eg5 3.10 2012 8.10 IC50=8nM // 4eg1.pdf (0OU) +4eqc 2.01 2013 8.10 IC50=8nM // 4eqc.pdf (XR1) +4frk 2.10 2012 8.10 IC50=8nM // 4fri.pdf (DWD) +4hai 2.55 2012 8.10 IC50=7.9nM // 4hai.pdf (I23) +4hgl 2.40 2012 8.10 IC50=8nM // 4hgl.pdf (0YO) +4i1c 2.00 2013 8.10 IC50=0.008uM // 4i0d.pdf (1BE) +4i9i 2.40 2013 8.10 IC50=0.008uM // 4i9i.pdf (1DY) +4jq8 2.83 2013 8.10 IC50=8nM // 4jq7.pdf (KJ8) +4nwm 2.03 2014 8.10 IC50=8nM // 4nwm.pdf (2P5) +4oq3 2.30 2014 8.10 IC50=8nM // 4oq3.pdf (2V8) +4p10 2.00 2014 8.10 IC50=8nM // 4p10.pdf (2B8) +4pms 2.80 2014 8.10 Kd=7.9nM // 4pmm.pdf (31X) +4poj 2.00 2014 8.10 Kd=8nM // 4poh.pdf (2VP) +4r74 1.93 2015 8.10 Kd=8nM // 4r73.pdf (F6P) +4rwl 2.19 2015 8.10 Kd=8nM // 4rwj.pdf (3ZC) +4ryg 2.65 2015 8.10 IC50=0.008uM // 4ryc.pdf (3ZJ) +4u44 2.43 2014 8.10 IC50=8nM // 4u43.pdf (3D9) +4wf2 2.31 2014 8.10 Kd=8.03nM // 4wf2.pdf (BTX) +4wht 2.22 2014 8.10 Kd=7.9nM // 4wht.pdf (12-mer) +4why 2.62 2014 8.10 Kd=7.9nM // 4wht.pdf (12-mer) +4wke 1.62 2014 8.10 Kd=8nM // 4wk7.pdf (3PU) +4wnp 1.88 2015 8.10 IC50=8nM // 4wno.pdf (3RJ) +4xy2 2.03 2015 8.10 IC50=8nM // 4xy2.pdf (490) +4zxx 2.60 2015 8.10 Ki=8nM // 4zxx.pdf (4T0) +4zyi 1.67 2015 8.10 IC50=0.008uM // 4zyf.pdf (4TH) +5a6b 1.77 2015 8.10 Ki=7.9nM // 5a69.pdf (OAN) +5ar8 2.79 2015 8.10 IC50=7.9nM // 5ar3.pdf (XYW) +5ax9 2.40 2016 8.10 IC50=8nM // 5ax9.pdf (4KT) +5ei8 2.17 2016 8.10 IC50=0.008uM // 5eh0.pdf (5OE) +5enk 2.11 2016 8.10 IC50=8nM // 5enk.pdf (5QV) +5i3x 1.85 2016 8.10 Kd=8nM // 5i3v.pdf (68J) +5jyy 2.10 2016 8.10 IC50=8nM // 5jyy.pdf (6PY) +5lck 1.89 2016 8.10 IC50=0.008uM // 5lcj.pdf (6TT) +5m7u 2.30 2017 8.10 Ki=8nM // 5m7s.pdf (XHA) +5ml8 2.60 2017 8.10 Kd=8nM // 5ml2.pdf (V98) +5mqv 2.15 2017 8.10 IC50=8nM // 5ml5.pdf (D5Q) +5q0m 2.20 2017 8.10 IC50=0.0079uM // 5q0i.pdf (9L1) +5t2g 2.55 2017 8.10 IC50=7.9nM // 5t23.pdf (74K) +5tzc 2.36 2017 8.10 IC50=0.008uM // 5tz3.pdf (7OJ) +5ug9 1.33 2017 8.10 Ki=8nM // 5ug8.pdf (8AM) +5w4w 1.99 2017 8.10 IC50=8nM // 5w4w.pdf (9WG) +5w5o 2.89 2017 8.10 IC50=0.008uM // 5w5j.pdf (9XA) +5wg3 2.90 2017 8.10 IC50=0.008uM // 5wg3.pdf (AFM) +5xyz 2.64 2018 8.10 IC50=0.008uM // 5xyx.pdf (GYL) +6e0q 2.35 2018 8.10 IC50=8.0nM // 6dcy.pdf (HKD) +6e6j 2.44 2019 8.10 IC50=8nM // 6e6j.pdf (HWV) +6eyz 2.20 2017 8.10 IC50=7.94nM // 6eyz.pdf (C5W) +6ffi 2.20 2018 8.10 IC50=8nM // 6ffh.pdf (D8B) +6ftf 1.09 2019 8.10 Kd=8nM // 6ftf.pdf (7CI) +6g9m 1.86 2018 8.10 IC50=7.9nM // 6g8x.pdf (ESW) +6gjb 1.82 2019 8.10 IC50=8nM // 6gjb.pdf (F0H) +6gwr 2.07 2018 8.10 Kd=7.9nM // 6gwr.pdf (FEW) +6hub 2.90 2019 8.10 IC50=8nM // 6htb.pdf (GQK) +6m87 2.61 2019 8.10 Kd=8nM // 6m87.pdf (2M9) +6ma1 2.75 2018 8.10 Kd=0.008uM // 6ma1.pdf (JA4) +6ma5 2.00 2018 8.10 Kd=0.008uM // 6ma1.pdf (J9V) +6mu1 4.10 2018 8.10 IC50=7.9nM // 6mu1.pdf (JYP) +6nsq 3.05 2019 8.10 IC50=8nM // 6nsq.pdf (KZP) +6ode 2.90 2019 8.10 IC50=0.008uM // 6ocw.pdf (M9G) +6pm9 2.86 2019 8.10 Ki=7.9nM // 6pm9.pdf (OQ1) +1err 2.60 1998 8.11 IC50=7.7nM // 1err.pdf (RAL) +1ndz 2.00 2003 8.11 Ki=7.7nM // 1ndz.pdf (FR5) +1nvr 1.80 2003 8.11 Ki=7.8nM // 1nvr.pdf (STU) +2jko 1.65 2008 8.11 IC50=7.7nM // 2jkk.pdf (BIJ) +2jkq 2.60 2008 8.11 IC50=7.7nM // 2jkk.pdf (VG8) +2pq9 1.60 2008 8.11 Ki=7.8nM // 2pq9.pdf (GG9) +2znu 1.80 2009 8.11 Ki=7.7nM // 2zns.pdf (NDZ) +3fv2 1.50 2010 8.11 Ki=7.7nM // 2zns.pdf (NDZ) +3vry 2.48 2013 8.11 IC50=7.7nM // 3vry.pdf (B43) +3vye 2.70 2012 8.11 IC50=7.7nM // 3vyd.pdf (VYE) +4aze 3.15 2012 8.11 Kd=7.8nM // 4aze.pdf (3RA) +4cp7 1.80 2014 8.11 Ki=7.8nM // 4coe.pdf (9MW) +4ge4 2.41 2012 8.11 Ki=7.7nM // 4ge4.pdf (0KE) +4p6g 1.58 2014 8.11 IC50=7.70nM // 4p6e.pdf (2FZ) +4puz 2.08 2014 8.11 IC50=7.7nM // 4puz.pdf (CG9) +4v01 2.33 2014 8.11 Kd=7.7nM // 4v01.pdf (0LI) +4v04 2.12 2014 8.11 Kd=7.7nM // 4uxq.pdf (0LI) +4z1j 1.27 2015 8.11 Ki=7.7nM // 4z0q.pdf (4KC) +4z7i 3.31 2015 8.11 IC50=7.7nM // 4z7i.pdf (10-mer) +5ea4 2.30 2015 8.11 Kd=7.8nM // 5ea3.pdf (5NM) +5lhi 3.40 2017 8.11 IC50=7.8nM // 5lgt.pdf (6X5) +5wad 2.09 2017 8.11 Ki=7.8nM // 5wac.pdf (QQZ) +5zml 1.80 2019 8.11 Kd=7.8nM // 5zml.pdf (16-mer) +6cjp 2.60 2019 8.11 Ki=7.7nM // 6cjj.pdf (F5S) +6cnj 3.40 2018 8.11 Kd=7.7nM // 6cnj.pdf (NCT) +6h38 1.70 2018 8.11 Ki=7.8nM // 6h2z.pdf (FKK) +6q9h 2.00 2019 8.11 IC50=7.8nM // 6q96.pdf (HRH) +1o5r 2.35 2004 8.12 Ki=7.5nM // 1o5r.pdf (FR9) +2k2g NMR 2008 8.12 Kd=7.5nM // 2k2g.pdf (DSV) +2yi0 1.60 2012 8.12 Kd=7.5nM // 2yi0.pdf (YI0) +3hiv 2.14 2009 8.12 Ki=7.5nM // 3hio.pdf (TXN) +3rwc 2.50 2012 8.12 IC50=7.6nM // 3rwc.pdf (9-mer) +3upx 2.27 2012 8.12 Ki=7.5nM // 3sx9.pdf (B6A) +4li8 2.52 2013 8.12 IC50=7.5nM // 4li6.pdf (1XQ) +4ngs 1.68 2014 8.12 Ki=7.6nM // 4ngs.pdf (J34) +6b33 2.48 2018 8.12 IC50=7.5nM // 6b33.pdf (CF7) +6d1l 1.40 2018 8.12 Ki=7.6nM // 6d1l.pdf (FQV) +6dil 1.48 2018 8.12 Ki=7.6nM // 6dif.pdf (TPV) +6dj2 1.36 2018 8.12 Ki=7.6nM // 6dif.pdf (AB1) +2yk1 1.85 2011 8.13 Kd=7.4nM // 2yk1.pdf (NCT) +3dng 2.00 2009 8.13 IC50=7.4nM // 3dng.pdf (AXA) +3oev 2.85 2011 8.13 IC50=7.4nM // 3oeu.pdf (3OE) +3q3k 2.00 2011 8.13 IC50=7.4nM // 3q3k.pdf (D90) +4pop 2.20 2014 8.13 Kd=7.44nM // 4pop.pdf (2VY) +4qfr 3.34 2014 8.13 Kd=7.4nM // 4qfg.pdf (32J) +4ud7 1.60 2016 8.13 Kd=7.4nM // 4ud7.pdf (16-mer) +5alc 1.70 2015 8.13 Kd=7.4nM // 5alb.pdf (TIQ) +5kww 2.50 2017 8.13 Kd=7.4nM // 5kww.pdf (6YA) +1g35 1.80 2001 8.14 Ki=7.3nM // 1g35.pdf (AHF) +1yqj 2.00 2005 8.14 Ki=7.3nM // 1yqj.pdf (6NP) +3b4f 1.89 2008 8.14 Ki=7.2nM // 3b4f.pdf (TUO) +3ljz 2.00 2011 8.14 Ki=7.3nM // 3ljt.pdf (LA3) +3lxg 2.30 2010 8.14 IC50=7.28nM // 3lxg.pdf (Z73) +3odu 2.50 2010 8.14 Ki=7.3nM // 3odu.pdf (ITD) +3oe8 3.10 2010 8.14 Ki=7.3nM // 3odu.pdf (ITD) +3ryx 1.60 2011 8.14 Kd=7.3nM // 3ryj.pdf (RYX) +4buq 2.20 2014 8.14 Kd=7.3nM // 4buq.pdf (KGM) +4isi 1.94 2013 8.14 Ki=7.3nM // 4isi.pdf (1GG) +4jt9 2.24 2013 8.14 IC50=0.0072uM // 4jsr.pdf (1NS) +4q07 1.15 2015 8.14 Kd=7.3nM // 4pyx.pdf (V14) +4rlp 2.79 2015 8.14 IC50=7.3nM // 4rlo.pdf (72B) +4zy1 2.50 2016 8.14 Ki=0.0072uM // 4zw3.pdf (4U5) +5jk3 2.37 2017 8.14 IC50=7.3nM // 5e7r.pdf (6L4) +5kup 1.39 2016 8.14 IC50=7.2nM // 5kup.pdf (6XL) +5xms 2.45 2017 8.14 IC50=7.3nM // 5xmp.pdf (8B3) +6dj5 1.75 2018 8.14 Ki=7.2nM // 6dif.pdf (G52) +6duf 1.96 2018 8.14 IC50=7.3nM // 6c0j.pdf (K5C) +6g1w 1.90 2018 8.14 IC50=7.18nM // 6g1u.pdf (E0Z) +1aq1 2.00 1997 8.15 IC50=7nM // 1aq1.pdf (STU) +1fkh 1.95 1994 8.15 Ki=7nM // 1fkh.pdf (SBX) +1g27 2.10 2001 8.15 IC50=7nM // 1g27.pdf (BB1) +1ikx 2.80 2001 8.15 IC50=7.0nM // 1ikx.pdf (PNU) +1jlq 3.00 2001 8.15 IC50=0.007uM // 1jlq.pdf (SBN) +1pfy 1.93 2004 8.15 IC50=7nM // 1pfy.pdf (MSP) +1pmn 2.20 2003 8.15 IC50=7.1nM // 1pmn.pdf (984) +1tfz 1.80 2004 8.15 IC50=7nM // 1tfz.pdf (869) +1tt1 1.93 2005 8.15 IC50=0.007uM // 1tt1.pdf (KAI) +1u9x 2.10 2005 8.15 IC50=7nM // 1u9x.pdf (IHJ) +1w5v 1.80 2004 8.15 Ki=7.1nM // 1w5v.pdf (BE3) +2ayp 2.90 2006 8.15 IC50=7nM // 2ayp.pdf (43A) +2bed 2.70 2006 8.15 IC50=0.007uM // 2bed.pdf (736) +2bkz 2.60 2006 8.15 IC50=7nM // 2bkz.pdf (SBC) +2d1n 2.37 2006 8.15 Ki=7nM // 2d1n.pdf (FA4) +2fm2 2.70 2006 8.15 Ki=7nM // 2fm2.pdf (3BC) +2fxu 1.35 2006 8.15 Kd=7nM // 2fxu.pdf (BID) +2jf4 2.20 2007 8.15 Kd=7nM // 2jf4.pdf (VDM) +2q1q 1.90 2007 8.15 Ki=7nM // 2q1q.pdf (OSP) +2wxi 2.80 2010 8.15 IC50=7nM // 2wxf.pdf (S30) +2ydk 1.90 2012 8.15 IC50=7nM // 2ydi.pdf (YDK) +2ywp 2.90 2007 8.15 IC50=7nM // 2ywp.pdf (A42) +2zof 2.30 2008 8.15 IC50=7nM // 2zof.pdf (BES) +3bea 2.02 2008 8.15 IC50=0.007uM // 3bea.pdf (IXH) +3bu1 1.40 2008 8.15 Kd=7.1nM // 3brn.pdf (HSM) +3byo 2.00 2008 8.15 IC50=7nM // 3bym.pdf (AM9) +3d8w 1.70 2009 8.15 Ki=7.0nM // 3d8w.pdf (D8W) +3dz5 2.43 2009 8.15 IC50=7nM // 3dz2.pdf (M8M) +3faa 3.35 2009 8.15 Ki=7.1nM // 3faa.pdf (55F) +3frz 1.86 2009 8.15 IC50=7nM // 3frz.pdf (AG0) +3g0b 2.25 2010 8.15 IC50=7nM // 3g0b.pdf (T22) +3h0e 2.00 2009 8.15 IC50=7nM // 3h0e.pdf (H0E) +3i1y 2.47 2009 8.15 IC50=7nM // 3i1y.pdf (33N) +3i4b 2.30 2010 8.15 Ki=7nM // 3i4b.pdf (Z48) +3kb7 2.50 2010 8.15 IC50=7nM // 3kb7.pdf (071) +3l54 2.30 2010 8.15 IC50=7nM // 3l54.pdf (LXX) +3nw6 2.20 2010 8.15 IC50=7nM // 3nw5.pdf (LGW) +3nww 2.09 2010 8.15 IC50=7nM // 3nww.pdf (3NW) +3nxq 1.99 2010 8.15 Ki=7nM // 3nxq.pdf (RX4) +3oaw 2.75 2010 8.15 Ki=7nM // 3oaw.pdf (OAW) +3r4o 2.65 2011 8.15 Ki=7nM // 3r4m.pdf (FU3) +3rtp 2.40 2013 8.15 IC50=7nM // 3rtp.pdf (34I) +3v5l 1.86 2012 8.15 IC50=7.0nM // 3v5j.pdf (0G1) +4alv 2.59 2013 8.15 IC50=7nM // 4alu.pdf (R9P) +4bcf 3.01 2013 8.15 Ki=7nM // 4bcf.pdf (T6Q) +4bcg 3.08 2013 8.15 Ki=7nM // 4bcg.pdf (T3C) +4dbn 3.15 2012 8.15 IC50=7.0nM // 3vnt.pdf (0JA) +4e4x 3.60 2012 8.15 IC50=7nM // 4e4x.pdf (T1Q) +4eo8 1.80 2012 8.15 Kd=7nM // 4eo6.pdf (0S3) +4erw 2.00 2012 8.15 IC50=7nM // 3ti1.pdf (STU) +4ge7 2.10 2012 8.15 Ki=7.1nM // 4ge7.pdf (0K5) +4jr5 1.91 2013 8.15 IC50=0.007uM // 4jr5.pdf (1LS) +4jze 1.52 2013 8.15 IC50=7nM // 4jzd.pdf (1NK) +4kip 2.27 2013 8.15 IC50=7nM // 4kin.pdf (1R9) +4l33 2.10 2013 8.15 IC50=7nM // 4bs4.pdf (F70) +4loo 1.95 2013 8.15 Kd=7nM // 4loo.pdf (SB4) +4lop 2.05 2013 8.15 Kd=0.007uM // 4loo.pdf (SB4) +4loq 2.32 2013 8.15 Kd=0.007uM // 4loo.pdf (SB4) +4lxb 1.61 2014 8.15 IC50=7nM // 4loy.pdf (7R9) +4ly9 2.35 2013 8.15 Kd=7nM // 4ly9.pdf (1YY) +4mbi 2.30 2013 8.15 IC50=7nM // 4mbi.pdf (26K) +4n5t 1.70 2013 8.15 Ki=7nM // 4n5t.pdf (15-mer) +4ona 2.40 2014 8.15 IC50=7nM // 4ona.pdf (UW1) +4op3 2.82 2014 8.15 IC50=7nM // 4op3.pdf (2UY) +4qiz 1.55 2015 8.15 Kd=7.1nM // 4qiy.pdf (WWX) +4qt1 2.40 2015 8.15 IC50=7nM // 4qt1.pdf (3C9) +4ufe 1.59 2016 8.15 Ki=7nM // 4ufd.pdf (3ZD) +4ufg 1.65 2016 8.15 Ki=7nM // 4ufd.pdf (D6J) +4ufy 1.70 2016 8.15 IC50=7nM // 4ufu.pdf (M3W) +4uwf 2.99 2014 8.15 IC50=7nM // 4uwf.pdf (EUT) +4uwg 2.70 2014 8.15 IC50=7nM // 4uwf.pdf (RBQ) +4ycl 3.25 2015 8.15 Kd=7nM // 2ear.pdf (CZA) +4yl3 1.41 2015 8.15 IC50=0.007uM // 4yk5.pdf (4U9) +4ytf 1.78 2015 8.15 Ki=0.007uM // 4ytc.pdf (4HZ) +4zyx 1.65 2016 8.15 Ki=7nM // 4zyt.pdf (3YB) +5brz 2.62 2016 8.15 Kd=7.1nM // 5brz.pdf (9-mer) +5h2u 2.24 2017 8.15 IC50=7nM // 5h2u.pdf (1N1) +5hmh 1.79 2016 8.15 IC50=0.007uM // 5hmh.pdf (62R) +5jxq 1.20 2016 8.15 Ki=7nM // 5jxq.pdf (6OK) +5k00 1.77 2017 8.15 IC50=7nM // 5k00.pdf (6PV) +5kez 1.83 2017 8.15 Ki=7nM // 5kez.pdf (11-mer) +5o4y 2.30 2017 8.15 IC50=7nM // 5o45.pdf (16-mer) +5tkd 1.92 2016 8.15 IC50=0.007uM // 5tkd.pdf (7GL) +5tkj 2.12 2018 8.15 Kd=7.15nM // 5tkj.pdf (8-mer) +5u4x 1.88 2016 8.15 Kd=7.1nM // 5u4x.pdf (7VM) +5u7k 2.06 2017 8.15 IC50=7.1nM // 5u7d.pdf (7Y1) +5v1y 1.42 2017 8.15 Ki=7.1nM // 5v1y.pdf (16-mer) +5vo1 2.45 2017 8.15 Ki=0.007uM // 5vo1.pdf (9FS) +6a1c 1.68 2019 8.15 IC50=7nM // 6a1c.pdf (9NX) +6ba7 2.50 2018 8.15 IC50=0.007uM // 6apz.pdf (D1Y) +6cvw 1.78 2018 8.15 Ki=7.1nM // 6cvw.pdf (FH1) +6dcg 1.45 2018 8.15 IC50=7nM // 6dcg.pdf (G67) +6dn6 1.59 2019 8.15 Kd=7nM // 6dn5.pdf (5-mer) +6fod 2.50 2018 8.15 IC50=7.11nM // 6fo7.pdf (E05) +6fyl 1.95 2018 8.15 IC50=7nM // 6fyi.pdf (3NG) +6fzx 2.10 2018 8.15 IC50=7.0nM // 6fzx.pdf (EEK) +6g33 2.05 2018 8.15 Kd~7nM // 6g33.pdf (5ID) +6miv 2.05 2019 8.15 Kd=7.1nM // 6miv.pdf (JU1) +6mob 1.80 2019 8.15 IC50=7nM // 6mob.pdf (JWY) +6o0h 3.67 2019 8.15 Ki=7.0nM // 6o0h.pdf (LBG) +6ocw 2.60 2019 8.15 IC50=0.007uM // 6ocw.pdf (M6M) +6qgh 2.00 2019 8.15 Ki=0.007uM // 6qfi.pdf (1XJ) +6qxu 1.20 2019 8.15 IC50=7.0nM // 6qxu.pdf (JKN) +1c8l 2.30 2000 8.16 IC50=6.9nM // 1c8l.pdf (BIN) +3g08 1.60 2009 8.16 Kd=6.843nM // 3g08.pdf (FEE) +3w2s 1.90 2013 8.16 IC50=6.9nM // 3w2s.pdf (W2R) +4elg 2.10 2013 8.16 Ki=6.9nM // 4elb.pdf (52I/52J) +4zud 2.80 2015 8.16 Kd=6.9nM // 4zud.pdf (OLM) +5myx 1.49 2017 8.16 Kd=6.85nM // 5my4.pdf (16-mer) +6a93 3.00 2019 8.16 Ki=6.9nM // 6a93.pdf (8NU) +2g63 2.00 2006 8.17 Ki=6.7nM // 2g63.pdf (AAF) +3hac 2.00 2009 8.17 IC50=6.7nM // 3hab.pdf (361) +3krd 2.50 2010 8.17 Ki=6.8nM // 3krd.pdf (FEB) +3kwf 2.40 2010 8.17 IC50=6.8nM // 3kwf.pdf (B1Q) +3rz8 1.70 2011 8.17 Kd=6.7nM // 3ryj.pdf (RZ8) +3zim 2.85 2013 8.17 IC50=6.8nM // 3zim.pdf (KKR) +4aac 2.50 2012 8.17 IC50=6.7nM // 4a9y.pdf (AAV) +4ayy 2.60 2012 8.17 Ki=6.7nM // 4ax9.pdf (9MX) +4k5y 2.98 2013 8.17 Kd=6.7nM // 4k5y.pdf (1Q5) +4mxc 1.63 2014 8.17 IC50=6.7nM // 4mxc.pdf (DWF) +4q09 1.20 2015 8.17 Kd=6.7nM // 4pyx.pdf (V14) +4q1e 1.85 2014 8.17 Ki=6.8nM // 4q18.pdf (2Y7/2Y8) +4qjm 1.75 2015 8.17 Kd=6.7nM // 4qiy.pdf (V1F) +4xct 1.30 2015 8.17 IC50=6.7nM // 4wzv.pdf (N73) +4z0q 1.45 2015 8.17 Ki=6.8nM // 4z0q.pdf (4K9) +5eqq 1.65 2016 8.17 Kd=6.7nM // 5epn.pdf (5RS) +5f62 1.35 2017 8.17 Kd=6.8nM // 5f5z.pdf (5W1) +5lhh 3.05 2017 8.17 IC50=6.7nM // 5lgt.pdf (6X0) +5owt 2.20 2018 8.17 IC50=6.7nM // 5nsx.pdf (F37) +6fjf 2.40 2018 8.17 Kd=6.8nM // 6fii.pdf (DKE) +6hhi 2.70 2019 8.17 Ki=6.8nM // 6hhi.pdf (G4N) +6pvs 2.58 2019 8.17 Ki=6.8nM // 6pve.pdf (P0V) +1dwd 3.00 1994 8.18 Ki=6.6nM // 1dwd.pdf (MID) +2f80 1.45 2006 8.18 Ki=6.6nM // 2f80.pdf (017) +2iiv 2.15 2006 8.18 IC50=6.6nM // 2iiv.pdf (565) +2pj3 1.64 2008 8.18 IC50=6.6nM // 2piy.pdf (86A) +3ixk 2.50 2010 8.18 IC50=6.6nM // 3ixk.pdf (929) +3l3n 2.30 2010 8.18 Ki=6.6nM // 3l3n.pdf (LSW) +3oe9 3.10 2010 8.18 Ki=6.6nM // 3odu.pdf (ITD) +3wzj 2.75 2015 8.18 IC50=6.6nM // 3wzj.pdf (O43) +4anb 2.20 2012 8.18 IC50=6.6nM // 4anb.pdf (YQY) +4kbk 2.10 2013 8.18 IC50=6.6nM // 4kb8.pdf (1QG) +4qlq 2.40 2014 8.18 IC50=6.6nM // 4qlq.pdf (38N) +5zjy 1.59 2019 8.18 Kd=6.6nM // 5zjy.pdf (14-mer) +6i97 3.35 2019 8.18 Kd=6.6nM // 6i96.pdf (0UE) +6o2p 3.30 2019 8.18 Kd=6.6nM // 6o1v.pdf (VX7) +1epq 1.90 1994 8.19 Ki=6.5nM // 1epq.pdf (0QF) +1oky 2.30 2004 8.19 IC50=6.5nM // 1oky.pdf (STU) +1p03 2.15 1990 8.19 Ki=6.4nM // 1p03.pdf (5-mer) +1w6j 2.20 2004 8.19 IC50=6.5nM // 1w6j.pdf (R71) +2h5d 0.90 2006 8.19 Ki=6.4nM // 2h5d.pdf (5-mer) +2h65 2.30 2006 8.19 Ki=6.5nM // 2h65.pdf (6-mer) +2r59 1.89 2008 8.19 Ki=6.5nM // 2r59.pdf (PH0) +2wtw 3.30 2010 8.19 Kd=6.5nM // 2wtw.pdf (ZZL) +2yj8 1.30 2011 8.19 IC50=0.0065uM // 2yj2.pdf (YJ8) +2zir 2.40 2009 8.19 IC50=6.4nM // 2zir.pdf (NH7) +3blr 2.80 2008 8.19 Kd=6.4nM // 3blr.pdf (CPB) +3c5u 2.80 2008 8.19 IC50=6.4nM // 3c5u.pdf (P41) +3g6h 2.35 2009 8.19 IC50=6.4nM // 3g6g.pdf (G6H) +3hit 2.29 2009 8.19 Ki=6.4nM // 3hio.pdf (DYN) +3hpt 2.19 2009 8.19 Ki=6.5nM // 3hpt.pdf (YET) +3roc 1.70 2011 8.19 Ki=6.4nM // 3roc.pdf (29A) +4mc2 1.56 2014 8.19 Ki=6.4nM // 4mc2.pdf (525) +5a8x 2.23 2016 8.19 IC50=6.5nM // 5a8x.pdf (IUY) +5aa9 1.93 2016 8.19 Ki=6.4nM // 5a9u.pdf (5P8) +5acy 2.01 2015 8.19 Kd=6.4nM // 5acy.pdf (9S3) +5fl5 2.05 2015 8.19 Ki=6.4nM // 5fl4.pdf (82E) +5m25 2.43 2017 8.19 Ki=6.50nM // 5m23.pdf (7DU) +5n1z 1.81 2017 8.19 Kd=0.0065uM // 5n1v.pdf (8GQ) +5tco 2.10 2017 8.19 Kd=6.46nM // 5tbe.pdf (79Q) +5yc8 2.50 2018 8.19 Kd=6.4nM // 5yc8.pdf (3C0) +5zkc 2.30 2018 8.19 Kd=6.4nM // 5yc8.pdf (3C0) +6ayq 1.42 2018 8.19 Ki=6.5nM // 6ayo.pdf (TDI) +6bik 1.90 2018 8.19 IC50=6.4nM // 6bik.pdf (DTJ) +6j63 2.62 2019 8.19 Kd=6.43nM // 6j63.pdf (NTD) +6ng0 2.05 2019 8.19 Ki=0.0064uM // 6nfy.pdf (B49) +6nv9 2.13 2019 8.19 Kd=6.4nM // 6nv7.pdf (L3M) +1ek2 3.00 2000 8.20 Ki=6.3nM // 1ek2.pdf (CDU) +1owd 2.32 2003 8.20 Ki=6.3nM // 1owd.pdf (497) +1sqp 2.70 2005 8.20 IC50=6.3nM // 1sqb.pdf (MYX) +2jds 2.00 2007 8.20 Ki=6.3nM // 2jds.pdf (L20) +2jdv 2.08 2007 8.20 Ki=6.3nM // 2jdv.pdf (L20) +2jjr 2.30 2008 8.20 IC50=6.28nM // 2jdl.pdf (TAM) +2jkk 2.00 2008 8.20 IC50=6.24nM // 2jkk.pdf (BI9) +2pqj 2.80 2008 8.20 Kd=6.33nM // 2pqj.pdf (ADE) +3cjf 2.15 2008 8.20 IC50=6.3nM // 3cjf.pdf (SAV) +3dcr 1.40 2008 8.20 IC50=6.3nM // 3dck.pdf (KVS) +3k23 3.00 2009 8.20 IC50=6.3nM // 3k23.pdf (JZN) +3qd4 2.30 2011 8.20 IC50=6.31nM // 3qcq.pdf (3Q6) +4abi 1.55 2012 8.20 Ki=6.3nM // 4abi.pdf (13-mer) +4bhn 2.30 2013 8.20 IC50=6.31nM // 4bf2.pdf (BH9) +4ezk 2.80 2013 8.20 IC50=6.3nM // 4ezj.pdf (0SD) +4gg7 2.27 2012 8.20 Ki=6.3nM // 4gg5.pdf (0J8) +4jr0 1.80 2013 8.20 Kd=6.3nM // 4jr0.pdf (6-mer) +5exm 2.09 2016 8.20 Ki=6.3nM // 5exl.pdf (5ST) +5nob 1.85 2017 8.20 IC50=0.0063uM // 5nob.pdf (92T) +5nuu 2.50 2018 8.20 IC50=6.3nM // 5nuu.pdf (9A5) +5t2l 2.55 2017 8.20 IC50=6.3nM // 5t23.pdf (74H) +5uor 2.75 2017 8.20 IC50=6.31nM // 5uor.pdf (8GV) +5xxk 1.66 2017 8.20 Kd=6.337nM // 5xxk.pdf (12-mer) +5zo8 2.20 2018 8.20 Kd=6.3nM // 5zo8.pdf (4C5) +5zo9 2.70 2018 8.20 Kd=6.3nM // 5zo9.pdf (4C5) +6d1m 1.21 2018 8.20 Ki=6.3nM // 6d1l.pdf (FQY) +6mul 3.09 2019 8.20 IC50=6.3nM // 6mul.pdf (K4A) +6q74 2.48 2018 8.20 IC50=6.3nM // 6q6y.pdf (HKN) +6rln 2.87 2019 8.20 IC50=6.3nM // 6rln.pdf (K8K) +6rn9 1.90 2019 8.20 IC50=6.3nM // 6rn6.pdf (K9Z) +1o0d 2.44 2003 8.21 IC50=6.2nM // 1o0d.pdf (163) +1onh 1.38 2003 8.21 IC50=6.2nM // 1onh.pdf (WY4) +2e9n 2.50 2008 8.21 IC50=6.2nM // 2e9n.pdf (76A) +2ff1 2.07 2006 8.21 Ki=6.2nM // 2ff1.pdf (IMH) +2ff2 2.20 2006 8.21 Ki=6.2nM // 2ff2.pdf (IMH) +3u6j 2.15 2012 8.21 IC50=6.2nM // 3u6h.pdf (03X) +3up7 3.05 2012 8.21 IC50=6.1nM // 3up7.pdf (0C9) +3vhe 1.55 2011 8.21 IC50=6.2nM // 3vhe.pdf (42Q) +4hiq 1.18 2013 8.21 Kd=6.2nM // 4hiq.pdf (16V) +4hyu 2.15 2013 8.21 IC50=6.2nM // 4hys.pdf (1BK) +4ixh 2.10 2013 8.21 IC50=6.1nM // 4ixh.pdf (Q21) +4m6q 2.41 2013 8.21 IC50=6.1nM // 4lv9.pdf (20T) +4x5p 1.00 2015 8.21 Kd=6.2nM // 4x50.pdf (3XJ) +5c4o 2.24 2015 8.21 IC50=6.1nM // 4ypq.pdf (4F1) +5fto 2.22 2016 8.21 Ki=6.2nM // 5fto.pdf (YMX) +5hhx 3.00 2016 8.21 Kd=6.16nM // 5hhv.pdf (16-mer) +5ivs 1.46 2016 8.21 IC50=6.1nM // 5ivq.pdf (6EF) +5tyo 1.57 2017 8.21 IC50=6.1nM // 5tyj.pdf (7NM) +5uvc 2.65 2017 8.21 IC50=6.1nM // 5uuu.pdf (8PV) +5wmg 1.19 2018 8.21 Kd=6.1nM // 5wma.pdf (6JF) +5xff 2.70 2018 8.21 IC50=6.2nM // 5xff.pdf () +6c42 2.00 2018 8.21 IC50=6.13nM // 6c42.pdf (85M) +6d6t 3.80 2018 8.21 Kd=6.1nM // 6d6t.pdf (FYP) +6d6u 3.80 2018 8.21 Kd=6.1nM // 6d6t.pdf (FYP) +6jpj 2.64 2019 8.21 IC50=6.2nM // 6jpj.pdf (FGF) +6od6 2.00 2019 8.21 IC50=6.16nM // 6od6.pdf (M7D) +6qab 2.49 2019 8.21 IC50=6.2nM // 6qab.pdf (HUQ) +6qac 2.77 2019 8.21 IC50=6.2nM // 6qac.pdf (HUT) +1ao8 NMR 1998 8.22 IC50=6nM // 1ao8.pdf (MTX) +1dth 2.00 1997 8.22 IC50=6nM // 1dth.pdf (BAT) +1dtq 2.80 2000 8.22 IC50=6nM // 1dtq.pdf (FPT) +1efy 2.20 2001 8.22 Ki=6nM // 1efy.pdf (BZC) +1em6 2.20 2000 8.22 IC50=6nM // 1em6.pdf (CP4) +1ets 2.30 1994 8.22 Ki=6nM // 1ets.pdf (MID) +1h1d 2.00 2003 8.22 Ki=6.0nM // 1h1d.pdf (BIA) +1h1s 2.00 2002 8.22 Ki=6nM // 1h1s.pdf (4SP) +1jr1 2.60 2001 8.22 Ki=6nM // 1jr1.pdf (MOA) +1pl0 2.60 2004 8.22 Ki=6nM // 1pl0.pdf (BW2) +1rt2 2.55 1997 8.22 IC50=6nM // 1rt2.pdf (TNK) +1sje 2.45 2004 8.22 Kd=6nM // 1sje.pdf (16-mer) +1u9v 2.20 2005 8.22 IC50=6nM // 1u9v.pdf (IHE) +1w11 2.00 2008 8.22 Ki=6nM // 1w0z.pdf (SK1) +2az8 2.00 2006 8.22 IC50=6nM // 2az8.pdf (3TL) +2c6o 2.10 2005 8.22 Ki=6nM // 2c6o.pdf (4SP) +2cbs 2.10 1999 8.22 IC50=6nM // 2cbs.pdf (R13) +2cji 2.10 2006 8.22 Ki=6nM // 2cji.pdf (GSK) +2ow2 2.90 2007 8.22 IC50=6nM // 2ovx.pdf (8MR) +2qzx 2.50 2008 8.22 IC50=6nM // 2qzx.pdf (6-mer) +2v16 2.80 2008 8.22 IC50=6nM // 2v13.pdf (C47) +2vvv 1.73 2009 8.22 Ki=6nM // 2vvc.pdf (H21) +2zcs 2.03 2008 8.22 Ki=6nM // 2zcp.pdf (B70) +3bym 2.00 2008 8.22 IC50=6nM // 3bym.pdf (AM0) +3d1y 1.05 2008 8.22 Ki=6nM // 3cyw.pdf (ROC) +3d9v 3.30 2008 8.22 Ki=6nM // 3d9v.pdf (H52) +3h0y 2.50 2009 8.22 IC50=6nM // 3h0y.pdf (48B) +3hhk 1.70 2009 8.22 IC50=6nM // 3hhk.pdf (77Z) +3i28 1.95 2009 8.22 IC50=6nM // 3i1y.pdf (34N) +3l3m 2.50 2010 8.22 Ki=6nM // 3l3m.pdf (A92) +3le9 1.85 2010 8.22 Ki=6nM // 3le9.pdf (727) +3nan 3.10 2010 8.22 Kd=6nM // 3nal.pdf (HZ1) +3pup 2.99 2010 8.22 IC50=6nM // 2yak.pdf (OS1) +3pz4 2.10 2011 8.22 IC50=6nM // 3pz1.pdf (3PZ) +3q77 2.00 2011 8.22 IC50=6nM // 3q77.pdf (2HY) +3tti 2.20 2012 8.22 IC50=6nM // 3tti.pdf (KBI) +3u2q 2.70 2012 8.22 Kd=6nM // 3u2q.pdf (12-mer) +3upi 2.00 2012 8.22 IC50=6nM // 3uph.pdf (0C2) +3v5t 2.13 2012 8.22 Ki=6nM // 3sx9.pdf (UW9) +3whw 2.70 2014 8.22 IC50=6nM // 3whw.pdf (RUX) +3zbx 2.20 2013 8.22 Ki=6nM // 3zbx.pdf (6XE) +4a7c 2.30 2012 8.22 IC50=0.006uM // 4a7c.pdf (E46) +4bci 3.10 2013 8.22 Ki=6nM // 4bcf.pdf (T3E) +4bs4 1.89 2013 8.22 IC50=6nM // 4bs4.pdf (A64) +4bs5 1.25 2013 8.22 IC50=6nM // 4bs5.pdf (MG2) +4c4g 2.65 2013 8.22 IC50=0.006uM // 4c4e.pdf (7RO) +4c4h 2.80 2013 8.22 IC50=6nM // 4c4e.pdf (7RO) +4deg 2.00 2012 8.22 IC50=6nM // 4deg.pdf (0JJ) +4e20 2.60 2012 8.22 IC50=6nM // 4e1z.pdf (0MY) +4gtt 2.05 2012 8.22 IC50=6nM // 4gtm.pdf (7TQ) +4h3g 1.85 2012 8.22 Ki=6nM // 4h1e.pdf (10Q) +4hym 1.90 2013 8.22 Ki=6nM // 4gee.pdf (CJC) +4i7c 2.80 2013 8.22 IC50=0.006uM // 4i7b.pdf (14-mer) +4j9a 3.20 2013 8.22 Kd<6nM // 4j8t.pdf (DOG) +4kba 1.98 2013 8.22 IC50=6.0nM // 4kb8.pdf (1QM) +4kju 1.60 2013 8.22 IC50=6nM // 4kju.pdf (1RH) +4lko 2.43 2013 8.22 Ki=6.0nM // 4jh0.pdf (1WH) +4lwv 2.32 2014 8.22 IC50=6nM // 4lwv.pdf (20W) +4otf 1.95 2015 8.22 IC50=0.006uM // 4otf.pdf (2VL) +4pdk 2.80 2015 8.22 Kd=6nM // 4p9u.pdf (3VV) +4qyo 1.21 2015 8.22 Kd=6nM // 4qxt.pdf (11-mer) +4r3s 1.70 2015 8.22 Kd=6nM // 4qxt.pdf (15-mer) +4u0i 2.00 2014 8.22 IC50=6nM // 4u0i.pdf (0LI) +4x7n 2.35 2015 8.22 IC50=6nM // 4x7h.pdf (3Z5) +4xcu 1.71 2015 8.22 Kd=6nM // 4xcu.pdf (40M) +4xh2 2.00 2015 8.22 Kd=6nM // 4xgz.pdf (18-mer) +4yl0 1.52 2015 8.22 IC50=0.006uM // 4yk5.pdf (4DZ) +4ylj 2.58 2015 8.22 IC50=0.006uM // 4ylj.pdf (4E1) +5alz 2.30 2015 8.22 IC50=0.006uM // 5ai0.pdf (XQ9) +5amg 1.55 2015 8.22 Ki=6.0nM // 5amd.pdf (IW7) +5csx 2.51 2016 8.22 Kd=6nM // 5csw.pdf (54J) +5fck 1.86 2016 8.22 Kd=0.006uM // 5fah.pdf (5WC) +5h3q 2.10 2017 8.22 IC50=6nM // 5h3q.pdf (7HF) +5hor 2.20 2016 8.22 IC50=6nM // 5hlw.pdf (63K) +5j6d 1.90 2016 8.22 IC50=6nM // 5j6d.pdf (6H5) +5k0s 2.45 2016 8.22 IC50=0.006uM // 4py2.pdf (0OU) +5k8s 1.15 2016 8.22 Kd=6nM // 5k8s.pdf (CMP) +5kya 2.60 2016 8.22 Ki=6nM // 5kya.pdf (6Y4) +5l6o 1.88 2016 8.22 IC50=6nM // 5l6o.pdf (6P6) +5lgo 1.12 2016 8.22 IC50=0.006uM // 5lgo.pdf (6VZ) +5m0m 2.10 2017 8.22 Ki=6nM // 5m0d.pdf (7CF) +5n2d 2.35 2017 8.22 IC50~6nM // 5n2d.pdf (8J8) +5nb7 1.33 2017 8.22 IC50=0.006uM // 5nar.pdf (8NQ) +5qcn 2.30 2017 8.22 Ki=6nM // 5qck.pdf (BVM) +5ul6 1.45 2017 8.22 Kd=0.006uM // 5ul6.pdf (15-mer) +5w8v 2.35 2017 8.22 Ki=6nM // 5w8v.pdf (9YP) +5xfj 3.25 2018 8.22 IC50=6.0nM // 5xff.pdf () +6atv 1.75 2018 8.22 Kd=6.0nM // 6atv.pdf (15-mer) +6ax4 1.45 2018 8.22 IC50=6nM // 6ax4.pdf (5-mer) +6ckc 2.80 2018 8.22 Kd=6nM // 6ckc.pdf (F5J) +6det 1.75 2019 8.22 Kd=6nM // 6det.pdf (ARG) +6ffn 1.75 2018 8.22 IC50=0.006uM // 6ffn.pdf (D8K) +6fni 1.47 2018 8.22 Kd=6nM // 6fnf.pdf (DXH) +6gva 2.15 2019 8.22 IC50=0.006uM // 6gva.pdf (FCQ) +6hzv 2.46 2019 8.22 IC50=6nM // 6hzu.pdf (GYW) +6ic5 2.00 2019 8.22 IC50=6nM // 6ic5.pdf (HB5) +6m9f 1.30 2018 8.22 Ki=6nM // 1kdz.pdf (4-mer) +6r8o 1.36 2019 8.22 Kd=0.006uM // 6r8l.pdf (JV2) +1ero 2.10 2000 8.23 Ki=5.9nM // 1ero.pdf (BJP) +2w1f 2.85 2009 8.23 IC50=5.9nM // 2w1c.pdf (L0F) +3e5a 2.30 2008 8.23 Ki=5.9nM // 3e5a.pdf (VX6) +3f16 1.16 2008 8.23 Kd=5.91nM // 3f15.pdf (HS3) +3qbn 3.50 2012 8.23 IC50=5.9nM // 3qbn.pdf (E9Z) +4kfq 2.20 2013 8.23 Kd=5.86nM // 4kfq.pdf (KFQ) +4ptg 2.36 2015 8.23 IC50=5.9nM // 4ptc.pdf (2WG) +4z1n 1.47 2015 8.23 Ki=5.89nM // 4z0q.pdf (4KD) +5ahj 2.80 2015 8.23 IC50=5.9nM // 5ahj.pdf (7IM) +6oyt 2.82 2019 8.23 IC50=5.9nM // 6oyt.pdf (NJV) +1eve 2.50 1999 8.24 IC50=5.7nM // 1eve.pdf (E20) +1jd0 1.50 2001 8.24 Ki=5.7nM // 1jd0.pdf (AZM) +1ke6 2.00 2002 8.24 IC50=5.7nM // 1ke6.pdf (LS2) +1nmk 2.10 2003 8.24 IC50=5.7nM // 1nmk.pdf (SFM) +1npv 2.00 2003 8.24 IC50=5.7nM // 1npv.pdf (L27) +1u9e 2.40 2005 8.24 IC50=5.7nM // 1u9e.pdf (397) +1ydb 1.90 1995 8.24 Kd=5.8nM // 1ydb.pdf (AZM) +2gde 2.00 2007 8.24 IC50=5.7nM // 2gde.pdf (SN3) +3g4l 2.50 2010 8.24 IC50=5.8nM // 3g45.pdf (ROF) +3hll 1.95 2009 8.24 Ki=5.8nM // 3hl7.pdf (I45) +4hmq 2.10 2013 8.24 Kd=5.8nM // 4hmo.pdf (FCE) +4rfc 1.65 2015 8.24 Ki=5.7nM // 4rfc.pdf (3O1) +4x6m 2.40 2015 8.24 Ki=5.8nM // 4x6m.pdf (3Y3) +4z1e 2.01 2015 8.24 Ki=5.7nM // 4z0q.pdf (DF5) +5a4c 2.09 2015 8.24 Kd=5.7nM // 5a46.pdf (XOJ) +5jog 2.46 2016 8.24 IC50=0.0058uM // 5jog.pdf (6LT) +6b5q 2.16 2018 8.24 Kd=5.7nM // 6b5q.pdf (5-mer) +6g34 1.76 2018 8.24 Kd=5.7nM // 6g33.pdf (5ID) +6isd 2.40 2018 8.24 Ki=5.79nM // 6isd.pdf (5BQ) +1auj 2.10 1998 8.25 Ki=5.6nM // 1auj.pdf (PPB) +1c1u 1.75 2000 8.25 Ki=0.0056uM // 1c1u.pdf (BAI) +1g4o 1.96 2000 8.25 Kd=5.6nM // 1g4o.pdf (BSB) +1nvq 2.00 2003 8.25 Ki=5.6nM // 1nvq.pdf (UCN) +2h5e 2.80 2007 8.25 Kd=5.6nM // 2h5e.pdf (GDP) +2pbw 2.50 2007 8.25 Ki=5.56nM // 1vso.pdf (DOQ) +3ug2 2.50 2012 8.25 Kd=5.6nM // 3ug2.pdf (IRE) +3vjl 2.39 2012 8.25 IC50=5.6nM // 3vjk.pdf (W94) +6bw5 3.10 2018 8.25 Kd=5.6nM // 6bw5.pdf (TUM) +6cpw 1.85 2018 8.25 Kd=5.6nM // 6cpw.pdf (F8V) +6et8 1.70 2018 8.25 Kd=5.6nM // 6et8.pdf (BWH) +6f6r 1.80 2018 8.25 IC50=5.6nM // 6f6r.pdf (CVE) +6hp9 1.96 2019 8.25 IC50=5.6nM // 6hp9.pdf (GKB) +1iky 3.00 2001 8.26 IC50=5.5nM // 1iky.pdf (MSD) +2chm 1.60 2006 8.26 IC50=5.5nM // 2chm.pdf (3P4) +2e2r 1.60 2007 8.26 Kd=5.5nM // 2e2r.pdf (2OH) +3cen 1.60 2008 8.26 Ki=5.5nM // 3cen.pdf (FXA) +3dpo 2.10 2009 8.26 Kd=5.5nM // 3dpo.pdf (11-mer) +3wc7 1.90 2013 8.26 IC50=5.5nM // 3wab.pdf (EF1) +4di2 2.00 2012 8.26 IC50=5.5nM // 4di2.pdf (0K9) +4uvy 1.95 2015 8.26 IC50=5.5nM // 4uvl.pdf (SGW) +5ap0 2.15 2015 8.26 IC50=5.5nM // 5ap0.pdf (AU5) +5j86 1.87 2017 8.26 Kd=5.5nM // 5j20.pdf (6GW) +6dtw 2.74 2019 8.26 IC50=5.5nM // 6dtw.pdf (H9Y) +6gzm 1.59 2018 8.26 Kd=5.5nM // 6gzd.pdf (LCI) +6hzu 2.20 2019 8.26 IC50=5.5nM // 6hzu.pdf (GYQ) +1clu 1.70 1999 8.27 Kd=5.4nM // 1clu.pdf (DBG) +1wuq 2.00 2005 8.27 Ki=0.0054uM // 1wuq.pdf (8GT) +2cbj 2.35 2006 8.27 Ki=5.4nM // 2cbi.pdf (OAN) +3hek 1.95 2009 8.27 Ki=5.4nM // 3hek.pdf (BD0) +3tdc 2.41 2011 8.27 IC50=5.4nM // 3tdc.pdf (0EU) +4cps 1.55 2014 8.27 Ki=5.4nM // 4coe.pdf (1T8) +4djy 1.86 2012 8.27 Ki=5.4nM // 4dju.pdf (0KR) +4eb9 2.60 2012 8.27 IC50=5.4nM // 4eb9.pdf (0O6) +4l1a 1.90 2014 8.27 IC50=5.39nM // 4l1a.pdf (AB1) +4lp6 2.15 2013 8.27 Kd=5.36nM // 4lp6.pdf (Q4I) +4xv2 2.50 2015 8.27 IC50=0.0054uM // 4xv1.pdf (P06) +5nhj 2.12 2017 8.27 IC50=0.0054uM // 5ngu.pdf (8XE) +6anl 2.00 2018 8.27 IC50=5.4nM // 5wjj.pdf (T75) +6dug 2.23 2018 8.27 IC50=5.4nM // 6c0j.pdf (K5C) +6gzh 3.17 2018 8.27 Kd=5.4nM // 6gzd.pdf (LCI) +3l17 3.00 2010 8.28 IC50=5.2nM // 3l13.pdf (JZY) +3nw7 2.11 2010 8.28 IC50=5.3nM // 3nw5.pdf (LGV) +3o95 2.85 2011 8.28 IC50=5.3nM // 3o95.pdf (01T) +3tt4 1.88 2012 8.28 Ki=5.3nM // 3ts4.pdf (E1S) +4j3d 2.00 2013 8.28 IC50=5.3nM // 4j3d.pdf (1JS) +4mha 2.59 2014 8.28 IC50=0.0052uM // 4mh7.pdf (4MH) +4oc2 1.65 2014 8.28 Ki=5.3nM // 4oc0.pdf (2QQ) +4oc3 1.79 2014 8.28 Ki=5.3nM // 4oc0.pdf (2QP) +4pov 2.20 2014 8.28 Kd=5.21nM // 4pop.pdf (2VY) +5cei 2.24 2016 8.28 IC50=5.3nM // 5cei.pdf (50R) +5gnk 1.80 2017 8.28 IC50=5.3nM // 5gnk.pdf (80U) +5kzq 2.80 2016 8.28 Ki=5.3nM // 5kzq.pdf (6YS) +5ne1 2.09 2017 8.28 IC50=5.25nM // 5ne1.pdf (OK3) +5qqp 2.08 2019 8.28 Ki=5.3nM // 5qqo.pdf (NR7) +5tkk 1.55 2018 8.28 Kd=5.29nM // 5tkj.pdf (8-mer) +5v2q 1.70 2017 8.28 Kd=5.2nM // 5v2p.pdf (19-mer) +6a84 1.98 2019 8.28 IC50=5.3nM // 6a84.pdf (9SU) +6mqc 1.99 2019 8.28 Kd=5.22nM // 6mqc.pdf (8-mer) +6nvj 2.30 2019 8.28 IC50=5.3nM // 6nvg.pdf (XL5) +6o8u 1.80 2019 8.28 Ki=5.3nM // 6o8u.pdf (LS7) +1a28 1.80 1998 8.29 Ki=5.1nM // 1a28.pdf (STR) +2a4w 1.50 2006 8.29 Kd=5.1nM // 2a4w.pdf (BLM) +4bj8 2.40 2013 8.29 Kd=5.13nM // 4bj8.pdf (BTN) +4wn1 3.13 2014 8.29 IC50=5.1nM // 4wn1.pdf (3SJ) +5j8i 2.40 2017 8.29 IC50=5.1nM // 5e7r.pdf (6H4) +5uey 2.41 2017 8.29 Ki=5.1nM // 5ueu.pdf (88M) +5v2p 2.00 2017 8.29 Kd=5.1nM // 5v2p.pdf (19-mer) +6ayo 1.67 2018 8.29 Ki=5.1nM // 6ayo.pdf (C1Y) +6o95 1.77 2019 8.29 Ki=5.1nM // 6o8u.pdf (LSV) +1b6l 1.75 2000 8.30 Ki=5nM // 1b6l.pdf (PI4) +1bzf NMR 1999 8.30 Kd=5nM // 1bzf.pdf (TMQ) +1dtt 3.00 2000 8.30 IC50=5nM // 1dtt.pdf (FTC) +1hv5 2.60 2001 8.30 Ki=5nM // 1hv5.pdf (RXP) +1lqf 2.50 2002 8.30 IC50=5nM // 1lqf.pdf (BGD) +1okz 2.51 2004 8.30 IC50=5nM // 1okz.pdf (UCN) +1q6t 2.30 2003 8.30 IC50=5nM // 1q6t.pdf (600) +1qbq 2.40 1999 8.30 Ki=5nM // 1qbq.pdf (HFP) +1rej 2.20 2004 8.30 Ki=5nM // 1rej.pdf (B1L) +1rww 2.80 2004 8.30 Ki=5nM // 1rww.pdf (OQB) +1s17 1.95 2004 8.30 IC50<5nM // 1s17.pdf (GNR) +1sve 2.49 2005 8.30 IC50=5nM // 1sve.pdf (I01) +1tft NMR 2005 8.30 Kd=0.005uM // 1tft.pdf (997) +1tom 1.80 1997 8.30 Ki=5nM // 1tom.pdf (MIN) +1u3r 2.21 2005 8.30 IC50=5nM // 1u3r.pdf (338) +1uv5 2.80 2004 8.30 IC50=0.005uM // 1uv5.pdf (BRW) +1yt9 3.00 2005 8.30 IC50=0.005uM // 1yt9.pdf (OIS) +1zzl 2.00 2005 8.30 IC50=5.0nM // 1zzl.pdf (TZY) +2aeb 1.29 2005 8.30 Kd=5nM // 2aeb.pdf (ABH) +2cen 1.70 2007 8.30 Ki=5nM // 2cej.pdf (4AH) +2gv2 1.80 2006 8.30 IC50=5nM // 2gv2.pdf (9-mer) +2hrp 2.20 1997 8.30 Kd=5nM // 2hrp.pdf (10-mer) +2imd 1.60 2007 8.30 Kd=5nM // 2imd.pdf (GSH) +2iqg 1.70 2007 8.30 IC50=5nM // 2iqg.pdf (F2I) +2nv7 2.10 2007 8.30 IC50=5nM // 2nv7.pdf (555) +2pe1 2.14 2007 8.30 IC50=5nM // 2pe0.pdf (517) +2pll 1.90 2007 8.30 Kd=5nM // 2pll.pdf (ABH) +2pvk 1.90 2008 8.30 Ki=5nM // 2pvh.pdf (P45) +2qmd 1.65 2008 8.30 IC50=5nM // 2qk5.pdf (CS7) +2rd6 2.30 2008 8.30 Ki=5nM // 2rd6.pdf (78P) +2rfn 2.50 2007 8.30 IC50=5nM // 2rfn.pdf (AM7) +2rku 1.95 2008 8.30 IC50=5.0nM // 2rku.pdf (R78) +2v7a 2.50 2007 8.30 Kd=0.005uM // 2v7a.pdf (627) +2v95 1.93 2007 8.30 Kd=5.0nM // 2v95.pdf (HCY) +2x81 2.91 2010 8.30 IC50=5nM // 2x81.pdf (ZZL) +2ydj 1.85 2012 8.30 IC50=5nM // 2ydi.pdf (YDJ) +2yoj 1.76 2013 8.30 IC50=5nM // 2yoj.pdf (8Y6) +3atu 1.65 2011 8.30 Kd=5.00nM // 3atu.pdf (ADP) +3bc5 2.27 2008 8.30 IC50=5nM // 3bc5.pdf (ZAA) +3bjm 2.35 2008 8.30 Kd=5nM // 3bjm.pdf (BJM) +3cid 1.80 2008 8.30 IC50=5nM // 3cib.pdf (318) +3d20 1.05 2008 8.30 Ki=5nM // 3cyw.pdf (017) +3fqe 2.50 2009 8.30 Ki=5nM // 3fqe.pdf (P5C) +3fyj 3.80 2009 8.30 IC50=5nM // 3fyj.pdf (B97) +3g0d 2.39 2010 8.30 IC50=5nM // 3g0b.pdf (XIH) +3g0g 2.45 2010 8.30 IC50=5nM // 3g0b.pdf (RUM) +3g86 2.20 2009 8.30 IC50=5nM // 3g86.pdf (T18) +3gjw 2.30 2010 8.30 Ki=5nM // 3gjw.pdf (GJW) +3gn7 2.50 2010 8.30 Ki=5nM // 3gn7.pdf (3GN) +3h5s 2.00 2009 8.30 IC50=5nM // 3h5s.pdf (H5S) +3h98 1.90 2009 8.30 IC50=5nM // 3h98.pdf (B5P) +3hku 1.80 2009 8.30 Ki=5nM // 3hku.pdf (TOR) +3hvi 1.20 2009 8.30 Ki=5nM // 3hvi.pdf (619) +3jy0 2.40 2009 8.30 Ki=5nM // 3jy0.pdf (LYG) +3lxl 1.74 2010 8.30 IC50=5nM // 3lxl.pdf (IZA) +3ly2 2.60 2010 8.30 IC50=5nM // 3ly2.pdf (Z72) +3ocb 2.70 2010 8.30 IC50=5nM // 3ocb.pdf (XM1) +3oct 1.95 2010 8.30 IC50=5nM // 3oct.pdf (1N1) +3ot3 1.44 2010 8.30 IC50=5nM // 3ot3.pdf (22K) +3rvg 2.50 2012 8.30 IC50=5nM // 3rvg.pdf (17P) +3skf 3.00 2011 8.30 IC50=5nM // 3skf.pdf (PB7) +3tyq 1.60 2012 8.30 IC50=5nM // 3tyq.pdf (HI4) +3zps 1.55 2013 8.30 Ki=5.0nM // 3zps.pdf (EQM) +4afg 2.00 2012 8.30 Ki=5nM // 4afg.pdf (QMR) +4az3 2.04 2012 8.30 IC50=0.005uM // 4az0.pdf (S35) +4bea 2.57 2013 8.30 Kd=5.0nM // 4bea.pdf (13-mer) +4cwr 2.00 2014 8.30 Ki=0.005uM // 4cwf.pdf (HAJ) +4dus 2.50 2012 8.30 IC50=5.0nM // 4dus.pdf (0MP) +4ejn 2.19 2012 8.30 IC50=5nM // 4ejn.pdf (0R4) +4elb 2.60 2013 8.30 Ki=5.0nM // 4elb.pdf (34R/34S) +4emv 1.70 2012 8.30 IC50=0.005uM // 4em7.pdf (0R9) +4fob 1.90 2012 8.30 IC50=5nM // 4fob.pdf (0US) +4gfn 1.90 2013 8.30 Ki=5nM // 4gee.pdf (SUY) +4gtq 2.60 2012 8.30 IC50<5nM // 4gtm.pdf (7TQ) +4gtr 2.20 2012 8.30 IC50<5nM // 4gtm.pdf (7TR) +4hgs 2.40 2012 8.30 IC50=5nM // 4hgs.pdf (15G) +4i6f 2.90 2013 8.30 IC50=5nM // 4i5m.pdf (1C7) +4i6h 1.91 2013 8.30 IC50=5nM // 4i5m.pdf (1C8) +4jps 2.20 2014 8.30 IC50=0.005uM // 4jps.pdf (1LT) +4jzd 2.20 2013 8.30 IC50=5nM // 4jzd.pdf (1NJ) +4kcg 2.09 2014 8.30 IC50=5nM // 4kcg.pdf (1QC) +4l4l 2.12 2014 8.30 IC50=0.005uM // 4l4l.pdf (1XC) +4lwu 1.14 2014 8.30 IC50=0.005uM // 4lwt.pdf (20U) +4n1u 1.60 2014 8.30 IC50=5.0nM // 4n1t.pdf (2GE) +4nus 2.39 2014 8.30 IC50=5nM // 4nus.pdf (2NK) +4o0b 1.93 2014 8.30 Ki=5nM // 4o04.pdf (2QA) +4o5b 2.37 2014 8.30 IC50=5.03nM // 4o0j.pdf (LF9) +4ohk 2.80 2014 8.30 IC50=5nM // 4ohk.pdf (2TE) +4olh 2.40 2014 8.30 IC50=5nM // 4olh.pdf (2TO) +4qo4 1.70 2014 8.30 IC50=5nM // 4qo4.pdf (35S) +4rx7 1.80 2015 8.30 IC50=5nM // 4rx7.pdf (3YV) +4wki 1.60 2014 8.30 IC50=5nM // 4wk7.pdf (3PW) +4x6p 1.93 2015 8.30 Ki=5nM // 4x6m.pdf (3YU) +4xhk 1.90 2015 8.30 IC50=5nM // 4x7q.pdf (3YR) +4ynk 2.30 2016 8.30 IC50=5nM // 4ynk.pdf (YW2) +4ztr 2.85 2016 8.30 Kd=5nM // 4zs0.pdf (4RJ) +4zy6 2.15 2015 8.30 Ki=5nM // 4zy4.pdf (4T6) +5a0b 2.23 2015 8.30 IC50=5nM // 5a09.pdf (JJX) +5am3 2.20 2015 8.30 IC50=0.005uM // 5ai0.pdf (AUB) +5buj 1.85 2015 8.30 IC50=0.005uM // 5bue.pdf (4VB) +5bvo 1.98 2015 8.30 IC50=0.005uM // 5bvk.pdf (4VE) +5cxh 1.90 2015 8.30 IC50=5nM // 5cxh.pdf (55M) +5e80 2.60 2016 8.30 Kd=5nM // 5e80.pdf (5KP) +5he7 1.71 2016 8.30 Ki=5nM // 5hd0.pdf (60X) +5j7b 2.53 2016 8.30 IC50=5nM // 5j79.pdf (6GD) +5j8z 1.70 2016 8.30 Ki=5.0nM // 5j8z.pdf (FC4) +5jfr 1.60 2016 8.30 IC50=5nM // 5jfr.pdf (6KP) +5k76 2.74 2017 8.30 IC50=0.005uM // 5k72.pdf (6R1) +5kcv 2.70 2016 8.30 IC50=5nM // 5kcv.pdf (6S1) +5kdr 2.60 2016 8.30 Ki=5nM // 5kdr.pdf (YT5) +5khm 1.48 2016 8.30 Ki=5nM // 5khm.pdf (XNH) +5kpk 2.40 2018 8.30 IC50=0.005uM // 5kpk.pdf (6VK) +5t2b 2.30 2017 8.30 IC50=5.0nM // 5t23.pdf (74O) +5tiu 1.49 2017 8.30 IC50=5nM // 5tiu.pdf (7CU) +5tqf 1.85 2017 8.30 Ki<5nM // 5tqe.pdf (7KR) +5uac 3.80 2017 8.30 IC50<0.005uM // 5uac.pdf (RFP) +5uox 2.50 2017 8.30 IC50=5.01nM // 5uor.pdf (8GY) +5uy8 2.39 2018 8.30 IC50<5nM // 5uy8.pdf (8UM) +5v3h 2.69 2018 8.30 Kd=5nM // 5v37.pdf (8WG) +5w5k 2.70 2018 8.30 IC50=5nM // 5w5k.pdf (K70) +5x26 2.95 2018 8.30 IC50=5nM // 5x26.pdf (7XO) +5x5o 1.87 2017 8.30 IC50=5nM // 5x5o.pdf (7Z0) +5xs2 2.04 2017 8.30 IC50=0.005uM // 5xqx.pdf (8D6) +5yea 1.81 2018 8.30 IC50=5nM // 5ye7.pdf (8U9) +5z1d 2.28 2019 8.30 IC50=5nM // 5z1d.pdf (95U) +5z1e 2.30 2019 8.30 IC50=5nM // 5z1d.pdf (95U) +5ztn 2.50 2018 8.30 IC50=5nM // 5ztn.pdf (CUR) +6aaj 2.37 2018 8.30 IC50=5.0nM // 6aah.pdf (9T6) +6b4w 2.90 2017 8.30 IC50=0.005uM // 6b4w.pdf (CQ7) +6b8j 2.60 2017 8.30 IC50=0.005uM // 6b8j.pdf (65C) +6bfd 1.62 2017 8.30 IC50=0.005uM // 6bfd.pdf (DJS) +6bkw 1.50 2018 8.30 IC50=5nM // 6bik.pdf (DXM) +6c4g 2.39 2018 8.30 IC50=0.005uM // 6c4g.pdf (EQG) +6c6o 2.30 2018 8.30 IC50=0.005uM // 6apz.pdf (ENG) +6cmj 2.40 2018 8.30 IC50=5nM // 6cmj.pdf (F6J) +6cn6 2.45 2018 8.30 IC50=5.0nM // 6cn5.pdf (F7J) +6en4 3.08 2018 8.30 IC50=5nM // 6en4.pdf (BGZ) +6f23 1.84 2018 8.30 IC50=0.005uM // 6f1x.pdf (C8Z) +6hcv 2.20 2019 8.30 IC50=5nM // 6agt.pdf (FYE) +6jt3 2.40 2019 8.30 IC50=5.0nM // 6jt3.pdf (C83) +6ma3 2.00 2018 8.30 Kd=0.005uM // 6ma1.pdf (JAJ) +6q7a 2.20 2019 8.30 IC50=5nM // 6q6m.pdf (HKZ) +6rna 2.62 2019 8.30 IC50=5nM // 6rn8.pdf (KA2) +1rgj NMR 2003 8.31 IC50=4.9nM // 1rgj.pdf (13-mer) +2hs2 1.22 2006 8.31 Ki=4.9nM // 2hs2.pdf (017) +3dc3 1.70 2009 8.31 Ki=4.9nM // 3d8w.pdf (AZM) +4acd 2.60 2012 8.31 Ki=4.9nM // 4acc.pdf (GR9) +4csj 2.30 2014 8.31 IC50=4.9nM // 4csj.pdf (NN7) +4ddl 2.07 2012 8.31 IC50=4.9nM // 4ddl.pdf (0JQ) +5dyw 2.50 2017 8.31 IC50=4.9nM // 5dyt.pdf (5HF) +5nxo 1.20 2018 8.31 Ki=4.9nM // 5nxg.pdf (9HK) +5oah 1.80 2018 8.31 Kd=4.9nM // 5oah.pdf (95B) +5tnt 1.40 2017 8.31 IC50=4.9nM // 5tno.pdf (7GQ) +6das 1.80 2018 8.31 Ki=4.94nM // 6d9x.pdf (G2D) +6qav 2.05 2019 8.31 Kd=4.9nM // 6qas.pdf (HVH) +2dq7 2.80 2006 8.32 IC50=4.8nM // 2dq7.pdf (STU) +2fdd 1.58 2006 8.32 IC50=4.8nM // 2fdd.pdf (385) +2gj5 2.40 2007 8.32 Kd=4.74nM // 2gj5.pdf (VD3) +2qtb 2.25 2007 8.32 IC50=4.8nM // 2qt9.pdf (474) +2xhr 2.20 2010 8.32 Kd=4.8nM // 2xdk.pdf (C0P) +2yi7 1.40 2012 8.32 Kd=4.8nM // 2yi0.pdf (BZ8) +3qak 2.71 2011 8.32 Ki=4.75nM // 3qak.pdf (UKA) +3tv6 3.30 2011 8.32 IC50=4.8nM // 3tv6.pdf (B0R) +4bbg 2.75 2013 8.32 Ki=4.8nM // 4bbg.pdf (V02) +4gih 2.00 2013 8.32 Ki=0.0048uM // 4gfm.pdf (0X5) +4jwk 1.87 2013 8.32 Kd=4.79nM // 4jwk.pdf (CTN) +4kin 1.97 2013 8.32 IC50=4.8nM // 4kin.pdf (1M8) +4pee 1.95 2014 8.32 Ki=4.8nM // 4pcs.pdf (2OX) +4z16 2.90 2016 8.32 IC50=4.8nM // 4z16.pdf (4LH) +5a3u 3.30 2015 8.32 IC50=4.8nM // 5a3u.pdf (R8J) +5c2a 2.00 2015 8.32 Ki=4.8nM // 5c1w.pdf (4Y2) +5czm 1.30 2016 8.32 Kd=4.8nM // 5cxa.pdf (R47) +5eef 2.15 2016 8.32 Ki=4.8nM // 5edu.pdf (TSN) +5ehe 1.50 2016 8.32 Kd=4.8nM // 5dog.pdf (WWO) +6aam 1.98 2018 8.32 IC50=4.8nM // 6aah.pdf (9T6) +6enm 1.59 2018 8.32 IC50=4.8nM // 6ekn.pdf (LPW) +6oe3 2.90 2019 8.32 IC50=4.8nM // 6oe3.pdf (M9A) +1hwr 1.80 1999 8.33 Ki=4.70nM // 1hwr.pdf (216) +1u9q 2.30 2005 8.33 IC50=4.7nM // 1u9q.pdf (186) +2wj2 2.55 2009 8.33 Ki=4.7nM // 2wj1.pdf (OL1) +3ns7 2.60 2011 8.33 Ki=4.68nM // 3ns7.pdf (3NS) +3sdi 2.65 2012 8.33 IC50=4.7nM // 3sdi.pdf (3SD) +3sw2 2.42 2011 8.33 Ki=4.71nM // 3sw2.pdf (FI1) +4eev 1.80 2013 8.33 IC50=4.7nM // 4eev.pdf (L1X) +4htx 1.90 2013 8.33 IC50=4.7nM // 4htx.pdf (19F) +4i33 1.90 2013 8.33 IC50=4.7nM // 4i31.pdf (17-mer) +4z1k 1.35 2015 8.33 Ki=4.7nM // 4z0q.pdf (4KB) +5fky 1.80 2016 8.33 Ki=4.7nM // 5fky.pdf (2J4) +6b5o 2.19 2018 8.33 Kd=4.66nM // 6b5l.pdf (15-mer) +6gcr 2.30 2019 8.33 IC50=4.7nM // 6gcr.pdf (EUW) +1bzy 2.00 1999 8.34 Kd=4.6nM // 1bzy.pdf (IMU) +1uwb 3.20 1997 8.34 IC50=4.6nM // 1uwb.pdf (TBO) +2qci 1.20 2008 8.34 Ki=4.6nM // 2qci.pdf (065) +2wxl 1.99 2010 8.34 IC50=4.6nM // 2wxf.pdf (ZS4) +2xye 2.00 2011 8.34 Ki=4.6nM // 2xye.pdf (CXG) +3ay9 1.75 2011 8.34 Kd=4.55nM // 3atu.pdf (ADP) +3f82 2.50 2009 8.34 Ki=4.6nM // 3f82.pdf (353) +3lj7 2.30 2010 8.34 IC50=4.6nM // 3lj6.pdf (OHO) +3npc 2.35 2010 8.34 Kd=4.6nM // 3npc.pdf (B96) +4yhf 2.20 2015 8.34 IC50=4.6nM // 4yhf.pdf (4C9) +5es1 2.80 2015 8.34 IC50=4.6nM // 5es1.pdf (5RC) +5ime 2.22 2016 8.34 Ki=4.6nM // 5ime.pdf (6BZ) +5uit 1.84 2017 8.34 IC50=4.6nM // 5uiq.pdf (8CD) +5y24 1.92 2018 8.34 Kd=4.6nM // 5y24.pdf (6-mer) +5ywg 2.60 2019 8.34 Ki=4.56nM // 5ywg.pdf (92L) +6g39 1.45 2018 8.34 Kd=4.6nM // 6g33.pdf (5ID) +6jsg 2.30 2019 8.34 IC50=4.6nM // 6jse.pdf (C6U) +6mo4 1.84 2019 8.34 IC50=4.6nM // 6mo4.pdf (JWM) +1h23 2.15 2002 8.35 Ki=4.5nM // 1h23.pdf (E12) +1mj7 2.25 2003 8.35 Kd=4.50nM // 1mj7.pdf (HAL) +2uwd 1.90 2007 8.35 Kd=4.5nM // 2uwd.pdf (2GG) +2zxa 2.57 2009 8.35 Ki=4.47nM // 2zwz.pdf (ZXA) +3bgl 2.23 2008 8.35 IC50=4.5nM // 3bgl.pdf (RID) +3m6p 2.00 2011 8.35 Kd=4.5nM // 3m6p.pdf (BB2) +3nu5 1.29 2010 8.35 Ki=4.5nM // 3nu3.pdf (478) +4bf6 1.82 2014 8.35 Ki=4.5nM // 4bf1.pdf (X0Q) +4mvh 2.50 2013 8.35 IC50=4.5nM // 4muw.pdf (2F5) +4yml 1.75 2015 8.35 Ki=4.5nM // 4yml.pdf (4F0) +5amn 2.57 2016 8.35 IC50=4.5nM // 5amn.pdf (DTQ) +5edl 1.95 2016 8.35 Kd=4.5nM // 5edl.pdf (VIB) +5mi9 3.30 2017 8.35 Kd=4.5nM // 5mi8.pdf (GDP) +6bke 1.95 2018 8.35 IC50=4.5nM // 6bik.pdf (DVJ) +6cqf 2.25 2018 8.35 IC50=4.5nM // 6cqd.pdf (F97) +6dtx 3.33 2019 8.35 IC50=4.5nM // 6dtw.pdf (H9Y) +9hvp 2.80 1992 8.35 Ki=4.5nM // 9hvp.pdf (0E9) +1bb0 2.10 1999 8.36 Ki=4.4nM // 1bb0.pdf (0IV) +1d4j 1.81 2002 8.36 Ki=4.40nM // 1d4j.pdf (MSC) +3d83 1.90 2008 8.36 Ki=4.4nM // 3d83.pdf (GK6) +3g45 2.63 2010 8.36 IC50=4.4nM // 3g45.pdf (988) +3kek 1.97 2010 8.36 Ki=4.4nM // 3kec.pdf (3EK) +3oj8 1.90 2011 8.36 Kd=4.4nM // 3oj8.pdf (OJ8) +3r7o 2.30 2012 8.36 Kd=4.4nM // 3q6w.pdf (M61) +3wiz 2.45 2013 8.36 IC50=4.4nM // 3wix.pdf (LC6) +4e6q 1.95 2012 8.36 Ki=4.4nM // 4e4l.pdf (0NV) +4g3f 1.64 2012 8.36 Ki=4.4nM // 4g3e.pdf (0WB) +4gzf 2.05 2013 8.36 IC50=4.4nM // 4gye.pdf (6-mer) +4k19 2.74 2013 8.36 Kd=4.4nM // 4k19.pdf (1OD) +4lts 1.69 2013 8.36 IC50=4.4nM // 4lts.pdf (LTS) +4y2b 2.20 2015 8.36 IC50=4.4nM // 4y2b.pdf (EPK) +5dls 2.15 2015 8.36 IC50=4.4nM // 5dls.pdf (5CV) +5k0x 2.23 2017 8.36 IC50=4.4nM // 5k0x.pdf (K0X) +1ouy 2.50 2003 8.37 IC50=4.3nM // 1ouy.pdf (094) +2fjp 2.40 2006 8.37 IC50=4.3nM // 2fjp.pdf (S14) +2nmy 1.10 2007 8.37 Ki=4.3nM // 2nmw.pdf (ROC) +2nmz 0.97 2007 8.37 Ki=4.3nM // 2nmw.pdf (ROC) +2nnk 1.25 2007 8.37 Ki=4.3nM // 2nmw.pdf (ROC) +2nnp 1.20 2007 8.37 Ki=4.3nM // 2nmw.pdf (ROC) +2xdw 1.35 2010 8.37 Ki=4.3nM // 2xdw.pdf (3-mer) +3h0z 2.92 2009 8.37 IC50=4.3nM // 3h0y.pdf (45B) +3q6k 2.52 2011 8.37 Kd=4.3nM // 3q6k.pdf (SRO) +3t1a 2.40 2011 8.37 Ki=4.3nM // 3t19.pdf (5MA) +3tcp 2.69 2012 8.37 Ki=4.3nM // 3tcp.pdf (CKJ) +3wyx 2.90 2015 8.37 IC50=4.3nM // 3wyx.pdf (O38) +4bao 1.87 2013 8.37 Ki=4.29nM // 4bah.pdf (MVF) +4v24 1.80 2014 8.37 Ki=4.3nM // 4v24.pdf (GYR) +4ye3 1.35 2015 8.37 Ki=4.3nM // 4ye3.pdf (G04) +5efb 2.54 2016 8.37 Ki=4.3nM // 5edu.pdf (5OK) +5hk1 2.51 2016 8.37 Ki=4.3nM // 5hk1.pdf (61W) +5m6u 2.85 2017 8.37 IC50=4.3nM // 5m6u.pdf (7KA) +5zk5 2.25 2019 8.37 Kd=4.3nM // 5zk5.pdf (17-mer) +6byz 2.96 2019 8.37 Ki=4.3nM // 6byz.pdf (J18) +6c0n 2.00 2018 8.37 IC50=4.3nM // 6c0j.pdf (K5C) +6g9d 1.80 2018 8.37 IC50=4.3nM // 6g8x.pdf (ER8) +6n7a 1.33 2019 8.37 Ki=4.3nM // 6n7a.pdf (KEV) +1k21 1.86 2002 8.38 Ki=4.2nM // 1k21.pdf (IGN) +1mu6 1.99 2004 8.38 Ki=4.2nM // 1mu6.pdf (CDA) +3hab 2.10 2009 8.38 IC50=4.2nM // 3hab.pdf (677) +3qkd 2.02 2011 8.38 Kd=4.2nM // 3qkd.pdf (HI0) +3zpu 1.80 2013 8.38 Ki=4.2nM // 3zps.pdf (M8B) +4a6b 1.80 2012 8.38 Ki=4.2nM // 4a6b.pdf (QG8) +4ere 1.80 2012 8.38 IC50=4.2nM // 4ere.pdf (0R2) +4g3e 2.50 2012 8.38 Ki=4.2nM // 4g3e.pdf (0WC) +4xv1 2.47 2015 8.38 IC50=0.0042uM // 4xv1.pdf (904) +5d21 1.90 2015 8.38 Kd=4.2nM // 5d21.pdf (56N) +5tq4 2.30 2017 8.38 IC50=4.2nM // 5tq3.pdf (7GY) +6g3a 1.43 2018 8.38 Kd=4.2nM // 6g33.pdf (5ID) +6g97 1.90 2018 8.38 IC50=4.2nM // 6g8x.pdf (EQZ) +6hzx 2.91 2019 8.38 Kd=4.2nM // 6hzx.pdf (10-mer) +1it6 2.00 2002 8.39 Ki=4.1nM // 1it6.pdf (CYU) +1lzq 2.20 2003 8.39 Ki=4.1nM // 1lzq.pdf (0ZQ) +1x7b 2.30 2005 8.39 IC50=4.1nM // 1x7b.pdf (041) +3dpk 1.95 2009 8.39 IC50=4.1nM // 3dpk.pdf (8C5) +4p1r 2.24 2014 8.39 IC50=4.1nM // 4p0n.pdf (2KR) +4qyg 1.75 2014 8.39 IC50=4.1nM // 4qye.pdf (3DW) +4u3f 3.23 2015 8.39 Ki=4.1nM // 4u3f.pdf (Y52) +5hcx 2.60 2016 8.39 Ki=4.1nM // 5hcx.pdf (60B) +5qtu 2.53 2019 8.39 Ki=4.1nM // 5qtt.pdf (QEV) +6ayr 1.95 2018 8.39 Ki=4.1nM // 6ayo.pdf (BIG) +6g9j 1.98 2018 8.39 IC50=4.1nM // 6g8x.pdf (ERK) +1a4g 2.20 1999 8.40 IC50=0.004uM // 1a4g.pdf (ZMR) +1aaq 2.50 1994 8.40 Ki=4.0nM // 1aaq.pdf (PSI) +1b6m 1.85 2000 8.40 Ki=4nM // 1b6m.pdf (PI6) +1fd0 1.38 2002 8.40 Kd=4nM // 1fd0.pdf (254) +1fq5 2.40 2000 8.40 Ki=4.0nM // 1fq5.pdf (0GM) +1fzk 1.70 2001 8.40 Kd=4nM // 1fzk.pdf (9-mer) +1jil 2.20 2001 8.40 IC50=4nM // 1jil.pdf (485) +1k22 1.93 2002 8.40 Ki=4nM // 1k22.pdf (MEL) +1mtr 1.75 1996 8.40 Ki=4nM // 1mtr.pdf (PI6) +1nd5 2.90 2002 8.40 IC50=4nM // 1nd5.pdf (2BF) +1o47 1.80 2004 8.40 IC50=4nM // 1o47.pdf (822) +1q3w 2.30 2003 8.40 IC50=4nM // 1q3w.pdf (ATU) +1s64 2.55 2004 8.40 Ki=4nM // 1s64.pdf (778) +1w4l 2.16 2004 8.40 IC50=4nM // 1w4l.pdf (GL8) +1w5x 1.90 2004 8.40 Ki=4.0nM // 1w5x.pdf (BE5) +1w7x 1.80 2005 8.40 Ki=0.004uM // 1w7x.pdf (413) +1z1h 1.85 2005 8.40 Ki=4nM // 1z1h.pdf (HBB) +1zpa 2.02 2005 8.40 Ki=4nM // 1zpa.pdf (A83) +2al5 1.65 2005 8.40 Ki=4nM // 2al5.pdf (FWD) +2baj 2.25 2005 8.40 Kd=4.0nM // 2baj.pdf (1PP) +2j95 2.01 2007 8.40 Ki=4nM // 2j94.pdf (GSX) +2oic 2.40 2007 8.40 IC50=4nM // 2oic.pdf (STU) +2oqv 2.80 2007 8.40 Ki=4nM // 2oqi.pdf (MA9) +2ovy 1.80 2007 8.40 Ki=4nM // 2o8h.pdf (PFJ) +2pe2 2.13 2007 8.40 IC50=4nM // 2pe2.pdf (464) +2qbp 2.50 2008 8.40 Ki=0.004uM // 2qbp.pdf (527) +2rl5 2.65 2008 8.40 IC50=4nM // 2rl5.pdf (2RL) +2uwl 1.90 2007 8.40 Ki=4nM // 2uwl.pdf (895) +2vsl 2.10 2008 8.40 Ki=4nM // 2vsl.pdf (4-mer) +2xyn 2.81 2010 8.40 Kd=4nM // 2xyn.pdf (VX6) +2y82 2.20 2011 8.40 Ki=4nM // 2y7z.pdf (930) +2zda 1.73 2008 8.40 Ki=4nM // 2zc9.pdf (32U) +3b68 1.90 2008 8.40 Ki=4nM // 3b5r.pdf (B68) +3bl7 2.31 2008 8.40 IC50=4nM // 3bl7.pdf (DD1) +3coh 2.70 2009 8.40 IC50=4nM // 3coh.pdf (83H) +3d0e 2.00 2008 8.40 Ki=4nM // 3d0e.pdf (G93) +3efw 2.29 2008 8.40 IC50=4nM // 3efw.pdf (AK8) +3ekn 2.20 2008 8.40 IC50=4nM // 3ekn.pdf (GS3) +3el9 1.60 2009 8.40 Kd=4.00nM // 3ekp.pdf (DR7) +3eos 1.78 2009 8.40 Ki=4nM // 3eos.pdf (PK2) +3frg 1.70 2010 8.40 IC50=3.98nM // 3frg.pdf (SK4) +3gz9 2.00 2009 8.40 IC50=4nM // 3gz9.pdf (D32) +3k9x 1.90 2009 8.40 IC50=4nM // 3k9x.pdf (MBM) +3kwz 1.49 2010 8.40 IC50=4nM // 3kw9.pdf (KWZ) +3nrm 3.05 2010 8.40 IC50=4nM // 3nrm.pdf (NRM) +3ook 2.29 2011 8.40 IC50=4nM // 3ook.pdf (OOK) +3qrj 1.82 2011 8.40 IC50=4nM // 3qri.pdf (919) +3qxv 2.50 2011 8.40 Kd=4nM // 3qxt.pdf (MTX) +3r2b 2.90 2011 8.40 IC50=4nM // 3r1n.pdf (05B) +3s4q 2.27 2012 8.40 IC50=4nM // 3s4q.pdf (NK0) +3s74 1.40 2011 8.40 Kd=4nM // 3s71.pdf (03T) +3str 1.75 2011 8.40 Ki=3.96nM // 3str.pdf (3LI) +3sww 2.00 2011 8.40 Ki=4nM // 3sww.pdf (KXB) +3ttz 1.63 2011 8.40 IC50=4nM // 3ttz.pdf (07N) +3u4w 1.90 2012 8.40 IC50<0.004uM // 3u4w.pdf (5-mer) +3vap 2.66 2012 8.40 IC50<4nM // 3vap.pdf (0FY) +3zxz 1.80 2011 8.40 Ki=0.004uM // 3zxz.pdf (KRW) +4aoi 1.90 2012 8.40 Ki=0.004uM // 3zxz.pdf (4K0) +4at3 1.77 2012 8.40 IC50=0.004uM // 4at3.pdf (LTI) +4b8o 2.08 2013 8.40 Kd=4.0nM // 2ynr.pdf (11-mer) +4bck 2.05 2013 8.40 Ki=4nM // 4bcf.pdf (T3E) +4bgh 1.95 2013 8.40 IC50=4nM // 4bgh.pdf (3I6) +4c61 2.45 2014 8.40 IC50=0.004uM // 4c61.pdf (LMM) +4cnh 1.90 2014 8.40 Ki=4.0nM // 4cli.pdf (3U9) +4dk5 2.95 2012 8.40 Ki=4nM // 4dk5.pdf (0KO) +4fzc 2.80 2012 8.40 IC50=4nM // 4fzc.pdf (4-mer) +4jai 3.20 2013 8.40 IC50=4nM // 4jai.pdf (XU2) +4jsr 1.70 2013 8.40 IC50=0.004uM // 4jsr.pdf (1NQ) +4l52 2.54 2013 8.40 IC50=4nM // 4l3p.pdf (1UL) +4lxk 2.05 2013 8.40 IC50=4nM // 4lxa.pdf (1YT) +4mqu 2.22 2014 8.40 IC50=0.004uM // 4mqu.pdf (MG9) +4nh7 2.00 2014 8.40 Ki=4nM // 4nh7.pdf (E0G) +4nw6 1.74 2014 8.40 IC50=4nM // 4nw5.pdf (2NS) +4px6 1.60 2014 8.40 IC50=4nM // 4px6.pdf (2X6) +4qmy 1.88 2015 8.40 IC50=0.004uM // 4qml.pdf (STU) +4ra5 2.61 2014 8.40 IC50=4nM // 4ra4.pdf (3L0) +4rcf 1.78 2014 8.40 IC50=4nM // 4rce.pdf (3LO) +4ual 1.71 2014 8.40 Ki=4nM // 4uak.pdf (3FV) +4uro 2.59 2014 8.40 IC50<4nM // 4url.pdf (NOV) +4uyn 1.90 2014 8.40 IC50=4nM // 4uyn.pdf (Y3M) +4x7k 1.80 2015 8.40 IC50=4nM // 4x7h.pdf (3Z3) +4z3v 1.60 2015 8.40 IC50=4nM // 4z3v.pdf (4L6) +5a3t 1.90 2015 8.40 IC50=0.004uM // 4uf0.pdf (MMK) +5bmm 2.50 2016 8.40 IC50<0.004uM // 5bmm.pdf (5-mer) +5ccm 2.30 2015 8.40 IC50=4nM // 5ccm.pdf (4ZX) +5cs2 1.65 2015 8.40 IC50=0.004uM // 5cs2.pdf (7-mer) +5csw 2.66 2016 8.40 Kd=4nM // 5csw.pdf (P06) +5d9k 2.55 2015 8.40 IC50=0.004uM // 5d9k.pdf (584) +5dxu 2.64 2016 8.40 Ki=4nM // 5dxh.pdf (5H5) +5e91 2.42 2016 8.40 IC50=0.004uM // 5e91.pdf (5L4) +5em6 2.78 2015 8.40 Ki=0.004uM // 5em6.pdf (5Q3) +5fa7 1.67 2016 8.40 Kd=0.004uM // 5fa7.pdf (5VR) +5g57 1.73 2017 8.40 Ki=3.98nM // 5g2b.pdf (6M5) +5hd0 1.65 2016 8.40 Ki=4nM // 5hd0.pdf (60Y) +5hg7 1.85 2016 8.40 Ki=4nM // 5hg5.pdf (630) +5jrs 1.97 2016 8.40 IC50=4nM // 5jrs.pdf (6MV) +5laz 1.66 2016 8.40 IC50=4nM // 5lav.pdf (6ST) +5ll4 1.12 2017 8.40 Kd=4nM // 5ll4.pdf (6YH) +5ody 1.15 2018 8.40 Kd=4.0nM // 5oax.pdf (9SK) +5org 1.99 2017 8.40 Kd=0.004uM // 5org.pdf (6DB) +5ufi 2.58 2017 8.40 Ki=4.0nM // 5ufi.pdf (8B1) +5x28 2.95 2018 8.40 IC50=4nM // 5x26.pdf (7XU) +6agt 1.95 2019 8.40 IC50=4nM // 6agt.pdf (9X0) +6f3d 2.38 2018 8.40 IC50=0.004uM // 6f3d.pdf (CJT) +6g2s 2.20 2019 8.40 Kd=4.01nM // 6g2r.pdf (EJN) +6g9h 1.73 2018 8.40 IC50=4.0nM // 6g8x.pdf (ERW) +6gue 1.99 2018 8.40 Kd=4nM // 6gu2.pdf (FB8) +6n9p 2.23 2019 8.40 IC50=4nM // 6n9p.pdf (KHD) +6oyw 2.60 2019 8.40 IC50=4nM // 6oyt.pdf (NKJ) +6rfj 2.61 2019 8.40 IC50=0.004uM // 6rfi.pdf (K1E) +6sdd 1.93 2019 8.40 Kd=4nM // 6sd9.pdf (353) +1e4h 1.80 2000 8.41 Kd=3.9nM // 1e4h.pdf (PBR) +1g48 1.86 2000 8.41 Kd=3.9nM // 1g48.pdf (F6B) +1i9p 1.92 2001 8.41 Kd=3.9nM // 1i9p.pdf (IOE) +1i9q 1.80 2001 8.41 Kd=3.9nM // 1i9q.pdf (IOF) +1w96 1.80 2005 8.41 Kd=3.9nM // 1w96.pdf (S1A) +2am9 1.64 2006 8.41 IC50=3.9nM // 2am9.pdf (TES) +2w6c 2.69 2009 8.41 IC50=3.9nM // 2w6c.pdf (BM4) +3mvm 2.00 2010 8.41 IC50=3.9nM // 3mvl.pdf (39P) +3oxc 1.16 2010 8.41 Ki=3.9nM // 2nmw.pdf (ROC) +4agd 2.81 2012 8.41 Ki=3.9nM // 4ag8.pdf (B49) +4ngt 2.31 2014 8.41 Ki=3.88nM // 4ngt.pdf (J42) +5ak2 2.19 2015 8.41 IC50=0.0039uM // 5ak2.pdf (85Z) +6aah 1.83 2018 8.41 IC50=3.9nM // 6aah.pdf (9T6) +6cvy 1.80 2018 8.41 Ki=3.9nM // 6cvw.pdf (FHD) +6mum 3.06 2019 8.41 IC50=3.9nM // 6mul.pdf (K47) +6mzq 2.00 2019 8.41 IC50=3.9nM // 6mzq.pdf (TZ0) +6mzw 2.20 2019 8.41 IC50=3.9nM // 6mzq.pdf (TZ0) +6q9l 1.13 2019 8.41 IC50=3.9nM // 6q96.pdf (HTZ) +1bwb 1.80 1998 8.42 Ki=3.8nM // 1bwb.pdf (146) +1htg 2.00 1994 8.42 IC50=3.8nM // 1htg.pdf (G37) +1i9o 1.86 2001 8.42 Kd=3.8nM // 1i9o.pdf (IOC) +2g5p 2.40 2006 8.42 Ki=3.8nM // 2g5p.pdf (ADF) +2isc 2.70 2007 8.42 Kd=3.8nM // 2i4t.pdf (223) +4ezj 2.67 2013 8.42 IC50=3.8nM // 4ezj.pdf (0SC) +4hbp 2.91 2013 8.42 IC50=3.8nM // 4hbp.pdf (17J) +4ksy 1.88 2013 8.42 Kd=3.79nM // 4ksy.pdf (1SY) +4wa9 2.20 2015 8.42 Ki=3800pM // 4twp.pdf (AXI) +5c4s 2.23 2015 8.42 IC50=3.8nM // 4ypq.pdf (4Y5) +5icp 2.18 2016 8.42 IC50=3.8nM // 5icp.pdf (69Z) +5vl2 1.90 2018 8.42 Kd=3.77nM // 5vl2.pdf (9EG) +6jsn 2.60 2019 8.42 IC50=3.8nM // 6jse.pdf (C7O) +1jje 1.80 2001 8.43 IC50=3.7nM // 1jje.pdf (BYS) +2c8w 1.96 2006 8.43 IC50=3.7nM // 2c8w.pdf (C7M) +2xbv 1.66 2010 8.43 Kd=3.7nM // 2xbv.pdf (XBV) +2za5 2.30 2008 8.43 Ki=3.7nM // 2za5.pdf (2FF) +3nhi 1.43 2010 8.43 Kd=3.7nM // 3nhi.pdf (EAH) +3qlb 3.26 2011 8.43 Kd=3.7nM // 3qlb.pdf (2-mer) +3tam 2.51 2011 8.43 Ki=3.7nM // 3tam.pdf (M06) +3u7s 2.05 2012 8.43 Ki=3.7nM // 3ggt.pdf (017) +4cqe 2.30 2014 8.43 IC50=3.7nM // 4cqe.pdf (CQE) +4g3g 2.50 2012 8.43 Ki=3.7nM // 4g3e.pdf (0WA) +4y8x 1.90 2015 8.43 Ki=3.7nM // 4y8x.pdf (4GR) +4zk5 2.89 2015 8.43 IC50=3.7nM // 4zk5.pdf (4P4) +5dey 2.10 2016 8.43 Ki=3.7nM // 5dey.pdf (59T) +5exl 2.30 2016 8.43 Ki=3.7nM // 5exl.pdf (5SS) +5f2u 1.85 2016 8.43 Kd=3.7nM // 5f2u.pdf (4-mer) +5t66 1.95 2017 8.43 IC50=3.7nM // 5t66.pdf (C6S) +6ps5 2.90 2019 8.43 Ki=3.69nM // 6prz.pdf (SNP) +1bmn 2.80 1996 8.44 Ki=3.6nM // 1bmn.pdf (BM9) +1ynd 1.60 2005 8.44 IC50=3.6nM // 1ynd.pdf (SFA) +2rf2 2.40 2008 8.44 IC50=3.6nM // 2rf2.pdf (MRX) +2vc9 2.36 2008 8.44 Kd=3.6nM // 2vc9.pdf (NOK) +2xyf 1.80 2011 8.44 Ki=3.6nM // 2xyf.pdf (G40) +3uhm 1.26 2012 8.44 IC50=3.6nM // 3uhm.pdf (RFN) +3w1f 2.70 2013 8.44 IC50=3.67nM // 3w1f.pdf (1O5) +4bbe 1.90 2012 8.44 IC50=3.6nM // 4bbe.pdf (3O4) +4k1e 1.30 2014 8.44 Ki=3.59nM // 4k1e.pdf (14-mer) +4zae 1.86 2015 8.44 Ki=3.6nM // 4zae.pdf (4M1) +5kqx 2.40 2016 8.44 Ki=3.6nM // 5kqx.pdf (ROC) +5n0e 1.75 2017 8.44 Ki=3.6nM // 5n0d.pdf (8F3) +5v8q 1.44 2017 8.44 IC50=3.6nM // 5v8q.pdf (97A) +5voj 1.80 2017 8.44 Ki=3.6nM // 5voj.pdf (9H4) +6b31 3.18 2018 8.44 IC50=3.6nM // 6b31.pdf (CFJ) +1jq9 1.80 2002 8.45 Kd=3.57nM // 1jq9.pdf (5-mer) +6gbw 1.45 2019 8.45 Ki=3.51nM // 5jfd.pdf (EU5) +1a3e 1.85 1998 8.46 Kd=3.5nM // 1a3e.pdf (18-mer) +1bgo 2.30 1999 8.46 Ki=3.5nM // 1bgo.pdf (I10) +1iht 2.10 1994 8.46 Ki=3.5nM // 1iht.pdf (14-mer) +1ld8 1.80 2002 8.46 IC50=3.5nM // 1ld8.pdf (U49) +1u3q 2.40 2005 8.46 IC50=3.5nM // 1u3q.pdf (272) +1u9w 2.30 2005 8.46 IC50=3.5nM // 1u9w.pdf (IHI) +2mip 2.20 1993 8.46 IC50<=3.5nM // 2mip.pdf (7-mer) +2oh4 2.05 2007 8.46 IC50=3.5nM // 2oh4.pdf (GIG) +3bx5 2.40 2008 8.46 IC50=3.5nM // 3bx5.pdf (304) +3kdd 1.80 2010 8.46 Kd=3.45nM // 3kdb.pdf (JZQ) +3kl6 1.45 2009 8.46 IC50=3.5nM // 3kl6.pdf (443) +3nam 3.10 2010 8.46 Kd=3.5nM // 3nal.pdf (OTK) +3q2g 2.30 2011 8.46 IC50=3.5nM // 3q2g.pdf (QGF) +4css 1.07 2015 8.46 Kd=3.5nM // 4css.pdf (CWX) +4he9 1.06 2013 8.46 Ki=3.5nM // 4hdb.pdf (G52) +4lge 1.55 2013 8.46 IC50=3.5nM // 4lge.pdf (1Y0) +4u01 2.80 2015 8.46 IC50=0.0035uM // 4u01.pdf (39W) +5a09 1.81 2015 8.46 IC50=3.5nM // 5a09.pdf (JJD) +5b4w 2.60 2016 8.46 Kd=3.5nM // 5b4w.pdf (18-mer) +5nxv 1.10 2018 8.46 Ki=3.5nM // 5nxg.pdf (9E2) +6h7n 2.50 2018 8.46 Kd=3.5nM // 6h7n.pdf (FVK) +6o21 1.15 2019 8.46 Ki=3.48nM // 6o21.pdf (14-mer) +1qkn 2.25 2000 8.47 IC50=3.4nM // 1qkn.pdf (RAL) +2ds1 2.00 2007 8.47 IC50=3.4nM // 2ds1.pdf (1CD) +2oag 2.30 2007 8.47 Ki=3.4nM // 2oae.pdf (DLI) +2qo8 1.40 2008 8.47 Ki=3.4nM // 2qo8.pdf (3CC) +2wei 1.65 2009 8.47 IC50=3.4nM // 2wei.pdf (VGG) +3b28 1.35 2011 8.47 Kd=0.0034uM // 3b24.pdf (B2X) +3bhb 2.20 2008 8.47 IC50=3.4nM // 3bgm.pdf (10-mer) +3zln 2.29 2013 8.47 Kd=3.4nM // 3zk6.pdf (H0Y) +5f94 2.51 2016 8.47 IC50=3.4nM // 5f94.pdf (3UO) +5ohi 1.66 2018 8.47 IC50=3.4nM // 5ohi.pdf (9V8) +5qtt 2.23 2019 8.47 Ki=3.4nM // 5qtt.pdf (QEY) +5v6y 2.80 2018 8.47 Ki=3.39nM // 5v6y.pdf (16-mer) +6a06 1.79 2019 8.47 Kd=3.4nM // 6a03.pdf (1SY) +6d3q 2.24 2019 8.47 Ki=3.4nM // 6d3q.pdf (4NG) +6o4w 2.35 2019 8.47 Ki=3.4nM // 6o4w.pdf (E20) +6q9o 1.21 2019 8.47 IC50=3.4nM // 6q96.pdf (HU8) +1i9l 1.93 2001 8.48 Kd=3.3nM // 1i9l.pdf (INV) +1i9m 1.84 2001 8.48 Kd=3.3nM // 1i9m.pdf (INW) +1w5y 1.90 2004 8.48 Ki=3.3nM // 1w5y.pdf (BE6) +2hs1 0.84 2006 8.48 Ki=3.3nM // 2hs1.pdf (017) +2p3b 2.10 2007 8.48 Ki=3.3nM // 2p3a.pdf (3TL) +2r5p 2.30 2007 8.48 Ki=3.3nM // 2r5p.pdf (MK1) +2uxz 1.75 2008 8.48 Ki=3.3nM // 2uxz.pdf (HI1) +2yix 2.30 2011 8.48 Kd=3.3nM // 2yis.pdf (YIX) +3b1m 1.60 2011 8.48 Ki=3.3nM // 3b1m.pdf (KRC) +3eqs 1.65 2009 8.48 Kd=3.3nM // 3eqs.pdf (12-mer) +3n3j 1.50 2011 8.48 Ki=3.3nM // 3mzc.pdf (WWV) +3wqh 2.85 2015 8.48 IC50=3.3nM // 3wqh.pdf (SKK) +4jpa 2.00 2014 8.48 IC50=3.3nM // 4jp4.pdf (AZ6) +4nvq 2.03 2014 8.48 IC50=3.3nM // 4nvq.pdf (2OD) +4o0v 2.80 2014 8.48 Ki=3.3nM // 4o0r.pdf (2OL) +5ap2 2.80 2015 8.48 IC50=3.3nM // 5ap0.pdf (PWU) +5jh6 2.37 2017 8.48 IC50=3.3nM // 5e7r.pdf (T92) +5kr2 1.78 2016 8.48 Ki=3.3nM // 5kqx.pdf (ROC) +5n0d 1.70 2017 8.48 Ki=3.3nM // 5n0d.pdf (8F2) +5svk 2.77 2016 8.48 Kd=3.3nM // 5svk.pdf (ATP) +6b41 2.61 2018 8.48 IC50=3.3nM // 6b41.pdf (CJV) +6fe1 1.95 2018 8.48 Kd=3.3nM // 6fe0.pdf (V14) +6jsf 2.30 2019 8.48 IC50=3.3nM // 6jse.pdf (C7X) +1akt 1.80 1998 8.49 Kd=3.2nM // 1akt.pdf (FMN ox) +1ec0 1.79 2002 8.49 Ki=3.2nM // 1ec0.pdf (BED) +2g5u 1.80 2006 8.49 Kd=3.2nM // 2g5u.pdf (PCQ) +2ieo 1.53 2006 8.49 Ki=3.2nM // 2ieo.pdf (017) +2ihq 2.00 2006 8.49 Ki=3.2nM // 2ihq.pdf (LG7) +2oqi 2.80 2007 8.49 Ki=3.2nM // 2oqi.pdf (GGO) +3gfe 2.10 2009 8.49 IC50=3.2nM // 3gfe.pdf (P37) +3pp1 2.70 2011 8.49 IC50=3.2nM // 3pp1.pdf (IZG) +3s45 1.51 2012 8.49 Ki=3.24nM // 3s43.pdf (478) +3wyy 3.05 2015 8.49 IC50=3.2nM // 3wyx.pdf (O17) +4a22 1.90 2011 8.49 IC50=3.2nM // 4a22.pdf (TD4) +4ehe 3.30 2013 8.49 IC50=3.2nM // 4ehe.pdf (RI8) +4hdf 1.29 2013 8.49 Ki=3.2nM // 4hdb.pdf (G52) +4m2r 1.99 2013 8.49 Ki=3.2nM // 4m2r.pdf (BZ1) +4mwu 1.80 2013 8.49 IC50=3.24nM // 4mwq.pdf (LNV) +5fl1 1.95 2016 8.49 Ki=3.2nM // 5fl1.pdf (DV1) +5nx2 3.70 2017 8.49 Ki=3.2nM // 5nx2.pdf (10-mer) +5t28 2.80 2017 8.49 IC50=3.2nM // 5t23.pdf (74Q) +5tkt 2.12 2017 8.49 Ki=3.2nM // 5tks.pdf (7DS) +5tr6 1.93 2016 8.49 IC50=3.2nM // 5tr6.pdf (7KG) +5ufs 2.12 2017 8.49 Ki=3.2nM // 5ufs.pdf (1TA) +5vzy 2.32 2017 8.49 Kd=3.2nM // 5vzx.pdf (15-mer) +5x33 3.70 2018 8.49 IC50=3.2nM // 5x33.pdf (7Y9) +7upj 2.00 1997 8.49 Ki=3.2nM // 7upj.pdf (INU) +3d3p 1.75 2009 8.50 IC50=3.16nM // 3d3p.pdf (20A) +3qd0 1.99 2011 8.50 IC50=3.16nM // 3qcq.pdf (3Q4) +5lxd 2.58 2016 8.50 IC50=3.16nM // 5lxc.pdf (7A7) +1cr6 2.80 1999 8.51 Ki=3.1nM // 1cr6.pdf (CPU) +1d8m 2.44 2000 8.51 IC50=3.1nM // 1d8m.pdf (BBH) +1g05 2.45 2001 8.51 IC50=3.1nM // 1g05.pdf (BBH) +1qpl 2.90 1999 8.51 IC50=3.1nM // 1qpl.pdf (587) +2rg5 2.40 2008 8.51 IC50=3.1nM // 2rg5.pdf (279) +2vh0 1.70 2008 8.51 Ki=3.1nM // 2vh0.pdf (GSI) +3i25 2.10 2010 8.51 Ki=3.1nM // 3i25.pdf (MV7) +3tia 1.80 2011 8.51 IC50=3.12nM // 3ti3.pdf (LNV) +3u8j 2.35 2011 8.51 Ki=3.1nM // 3u8j.pdf (09O) +3uol 2.40 2012 8.51 IC50=3.1nM // 3unj.pdf (0C7) +3zpt 1.54 2013 8.51 Ki=3.1nM // 3zps.pdf (M8Y) +4nk9 2.57 2013 8.51 Kd=3.1nM // 4nk9.pdf (2K5) +5ij7 2.62 2016 8.51 Ki=3.10nM // 5ij7.pdf (6BN) +5k4i 1.76 2016 8.51 IC50=3.1nM // 5k4i.pdf (6QB) +5to8 1.98 2016 8.51 IC50=3.1nM // 5to8.pdf (7FM) +6b1o 1.91 2017 8.51 IC50=3.1nM // 6b1o.pdf (C8S) +6oe1 1.45 2019 8.51 Ki=3.1nM // 6odz.pdf (M8V) +1b6p 2.00 2000 8.52 Ki=3nM // 1b6p.pdf (PI7) +1d7x 2.00 2000 8.52 IC50=3nM // 1d7x.pdf (SPC) +1fcy 1.30 2000 8.52 Kd=3nM // 1fcy.pdf (564) +1hbj 2.50 2001 8.52 IC50=3.0nM // 1hbj.pdf (FBQ) +1i5r 1.60 2003 8.52 Ki=3.0nM // 1i5r.pdf (HYC) +1jij 3.20 2001 8.52 IC50=3nM // 1jij.pdf (629) +1jk7 1.90 2001 8.52 IC50=3nM // 1jk7.pdf (OKA) +1nfx 2.15 2003 8.52 Ki=3.0nM // 1nfx.pdf (RDR) +1o44 1.70 2004 8.52 IC50=3nM // 1o44.pdf (852) +1oit 1.60 2003 8.52 IC50<0.003uM // 1oit.pdf (HDT) +1q6p 2.30 2003 8.52 IC50=3nM // 1q6p.pdf (213) +1r78 2.00 2004 8.52 IC50=3nM // 1r78.pdf (FMD) +1rhu 2.51 2004 8.52 IC50=3.00nM // 1rhu.pdf (3CY) +1rp7 2.09 2004 8.52 Ki=0.003uM // 1rp7.pdf (TZD) +1sps 2.70 1994 8.52 Kd=3nM // 1sps.pdf (11-mer) +1ta2 2.30 2004 8.52 Ki=3nM // 1ta2.pdf (176) +1urw 1.60 2004 8.52 IC50<0.003uM // 1urw.pdf (I1P) +1w14 2.20 2008 8.52 Ki=3nM // 1w0z.pdf (SH1) +1xkk 2.40 2004 8.52 Ki=3nM // 1xkk.pdf (FMM) +2b1p 1.90 2006 8.52 IC50=3nM // 2b1p.pdf (AIZ) +2boh 2.20 2006 8.52 Ki=3nM // 2boh.pdf (IIA) +2bqw 2.95 2006 8.52 Ki=3nM // 2bqw.pdf (IIE) +2bxt 1.83 2006 8.52 Ki=3nM // 2bxt.pdf (C2D) +2fs9 2.30 2006 8.52 Ki=3nM // 2fs9.pdf (C4A) +2fvd 1.85 2006 8.52 Ki=3nM // 2fvd.pdf (LIA) +2gbi 3.30 2006 8.52 Ki=3nM // 2gbi.pdf (XIH) +2hfp 2.00 2006 8.52 IC50=3nM // 2hfp.pdf (NSI) +2oc2 2.25 2007 8.52 Ki=3nM // 2oc2.pdf (RX3) +2ow3 2.80 2008 8.52 IC50=3nM // 2ow3.pdf (BIM) +2q64 2.50 2008 8.52 Kd=3.0nM // 2pym.pdf (1UN) +2qmf 1.75 2008 8.52 IC50=3nM // 2qk5.pdf (CS9) +2qu6 2.10 2007 8.52 Ki=3nM // 2qu5.pdf (857) +2v11 3.10 2007 8.52 IC50=3nM // 2v0z.pdf (C80) +2vaq 3.01 2008 8.52 IC50=3nM // 2vaq.pdf (VAW) +2vf6 2.10 2007 8.52 IC50=3nM // 2vf6.pdf (M0N) +2vnm 1.79 2008 8.52 IC50=3nM // 2vnm.pdf (CM8) +2vtp 2.15 2008 8.52 IC50=3nM // 2vta.pdf (LZ9) +2vvc 1.95 2009 8.52 Ki=3nM // 2vvc.pdf (LZF) +2vw5 1.90 2008 8.52 Kd=3nM // 2vw5.pdf (BC6) +2w1g 2.71 2009 8.52 IC50=3nM // 2w1c.pdf (L0G) +2wn9 1.75 2009 8.52 Kd=3.0nM // 2wn9.pdf (ZY5) +2wxp 2.30 2010 8.52 IC50=3nM // 2wxf.pdf (GD9) +2xa4 2.04 2010 8.52 IC50=3nM // 2xa4.pdf (AZ5) +2xbj 2.30 2011 8.52 IC50=0.003uM // 2xbj.pdf (XBJ) +2xfk 1.80 2010 8.52 IC50=3nM // 2xfi.pdf (AA9) +3cic 1.75 2008 8.52 IC50=3nM // 3cib.pdf (316) +3dcv 2.70 2008 8.52 IC50=3nM // 3dcv.pdf (55E) +3dya 2.30 2008 8.52 IC50=3nM // 3dya.pdf (PZL) +3h5u 1.95 2009 8.52 IC50=3nM // 3h5s.pdf (H5U) +3hvh 1.30 2009 8.52 Ki=3nM // 3hvh.pdf (542) +3hvk 1.30 2009 8.52 Ki=3nM // 3hvk.pdf (719) +3i0r 2.98 2009 8.52 IC50=3nM // 3i0r.pdf (RT3) +3ia6 2.31 2009 8.52 IC50=3nM // 3ia6.pdf (UNT) +3jzo 1.80 2009 8.52 Kd=3nM // 3jzo.pdf (12-mer) +3k84 2.25 2009 8.52 Ki=0.003uM // 3k84.pdf (K84) +3lpi 2.05 2010 8.52 Ki=3nM // 3lnk.pdf (Z74) +3m2w 2.41 2010 8.52 IC50<3nM // 3m2w.pdf (L8I) +3ml5 2.05 2011 8.52 Ki=3.0nM // 3ml5.pdf (AZM) +3n23 4.60 2011 8.52 Kd=3nM // 3n23.pdf (OBN) +3ns9 1.78 2010 8.52 IC50=3nM // 3ns9.pdf (NS9) +3ocg 2.21 2010 8.52 IC50=3nM // 3ocg.pdf (OCG) +3pa4 1.59 2010 8.52 IC50=3nM // 3pa3.pdf (C72) +3psb 3.40 2011 8.52 IC50=3nM // 3psb.pdf (SM6) +3psd 3.60 2011 8.52 IC50=3nM // 3psd.pdf (SM7) +3sfc 2.10 2011 8.52 IC50=3nM // 3sfc.pdf (S53) +3spk 1.24 2011 8.52 IC50=3.02nM // 3so9.pdf (TPV) +3suu 1.60 2012 8.52 Ki=3nM // 3sur.pdf (OGN) +3sx4 2.60 2011 8.52 Ki=3nM // 3sww.pdf (KXA) +3t3v 2.04 2012 8.52 Ki=3nM // 3sx9.pdf (BK4) +3tct 1.30 2012 8.52 Kd=3nM // 3tct.pdf (3MI) +3ttm 2.00 2012 8.52 Kd=3.0nM // 3ttm.pdf (PUT) +3u4u 2.20 2012 8.52 IC50<3nM // 3u4u.pdf (LNH) +3umw 2.08 2012 8.52 IC50=3nM // 3umw.pdf (596) +3zxh 1.30 2011 8.52 IC50=3.0nM // 3zxh.pdf (E41) +4bae 2.35 2013 8.52 IC50=3nM // 4bae.pdf (RWX) +4bcb 1.70 2013 8.52 IC50=3.0nM // 4bcb.pdf (4I4) +4c4j 2.50 2013 8.52 IC50=3nM // 4c4e.pdf (X21) +4dtk 1.86 2012 8.52 IC50<0.003uM // 4dtk.pdf (7LI) +4e1z 2.50 2012 8.52 IC50<3nM // 4e1z.pdf (0MX) +4e3l 1.43 2012 8.52 Ki=3.0nM // 4e3i.pdf (0NB) +4foc 1.70 2012 8.52 IC50=3nM // 4fob.pdf (0UU) +4gjd 2.65 2013 8.52 IC50=0.003uM // 4gj8.pdf (0N0) +4gv1 1.49 2013 8.52 IC50=3nM // 4gv1.pdf (0XZ) +4h1e 1.90 2012 8.52 Ki=3nM // 4h1e.pdf (10J) +4h3i 1.96 2012 8.52 Ki=3nM // 4h1e.pdf (10V) +4h4m 2.85 2012 8.52 IC50=3.0nM // 4h4m.pdf (494) +4hyi 1.40 2013 8.52 IC50=3nM // 4hyh.pdf (1AO) +4izy 2.30 2013 8.52 IC50=3nM // 4izy.pdf (1J2) +4j52 2.30 2013 8.52 IC50=3nM // 4j52.pdf (1J3) +4jnc 1.96 2013 8.52 IC50=3nM // 4jnc.pdf (1LF) +4jnm 2.20 2013 8.52 IC50=3nM // 4jnm.pdf (1LJ) +4l6s 2.20 2013 8.52 IC50=3nM // 4l6s.pdf (1WQ) +4lgg 2.41 2013 8.52 IC50=3nM // 4lgg.pdf (VGG) +4nh8 1.65 2014 8.52 Ki=3nM // 4nh7.pdf (2LC) +4o6w 1.45 2014 8.52 Kd=3nM // 4o6w.pdf (7-mer) +4o97 2.20 2014 8.52 Ki=3nM // 4o97.pdf (NTX) +4p1u 2.52 2014 8.52 Kd<0.003uM // 4nce.pdf (21G) +4qmn 2.09 2015 8.52 IC50=0.003uM // 4qml.pdf (DB8) +4rpv 3.05 2015 8.52 IC50=3nM // 4rpv.pdf (3UR) +4rx5 1.36 2015 8.52 IC50=3nM // 4rx5.pdf (3YO) +4tlr 1.86 2014 8.52 IC50=3nM // 4tlr.pdf (33H) +4uwh 1.93 2014 8.52 IC50=3nM // 4uwf.pdf (JXM) +4wcu 2.35 2014 8.52 IC50=3nM // 4w1o.pdf (3KQ) +4xoc 1.42 2016 8.52 Kd=3nM // 4xo8.pdf (KGM) +4yne 2.02 2015 8.52 IC50=0.003uM // 4ymj.pdf (4EK) +4yzc 2.49 2015 8.52 IC50=3nM // 4yz9.pdf (STU) +4zom 2.27 2015 8.52 IC50=3nM // 4zom.pdf (4Q3) +5am1 2.15 2015 8.52 IC50=0.003uM // 5ai0.pdf (I5T) +5anw 1.37 2016 8.52 Kd=0.003uM // 5ans.pdf (9CQ) +5bqh 1.60 2016 8.52 IC50<3nM // 5bqg.pdf (4UK) +5bue 2.40 2015 8.52 IC50=0.003uM // 5bue.pdf (4V8) +5eyc 1.80 2016 8.52 IC50=3nM // 5eyc.pdf (5SZ) +5eyk 1.93 2016 8.52 IC50=3nM // 5eyk.pdf (5U5) +5fqc 1.45 2016 8.52 IC50=0.003uM // 5fq9.pdf (OK3) +5hg8 1.42 2016 8.52 Ki=3nM // 5hg5.pdf (634) +5i4v 2.61 2016 8.52 Ki=3nM // 5i4v.pdf (67S) +5izq 3.60 2016 8.52 IC50=3.04nM // 5izq.pdf (83A) +5j79 2.69 2016 8.52 IC50=3nM // 5j79.pdf (6GE) +5jur 2.93 2017 8.52 Kd=0.003uM // 5jun.pdf (6NS) +5jyo 2.10 2016 8.52 IC50=0.003uM // 5jyo.pdf (63J) +5mjb 2.23 2017 8.52 IC50=3.0nM // 5mja.pdf (7O3) +5mpk 1.90 2018 8.52 Kd=0.003uM // 5eic.pdf (0BC) +5mw2 2.35 2017 8.52 IC50<3nM // 5mw2.pdf (U52) +5n70 1.81 2017 8.52 Kd=3nM // 5n70.pdf (8-mer) +5vi6 1.24 2017 8.52 Kd=3nM // 5vi6.pdf (4-mer) +5vlr 2.80 2017 8.52 IC50=3nM // 5vlr.pdf (9EM) +5wlv 1.40 2018 8.52 Ki=3.0nM // 5wlt.pdf (42G) +6b4h 2.17 2018 8.52 Kd~3nM // 6b4e.pdf (IHP) +6c1s 2.31 2018 8.52 Ki=3nM // 6c1s.pdf (EFV) +6ccy 2.18 2018 8.52 IC50=0.003uM // 6ccy.pdf (EX4) +6csp 1.24 2018 8.52 Kd=3nM // 6csp.pdf (FBM) +6dvm 1.47 2018 8.52 IC50=3nM // 6dvl.pdf (HBJ) +6fyk 2.39 2018 8.52 IC50=3nM // 6fyi.pdf (EAZ) +6g9n 1.76 2018 8.52 IC50=3.0nM // 6g8x.pdf (ESN) +6hgy 2.20 2019 8.52 IC50=3nM // 6hgy.pdf (G4B) +6ny4 2.33 2019 8.52 IC50=3nM // 6ny4.pdf (Z3A) +6ocz 2.65 2019 8.52 IC50=0.003uM // 6ocw.pdf (M6Y) +6ow2 1.70 2019 8.52 IC50=3nM // 6ow2.pdf (NB4) +6pl3 3.00 2019 8.52 IC50=3nM // 6pl2.pdf (OOD) +6qae 2.49 2019 8.52 IC50=3.0nM // 6qae.pdf (HUK) +6qzh 2.10 2019 8.52 Kd=3nM // 6qzh.pdf (JLW) +6rj6 1.98 2019 8.52 IC50=3nM // 6rih.pdf (K5K) +6rpg 2.70 2019 8.52 IC50=3.0nM // 6rpg.pdf (KDW) +3jzc 2.50 2009 8.53 IC50=2.94nM // 3jzb.pdf (4HY) +6kzd 1.71 2019 8.53 IC50=2.95nM // 6kzc.pdf (DZ6) +1r1i 2.60 2004 8.54 Ki=2.9nM // 1r1i.pdf (TI1) +3hc8 1.79 2009 8.54 IC50=2.9nM // 3hc8.pdf (PD4) +3kjd 1.95 2009 8.54 Kd=2.9nM // 3kcz.pdf (78P) +3q96 3.10 2011 8.54 IC50=2.9nM // 3q96.pdf (0NF) +4fcb 2.10 2012 8.54 IC50=2.9nM // 4fcb.pdf (0T7) +4hwo 1.91 2013 8.54 Ki=2.9nM // 4hwo.pdf (409) +4mbl 2.60 2013 8.54 IC50=2.9nM // 4mbi.pdf (26L) +4yay 2.90 2015 8.54 IC50=2.9nM // 4yay.pdf (ZD7) +5mjn 1.17 2017 8.54 Ki=2.9nM // 5mjn.pdf (7O8) +5sxm 2.00 2016 8.54 Kd=2.9nM // 5sxm.pdf (8-mer) +6e2o 2.39 2018 8.54 Kd=2.9nM // 6e2m.pdf (S0L) +6i5y 1.90 2019 8.54 Ki=2.9nM // 6hb5.pdf (YSA) +6kdz 3.10 2019 8.54 IC50=2.9nM // 6kdx.pdf (D79) +6rz6 2.43 2019 8.54 IC50=2.9nM // 6rz6.pdf (KNW) +1hos 2.30 1993 8.55 Ki=2.8nM // 1hos.pdf (PHP) +1ibg 2.70 1995 8.55 Ki=2.8nM // 1ibg.pdf (OBN) +1ppl 1.70 1993 8.55 Ki=2.8nM // 1ppl.pdf (1Z7) +2byr 2.45 2005 8.55 Kd=2.8nM // 2byr.pdf (MLK) +2zis 2.60 2009 8.55 IC50=2.8nM // 2zir.pdf (NH8) +3ejp 1.32 2009 8.55 Ki=2.8nM // 3ejp.pdf (HN2) +3g6g 2.31 2009 8.55 IC50=2.8nM // 3g6g.pdf (G6G) +3kfc 2.40 2009 8.55 IC50=2.8nM // 3kfc.pdf (61X) +3rwg 2.10 2012 8.55 IC50=2.8nM // 3rwc.pdf (9-mer) +3t8s 3.77 2011 8.55 Kd=2.82nM // 3t8s.pdf (I3P) +3v51 1.95 2012 8.55 Ki=2.8nM // 3sx9.pdf (I76) +4ynd 2.79 2015 8.55 IC50=2.8nM // 4ynd.pdf (4GQ) +5amd 1.50 2015 8.55 Ki=2.8nM // 5amd.pdf (45I) +5hzx 1.90 2016 8.55 IC50=2.8nM // 5hzx.pdf (2GE) +5i9y 1.23 2016 8.55 Kd=2.8nM // 5i9v.pdf (1N1) +5nhv 2.00 2017 8.55 IC50=0.0028uM // 5ngu.pdf (8QB) +5nxg 1.20 2018 8.55 Ki=2.8nM // 5nxg.pdf (RA1) +5svl 2.90 2016 8.55 Kd=2.8nM // 5svk.pdf (ATP) +6c7e 1.43 2018 8.55 IC50=2.82nM // 6c7d.pdf (EOG) +6hk4 2.50 2019 8.55 Kd=2.81nM // 6hk3.pdf (G8E) +6o50 2.35 2019 8.55 Ki=2.8nM // 6o4w.pdf (EBW) +3so9 2.87 2011 8.56 IC50=2.76nM // 3so9.pdf (017) +1bgq 2.50 1999 8.57 Kd=2.7nM // 1bgq.pdf (RDC) +1q1g 2.02 2004 8.57 Kd=2.7nM // 1q1g.pdf (MTI) +1yye 2.03 2006 8.57 IC50=2.7nM // 1yye.pdf (196) +2h8h 2.20 2006 8.57 IC50=2.7nM // 2h8h.pdf (H8H) +2i0j 2.90 2006 8.57 Ki=2.68nM // 2i0j.pdf (I0G) +2r5q 2.30 2007 8.57 Ki=2.7nM // 2r5p.pdf (1UN) +2w6t 2.90 2009 8.57 Kd=2.7nM // 2w16.pdf (10-mer) +2w78 3.00 2009 8.57 Kd=2.7nM // 2w16.pdf (7-mer) +2x4z 2.10 2010 8.57 Kd=2.7nM // 2x4z.pdf (X4Z) +2yne 1.72 2014 8.57 Ki=2.7nM // 2ynd.pdf (YNE) +3dkf 1.80 2009 8.57 Ki=2.7nM // 3dkc.pdf (SX8) +3ejq 1.45 2009 8.57 Ki=2.7nM // 3ejp.pdf (HN3) +3ejr 1.27 2009 8.57 Ki=2.7nM // 3ejp.pdf (HN4) +3v7x 1.03 2012 8.57 Ki=2.7nM // 3v7x.pdf (D7A) +3vrt 2.40 2012 8.57 IC50=2.7nM // 3vrt.pdf (YS2) +4hy4 1.25 2013 8.57 IC50=2.7nM // 4hy0.pdf (1BG) +4kmz 2.30 2013 8.57 Kd=2.7nM // 4kmz.pdf (FOL) +4re3 2.55 2015 8.57 Ki=2.7nM // 4re3.pdf (GIM) +4tpk 2.70 2014 8.57 Ki=2.71nM // 4tpk.pdf (3F9) +4uwl 2.80 2014 8.57 Kd=2.7nM // 4uwf.pdf (7A5) +5caq 2.50 2015 8.57 Ki=2.7nM // 5c8k.pdf (4ZJ) +5j6m 1.64 2017 8.57 Kd=2.7nM // 5j20.pdf (6FJ) +6ikm 3.40 2019 8.57 Kd=2.7nM // 6ikm.pdf (SPD) +6peb 2.46 2019 8.57 IC50=2.7nM // 6peb.pdf (OE4) +3r5t 1.45 2012 8.58 Kd=2.65nM // 3r5t.pdf (VBN) +1akw 1.75 1998 8.59 Kd=2.6nM // 1akw.pdf (FMN ox) +1hkj 2.60 2004 8.59 IC50=2.6nM // 1hkj.pdf (3-mer) +1m7q 2.40 2002 8.59 IC50=2.6nM // 1m7q.pdf (DQO) +2fky 2.30 2006 8.59 IC50=2.6nM // 2fky.pdf (N2T) +2gu8 2.20 2007 8.59 IC50=2.6nM // 2gu8.pdf (796) +2iit 2.35 2006 8.59 IC50=2.6nM // 2iit.pdf (872) +2itz 2.72 2007 8.59 Kd=2.6nM // 2itn.pdf (IRE) +2wky 2.20 2009 8.59 Ki=2.57nM // 2wky.pdf (IBC) +3ibi 1.93 2009 8.59 Ki=2.6nM // 3ibi.pdf (BOW) +4ezl 2.94 2013 8.59 IC50=2.6nM // 4ezj.pdf (0SE) +4mx9 3.10 2013 8.59 IC50=2.6nM // 4mx9.pdf (2E8) +4tpp 2.65 2014 8.59 IC50=2.6nM // 4tpm.pdf (35D) +5hk2 3.20 2016 8.59 Ki=2.6nM // 5hk1.pdf (61V) +5idn 2.26 2016 8.59 IC50=2.6nM // 5icp.pdf (6A7) +5nbw 2.40 2017 8.59 Kd=2.6nM // 5nbw.pdf (8SK) +5u6d 1.64 2017 8.59 Ki=2.6nM // 5u69.pdf (7XG) +6dkg 2.53 2018 8.59 Kd=2.6nM // 6dkb.pdf (GO7) +6h37 1.90 2018 8.59 Ki=2.6nM // 6h2z.pdf (FKQ) +6jmf 2.00 2019 8.59 IC50=2.6nM // 6jmf.pdf (9FC) +6nvi 2.12 2019 8.59 IC50=2.6nM // 6nvg.pdf (XL7) +1bwa 1.90 1998 8.60 Ki=2.5nM // 1bwa.pdf (XV6) +1ikw 3.00 2001 8.60 IC50=2.5nM // 1ikw.pdf (EFZ) +1yy4 2.70 2006 8.60 IC50=2.52nM // 1yy4.pdf (4NA) +2r5b 2.00 2007 8.60 Kd=2.5nM // 2r3c.pdf (17-mer) +3b66 1.65 2008 8.60 Ki=2.5nM // 3b5r.pdf (B66) +3bqn 1.80 2008 8.60 IC50=2.5nM // 3bqn.pdf (BQN) +3fhe 2.16 2010 8.60 IC50=2.5nM // 3fh5.pdf (28P) +3k5g 2.00 2010 8.60 IC50=2.5nM // 3k5d.pdf (BJC) +3m6f 1.85 2010 8.60 IC50=2.5nM // 3m6f.pdf (BJZ) +3oe0 2.90 2010 8.60 Ki=2.5nM // 3odu.pdf (16-mer) +3s43 1.26 2012 8.60 Ki=2.53nM // 3s43.pdf (478) +3sxf 2.04 2012 8.60 Ki=2.5nM // 3sx9.pdf (BK5) +3t3u 2.10 2012 8.60 Ki=2.5nM // 3sx9.pdf (BK6) +4efs 1.63 2012 8.60 Ki=2.5nM // 3ts4.pdf (E37) +4f65 2.26 2012 8.60 IC50=2.5nM // 4f63.pdf (0S9) +4gj2 2.40 2013 8.60 Ki=2.5nM // 4gii.pdf (0XH) +4jg8 3.10 2013 8.60 IC50<2.5nM // 4jg6.pdf (1LE) +4ke1 1.91 2013 8.60 IC50=2.5nM // 4k8s.pdf (1R6) +4qf7 1.48 2014 8.60 Kd=2.5nM // 4qem.pdf (C0R) +4qjp 1.62 2015 8.60 Kd=2.5nM // 4qiy.pdf (V1F) +4qlt 2.80 2014 8.60 IC50=2.5nM // 4qlq.pdf (39V) +5a3q 3.05 2016 8.60 Kd=2.5nM // 5a3q.pdf (DL5) +5cf5 2.45 2015 8.60 IC50=2.5nM // 5cf4.pdf (50W) +5sz3 1.69 2016 8.60 Ki=2.5nM // 5sz0.pdf (72H) +5upf 1.69 2017 8.60 Ki=2.5nM // 5upe.pdf (8HV) +6ebw 2.46 2019 8.60 IC50=2.5nM // 6e0r.pdf (J3Y) +6prf 1.21 2019 8.60 Ki=2.5nM // 6prf.pdf (7OA) +4b00 1.83 2012 8.61 IC50=2.44nM // 4azy.pdf (I6X) +4ban 1.87 2013 8.61 Ki=2.43nM // 4bah.pdf (M6S) +6gl8 1.40 2018 8.61 Kd=2.47nM // 6gl8.pdf (F3Q) +1a61 2.20 1998 8.62 Ki=2.4nM // 1a61.pdf (00N) +1azl 1.80 1998 8.62 Kd=2.4nM // 1azl.pdf (FMN ox) +2bbb 1.70 2005 8.62 IC50=2.4nM // 2bbb.pdf (HH1) +2cej 2.50 2007 8.62 Ki=2.4nM // 2cej.pdf (1AH) +2h42 2.30 2006 8.62 IC50=2.4nM // 2h42.pdf (VIA) +3dt1 2.80 2008 8.62 IC50=2.4nM // 3ds6.pdf (P40) +3qqu 2.90 2011 8.62 IC50=2.4nM // 3qqu.pdf (01P) +3ryz 1.37 2011 8.62 Kd=2.4nM // 3ryj.pdf (RYZ) +4bf1 1.35 2014 8.62 Ki=2.4nM // 4bf1.pdf (9FK) +4dru 2.10 2012 8.62 Kd=2.4nM // 4dru.pdf (0LN) +4fcf 1.09 2012 8.62 Ki=2.4nM // 4fcf.pdf (MA4) +4hf4 2.00 2012 8.62 Ki=2.4nM // 4heu.pdf (15H) +4jx9 1.40 2013 8.62 Kd=2.4nM // 4jwk.pdf (URI) +4nrl 2.72 2014 8.62 Kd=2.4nM // 4nrj.pdf (SIA) +4tpm 2.77 2014 8.62 IC50=2.4nM // 4tpm.pdf (35E) +4zim 2.65 2015 8.62 IC50=2.4nM // 4zim.pdf (4OK) +5egm 1.84 2015 8.62 Ki=2.4nM // 5egm.pdf (5NY) +5htz 1.95 2016 8.62 Ki=2.4nM // 5htz.pdf (66J) +5n9s 2.30 2017 8.62 Kd=2.4nM // 5n7v.pdf (8QW) +5ubt 2.83 2017 8.62 IC50=2.4nM // 5ubr.pdf (85S) +5vio 2.84 2018 8.62 IC50=2.4nM // 5vil.pdf (9E4) +5ylu 2.80 2018 8.62 Ki=2.4nM // 5ylu.pdf (HKT) +5zvw 2.29 2018 8.62 Kd=2.4nM // 5zvw.pdf (6-mer) +6euv 2.70 2017 8.62 Kd=2.4nM // 6euv.pdf (21G) +6h7j 2.80 2018 8.62 Ki=2.4nM // 6h7j.pdf (5FW) +6n3o 2.40 2019 8.62 IC50=2.4nM // 6n3l.pdf (KA7) +6r7d 2.35 2019 8.62 IC50=2.4nM // 6r7d.pdf (JUQ) +3f17 1.10 2008 8.63 Kd=2.36nM // 3f15.pdf (HS4) +4ee0 1.75 2012 8.63 IC50=2.34nM // 4ec0.pdf (0O4) +5of0 1.48 2018 8.63 IC50=2.32nM // 5of0.pdf (9TB) +1g45 1.83 2000 8.64 Kd=2.3nM // 1g45.pdf (FSB) +1mue 2.00 2004 8.64 Ki=2.3nM // 1mue.pdf (CDD) +1r1j 2.35 2004 8.64 Ki=2.3nM // 1r1j.pdf (OIR) +1t31 1.90 2005 8.64 Ki=2.3nM // 1t31.pdf (OHH) +2qry 2.25 2008 8.64 Kd=2.3nM // 2qry.pdf (TPS) +2qt9 2.10 2007 8.64 IC50=2.3nM // 2qt9.pdf (524) +3f88 2.60 2009 8.64 IC50=2.3nM // 3f7z.pdf (3HT) +3hkw 1.55 2010 8.64 Kd=2.3nM // 3hkw.pdf (IX6) +3s71 1.25 2011 8.64 Kd=2.3nM // 3s71.pdf (EVD) +3wig 2.70 2014 8.64 Kd=2.30nM // 3wig.pdf (CHU) +3zev 3.00 2014 8.64 Kd=2.3nM // 3zev.pdf (8-mer) +4g9c 3.50 2012 8.64 IC50=2.3nM // 4g9c.pdf (0WP) +4pft 1.75 2014 8.64 Kd=2.3nM // 4pft.pdf (MAB) +4qd6 2.45 2015 8.64 Ki=2.3nM // 4qd6.pdf (30T) +4x6x 1.80 2015 8.64 IC50=2.3nM // 4x6x.pdf (S74) +4ydn 1.35 2015 8.64 Kd=2.3nM // 4ydm.pdf (2WN) +4zyf 1.80 2015 8.64 Kd=2.3nM // 4zyf.pdf (4T4) +5e8f 2.10 2015 8.64 Kd=2.3nM // 5e8f.pdf (5-mer) +5hbe 2.38 2016 8.64 IC50=2.3nM // 5fgk.pdf (5Y6) +5hbj 3.00 2016 8.64 IC50=2.3nM // 5fgk.pdf (5Y8) +5jga 2.00 2016 8.64 IC50=2.3nM // 5jga.pdf (6KC) +5nhy 1.72 2017 8.64 IC50=2.3nM // 5nhy.pdf (8XT) +5uwk 1.60 2017 8.64 Ki=2.3nM // 5uwk.pdf (8OM) +5x74 2.25 2017 8.64 Kd=2.3nM // 5x72.pdf (JAY) +5zwi 2.40 2018 8.64 IC50=2.3nM // 5zwe.pdf (9KX) +6dki 2.11 2018 8.64 Kd=2.3nM // 6dkb.pdf (GOD) +6e3m 2.65 2019 8.64 IC50=2.3nM // 6e3m.pdf (HOG) +6gcw 2.00 2019 8.64 IC50=2.3nM // 6gcr.pdf (EUQ) +6hd4 2.03 2018 8.64 IC50=0.0023uM // 6hd4.pdf (FYW) +6jjz 1.65 2019 8.64 Kd=2.3nM // 6jjw.pdf (18-mer) +6std 1.80 1999 8.64 Ki=2.3nM // 6std.pdf (MS2) +6un3 1.90 2019 8.64 Kd<2.3nM // 6un1.pdf (XT8) +2oax 2.29 2007 8.65 Ki=2.232nM // 2oax.pdf (SNL) +4kp0 2.80 2013 8.65 Ki=2.24nM // 4kp0.pdf (KPK) +1i9n 1.86 2001 8.66 Kd=2.2nM // 1i9n.pdf (IOA) +1n9a 3.20 2003 8.66 IC50=2.2nM // 1n9a.pdf (FTI) +2i47 1.90 2006 8.66 IC50=2.2nM // 2i47.pdf (KGY) +2pja 1.70 2008 8.66 IC50=2.2nM // 2piy.pdf (33Z) +2rg6 1.72 2008 8.66 IC50=2.2nM // 2rg5.pdf (287) +2x39 1.93 2010 8.66 IC50=2.2nM // 2x39.pdf (X39) +3cjo 2.28 2008 8.66 IC50=2.2nM // 3cjo.pdf (K30) +3d1x 1.05 2008 8.66 Ki=2.2nM // 3cyw.pdf (ROC) +3kqc 2.20 2010 8.66 Ki=2.2nM // 3ffg.pdf (LGK) +3nox 2.34 2010 8.66 Ki=2.2nM // 3nox.pdf (6A5) +3s68 1.85 2012 8.66 IC50=2.2nM // 3s68.pdf (TCW) +3t19 2.60 2011 8.66 Ki=2.2nM // 3t19.pdf (5MA) +3u8k 2.47 2011 8.66 Ki=2.2nM // 3u8j.pdf (09P) +3vnt 1.64 2012 8.66 IC50=2.2nM // 3vnt.pdf (0JA) +4bbf 2.00 2012 8.66 IC50=2.2nM // 4bbe.pdf (O19) +4p0n 2.08 2014 8.66 IC50=2.2nM // 4p0n.pdf (1IR/1IS) +5edu 2.79 2016 8.66 Ki=2.2nM // 5edu.pdf (TSN) +5epn 2.30 2016 8.66 Kd=2.2nM // 5epn.pdf (5R2) +5f4n 1.91 2016 8.66 IC50=2.2nM // 5f4n.pdf (5UY) +5hgc 2.43 2016 8.66 Kd=2.2nM // 5hgc.pdf (HCY) +5hu1 1.50 2016 8.66 Ki=2.2nM // 5htz.pdf (66F) +5n93 2.10 2017 8.66 Kd=2.2nM // 5n7v.pdf (8QE) +5td2 2.68 2017 8.66 IC50=2.2nM // 5tc0.pdf (7AE) +5tq3 2.69 2017 8.66 IC50=2.2nM // 5tq3.pdf (7GZ) +6b5t 2.22 2018 8.66 Kd=2.21nM // 6b5l.pdf (15-mer) +6ds0 3.19 2018 8.66 IC50=2.2nM // 6drx.pdf (H8M) +6e5b 2.77 2019 8.66 IC50=2.2nM // 6e5b.pdf (HUJ) +3u1y 2.00 2012 8.67 IC50<2.13nM // 3u1y.pdf (03I) +6aqf 2.51 2018 8.67 Kd=2.14nM // 6aqf.pdf (ZMA) +6e59 3.40 2018 8.67 Kd=2.15nM // 6e59.pdf (L76) +2nw4 3.00 2006 8.68 Ki=2.11nM // 2nw4.pdf (8NH) +2qd6 1.28 2008 8.68 Ki=2.1nM // 2qci.pdf (065) +3c6t 2.70 2008 8.68 IC50=2.11nM // 3c6t.pdf (M14) +3iw4 2.80 2009 8.68 IC50=2.1nM // 3iw4.pdf (LW4) +3jsi 2.72 2009 8.68 IC50=2.1nM // 3jsi.pdf (WTC) +3m8p 2.67 2010 8.68 IC50=2.1nM // 3m8p.pdf (65B) +3p76 1.93 2011 8.68 IC50=2.1nM // 3p76.pdf (P76) +3s3r 2.64 2011 8.68 IC50=2.09nM // 3qsd.pdf (0IW) +4jmh 2.41 2014 8.68 Kd=2.1nM // 4jmg.pdf (13-mer) +4lgu 2.00 2013 8.68 IC50=2.1nM // 4lge.pdf (1YH) +5a3s 3.30 2016 8.68 Kd=2.1nM // 5a3q.pdf (128) +5f1z 2.65 2016 8.68 IC50=2.1nM // 5f1z.pdf (5U3) +6ge0 1.82 2018 8.68 IC50=2.1nM // 6g8x.pdf (EVQ) +6h96 1.55 2018 8.68 Kd=2.1nM // 6h96.pdf (FWE) +6jut 2.10 2019 8.68 IC50=2.1nM // 6jut.pdf (C9O) +2q55 1.90 2007 8.69 Ki=2.04nM // 2q54.pdf (MU0) +5cj6 2.07 2016 8.69 Ki=2.03nM // 5cj6.pdf (51Y) +1bcd 1.90 1993 8.70 Ki=2nM // 1bcd.pdf (FMS) +1bji 2.00 1998 8.70 IC50=2nM // 1bji.pdf (DPC) +1dmt 2.10 2000 8.70 IC50=2nM // 1dmt.pdf (RDF) +1f9e 2.90 2001 8.70 Ki=2nM // 1f9e.pdf (5-mer) +1g4j 1.84 2000 8.70 Kd=2.0nM // 1g4j.pdf (FFB) +1haa NMR 2001 8.70 IC50=2nM // 1haa.pdf (13-mer) +1hfs 1.70 1998 8.70 Ki=2nM // 1hfs.pdf (L04) +1ida 1.70 1995 8.70 IC50<=2.0nM // 1ida.pdf (0PO) +1jgl 2.15 2001 8.70 Kd=2nM // 1jgl.pdf (EST) +1jiz 2.60 2002 8.70 IC50=2.0nM // 1jiz.pdf (CGS) +1jyq 2.00 2002 8.70 Kd=2nM // 1jyq.pdf (4-mer) +1lnm 1.90 2003 8.70 Kd=2.0nM // 1lnm.pdf (DTX) +1npa 2.00 2004 8.70 IC50=2.0nM // 1npa.pdf (3NH) +1npw 2.00 2003 8.70 IC50=2.0nM // 1npw.pdf (LGZ) +1ohr 2.10 1998 8.70 Ki=2nM // 1ohr.pdf (1UN) +1pxo 1.96 2004 8.70 Ki=2.0nM // 1pxo.pdf (CK7) +1rne 2.40 1993 8.70 IC50=2nM // 1rne.pdf (C60) +1svg 2.02 2005 8.70 IC50=2nM // 1svg.pdf (I04) +1t7j 2.20 2005 8.70 Kd=2.0nM // 1t7j.pdf (478) +1w13 2.00 2008 8.70 Ki=2nM // 1w0z.pdf (SM1) +1xap 2.10 2004 8.70 Kd=2nM // 1xap.pdf (TTB) +1y0x 3.10 2004 8.70 Kd=2nM // 1y0x.pdf (T44) +2b7d 2.24 2006 8.70 Ki=2nM // 2b7d.pdf (C1B) +2be2 2.43 2005 8.70 IC50=2nM // 2be2.pdf (R22) +2bpm 2.40 2005 8.70 IC50=2nM // 2bpm.pdf (529) +2bvx 3.20 2006 8.70 Ki=2nM // 2bvx.pdf (5CB) +2dbl 2.90 1994 8.70 IC50=2nM // 2dbl.pdf (S5H) +2f8g 1.22 2006 8.70 Ki=2.0nM // 2f8g.pdf (017) +2fl2 2.50 2006 8.70 IC50=2.0nM // 2fl2.pdf (N4T) +2fmb 1.80 1999 8.70 Ki=2nM // 2fmb.pdf (LP1) +2fr3 1.48 2006 8.70 Kd=2.0nM // 2fr3.pdf (REA) +2h4n 1.90 1997 8.70 Kd=2nM // 2h4n.pdf (AZM) +2hm1 2.20 2007 8.70 IC50=2nM // 2hm1.pdf (LIQ) +2i0e 2.60 2006 8.70 Ki=2nM // 2i0e.pdf (PDS) +2i3z 2.90 2006 8.70 Ki=2nM // 2i3z.pdf (LIR) +2jh0 1.70 2007 8.70 Ki=2nM // 2jh0.pdf (701) +2k31 NMR 2008 8.70 IC50=2.0nM // 2k31.pdf (35G) +2nnq 1.80 2007 8.70 Ki=2nM // 2nnq.pdf (T4B) +2nwl 2.96 2007 8.70 Kd=2nM // 2nwl.pdf (ASP) +2oaz 1.90 2007 8.70 Ki=2nM // 2oaz.pdf (I96) +2ojj 2.40 2007 8.70 Ki=2nM // 2ojg.pdf (82A) +2ovx 2.00 2007 8.70 IC50=2nM // 2ovx.pdf (4MR) +2pcp 2.20 1999 8.70 Kd=2nM // 2pcp.pdf (1PC) +2q2z 3.00 2007 8.70 IC50=2.0nM // 2q2y.pdf (MKK) +2uwo 1.75 2007 8.70 Ki=2nM // 2uwo.pdf (701) +2vj8 1.80 2008 8.70 Ki=2nM // 2vj8.pdf (HA2) +2vnn 1.87 2008 8.70 IC50=2nM // 2vnm.pdf (CM7) +2w0d 2.00 2009 8.70 IC50=2.0nM // 2w0d.pdf (CGS) +2w17 2.15 2008 8.70 IC50=2nM // 2w17.pdf (I19) +2wf1 1.60 2009 8.70 IC50=2nM // 2wf1.pdf (ZY1) +2wgj 2.00 2009 8.70 Ki=0.002uM // 2wgj.pdf (VGH) +2wxv 2.60 2010 8.70 IC50=2nM // 2wxv.pdf (WXV) +2wyg 1.88 2010 8.70 Ki=2nM // 2wyg.pdf (461) +2x2i 2.60 2011 8.70 Ki=2nM // 2x2i.pdf (QPS) +2xvd 1.70 2011 8.70 IC50=0.002uM // 2xvd.pdf (AS6) +2y5f 1.29 2011 8.70 Ki=2nM // 2y5f.pdf (XWG) +2y7z 1.84 2011 8.70 Ki=2nM // 2y7z.pdf (C0Z) +2y81 1.70 2011 8.70 Ki=2nM // 2y7z.pdf (931) +2yac 2.20 2011 8.70 IC50=0.002uM // 2yac.pdf (937) +2yak 2.20 2011 8.70 IC50=2nM // 2yak.pdf (OSV) +3be2 1.75 2008 8.70 IC50=2nM // 3b8q.pdf (RAJ) +3bla 2.60 2008 8.70 Ki=2nM // 3bl7.pdf (DD3) +3brn 2.00 2008 8.70 Kd=2nM // 3brn.pdf (SRO) +3d9z 1.65 2009 8.70 Ki=2.0nM // 3d8w.pdf (D9Z) +3da6 2.00 2009 8.70 IC50=2nM // 3da6.pdf (BZ9) +3eqr 2.00 2008 8.70 Ki=2nM // 3eqp.pdf (T74) +3fdm 2.26 2009 8.70 Ki=2nM // 3fdl.pdf (17-mer) +3ge7 1.50 2009 8.70 Ki=2nM // 3eos.pdf (AFQ) +3hvj 1.79 2009 8.70 Ki=2nM // 3hvj.pdf (705) +3hwn 2.33 2009 8.70 IC50=2nM // 3hwn.pdf (BD3) +3i5z 2.20 2010 8.70 Ki=2nM // 3i4b.pdf (Z48) +3i60 2.50 2010 8.70 Ki=2nM // 3i4b.pdf (E86) +3ik3 1.90 2009 8.70 IC50=2.0nM // 3ik3.pdf (0LI) +3l1s 2.90 2010 8.70 Ki=2nM // 3l1s.pdf (Z92) +3lgp 1.90 2010 8.70 Ki=2nM // 3lgp.pdf (50X) +3lvp 3.00 2010 8.70 IC50=2nM // 3lvp.pdf (PDR) +3oot 2.55 2010 8.70 IC50=2nM // 3oot.pdf (SSR) +3oyp 2.76 2010 8.70 IC50=2nM // 3oyp.pdf (5-mer) +3oz1 3.00 2010 8.70 IC50<2nM // 3oz1.pdf (BMB) +3pa5 1.70 2010 8.70 IC50=2nM // 3pa3.pdf (C73) +3ppj 3.70 2011 8.70 IC50<2nM // 3ppj.pdf (FOI) +3qc4 1.80 2011 8.70 IC50=2nM // 3pwy.pdf (MP7) +3qk0 2.85 2011 8.70 Ki=2.0nM // 3qjz.pdf (QK0) +3s73 1.75 2011 8.70 Kd=2nM // 3s71.pdf (EVF) +3thb 2.50 2011 8.70 IC50=2nM // 3thb.pdf (3TA) +3wc5 1.70 2013 8.70 IC50=2.0nM // 3wab.pdf (DDK) +4a7i 2.40 2012 8.70 Ki=0.002uM // 4a7i.pdf (A7I) +4bah 1.94 2013 8.70 Ki=2.01nM // 4bah.pdf (MEL) +4d89 1.65 2012 8.70 IC50=0.002uM // 3veu.pdf (BXD) +4d8c 2.07 2012 8.70 IC50=2nM // 4d8c.pdf (BXD) +4eo6 1.79 2012 8.70 Kd=2nM // 4eo6.pdf (0S2) +4f1s 3.00 2012 8.70 Ki=2.0nM // 4f1s.pdf (F1S) +4hxw 1.69 2013 8.70 Ki=2nM // 4gee.pdf (1A0) +4hy1 1.90 2013 8.70 Ki=2nM // 4gee.pdf (19X) +4i5h 1.90 2013 8.70 Ki<2nM // 4i5h.pdf (G17) +4j53 2.50 2013 8.70 IC50=2nM // 4j52.pdf (1J4) +4jjg 2.50 2013 8.70 Ki=2nM // 4jjf.pdf (2-mer) +4jlg 1.90 2013 8.70 IC50=2.0nM // 4jlg.pdf (1L8) +4k6z 2.73 2013 8.70 Ki=2nM // 4k6z.pdf (1Q3) +4lgh 2.84 2013 8.70 IC50=2nM // 4lgg.pdf (0JN) +4lxa 1.95 2013 8.70 IC50=2nM // 4lxa.pdf (1YS) +4n4v 2.00 2013 8.70 IC50=2nM // 4n4v.pdf (2GY) +4nwk 1.62 2014 8.70 IC50=2nM // 4nwk.pdf (2R8) +4o12 2.50 2014 8.70 IC50=0.002uM // 4l4l.pdf (2QG) +4o15 1.80 2014 8.70 IC50=2nM // 4o13.pdf (2P1) +4occ 1.80 2014 8.70 IC50=2.0nM // 4occ.pdf (2TZ) +4ps3 2.90 2014 8.70 Ki=2nM // 4ps3.pdf (2WH) +4q1c 2.00 2014 8.70 Ki=2.0nM // 4q18.pdf (2XM) +4r5a 1.64 2014 8.70 Ki=2nM // 4r59.pdf (3J4) +4rce 2.40 2014 8.70 IC50=2nM // 4rce.pdf (3LN) +4rwj 2.49 2015 8.70 Kd=2nM // 4rwj.pdf (66T) +4uj9 1.87 2016 8.70 Ki=2nM // 4uj1.pdf (S3N) +4unr 1.98 2015 8.70 IC50=0.002uM // 4unn.pdf (QZE) +4x7o 2.65 2015 8.70 IC50=2nM // 4x7h.pdf (3Z6) +4xmo 1.75 2015 8.70 IC50=2nM // 4xmo.pdf (46G) +4yhp 2.53 2016 8.70 Kd=2nM // 4yhp.pdf (16-mer) +4yth 2.04 2015 8.70 Ki=0.002uM // 4ytc.pdf (467) +4zg7 1.75 2015 8.70 IC50=0.002uM // 4zg6.pdf (4O0) +4zwx 1.70 2015 8.70 Ki=2nM // 4zwx.pdf (5KZ) +4zwy 1.50 2015 8.70 Ki=2nM // 4zwx.pdf (4SN) +4zwz 1.62 2015 8.70 Ki=2nM // 4zwx.pdf (510) +5bnj 2.64 2015 8.70 Kd=2nM // 5bnj.pdf (4TV) +5c2e 2.10 2015 8.70 Ki=2.0nM // 5c1w.pdf (4Y1) +5dk4 1.90 2015 8.70 Ki=2.0nM // 5dk4.pdf (5BX) +5e2o 2.08 2015 8.70 Ki=2.0nM // 5e2o.pdf (5JM) +5e8r 2.55 2015 8.70 Kd=2nM // 5e8r.pdf (5L6) +5edq 2.80 2015 8.70 Ki=2nM // 5edq.pdf (5N3) +5hcv 2.50 2016 8.70 Ki=2nM // 5hcv.pdf (60R) +5hg5 1.52 2016 8.70 Ki=2nM // 5hg5.pdf (633) +5ih9 1.79 2016 8.70 Kd=0.002uM // 5ih8.pdf (6BF) +5k0i 1.30 2016 8.70 IC50=0.002uM // 5k0i.pdf (6PW) +5kks 3.30 2017 8.70 Ki=2nM // 5kks.pdf (6U1) +5ml4 2.40 2017 8.70 Kd<2nM // 5ml2.pdf (RRQ) +5nk4 1.45 2017 8.70 Kd=2.0nM // 5njz.pdf (90E) +5sz2 1.63 2016 8.70 Ki=2.0nM // 5sz0.pdf (72G) +5t2i 2.30 2017 8.70 IC50=2.0nM // 5t23.pdf (74J) +5tw3 2.85 2017 8.70 IC50=2.0nM // 5tw3.pdf (7N1) +5tzy 3.22 2017 8.70 Kd=2nM // 5tzr.pdf (7OS) +5u00 1.41 2017 8.70 IC50=0.002uM // 5tz3.pdf (7OV) +5ufr 2.07 2017 8.70 Kd=0.002uM // 5ufo.pdf (88J) +5ug8 1.46 2017 8.70 Ki=2nM // 5ug8.pdf (8BP) +5vgo 1.62 2017 8.70 IC50=0.002uM // 5vgo.pdf (9B1) +5w86 2.61 2017 8.70 IC50=2nM // 5w84.pdf (9YV) +5x8i 1.90 2017 8.70 IC50=2nM // 5x8i.pdf (SQZ) +5zkb 2.95 2018 8.70 Ki=2.0nM // 5yc8.pdf (82F) +6awo 3.53 2017 8.70 Ki=2.0nM // 6awn.pdf (SRE) +6cyd 1.69 2018 8.70 IC50=2nM // 6cyb.pdf (FKG) +6d3y 1.32 2019 8.70 Ki=2.0nM // 6d3y.pdf (14-mer) +6e3n 3.19 2019 8.70 IC50<2nM // 6e3m.pdf (HNS) +6e3o 3.19 2019 8.70 IC50<2nM // 6e3m.pdf (HNY) +6e3p 2.80 2019 8.70 IC50<2nM // 6e3m.pdf (HO1) +6edl 2.80 2019 8.70 IC50=2.0nM // 6e0r.pdf (J4M) +6f22 1.55 2018 8.70 IC50=0.002uM // 6f1x.pdf (C9B) +6gev 1.54 2019 8.70 Ki=2.00nM // 6gev.pdf (EWN) +6ibx 2.11 2019 8.70 IC50=2nM // 6ibx.pdf (H9Z) +6o9d 2.51 2019 8.70 Ki=2nM // 6o8u.pdf (LTY) +6omu 1.41 2019 8.70 Kd~2nM // 6omu.pdf (MZJ) +6p1l 2.80 2019 8.70 IC50=2nM // 6p1d.pdf (9LL) +6r0x 3.13 2019 8.70 Kd=2.00nM // 6r0x.pdf (8-mer) +3t9t 1.65 2011 8.71 IC50=1.93nM // 3t9t.pdf (IAQ) +1c12 2.60 1999 8.72 Kd=1.9nM // 1c12.pdf (TRZ) +1eub NMR 2001 8.72 Ki=1.9nM // 1eub.pdf (3-mer) +1hc9 1.80 2001 8.72 IC50=1.9nM // 1hc9.pdf (13-mer) +1hkm 2.55 2004 8.72 IC50=1.9nM // 1hkm.pdf (3-mer) +1o5m 2.30 2003 8.72 IC50=1.9nM // 1o5m.pdf (336) +1x76 2.20 2005 8.72 IC50=1.9nM // 1x76.pdf (697) +2pjc 1.74 2008 8.72 IC50=1.9nM // 2piy.pdf (343) +2wj1 1.84 2009 8.72 Ki=1.9nM // 2wj1.pdf (S99) +3ckz 1.90 2008 8.72 Ki=1.9nM // 3ckz.pdf (ZMR) +3lik 1.80 2010 8.72 Ki=1.92nM // 3lik.pdf (EEG) +3p8o 2.30 2011 8.72 Ki=1.89nM // 3p8n.pdf (L5T) +3pwh 3.30 2011 8.72 Kd=1.9nM // 3pwh.pdf (ZMA) +3ts4 1.59 2012 8.72 Ki=1.9nM // 3ts4.pdf (EEG) +3vf9 2.30 2012 8.72 IC50=1.9nM // 3v5j.pdf (477) +4bkj 1.70 2013 8.72 Kd=1.9nM // 3zos.pdf (STI) +4crc 1.60 2015 8.72 Ki=0.0019uM // 4cr5.pdf (OTM) +4hhy 2.36 2013 8.72 IC50=1.92nM // 4hhy.pdf (15R) +4ish 1.82 2013 8.72 Ki=1.9nM // 4ish.pdf (1GE) +4ivb 1.90 2013 8.72 Ki=1.9nM // 4iva.pdf (1J5) +4q1b 2.15 2015 8.72 Ki=1.9nM // 4q1a.pdf (2Y0) +4tv3 2.85 2014 8.72 Kd=1.9nM // 4tv3.pdf (ML9) +4x6o 2.10 2015 8.72 Ki=1.9nM // 4x6m.pdf (3Y4) +4xg8 2.40 2015 8.72 IC50=1.9nM // 4xg3.pdf (X8G) +5c42 3.50 2015 8.72 IC50=1.9nM // 5c42.pdf (29T) +5c4u 2.08 2015 8.72 IC50=1.9nM // 4ypq.pdf (4Y7) +5ikb 2.05 2016 8.72 Kd=1.9nM // 5ikb.pdf (KAI) +5j74 2.70 2016 8.72 Kd=1.9nM // 5j74.pdf (6GN) +5jg1 1.16 2016 8.72 Ki=1.9nM // 5jfp.pdf (6KR) +5lrj 2.20 2016 8.72 IC50=1.9nM // 5lrg.pdf (6-mer) +5zwh 2.38 2018 8.72 IC50=1.9nM // 5zwe.pdf (9N9) +6b1f 1.44 2018 8.72 Kd=1.9nM // 6b1f.pdf (C8Y) +6b1h 1.80 2018 8.72 Kd=1.9nM // 6b1f.pdf (C8Y) +6br2 3.18 2018 8.72 IC50=1.9nM // 6br2.pdf (E3S) +6br3 3.00 2018 8.72 IC50=1.9nM // 6br2.pdf (E3V) +6dj7 1.31 2018 8.72 Ki=1.9nM // 6dif.pdf (G10) +1cin 2.10 1994 8.73 Ki=1.88nM // 1cin.pdf (MTS) +1b6k 1.85 2000 8.74 Ki=1.8nM // 1b6k.pdf (PI5) +1bl4 1.90 1998 8.74 IC50=1.8nM // 1bl4.pdf (AP1) +1mjj 2.10 2003 8.74 Kd=1.83nM // 1mjj.pdf (HAL) +1pxh 2.15 2003 8.74 Ki=1.8nM // 1pxh.pdf (SNA) +1sdv 1.40 2004 8.74 Ki=1810pM // 1sdv.pdf (MK1) +2anm 2.40 2006 8.74 IC50=1.8nM // 2anm.pdf (CDO) +2fl5 3.00 2006 8.74 Kd=1.8nM // 2fl5.pdf (RBF) +2opb 2.80 2007 8.74 Ki=1.8nM // 2g70.pdf (F21) +2vkm 2.05 2008 8.74 Ki=1.8nM // 2vkm.pdf (BSD) +2wtv 2.40 2010 8.74 Ki=1.8nM // 2wtv.pdf (ZZL) +3ce3 2.40 2008 8.74 IC50=1.8nM // 3ce3.pdf (1FN) +3eml 2.60 2008 8.74 Kd=1.8nM // 3eml.pdf (ZMA) +3q32 2.50 2011 8.74 IC50=1.8nM // 3q32.pdf (J2I) +3r7r 2.90 2011 8.74 IC50=1.8nM // 3r7q.pdf (FAZ) +3rz1 1.51 2011 8.74 Kd=1.8nM // 3ryj.pdf (RZ1) +3ti3 1.80 2011 8.74 IC50=1.83nM // 3ti3.pdf (LNV) +4ei4 2.22 2012 8.74 Ki=1.8nM // 4ehz.pdf (0Q2) +4gii 2.31 2013 8.74 Ki=1.8nM // 4gii.pdf (0X6) +5k13 1.85 2016 8.74 Ki=1.8nM // 5k13.pdf (6Q7) +5vkc 2.31 2017 8.74 Ki=1.8nM // 5vkc.pdf (9EA) +5zk3 2.60 2018 8.74 Kd=1.8nM // 5yc8.pdf (QNB) +5zwf 2.10 2018 8.74 IC50=1.8nM // 5zwe.pdf (9KR) +6d78 2.35 2019 8.74 Kd=1.8nM // 6d78.pdf (9-mer) +6gdg 4.11 2018 8.74 Ki=1.8nM // 6gdg.pdf (NEC) +6n3n 3.01 2019 8.74 IC50=1.8nM // 6n3l.pdf (KAV) +6o94 1.98 2019 8.74 Ki=1.8nM // 6o8u.pdf (LRS) +3wt7 2.40 2014 8.75 IC50=1.79nM // 3wt5.pdf (YA2) +1bnv 2.40 1999 8.77 Kd=1.70nM // 1bnv.pdf (AL7) +1d4l 1.75 2000 8.77 Ki=1.7nM // 1d4l.pdf (PI9) +1lq2 2.70 2003 8.77 Ki=1.7nM // 1lq2.pdf (IDD) +1qft 1.25 2000 8.77 Kd=1.7nM // 1qft.pdf (HSM) +1ros 2.00 2004 8.77 IC50=1.7nM // 1ros.pdf (DEO) +1x38 1.70 2005 8.77 Ki=1.7nM // 1x38.pdf (IDD) +1xpc 1.60 2004 8.77 IC50=1.7nM // 1xpc.pdf (AIT) +1zp8 2.02 2005 8.77 Ki=1.7nM // 1zp8.pdf (AB2) +1zuc 2.00 2005 8.77 IC50=1.7nM // 1zuc.pdf (T98) +2cne 1.80 2006 8.77 IC50=1.7nM // 2cne.pdf (DFJ) +2itt 2.73 2007 8.77 Kd=1.7nM // 2itn.pdf (AEE) +2j7x 2.10 2006 8.77 IC50=1.7nM // 2j7x.pdf (EST) +2uz6 2.40 2007 8.77 Ki=1.7nM // 2uz6.pdf (17-mer) +2wkz 1.70 2009 8.77 Ki=1.7nM // 2wkz.pdf (5AH) +2yis 2.00 2011 8.77 IC50=1.7nM // 2yis.pdf (YIS) +3b5r 1.80 2008 8.77 Ki=1.7nM // 3b5r.pdf (B5R) +3e4a 2.60 2009 8.77 Ki=1.7nM // 3e4a.pdf (QIX) +3qdd 1.79 2012 8.77 Ki=1.7nM // 3qdd.pdf (94M) +3s3q 1.80 2011 8.77 IC50=1.71nM // 3qsd.pdf (C1P) +4d09 2.50 2014 8.77 IC50=1.7nM // 4d08.pdf (788) +4e4l 2.00 2012 8.77 Ki=1.7nM // 4e4l.pdf (0NH) +4ekg 2.80 2012 8.77 Kd=1.7nM // 4ek9.pdf (0QJ) +4frs 1.70 2012 8.77 Ki=1.7nM // 4frs.pdf (0V6) +4kql 2.31 2014 8.77 IC50=0.0017uM // 4knr.pdf (1SG) +4m0f 2.30 2013 8.77 Ki=1.7nM // 4m0f.pdf (1YK) +4rss 1.83 2015 8.77 IC50=1.7nM // 4rss.pdf (4MG) +4yhq 1.30 2015 8.77 Ki=1.7nM // 4ye3.pdf (G10) +4yt7 2.30 2015 8.77 Ki=1.7nM // 4yt6.pdf (4K1) +5abh 1.95 2015 8.77 Ki=1.7nM // 5abe.pdf (YWN) +5ea3 2.75 2015 8.77 Kd=1.7nM // 5ea3.pdf (5NK) +5fgk 2.36 2016 8.77 IC50=1.7nM // 5fgk.pdf (5XG) +5i7u 1.95 2016 8.77 IC50=1.7nM // 5i7u.pdf (6AJ) +5n7v 2.52 2017 8.77 Kd=1.7nM // 5n7v.pdf (8PT) +5wal 2.45 2017 8.77 Ki=0.0017uM // 5wal.pdf (9ZS) +5znl 2.80 2019 8.77 IC50=1.7nM // 5znl.pdf (9G6) +6b5r 1.78 2018 8.77 Kd=1.69nM // 6b5l.pdf (15-mer) +6eds 3.18 2019 8.77 Ki=1.7nM // 6byz.pdf (J22) +6jse 2.00 2019 8.77 IC50=1.7nM // 6jse.pdf (C6R) +6mq3 3.57 2019 8.77 Ki=1.7nM // 6byz.pdf (J22) +4b7n 2.84 2012 8.78 Ki=1.65nM // 4b7j.pdf (ZMR) +6me5 3.20 2019 8.78 Ki=1.67nM // 6me2.pdf (AWY) +5y80 2.50 2018 8.79 Kd=1.62nM // 5y7z.pdf (IRE) +6cdp 2.46 2018 8.79 Kd=1.64nM // 5tkj.pdf (8-mer) +1cj1 3.00 1999 8.80 IC50=1.6nM // 1cj1.pdf (C78) +1csi 1.70 1994 8.80 Ki=1.6nM // 1csi.pdf (CMX) +1f1j 2.35 2001 8.80 Ki=1.6nM // 1f1j.pdf (5-mer) +1fkn 1.90 2000 8.80 Ki=1.6nM // 1fkn.pdf (7-mer) +1g46 1.84 2000 8.80 Kd=1.6nM // 1g46.pdf (F2B) +1ryf 1.75 2004 8.80 Kd=1.6nM // 1ryf.pdf (GDP) +1w5w 1.80 2004 8.80 Ki=1.6nM // 1w5w.pdf (BE4) +2amv 2.30 1998 8.80 Ki=1.6nM // 2amv.pdf (BIN) +2ll7 NMR 2012 8.80 Kd=1.6nM // 2ll6.pdf (17-mer) +2q2y 2.50 2007 8.80 IC50=1.6nM // 2q2y.pdf (MKR) +2q7m 4.25 2007 8.80 IC50=1.6nM // 2q7m.pdf (2CS) +2xn6 1.29 2011 8.80 Kd=1.6nM // 2xn3.pdf (F6Y-T44) +3d1z 1.30 2008 8.80 Ki=1.6nM // 3cyw.pdf (017) +3eyg 1.90 2009 8.80 IC50=1.6nM // 3eyg.pdf (MI1) +3idp 2.70 2009 8.80 IC50=1.6nM // 3idp.pdf (L1E) +3oaf 1.70 2011 8.80 Ki=1.6nM // 3oaf.pdf (OAG) +3rt4 1.70 2011 8.80 Kd=1.6nM // 3o4k.pdf (LP5) +3skc 3.20 2011 8.80 IC50=1.6nM // 3skc.pdf (BR2) +3vyf 2.80 2012 8.80 IC50=1.6nM // 3vyd.pdf (VYF) +4g2w 2.28 2013 8.80 IC50=1.6nM // 4g2w.pdf (NI0) +4ge9 2.43 2012 8.80 Ki=1.6nM // 4ge9.pdf (0L0) +4gk2 2.19 2013 8.80 IC50=1.6nM // 4gk2.pdf (L66) +4ksp 2.93 2013 8.80 Kd=1.6nM // 4ksp.pdf (1SU) +4ngq 2.08 2014 8.80 Ki=1.570nM // 4ngq.pdf (J37) +4z9l 2.10 2015 8.80 IC50=1.6nM // 1pmq.pdf (880) +5cau 2.25 2015 8.80 Ki=1.6nM // 5c8k.pdf (4ZR) +5e2p 2.11 2015 8.80 Ki=1.6nM // 5e2o.pdf (7P0) +5j8x 2.53 2016 8.80 IC50=0.0016uM // 5fq9.pdf (OK3) +5k32 1.99 2017 8.80 IC50=1.6nM // 5k32.pdf (6Q2) +5vm0 1.79 2018 8.80 Kd=1.60nM // 5vl2.pdf (9EG) +5vpm 2.90 2017 8.80 IC50=1.6nM // 5v8v.pdf (9G7) +5zhn 2.65 2019 8.80 Kd=1.6nM // 5zhj.pdf (9D0) +6bln 1.30 2018 8.80 IC50=1.6nM // 6bik.pdf (DY4) +6j5l 2.30 2019 8.80 IC50=1.6nM // 6j5l.pdf (B9C) +6nzh 2.73 2019 8.80 IC50=0.0016uM // 6nze.pdf (L9A) +6rne 1.65 2019 8.80 IC50=1.58nM // 6rn6.pdf (KA8) +6stl 1.30 2019 8.80 Kd=1.6nM // 6ssy.pdf (TAU) +1ork 2.40 1999 8.81 Kd=1.56nM // 1ork.pdf (ATC) +1yz3 2.40 2006 8.81 Ki=1.55nM // 1yz3.pdf (SKA) +1cim 2.10 1994 8.82 Ki=1.52nM // 1cim.pdf (PTS) +1czk 1.90 2000 8.82 Kd=1.5nM // 1czk.pdf (FMN ox) +1g54 1.86 2000 8.82 Kd=1.5nM // 1g54.pdf (FFB) +1m0b 2.45 2004 8.82 Ki=1.53nM // 1m0b.pdf (0ZQ) +2ckm 2.15 2006 8.82 IC50=1.5nM // 2ckm.pdf (AA7) +2ghg 3.50 2007 8.82 IC50=1.5nM // 2ghg.pdf (A53) +2giu 2.20 2006 8.82 IC50=1.5nM // 2giu.pdf (FBR) +2hvc 2.10 2007 8.82 Ki=1.5nM // 2hvc.pdf (LGD) +2p93 1.90 2007 8.82 Ki=1.5nM // 2p93.pdf (ME1) +2r4f 1.70 2008 8.82 IC50=1.5nM // 2r4f.pdf (RIE) +2r9m 1.97 2007 8.82 IC50=1.5nM // 2r9m.pdf (Y11) +2zcq 2.38 2008 8.82 Ki=1.5nM // 2zcp.pdf (B65) +2zxg 1.55 2009 8.82 Ki=1.5nM // 2zxg.pdf (S23) +3bz3 2.20 2008 8.82 IC50=1.5nM // 3bz3.pdf (YAM) +3fvk 1.50 2010 8.82 Ki=1.5nM // 2zns.pdf (8DX) +3nu4 1.20 2010 8.82 Ki=1.5nM // 3nu3.pdf (478) +3que 2.70 2012 8.82 Kd=1.5nM // 3que.pdf (3FF) +3tlh 2.00 1998 8.82 Ki=1.5nM // 3tlh.pdf (3TL) +3zlo 2.60 2013 8.82 IC50=1.5nM // 3zk6.pdf (X8U) +4hrd 2.80 2014 8.82 IC50=1.5nM // 4hnp.pdf (OV1) +4i5c 2.10 2013 8.82 Ki=1.5nM // 4i5c.pdf (C5I) +4jmg 1.40 2014 8.82 Kd=1.5nM // 4jmg.pdf (13-mer) +4ks1 2.20 2013 8.82 Ki=1.5nM // 4ks1.pdf (2H8) +4na8 2.30 2014 8.82 Ki=1.50nM // 4na7.pdf (1T6) +4oys 2.90 2014 8.82 Kd=1.52nM // 4oys.pdf (1TT) +4x6n 2.10 2015 8.82 Ki=1.5nM // 4x6m.pdf (3Y5) +5bvn 2.21 2015 8.82 IC50=0.0015uM // 5bvk.pdf (4VD) +5bvw 1.94 2015 8.82 IC50=0.0015uM // 5bvk.pdf (1N1) +5iua 2.20 2016 8.82 Ki=1.5nM // 5iu4.pdf (6DX) +5k0m 1.83 2017 8.82 Kd=1.5nM // 5k0m.pdf (6PU) +5kby 2.24 2016 8.82 Ki=1.5nM // 5kby.pdf (6RL) +5kos 2.41 2016 8.82 IC50=1.5nM // 5kos.pdf (6VS) +5lrg 2.02 2016 8.82 IC50=1.5nM // 5lrg.pdf (6-mer) +5lrk 2.30 2016 8.82 IC50=1.5nM // 5lrg.pdf (6-mer) +5ta6 2.50 2017 8.82 IC50=1.5nM // 5ta6.pdf (79D) +5tob 2.12 2017 8.82 IC50=1.5nM // 5tob.pdf (YAM) +5u3b 2.00 2017 8.82 IC50=1.5nM // 5u39.pdf (7TD) +5uex 2.29 2017 8.82 Ki=1.5nM // 5ueu.pdf (89D) +5vil 2.64 2018 8.82 IC50=1.5nM // 5vil.pdf (9E1) +5zeq 1.90 2018 8.82 IC50=1.5nM // 5zeq.pdf (9B3) +6g4y 2.65 2018 8.82 Ki=1.5nM // 6g4y.pdf (ELZ) +6mny 2.80 2019 8.82 IC50=1.5nM // 6mny.pdf (JVP) +6nt2 2.48 2019 8.82 Ki=1.5nM // 6nt2.pdf (KZS) +1lhu 1.80 2002 8.83 Kd=1.48nM // 1lhu.pdf (EST) +3mxd 1.95 2010 8.83 Ki=1.47nM // 3mxd.pdf (K53) +4btt 2.59 2013 8.84 IC50=1.43nM // 4bti.pdf (VYR) +1d4i 1.81 2002 8.85 Ki=1.40nM // 1d4i.pdf (BEG) +1u3s 2.50 2005 8.85 IC50=1.4nM // 1u3s.pdf (797) +2avo 1.10 2006 8.85 Ki=1.40nM // 2avo.pdf (MK1) +2obf 2.30 2007 8.85 Ki=1.4nM // 2g70.pdf (F83) +2qlf 2.80 2007 8.85 Ki=1.4nM // 2ql5.pdf (5-mer) +3b67 1.90 2008 8.85 Ki=1.4nM // 3b5r.pdf (B67) +3e93 2.00 2008 8.85 Ki=1.4nM // 3e92.pdf (19B) +3itz 2.25 2010 8.85 IC50=1.4nM // 3itz.pdf (P66) +3nzu 2.60 2010 8.85 IC50=1.4nM // 3nzs.pdf (NZU) +3ppk 3.00 2011 8.85 IC50=1.4nM // 3ppj.pdf (FNI) +3prf 2.90 2011 8.85 IC50=1.4nM // 3ppj.pdf (FP3) +3r2f 2.53 2011 8.85 IC50=1.4nM // 3r2f.pdf (PB0) +3vo3 1.52 2013 8.85 IC50=1.4nM // 3vo3.pdf (0KF) +3vsx 2.80 2012 8.85 IC50=1.4nM // 3vsw.pdf (R32) +3wyl 2.68 2014 8.85 IC50=1.4nM // 3wyl.pdf (3KB) +4gj3 2.50 2013 8.85 Ki=1.4nM // 4gii.pdf (0XP) +4hvd 1.85 2013 8.85 IC50=1.4nM // 4hvd.pdf (933) +4j6i 2.90 2013 8.85 IC50=1.4nM // 4j6i.pdf (1JV) +4mu7 1.79 2013 8.85 IC50=1.4nM // 4mti.pdf (2DY) +5cas 2.10 2015 8.85 Ki=1.4nM // 5c8k.pdf (4ZQ) +5ef8 2.60 2016 8.85 Ki=1.4nM // 5edu.pdf (LBH) +5ivn 1.00 2016 8.85 Kd=1.4nM // 5ivn.pdf (12-mer) +5jau 1.95 2016 8.85 IC50=0.0014uM // 5jad.pdf (6HU) +5mlj 1.80 2017 8.85 Ki=1.4nM // 5mkx.pdf (9ST) +5tx3 2.90 2017 8.85 IC50~1.4nM // 5twl.pdf (7MY) +5uoo 1.69 2017 8.85 Ki=1.4nM // 5uoo.pdf (8FV) +5w0i 1.43 2018 8.85 IC50=1.4nM // 5w0f.pdf (9UA) +5zz2 2.60 2018 8.85 IC50=1.41nM // 5zz2.pdf (9M0) +6ayt 1.85 2018 8.85 Ki=1.4nM // 6ays.pdf (4EH) +6dz2 1.99 2019 8.85 Kd=1.4nM // 6dyu.pdf (OS5) +6e1a 3.10 2019 8.85 Kd=1.4nM // 6e1a.pdf (HL7) +6nss 1.97 2019 8.85 IC50=1.4nM // 6npt.pdf (L0M) +2feq 2.44 2006 8.86 IC50=1.39nM // 2feq.pdf (34P) +2xej 1.78 2010 8.87 Ki=1.34nM // 2xef.pdf (OKD) +2ycs 2.35 2011 8.87 IC50=1.36nM // 2xk9.pdf (NXP) +3c6u 2.70 2008 8.87 IC50=1.35nM // 3c6t.pdf (M22) +3tic 1.89 2011 8.87 IC50=1.36nM // 3ti3.pdf (ZMR) +5lwm 1.55 2016 8.87 Kd=1.34nM // 5lwm.pdf (79T) +4hzw 1.70 2013 8.88 IC50=1.31nM // 4hzw.pdf (LNV) +6c7j 1.85 2018 8.88 IC50=1.32nM // 6c7d.pdf (EPV) +1i90 2.00 2001 8.89 IC50=1.28nM // 1i90.pdf (INM) +1lek 2.15 2002 8.89 Kd=1.3nM // 1lek.pdf (8-mer) +1n3i 1.90 2003 8.89 Ki=1.3nM // 1n3i.pdf (DIH) +1nfy 2.10 2003 8.89 Ki=1.3nM // 1nfy.pdf (RTR) +1nt1 2.00 2003 8.89 Ki=1.3nM // 1nt1.pdf (T76) +1xp9 1.80 2004 8.89 IC50=1.3nM // 1xp9.pdf (AIJ) +1ztq 2.00 2006 8.89 IC50=1.3nM // 1ztq.pdf (033) +2h5i 1.69 2006 8.89 Ki=1.3nM // 2h5i.pdf (5-mer) +2idw 1.10 2006 8.89 Ki=1.3nM // 2idw.pdf (017) +2lpr 2.25 1993 8.89 Ki=1.3nM // 2lpr.pdf (5-mer) +2onz 2.80 2007 8.89 Ki=1.3nM // 2g70.pdf (TMJ) +2y7x 1.90 2011 8.89 Ki=1.3nM // 2y7x.pdf (MZA) +3a4o 3.00 2009 8.89 IC50=1.3nM // 3a4o.pdf (STU) +3ekp 2.15 2009 8.89 Kd=1.3nM // 3ekp.pdf (478) +3km4 1.90 2010 8.89 IC50=1.3nM // 3km4.pdf (22X) +3rin 2.20 2012 8.89 IC50=1.3nM // 3rin.pdf (I2O) +3sx9 2.65 2012 8.89 Ki=1.3nM // 3sx9.pdf (BK7) +3u8m 2.70 2011 8.89 Ki=1.3nM // 3u8j.pdf (09R) +3v66 1.80 2012 8.89 IC50=1.3nM // 3v66.pdf (D3A) +3vhc 1.41 2012 8.89 Kd=1.3nM // 3vha.pdf (VHC) +3wke 2.75 2014 8.89 IC50=1.3nM // 3wk4.pdf (AUB) +3zos 1.92 2013 8.89 Kd=1.3nM // 3zos.pdf (0LI) +3zze 1.87 2011 8.89 Ki=1.3nM // 3zxz.pdf (6XP) +4cli 2.05 2014 8.89 IC50=1.3nM // 4cli.pdf (5P8) +4cst 1.10 2015 8.89 Kd=1.3nM // 4css.pdf (CWK) +4e3i 1.60 2012 8.89 Ki=1.3nM // 4e3i.pdf (0N3) +4hy5 1.75 2013 8.89 IC50=1.3nM // 4hy0.pdf (1AQ) +4lqg 1.77 2014 8.89 IC50=1.3nM // 4lqg.pdf (CTW) +4mcv 2.73 2013 8.89 IC50=1.3nM // 4mcv.pdf (29K) +4psh 2.60 2014 8.89 Kd=1.3nM // 4psh.pdf (ARG) +4pxm 1.90 2015 8.89 Kd=1.3nM // 4pxm.pdf (EST) +4qyh 1.90 2014 8.89 IC50=1.3nM // 4qye.pdf (3DX) +4yc9 1.82 2015 8.89 Kd=1.3nM // 4yab.pdf (4C1) +5aac 1.70 2016 8.89 Ki=1.3nM // 5a9u.pdf (VGH) +5fnu 1.78 2016 8.89 Kd=0.0013uM // 5fnq.pdf (L6I) +5ipj 2.10 2016 8.89 Kd=1.3nM // 5ipj.pdf (6CD) +5mty 2.31 2017 8.89 Kd=1.3nM // 5mtx.pdf (HB9) +5v8v 2.60 2017 8.89 IC50=1.3nM // 5v8v.pdf (90D) +5vrp 3.22 2017 8.89 IC50=1.3nM // 5v8v.pdf (9JD) +5wfj 2.48 2017 8.89 IC50=1.3nM // 5wfj.pdf (9Z4) +5zk8 3.00 2018 8.89 Kd=1.3nM // 5yc8.pdf (3C0) +6b2p 3.01 2018 8.89 Ki<1.3nM // 6b2p.pdf (CJJ) +6bkh 1.79 2018 8.89 IC50=1.3nM // 6bik.pdf (DVD) +6dz3 1.91 2019 8.89 Kd=1.3nM // 6dyu.pdf (OS6) +6e22 1.60 2019 8.89 Kd=1.3nM // 6dy7.pdf (HLS) +6f7b 2.00 2018 8.89 Kd=1.3nM // 6f7b.pdf (CVQ) +6hmx 2.53 2018 8.89 IC50=1.3nM // 6hmx.pdf (GEZ) +6n0p 2.37 2019 8.89 Kd=1.3nM // 6n0p.pdf (K81) +6nze 1.96 2019 8.89 IC50=0.0013uM // 6nze.pdf (L8Y) +1i8z 1.93 2001 8.90 IC50=1.27nM // 1i8z.pdf (INL) +1uze 1.82 2004 8.90 IC50=1.27nM // 1uze.pdf (EAL) +3egt 2.00 2009 8.90 Ki=1.26nM // 3dyf.pdf (722) +5m23 1.97 2017 8.90 Ki=1.25nM // 5m23.pdf (7DC) +6sdc 1.67 2019 8.90 Kd<1.26nM // 6sd9.pdf (88Z) +1lhv 2.00 2002 8.91 Kd=1.23nM // 1lhv.pdf (NOG) +4bak 1.94 2013 8.91 Ki=1.22nM // 4bah.pdf (M67) +1bim 2.80 1996 8.92 IC50=1.2nM // 1bim.pdf (0QB) +1ec1 2.10 2002 8.92 Ki=1.20nM // 1ec1.pdf (BEE) +1kzn 2.30 2002 8.92 Kd=1.2nM // 1kzn.pdf (CBN) +1n95 2.30 2003 8.92 IC50=1.2nM // 1n95.pdf (FTH) +1r1h 1.95 2004 8.92 Ki=1.2nM // 1r1h.pdf (BIR) +1xoz 1.37 2004 8.92 IC50=1.2nM // 1xoz.pdf (CIA) +2w1i 2.60 2009 8.92 IC50=1.2nM // 2w1c.pdf (L0I) +3k37 2.00 2010 8.92 Ki=1.2nM // 3k37.pdf (BCZ) +3mg8 2.59 2011 8.92 IC50=1.2nM // 3mg0.pdf (L3T) +4e3j 1.80 2012 8.92 Ki=1.2nM // 4e3i.pdf (0N4) +4e6d 2.22 2012 8.92 Ki=1.2nM // 4e4l.pdf (0NU) +4fod 2.00 2012 8.92 IC50=1.2nM // 4fob.pdf (0UV) +4hdc 2.05 2012 8.92 IC50=1.2nM // 4gsy.pdf (13Y) +4heg 1.46 2013 8.92 Ki=1.20nM // 4hdb.pdf (G52) +4hrc 2.80 2014 8.92 IC50=1.2nM // 4hnp.pdf (OV2) +4mti 2.15 2013 8.92 IC50=1.2nM // 4mti.pdf (2DX) +4mxa 3.00 2013 8.92 IC50=1.2nM // 4mx9.pdf (BK7) +4onf 2.00 2014 8.92 Kd=1.2nM // 4onf.pdf (7-mer) +5ew3 2.50 2015 8.92 IC50=0.0012uM // 5ew3.pdf (5T2) +5hcy 2.46 2016 8.92 Ki=1.2nM // 5hcx.pdf (60D) +5kbf 2.00 2016 8.92 Kd=1.2nM // 5k8s.pdf (CMP) +5ljt 1.00 2017 8.92 Ki=1.2nM // 5ljq.pdf (A6N) +5n24 1.50 2017 8.92 Ki=1.2nM // 5n24.pdf (8HE) +5sz1 1.55 2016 8.92 Ki=1.2nM // 5sz0.pdf (72E) +6d3z 2.00 2019 8.92 Ki=1.2nM // 6d3z.pdf (14-mer) +6oe0 1.30 2019 8.92 Ki=1.2nM // 6odz.pdf (M8S) +6bqg 3.00 2018 8.93 Ki=1.17nM // 6bqg.pdf (ERM) +6hzc 1.90 2019 8.93 Ki=1.17nM // 6hlb.pdf (6-mer) +1i91 2.00 2001 8.94 IC50=1.15nM // 1i91.pdf (INQ) +3uza 3.27 2012 8.94 Kd=1.16nM // 3uza.pdf (T4G) +4bam 1.88 2013 8.94 Ki=1.14nM // 4bah.pdf (MM9) +2z7g 2.52 2008 8.95 Ki=1.13nM // 2z7g.pdf (EH9) +3ti5 1.90 2011 8.95 IC50=1.11nM // 3ti3.pdf (ZMR) +5nhh 1.94 2017 8.95 IC50<1.13nM // 5ngu.pdf (8XH) +1doj 1.70 2000 8.96 Ki=1.1nM // 1doj.pdf (1Z0) +1j37 2.40 2003 8.96 Ki=1.1nM // 1j37.pdf (X8Z) +1ld7 2.00 2002 8.96 IC50=1.1nM // 1ld7.pdf (U66) +1n94 3.50 2003 8.96 IC50=1.1nM // 1n94.pdf (TIN) +1nfw 2.10 2003 8.96 Ki=1.1nM // 1nfw.pdf (RRR) +1qon 2.72 2000 8.96 Ki=1.09nM // 1qon.pdf (I40) +2p4j 2.50 2007 8.96 Ki=1.1nM // 2p4j.pdf (23I) +2qhc 2.80 2008 8.96 Ki=1.1nM // 2qhc.pdf (AB1) +3dcc 1.60 2009 8.96 Ki=1.1nM // 3d8w.pdf (D9Z) +3i9g 1.90 2009 8.96 Kd=1.1nM // 3i9g.pdf (S1P) +3krj 2.10 2010 8.96 IC50=1.1nM // 3krj.pdf (KRJ) +3rz7 1.80 2011 8.96 Kd=1.1nM // 3ryj.pdf (RZ7) +3s7a 1.80 2011 8.96 IC50=1.1nM // 3s7a.pdf (684) +3ue4 2.42 2012 8.96 IC50=1.1nM // 3ue4.pdf (DB8) +3v5p 2.10 2012 8.96 Ki=1.1nM // 3sx9.pdf (C88) +4ag8 1.95 2012 8.96 Ki=1.1nM // 4ag8.pdf (AXI) +4bdt 3.10 2013 8.96 IC50=1.1nM // 4bds.pdf (HUW) +4k18 2.05 2013 8.96 Ki=1.1nM // 4k0y.pdf (1OB) +4ptc 2.71 2015 8.96 IC50=1.1nM // 4ptc.pdf (2WE) +4und 2.20 2015 8.96 Kd=1.1nM // 4r5w.pdf (2YQ) +4xo8 1.70 2016 8.96 Kd=1.1nM // 4xo8.pdf (KGM) +4zjc 2.83 2016 8.96 Ki=1.1nM // 4zj8.pdf (4OT) +5a69 2.20 2015 8.96 Ki=1.1nM // 5a69.pdf (OGN) +5aei 1.83 2016 8.96 Kd=1.1nM // 5aei.pdf (10-mer) +5cf8 1.80 2015 8.96 IC50=1.1nM // 5cf8.pdf (50V) +5drs 1.10 2016 8.96 Kd=1.1nM // 5dog.pdf (5EF) +5een 1.86 2016 8.96 Ki=1.1nM // 5edu.pdf (5OG) +5iu7 1.90 2016 8.96 Ki=1.1nM // 5iu4.pdf (6DY) +5nad 2.80 2017 8.96 Kd=1.1nM // 5n7v.pdf (8RH) +5wqc 1.96 2017 8.96 Ki=1.1nM // 5wqc.pdf (7MA) +5wr7 2.76 2017 8.96 IC50=1.1nM // 5wr7.pdf (RCH) +5ws3 2.30 2017 8.96 Ki=1.1nM // 5ws3.pdf (7MA) +5zwe 2.72 2018 8.96 IC50=1.1nM // 5zwe.pdf (9K0) +6f7q 2.60 2018 8.96 Ki=1.09nM // 6f7q.pdf (CWQ) +6rjp 2.57 2019 8.96 IC50=1.1nM // 6rjp.pdf (17-mer) +5tbe 2.44 2017 8.97 Kd=1.06nM // 5tbe.pdf (78L) +5ur1 2.20 2017 8.97 IC50=1.06nM // 5ur1.pdf (YY9) +6cdo 2.10 2018 8.97 Kd=1.06nM // 5tkj.pdf (8-mer) +6h7l 2.70 2018 8.97 Ki=1.07nM // 6h7l.pdf (Y00) +6hzb 1.90 2019 8.98 Ki=1.05nM // 6hlb.pdf (5-mer) +5vp9 1.86 2017 8.99 Ki=1.03nM // 5voj.pdf (9H7) +1ag9 1.80 1997 9.00 Kd=1nM // 1ag9.pdf (FMN) +1apv 1.80 1994 9.00 Ki=1nM // 1apv.pdf (5-mer) +1ba8 1.80 1999 9.00 Ki=1.0nM // 1ba8.pdf (0IT) +1czr 1.90 1999 9.00 Kd=1.0nM // 1czr.pdf (FMN ox) +1dbb 2.70 1993 9.00 Kd=1nM // 1dbb.pdf (STR) +1e3g 2.40 2001 9.00 Kd=0.99nM // 1e3g.pdf (R18) +1fm9 2.10 2001 9.00 Ki=1nM // 1fm9.pdf (570) +1gvu 0.94 2002 9.00 Ki=1nM // 1gvu.pdf (10-mer) +1hef 2.20 1994 9.00 Ki=1nM // 1hef.pdf (5-mer) +1hiv 2.00 1993 9.00 Ki<1.0nM // 1hiv.pdf (1ZK) +1iyl 3.20 2002 9.00 IC50=1nM // 1iyl.pdf (R64) +1jii 3.20 2001 9.00 IC50=1nM // 1jii.pdf (383) +1k27 1.95 2003 9.00 Ki=1.0nM // 1k27.pdf (MTM) +1lcj 1.80 1995 9.00 Kd=1nM // 1lcj.pdf (11-mer) +1mq5 2.10 2003 9.00 Ki=1nM // 1mq5.pdf (XLC) +1mu8 2.00 2004 9.00 Ki=1.0nM // 1mu8.pdf (CDB) +1mxo 1.83 2003 9.00 Ki=1nM // 1mxo.pdf (SM2) +1pop 2.10 1993 9.00 Kd=1nM // 1pop.pdf (4-mer) +1rm8 1.80 2004 9.00 Ki=1nM // 1rm8.pdf (BAT) +1syo 2.20 2004 9.00 Kd~1nM // 1syo.pdf (M6P) +1sz0 2.10 2004 9.00 Kd~1nM // 1sz0.pdf (M6P) +1xp0 1.79 2004 9.00 IC50=1.0nM // 1xp0.pdf (VDN) +1y0l 2.50 2005 9.00 Kd=1nM // 1y0l.pdf (HAN) +2asu 1.85 2005 9.00 Kd=1.0nM // 2asu.pdf (19-mer) +2b7a 2.00 2006 9.00 IC50=1nM // 2b7a.pdf (IZA) +2ban 2.95 2005 9.00 IC50=1nM // 2ban.pdf (357) +2i03 2.40 2006 9.00 Ki=1.0nM // 2i03.pdf (AXD) +2i4t 2.74 2007 9.00 Ki=1nM // 2i4t.pdf (UA2) +2ien 1.30 2006 9.00 Ki=1.0nM // 2ien.pdf (017) +2iok 2.40 2007 9.00 IC50=1nM // 2iog.pdf (IOK) +2j4i 1.80 2006 9.00 Ki=1nM // 2j4i.pdf (GSJ) +2ofu 2.00 2007 9.00 IC50=1nM // 2ofu.pdf (1N9) +2on3 3.00 2007 9.00 Ki=1.0nM // 2on3.pdf (XAP) +2oo8 2.20 2007 9.00 IC50=1nM // 2oo8.pdf (RAJ) +2ow1 2.20 2007 9.00 IC50=1nM // 2ovx.pdf (7MR) +2p4y 2.25 2008 9.00 Ki=1nM // 2p4y.pdf (C03) +2r0u 1.90 2007 9.00 IC50=1.0nM // 2r0u.pdf (M54) +2r2l 2.23 2008 9.00 IC50=1nM // 2r2l.pdf (PB9) +2r6n 1.95 2007 9.00 IC50=1nM // 2r6n.pdf (CKE) +2rcx 2.00 2007 9.00 Ki=1nM // 2rcx.pdf (SM4) +2rgu 2.60 2007 9.00 IC50=1nM // 2rgu.pdf (356) +2w05 1.90 2008 9.00 IC50=1nM // 2w05.pdf (FRT) +2wxj 2.60 2010 9.00 IC50=1nM // 2wxf.pdf (RW3) +2wyj 2.38 2010 9.00 Ki=1nM // 2wyg.pdf (898) +2xp2 1.90 2010 9.00 IC50<1.0nM // 2wgj.pdf (VGH) +3dcw 1.50 2009 9.00 Ki=1nM // 3d8w.pdf (EZL) +3dd0 1.48 2009 9.00 Ki=1nM // 3d8w.pdf (EZL) +3er5 1.80 1991 9.00 Ki=1nM // 3er5.pdf (10-mer) +3i0s 2.70 2009 9.00 IC50=1nM // 3i0r.pdf (RT7) +3iad 2.65 2010 9.00 IC50=1nM // 3g45.pdf (15X) +3irx 2.80 2010 9.00 IC50=1.0nM // 3irx.pdf (UDR) +3jrx 2.50 2010 9.00 Kd=1nM // 3jrx.pdf (S1A) +3jxw 2.80 2009 9.00 Ki=1nM // 3jxw.pdf (LXG) +3jy9 2.10 2009 9.00 Ki=1nM // 3jy9.pdf (JZH) +3k54 1.94 2010 9.00 Kd=1.0nM // 3gen.pdf (1N1) +3k98 2.40 2010 9.00 Kd<1nM // 3k97.pdf (1RC) +3kc1 2.25 2010 9.00 IC50=1nM // 3kbz.pdf (2T6) +3kw9 1.80 2010 9.00 IC50=1nM // 3kw9.pdf (ORG) +3lhs 1.30 2010 9.00 Kd~1nM // 3lhs.pdf (SF8) +3li2 2.20 2010 9.00 Kd~1nM // 3lhs.pdf (SF8) +3m1s 3.13 2010 9.00 IC50=1.0nM // 3m1s.pdf (DW1) +3nw9 1.65 2011 9.00 Ki=1nM // 3nw9.pdf (637) +3o1g 1.65 2010 9.00 IC50<=1nM // 3o1g.pdf (O75) +3pa3 1.40 2010 9.00 IC50=1nM // 3pa3.pdf (C70) +3r02 1.95 2011 9.00 IC50=1nM // 3r00.pdf (UNM) +3tjd 2.90 2011 9.00 IC50=1.0nM // 3tjc.pdf (6TP) +3tkm 1.95 2012 9.00 IC50=1nM // 3tkm.pdf (GW0) +3u6h 2.00 2012 9.00 Ki=1.0nM // 3u6h.pdf (03X) +3u6i 2.10 2012 9.00 Ki=1nM // 3u6i.pdf (044) +3u8w 2.15 2012 9.00 IC50=1.0nM // 3u8w.pdf (09J) +3ui7 2.28 2011 9.00 Ki=1nM // 3ui7.pdf (C1L) +3uri 2.10 2012 9.00 Ki=1nM // 3uri.pdf (8-mer) +4c2v 1.49 2014 9.00 Ki=1nM // 4c2v.pdf (YJA) +4dei 2.05 2012 9.00 IC50=1nM // 4deg.pdf (0JL) +4dmy 1.63 2012 9.00 IC50<0.001uM // 4dmx.pdf (0LC) +4flh 2.60 2012 9.00 Ki=1nM // 4flh.pdf (14K) +4gee 1.70 2013 9.00 Ki<1nM // 4gee.pdf (0WT) +4ggl 1.69 2013 9.00 Ki<1nM // 4gee.pdf (CJC) +4gm3 3.39 2013 9.00 Ki<1nM // 4gm3.pdf (5-mer) +4gm8 2.60 2013 9.00 Ki<1nM // 4gm3.pdf (5-mer) +4h3f 1.70 2012 9.00 Ki=1nM // 4h1e.pdf (10O) +4hyh 1.70 2013 9.00 IC50=1nM // 4hyh.pdf (1AM) +4iwd 1.99 2013 9.00 IC50=1nM // 4iwd.pdf (1JC) +4ktc 2.30 2013 9.00 IC50=1nM // 4ktc.pdf (1X3) +4l8m 2.10 2013 9.00 IC50=1nM // 4l8m.pdf (F46) +4lj3 1.70 2014 9.00 Kd<1nM // 4lj3.pdf (C2E) +4mk8 2.09 2013 9.00 IC50=1nM // 4mk7.pdf (28Q) +4mka 2.05 2013 9.00 IC50=1nM // 4mk7.pdf (2AY) +4o6e 1.95 2014 9.00 IC50=1nM // 4o6e.pdf (2SH) +4ps8 2.99 2014 9.00 Ki=1nM // 4ps3.pdf (2WK) +4qgg 1.62 2014 9.00 IC50=1nM // 4qg7.pdf (32C) +4qgh 1.78 2014 9.00 IC50=1nM // 4qg7.pdf (32E) +4r1v 1.20 2015 9.00 IC50<1nM // 4r1v.pdf (3E8) +4rio 2.69 2014 9.00 IC50=1nM // 4rio.pdf (3QX) +4rvm 1.86 2015 9.00 IC50=1.0nM // 4rvk.pdf (3X7) +4s2i 1.60 2015 9.00 Kd=0.001uM // 4s2i.pdf (NXL) +4uib 1.94 2015 9.00 IC50=0.001uM // 4uia.pdf (GWX) +4uwk 2.83 2014 9.00 IC50=1nM // 4uwf.pdf (UJB) +4whz 1.79 2014 9.00 IC50<1nM // 4whz.pdf (3NL) +4wx6 2.15 2015 9.00 IC50<0.001uM // 4wx4.pdf (3VK) +4x5q 1.12 2015 9.00 Kd=1nM // 4x50.pdf (3XN) +4x60 2.35 2015 9.00 Kd<1nM // 4x60.pdf (3XV) +4x61 2.85 2015 9.00 Kd<1nM // 4x60.pdf (3XV) +4xyf 1.85 2015 9.00 IC50=1nM // 4xmo.pdf (44X) +4ys7 2.50 2015 9.00 IC50=0.001uM // 4yqh.pdf (4GK) +5bpa 1.79 2015 9.00 IC50=0.001uM // 5bot.pdf (4UF) +5dxh 3.00 2016 9.00 Ki=1nM // 5dxh.pdf (5H2) +5ef7 1.90 2016 9.00 Ki=1nM // 5edu.pdf (5OJ) +5eyd 1.85 2016 9.00 IC50=1nM // 5eyc.pdf (5T1) +5hdu 1.58 2016 9.00 Ki=1nM // 5hd0.pdf (60W) +5if4 2.39 2017 9.00 Ki<1nM // 5iez.pdf (6AK) +5iis 2.10 2016 9.00 Ki<0.001uM // 5iis.pdf (6CB) +5kkt 2.80 2017 9.00 Ki<1nM // 5kkt.pdf (6U2) +5ljq 1.05 2017 9.00 Ki=1nM // 5ljq.pdf (ANV) +5ls6 3.47 2017 9.00 IC50<0.001uM // 5ls6.pdf (74D) +5myk 1.60 2017 9.00 Kd=0.99nM // 5my4.pdf (16-mer) +5nu1 1.85 2017 9.00 IC50=1nM // 5nti.pdf (8YB) +5q0d 2.12 2017 9.00 Ki=1.0nM // 5q0d.pdf (9EY) +5t8j 2.70 2017 9.00 IC50=1nM // 5t8e.pdf (77T) +5tl9 1.20 2017 9.00 IC50=1nM // 5t36.pdf (7DN) +5tza 1.70 2017 9.00 IC50=0.001uM // 5tz3.pdf (7OG) +5zo7 2.60 2018 9.00 Kd<1nM // 5zo7.pdf (5C5) +6bfa 2.80 2017 9.00 IC50=0.001uM // 6bfa.pdf (UW5) +6bqk 1.97 2018 9.00 IC50=1nM // 6bqj.pdf (Z1E) +6bsl 1.45 2018 9.00 IC50<1nM // 6bsl.pdf (EVV) +6bw8 2.90 2018 9.00 Ki<1.0nM // 6bw2.pdf (ECM) +6c7r 1.50 2018 9.00 Ki<1nM // 6c7q.pdf (EO4) +6ck6 3.32 2018 9.00 IC50=1.0nM // 6cj5.pdf (N45) +6hkj 2.09 2018 9.00 IC50=0.99nM // 5of0.pdf (G8W) +6hrp 1.12 2019 9.00 IC50<1nM // 6hrp.pdf (GMQ) +6hrt 1.36 2019 9.00 IC50<1nM // 6hrp.pdf (GMW) +6mle 1.86 2019 9.00 Kd=1.0nM // 6mku.pdf (ARG) +6nzm 1.72 2019 9.00 IC50=0.001uM // 6nzm.pdf (L9S) +6o1g 2.20 2019 9.00 IC50=1nM // 6bfp.pdf (7SD) +6ow7 1.45 2019 9.00 IC50=1nM // 6ow2.pdf (N9Y) +6pyr 2.21 2019 9.00 IC50=1nM // 6pyr.pdf (P5J) +6qgj 1.90 2019 9.00 Kd=0.001uM // 6qfi.pdf (J1T) +8hvp 2.50 1993 9.00 Ki<1nM // 8hvp.pdf (7-mer) +2fes 2.42 2006 9.01 IC50=0.98nM // 2fes.pdf (3SP) +2q54 1.85 2007 9.01 Ki=0.98nM // 2q54.pdf (MU1) +3jzb 2.01 2009 9.01 IC50=0.97nM // 3jzb.pdf (4HY) +4baq 1.89 2013 9.01 Ki=0.98nM // 4bah.pdf (M4Z) +4omd 2.70 2014 9.01 Ki=977pM // 4omc.pdf (5-mer) +4wri 1.40 2015 9.01 Kd=0.97nM // 4wri.pdf (OKA) +5e2s 1.50 2016 9.01 Ki=0.98nM // 5e28.pdf (5CX) +6cyb 1.62 2018 9.02 IC50=0.96nM // 6cyb.pdf (FKV) +2ql9 2.14 2007 9.03 Ki=0.94nM // 2ql5.pdf (5-mer) +3lj3 2.43 2010 9.03 IC50=0.94nM // 3lj3.pdf (WYE) +4gg5 2.42 2012 9.03 IC50=0.93nM // 4gg5.pdf (0J3) +4jh0 2.35 2013 9.03 Ki=0.94nM // 4jh0.pdf (1MD) +4ppc 2.95 2014 9.03 Ki=0.93nM // 4pp9.pdf (2VW) +4xtw 2.30 2015 9.03 Kd=0.933nM // 4xtv.pdf (44M) +5axp 1.95 2015 9.03 IC50=0.94nM // 5axp.pdf (4LK) +5kgn 1.95 2017 9.03 IC50=0.933nM // 5kgn.pdf (13-mer) +5w0e 1.41 2018 9.03 IC50=0.94nM // 5w0e.pdf (9U4) +6b7h 2.82 2018 9.03 Ki=0.927nM // 6b7h.pdf (CWY) +6dz0 1.62 2019 9.03 Kd=0.94nM // 6dyu.pdf (OS3) +1ec3 1.80 2002 9.04 Ki=0.92nM // 1ec3.pdf (MS3) +1g53 1.94 2000 9.04 Kd=0.91nM // 1g53.pdf (F6B) +1qkt 2.20 2000 9.04 Kd=0.92nM // 1qkt.pdf (EST) +3g4g 2.30 2010 9.04 IC50=0.91nM // 3g45.pdf (D71) +3g4i 1.90 2010 9.04 IC50=0.91nM // 3g45.pdf (D71) +3m37 1.90 2010 9.04 Ki=0.91nM // 3m35.pdf (M37) +3r0t 1.75 2011 9.04 IC50=0.91nM // 3pe1.pdf (FU9) +3vfb 1.55 2012 9.04 Ki=0.92nM // 3vfb.pdf (031) +4od0 2.92 2014 9.04 Ki=0.91nM // 4ocz.pdf (2RV) +5tvn 2.90 2017 9.04 Kd=0.91nM // 5tvn.pdf (7LD) +6c4d 2.52 2018 9.04 Ki=0.912nM // 6c3e.pdf (EJP) +6nzf 2.39 2019 9.04 IC50=0.00092uM // 6nze.pdf (L91) +1ebw 1.81 2002 9.05 Ki=0.90nM // 1ebw.pdf (BEI) +1ezq 2.20 2000 9.05 Ki=0.9nM // 1ezq.pdf (RPR) +1kdk 1.70 2002 9.05 Kd=0.9nM // 1kdk.pdf (DHT) +1ni1 2.30 2004 9.05 IC50=0.90nM // 1ni1.pdf (2C5) +1pbk 2.50 1996 9.05 Ki=0.9nM // 1pbk.pdf (RAP) +1s63 1.90 2004 9.05 Ki=0.9nM // 1s63.pdf (778) +1udu 2.83 2004 9.05 Kd=0.9nM // 1udu.pdf (CIA) +2i6a 2.20 2007 9.05 IC50=0.9nM // 2i6a.pdf (5I5) +2v12 3.20 2007 9.05 IC50=0.9nM // 2v0z.pdf (C39) +3hb4 2.21 2009 9.05 Ki=0.9nM // 3hb4.pdf (E2B) +3nu9 1.85 2010 9.05 Ki=0.9nM // 3nu3.pdf (478) +3ti8 1.60 2011 9.05 IC50=0.90nM // 3ti3.pdf (LNV) +3tt0 2.80 2012 9.05 IC50=0.9nM // 3tt0.pdf (07J) +3vuc 2.60 2013 9.05 IC50=0.9nM // 3vuc.pdf (HHE) +4an2 2.50 2012 9.05 IC50=0.9nM // 4an2.pdf (EUI) +4aqc 1.90 2012 9.05 IC50=0.9nM // 4aqc.pdf (88A) +4e4n 1.90 2012 9.05 Ki=0.9nM // 4e4l.pdf (0NL) +4i72 2.05 2013 9.05 Ki=0.9nM // 4i71.pdf (UA2) +4m3m 2.10 2014 9.05 IC50=0.9nM // 4m3m.pdf (22N) +4uja 1.93 2016 9.05 Ki=0.9nM // 4uj1.pdf (4L7) +4xkx 1.80 2015 9.05 IC50=0.9nM // 4xkx.pdf (43K) +5bqi 1.88 2016 9.05 IC50=0.9nM // 5bqg.pdf (4UL) +5i5z 2.60 2016 9.05 IC50=0.9nM // 5i5z.pdf (68U) +5l7f 1.80 2016 9.05 Ki=0.90nM // 5l79.pdf (2-mer) +5m7s 2.40 2017 9.05 Ki=0.9nM // 5m7s.pdf (NHT) +5vfc 1.64 2017 9.05 IC50=0.90nM // 5vfc.pdf (9BA) +5vo6 2.65 2017 9.05 IC50=0.9nM // 5vo6.pdf (9J4) +6c2t 1.73 2019 9.05 Ki<0.9nM // 6c2r.pdf (EGJ) +1you 2.30 2005 9.06 IC50=0.87nM // 1you.pdf (PFD) +2byp 2.07 2005 9.06 Kd=0.88nM // 2byp.pdf (12-mer) +3eq8 2.73 2009 9.06 IC50=0.88nM // 3eq7.pdf (X98) +3fc2 2.45 2009 9.06 IC50=0.87nM // 3fc2.pdf (IBI) +4nau 2.33 2014 9.06 IC50=0.87nM // 4nah.pdf (2W3) +5aab 2.20 2016 9.06 Ki=0.88nM // 5a9u.pdf (VGH) +5t54 1.65 2016 9.06 Kd=0.87nM // 5t52.pdf (3-mer) +5trf 2.10 2016 9.06 Ki=0.88nM // 5trf.pdf (7HC) +1nw4 2.20 2004 9.07 Kd=860pM // 1nw4.pdf (IMH) +2qd8 1.35 2008 9.07 Ki=0.85nM // 2qci.pdf (065) +3gba 1.35 2009 9.07 Ki=0.848nM // 3gba.pdf (DYH) +4cmo 1.83 2014 9.07 Ki=0.85nM // 4cli.pdf (YPW) +4jnj 1.90 2013 9.07 Kd=0.85nM // 4jnj.pdf (BTN) +4oo9 2.60 2014 9.07 Kd=0.86nM // 4oo9.pdf (2U8) +4pv0 2.00 2014 9.07 IC50=0.85nM // 4puz.pdf (CG4) +4xk9 2.20 2015 9.07 Kd=0.86nM // 4xhe.pdf (41J) +6e4f 1.15 2018 9.07 IC50=0.85nM // 6e4f.pdf (HRA) +1bnw 2.25 1999 9.08 Kd=0.83nM // 1bnw.pdf (TPD) +1lhw 1.75 2002 9.08 Kd=0.832nM // 1lhw.pdf (ESM) +1tu6 1.75 2004 9.08 IC50=0.83nM // 1tu6.pdf (FSP) +1xmu 2.30 2004 9.08 IC50=0.84nM // 1xmu.pdf (ROF) +2rkf 1.80 2008 9.08 Ki=0.83nM // 2rkf.pdf (AB1) +3a2o 0.88 2010 9.08 Ki=0.83nM // 3a2o.pdf (KNJ) +3aox 1.75 2011 9.08 Ki=0.83nM // 3aox.pdf (EMH) +3dst 1.90 2008 9.08 Kd=0.83nM // 3dss.pdf (GRG) +3ffg 1.54 2009 9.08 Ki=0.84nM // 3ffg.pdf (FFG) +3sue 2.20 2012 9.08 Ki=0.84nM // 3su0.pdf (SUE) +3x00 1.30 2015 9.08 Kd=0.83nM // 3x00.pdf (ZOF) +4qn7 2.30 2014 9.08 IC50=0.84nM // 4qn5.pdf (G39) +6ckw 2.06 2018 9.08 Kd=0.83nM // 6chl.pdf (F6D) +1akr 1.58 1998 9.09 Kd=0.82nM // 1akr.pdf (FMN ox) +1d3d 2.04 2000 9.09 Kd=0.81nM // 1d3d.pdf (BZT) +1msn 2.00 2003 9.09 Kd=0.81nM // 1msn.pdf (JE2) +2g5t 2.30 2006 9.09 Ki=0.82nM // 2g5t.pdf (ACF) +2v58 2.10 2009 9.09 Kd=0.82nM // 2v58.pdf (LZJ) +2w8y 1.80 2009 9.09 Ki=0.82nM // 2w8y.pdf (486) +3agm 2.00 2010 9.09 Ki=0.82nM // 3agm.pdf (8-mer) +3eq7 2.89 2009 9.09 IC50=0.81nM // 3eq7.pdf (X99) +3mw1 2.80 2011 9.09 IC50=0.82nM // 3mw1.pdf (MIH) +4kp6 1.50 2013 9.09 IC50=0.81nM // 4kp6.pdf (1S1) +4zls 1.53 2015 9.09 Ki=0.82nM // 4zls.pdf (G61) +5kw2 2.76 2018 9.09 Ki=0.81nM // 5kw2.pdf (6XQ) +6cdm 2.41 2018 9.09 Kd=0.805nM // 5tkj.pdf (8-mer) +1akq 1.90 1998 9.10 Kd=0.79nM // 1akq.pdf (FMN ox) +1h22 2.15 2002 9.10 Ki=0.8nM // 1h22.pdf (E10) +1sj0 1.90 2004 9.10 IC50=0.8nM // 1sj0.pdf (E4D) +2b5j 2.90 2005 9.10 IC50=0.8nM // 2b5j.pdf (3AC) +2c6e 2.10 2006 9.10 IC50=0.8nM // 2c6e.pdf (HPM) +2q1j 1.90 2007 9.10 IC50=0.8nM // 2q1j.pdf (FXI) +2qd7 1.11 2008 9.10 Ki=0.80nM // 2qci.pdf (065) +2yiw 2.00 2011 9.10 IC50=0.8nM // 2yis.pdf (YIW) +2z92 2.30 2008 9.10 Kd=0.8nM // 2z91.pdf (ENE) +3byu 2.30 2008 9.10 IC50=0.8nM // 3bys.pdf (AM6) +3ds6 2.90 2008 9.10 IC50=0.8nM // 3ds6.pdf (A17) +3g72 1.90 2009 9.10 IC50=0.8nM // 3g6z.pdf (A6T) +3gnw 2.39 2009 9.10 Kd=0.79nM // 3gnv.pdf (XNC) +3kck 2.20 2009 9.10 Ki=0.8nM // 3kck.pdf (3KC) +3krl 2.40 2010 9.10 IC50=0.8nM // 3krj.pdf (KRL) +3lea 2.00 2010 9.10 Ki=0.8nM // 3le9.pdf (Z93) +3lpk 1.93 2010 9.10 Ki=0.8nM // 3lnk.pdf (Z76) +3mdz 2.32 2010 9.10 Ki=0.8nM // 3mdz.pdf (EZL) +3o56 2.42 2011 9.10 Kd=794pM // 3o56.pdf (ZG1) +3pwm 1.46 2011 9.10 Kd=0.8nM // 3pwm.pdf (017) +3qri 2.10 2011 9.10 IC50=0.8nM // 3qri.pdf (919) +3uok 2.95 2012 9.10 IC50=0.8nM // 3unj.pdf (0C6) +3vf7 1.30 2012 9.10 Ki=0.80nM // 3vf7.pdf (031) +4az6 1.36 2013 9.10 Ki=0.8nM // 4az5.pdf (OAN) +4e3k 1.43 2012 9.10 Ki=0.8nM // 4e3i.pdf (0NA) +4hws 1.70 2013 9.10 Ki=0.8nM // 4hwo.pdf (1B3) +4mwq 2.00 2013 9.10 IC50=0.79nM // 4mwq.pdf (G39) +4n1t 1.60 2014 9.10 IC50=0.8nM // 4n1t.pdf (2GD) +4ppa 2.67 2014 9.10 Ki=0.8nM // 4pp9.pdf (2VU) +5eek 1.59 2016 9.10 Ki=0.8nM // 5edu.pdf (TSN) +5gmp 2.80 2017 9.10 IC50=0.8nM // 5gmp.pdf (F62) +5ivt 1.15 2016 9.10 IC50=0.8nM // 5ivq.pdf (6EE) +5ncz 1.94 2017 9.10 IC50=0.8nM // 5ncy.pdf (8TN) +5nwz 2.37 2018 9.10 Kd=0.8nM // 5nud.pdf (9CT) +5sz0 1.63 2016 9.10 Ki=0.8nM // 5sz0.pdf (72D) +5t2d 2.90 2017 9.10 IC50=0.794nM // 5t23.pdf (74L) +6aum 2.95 2018 9.10 IC50=0.8nM // 6aum.pdf (BXV) +6c2r 1.96 2019 9.10 Ki=0.8nM // 6c2r.pdf (EG7) +6gg8 1.80 2019 9.10 Ki=0.79nM // 6gg8.pdf (EY8) +6sd9 2.35 2019 9.10 Kd<0.8nM // 6sd9.pdf (88Z) +6sq0 1.77 2019 9.10 IC50=0.79nM // 6sq0.pdf (LRQ) +1d9i 2.30 2000 9.11 Ki=0.78nM // 1d9i.pdf (00P) +1rhk 2.50 2004 9.11 IC50=0.771nM // 1rhk.pdf (6-mer) +4xu0 1.60 2015 9.11 Kd=0.769nM // 4xtv.pdf (44N) +3ttp 2.23 2012 9.12 Kd=750pM // 3ttp.pdf (017) +3v6s 2.97 2012 9.12 IC50=0.75nM // 3v6r.pdf (0F0) +5b4l 2.40 2016 9.12 IC50=0.76nM // 5b4k.pdf (6DW) +5nkb 1.50 2017 9.12 Kd=0.76nM // 5njz.pdf (8ZT) +5vad 2.36 2017 9.12 Kd=0.76nM // 5vad.pdf (91Y) +1ove 2.10 2003 9.13 IC50=0.74nM // 1ove.pdf (358) +1ta6 1.90 2004 9.13 Ki=0.74nM // 1ta6.pdf (177) +2wb5 2.31 2009 9.13 Ki=0.74nM // 2wb5.pdf (VGB) +3su3 1.30 2012 9.13 Ki=0.74nM // 3su0.pdf (SU3) +3gen 1.60 2010 9.14 IC50=0.72nM // 3gen.pdf (B43) +3qg6 2.50 2011 9.14 IC50=0.73nM // 3qg6.pdf (8-mer) +3zmm 2.51 2013 9.14 Ki=0.72nM // 3zmm.pdf (F9J) +4n1z 2.35 2014 9.14 Ki=0.72nM // 4n1z.pdf (N1Z) +5dhg 3.00 2015 9.14 Ki=0.72nM // 5dhg.pdf (DGV) +5j20 1.76 2017 9.14 Kd=0.72nM // 5j20.pdf (6FJ) +5l30 1.73 2016 9.14 Ki=0.72nM // 5l2y.pdf (70A) +5t8e 2.71 2017 9.14 IC50=0.72nM // 5t8e.pdf (77U) +1ayu 2.20 1998 9.15 Ki=0.7nM // 1ayu.pdf (INA) +1czl 1.80 1999 9.15 Kd=0.71nM // 1czl.pdf (FMN sq) +1d5j 2.60 2000 9.15 IC50=0.7nM // 1d5j.pdf (MM3) +1pig 2.20 1996 9.15 IC50=0.7nM // 1pig.pdf (8-mer) +2fde 2.70 2006 9.15 IC50=0.7nM // 2fde.pdf (385) +2qmg 1.89 2008 9.15 Ki=0.7nM // 2qmg.pdf (SC6) +2wxg 2.00 2010 9.15 IC50=0.7nM // 2wxf.pdf (ZZN) +2xjx 1.66 2010 9.15 Kd=0.71nM // 2xab.pdf (XJX) +3a3y 2.80 2009 9.15 Kd=0.7nM // 3a3y.pdf (OBN) +3bhx 1.60 2008 9.15 IC50=0.7nM // 3bhx.pdf (BHX) +3d91 2.20 2008 9.15 Ki=0.7nM // 3d91.pdf (REM) +3ibu 1.41 2009 9.15 Ki=0.7nM // 3ibi.pdf (O48) +3rsv 2.50 2011 9.15 IC50=0.7nM // 3rsv.pdf (3RS) +3sn7 1.82 2011 9.15 IC50=0.7nM // 3sn7.pdf (540) +3snl 2.40 2011 9.15 IC50=0.7nM // 3sn7.pdf (548) +4bsq 1.96 2013 9.15 IC50=0.7nM // 4bs5.pdf (QQV) +4clj 1.66 2014 9.15 Ki=0.70nM // 4cli.pdf (5P8) +4mf1 2.11 2013 9.15 Ki=0.7nM // 4mf0.pdf (29Y) +4p6w 1.95 2014 9.15 Ki=0.7nM // 4p6w.pdf (MOF) +4pqn 1.71 2014 9.15 Ki=0.7nM // 4pqn.pdf (2W6) +4ql8 2.10 2015 9.15 IC50=0.7nM // 4ql8.pdf (JAD) +4rcd 1.90 2015 9.15 IC50=0.7nM // 4rcd.pdf (3LL) +4udb 2.36 2015 9.15 IC50=0.7nM // 4uda.pdf (CV7) +4xg9 2.91 2015 9.15 IC50=0.7nM // 4xg3.pdf (X9G) +4y8y 2.60 2015 9.15 Ki=0.7nM // 4y8y.pdf (4D5) +5aml 1.36 2015 9.15 Ki=0.7nM // 5amd.pdf (51J) +5ism 2.00 2016 9.15 IC50=0.7nM // 5ism.pdf (6DG) +5j18 NMR 2016 9.15 Kd=0.71nM // 5j18.pdf (6FS) +5kr0 1.80 2016 9.15 Ki=0.71nM // 5kqx.pdf (478) +5ntp 1.70 2017 9.15 IC50=0.7nM // 5nti.pdf (98E) +5zxi 2.10 2019 9.15 IC50=0.7nM // 5zxi.pdf (9LU) +6aak 2.67 2018 9.15 IC50=0.71nM // 6aah.pdf (9T6) +6bvh 1.93 2018 9.15 Ki=0.7nM // 6bvh.pdf (14-mer) +6c7q 1.51 2018 9.15 Ki=0.7nM // 6c7q.pdf (EO1) +6dkb 2.68 2018 9.15 Kd=0.7nM // 6dkb.pdf (FKY) +6gop 2.90 2018 9.15 IC50=0.7nM // 6gop.pdf (F6K) +6mod 1.85 2019 9.15 IC50=0.71nM // 6mo4.pdf (JWV) +6n6o 2.60 2019 9.15 IC50=0.0007uM // 6n6o.pdf (KE7) +6odz 1.30 2019 9.15 Ki=0.7nM // 6odz.pdf (M8J) +8cpa 2.00 1994 9.15 Ki=710pM // 8cpa.pdf (AGF) +3q2h 2.33 2011 9.16 IC50=690pM // 3q2g.pdf (QHF) +5q0e 2.12 2017 9.16 Ki=0.69nM // 5q0d.pdf (9FD) +5usf 2.75 2017 9.16 IC50=0.69nM // 5usf.pdf (YSA) +1xoq 1.83 2004 9.17 IC50=0.68nM // 1xoq.pdf (ROF) +2ozr 2.30 2007 9.17 IC50=0.67nM // 2ow9.pdf (GG1) +2p94 1.80 2007 9.17 Ki=0.67nM // 2p93.pdf (ME4) +4ayv 2.80 2012 9.17 Ki=0.68nM // 4ax9.pdf (9MQ) +4phv 2.10 1993 9.17 IC50=0.67nM // 4phv.pdf (VAC) +5wl0 2.40 2017 9.17 Kd=0.67nM // 5wl0.pdf (21G) +5zz4 2.90 2018 9.17 IC50=0.67nM // 5zz4.pdf (9M3) +6hzd 1.90 2019 9.17 Ki=0.68nM // 6hlb.pdf (6-mer) +6moo 2.20 2019 9.17 IC50=0.68nM // 6mo4.pdf (JWV) +6n7c 1.69 2019 9.17 Ki=0.67nM // 6n7c.pdf (KF1) +1z71 1.80 2005 9.18 Ki=0.66nM // 1z71.pdf (L17) +2fgu 2.00 2006 9.18 Kd=0.66nM // 2fgu.pdf (5-mer) +4ocz 2.94 2014 9.18 Ki=0.66nM // 4ocz.pdf (2RU) +5dhh 3.00 2015 9.18 Ki=0.66nM // 5dhg.pdf (DGW) +5y7k 2.51 2019 9.18 IC50=0.666nM // 5y7h.pdf (8VU) +1x81 3.50 2004 9.19 IC50=0.65nM // 1x81.pdf (JAN) +2f14 1.71 2006 9.19 Kd=0.64nM // 2f14.pdf (FL1) +2hy0 1.70 2007 9.19 IC50=0.65nM // 2hxl.pdf (306) +2w77 2.90 2009 9.19 Kd=0.65nM // 2w16.pdf (10-mer) +2xb7 2.50 2010 9.19 Ki=0.65nM // 2xb7.pdf (GUI) +2xy9 1.97 2011 9.19 Ki=0.65nM // 2xy9.pdf (3ES) +3ozg 1.99 2011 9.19 Ki=0.65nM // 3ozf.pdf (SSI) +3vfa 1.43 2012 9.19 Ki=0.65nM // 3vfa.pdf (031) +5zun 1.35 2018 9.19 IC50=0.64nM // 5zun.pdf (9JX) +6ays 1.70 2018 9.19 Ki=0.65nM // 6ays.pdf (HT6) +6f5l 1.63 2018 9.19 IC50=0.65nM // 6ety.pdf (CQB) +5laq 2.40 2018 9.20 Ki=0.63nM // 5g2b.pdf (6M5) +5t2m 2.80 2017 9.20 IC50=0.63nM // 5t23.pdf (74N) +5upz 1.27 2017 9.20 Ki=0.63nM // 5uov.pdf (8HD) +6awn 3.62 2017 9.20 Kd=0.63nM // 6awn.pdf (8PR) +6dyz 1.62 2019 9.20 Kd=0.63nM // 6dyu.pdf (OS2) +6ggg 1.71 2019 9.20 Ki=0.63nM // 6ggg.pdf (EYN) +6mwe 2.05 2018 9.20 Kd=0.63nM // 6mwe.pdf (919) +1kwq 2.60 2003 9.21 IC50=0.62nM // 1kwq.pdf (SG1) +1mh5 2.10 2003 9.21 Kd=0.61nM // 1mh5.pdf (HAL) +1r6g 3.00 2005 9.21 IC50=0.62nM // 1r6g.pdf (442) +1sqa 2.00 2004 9.21 Ki=0.62nM // 1sqa.pdf (UI1) +4xty 1.80 2015 9.21 Kd=0.614nM // 4xtv.pdf (44L) +5ee7 2.50 2016 9.21 Kd=0.62nM // 5ee7.pdf (5MV) +5vp0 2.20 2017 9.21 IC50=0.61nM // 5vp0.pdf (9GJ) +6hld 2.10 2019 9.21 Ki=0.618nM // 6hlb.pdf (7-mer) +6pgx 1.36 2019 9.21 Ki=0.62nM // 6pgx.pdf (OJ4) +1d4k 1.85 2000 9.22 Ki=0.6nM // 1d4k.pdf (PI8) +1fcz 1.38 2000 9.22 Kd=0.6nM // 1fcz.pdf (156) +1hpo 2.50 1997 9.22 Ki=0.6nM // 1hpo.pdf (UNI) +1hps 2.30 1994 9.22 Ki=0.6nM // 1hps.pdf (RUN) +1hpv 1.90 1995 9.22 Ki=0.60nM // 1hpv.pdf (478) +1jp5 2.70 2001 9.22 Ki=0.6nM // 1jp5.pdf (9-mer) +1uho 2.50 2004 9.22 Kd=0.6nM // 1uho.pdf (VDN) +1x39 1.80 2005 9.22 Ki=0.6nM // 1x39.pdf (IDE) +1z1r 1.85 2005 9.22 Ki=0.6nM // 1z1r.pdf (HBH) +1zvx 1.87 2006 9.22 Ki=0.6nM // 1zvx.pdf (FIN) +2cer 2.29 2006 9.22 Ki<=0.6nM // 2cer.pdf (PGI) +2jb5 2.80 2008 9.22 Kd=600pM // 2jb5.pdf (T5C) +2o4l 1.33 2006 9.22 Kd=608pM // 2o4k.pdf (TPV) +2v0z 2.20 2007 9.22 IC50=0.6nM // 2v0z.pdf (C41) +2yb9 2.40 2011 9.22 IC50=0.6nM // 2yb9.pdf (HA0) +3b2w 2.30 2007 9.22 IC50=0.6nM // 3b2w.pdf (9NH) +3b8r 2.70 2008 9.22 IC50=0.6nM // 3b8r.pdf (887) +3gc7 1.80 2009 9.22 IC50=0.6nM // 3gc7.pdf (B45) +3of8 2.20 2010 9.22 Ki=0.6nM // 3of8.pdf (I0Y) +3rwp 1.92 2011 9.22 Ki=0.6nM // 3rwp.pdf (ABQ) +3zc6 2.42 2013 9.22 IC50=0.6nM // 3zc6.pdf (VFC) +4an3 2.10 2012 9.22 IC50=0.6nM // 4an3.pdf (5Y0) +4f4p 2.37 2012 9.22 IC50=0.6nM // 4f4p.pdf (0SB) +4jff 2.43 2013 9.22 Kd=0.6nM // 4jfd.pdf (10-mer) +4jia 1.85 2013 9.22 Ki=0.6nM // 4ji9.pdf (1K3) +4s1g 2.10 2015 9.22 Ki=0.6nM // 4s1g.pdf (43T) +4uzd 3.20 2014 9.22 IC50=0.6nM // 4uyn.pdf (QMN) +4wx4 1.03 2015 9.22 IC50=0.0006uM // 4wx4.pdf (3VF) +4yht 3.05 2016 9.22 IC50=0.6nM // 4yht.pdf (4EF) +5eei 1.32 2016 9.22 Ki=0.6nM // 5edu.pdf (SHH) +5i3w 2.15 2016 9.22 Kd=0.6nM // 5i3v.pdf (68L) +5ntw 1.64 2017 9.22 IC50=0.6nM // 5nti.pdf (98N) +6gcx 1.55 2019 9.22 IC50=0.6nM // 6gcr.pdf (EUW) +6h33 1.58 2018 9.22 Ki=0.6nM // 6h2z.pdf (FKQ) +6i3u 2.09 2019 9.22 IC50=0.6nM // 6i3u.pdf (H2E) +6n7b 1.81 2019 9.22 Ki=0.6nM // 6n7b.pdf (KEY) +4xu2 1.85 2015 9.23 Kd=0.592nM // 4xtv.pdf (44Q) +4dv8 1.63 2012 9.24 Ki=0.58nM // 4dv8.pdf (0LX) +4hwb 2.61 2013 9.24 Kd=0.57nM // 4hwb.pdf (NHE) +4pjt 2.35 2014 9.24 IC50=0.57nM // 4pjt.pdf (2YQ) +5h7g 1.85 2016 9.24 Kd=0.57nM // 5h7g.pdf (13-mer) +5koq 2.70 2016 9.24 IC50=0.58nM // 5koq.pdf (6VR) +5llp 1.48 2017 9.24 Kd=0.58nM // 5llc.pdf (6Z9) +6drx 3.10 2018 9.24 Kd=0.58nM // 6drx.pdf (H8G) +6g3o 2.27 2018 9.24 Ki=0.58nM // 6g3o.pdf (EL8) +6n77 1.64 2019 9.24 Ki=0.57nM // 6n77.pdf (KEJ) +3mg0 2.68 2011 9.25 Ki=0.56nM // 3mg0.pdf (BO2) +5n87 2.29 2017 9.25 Kd=0.56nM // 5n7v.pdf (N66) +1db1 1.80 2000 9.26 Kd=0.55nM // 1db1.pdf (VDX) +2avv 1.50 2006 9.26 Ki=0.55nM // 2avv.pdf (MK1) +3zlr 2.03 2013 9.26 Kd=0.55nM // 3zk6.pdf (X0B) +4inu 3.10 2013 9.26 IC50=0.55nM // 4inr.pdf (1G6) +4ty1 2.70 2015 9.26 Ki=0.55nM // 4ty1.pdf (38W) +4zj8 2.75 2016 9.26 Ki=0.55nM // 4zj8.pdf (SUV) +5u9d 1.33 2017 9.26 IC50=0.55nM // 5u9d.pdf (83P) +1sdt 1.30 2004 9.27 Ki=540pM // 1sdt.pdf (MK1) +2xab 1.90 2010 9.27 Kd=0.54nM // 2xab.pdf (VHD) +3b65 1.80 2008 9.27 Ki=0.54nM // 3b5r.pdf (3B6) +3nzk 1.80 2011 9.27 Ki=0.54nM // 3nzk.pdf (C90) +3ti6 1.69 2011 9.27 IC50=0.54nM // 3ti3.pdf (G39) +4xtv 1.45 2015 9.27 Kd=0.54nM // 4xtv.pdf (44K) +5a0c 2.10 2015 9.27 IC50=0.54nM // 5a09.pdf (JJV) +1xow 1.80 2004 9.28 Kd=0.52nM // 1xow.pdf (R18) +2ao6 1.89 2005 9.28 Kd=0.52nM // 2ao6.pdf (R18) +2qtu 2.53 2007 9.28 Ki=0.53nM // 2qtu.pdf (3AS) +3g58 2.05 2010 9.28 IC50=0.52nM // 3g45.pdf (988) +3kdc 2.20 2010 9.28 Kd=0.52nM // 3kdb.pdf (JZP) +3p8n 1.90 2011 9.28 Ki=0.53nM // 3p8n.pdf (L4T) +3rux 1.70 2011 9.28 Kd=0.53nM // 3rux.pdf (BS5) +3vhd 1.52 2012 9.28 Kd=0.52nM // 3vha.pdf (VHE) +4asd 2.03 2012 9.28 Ki=0.52nM // 4ag8.pdf (BAX) +4n6h 1.80 2013 9.28 Kd=0.52nM // 4n6h.pdf (EJ4) +4ybj 2.61 2016 9.28 Kd=0.53nM // 4ybj.pdf (4A9) +5iu4 1.72 2016 9.28 Ki=0.53nM // 5iu4.pdf (ZMA) +5t52 1.70 2016 9.28 Kd=0.52nM // 5t52.pdf (A2G/NGA) +5tyn 1.53 2017 9.28 IC50=0.52nM // 5tyj.pdf (7NS) +6op9 2.50 2019 9.28 Kd=0.52nM // 4otw.pdf (DB8) +830c 1.60 1999 9.28 Ki=0.52nM // 830c.pdf (RS1) +2ayr 1.90 2005 9.29 Ki=0.51nM // 2ayr.pdf (L4G) +5kqy 1.65 2016 9.29 Ki=0.51nM // 5kqx.pdf (017) +5vp1 1.86 2017 9.29 IC50=0.51nM // 5vp1.pdf (9GA) +1bil 2.40 1996 9.30 IC50=0.5nM // 1bil.pdf (0IU) +1udt 2.30 2004 9.30 Kd=0.5nM // 1udt.pdf (VIA) +1w6h 2.24 2006 9.30 Ki=0.5nM // 1w6h.pdf (TIT) +1xp1 1.80 2004 9.30 IC50=0.5nM // 1xp1.pdf (AIH) +2aux 2.40 2006 9.30 IC50=0.50nM // 2aux.pdf (CT1) +2og8 2.30 2007 9.30 IC50=0.5nM // 2ofv.pdf (1N8) +2wxk 2.90 2010 9.30 IC50=0.5nM // 2wxf.pdf (RW4) +2yxj 2.20 2007 9.30 Ki=0.5nM // 2yxj.pdf (N3C) +2znt 1.60 2009 9.30 Ki=0.5nM // 2zns.pdf (DYH) +3b8q 2.75 2008 9.30 IC50=0.5nM // 3b8q.pdf (900) +3bys 2.20 2008 9.30 IC50=0.5nM // 3bys.pdf (AM5) +3d7f 1.54 2008 9.30 IC50=0.5nM // 3d7d.pdf (YBY) +3drs 3.15 2008 9.30 IC50=0.5nM // 3drp.pdf (R8D) +3fv1 1.50 2010 9.30 Ki=0.5nM // 2zns.pdf (DYH) +3kf4 1.90 2009 9.30 IC50<0.5nM // 3kf4.pdf (B90) +3kqb 2.25 2010 9.30 Ki=0.5nM // 3ffg.pdf (LGJ) +3kwj 2.80 2010 9.30 IC50=0.5nM // 3kwj.pdf (23Q) +3mg4 3.11 2011 9.30 Ki=0.50nM // 3mg0.pdf (LXT) +3mvh 2.01 2010 9.30 IC50=0.5nM // 3mv5.pdf (WFE) +3nu6 1.16 2010 9.30 Ki=0.5nM // 3nu3.pdf (478) +3v9b 2.10 2012 9.30 IC50=0.5nM // 3v9b.pdf (IHM) +3vtb 2.00 2013 9.30 IC50=0.5nM // 3vtb.pdf (TKA) +4btu 2.37 2013 9.30 IC50=0.5nM // 4bti.pdf (6XS) +4crf 2.30 2015 9.30 Ki=0.5nM // 4cr5.pdf (R9B) +4er2 2.00 1991 9.30 Ki=0.5nM // 4er2.pdf (6-mer) +4fkk 2.60 2012 9.30 Ki=0.5nM // 4fkk.pdf (BES) +4hld 2.00 2012 9.30 IC50=0.5nM // 4hlc.pdf (16T) +4hzx 2.20 2013 9.30 IC50=0.5nM // 4hzw.pdf (G39) +4q1a 1.90 2015 9.30 Ki=0.5nM // 4q1a.pdf (2XZ) +4qge 2.00 2014 9.30 Ki=0.5nM // 4qge.pdf (35O) +5anv 1.16 2016 9.30 Kd=0.0005uM // 5ans.pdf (RGJ) +5ceo 2.28 2015 9.30 Ki<0.0005uM // 5ceo.pdf (50D) +5cgc 3.10 2015 9.30 Ki=0.5nM // 5cgc.pdf (51D) +5cgd 2.60 2015 9.30 Ki=0.5nM // 5cgc.pdf (51E) +5dcz 2.23 2016 9.30 IC50=0.5nM // 5dcz.pdf (59B) +5eak 2.80 2016 9.30 IC50=0.5nM // 5eak.pdf (24R) +5l17 2.40 2017 9.30 IC50=0.5nM // 5l15.pdf (ZMR) +5t18 1.50 2017 9.30 Kd=0.5nM // 5t18.pdf (73T) +5u7d 1.75 2017 9.30 IC50=0.5nM // 5u7d.pdf (19F) +6fe5 1.52 2019 9.30 IC50=0.50nM // 6ety.pdf (D6E) +6h2z 1.94 2018 9.30 Ki=0.5nM // 6h2z.pdf (FKE) +6h34 1.55 2018 9.30 Ki=0.5nM // 6h2z.pdf (FKK) +6hza 1.90 2019 9.30 Ki=0.504nM // 6hlb.pdf (5-mer) +6nad 2.90 2019 9.30 Kd=0.5nM // 6nad.pdf (KHY) +6nzr 2.56 2019 9.30 IC50=0.5nM // 6nzp.pdf (LAJ) +6orr 2.25 2019 9.30 Ki=0.5nM // 6orr.pdf (N37) +6oy0 2.00 2019 9.30 Ki=0.504nM // 6oxo.pdf (NJ7) +6udu 1.75 2019 9.30 Ki=0.5nM // 6ud2.pdf (Q4Y) +1bn4 2.10 1999 9.31 Kd=0.49nM // 1bn4.pdf (AL9) +3lnz 1.95 2010 9.31 Kd=0.49nM // 3lnz.pdf (12-mer) +3rdq 1.60 2011 9.31 Kd=0.49nM // 3rdo.pdf (DTB) +6hle 1.99 2019 9.31 Ki=0.491nM // 6hlb.pdf (6-mer) +6ibl 2.70 2019 9.31 Ki=0.49nM // 6h7k.pdf (H98) +2aqu 2.00 2006 9.32 Ki=0.48nM // 2aqu.pdf (DR7) +3krr 1.80 2010 9.32 IC50=0.48nM // 3krr.pdf (DQX) +3vva 2.59 2013 9.32 IC50=0.48nM // 3vva.pdf (CHW) +3wha 1.30 2014 9.32 Kd=0.48nM // 3wha.pdf (WHA) +4i31 1.93 2013 9.32 IC50=0.48nM // 4i31.pdf (17-mer) +4okg 2.06 2014 9.32 IC50=0.48nM // 4okg.pdf (2SZ) +5jfp 1.49 2016 9.32 Ki=0.48nM // 5jfp.pdf (6KK) +3gw5 2.00 2009 9.33 IC50=0.47nM // 3gw5.pdf (72X) +3q4b 2.19 2011 9.33 IC50=0.47nM // 3q4b.pdf (RX5) +3vbq 1.85 2012 9.33 IC50=470pM // 3vbq.pdf (0F5) +1bn1 2.10 1999 9.34 Kd=0.46nM // 1bn1.pdf (AL5) +1inc 1.94 1994 9.34 Ki=0.46nM // 1inc.pdf (ICL) +3bv3 2.59 2008 9.34 IC50=0.46nM // 3bv2.pdf (P39) +3vf5 1.25 2012 9.34 Ki=0.46nM // 3vf5.pdf (031) +4ks2 2.60 2013 9.34 Ki=0.46nM // 4ks1.pdf (1SJ) +5b4k 2.90 2016 9.34 IC50=0.46nM // 5b4k.pdf (6DT) +5f9e 2.00 2016 9.34 IC50=0.46nM // 5f9e.pdf (5VS) +5n9k 1.64 2018 9.34 Ki=0.46nM // 5n9k.pdf (8QK) +6hkx 2.80 2019 9.34 Kd=456.3pM // 6hkx.pdf (GCE) +6hky 2.75 2019 9.34 Kd=456.3pM // 6hkx.pdf (GCE) +6o0m 1.75 2019 9.34 Ki=0.46nM // 6o0k.pdf (LBM) +2bdj 2.50 2006 9.35 IC50=0.45nM // 2bdj.pdf (HET) +2e27 1.70 2007 9.35 Kd=0.45nM // 2e27.pdf (AB0) +3tpx 1.80 2012 9.35 Kd=0.45nM // 3tpx.pdf (12-mer) +5waf 2.03 2017 9.35 Ki=0.45nM // 5wac.pdf (A0Y) +6h36 1.85 2018 9.35 Ki=0.45nM // 6h2z.pdf (FKE) +2r6w 2.00 2008 9.36 Ki=0.44nM // 2r6w.pdf (LLB) +2z4b 2.34 2007 9.36 Ki=0.44nM // 2q70.pdf (DC8) +3bv2 2.40 2008 9.36 IC50=0.44nM // 3bv2.pdf (P38) +6ghp 1.95 2018 9.36 Kd=0.44nM // 6ghp.pdf (EZ5) +6iji 2.70 2019 9.36 IC50=0.44nM // 6ijh.pdf (AEL) +1flm 1.30 2000 9.37 Kd=0.43nM // 1flm.pdf (FMN) +2p95 2.20 2007 9.37 Ki=0.43nM // 2p93.pdf (ME5) +3vs3 2.17 2013 9.37 IC50=0.43nM // 3vry.pdf (VSE) +4a16 2.65 2012 9.37 IC50=0.43nM // 4a16.pdf (H34) +4wzv 1.65 2015 9.37 IC50=0.43nM // 4wzv.pdf (E40) +5b5b 2.00 2016 9.37 IC50=0.43nM // 5b5b.pdf (AKX) +5xjm 3.20 2018 9.37 Kd=0.43nM // 5xjm.pdf (8-mer) +6iql 3.50 2019 9.37 Ki=0.43nM // 6iql.pdf (L74) +6me2 2.80 2019 9.37 Ki=0.43nM // 6me2.pdf (JEV) +3hqz 1.70 2009 9.38 IC50=0.42nM // 3hqw.pdf (PF8) +5t4b 1.76 2016 9.38 IC50=0.42nM // 5t4b.pdf (75N) +6me3 2.90 2019 9.38 Ki=0.42nM // 6me2.pdf (JEY) +6ohd 2.50 2019 9.38 IC50=0.42nM // 6ohd.pdf (MKP) +3nuj 1.50 2010 9.39 Ki=0.41nM // 3nu3.pdf (478) +3vrw 2.40 2012 9.39 IC50=0.41nM // 3vrt.pdf (YS5) +4ca5 1.85 2013 9.39 Ki=0.41nM // 4ca5.pdf (3EF) +4cqg 2.57 2014 9.39 IC50=0.41nM // 4cqg.pdf (OT5) +4mwr 1.80 2013 9.39 IC50=0.41nM // 4mwq.pdf (ZMR) +5n9n 1.84 2018 9.39 Ki=0.41nM // 5n9k.pdf (8QK) +1azx 2.90 1999 9.40 Kd=0.4nM // 1azx.pdf (NTP) +1cbr 2.90 1995 9.40 Kd=0.4nM // 1cbr.pdf (REA) +1e03 2.90 2000 9.40 Kd=0.4nM // 1e03.pdf (NTP) +1ebz 2.01 2002 9.40 Ki=0.40nM // 1ebz.pdf (BEC) +1fkf 1.70 1991 9.40 Kd=0.4nM // 1fkf.pdf (FK5) +1ksn 2.10 2002 9.40 Ki=0.4nM // 1ksn.pdf (FXV) +1met 1.90 1998 9.40 Ki=0.4nM // 1met.pdf (DMP) +1pme 2.00 1999 9.40 Ki=0.4nM // 1pme.pdf (SB2) +1sqn 1.45 2004 9.40 Kd=0.4nM // 1sqn.pdf (NDR) +1xp6 1.70 2004 9.40 IC50=0.4nM // 1xp6.pdf (AIU) +2bpx 2.80 1999 9.40 Ki=0.4nM // 2bpx.pdf (MK1) +2fm0 2.00 2006 9.40 IC50=0.4nM // 2fm0.pdf (M98) +2izx 1.30 2006 9.40 Kd=0.4nM // 2izx.pdf (DTD) +2o4r 1.98 2007 9.40 Ki=0.4nM // 2o4j.pdf (VD5) +2v10 3.10 2007 9.40 IC50=0.4nM // 2v0z.pdf (C61) +2w26 2.08 2008 9.40 Ki=0.4nM // 2w26.pdf (RIV) +3drr 2.89 2008 9.40 IC50=0.4nM // 3drp.pdf (R8E) +3e2m 2.00 2008 9.40 IC50=0.4nM // 3bqn.pdf (E2M) +3fw4 2.30 2010 9.40 Kd=0.4nM // 3fw4.pdf (CAQ) +3g70 2.00 2009 9.40 IC50=0.4nM // 3g6z.pdf (A5T) +3kqd 2.75 2010 9.40 Ki=0.40nM // 3ffg.pdf (LGL) +3lq8 2.02 2010 9.40 IC50=0.4nM // 3lq8.pdf (88Z) +3o64 1.88 2011 9.40 Ki=0.4nM // 3o64.pdf (786) +4a4q 1.80 2012 9.40 Ki=0.4nM // 4a4q.pdf (UX9) +4erf 2.00 2012 9.40 Kd=0.4nM // 4ere.pdf (0R3) +4fcr 1.70 2012 9.40 Kd=0.4nM // 4fcp.pdf (0TM) +4g31 2.28 2012 9.40 IC50=0.4nM // 4g31.pdf (0WH) +4mwv 2.00 2013 9.40 IC50=0.40nM // 4mwq.pdf (BCZ) +4oba 1.60 2014 9.40 IC50=0.4nM // 4oba.pdf (2TW) +4qac 2.10 2014 9.40 Kd=0.4nM // 4qaa.pdf (KK3) +4wrs 2.20 2015 9.40 IC50=0.4nM // 4rpv.pdf (3U1) +5anu 1.80 2016 9.40 Kd=0.0004uM // 5ans.pdf (58T) +5i3y 2.15 2016 9.40 Kd=0.4nM // 5i3v.pdf (68K) +5llo 1.60 2017 9.40 Kd=0.4nM // 5llc.pdf (5EF) +5lp1 1.91 2017 9.40 IC50=0.398nM // 5lp1.pdf (71H) +5ncy 1.90 2017 9.40 IC50=0.4nM // 5ncy.pdf (8TK) +5x27 2.95 2018 9.40 IC50=0.4nM // 5x26.pdf (7XR) +6got 1.56 2018 9.40 Ki=0.4nM // 6got.pdf (F6W) +6pz4 1.85 2019 9.40 IC50=0.0004uM // 6pz4.pdf (P6J) +6rni 1.54 2019 9.40 IC50=0.40nM // 6rn6.pdf (KAQ) +6suo 1.74 2019 9.40 IC50=0.40nM // 6sq0.pdf (LVH) +1nl4 2.70 2003 9.41 IC50=0.39nM // 1nl4.pdf (FTL) +2aa6 1.95 2005 9.41 Kd=0.39nM // 2aa6.pdf (STR) +3ekv 1.75 2009 9.41 Kd=0.39nM // 3ekp.pdf (478) +3ekx 1.97 2009 9.41 Kd=0.39nM // 3ekp.pdf (1UN) +4c1w 1.84 2014 9.41 Kd=0.39nM // 4c1w.pdf (SLT) +5jop 1.75 2017 9.41 Kd=0.39nM // 5jop.pdf (4-mer) +6acb 2.80 2018 9.41 IC50=0.39nM // 5zz2.pdf (9T9) +6pt3 3.30 2019 9.41 Ki=0.39nM // 6pt2.pdf (OWY) +1hsg 2.00 1996 9.42 Ki=0.38nM // 1hsg.pdf (MK1) +1hsh 1.90 1996 9.42 Ki=0.38nM // 1hsh.pdf (MK1) +3bgs 2.10 2008 9.42 Ki=380pM // 2q7o.pdf (DIH) +3e8u 2.10 2009 9.42 Kd=0.38nM // 3e8u.pdf (11-mer) +3ksq 2.10 2010 9.42 IC50=0.38nM // 3ksq.pdf (Z96) +5aaa 1.73 2016 9.42 Ki=0.38nM // 5a9u.pdf (VGH) +6ax1 2.26 2017 9.42 IC50=0.38nM // 6ax1.pdf (C0S) +6c7i 1.71 2018 9.42 IC50=0.38nM // 6c7d.pdf (EP7) +1cil 1.60 1994 9.43 Ki=0.37nM // 1cil.pdf (ETS) +2jdl 2.20 2008 9.43 IC50=0.37nM // 2jdl.pdf (11-mer) +3hr1 1.53 2009 9.43 IC50=0.37nM // 3hqw.pdf (PF9) +3rbu 1.60 2012 9.43 Ki=370pM // 3rbu.pdf (G88) +3vjk 2.49 2012 9.43 IC50=0.37nM // 3vjk.pdf (M51) +3vjm 2.10 2012 9.43 IC50=0.37nM // 3vjm.pdf (W61) +6bc9 1.80 2018 9.43 Ki=0.37nM // 6bbs.pdf (ETS) +6dry 2.92 2018 9.43 Ki=0.37nM // 6drx.pdf (H8D) +6mx8 1.96 2018 9.43 IC50=0.37nM // 5j7h.pdf (6GY) +1g1d 2.04 2000 9.44 Kd=0.36nM // 1g1d.pdf (FSB) +3c1k 1.84 2008 9.44 Ki=0.36nM // 3c1k.pdf (T15) +4mc9 1.19 2014 9.44 Ki=0.36nM // 4mc9.pdf (23L) +5fdr 2.60 2016 9.44 Ki=0.36nM // 5fc4.pdf (5X3) +6f7t 2.60 2018 9.44 Kd=0.36nM // 6f7t.pdf (12-mer) +5ml6 1.87 2017 9.45 Kd=358pM // 5ml2.pdf (9GD) +1p01 2.00 1990 9.46 Ki=0.35nM // 1p01.pdf (0EG) +1pau 2.50 1997 9.46 Ki=0.35nM // 1pau.pdf (5-mer) +2auz 2.30 2006 9.46 IC50=0.35nM // 2auz.pdf (CT2) +2pvn 2.00 2008 9.46 Ki=0.35nM // 2pvh.pdf (P63) +2yki 1.67 2011 9.46 Kd=0.35nM // 2yjw.pdf (YKI) +4b7p 1.70 2013 9.46 Kd=0.346nM // 4b7p.pdf (9UN) +4glr 1.90 2012 9.46 Kd=0.35nM // 4glr.pdf (18-mer) +5iub 2.10 2016 9.46 Ki=0.35nM // 5iu4.pdf (6DV) +5toz 1.98 2016 9.46 IC50=0.346nM // 5toz.pdf (7H4) +5unh 2.90 2017 9.46 Ki=0.35nM // 5unf.pdf (8EM) +6g2r 2.10 2019 9.46 Kd=0.35nM // 6g2r.pdf (EJK) +6h7y 1.81 2018 9.46 IC50=0.35nM // 5of0.pdf (FVZ) +1qbs 1.80 1997 9.47 Ki=0.34nM // 1qbs.pdf (DMP) +4wko 1.90 2015 9.47 Ki=0.34nM // 4wkn.pdf (HCE) +5unf 2.80 2017 9.47 Ki=0.34nM // 5unf.pdf (8ES) +5ung 2.80 2017 9.47 Ki=0.34nM // 5unf.pdf (8ES) +5v37 1.42 2018 9.47 Kd=0.34nM // 5v37.pdf (8WD) +1q4x 2.80 2004 9.48 Kd=0.33nM // 1q4x.pdf (G24) +1qfs 2.00 1999 9.48 IC50=0.33nM // 1qfs.pdf (ZPR) +1xjd 2.00 2004 9.48 Ki=0.33nM // 1xjd.pdf (STU) +4gfd 1.80 2012 9.48 Ki=0.33nM // 4gfd.pdf (0YB) +6e7j 1.30 2018 9.48 Ki=0.33nM // 6e7j.pdf (HWY) +1bnq 2.40 1999 9.49 Kd=0.32nM // 1bnq.pdf (AL4) +1ca8 2.10 1999 9.49 Ki=0.32nM // 1ca8.pdf (0KV) +2gdo 3.00 2007 9.49 IC50=0.32nM // 2gdo.pdf (12C) +2phb 2.30 2008 9.49 Kd=0.32nM // 2phb.pdf (230) +2r6y 2.00 2008 9.49 Ki=0.32nM // 2r6w.pdf (LLC) +3ixj 2.20 2010 9.49 IC50=0.32nM // 3ixj.pdf (586) +4djh 2.90 2012 9.49 Ki=0.32nM // 4djh.pdf (JDC) +4xu1 1.70 2015 9.49 Kd=0.324nM // 4xtv.pdf (44O) +5kr1 1.60 2016 9.49 Ki=0.32nM // 5kqx.pdf (017) +5nhf 2.14 2017 9.49 IC50<0.32nM // 5ngu.pdf (8X5) +4xu3 2.24 2015 9.50 Kd=0.315nM // 4xtv.pdf (44R) +1c6y 2.50 2000 9.51 Ki=0.31nM // 1c6y.pdf (MK1) +1hvr 1.80 1995 9.51 Ki=0.31nM // 1hvr.pdf (XK2) +1s19 2.10 2004 9.51 Kd=0.31nM // 1s19.pdf (MC9) +2p4s 2.20 2008 9.51 Ki=0.31nM // 2p4s.pdf (DIH) +3lhj 3.31 2010 9.51 Kd=0.31nM // 3lhj.pdf (LHJ) +3oag 2.30 2010 9.51 IC50=0.31nM // 3oad.pdf (LPQ) +5fbo 1.89 2016 9.51 IC50=0.31nM // 5fbo.pdf (5WH) +5uyu 1.90 2017 9.51 IC50=0.31nM // 5uyu.pdf (8QV) +1c7f 2.00 2000 9.52 Kd=0.30nM // 1c7f.pdf (FMN ox) +1m4h 2.10 2002 9.52 Ki=0.3nM // 1m4h.pdf (7-mer) +1ms6 1.90 2003 9.52 Kd=0.3nM // 1ms6.pdf (BLN) +1re8 2.10 2004 9.52 Ki=0.3nM // 1re8.pdf (BD2) +1vij 2.40 1999 9.52 IC50=0.3nM // 1vij.pdf (BAY) +1vik 2.40 1998 9.52 IC50=0.3nM // 1vik.pdf (BAY) +2ax9 1.65 2005 9.52 Ki=0.3nM // 2ax9.pdf (BHM) +2bys 2.05 2005 9.52 Kd=0.3nM // 2bys.pdf (LOB) +2g94 1.86 2006 9.52 Ki=0.3nM // 2g94.pdf (ZPQ) +2gvj 2.10 2006 9.52 Ki=0.3nM // 2gvj.pdf (DGB) +2hoc 2.10 2006 9.52 Ki=0.3nM // 2hoc.pdf (1CN) +2hog 1.90 2007 9.52 IC50=0.3nM // 2hog.pdf (710) +2pvw 1.71 2007 9.52 IC50=0.3nM // 2or4.pdf (G88) +2q6b 2.00 2007 9.52 IC50=0.3nM // 2q6b.pdf (HR2) +2z7r 2.00 2008 9.52 IC50=0.3nM // 2z7q.pdf (STU) +3fv3 1.85 2009 9.52 Ki=0.3nM // 3fv3.pdf (6-mer) +3g0w 1.95 2009 9.52 Ki=0.3nM // 3g0w.pdf (LGB) +3g5k 1.70 2009 9.52 Ki=0.3nM // 3g5k.pdf (BB2) +3m8q 2.70 2010 9.52 IC50=0.3nM // 3m8p.pdf (DJZ) +3u0t 2.50 2012 9.52 Kd=0.3nM // 3u0t.pdf (11-mer) +3v8t 2.00 2012 9.52 IC50=0.3nM // 3v5j.pdf (477) +3wym 2.00 2014 9.52 IC50=0.30nM // 3wym.pdf (3K9) +4dve 2.09 2012 9.52 Kd=0.3nM // 4dve.pdf (BTN) +4ewh 2.50 2012 9.52 Ki=0.3nM // 4ewh.pdf (T77) +4ivd 1.93 2013 9.52 Ki=0.3nM // 4iva.pdf (15T) +4ty7 2.09 2014 9.52 Ki=0.3nM // 4ty6.pdf (39F) +4wtu 1.85 2015 9.52 IC50=0.3nM // 4wtu.pdf (3UT) +4xj0 2.58 2015 9.52 Ki=0.3nM // 4xj0.pdf (41B) +4y73 2.14 2015 9.52 IC50=0.3nM // 4y73.pdf (XPY) +5edi 2.20 2016 9.52 IC50=0.3nM // 5edb.pdf (5M9) +5eol 2.20 2016 9.52 IC50=0.3nM // 5eol.pdf (5QO) +5llc 1.10 2017 9.52 Kd=0.3nM // 5llc.pdf (V26) +5nhl 2.07 2017 9.52 IC50<0.3nM // 5ngu.pdf (8XB) +5nho 2.24 2017 9.52 IC50<0.3nM // 5ngu.pdf (8XN) +6cjr 1.80 2019 9.52 Ki=0.30nM // 6cjj.pdf (E0G) +6j6m 1.25 2019 9.52 IC50=0.30nM // 6j6m.pdf (BA0) +6mo5 1.85 2019 9.52 IC50=0.3nM // 6mo4.pdf (JWP) +6mom 2.10 2019 9.52 Kd=0.3nM // 6mom.pdf (JX4) +6n7d 1.78 2019 9.52 Kd=0.3nM // 6n7d.pdf (KF4) +6nzq 2.11 2019 9.52 IC50=0.3nM // 6nzp.pdf (LB4) +1g52 1.80 2000 9.54 Kd=0.29nM // 1g52.pdf (F2B) +1lhe 2.25 1996 9.54 Ki=0.29nM // 1lhe.pdf (DI3) +2pog 1.84 2007 9.54 Ki=0.29nM // 2pog.pdf (WST) +2yit 2.20 2011 9.54 IC50=0.29nM // 2yiq.pdf (YIT) +3ppm 1.78 2011 9.54 Ki=0.29nM // 3ppm.pdf (JG1) +3pr0 2.20 2011 9.54 Ki=0.29nM // 3ppm.pdf (JG2) +3wt5 1.90 2014 9.54 IC50=0.29nM // 3wt5.pdf (YA1) +4afh 1.88 2012 9.54 Ki=0.29nM // 4afg.pdf (L0B) +5e2n 1.53 2016 9.54 Kd=0.29nM // 5dog.pdf (V14) +5jfd 1.46 2017 9.54 Ki=0.29nM // 5jfd.pdf (2TS) +1dmp 2.00 1997 9.55 Ki=0.28nM // 1dmp.pdf (DMQ) +1ws1 2.00 2005 9.55 Ki=0.28nM // 1ws1.pdf (BB2) +2jj3 2.28 2007 9.55 Ki=0.28nM // 2jj3.pdf (JJ3) +4eox 1.78 2012 9.55 IC50=0.28nM // 4eox.pdf (0S5) +4fcd 2.02 2012 9.55 IC50=0.28nM // 4fcb.pdf (0T6) +4gr0 1.50 2013 9.55 Ki=0.28nM // 4gql.pdf (R4B) +4wkp 1.58 2015 9.55 Ki=0.28nM // 4wkn.pdf (3QA) +6oxy 1.96 2019 9.55 Ki=0.283nM // 6oxo.pdf (NG4) +4iax 1.90 2013 9.56 Kd=0.273nM // 4iaw.pdf (LIZ) +1i37 2.00 2001 9.57 Ki=0.27nM // 1i37.pdf (DHT) +1o86 2.00 2003 9.57 Ki=0.27nM // 1o86.pdf (LPR) +1so2 2.40 2004 9.57 IC50=0.27nM // 1so2.pdf (666) +2z4o 1.60 2008 9.57 Ki=0.27nM // 2qci.pdf (065) +4ax9 1.90 2012 9.57 Ki=0.27nM // 4ax9.pdf (N5N) +4ea3 3.01 2012 9.57 IC50=0.27nM // 4ea3.pdf (0NN) +4lsj 2.35 2014 9.57 Ki=0.268nM // 4lsj.pdf (LSJ) +5fbn 1.80 2016 9.57 IC50=0.27nM // 5fbn.pdf (5WF) +5l15 2.40 2017 9.57 IC50=0.27nM // 5l15.pdf (G39) +6mqm 3.48 2019 9.57 Kd=0.269nM // 6mqc.pdf (7-mer) +1qku 3.20 2000 9.59 Kd=0.26nM // 1qku.pdf (EST) +4gql 1.15 2013 9.59 Ki=0.26nM // 4gql.pdf (R47) +4mc6 1.31 2014 9.59 Ki=0.26nM // 4mc6.pdf (23K) +5cjf 1.83 2015 9.59 Ki=0.26nM // 5cjf.pdf (520) +5tyr 1.80 2017 9.59 IC50=0.26nM // 5tyr.pdf (7O7) +6duk 2.20 2019 9.59 IC50=0.26nM // 6duk.pdf (JBJ) +1o45 1.80 2004 9.60 IC50=0.25nM // 1o45.pdf (687) +1snk 2.40 2004 9.60 IC50=0.25nM // 1snk.pdf (MYE) +3ert 1.90 1999 9.60 Ki=0.249nM // 3ert.pdf (OHT) +4gqp 2.00 2013 9.60 Kd=0.25nM // 4gqp.pdf (B40) +2qky 3.10 2008 9.61 Kd=0.247nM // 2qky.pdf (13Z) +3uzc 3.34 2012 9.61 Kd=0.248nM // 3uza.pdf (T4E) +1lhd 2.35 1996 9.62 Ki=0.24nM // 1lhd.pdf (DI2) +3oad 2.17 2010 9.62 IC50=0.24nM // 3oad.pdf (LPO) +3orn 2.80 2011 9.62 Kd=0.24nM // 3orn.pdf (3OR) +3s56 1.88 2012 9.62 Ki=0.24nM // 3s43.pdf (ROC) +5eob 1.75 2016 9.62 IC50=0.24nM // 5eob.pdf (5QQ) +5tqg 1.90 2017 9.62 Ki=0.24nM // 5tqe.pdf (7KS) +6c7f 1.82 2018 9.62 IC50=0.24nM // 6c7d.pdf (EOS) +7hvp 2.40 1993 9.62 Ki=0.24nM // 7hvp.pdf (6-mer) +4iaw 2.40 2013 9.63 Kd=0.234nM // 4iaw.pdf (LIZ) +1i7m 2.24 2001 9.64 IC50=0.23nM // 1i7m.pdf (_CG) +1if8 1.94 2001 9.64 Kd=230pM // 1if8.pdf (SBS) +2zx8 2.33 2009 9.64 Ki=231.4pM // 2zwz.pdf (ZX8) +3eky 1.80 2009 9.64 Kd=0.23nM // 3ekp.pdf (DR7) +3el1 1.70 2009 9.64 Kd=0.23nM // 3ekp.pdf (DR7) +3s53 1.50 2012 9.64 Ki=0.23nM // 3s43.pdf (017) +3s54 1.42 2012 9.64 Ki=0.23nM // 3s43.pdf (017) +4b7r 1.90 2012 9.64 Ki=0.23nM // 4b7j.pdf (G39) +5dh5 2.00 2016 9.64 Ki=0.23nM // 5dh4.pdf (5AY) +6cqt 2.27 2018 9.64 Kd=0.23nM // 6cqt.pdf (_VX) +6cqz 2.22 2018 9.64 Kd=0.23nM // 6cqt.pdf (_VX) +3pe1 1.60 2011 9.65 Ki=0.223nM // 3pe1.pdf (3NG) +3o9l 2.40 2011 9.66 IC50=0.22nM // 3o9l.pdf (LPN) +4acg 2.60 2012 9.66 Ki=0.22nM // 4acc.pdf (6LQ) +6b8y 1.65 2018 9.66 Ki=0.22nM // 6b8y.pdf (D0A) +6oxz 1.96 2019 9.67 Ki=0.216nM // 6oxo.pdf (NJG) +3c45 2.05 2008 9.68 IC50=0.21nM // 3c43.pdf (317) +3dp9 2.30 2009 9.68 Kd=208pM // 3dp9.pdf (BIG) +4ufd 1.43 2016 9.68 Ki=0.21nM // 4ufd.pdf (S49) +4zip 1.11 2015 9.68 Ki=0.21nM // 4zip.pdf (G64) +5awj 2.20 2015 9.68 IC50=0.21nM // 5awj.pdf (YSL) +6n78 1.83 2019 9.68 Ki=0.21nM // 6n78.pdf (KEP) +6n79 2.27 2019 9.68 Ki=0.21nM // 6n79.pdf (KES) +5ml3 1.40 2017 9.69 Kd=203pM // 5ml2.pdf (DL3) +6b3v 1.60 2018 9.69 Kd=203pM // 6b3v.pdf (7DQ) +1a7x 2.00 1998 9.70 Kd=0.2nM // 1a7x.pdf (FKA) +1bnu 2.15 1999 9.70 Kd=0.20nM // 1bnu.pdf (AL3) +1df8 1.51 2000 9.70 Kd=0.20nM // 1df8.pdf (BTN) +1eby 2.29 2002 9.70 Ki=0.20nM // 1eby.pdf (BEB) +1fkb 1.70 1993 9.70 Kd=0.2nM // 1fkb.pdf (RAP) +1jik 2.80 2001 9.70 IC50=0.2nM // 1jik.pdf (545) +1mrw 2.00 2003 9.70 Kd=0.2nM // 1mrw.pdf (K57) +1tyn 2.00 1995 9.70 Ki=0.2nM // 1tyn.pdf (CTA) +1vsn 2.00 2007 9.70 IC50=0.2nM // 1vsn.pdf (NFT) +2jbj 2.19 2006 9.70 Ki=0.2nM // 2jbj.pdf (G88) +2ofv 2.00 2007 9.70 IC50=0.2nM // 2ofv.pdf (242) +2vh6 1.95 2008 9.70 Ki=0.2nM // 2vh6.pdf (GSV) +3bwf 2.35 2008 9.70 IC50=200pM // 3bwf.pdf (DWC) +3drp 2.60 2008 9.70 IC50=0.2nM // 3drp.pdf (R8E) +3eyd 2.30 2009 9.70 Ki=0.2nM // 3eyd.pdf (BE8) +3g6z 2.00 2009 9.70 IC50=0.2nM // 3g6z.pdf (A7T) +3i06 1.10 2009 9.70 IC50=0.2nM // 3i06.pdf (QL2) +3imy 2.55 2009 9.70 Kd=0.2nM // 3imy.pdf (B72) +3kmm 2.80 2010 9.70 Kd=0.2nM // 3kmm.pdf (LHL) +3n5k 2.20 2011 9.70 IC50=0.2nM // 3n5k.pdf (TG1) +3nmq 2.20 2010 9.70 Ki=0.2nM // 3nmq.pdf (7PP) +3sm2 1.75 2011 9.70 Ki=0.2nM // 3slz.pdf (478) +3w54 2.30 2013 9.70 IC50=0.2nM // 3vva.pdf (RNB) +4bti 2.29 2013 9.70 IC50=0.2nM // 4bti.pdf (7R9) +4cd0 2.23 2014 9.70 Ki=0.2nM // 4ccb.pdf (AWJ) +4cmt 1.73 2014 9.70 Ki<0.2nM // 4cli.pdf (GWH) +4cmu 1.80 2014 9.70 Ki<0.2nM // 4cli.pdf (IV7) +4e3m 1.44 2012 9.70 Ki=0.2nM // 4e3i.pdf (0ND) +4fk6 2.20 2012 9.70 Ki=0.2nM // 4fk6.pdf (0UJ) +4m1j 1.80 2013 9.70 Ki=0.20nM // 4m1j.pdf (B0S) +4mib 2.30 2014 9.70 IC50=0.2nM // 4mia.pdf (28M) +4na7 2.80 2014 9.70 Ki=0.20nM // 4na7.pdf (1T5) +4q1n 2.09 2014 9.70 IC50=0.2nM // 4pyv.pdf (2Y9) +4qab 2.98 2014 9.70 Kd=0.2nM // 4qaa.pdf (KK2) +4v05 2.57 2014 9.70 Kd=0.2nM // 4uxq.pdf (66T) +5agv 1.93 2015 9.70 Kd=0.2nM // 5agu.pdf (11-mer) +5b5p 1.60 2017 9.70 IC50=0.2nM // 5b5o.pdf (WNN) +5dxt 2.25 2016 9.70 Ki=0.2nM // 5dxh.pdf (5H5) +5ke0 1.68 2016 9.70 IC50=0.2nM // 5ke0.pdf (6S9) +5sz4 1.60 2016 9.70 Ki=0.2nM // 5sz0.pdf (72D) +5sz7 1.78 2016 9.70 Ki=0.2nM // 5sz0.pdf (72H) +5u98 2.00 2017 9.70 Kd=0.2nM // 5u98.pdf (9-mer) +5uiu 2.02 2017 9.70 IC50=0.2nM // 5uiq.pdf (8CG) +6b8u 2.68 2017 9.70 IC50=0.0002uM // 5mz3.pdf (8EN) +6cjs 1.90 2019 9.70 Ki=0.20nM // 6cjj.pdf (2GJ) +6g6w 2.72 2018 9.70 IC50=0.2nM // 6g6w.pdf (EO5) +6nzp 2.35 2019 9.70 IC50=0.2nM // 6nzp.pdf (LB7) +6oja 1.55 2019 9.70 Kd=0.2nM // 6dzx.pdf (MET) +6ps1 3.20 2019 9.70 Ki=0.201nM // 6prz.pdf (TIM) +6ps6 2.70 2019 9.70 Ki=0.201nM // 6prz.pdf (TIM) +4crl 2.40 2015 9.71 Kd=195pM // 4crl.pdf (C1I) +1z6e 1.80 2006 9.72 Ki=0.19nM // 1z6e.pdf (IK8) +2i0g 2.50 2006 9.72 Ki=0.19nM // 2i0g.pdf (I0G) +3elm 1.90 2009 9.72 Ki=0.19nM // 3elm.pdf (24F) +3fuc 1.45 2009 9.72 Kd=190pM // 3fuc.pdf (9D9&9DG) +4lrh 2.80 2013 9.72 Kd=0.19nM // 4lrh.pdf (FOL) +4wkn 2.00 2015 9.72 Ki=0.19nM // 4wkn.pdf (TDI) +5bvf 1.90 2015 9.72 IC50=0.19nM // 5bvd.pdf (4VJ) +1d2s 1.55 2000 9.74 Kd=0.182nM // 1d2s.pdf (DHT) +1nh0 1.03 2004 9.74 Ki=0.18nM // 1nh0.pdf (5-mer) +2g00 2.10 2006 9.74 Ki=0.18nM // 2g00.pdf (4QC) +3dk1 1.07 2009 9.74 Ki=0.18nM // 3dk1.pdf (G05) +3e8r 1.90 2008 9.74 Ki=0.18nM // 3e8r.pdf (615) +3p3g 1.65 2011 9.74 Ki=180pM // 3p3c.pdf (3P3) +4b7q 2.73 2012 9.74 Ki=0.18nM // 4b7j.pdf (ZMR) +4u7q 1.70 2015 9.74 Ki=180pM // 4u7q.pdf (3EM) +5izf 2.10 2016 9.74 Kd=0.18nM // 5izf.pdf (6-mer) +5q0g 2.60 2017 9.74 Ki=0.18nM // 5q0d.pdf (9F7) +5tdi 1.40 2017 9.74 Ki=0.18nM // 5tdi.pdf (7AS) +5vk0 1.80 2018 9.74 Kd=0.18nM // 5vk0.pdf (14-mer) +6h9x 2.10 2019 9.74 Ki=0.18nM // 6h9x.pdf (SSA) +3pe2 1.90 2011 9.76 Ki=0.175nM // 3pe1.pdf (E1B) +4yhm 2.16 2016 9.76 Kd=173pM // 4yhi.pdf (4CC) +2yir 2.10 2011 9.77 IC50=0.17nM // 2yiq.pdf (YIR) +3ggu 1.80 2009 9.77 Ki=170pM // 3ggt.pdf (017) +456c 2.40 1999 9.77 Ki=0.17nM // 456c.pdf (CBP) +5a8y 1.90 2016 9.77 IC50=0.17nM // 5a8x.pdf (VBM) +5lxb 2.34 2016 9.77 Ki=0.17nM // 5lxb.pdf (7A9) +5na0 2.90 2017 9.77 Kd=0.17nM // 5n7v.pdf (8QZ) +6c7d 1.79 2018 9.77 IC50=0.17nM // 6c7d.pdf (EOJ) +6fs0 2.25 2018 9.77 Kd=0.00017uM // 6fs0.pdf (E4W) +6g4z 2.84 2018 9.77 Ki=0.17nM // 6g4y.pdf (ELW) +6ten 2.21 2019 9.77 IC50=0.17nM // 6te6.pdf (N5K) +4x24 1.50 2015 9.78 Ki=166pM // 4wkb.pdf (TDI) +6ps3 2.50 2019 9.78 Ki=0.166nM // 6prz.pdf (CVD) +1bnt 2.15 1999 9.80 Kd=0.16nM // 1bnt.pdf (AL2) +1h1b 2.00 2002 9.80 Ki=0.16nM // 1h1b.pdf (151) +1nlj 2.40 2003 9.80 Ki=0.16nM // 1nlj.pdf (2CA) +1tbz 2.30 1998 9.80 Ki=0.16nM // 1tbz.pdf (00Q) +2fb8 2.90 2006 9.80 Kd=0.16nM // 2fb8.pdf (215) +3e7b 1.70 2008 9.80 IC50=0.16nM // 3e7a.pdf (E7B) +3lxk 2.00 2010 9.80 Kd=0.16nM // 3lxk.pdf (MI1) +3nuo 1.35 2010 9.80 Ki=0.16nM // 3nu3.pdf (478) +4yur 2.65 2015 9.80 Ki=0.16nM // 4yur.pdf (4J7) +5bvd 1.90 2015 9.80 IC50=0.16nM // 5bvd.pdf (4VF) +5tku 2.12 2017 9.80 Ki=0.16nM // 5tks.pdf (7DK) +6bqh 2.70 2018 9.80 Ki=0.16nM // 6bqg.pdf (E2J) +6drz 3.10 2018 9.80 Ki=0.16nM // 6drx.pdf (H8J) +6ixd 1.00 2019 9.80 Ki=0.16nM // 6ixd.pdf (B0F) +1pvn 2.00 2003 9.82 Ki=0.15nM // 1pvn.pdf (MZP) +1zsr 2.06 2006 9.82 Ki=0.15nM // 1zsr.pdf (0ZT) +3ah8 2.90 2010 9.82 IC50=0.15nM // 3ah8.pdf (9-mer) +3m36 2.15 2010 9.82 Ki=0.15nM // 3m35.pdf (M35) +3nu3 1.02 2010 9.82 Ki=0.15nM // 3nu3.pdf (478) +4amz 2.00 2012 9.82 Ki=0.15nM // 4amy.pdf (2P4) +4ear 1.70 2013 9.82 Kd=151pM // 4ear.pdf (IM5) +4eb8 2.30 2013 9.82 Ki=151pM // 4ear.pdf (IM5) +4wup 1.75 2015 9.82 Kd=0.15nM // 4wr7.pdf (3UF) +4xtz 1.90 2015 9.82 Kd=0.153nM // 4xtv.pdf (594) +4zo5 2.50 2015 9.82 Ki=0.15nM // 4zo5.pdf (4Q0) +5jzy 1.27 2017 9.82 Ki=0.15nM // 5jfd.pdf (6OV) +2xef 1.59 2010 9.84 Ki=0.145nM // 2xef.pdf (AR8) +6dh8 1.95 2018 9.84 Ki=146.2pM // 6dgx.pdf (A60) +2std 2.10 1999 9.85 Ki=0.14nM // 2std.pdf (CRP) +2ycq 2.05 2011 9.85 IC50=0.14nM // 2xk9.pdf (UPX) +3kdb 1.66 2010 9.85 Kd=0.14nM // 3kdb.pdf (006) +3rdo 1.40 2011 9.85 Kd=0.14nM // 3rdo.pdf (BTN) +3sud 1.96 2012 9.85 Ki=0.14nM // 3su0.pdf (SUE) +5l2y 1.82 2016 9.85 Ki=0.14nM // 5l2y.pdf (70D) +5x02 2.40 2018 9.85 IC50=0.14nM // 5x02.pdf (F6M) +5ywx 1.74 2018 9.85 Kd=0.14nM // 5ywx.pdf (93C) +6d40 1.43 2019 9.85 Ki=0.14nM // 6d40.pdf (14-mer) +6h7o 2.80 2018 9.85 Kd=0.14nM // 6h7o.pdf (P32) +6oqd 1.48 2019 9.85 Ki=0.14nM // 6o6f.pdf (N0M) +6q89 2.21 2019 9.85 Ki=0.14nM // 6hb5.pdf (LSS) +1a52 2.80 1998 9.86 Ki=0.138nM // 1a52.pdf (EST) +6oy2 1.99 2019 9.87 Ki=0.134nM // 6oxo.pdf (NJJ) +6dh7 2.00 2018 9.88 Ki=131.3pM // 6dgx.pdf (K13) +1a42 2.25 1999 9.89 Kd=0.13nM // 1a42.pdf (BZU) +1bn3 2.20 1999 9.89 Kd=0.13nM // 1bn3.pdf (AL6) +1e66 2.10 2001 9.89 Ki=0.13nM // 1e66.pdf (HUX) +1ouk 2.50 2003 9.89 IC50=0.13nM // 1ouk.pdf (084) +1yt7 2.30 2005 9.89 IC50=0.13nM // 1yt7.pdf (3FC) +2drc 1.90 1994 9.89 Kd=0.13nM // 2drc.pdf (MTX) +5q0f 2.12 2017 9.89 Ki=0.13nM // 5q0d.pdf (9FA) +5u6b 2.84 2017 9.89 Ki=0.13nM // 5u6b.pdf (7YS) +6bbs 2.00 2018 9.89 Ki=0.13nM // 6bbs.pdf (BZ1) +6hkz 2.09 2018 9.89 IC50=0.13nM // 5of0.pdf (GBZ) +6ps4 2.60 2019 9.89 Ki=0.13nM // 6prz.pdf (JRZ) +3erd 2.03 1999 9.90 Ki=0.126nM // 3erd.pdf (DES) +1hxb 2.30 1997 9.92 Ki=0.12nM // 1hxb.pdf (ROC) +1nfs 1.96 2003 9.92 Kd<0.12nM // 1nfs.pdf (DED) +1zsf 1.98 2006 9.92 Ki=0.12nM // 1zsf.pdf (0ZS) +2vnp 2.19 2008 9.92 Ki=0.12nM // 2vnp.pdf (DED) +3bi1 1.50 2008 9.92 IC50=0.12nM // 3bhx.pdf (3BI) +3ies 2.00 2010 9.92 Kd=120pM // 3ies.pdf (M24) +3rlb 2.00 2011 9.92 Kd=120pM // 3rlb.pdf (VIB) +4hpy 1.50 2013 9.92 Kd=0.12nM // 4hpo.pdf (19-mer) +4qoc 1.70 2015 9.92 IC50=0.12nM // 4qoc.pdf (35T) +5nkn 2.20 2018 9.92 Kd=120pM // 5nkn.pdf (LOC) +6e4c 2.35 2019 9.92 IC50=120pM // 6e3m.pdf (HRJ) +6me4 3.20 2019 9.92 Ki=0.12nM // 6me2.pdf (ML2) +6dh6 1.97 2018 9.93 Ki=117.2pM // 6dgx.pdf (017) +6ps0 3.40 2019 9.94 Ki=0.114nM // 6prz.pdf (CAU) +1hvl 1.80 1994 9.95 Ki=112pM // 1hvl.pdf (A76) +4hvb 2.35 2013 9.95 Ki=0.111nM // 4hvb.pdf (19P) +6oxt 1.86 2019 9.95 Ki=0.111nM // 6oxo.pdf (NEJ) +1bv9 2.00 1998 9.96 Ki=0.11nM // 1bv9.pdf (XV6) +1fjs 1.92 2000 9.96 Ki=0.11nM // 1fjs.pdf (Z34) +2xmy 1.90 2010 9.96 Ki=0.11nM // 2xmy.pdf (CDK) +4m8y 2.22 2014 9.96 Ki=0.11nM // 4m8x.pdf (KGQ) +5lwe 2.80 2016 9.96 Kd=0.11nM // 5lwe.pdf (79K) +6e6w 2.35 2019 9.96 IC50=110pM // 6e3m.pdf (HWJ) +6o0p 1.80 2019 9.96 Ki=0.11nM // 6o0k.pdf (LBM) +6oxs 1.99 2019 9.96 Ki=0.109nM // 6oxo.pdf (NJ4) +6tel 2.19 2019 9.96 IC50=0.11nM // 6te6.pdf (N4Z) +1bnm 2.60 1999 10.00 Kd=0.10nM // 1bnm.pdf (AL8) +1bnn 2.30 1999 10.00 Kd=0.10nM // 1bnn.pdf (AL1) +1bxo 0.95 1998 10.00 Ki=0.10nM // 1bxo.pdf (PP7) +1d4h 1.81 2002 10.00 Ki=0.10nM // 1d4h.pdf (BEH) +1ec2 2.00 2002 10.00 Ki=0.10nM // 1ec2.pdf (BEJ) +1flr 1.85 1995 10.00 Kd=0.1nM // 1flr.pdf (FLU) +1fmb 1.80 1996 10.00 Ki=0.1nM // 1fmb.pdf (HYB) +1g37 2.00 2001 10.00 IC50=0.1nM // 1g37.pdf (110) +1g3m 1.70 2003 10.00 IC50=0.10nM // 1g3m.pdf (PCQ) +1gar 1.96 1995 10.00 Ki=100pM // 1gar.pdf (U89) +1igj 2.50 1993 10.00 Kd=0.1nM // 1igj.pdf (DGX) +1kv2 2.80 2002 10.00 Kd=0.1nM // 1kv2.pdf (B96) +1o5p NMR 2003 10.00 Kd=0.1nM // 1o5p.pdf (CHR) +1rjk 1.99 2004 10.00 Ki=0.1nM // 1rjk.pdf (VDZ) +1rwq 2.20 2004 10.00 IC50=0.1nM // 1rwq.pdf (5AP) +1sfi 1.65 1999 10.00 Ki=0.1nM // 1sfi.pdf (14-mer) +2ceo 2.80 2006 10.00 Kd=0.1nM // 2ceo.pdf (T44) +2ie4 2.60 2006 10.00 IC50=0.1nM // 2ie3.pdf (OKA) +2ll6 NMR 2012 10.00 Kd<0.1nM // 2ll6.pdf (17-mer) +2w16 2.71 2009 10.00 Kd=0.1nM // 2w16.pdf (8-mer) +2w3i 1.90 2009 10.00 IC50=0.1nM // 2w3i.pdf (L1C) +2xn7 1.43 2011 10.00 Kd<0.1nM // 2xn3.pdf (T44-F6Z) +2yex 1.30 2012 10.00 IC50=0.1nM // 2yer.pdf (YEX) +2zo3 1.70 2009 10.00 Ki=0.1nM // 2zc9.pdf (33U) +3c7p 1.70 2009 10.00 IC50=0.1nM // 3c7p.pdf (POF) +3e7a 1.63 2008 10.00 IC50=0.1nM // 3e7a.pdf (5-mer) +3h5b 1.29 2009 10.00 Ki=0.099nM // 3h5b.pdf (031) +3kry 1.90 2010 10.00 IC50=0.1nM // 3kry.pdf (3KR) +3u0d 2.51 2011 10.00 Kd=0.101nM // 3tf6.pdf (DBH) +3vru 2.00 2012 10.00 IC50=0.10nM // 3vrt.pdf (YS3) +4eki 2.85 2012 10.00 Kd=0.10nM // 4ek9.pdf (0QK) +4fe6 2.00 2012 10.00 Ki<0.10nM // 4fe6.pdf (0TQ) +4hgc 1.29 2013 10.00 Ki=0.1nM // 4hgc.pdf (14-mer) +4ivc 2.35 2013 10.00 Ki=0.1nM // 4iva.pdf (1J6) +4lhv 1.95 2013 10.00 Kd=0.1nM // 4lhv.pdf (GDP) +4msg 1.80 2013 10.00 IC50=0.1nM // 4msg.pdf (2C6) +4mt9 2.00 2013 10.00 IC50=0.1nM // 4msg.pdf (2D6) +4oas 1.70 2014 10.00 IC50=0.10nM // 4oas.pdf (2SW) +4ode 1.80 2014 10.00 IC50=0.1nM // 4occ.pdf (2U0) +4odf 2.20 2014 10.00 IC50=0.1nM // 4occ.pdf (2U1) +4ogn 1.38 2014 10.00 IC50=0.1nM // 4occ.pdf (2U5) +4ogt 1.54 2014 10.00 IC50=0.1nM // 4occ.pdf (2U6) +4phw 2.50 2014 10.00 IC50=0.1nM // 4phw.pdf (2W1) +4ppb 2.82 2014 10.00 Ki=0.1nM // 4pp9.pdf (2VV) +4twp 2.40 2015 10.00 Ki=100pM // 4twp.pdf (AXI) +5agu 2.17 2015 10.00 Kd=0.1nM // 5agu.pdf (11-mer) +5g0q 1.65 2017 10.00 IC50=0.1nM // 5g0q.pdf (IF6) +5hx8 2.20 2016 10.00 IC50=0.1nM // 5hx8.pdf (66P) +5kzi 2.10 2016 10.00 IC50=0.1nM // 5kzi.pdf (6YN) +5wo4 1.84 2017 10.00 IC50=0.1nM // 5wo4.pdf (B7V) +6e23 1.66 2019 10.00 Kd=0.1nM // 6dy7.pdf (HLJ) +6i9a 1.20 2019 10.00 Ki=0.1nM // 6i9a.pdf (H8E) +6o8i 1.42 2019 10.00 IC50=0.10nM // 6o8i.pdf (LTJ) +6q96 1.80 2019 10.00 IC50=0.10nM // 6q96.pdf (HRE) +6udi 1.94 2019 10.00 Ki=0.10nM // 6ud2.pdf (Q4S) +6udt 1.50 2019 10.00 Ki=0.1nM // 6ud2.pdf (Q4V) +3mxe 1.85 2010 10.01 Ki=0.097nM // 3mxd.pdf (K54) +4heu 2.00 2012 10.01 IC50=0.097nM // 4heu.pdf (15J) +6n4b 3.00 2019 10.01 Ki=0.098nM // 6n4b.pdf (KCA) +6oxx 1.96 2019 10.01 Ki=0.098nM // 6oxo.pdf (NF7) +5unp 2.92 2018 10.02 Kd=0.096nM // 5unp.pdf (8FY) +6oxu 1.86 2019 10.02 Ki=0.095nM // 6oxo.pdf (NE7) +1ind 2.20 1993 10.05 Kd=0.09nM // 1ind.pdf (EOT) +1n4k 2.20 2002 10.05 Kd=0.09nM // 1n4k.pdf (I3P) +1nm6 1.80 2003 10.05 Ki=0.09nM // 1nm6.pdf (L86) +4rfm 2.10 2015 10.05 Ki=90pM // 4rfm.pdf (3P6) +6k9u 2.35 2019 10.05 IC50=0.090nM // 6k9u.pdf (D4L) +3lzu 1.76 2010 10.06 Kd=0.087nM // 3lzs.pdf (017) +1sdu 1.25 2004 10.07 Ki=86pM // 1sdu.pdf (MK1) +3p0g 3.50 2011 10.08 Kd=84pM // 3p0g.pdf (P0G) +5ah2 2.13 2015 10.08 Kd=0.083nM // 5agu.pdf (11-mer) +3gws 2.20 2009 10.09 Kd=0.081nM // 3gws.pdf (T3) +1sr7 1.46 2004 10.10 Kd=0.08nM // 1sr7.pdf (MOF) +2o4j 1.74 2007 10.10 Ki=0.08nM // 2o4j.pdf (VD4) +2p16 2.30 2007 10.10 Ki=0.08nM // 2p16.pdf (GG2) +2w3k 2.05 2009 10.10 IC50=0.08nM // 2w3i.pdf (L1D) +3o57 2.00 2011 10.10 IC50=79.4pM // 3o56.pdf (ZG2) +4hra 3.15 2013 10.10 Ki=0.08nM // 4hra.pdf (EP6) +5a9u 1.60 2016 10.10 Ki=0.08nM // 5a9u.pdf (5P8) +5axq 1.77 2015 10.10 IC50=0.080nM // 5axp.pdf (4LP) +6ggn 2.00 2018 10.10 IC50=0.08nM // 6ggn.pdf (EYH) +1y6r 2.20 2005 10.11 Ki=77pM // 1y6r.pdf (MTM) +5zty 2.80 2019 10.12 Ki=0.075nM // 5zty.pdf (9JU) +6chp 1.94 2018 10.12 Kd=0.075nM // 6chl.pdf (F0Y) +6h7z 2.00 2018 10.12 IC50=0.075nM // 5of0.pdf (FVW) +1pf7 2.60 2004 10.14 Ki=72pM // 1pf7.pdf (IMH) +1a5g 2.06 1998 10.15 Ki=0.071nM // 1a5g.pdf (00L) +2bq6 3.00 2006 10.15 Ki=0.07nM // 2bq6.pdf (IIB) +2r5d 1.66 2007 10.15 Kd=0.07nM // 2r3c.pdf (17-mer) +2xk9 2.35 2011 10.15 IC50=0.07nM // 2xk9.pdf (XK9) +3tge 1.96 2011 10.15 IC50=0.07nM // 3tge.pdf (TGE) +5lpd 1.50 2017 10.15 Ki=0.07nM // 5jfd.pdf (71U) +5v82 1.89 2017 10.15 Ki=0.07nM // 5v82.pdf (96Y) +4f3k 1.85 2013 10.16 Ki=69.0pM // 4f1w.pdf (HCE) +3ps1 1.85 2011 10.17 Ki=67pM // 3ps1.pdf (ZH2) +3u8n 2.35 2011 10.17 Ki=0.067nM // 3u8j.pdf (09S) +4tmn 1.70 1989 10.17 Ki=0.068nM // 4tmn.pdf (0PK) +4ww8 1.42 2015 10.17 Kd=0.067nM // 4wr7.pdf (VD9) +5llh 1.90 2017 10.17 Kd=0.067nM // 5llc.pdf (V49) +6nzv 1.55 2019 10.17 Ki=0.067nM // 6nzt.pdf (L9J) +4ggz 1.75 2013 10.18 Kd=0.066nM // 4ggz.pdf (BTN) +5etj 2.30 2016 10.18 Ki=66pM // 5etj.pdf (IM5) +1ie9 1.40 2001 10.19 Kd=0.065nM // 1ie9.pdf (VDX) +2qi3 1.95 2008 10.20 Ki=0.063nM // 2qhy.pdf (MZ5) +4m8x 2.05 2014 10.20 Ki=0.063nM // 4m8x.pdf (KGQ) +6nzt 1.40 2019 10.20 Ki=0.063nM // 6nzt.pdf (L9P) +6sde 2.49 2019 10.20 Kd=63pM // 6sd9.pdf (V0L) +2qi7 1.85 2008 10.21 Ki=0.062nM // 2qhy.pdf (MZ9) +4ww6 1.06 2015 10.21 Kd=0.062nM // 4wr7.pdf (3TV) +5dyo 2.36 2016 10.21 Kd=61pM // 5dyo.pdf (FLU) +6ud2 1.70 2019 10.21 Ki=0.062nM // 6ud2.pdf (Q4D) +1mzc 2.00 2003 10.22 IC50=0.06nM // 1mzc.pdf (BNE) +1xzx 2.50 2004 10.22 Kd=0.06nM // 1xzx.pdf (_T3) +2bcd 2.10 2006 10.22 IC50=0.06nM // 2bcd.pdf (5-mer) +3d7h 1.55 2008 10.22 IC50=0.06nM // 3d7d.pdf (YC2) +3l08 2.70 2010 10.22 Ki=60pM // 3l08.pdf (ZIG) +5l2z 1.79 2016 10.22 Ki=0.06nM // 5l2y.pdf (70C) +5lle 1.90 2017 10.22 Kd=0.060nM // 5llc.pdf (V51) +3t3c 2.10 2012 10.23 Ki=59pM // 3t3c.pdf (017) +1qbu 1.80 1997 10.24 Ki=0.058nM // 1qbu.pdf (846) +5b25 1.90 2016 10.24 Ki=0.058nM // 5b25.pdf (4QJ) +6oy1 2.00 2019 10.24 Ki=0.057nM // 6oxo.pdf (NJ1) +1ibc 2.73 1998 10.25 Ki=56pM // 1ibc.pdf (4-mer) +1rr6 2.50 2005 10.25 Kd=56pM // 1rr6.pdf (IMH) +1rt9 2.30 2005 10.25 Ki=56pM // 1rt9.pdf (IMH) +4an1 1.90 2012 10.26 Ki=0.055nM // 4amy.pdf (2P8) +6dyu 1.60 2019 10.26 Kd=0.055nM // 6dyu.pdf (OS2) +2zx9 2.62 2009 10.27 Ki=54.2pM // 2zwz.pdf (ZX9) +6hlb 2.00 2019 10.27 Ki=0.0538nM // 6hlb.pdf (9-mer) +6d3x 1.80 2019 10.29 Ki=0.051nM // 6d3x.pdf (14-mer) +6udv 1.35 2019 10.29 Ki=0.051nM // 6ud2.pdf (Q51) +1bv7 2.00 1998 10.30 Ki=0.05nM // 1bv7.pdf (XV6) +1c70 2.50 2000 10.30 Ki=0.05nM // 1c70.pdf (L75) +1hvs 2.25 1995 10.30 Ki=50pM // 1hvs.pdf (A77) +2p15 1.94 2007 10.30 Kd=50pM // 2p15.pdf (EZT) +3tki 1.60 2012 10.30 IC50=0.05nM // 3tkh.pdf (S25) +4e3n 1.49 2012 10.30 Ki=0.05nM // 4e3i.pdf (0NE) +4lmn 2.80 2013 10.30 Ki=0.05nM // 4lmn.pdf (EUI) +4xhe 1.90 2015 10.30 Kd<0.05nM // 4xhe.pdf (40P) +5nea 1.30 2017 10.30 Ki=0.05nM // 5nea.pdf (8V8) +5u6c 2.10 2017 10.30 Ki<0.05nM // 5u6b.pdf (7YS) +6mt0 2.20 2019 10.30 IC50=0.05nM // 6mt0.pdf (JYG) +6oqb 1.60 2019 10.30 Ki=0.05nM // 6o6f.pdf (N0J) +6slg 1.33 2019 10.30 Kd=0.05nM // 6slg.pdf (LHZ) +1nq0 2.40 2003 10.32 IC50=0.048nM // 1nq0.pdf (4HY) +4djq 1.40 2012 10.32 Ki=0.048nM // 4djo.pdf (M86) +5h8g 2.00 2016 10.32 Kd=48.2pM // 5h8b.pdf (5Y4) +6oxr 2.04 2019 10.32 Ki=0.048nM // 6oxo.pdf (NJA) +1std 2.90 1995 10.33 Ki=47pM // 1std.pdf (BFS) +4std 2.15 1999 10.33 Ki=47pM // 4std.pdf (BFS) +1mnc 2.10 1995 10.34 IC50=0.046nM // 1mnc.pdf (PLH) +3i6o 1.17 2009 10.35 Ki=45pM // 3i6o.pdf (GR6) +4ngm 1.84 2014 10.35 Ki=0.0449nM // 4ngm.pdf (JB7) +4q1y 1.50 2015 10.35 Ki=45pM // 4q1w.pdf (017) +4lvt 2.05 2013 10.36 Ki=44pM // 4lvt.pdf (1XJ) +1c4u 2.10 2000 10.37 Ki=0.043nM // 1c4u.pdf (IH1) +4ynb 2.00 2015 10.37 Ki=0.043nM // 4wkn.pdf (4EH) +5l7k 2.10 2016 10.37 Kd=0.043nM // 5l7k.pdf (6-mer) +1kzk 1.09 2002 10.39 Ki=41pM // 1kzk.pdf (JE2) +1xm4 2.31 2004 10.39 IC50=0.041nM // 1xm4.pdf (PIL) +2ftd 2.55 2007 10.39 Ki=0.041nM // 2ftd.pdf (ILI) +1lhc 1.95 1996 10.40 Ki=0.04nM // 1lhc.pdf (DP7) +2jld 2.35 2008 10.40 IC50<0.04nM // 2jld.pdf (AG1) +4y8z 2.20 2015 10.40 Ki=0.04nM // 4y8z.pdf (4CE) +5d3c 1.31 2016 10.40 Kd=40pM // 5cxa.pdf (56O) +5qin 1.57 2018 10.40 IC50=0.04nM // 5qik.pdf (J2V) +6oqc 1.80 2019 10.40 Ki=0.04nM // 6o6f.pdf (N0S) +4oar 2.41 2014 10.42 IC50=38pM // 4oar.pdf (2S0) +4wt2 1.42 2014 10.42 Kd=38pM // 4wt2.pdf (3UD) +5ohj 1.60 2017 10.42 IC50=0.0378nM // 5ohj.pdf (9VE) +6alz 2.21 2017 10.42 IC50=38pM // 6alz.pdf (BKM) +1eb1 1.80 2002 10.43 Ki=37pM // 1eb1.pdf (10-mer) +2qi4 1.80 2008 10.44 Ki=0.036nM // 2qhy.pdf (MZ6) +4ffs 1.90 2012 10.44 Kd=36pM // 4ffs.pdf (BIG) +6dyw 1.45 2019 10.44 Kd=0.036nM // 6dyu.pdf (OS5) +2o4k 1.60 2006 10.46 Kd=35pM // 2o4k.pdf (DR7) +5dia 1.96 2015 10.46 Ki=0.035nM // 5dgz.pdf (5E6) +6eqx 1.99 2018 10.47 Ki=33.7pM // 6eqv.pdf (6-mer) +1msm 2.00 2003 10.48 Kd=33pM // 1msm.pdf (JE2) +5ehq 2.50 2016 10.48 Ki=33pM // 5ehn.pdf (5O2) +1ntk 2.60 2003 10.49 Kd=32pM // 1ntk.pdf (AY1) +2zx7 2.48 2009 10.49 Ki=32.2pM // 2zwz.pdf (ZX7) +5std 1.95 1999 10.49 Ki=32pM // 5std.pdf (UNN) +2o4s 1.54 2006 10.51 Kd=31pM // 2o4k.pdf (AB1) +6dj1 1.26 2018 10.51 Ki=0.031nM // 6dif.pdf (AB1) +1b8n 2.00 1999 10.52 Ki=30pM // 1b8n.pdf (IMG) +1if7 1.98 2001 10.52 Kd=30pM // 1if7.pdf (SBR) +1n46 2.20 2003 10.52 Ki=0.03nM // 1n46.pdf (PFA) +1xn2 1.90 2005 10.52 Ki=0.03nM // 1xn2.pdf (11-mer) +2f81 1.25 2006 10.52 Ki=0.03nM // 2f81.pdf (017) +2fzz 2.20 2006 10.52 Ki=0.03nM // 2fzz.pdf (5QC) +2ycf 1.77 2011 10.52 IC50=0.03nM // 2xk9.pdf (YCF) +3d4q 2.80 2008 10.52 IC50=0.03nM // 3d4q.pdf (SM5) +4yo8 2.10 2015 10.52 Ki=0.030nM // 4wkn.pdf (4EZ) +6ne5 1.85 2019 10.52 Ki=0.03nM // 6ne5.pdf (KJP) +6no9 1.71 2019 10.52 Ki=0.03nM // 6no9.pdf (KUV) +5myo 1.59 2017 10.53 Kd=29.3pM // 5my4.pdf (10-mer) +3vrv 1.90 2012 10.54 IC50=0.029nM // 3vrt.pdf (YSD) +1g2o 1.75 2001 10.55 Ki=28pM // 1g2o.pdf (IMH) +1n43 1.89 2003 10.55 Kd~28pM // 1n43.pdf (BTN) +4djp 1.40 2012 10.55 Ki=0.028nM // 4djo.pdf (M73) +6b4n 1.30 2017 10.55 Ki=27.9pM // 6b4n.pdf (G53) +6dyy 1.61 2019 10.55 Kd=0.028nM // 6dyu.pdf (OS6) +6oxw 1.98 2019 10.55 Ki=0.028nM // 6oxo.pdf (NFJ) +1oxg 2.20 2004 10.57 Ki=0.027nM // 1oxg.pdf (14-mer) +1qbr 1.80 1997 10.57 Ki=0.027nM // 1qbr.pdf (XV6) +2qi6 1.85 2008 10.57 Ki=0.027nM // 2qhy.pdf (MZ8) +4xtx 2.30 2015 10.57 Kd=0.027nM // 4xtv.pdf (590) +6dh1 1.97 2018 10.58 Ki=26.1pM // 6dgx.pdf (K13) +3djk 1.00 2008 10.59 Ki=26pM // 3djk.pdf (G55) +3ekt 1.97 2009 10.59 Kd=26pM // 3ekp.pdf (017) +3lzv 2.15 2010 10.59 Kd=0.026nM // 3lzs.pdf (017) +5dro 2.01 2016 10.59 Ki=26pM // 5dro.pdf (ZH2) +6dh0 1.90 2018 10.59 Ki=25.6pM // 6dgx.pdf (017) +6dyv 1.62 2019 10.59 Kd=0.026nM // 6dyu.pdf (OS3) +2j4a 2.20 2007 10.60 IC50=0.025nM // 2j4a.pdf (OEF) +2zx6 2.42 2009 10.60 Ki=25.1pM // 2zwz.pdf (ZX6) +4uxl 2.40 2015 10.60 Ki<0.025nM // 4uxl.pdf (5P8) +5uov 1.33 2017 10.60 Ki=0.025nM // 5uov.pdf (8FP) +1qbt 2.10 1997 10.62 Ki=0.024nM // 1qbt.pdf (146) +2xei 1.69 2010 10.62 Ki=0.024nM // 2xef.pdf (ARK) +4lch 1.60 2013 10.62 Ki=24pM // 4lcf.pdf (1WN) +1b8o 1.50 1999 10.64 Ki=23pM // 1b8o.pdf (IMH) +6eqw 1.99 2018 10.65 Ki=22.4pM // 6eqv.pdf (5-mer) +1dif 1.70 1996 10.66 Ki=22pM // 1dif.pdf (A85) +5fkj 3.13 2016 10.66 Ki=22pM // 5fkj.pdf (G0W) +1xon 1.72 2004 10.68 IC50=0.021nM // 1xon.pdf (PIL) +3cs7 2.20 2008 10.68 Ki=21pM // 3cs7.pdf (LG0) +2pk5 1.90 2007 10.70 Kd=20pM // 2pk5.pdf (075) +2wva 2.20 2010 10.70 Kd=20pM // 2wva.pdf (TPU) +2xeg 1.59 2010 10.70 Ki=0.020nM // 2xef.pdf (CI9) +3myg 2.40 2010 10.70 Kd=0.02nM // 3myg.pdf (EML) +3o9a 1.90 2011 10.70 Ki=20pM // 3o99.pdf (K14) +4agc 2.00 2012 10.70 Ki=0.020nM // 4ag8.pdf (AXI) +4an0 2.20 2012 10.70 Ki=0.02nM // 4amy.pdf (2P6) +5nee 1.70 2017 10.70 Ki=0.02nM // 5nea.pdf (8V5) +5wb6 2.35 2017 10.70 Ki=0.02nM // 5wb6.pdf (9ZM) +6oxv 1.99 2019 10.70 Ki=0.020nM // 6oxo.pdf (NF4) +5alb 2.16 2015 10.71 Kd=19.6pM // 5alb.pdf (TIQ) +2o4p 1.80 2006 10.72 Kd=19pM // 2o4k.pdf (TPV) +2wzy 2.51 2010 10.72 Kd=19pM // 2wzy.pdf (SQX) +3o9d 1.85 2011 10.72 Ki=19pM // 3o99.pdf (K19) +5tys 2.01 2017 10.72 IC50=0.019nM // 5tyr.pdf (7OA) +6dif 1.20 2018 10.72 Ki=0.019nM // 6dif.pdf (TPV) +7std 1.80 1999 10.72 Ki=19pM // 7std.pdf (CRP) +4yho 1.82 2016 10.74 Kd=18pM // 4yhi.pdf (4CC) +6o0k 1.62 2019 10.74 Ki=0.018nM // 6o0k.pdf (LBM) +4gid 2.00 2012 10.77 Ki=0.017nM // 4gid.pdf (0GH) +4omc 2.30 2014 10.78 Ki=16.7pM // 4omc.pdf (5-mer) +1c4v 2.10 2000 10.80 Ki=0.016nM // 1c4v.pdf (IH2) +2ajd 2.56 2006 10.80 Ki=16pM // 2ajd.pdf (BPR) +3gi4 1.85 2010 10.80 Ki=16pM // 3gi4.pdf (K60) +4hla 1.95 2013 10.80 Ki=16pM // 4hla.pdf (017) +5c1m 2.10 2015 10.80 Ki=16pM // 5c1m.pdf (4VO) +6h5w 1.37 2018 10.80 Ki=0.016nM // 6h5w.pdf (FT8) +6u7o 1.33 2019 10.81 Ki=15.5pM // 6u7o.pdf (Q1D) +1ebg 2.10 1995 10.82 Ki=15pM // 1ebg.pdf (PAH) +1els 2.40 1994 10.82 Ki=15pM // 1els.pdf (PAH) +1hxw 1.80 1998 10.82 Ki=15pM // 1hxw.pdf (RIT) +3o99 1.95 2011 10.82 Ki=15pM // 3o99.pdf (K13) +4amy 2.00 2012 10.82 Ki=0.015nM // 4amy.pdf (2P2) +5wlo 1.27 2017 10.82 Ki=0.015nM // 5wlo.pdf (GR7) +6h5x 1.80 2018 10.82 Ki=0.015nM // 6h5w.pdf (FT8) +2qi5 1.85 2008 10.85 Ki=0.014nM // 2qhy.pdf (MZ7) +3ggv 3.09 2009 10.85 Ki=0.014nM // 3gga.pdf (GGV) +3i7e 1.70 2009 10.85 Ki=14pM // 3i6o.pdf (DJR) +5ult 1.53 2017 10.85 Ki=0.014nM // 5ult.pdf (8FM) +2pk6 1.45 2007 10.89 Kd=13pM // 2pk5.pdf (O33) +6dh2 1.98 2018 10.89 Ki=12.8pM // 6dgx.pdf (A60) +4i8w 1.96 2013 10.90 Ki=12.7pM // 4hla.pdf (G07) +1hvi 1.80 1994 10.92 Ki=12pM // 1hvi.pdf (A77) +3utu 1.55 2012 10.92 Ki=0.012nM // 3utu.pdf (1TS) +5drq 1.63 2016 10.92 Ki=12pM // 5dro.pdf (5EM) +6cdl 1.25 2018 10.92 Ki=0.012nM // 6cdj.pdf (GR5) +1hvk 1.80 1994 10.96 Ki=11pM // 1hvk.pdf (A79) +1m7y 1.60 2002 10.96 Kd=0.011nM // 1m7y.pdf (PPG) +1n9m 1.60 2003 10.96 Kd~11pM // 1n9m.pdf (BTN) +2jb6 2.85 2008 10.96 Kd=11pM // 2jb5.pdf (T5C) +3lzs 1.95 2010 10.96 Kd=0.0109nM // 3lzs.pdf (017) +5nn0 2.10 2018 10.96 Kd=11pM // 5nn0.pdf (92H) +1dis NMR 1995 11.00 Ki<0.01nM // 1dis.pdf (BDM) +1swp 2.00 1999 11.00 Kd~10pM // 1swp.pdf (BTN) +4ase 1.83 2012 11.00 Ki=0.01nM // 4ag8.pdf (AV9) +4kb9 1.29 2013 11.00 Ki=0.01nM // 4kb9.pdf (G79) +4man 2.07 2014 11.00 Ki<0.01nM // 4man.pdf (1Y1) +4qvx 2.10 2015 11.00 Ki<0.01nM // 4qvx.pdf (3CQ) +5bs4 1.29 2015 11.00 Kd=0.0099nM // 5bry.pdf (4UX) +5bve 2.00 2015 11.00 IC50=0.010nM // 5bvd.pdf (4VG) +5ew9 2.18 2016 11.00 Ki<0.01nM // 5ew9.pdf (5VC) +6oxp 1.97 2019 11.00 Ki=0.010nM // 6oxo.pdf (K2A) +5j5x 2.60 2016 11.02 Kd=0.0095nM // 5izf.pdf (7-mer) +1dqx 2.40 2000 11.05 Ki=9pM // 1dqx.pdf (BMP) +1q84 2.45 2004 11.05 Ki=8900fM // 1q84.pdf (TZ4) +4i8z 1.75 2013 11.05 Ki=8.9pM // 4hla.pdf (G08) +5dgw 1.62 2015 11.05 Ki=0.009nM // 5dgu.pdf (5B5) +1eix 2.50 2000 11.06 Ki=8.8pM // 1eix.pdf (BMQ) +1jjk 3.00 2001 11.06 Ki=8.8pM // 1jjk.pdf (BMP) +1lor 1.60 2002 11.06 Ki=8.8pM // 1lor.pdf (BMP) +1x1z 1.45 2005 11.06 Ki=8.8pM // 1x1z.pdf (BMP) +3k8o 2.40 2010 11.07 Kd=8.6pM // 3k8o.pdf (229) +4x3r 1.86 2015 11.07 Ki=8.6pM // 4x3r.pdf (686) +5c2h 2.09 2015 11.09 Ki=8.2pM // 5c1w.pdf (4XU) +1d4y 1.97 1999 11.10 Ki=0.008nM // 1d4y.pdf (TPV) +3gwt 1.75 2010 11.10 IC50=7.94pM // 3gwt.pdf (066) +3std 1.65 1999 11.11 Ki=7.7pM // 3std.pdf (MQ0) +5llg 1.12 2017 11.13 Kd=0.0074nM // 5llc.pdf (VD9) +1mq6 2.10 2003 11.15 Ki=7pM // 1mq6.pdf (XLD) +3m9f 1.80 2010 11.15 IC50=0.007nM // 3m9f.pdf (595) +4q1x 1.90 2015 11.15 Ki=7pM // 4q1w.pdf (017) +2i4v 1.50 2007 11.20 Ki=6.3pM // 2i4d.pdf (DJR) +5h8e 2.15 2016 11.20 Kd=6.33pM // 5h8b.pdf (5Y3) +1sme 2.70 1997 11.22 Ki=6pM // 1sme.pdf (6-mer) +3gi5 1.80 2010 11.22 Ki=6pM // 3gi4.pdf (K62) +3gi6 1.84 2010 11.22 Ki=6pM // 3gi4.pdf (D78) +5dwr 2.00 2015 11.22 Ki=6pM // 5dwr.pdf (5H7) +5qim 1.75 2018 11.22 IC50=0.006nM // 5qik.pdf (J2Y) +3ok9 1.27 2010 11.23 Ki=5.9pM // 3ok9.pdf (G52) +4u8w 1.30 2014 11.24 Ki=5.8pM // 4u8w.pdf (G10) +1hpx 2.00 1996 11.26 Ki=5.5pM // 1hpx.pdf (KNI) +4ryd 2.15 2015 11.26 Ki=5.5pM // 4ryd.pdf (5-mer) +3k8q 2.50 2010 11.28 Kd=5.2pM // 3k8q.pdf (22A) +6mqe 2.46 2019 11.29 Kd=0.0051nM // 6mqc.pdf (8-mer) +1mau 2.15 2003 11.30 Kd=5pM // 1mau.pdf (ATP) +1pro 1.80 1996 11.30 Ki=5pM // 1pro.pdf (A88) +2q5k 1.95 2007 11.30 Ki=5pM // 2q54.pdf (AB1) +2xpk 2.40 2011 11.30 Ki=0.005nM // 2xpk.pdf (Z0M) +3o9e 1.50 2011 11.30 Ki=5pM // 3o99.pdf (A60) +3st5 1.45 2011 11.30 Ki=5pM // 3st5.pdf (G89) +4f2w 2.00 2013 11.30 Ki=5.0pM // 4f1w.pdf (TDI) +6dgx 2.00 2018 11.30 Ki<5pM // 6dgx.pdf (017) +6dgy 1.95 2018 11.30 Ki<5pM // 6dgx.pdf (K13) +6dgz 1.99 2018 11.30 Ki<5pM // 6dgx.pdf (A60) +6dh3 1.91 2018 11.30 Ki<5pM // 6dgx.pdf (017) +6dh4 1.94 2018 11.30 Ki<5pM // 6dgx.pdf (K13) +6dh5 2.01 2018 11.30 Ki<5pM // 6dgx.pdf (A60) +6oos 1.90 2019 11.30 Ki<0.005nM // 6oos.pdf (017) +6oot 1.82 2019 11.30 Ki<0.005nM // 6oos.pdf (017) +6oou 2.13 2019 11.30 Ki<0.005nM // 6oos.pdf (017) +6oxq 1.89 2019 11.30 Ki=0.005nM // 6oxo.pdf (F53) +5h8b 2.55 2016 11.31 Kd=4.91pM // 5h8b.pdf (5Y2) +1nl6 2.80 2003 11.32 Ki=4.8pM // 1nl6.pdf (750) +4gbd 1.98 2013 11.32 Ki=0.0048nM // 4gbd.pdf (MCF) +2x00 2.40 2010 11.33 Kd=4.7pM // 2wzy.pdf (GYN) +2j62 2.26 2007 11.34 Ki=4.6pM // 2j62.pdf (GSZ) +2hb3 1.35 2006 11.35 Ki=4.5pM // 2hb3.pdf (GRL) +5dgu 1.22 2015 11.35 Ki=0.0045nM // 5dgu.pdf (5B7) +1hvj 2.00 1994 11.40 Ki=4pM // 1hvj.pdf (A78) +2i0a 1.80 2006 11.40 Ki=4pM // 2i0a.pdf (MUI) +3wv1 1.98 2015 11.41 IC50=0.0039nM // 3wv1.pdf (WHH) +1lyb 2.50 1994 11.42 Ki=3.8pM // 1lyb.pdf (6-mer) +4ocx 2.39 2014 11.44 Kd~3.6pM // 4ocx.pdf (MT1) +5drr 1.59 2016 11.46 Ki=3.5pM // 5dro.pdf (5EN) +4djo 1.78 2012 11.52 Ki=3pM // 4djo.pdf (MK5) +4djr 1.55 2012 11.52 Ki=0.003nM // 4djo.pdf (0KJ) +4k1b 2.08 2013 11.52 Ki=0.003nM // 4k0y.pdf (1OC) +5hln 3.10 2016 11.52 IC50=0.003nM // 5hln.pdf (65C) +5izj 1.85 2016 11.52 Kd=0.003nM // 5izf.pdf (4-mer) +5qil 1.98 2018 11.52 IC50=0.003nM // 5qik.pdf (J2V) +6cpa 2.00 1991 11.52 Ki=3pM // 6cpa.pdf (ZAF) +3qaa 1.40 2011 11.54 Ki=2.9pM // 3qaa.pdf (G04) +2i4u 1.50 2007 11.57 Ki=2.7pM // 2i4d.pdf (DJR) +4ll3 1.95 2014 11.57 Kd=2.7pM // 3ttp.pdf (017) +4wkb 1.37 2015 11.57 Ki=2.7pM // 4wkb.pdf (TDI) +1akv 2.00 1998 11.59 Kd=0.0026nM // 1akv.pdf (FMN sq) +2i4w 1.55 2007 11.59 Ki=2.6pM // 2i4d.pdf (KGQ) +5ehn 2.60 2016 11.64 Ki=2.3pM // 5ehn.pdf (5NZ) +2i4d 1.50 2007 11.68 Ki=2.1pM // 2i4d.pdf (QFI) +4jn2 1.71 2013 11.68 Kd=2.1pM // 4jn1.pdf (4CC) +6u7p 1.13 2019 11.68 Ki=2.1pM // 6u7o.pdf (B4R) +1y6q 2.20 2005 11.70 Ki=2pM // 1y6q.pdf (TDI) +2fv5 2.10 2006 11.70 Kd<2pM // 2fv5.pdf (541) +4q1w 1.85 2015 11.70 Ki=2pM // 4q1w.pdf (017) +4wr7 1.50 2015 11.70 Kd=0.002nM // 4wr7.pdf (3TV) +5mw4 2.19 2017 11.70 Ki=0.002nM // 5mvs.pdf (5JU) +6cdj 1.13 2018 11.70 Ki=0.002nM // 6cdj.pdf (GR8) +2i4x 1.55 2007 11.72 Ki=1.9pM // 2i4d.pdf (KGQ) +4dfg 1.23 2012 11.74 Ki=1.8pM // 4dfg.pdf (0JV) +1duv 1.70 2000 11.80 Kd=1.6pM // 1duv.pdf (PSQ) +3o9i 1.45 2011 11.82 Ki=1.5pM // 3o99.pdf (A61) +4f3c 1.93 2013 11.82 Ki=1.5pM // 4f1w.pdf (BIG) +5bry 1.34 2015 11.82 Ki=0.0015nM // 5bry.pdf (4UY) +1sl3 1.81 2004 11.85 Ki=1.4pM // 1sl3.pdf (170) +1mui 2.80 2002 11.89 Ki=1.3pM // 1mui.pdf (AB1) +1ctu 2.30 1995 11.92 Ki=1.2pM // 1ctu.pdf (ZEB) +6e9a 1.22 2018 11.92 Ki=0.0012nM // 6e7j.pdf (J0S) +1agm 2.30 1994 12.00 Ki=1pM // 1agm.pdf (ACR) +1gah 2.00 1996 12.00 Ki=1pM // 1gah.pdf (ACR) +1lf9 2.20 2003 12.00 Ki=1pM // 1lf9.pdf (ACR) +1swk 2.00 1999 12.00 Kd~1pM // 1swk.pdf (BTN) +1swn 2.20 1999 12.00 Kd~1pM // 1swn.pdf (BTN) +4n70 2.10 2013 12.00 Ki=1pM // 4n70.pdf (2HX) +6b5m 1.79 2018 12.00 Kd<0.001nM // 6b5l.pdf (15-mer) +3o9c 1.85 2011 12.05 Ki=0.9pM // 3o99.pdf (K20) +2i0d 1.95 2006 12.10 Ki=0.8pM // 2i0d.pdf (MUT) +3o9h 1.70 2011 12.10 Ki=0.8pM // 3o99.pdf (K2E) +1ndj 1.81 2003 12.16 Kd~0.69pM // 1ndj.pdf (BTN) +3o9b 1.50 2011 12.30 Ki=0.5pM // 3o99.pdf (K2A) +3o9g 1.65 2011 12.30 Ki=0.5pM // 3o99.pdf (F53) +6c8x 1.61 2018 12.30 Ki=0.5pM // 6c8x.pdf (BVR) +2zx5 2.65 2009 12.33 Kd=0.469pM // 2zwz.pdf (ZX5) +1q83 2.65 2004 12.39 Ki=410fM // 1q83.pdf (TZ5) +2xup 2.70 2010 12.39 Kd=0.41pM // 2xup.pdf (TZ5) +4wkc 1.64 2015 12.68 Ki=0.21pM // 4wkb.pdf (BIG) +3o9f 1.70 2011 12.70 Ki=0.2pM // 3o99.pdf (K2D) +1rbo 2.30 1997 12.72 Kd=0.19pM // 1rbo.pdf (CAP) +1a4m 1.95 1998 13.00 Ki~0.1pM // 1a4m.pdf (PRH) +2ada 2.40 1995 13.00 Ki=0.1pM // 2ada.pdf (HPR) +2c1q 2.10 2007 13.00 Kd=0.1pM // 2c1q.pdf (BTN) +2f01 0.85 2005 13.00 Kd=0.1pM // 2f01.pdf (BTN) +2gh7 1.00 2006 13.00 Kd=0.1pM // 2gh7.pdf (BTN) +2uyw 1.70 2008 13.00 Kd=0.1pM // 2uyw.pdf (BTN) +1stp 2.60 1992 13.40 Kd=40fM // 1stp.pdf (BTN) +1eol 2.10 2000 13.42 Ki=38fM // 1eol.pdf (15-mer) +1eoj 2.10 2000 13.77 Ki=17fM // 1eoj.pdf (14-mer) +1amn 2.80 1996 13.82 Ki=15fM // 1amn.pdf (NAF) +7cpa 2.00 1994 13.96 Ki=11fM // 7cpa.pdf (FVF) +2xuf 2.55 2010 14.39 Kd=4.1fM // 2xud.pdf (TZ4) +1avd 2.70 1994 15.00 Kd=1fM // 1avd.pdf (BTN) +2xui 2.60 2010 15.00 Kd=1.0fM // 2xud.pdf (TZ5) +2avi 3.00 1993 15.22 Kd=0.6fM // 2avi.pdf (BTN) diff --git a/UltraFlow/data/INDEX_refined_data.2020 b/UltraFlow/data/INDEX_refined_data.2020 new file mode 100644 index 0000000000000000000000000000000000000000..0c0c7bb4f62f9bb7cb79ddfa62b179f070c73006 --- /dev/null +++ b/UltraFlow/data/INDEX_refined_data.2020 @@ -0,0 +1,5322 @@ +# ============================================================================== +# List of the protein-ligand complexes in the PDBbind refined set v.2020 +# 5316 protein-ligand complexes in total, which are ranked by binding data +# Latest update: July 2021 +# PDB code, resolution, release year, -logKd/Ki, Kd/Ki, reference, ligand name +# ============================================================================== +2r58 2.00 2007 2.00 Kd=10mM // 2r58.pdf (MLY) +3c2f 2.35 2008 2.00 Kd=10.1mM // 3c2f.pdf (PRP) +3g2y 1.31 2009 2.00 Ki=10mM // 3g2y.pdf (GF4) +3pce 2.06 1998 2.00 Ki=10mM // 3pce.pdf (3HP) +4qsu 1.90 2014 2.00 Kd=10mM // 4qsu.pdf (TDR) +4qsv 1.90 2014 2.00 Kd=10mM // 4qsv.pdf (THM) +4u54 2.41 2015 2.06 Kd=8.7mM // 4u54.pdf (3C5) +3ao4 1.95 2011 2.07 Kd=8.5mM // 3ao1.pdf (833) +4cs9 2.01 2014 2.10 Kd=8mM // 4cs8.pdf (AMP) +2w8w 2.14 2009 2.12 Kd=7.5mM // 2w8j.pdf (PLS) +3gv9 1.80 2009 2.12 Ki=7.5mM // 3gqz.pdf (GV9) +6r9u 1.26 2019 2.12 Kd=7.5mM // 6r8l.pdf (JVQ) +6abx 1.70 2019 2.14 Ki=7.19mM // 6abx.pdf (FLC) +4q90 1.54 2015 2.15 Ki=7.0mM // 4q7p.pdf (4H2) +5cs3 2.50 2015 2.15 Kd=7.0mM // 5cs3.pdf (EP1) +4tim 2.40 1992 2.16 Ki=6.9mM // 4tim.pdf (2PG) +5fe6 1.77 2016 2.16 Kd=6910uM // 5fdz.pdf (5WZ) +6ghj 2.26 2018 2.16 Kd=6.89mM // 6ghj.pdf (3-mer) +3gqz 1.80 2009 2.17 Ki=6.7mM // 3gqz.pdf (GF7) +4y3j 1.31 2016 2.17 Kd=6.8mM // 4y38.pdf (HIC) +5oxk 2.38 2018 2.17 Kd=6.82mM // 5oxk.pdf (2-mer) +5z5f 2.10 2018 2.17 Ki=6.8mM // 5z5f.pdf (FUB) +4ahr 1.90 2012 2.19 Kd=6.5mM // 3vq4.pdf (I2E) +4ahs 1.75 2012 2.19 Kd=6.4mM // 3vq4.pdf (AKH) +4mre 1.58 2014 2.19 Kd=6.4mM // 4mrd.pdf (2C9) +1x8d 1.80 2005 2.21 Kd=6.16mM // 1x8d.pdf (RNS) +4g0z 1.75 2012 2.21 Kd=6.13mM // 4g0p.pdf (5GP) +1m0n 2.20 2002 2.22 Ki=6.0mM // 1m0n.pdf (HCP) +2aac 1.60 1997 2.22 Kd=6mM // 2aac.pdf (FCB) +4aci 1.65 2012 2.22 Kd=6mM // 4aci.pdf (CIT) +4ury 2.47 2015 2.22 Kd=6.0mM // 4uru.pdf (RV1) +1ajp 2.31 1997 2.23 Ki=5.85mM // 1ajp.pdf (OMD) +3ao5 1.80 2011 2.23 Kd=5.9mM // 3ao1.pdf (BBY) +3i3b 2.20 2010 2.23 Ki=5.9mM // 3i3b.pdf (149) +5m9w 1.21 2017 2.24 Kd=5.7mM // 5lvd.pdf (7GR) +1ew8 2.20 2002 2.26 Ki=5.5mM // 1ew8.pdf (PAE) +4np2 1.75 2014 2.26 Kd=5.5mM // 4mrd.pdf (2L1) +1uto 1.15 2004 2.27 Kd=5.32mM // 1uto.pdf (PEA) +4ahu 1.90 2012 2.27 Kd=5.4mM // 3vq4.pdf (ICO) +1ps3 1.80 2003 2.28 Ki=5.2mM // 1ps3.pdf (KIF) +3ip8 1.50 2009 2.28 Ki=5.2mM // 3ip8.pdf (B85) +4ddk 1.75 2013 2.29 Kd=5.1mM // 4ddh.pdf (0HN) +3dyo 1.80 2008 2.30 Ki=5.0mM // 3dyo.pdf (IPT) +3kgq 1.70 2010 2.30 Ki=5mM // 3kgq.pdf (CIT) +3mhw 1.45 2010 2.30 Ki=5.03mM // 3mhw.pdf (ABV) +3pcg 1.96 1998 2.30 Ki=5mM // 3pcg.pdf (4HP) +3rv4 1.98 2011 2.30 Ki=5mM // 3rup.pdf (ADP) +4g0y 1.65 2012 2.30 Kd=4.99mM // 4g0p.pdf (AMP) +4jsz 1.90 2013 2.30 Ki=5000uM // 4js6.pdf (FB2) +1m0o 2.40 2002 2.31 Ki=4.9mM // 1m0o.pdf (MPM) +4y0a 1.91 2015 2.31 Ki=4950uM // 4y0a.pdf (SKM) +5mz8 2.20 2017 2.31 Kd=4.9mM // 5mz8.pdf (SIN) +5aol 1.50 2015 2.32 Kd=4800uM // 5ab9.pdf (UFV) +4iie 2.00 2013 2.34 Ki=4.6mM // 4iic.pdf (CGB) +3gtc 1.90 2009 2.35 Ki=4.5mM // 3gqz.pdf (GTC) +4y3y 1.35 2016 2.35 Kd=4.5mM // 4y38.pdf (DCL) +3g2z 1.50 2009 2.36 Ki=4.4mM // 3g2y.pdf (GZ2) +5fsc 1.95 2017 2.36 Kd=4.4mM // 5fsb.pdf (G8Z) +3t0d 1.93 2012 2.37 Ki=4.3mM // 3t08.pdf (149) +6rnt 1.80 1993 2.37 Kd=4.3mM // 6rnt.pdf (2AM) +3f6e 1.34 2008 2.38 Kd=4.14mM // 3f6b.pdf (8PA) +6md8 1.40 2019 2.38 Ki=4200uM // 6efj.pdf (J84) +1f73 1.95 2000 2.39 Ki=4.1mM // 1f73.pdf (HMN) +1nwl 2.40 2003 2.39 Ki=4.1mM // 1nwl.pdf (964) +4u5s 2.12 2015 2.41 Kd=3.9mM // 4u54.pdf (3D0) +4u5o 2.00 2015 2.42 Kd=3.8mM // 4u54.pdf (3D5) +6mli 1.88 2019 2.43 Kd=3.7mM // 6mku.pdf (ARG) +1oba 2.45 2003 2.44 Kd=3.6mM // 1oba.pdf (CHT) +3mjl 1.90 2010 2.44 Ki=3.6mM // 3mjl.pdf (2AI) +4ddm 1.83 2013 2.46 Kd=3.5mM // 4ddh.pdf (0HO) +4x8u 2.10 2015 2.46 Ki=3.5mM // 4x8s.pdf (3ZB) +1utl 1.70 2004 2.47 Kd=3.41mM // 1utl.pdf (PRA) +4y4j 1.03 2016 2.47 Kd=3.4mM // 4y38.pdf (LNR) +6fhq 1.95 2018 2.47 Kd=3.4mM // 6fap.pdf (DE5) +1gyx 1.35 2002 2.48 Ki=3.3mM // 1gyx.pdf (BEZ) +4u5n 2.31 2015 2.48 Kd=3.3mM // 4u54.pdf (3D4) +5mn1 0.79 2017 2.48 Kd=3.3mM // 5mn1.pdf (2AP) +4efk 1.70 2013 2.49 Kd=3.2mM // 4ddh.pdf (0OC) +4kz7 1.43 2014 2.49 Ki=3.2mM // 4kz3.pdf (1U5) +1ai4 2.35 1997 2.50 Ki=3.13mM // 1ai4.pdf (DHY) +3g30 1.80 2009 2.51 Ki=3.1mM // 3g2y.pdf (G30) +3gr2 1.80 2009 2.52 Ki=3mM // 3gqz.pdf (GF4) +3mfv 1.90 2010 2.52 Ki=3000uM // 3mfv.pdf (Z70) +3vdb 2.05 2012 2.52 Ki=3.03mM // 3vd4.pdf (149) +4g0q 1.80 2012 2.52 Kd=3.00mM // 4g0p.pdf (C5P) +4urz 2.24 2015 2.52 Kd=3.0mM // 4uru.pdf (VJP) +4hj2 2.10 2013 2.53 Kd=2.95mM // 4hj2.pdf (LZ6) +3b3s 1.18 2007 2.55 Ki=2800uM // 3b3s.pdf (LEU) +3ovn 1.95 2011 2.55 Kd=2.8mM // 3ao1.pdf (MPV) +1gwv 2.50 2003 2.57 Kd=2.68mM // 1gwv.pdf (LAT) +3kgp 2.35 2009 2.57 Ki=2.68mM // 3kgp.pdf (4AZ) +3gvb 1.80 2009 2.59 Ki=2.6mM // 3gqz.pdf (3GV) +4o3c 1.50 2014 2.59 Ki=2.57mM // 4o3a.pdf (ASP) +2r5a 2.30 2007 2.60 Kd=2.5mM // 2r58.pdf (MLZ) +4up5 1.65 2014 2.60 Kd=2.5mM // 4up0.pdf (94W) +5g46 1.76 2016 2.60 Kd=2.5mM // 5g42.pdf (6VD) +3f37 1.54 2009 2.62 Kd=2.4mM // 3f33.pdf (2MY) +5lvd 1.25 2017 2.62 Kd=2.4mM // 5lvd.pdf (79F) +1ajn 2.36 1997 2.63 Ki=2.32mM // 1ajn.pdf (AAN) +4i8x 2.23 2013 2.64 Kd=2.3mM // 4i8x.pdf (6P3) +4q7w 1.45 2015 2.64 Ki=2300uM // 4q7p.pdf (6MH) +4q8y 1.45 2015 2.64 Ki=2300uM // 4q7p.pdf (HQT) +4ufl 2.40 2015 2.64 Ki=2.3mM // 4ufh.pdf (DZX) +6fhu 2.00 2018 2.64 Kd=2.3mM // 6fap.pdf (3-mer) +5ey0 1.60 2016 2.65 Kd=2.26mM // 5ey0.pdf (GTP) +3a1e 1.95 2009 2.66 Kd=2.2mM // 3a1c.pdf (ACP) +3lvw 2.50 2010 2.67 Ki=2.12mM // 3lvv.pdf (GSH) +4b3c 1.90 2013 2.68 Kd=2.1mM // 4b2i.pdf (5H1) +4b3d 1.59 2013 2.68 Kd=2.1mM // 4b2i.pdf (5MI) +3elc 2.50 2009 2.69 Kd=2.02mM // 3elc.pdf (F01) +2fzc 2.10 2006 2.70 Ki=1990uM // 2fzc.pdf (EOP) +2uyn 1.60 2007 2.70 Kd=2mM // 2uyn.pdf (2KT) +3bra 2.30 2008 2.70 Kd=2000uM // 3bra.pdf (AEF) +6nmb 2.30 2019 2.70 Ki=2.01mM // 6nmb.pdf (AMH) +1pfu 1.91 2004 2.72 Kd=1900uM // 1pfu.pdf (MPJ) +2rkd 1.90 2008 2.72 Ki=1.9mM // 2rk7.pdf (3PP) +5fsx 2.00 2016 2.72 Kd=1.9mM // 5fsx.pdf (ADP) +2qwb 2.00 1998 2.74 Ki=1820uM // 2qwb.pdf (SIA) +2vyt 1.90 2008 2.74 Kd=1.84mM // 2vyt.pdf (MLZ) +4m6u 1.80 2014 2.74 Ki=1.8mM // 4m6u.pdf (TTN) +4ndu 1.30 2014 2.74 Kd=1.8mM // 4ndu.pdf (AMG) +5os2 1.92 2017 2.74 Kd=1821uM // 5orl.pdf (A7K) +1rql 2.40 2004 2.75 Ki=1.79mM // 1rql.pdf (VSO) +4bt5 1.10 2013 2.76 Ki=1.72mM // 4bt3.pdf (23B) +5er4 1.81 2016 2.76 Kd=1752uM // 5er4.pdf (5RL) +2bet 2.20 2004 2.77 Ki=1.7mM // 2bet.pdf (DEZ) +3fcq 1.75 2009 2.77 Ki=1.7mM // 3f28.pdf (M3S) +4kz3 1.67 2014 2.77 Ki=1.7mM // 4kz3.pdf (1U1) +4ykk 1.38 2015 2.77 Ki=1.7mM // 4ykj.pdf (DSN) +6g24 2.10 2019 2.77 Kd=1700uM // 6g24.pdf (EH2) +5os4 1.88 2017 2.78 Kd=1665uM // 5orl.pdf (A8H) +2bza 1.90 1999 2.80 Ki=1.58mM // 2bza.pdf (ABN) +5fbi 1.47 2016 2.80 Kd=1600uM // 5fah.pdf (5WD) +5fov 1.74 2016 2.80 Kd=1590uM // 5fot.pdf (6-mer) +3djx 1.69 2009 2.81 Ki=1557.9uM // 3djo.pdf (C5P) +4rrg 1.93 2015 2.81 Kd=1538.5uM // 4rr6.pdf (A3T) +3lka 1.80 2010 2.82 Kd=1.5mM // 3lka.pdf (M4S) +3ppr 2.10 2011 2.82 Kd=1.5mM // 3ppo.pdf (4CS) +4dsu 1.70 2012 2.82 Kd=1.5mM // 4dsn.pdf (BZI) +4k7i 2.25 2014 2.82 Kd=1500uM // 4k7i.pdf (CAQ) +6mj7 1.41 2018 2.82 Kd=1.5mM // 6mj7.pdf (ARG) +3zt2 1.70 2012 2.84 Kd=1435uM // 3zcm.pdf (ZT2) +3udh 1.70 2012 2.85 Kd=1.4mM // 3udh.pdf (091) +5th4 1.47 2017 2.85 Ki=1420uM // 5th4.pdf (BEW) +3zt3 1.95 2012 2.86 Kd=1375uM // 3zcm.pdf (ZT4) +1cet 2.05 1999 2.89 Ki=1.3mM // 1cet.pdf (CLQ) +1iih 2.20 2001 2.89 Ki=1.3mM // 1iih.pdf (3PG) +3g31 1.70 2009 2.89 Ki=1.3mM // 3g2y.pdf (GF1) +4b35 1.40 2013 2.89 Kd=1.3mM // 4b2i.pdf (4ME) +4gqq 1.35 2012 2.89 Ki=1.3mM // 4gqq.pdf (0XR) +4llx 1.75 2014 2.89 Ki=1300uM // 4lkq.pdf (5ZE) +5flt 1.67 2016 2.89 Kd=1280uM // 5eh5.pdf (VJJ) +5ngz 2.40 2017 2.89 Kd=1.3mM // 5ngz.pdf (2BG) +5orv 1.88 2017 2.89 Kd=1297uM // 5orl.pdf (A65) +6b7b 1.98 2017 2.89 Kd=1280uM // 6b7a.pdf (CWJ) +3c2u 1.30 2008 2.90 Ki=1.25mM // 3c2u.pdf (B3P) +1h2k 2.15 2002 2.92 Ki=1.2mM // 1h2k.pdf (OGA) +2fw6 1.85 2006 2.92 Kd=1.2mM // 2fw6.pdf (CIT) +3alt 2.50 2011 2.92 Kd=1.19mM // 3alt.pdf (MLB) +3k8c 2.10 2010 2.92 Ki=1.2mM // 3k7s.pdf (RES) +4ai5 2.22 2012 2.92 Kd=1.2mM // 4ai5.pdf (ADK) +4ef6 1.94 2013 2.92 Kd=1.2mM // 4ddh.pdf (I2E) +4lm3 1.49 2014 2.92 Ki=1200uM // 4lkq.pdf (9ZE) +4y2q 2.40 2015 2.92 Kd=1200uM // 4y2j.pdf (49N) +5ct2 2.00 2015 2.92 Kd=1.2mM // 5ct2.pdf (CXS) +6fv4 1.97 2018 2.92 Kd=1.2mM // 6fv4.pdf (16G) +1tng 1.80 1994 2.93 Ki=1.17mM // 1tng.pdf (AMC) +4zv2 1.43 2016 2.93 Kd=1170uM // 4zv1.pdf (GLN) +2vmc 1.90 2008 2.94 Kd=1.15mM // 2vmc.pdf (NGA) +1f4e 1.90 2000 2.96 Ki=1.1mM // 1f4e.pdf (TPR) +2w8j 1.50 2009 2.96 Kd=1.1mM // 2w8j.pdf (PLS) +3g34 1.31 2009 2.96 Ki=1.1mM // 3g2y.pdf (1CE) +3imc 1.60 2009 2.96 Kd=1100uM // 3imc.pdf (BZ3) +4dst 2.30 2012 2.96 Kd=1.1mM // 4dsn.pdf (9LI) +4mrg 1.69 2014 2.96 Kd=1.1mM // 4mrd.pdf (24W) +4owm 1.99 2014 2.96 Ki=1090uM // 4n5v.pdf (3F0) +5fng 2.05 2016 2.96 Kd=1105uM // 5eh5.pdf (YIE) +6r9x 1.66 2019 2.96 Kd=1.1mM // 6r8l.pdf (JW2) +4ceb 1.75 2013 2.97 Kd=1080uM // 4ce9.pdf (ZSV) +5flq 1.70 2016 2.97 Kd=1080uM // 5eh5.pdf (IO2) +3ckb 2.30 2008 2.98 Kd=1.04mM // 3ck7.pdf (MLR) +3djq 1.53 2009 2.98 Ki=1046.4uM // 3djo.pdf (UDP) +4ibc 1.75 2014 2.98 Kd=1049uM // 4ibb.pdf (12G) +5aba 1.62 2015 2.98 Kd=1040uM // 5ab9.pdf (UL7) +4bps 1.08 2013 2.99 Ki=1.02mM // 4bps.pdf (3EB) +1ecq 2.00 2000 3.00 Ki=1.0mM // 1ecq.pdf (DXG) +1ws4 1.90 2005 3.00 Kd=1.00mM // 1ws4.pdf (GYP) +2q8h 2.00 2007 3.00 Kd=1mM // 2q8g.pdf (TF4) +2rka 1.95 2008 3.00 Ki=1mM // 2rk7.pdf (PGA) +2v3u 1.74 2007 3.00 Kd=1mM // 2v3u.pdf (DSN) +3ime 2.39 2009 3.00 Kd=1000uM // 3imc.pdf (BZ2) +4b2i 1.30 2013 3.00 Kd=1.0mM // 4b2i.pdf (LZ1) +4k0o 2.15 2013 3.00 Kd=1mM // 4k0o.pdf (NAG-MBG) +4l51 1.90 2013 3.00 Kd=995uM // 4l4z.pdf (HSX) +4llk 1.55 2014 3.00 Ki=990uM // 4lkq.pdf (MEW) +4r3w 1.91 2014 3.00 Ki=1.0mM // 4r3w.pdf (A2P) +4u0w 2.00 2015 3.00 Kd=1mM // 4u0v.pdf (16G) +5ehw 1.39 2016 3.00 Kd=1005uM // 5eh5.pdf (5OO) +6ftz 1.67 2018 3.00 Kd=1000uM // 6fty.pdf (E7E) +6quv 1.48 2019 3.00 Kd=1mM // 6quu.pdf (JJN) +1utm 1.50 2004 3.01 Kd=0.972mM // 1utm.pdf (PEA) +4g0p 1.80 2012 3.01 Kd=0.98mM // 4g0p.pdf (U5P) +2vmd 1.90 2008 3.02 Kd=0.95mM // 2vmc.pdf (MBG) +4q81 1.55 2015 3.02 Ki=950uM // 4q7p.pdf (7MH) +1ogd 1.95 2003 3.03 Kd=0.93mM // 1ogd.pdf (RIP) +2ha3 2.25 2006 3.03 Kd=930uM // 2h9y.pdf (CHT) +4lm2 1.55 2014 3.03 Ki=940uM // 4lkq.pdf (8ZE) +4qp2 2.23 2015 3.03 Kd=940uM // 4qp1.pdf (36R) +5aoi 1.78 2015 3.03 Kd=940uM // 5ab9.pdf (RZH) +1rtf 2.30 1997 3.04 Ki=910uM // 1rtf.pdf (BEN) +3t08 2.00 2012 3.04 Ki=0.91mM // 3t08.pdf (IPT) +3t1m 1.55 2011 3.04 Kd=0.91mM // 3t1l.pdf (DQT) +4i7k 1.72 2013 3.04 Kd=905uM // 4i7j.pdf (MBN) +4lm4 1.48 2014 3.04 Ki=910uM // 4lkq.pdf (JPZ) +5fls 1.67 2016 3.04 Kd=905uM // 5eh5.pdf (6ZX) +1f74 1.60 2000 3.05 Ki=0.9mM // 1f74.pdf (NAY) +1uj5 2.00 2004 3.05 Ki=0.89mM // 1uj5.pdf (5RP) +4g5f 2.33 2013 3.05 Kd=0.9mM // 4ddh.pdf (0JD) +6ncn 1.82 2019 3.05 Kd=900uM // 6ncn.pdf (KJM) +1rnm 2.00 1996 3.07 Ki=844.2uM // 1rnm.pdf (C5P) +3mof 1.75 2010 3.07 Ki=860uM // 3moe.pdf (OXL) +6fh3 1.85 2019 3.07 Kd=850uM // 6fh2.pdf (RPI) +1y1z 1.50 2005 3.08 Ki=0.831mM // 1y1z.pdf (192) +5ehv 1.21 2016 3.08 Kd=826uM // 5eh5.pdf (5ON) +1ec9 2.00 2000 3.10 Ki=0.8mM // 1ec9.pdf (XYH) +2xdl 1.98 2010 3.10 Kd=790uM // 2xdk.pdf (2DL) +3buf 2.30 2008 3.10 Kd=800uM // 3bra.pdf (AEG) +3f78 1.60 2009 3.10 Kd=800uM // 3f78.pdf (ICF) +4cjr 1.80 2014 3.10 Kd=793uM // 4cie.pdf (FYM) +4kz6 1.68 2014 3.10 Ki=0.8mM // 4kz3.pdf (ZB6) +5eh8 1.38 2016 3.10 Kd=791uM // 5eh5.pdf (5O6) +5orw 2.00 2017 3.10 Kd=796uM // 5orl.pdf (A6E) +3c2r 2.40 2008 3.11 Kd=0.78mM // 3c2f.pdf (PHT) +4bt3 1.10 2013 3.12 Ki=0.76mM // 4bt3.pdf (WTZ) +4cgi 2.07 2013 3.12 Kd=752uM // 4ce9.pdf (NZL) +5ey4 1.86 2016 3.12 Kd=750uM // 5evz.pdf (DTP) +1ax0 1.90 1998 3.13 Kd=0.746mM // 1ax0.pdf (A2G) +5c5t 1.60 2015 3.13 Kd=746uM // 5c5t.pdf (AKG) +6d1k 1.20 2019 3.13 Ki=741.3uM // 6d15.pdf (M3Q) +2ya7 1.89 2011 3.14 Ki=0.72mM // 2ya5.pdf (ZMR) +4b34 1.55 2013 3.14 Kd=0.73mM // 4b2i.pdf (ABV) +6g27 1.65 2019 3.14 Kd=731uM // 6g24.pdf (EHE) +1e6q 1.35 2001 3.15 Ki=0.7mM // 1e6q.pdf (NTZ) +4de5 2.25 2013 3.15 Kd=0.7mM // 4ddh.pdf (0JD) +4fzj 1.63 2013 3.15 Kd=0.7mM // 4ddh.pdf (0W1) +5flo 1.66 2016 3.15 Kd=709uM // 5eh5.pdf (J4K) +5fnf 2.10 2016 3.15 Kd=700uM // 5fnf.pdf (TQL) +6a87 2.41 2019 3.15 Kd=0.7mM // 6a86.pdf (2-mer) +2ymd 1.96 2012 3.16 Kd=693uM // 2ymd.pdf (SRO) +3f34 1.68 2009 3.16 Kd=0.69mM // 3f33.pdf (DIE) +5fot 1.19 2016 3.17 Kd=680uM // 5fot.pdf (6-mer) +5fox 1.30 2016 3.17 Kd=675uM // 5fot.pdf (6-mer) +5ose 1.90 2017 3.17 Kd=681uM // 5orl.pdf (A98) +1lbk 1.86 2002 3.18 Kd=668uM // 1lbk.pdf (GSH) +3bug 2.50 2008 3.18 Kd=660uM // 3bra.pdf (AEH) +3g1v 1.30 2009 3.19 Ki=645uM // 3g1v.pdf (5FU) +4gzx 2.45 2012 3.19 Kd=645uM // 4gzp.pdf (2-mer) +6dyn 2.10 2019 3.19 Kd=638.9uM // 6dyn.pdf (HSM) +6ssy 1.62 2019 3.19 Kd=649uM // 6ssy.pdf (P7I) +5cs6 1.88 2016 3.20 Kd=630uM // 5cs6.pdf (K82) +5ijr 1.52 2017 3.20 Kd=637uM // 5ijr.pdf (HRG) +1s5z 2.00 2005 3.21 Kd=0.62mM // 1s5z.pdf (SON) +1br6 2.30 1998 3.22 Ki=0.6mM // 1br6.pdf (PT1) +1e6s 1.35 2000 3.22 Ki=0.6mM // 1e6s.pdf (GOX) +1ew9 2.00 2002 3.22 Ki=0.6mM // 1ew9.pdf (MMQ) +1k1y 2.40 2003 3.22 Ki=0.6mM // 1k1y.pdf (ACR) +1zc9 2.00 2006 3.22 Kd=0.6mM // 1zc9.pdf (PMP) +2ri9 1.95 2008 3.22 Ki=0.6mM // 2ri9.pdf (LDY) +2uy3 1.90 2007 3.22 Ki=600uM // 2uy3.pdf (H33) +4n5d 2.06 2013 3.22 Kd=607uM // 4n5d.pdf (2FQ) +1px4 1.60 2004 3.23 Ki=0.59mM // 1px4.pdf (IPT) +3zsy 2.20 2012 3.23 Kd=595uM // 3zcm.pdf (OM3) +4lm1 1.60 2014 3.23 Ki=590uM // 4lkq.pdf (7ZE) +4unp 2.30 2015 3.23 Kd=590uM // 4unn.pdf (TXW) +5qay 1.70 2018 3.23 Kd=590uM // 5qa4.pdf (X6P) +3qfz 2.39 2011 3.24 Ki=570uM // 3qfz.pdf (NOJ-SO4) +4b2l 1.50 2013 3.24 Kd=0.57mM // 4b2i.pdf (TR7) +4qlk 1.83 2015 3.24 Ki=0.57mM // 4qlj.pdf (CTT) +1v2j 1.90 2004 3.25 Ki=566uM // 1v2j.pdf (BEN) +3ta1 1.90 2011 3.25 Kd=568uM // 3ta1.pdf (ADP) +4lm0 1.66 2014 3.25 Ki=560uM // 4lkq.pdf (5NI) +5yas 2.20 1999 3.26 Ki=0.55mM // 5yas.pdf (FAC) +3ioe 1.95 2009 3.27 Kd=540uM // 3iob.pdf (A7D) +1bcu 2.00 1998 3.28 Kd=0.53mM // 1bcu.pdf (PRL) +3d52 1.60 2008 3.28 Ki=520uM // 3d4y.pdf (GHR) +3tfu 1.94 2011 3.28 Ki=520uM // 3tfu.pdf (PL8) +3zsx 1.95 2012 3.28 Kd=519uM // 3zcm.pdf (N44) +4fl1 1.79 2012 3.28 Kd=520uM // 4fl1.pdf (ANP) +5duw 1.70 2016 3.29 Kd=510uM // 5duw.pdf (5GO) +6ibk 1.99 2019 3.29 Ki=509uM // 6ibk.pdf (YTW) +1d7j 1.85 1999 3.30 Kd=500uM // 1d7j.pdf (BUQ) +1phw 2.36 2004 3.30 Ki=0.5mM // 1phw.pdf (__N) +1tpw 1.90 1995 3.30 Ki=0.5mM // 1tpw.pdf (PGH) +2vw2 1.70 2008 3.30 Ki=0.5mM // 2vw1.pdf (NHE) +3aaq 2.00 2010 3.30 Ki=0.5mM // 3aaq.pdf (ARU) +3hcm 2.00 2010 3.30 Kd=0.5mM // 3hcm.pdf (S45) +4ddh 2.07 2013 3.30 Kd=0.5mM // 4ddh.pdf (MS0) +4jss 1.50 2013 3.30 Ki=500uM // 4js6.pdf (BEW) +4mrw 1.96 2014 3.30 Ki=500uM // 4lkq.pdf (MRW) +4msa 1.62 2014 3.30 Ki=500uM // 4lkq.pdf (2ZM) +4np3 1.61 2014 3.30 Kd=0.5mM // 4mrd.pdf (2L2) +5g45 2.07 2016 3.30 Kd=500uM // 5g42.pdf (A7W) +1i2s 1.70 2002 3.31 Ki=490uM // 1i2s.pdf (CIT) +1pzp 1.45 2004 3.31 Ki=490uM // 1pzp.pdf (FTA) +5fe7 2.08 2016 3.31 Kd=488uM // 5fdz.pdf (5WU) +2wk6 2.50 2009 3.32 Ki=0.48mM // 2wk6.pdf (IUR) +4cjp 2.00 2014 3.32 Kd=481uM // 4cie.pdf (4D2) +4i7j 1.67 2013 3.32 Kd=480uM // 4i7j.pdf (BNZ) +6efj 1.65 2019 3.32 Ki=477uM // 6efj.pdf (O5E) +6pg3 2.04 2019 3.32 Kd=480uM // 6pg3.pdf (OHJ) +6phx 2.00 2019 3.32 Kd=478.6uM // 6phx.pdf (3-mer) +188l 1.80 1995 3.33 Kd=470uM // 188l.pdf (OXE) +1jlr 2.45 2002 3.33 Kd=465uM // 1jlr.pdf (GTP) +4ab9 1.20 2012 3.33 Kd=466uM // 4ab8.pdf (VXQ) +4b0b 1.90 2012 3.33 Kd=0.47mM // 4b0b.pdf (54F) +4b5t 1.92 2012 3.33 Kd=0.47mM // 4b5s.pdf (2KT) +4b5w 1.79 2012 3.33 Kd=0.47mM // 4b5s.pdf (PYR) +3f33 1.70 2009 3.34 Kd=0.46mM // 3f33.pdf (PFL) +4b32 1.50 2013 3.34 Kd=0.46mM // 4b2i.pdf (03V) +4bt4 1.60 2013 3.34 Ki=0.46mM // 4bt3.pdf (QFH) +4cp5 2.32 2015 3.34 Kd=452uM // 4cp5.pdf (EOI) +3c2o 2.30 2008 3.35 Kd=0.45mM // 3c2f.pdf (NTM) +3pwk 1.50 2012 3.35 Ki=0.45mM // 3pwk.pdf (L14) +4lkq 1.62 2014 3.35 Ki=450uM // 4lkq.pdf (1XM) +4cj4 1.80 2014 3.36 Kd=432uM // 4cie.pdf (S3G) +187l 1.80 1995 3.37 Kd=422uM // 187l.pdf (PXY) +1tnh 1.80 1994 3.37 Ki=0.43mM // 1tnh.pdf (FBA) +1v2u 1.80 2004 3.37 Ki=427uM // 1v2u.pdf (BEN) +3d8z 1.98 2009 3.37 Ki=423uM // 3d6o.pdf (TXS) +3n35 2.00 2011 3.37 Kd=431uM // 3n35.pdf (A2G) +4b33 1.50 2013 3.37 Kd=0.43mM // 4b2i.pdf (1NP) +6mnv 1.65 2019 3.37 Ki=428uM // 6mlf.pdf (JVS) +2fzg 2.25 2006 3.38 Ki=420uM // 2fzg.pdf (EOB) +3tay 1.85 2012 3.38 Kd=0.42mM // 3tay.pdf (MN0) +3w07 1.03 2013 3.38 Kd=0.42mM // 3w07.pdf (U5P) +4qll 1.85 2015 3.38 Ki=0.42mM // 4qlj.pdf (CTT) +4ipn 2.41 2013 3.39 Kd=408.7uM // 4ipn.pdf (1FT) +4lhm 1.52 2014 3.39 Ki=0.41mM // 4lhm.pdf (AZZ) +5lsh 1.06 2017 3.39 Kd=0.41mM // 5lsh.pdf (KTS) +5os5 1.74 2017 3.39 Kd=410uM // 5orl.pdf (A8K) +1bxr 2.10 1999 3.40 Ki=0.4mM // 1bxr.pdf (ANP) +1f8d 1.40 2001 3.40 Ki=400uM // 1f8d.pdf (9AM) +1ikt 1.75 2001 3.40 Kd=400uM // 1ikt.pdf (OXN) +1l83 1.70 1993 3.40 Kd=0.40mM // 1l83.pdf (BNZ) +1m83 2.20 2002 3.40 Kd=0.4mM // 1m83.pdf (ATP) +1uz4 1.71 2004 3.40 Ki=400uM // 1uz4.pdf (IFL) +3jzh 2.05 2009 3.40 Kd=400uM // 3jpx.pdf (5-mer) +4abe 1.30 2012 3.40 Kd=400uM // 4ab8.pdf (913) +2v2c 1.89 2008 3.41 Ki=0.39mM // 2v2c.pdf (PGA) +2qtn 2.40 2008 3.42 Kd=382uM // 2qtn.pdf (NCN) +2sim 1.60 1994 3.42 Ki=0.38mM // 2sim.pdf (DAN) +2w08 1.70 2009 3.42 Kd=380uM // 2w08.pdf (TPO) +3iob 1.80 2009 3.42 Kd=380uM // 3iob.pdf (A4D) +4llj 1.56 2014 3.42 Ki=380uM // 4lkq.pdf (1XN) +4n8q 2.08 2014 3.42 Ki=380uM // 4n5v.pdf (FA0) +2xog 1.72 2011 3.43 Ki=0.37mM // 2xog.pdf (SFB) +3axz 2.25 2011 3.43 Kd=372uM // 3axz.pdf (ADN) +5osl 1.95 2018 3.43 Kd=375uM // 5oqu.pdf (A9K) +4umc 2.34 2014 3.44 Ki=360uM // 4uma.pdf (PEQ) +6exs 2.50 2018 3.44 Ki=362uM // 6exs.pdf (C3H) +3nik 1.85 2010 3.45 Kd=358.8uM // 3nih.pdf (4-mer) +1moq 1.57 1998 3.46 Ki=0.35mM // 1moq.pdf (GLP) +3muz 1.90 2011 3.46 Ki=0.35mM // 3muz.pdf (IPT) +4k5p 1.85 2013 3.46 Ki=345uM // 4k3n.pdf (1OS) +4tz2 1.70 2014 3.46 Kd=350uM // 4tyl.pdf (39R) +5qal 1.95 2018 3.46 Kd=350uM // 5qa4.pdf (TVZ) +6hgr 1.52 2019 3.46 Ki=350uM // 6hgq.pdf (IMP) +6q4e 1.06 2019 3.46 Kd=350uM // 6q3b.pdf (HH5) +3ta0 2.30 2011 3.47 Kd=338uM // 3ta0.pdf (ATP) +4epy 1.80 2012 3.47 Kd=340uM // 4epr.pdf (0QY) +4h42 2.01 2013 3.47 Ki=341uM // 4h42.pdf (11E) +5ma7 1.30 2017 3.47 Kd=336uM // 5lvd.pdf (7K0) +6pvz 1.99 2019 3.47 Kd=341uM // 6pmf.pdf (OZM) +2p3i 1.75 2008 3.48 Kd=0.33mM // 2p3i.pdf (MNA) +3g1d 1.50 2009 3.48 Ki=330uM // 3g1d.pdf (U) +3gx0 2.30 2009 3.48 Kd=330uM // 3gx0.pdf (GDS) +3nyd 1.23 2011 3.48 Ki=330uM // 3nyd.pdf (3NY) +4k7n 2.30 2014 3.48 Kd=330uM // 4k7i.pdf (MCT) +5eh7 1.43 2016 3.48 Kd=330uM // 5eh5.pdf (5O5) +5xg5 1.54 2017 3.48 Kd=0.33mM // 5xg5.pdf (A2G) +1c5o 1.90 2000 3.49 Ki=320uM // 1c5o.pdf (BAM) +1utn 1.15 2004 3.49 Kd=0.321mM // 1utn.pdf (ABN) +4avs 1.40 2013 3.49 Kd=322uM // 4avs.pdf (N7P) +4b5s 1.68 2012 3.49 Kd=0.32mM // 4b5s.pdf (PYR) +5fnd 2.00 2016 3.49 Kd=320uM // 5fnd.pdf (IQ5) +6d9x 1.83 2018 3.49 Ki=323uM // 6d9x.pdf (FZM) +6poi 1.77 2019 3.49 Kd=326uM // 6pmf.pdf (OVS) +4i7p 1.60 2013 3.50 Kd=317uM // 4i7j.pdf (ES3) +2r0h 1.90 2008 3.51 Kd=310uM // 2r0h.pdf (CTO) +5cp9 1.90 2015 3.51 Kd=0.31mM // 5cp9.pdf (6O5) +5h1u 1.90 2017 3.51 Kd=0.31mM // 5h1t.pdf (6KT) +5mby 1.55 2017 3.51 Ki=0.31mM // 5mby.pdf (PRO) +1jys 1.90 2002 3.52 Ki=300uM // 1jys.pdf (ADE) +2j27 1.15 2007 3.52 Ki=0.3mM // 2j27.pdf (PGA) +2vw1 2.39 2008 3.52 Ki=0.3mM // 2vw1.pdf (DAN) +3mfw 1.47 2010 3.52 Ki=300uM // 3mfv.pdf (B3U) +4mrz 1.58 2014 3.52 Ki=300uM // 4lkq.pdf (2ZV) +5mod 2.08 2017 3.52 Kd=300uM // 5ct0.pdf (86L) +6g25 1.43 2019 3.52 Kd=300uM // 6g24.pdf (EHQ) +185l 1.80 1995 3.54 Kd=290uM // 185l.pdf (IND) +1v2r 1.70 2004 3.55 Ki=278.96uM // 1v2r.pdf (ANH) +2cle 1.50 2007 3.55 Kd=280uM // 2cle.pdf (F6F) +2qwc 1.60 1998 3.55 Ki=280uM // 2qwc.pdf (DAN) +4aji 1.93 2012 3.55 Kd=280uM // 4aj1.pdf (88R) +5btx 2.10 2015 3.55 Kd=280uM // 5btx.pdf (CMP) +5fpk 1.34 2016 3.55 Kd=280uM // 5fot.pdf (6-mer) +1h46 1.52 2003 3.57 Ki=270uM // 1h46.pdf (RNP) +1np0 2.50 2003 3.57 Ki=270uM // 1np0.pdf (NGT) +3ff3 1.37 2009 3.57 Ki=270uM // 3ff3.pdf (GLU) +4abg 1.52 2012 3.57 Kd=271uM // 4ab8.pdf (91B) +4ck3 1.79 2014 3.57 Kd=268uM // 4cie.pdf (K1T) +4ibb 1.75 2014 3.57 Kd=270.7uM // 4ibb.pdf (1DK) +4q8x 1.55 2015 3.57 Ki=270uM // 4q7p.pdf (7FH) +5a7b 1.40 2015 3.57 Kd=271uM // 5a7b.pdf (KMN) +3dx1 1.21 2009 3.58 Ki=265uM // 3dx0.pdf (YHO) +6gjm 1.35 2018 3.58 Kd=266uM // 6gjm.pdf (L36) +1nli 1.93 2003 3.59 Kd=260uM // 1nli.pdf (ADE) +2gsu 2.00 2006 3.59 Ki=260uM // 2gsu.pdf (AMP) +4cjq 1.70 2014 3.59 Kd=256uM // 4cie.pdf (VXO) +4q7v 1.60 2015 3.59 Ki=260uM // 4q7p.pdf (5MH) +5mxf 1.90 2017 3.59 Kd=0.26mM // 5mxf.pdf (MFU) +6dpz 1.50 2018 3.59 Ki=259uM // 6dpt.pdf (H7D) +6p8a 1.80 2019 3.59 Kd=255uM // 6p83.pdf (O4D) +6pg4 1.60 2019 3.59 Kd=260uM // 6pg3.pdf (OHG) +1d7i 1.90 1999 3.60 Kd=250uM // 1d7i.pdf (DSS) +2fzk 2.50 2006 3.60 Ki=250uM // 2fzk.pdf (EOZ) +2qpu 1.70 2008 3.60 Kd=0.25mM // 2qpu.pdf (QPU) +2xdk 1.97 2010 3.60 Kd=250uM // 2xdk.pdf (XDK) +3b3x 2.50 2007 3.60 Ki=250uM // 3b3x.pdf (A33) +3g0i 2.10 2009 3.60 Ki=250uM // 3g0i.pdf (VPR) +3jdw 2.40 1998 3.60 Ki=253uM // 3jdw.pdf (ORN) +4b3b 1.19 2013 3.60 Kd=250uM // 4b2i.pdf (6-mer) +4c1y 2.23 2014 3.60 Kd=251uM // 4ah4.pdf (MFB) +5dqf 2.15 2015 3.60 Kd=253uM // 5dqf.pdf (CZE) +5lvr 2.05 2016 3.60 Kd=250uM // 5luu.pdf (78Y) +3jzj 1.40 2010 3.61 Kd=248uM // 3jyr.pdf (ACR) +3sk2 1.01 2011 3.61 Kd=244uM // 3sk2.pdf (GRI) +5lud 1.25 2017 3.61 Kd=248uM // 5lud.pdf (76X) +5oqu 2.32 2018 3.61 Kd=244uM // 5oqu.pdf (A4B) +1pb9 1.60 2003 3.62 Ki=241uM // 1pb9.pdf (4AX) +4bkt 2.35 2013 3.62 Kd=240uM // 4bks.pdf (QD0) +4rrf 1.70 2015 3.62 Kd=239.2uM // 4rr6.pdf (A3S) +6mll 1.86 2019 3.62 Ki=239uM // 6efj.pdf (N1G) +6pge 1.76 2019 3.62 Kd=240uM // 6pg3.pdf (OJM) +5dqe 2.18 2015 3.63 Kd=234uM // 5dqe.pdf (5E4) +5ork 2.14 2018 3.63 Kd=234uM // 5oqu.pdf (A4T) +1gyy 1.35 2002 3.64 Ki=230uM // 1gyy.pdf (FHC) +2azr 2.00 2005 3.64 Ki=230uM // 2azr.pdf (982) +2rk8 2.00 2008 3.64 Ki=230uM // 2rk7.pdf (PPF) +4iuo 1.80 2013 3.64 Kd=0.23mM // 4gui.pdf (QIC) +4agl 1.70 2012 3.65 Kd=225uM // 4agl.pdf (P84) +5yum 2.43 2018 3.65 Ki=223uM // 5ypp.pdf (ILE) +2v00 1.55 2007 3.66 Kd=0.22mM // 2v00.pdf (V15) +3buh 2.30 2008 3.66 Kd=220uM // 3bra.pdf (AED) +3oy8 2.19 2010 3.66 Kd=220uM // 3oy8.pdf (2-mer) +3pcn 2.40 1998 3.66 Kd=220uM // 3pcn.pdf (DHY) +3t2q 2.40 2012 3.66 Ki=0.22mM // 3t08.pdf (149) +4aia 1.80 2012 3.66 Kd=220uM // 4ai5.pdf (ADK) +4fl2 2.19 2012 3.66 Kd=220uM // 4fl1.pdf (ANP) +5m17 1.03 2017 3.66 Kd=221uM // 5lyr.pdf (2-mer) +5nzn 1.73 2018 3.66 Ki=220000nM // 5nwe.pdf (G39) +6cq1 1.70 2019 3.66 Kd=219uM // 6c3l.pdf (F8J) +6dyr 2.45 2019 3.66 Kd=218.6uM // 6dyr.pdf (HJD) +4cig 1.70 2014 3.67 Kd=214uM // 4cie.pdf (X0P) +4ibd 1.84 2014 3.67 Kd=214.6uM // 4ibb.pdf (1DL) +5fog 2.30 2016 3.67 Kd=213uM // 5fog.pdf (VRT) +5fol 1.77 2016 3.67 Kd=215uM // 5fog.pdf (SO8) +1c3x 2.40 1999 3.68 Ki=210uM // 1c3x.pdf (8IG) +2x6x 1.48 2011 3.68 Kd=210uM // 2x6w.pdf (6-mer) +3ioc 2.50 2009 3.68 Kd=210uM // 3iob.pdf (A5D) +3isj 2.20 2009 3.68 Kd=210uM // 3imc.pdf (A8D) +4aje 2.35 2012 3.68 Kd=210uM // 4aj1.pdf (2B4) +4io7 1.92 2013 3.68 Kd=211uM // 4io2.pdf (PHE) +4isu 2.30 2013 3.68 Ki=0.21mM // 4isu.pdf (IKM) +6cfc 2.04 2018 3.68 Kd=210uM // 6cfc.pdf (BLG) +2a8g 1.99 2006 3.69 Kd=205uM // 2a8g.pdf (GNG) +4ovg 1.90 2014 3.69 Ki=204uM // 4ovf.pdf (2VF) +4tte 1.80 2014 3.69 Kd=202uM // 4tt2.pdf (36Z) +5dkn 1.53 2016 3.69 Kd=202.6uM // 5dkn.pdf (B7I) +5os7 1.66 2018 3.69 Kd=205uM // 5oqu.pdf (A8Q) +6gg4 2.46 2018 3.69 Ki=205uM // 6gg4.pdf (PHE) +1loq 1.50 2002 3.70 Ki=0.2mM // 1loq.pdf (U) +1pdz 2.20 1995 3.70 Ki=0.2mM // 1pdz.pdf (PGA) +1wht 2.00 1994 3.70 Ki=0.2mM // 1wht.pdf (BZS) +2bvr 1.25 2006 3.70 Ki=200uM // 2bvr.pdf (4CP) +2fx6 1.57 2006 3.70 Ki=200uM // 2fx6.pdf (270) +3l59 2.00 2010 3.70 Kd=200uM // 3l58.pdf (BDJ) +3n7a 2.00 2011 3.70 Ki=200uM // 3n59.pdf (FA1) +5j41 1.19 2016 3.70 Ki=199uM // 5j41.pdf (2-mer) +6gjj 1.38 2018 3.70 Kd=200uM // 6gjj.pdf (L36) +6mlp 1.49 2019 3.70 Kd=200uM // 6mku.pdf (ARG) +6pg6 1.68 2019 3.70 Kd=200uM // 6pg3.pdf (OH7) +2vfk 1.50 2008 3.71 Kd=194uM // 2vfk.pdf (AMP) +3fj7 1.70 2009 3.71 Kd=195uM // 3fir.pdf (PEQ) +3g32 1.31 2009 3.71 Ki=0.194mM // 3g2y.pdf (3G3) +1ai5 2.36 1997 3.72 Ki=0.189mM // 1ai5.pdf (MNP) +1grp 2.50 1996 3.72 Ki=0.189mM // 1grp.pdf (ICT) +2am4 1.70 2006 3.72 Ki=190uM // 2am4.pdf (U2F) +2r23 1.65 2008 3.72 Kd=190uM // 2r1w.pdf (2-mer) +3f5l 1.37 2009 3.72 Ki=0.191mM // 3aht.pdf (LB2) +3q6z 2.23 2011 3.72 Kd=192uM // 3q6z.pdf (APR) +4tln 2.30 1982 3.72 Ki=190uM // 4tln.pdf (LNO) +4ufm 2.40 2015 3.72 Ki=190uM // 4ufh.pdf (DGJ) +6d1h 1.25 2019 3.72 Ki=190.2uM // 6d15.pdf (KED) +3fjg 2.20 2009 3.73 Kd=187uM // 3fir.pdf (3PG) +4fz3 2.10 2013 3.73 Kd=184.3uM // 4fz3.pdf (6-mer) +6iou 2.10 2019 3.73 Kd=184.2uM // 6iop.pdf (SER) +1f5k 1.80 2001 3.74 Ki=180uM // 1f5k.pdf (BAM) +2wq5 1.65 2010 3.74 Kd=180uM // 2wq5.pdf (MIY) +4yk0 1.65 2016 3.74 Kd=181uM // 4yk0.pdf (98) +6gjr 1.69 2018 3.74 Kd=184uM // 6gjr.pdf (F0W) +3d6p 1.60 2009 3.75 Ki=179uM // 3d6o.pdf (U2S) +2x09 2.40 2010 3.76 Ki=175uM // 2x09.pdf (X09) +4tu4 1.73 2014 3.76 Kd=175uM // 4tt2.pdf (37N) +4w52 1.50 2015 3.76 Kd=175uM // 4w52.pdf (BNZ) +1kui 1.50 2002 3.77 Ki=0.169mM // 1kui.pdf (3-mer) +2v2h 1.18 2008 3.77 Ki=0.17mM // 2v2c.pdf (PGA) +3ao2 1.80 2011 3.77 Kd=0.17mM // 3ao1.pdf (AVX) +4q46 1.80 2015 3.77 Kd=169uM // 4q46.pdf (GDP) +5qa8 2.50 2018 3.77 Kd=170uM // 5qa4.pdf (JSX) +6euc 2.22 2018 3.77 Ki=168uM // 6euc.pdf (RM0) +6fuh 1.37 2018 3.77 Kd=170uM // 6fty.pdf (E88) +6hgs 1.55 2019 3.77 Ki=170uM // 6hgq.pdf (5GP) +3nq3 1.90 2010 3.78 Kd=167uM // 3nq3.pdf (DKA) +2clk 1.50 2007 3.79 Kd=164uM // 2cle.pdf (G3H) +1kug 1.37 2002 3.80 Ki=0.160mM // 1kug.pdf (3-mer) +1li6 2.00 2002 3.80 Kd=0.16mM // 1li6.pdf (5MP) +1nje 2.30 1996 3.80 Kd=160uM // 1nje.pdf (DCM) +2hb1 2.00 2006 3.80 Ki=160uM // 2hb1.pdf (512) +3t09 1.75 2012 3.80 Ki=0.16mM // 3t08.pdf (149) +4ajl 1.77 2012 3.80 Kd=160uM // 4aj1.pdf (88W) +5h1t 1.95 2017 3.80 Kd=0.16mM // 5h1t.pdf (7FF) +5uf0 1.35 2017 3.80 Ki=160uM // 5ueu.pdf (89J) +6g2b 1.61 2019 3.80 Kd=160uM // 6g24.pdf (EH8) +2hu6 1.32 2006 3.81 Kd=154uM // 2hu6.pdf (37A) +3ai8 2.11 2011 3.81 Ki=154.4uM // 3ai8.pdf (HNQ) +1hn4 1.50 2001 3.82 Kd=0.15mM // 1hn4.pdf (MJI) +4aba 1.25 2012 3.82 Kd=153uM // 4ab8.pdf (SW1) +4bks 2.20 2013 3.82 Kd=150uM // 4bks.pdf (X6C) +4keq 2.28 2014 3.82 Ki=150uM // 4keq.pdf (5PN) +4mmm 1.47 2014 3.82 Kd=150uM // 4k7i.pdf (BP7) +6e1z 1.10 2019 3.82 Kd=150uM // 6dy7.pdf (HLP) +1j16 1.60 2002 3.84 Ki=143uM // 1j16.pdf (BEN) +1utj 1.83 2004 3.84 Kd=0.144mM // 1utj.pdf (ABN) +3lzz 2.50 2010 3.84 Kd=146uM // 3lzz.pdf (GDP) +5mnn .86 2018 3.84 Kd=143uM // 5mng.pdf (MRZ) +2wzs 2.25 2009 3.85 Ki=140uM // 2wvz.pdf (MVL) +2yb0 2.28 2011 3.85 Kd=140uM // 2yay.pdf (DUR) +3mv0 2.20 2011 3.85 Ki=0.14mM // 3mv0.pdf (149) +4kiu 2.40 2014 3.85 Ki=140uM // 4ki7.pdf (KIU) +5btv 1.70 2016 3.85 Kd=140uM // 5btv.pdf (4-mer) +6pg8 1.67 2019 3.85 Kd=140uM // 6pg3.pdf (OGY) +3spf 1.70 2012 3.86 Ki=138uM // 3spf.pdf (B50) +4i9u 2.50 2013 3.86 Kd=137uM // 4i8x.pdf (1E7) +5g4m 1.38 2016 3.86 Kd=138uM // 5g4m.pdf (O82) +5ldm 2.46 2017 3.86 Kd=139uM // 5ldk.pdf (2AM) +5oh9 1.65 2018 3.86 Ki=137uM // 5oh9.pdf (9UT) +6gjl 1.16 2018 3.86 Kd=139uM // 6gjl.pdf (F1Q) +1aj7 2.10 1997 3.87 Kd=135uM // 1aj7.pdf (NPE) +1v16 1.90 2004 3.87 Kd=134.8uM // 1v16.pdf (TDP) +3w5n 1.80 2013 3.87 Kd=135uM // 3w5n.pdf (RAM) +3wjw 1.59 2013 3.87 Ki=134uM // 3wjw.pdf (U6M) +4nbk 1.94 2014 3.87 Kd=136uM // 4n6g.pdf (2J5) +5oh3 2.10 2018 3.87 Ki=136uM // 5oh3.pdf (9V2) +6gji 1.60 2018 3.87 Kd=135uM // 6gji.pdf (F1E) +3si4 1.27 2012 3.88 Ki=132.2uM // 3p17.pdf (B04) +4mjp 1.85 2013 3.88 Ki=131uM // 4mjp.pdf (27O) +5eqe 2.40 2016 3.88 Kd=132uM // 5eqe.pdf (5R8) +1m0q 2.00 2002 3.89 Ki=0.13mM // 1m0q.pdf (EPC) +2ctc 1.40 1994 3.89 Ki=0.13mM // 2ctc.pdf (HFA) +3iae 2.30 2010 3.89 Ki=0.13mM // 3iae.pdf (D7K) +4aj4 1.90 2012 3.89 Kd=130uM // 4aj1.pdf (VAB) +4nl1 2.30 2014 3.89 Kd=130uM // 4nhv.pdf (Z13) +4ufk 2.40 2015 3.89 Ki=130uM // 4ufh.pdf (LDU) +1avn 2.00 1997 3.90 Kd=0.125mM // 1avn.pdf (HSM) +2gvv 1.73 2006 3.90 Ki=125uM // 2gvv.pdf (DI9) +2qw1 1.70 2008 3.90 Ki=125uM // 2qw1.pdf (3MG) +2rkm 1.80 1997 3.90 Ki=125uM // 2rkm.pdf (2-mer) +2vhj 1.80 2007 3.90 Kd=125uM // 2vhj.pdf (ADP) +2vuk 1.50 2008 3.90 Kd=125uM // 2vuk.pdf (P83) +2wor 1.70 2009 3.90 Kd=125uM // 2wor.pdf (2AN) +2wos 1.70 2009 3.90 Kd=125uM // 2wor.pdf (6AN) +4n9c 1.75 2014 3.90 Kd=126uM // 4n9b.pdf (2ZM) +4qgi 1.90 2014 3.90 Ki=125uM // 4qgi.pdf (ROC) +6c85 2.40 2019 3.90 Ki=126uM // 6c85.pdf (PLQ) +1kuk 1.45 2002 3.91 Ki=0.124mM // 1kuk.pdf (3-mer) +6d1b 1.25 2019 3.91 Ki=123.7uM // 6d15.pdf (FUJ) +1pr5 2.50 2003 3.92 Ki=120uM // 1pr5.pdf (TBN) +3ap4 2.33 2011 3.92 Kd=0.12mM // 3ap4.pdf (LBT) +3twp 1.83 2012 3.92 Ki=119uM // 3qqs.pdf (SAL) +6g9x 2.30 2019 3.92 Ki=120uM // 6g9x.pdf (JKE) +6hzy 1.70 2019 3.92 Ki=121uM // 6hzy.pdf (GYZ) +1h5v 1.10 2002 3.93 Ki=117uM // 1h5v.pdf (5-mer) +2a5b 2.49 2006 3.93 Kd=117uM // 2a5b.pdf (8HG) +2cbz 1.50 2006 3.93 Kd=118uM // 2cbz.pdf (ATP) +6g9i 2.19 2018 3.93 Kd=118uM // 6g95.pdf (CXX) +1v1m 2.00 2004 3.94 Kd=115.0uM // 1v1m.pdf (TDP) +2v3d 1.96 2007 3.94 Ki=116uM // 2v3d.pdf (NBV) +4bi6 1.45 2013 3.95 Kd=113.3uM // 4bi6.pdf (PGA) +5fou 1.50 2016 3.95 Kd=113uM // 5fot.pdf (6-mer) +5m5d 1.07 2017 3.95 Kd=111uM // 5lyr.pdf (2-mer) +6cbg 2.00 2018 3.95 Ki=113uM // 6cb5.pdf (EWG) +6jaq 1.95 2019 3.95 Kd=111.23uM // 6j9w.pdf (GLC) +1mrs 2.00 2003 3.96 Ki=110uM // 1mrs.pdf (5HU) +2fpz 2.00 2006 3.96 Ki=110uM // 2fpz.pdf (270) +2wec 1.50 1998 3.96 Ki=110uM // 2wec.pdf (PP5) +3c39 1.85 2008 3.96 Kd=109uM // 3c39.pdf (3PG) +3gt9 1.70 2010 3.96 Ki=0.11mM // 3gt9.pdf (516) +4gqr 1.20 2012 3.96 Ki=110uM // 4gqq.pdf (MYC) +4agn 1.60 2012 3.97 Kd=107uM // 4agl.pdf (NXG) +4ibg 1.41 2014 3.97 Kd=108.0uM // 4ibb.pdf (1D6) +1v11 1.95 2004 3.98 Kd=104.8uM // 1v11.pdf (TDP) +3b3c 1.46 2007 3.98 Ki=105uM // 3b3c.pdf (PLU) +4agm 1.52 2012 3.98 Kd=105uM // 4agl.pdf (P86) +5os8 1.55 2018 3.98 Kd=105uM // 5oqu.pdf (J27) +5yj8 1.76 2018 3.98 Kd=0.104mM // 5yj8.pdf (8W9) +6rih 2.15 2019 3.98 Kd=105uM // 6rih.pdf (K4T) +1rpf 2.20 1994 3.99 Ki=103uM // 1rpf.pdf (C3P) +4i7l 1.52 2013 3.99 Kd=103uM // 4i7j.pdf (IPH) +1e5j 1.85 2001 4.00 Ki=100uM // 1e5j.pdf (4-mer) +1lgw 1.85 2002 4.00 Kd=100uM // 1lgw.pdf (1AN) +1tni 1.90 1994 4.00 Ki=0.10mM // 1tni.pdf (PBN) +1wc1 1.93 2004 4.00 Ki=0.1mM // 1wc1.pdf (TAT) +2buv 1.80 2006 4.00 Kd=100uM // 2bum.pdf (DHB) +2ot1 2.05 2007 4.00 Ki=0.1mM // 2ot1.pdf (N3P) +2qrl 1.60 2007 4.00 Ki=100uM // 2qrk.pdf (OGA) +2rin 1.80 2008 4.00 Kd=100uM // 2reg.pdf (ACH) +2whp 2.20 2009 4.00 Kd=100uM // 2whp.pdf (HI6) +3a1c 1.85 2009 4.00 Kd=0.1mM // 3a1c.pdf (ACP) +3ijh 2.10 2009 4.00 Kd=100uM // 3ijh.pdf (KO2) +3vd9 2.05 2012 4.00 Ki=0.10mM // 3vd4.pdf (IPT) +4p6c 1.86 2015 4.00 Ki=100uM // 4p6c.pdf (RES) +4umb 2.17 2014 4.00 Ki=99uM // 4uma.pdf (0V5) +5g4n 1.35 2016 4.00 Kd=101uM // 5g4m.pdf (O83) +5h1v 2.00 2017 4.00 Kd=0.1mM // 5h1t.pdf (7FU) +5mgk 2.30 2017 4.00 Kd=100uM // 5mge.pdf (7MW) +5wcm 1.20 2017 4.00 Ki=100uM // 3m8t.pdf (4NZ) +1v2w 1.75 2004 4.01 Ki=97.79uM // 1v2w.pdf (ANH) +3fzn 1.62 2009 4.01 Kd=97uM // 3fzn.pdf (D7K) +2wvz 2.40 2009 4.02 Ki=96uM // 2wvz.pdf (KIF) +3po1 1.65 2011 4.02 Kd=95uM // 3po1.pdf (MKY) +5vsj 2.46 2017 4.02 Ki=95uM // 5vsj.pdf (9HV) +2q8m 2.05 2007 4.03 Ki=94uM // 2q8m.pdf (AMP) +2x96 1.85 2010 4.03 Ki=94uM // 2x8y.pdf (RX3) +3bxh 1.85 2008 4.03 Kd=94.34uM // 2okg.pdf (F6P) +3nq9 1.90 2010 4.03 Kd=92.6uM // 3nq3.pdf (OCA) +4msn 2.30 2014 4.03 Ki=94uM // 4lkq.pdf (2ZQ) +5e2l 2.50 2016 4.03 Kd=93uM // 5e2l.pdf (DPN) +5nzf 1.75 2018 4.03 Ki=94000nM // 5nwe.pdf (G39) +6cze 2.30 2018 4.03 Kd=93uM // 6cze.pdf (ITT) +6hni 1.35 2019 4.03 Kd=94uM // 6hni.pdf (TYR) +1hi5 1.80 2001 4.04 Ki=92uM // 1hi5.pdf (ADP) +1li2 2.00 2002 4.04 Kd=91uM // 1li2.pdf (IPH) +6i0z 1.77 2019 4.04 Kd=92uM // 6i0z.pdf (GZQ) +6qlt 1.15 2019 4.04 Kd=92uM // 6qln.pdf (J5W) +2w66 2.27 2009 4.05 Ki=89uM // 2w66.pdf (HQ6) +3n8k 2.25 2010 4.05 Kd=90uM // 3n59.pdf (D1X) +3qx9 2.00 2011 4.05 Kd=0.09mM // 3qx8.pdf (ATP) +5gof 1.60 2017 4.05 Kd=90.1uM // 5goe.pdf (GTP) +2clh 1.70 2007 4.06 Kd=87.6uM // 2cle.pdf (F19) +3m3c 2.00 2010 4.06 Kd=86.21uM // 3afk.pdf (3-mer) +5mge 1.95 2017 4.06 Kd=87uM // 5mge.pdf (7MX) +5om2 1.47 2018 4.06 Kd=86.7uM // 5om2.pdf (DXT) +8a3h 0.97 2000 4.06 Ki=88uM // 8a3h.pdf (IDC) +1hyo 1.30 2001 4.07 Ki=84.8uM // 1hyo.pdf (HBU) +2v2v 2.40 2007 4.07 Ki=85.8uM // 2v2q.pdf (V12) +4xmr 1.30 2015 4.07 Kd=86uM // 4xmr.pdf (ILE) +5mpz 1.40 2017 4.07 Kd=85uM // 5mpz.pdf (4I8) +5ot9 2.45 2017 4.07 Kd=84.4uM // 5org.pdf (AOZ) +6dai 1.63 2018 4.07 Ki=85.2uM // 6d9x.pdf (G2V) +6i18 1.49 2019 4.07 Kd=85uM // 6i0z.pdf (H0N) +2rke 1.80 2008 4.08 Ki=82.5uM // 2rk7.pdf (SAT) +2z1w 1.63 2007 4.08 Ki=83uM // 2z1w.pdf (BDI) +3kwa 2.00 2010 4.08 Ki=84uM // 3kwa.pdf (SPM) +1ai7 2.50 1997 4.09 Ki=0.082mM // 1ai7.pdf (IPH) +1o0n 1.50 2003 4.09 Ki=82uM // 1o0n.pdf (U3P) +2v88 2.00 2007 4.09 Kd=82.1uM // 2v83.pdf (8-mer) +4b9z 2.00 2012 4.09 Ki=81.4uM // 4b9z.pdf (ACR) +4fxp 1.95 2012 4.09 Kd=80.4uM // 4fxp.pdf (ADX) +5var 1.83 2018 4.09 Kd=81.7uM // 5var.pdf (92Y) +6d1i 1.10 2019 4.09 Ki=81uM // 6d15.pdf (T6Z) +1c5t 1.37 2000 4.10 Ki=80uM // 1c5t.pdf (ESP) +1odj 2.40 2003 4.10 Kd=80uM // 1odj.pdf (GMP) +2bvs 1.40 2006 4.10 Ki=80uM // 2bvs.pdf (2CE) +3gk1 2.10 2009 4.10 Kd=80uM // 3gk1.pdf (32A) +3iod 1.75 2009 4.10 Kd=80uM // 3iob.pdf (A6D) +4cr9 1.70 2015 4.10 Ki=80uM // 4cr5.pdf (OTW) +5cc2 2.50 2015 4.10 Kd=80uM // 5cc2.pdf (CKA) +5kat 2.10 2016 4.10 Kd=78.7uM // 5kat.pdf (P4P) +5om3 2.00 2018 4.10 Kd=79.2uM // 5om2.pdf (DXT) +5t7s 1.90 2017 4.10 Kd=79uM // 5t7s.pdf (LBT) +6dpy 1.91 2018 4.10 Ki=80uM // 6dpt.pdf (H7A) +6ios 2.35 2019 4.10 Kd=79.4uM // 6iop.pdf (PRO) +1p19 2.30 2004 4.11 Kd=76.8uM // 1p19.pdf (IMP) +2exm 1.80 2005 4.11 Ki=78uM // 2exm.pdf (ZIP) +3d6o 1.58 2009 4.11 Ki=77uM // 3d6o.pdf (U1S) +3oyw 2.50 2010 4.11 Kd=78uM // 3oy8.pdf (TDG) +3v4t 2.50 2012 4.11 Kd=77uM // 3su9.pdf (UD1) +4ih5 1.90 2013 4.11 Kd=78uM // 4ih5.pdf (12R) +5dnu 1.20 2016 4.11 Kd=77.6uM // 5dnu.pdf (KKN) +5e6o 1.80 2016 4.11 Kd=76.9uM // 5e6o.pdf (4-mer) +5fnc 2.20 2016 4.11 Kd=77uM // 5fnc.pdf (IEE) +3a1d 1.85 2009 4.12 Kd=75uM // 3a1c.pdf (ADP) +3ivc 2.13 2009 4.12 Kd=75uM // 3imc.pdf (FG4) +3mam 1.80 2011 4.12 Kd=76uM // 3mam.pdf (BET) +4de2 1.40 2012 4.12 Ki=76.0uM // 4dds.pdf (DN3) +4kxb 2.40 2013 4.12 Ki=75uM // 4kx8.pdf (BES) +4qfn 2.30 2015 4.12 Kd=76uM // 4qfn.pdf (2-mer) +4whs 1.35 2014 4.12 Kd=75uM // 4who.pdf (3N8) +4zow 2.45 2015 4.12 Kd=75uM // 4zow.pdf (CLM) +6cvv 2.41 2018 4.12 Kd=75uM // 6cvv.pdf (ATP) +3ozt 1.48 2011 4.13 Ki=74.9uM // 3nw9.pdf (OZZ) +3qto 1.52 2012 4.13 Ki=74.8uM // 3p17.pdf (10P) +4ovf 2.05 2014 4.13 Ki=74uM // 4ovf.pdf (2VG) +4yc0 1.50 2015 4.13 Ki=74uM // 4yc0.pdf (5OF) +4i7m 1.48 2013 4.14 Kd=72uM // 4i7j.pdf (2LP) +4ibi 1.47 2014 4.14 Kd=73.0uM // 4ibb.pdf (1D8) +5dq8 2.31 2015 4.14 Kd=73uM // 5dq8.pdf (FLF) +5lvq 2.05 2016 4.14 Kd=73uM // 5luu.pdf (2LX) +1m2x 1.50 2003 4.15 Ki=70uM // 1m2x.pdf (MCO) +1q91 1.60 2004 4.15 Ki=70uM // 1q91.pdf (DPB) +2v2q 2.30 2007 4.15 Ki=71.2uM // 2v2q.pdf (NVG) +2vt3 2.00 2008 4.15 Kd=0.07mM // 2vt3.pdf (ATP) +2xg9 1.80 2010 4.15 Ki=70uM // 2xg9.pdf (GLC-NOJ) +3a9i 1.80 2009 4.15 Ki=70.7uM // 2ztj.pdf (LYS) +3d51 1.43 2008 4.15 Ki=70uM // 3d4y.pdf (GOX) +3sur 1.90 2012 4.15 Ki=70uM // 3sur.pdf (NGT) +3sus 1.80 2012 4.15 Ki=71uM // 3sur.pdf (GNL) +4abh 1.25 2012 4.15 Kd=71uM // 4ab8.pdf (7Z3) +4cr5 2.00 2015 4.15 Ki=70uM // 4cr5.pdf (0TU) +4ibe 1.95 2014 4.15 Kd=70.6uM // 4ibb.pdf (11Y) +4kz4 1.42 2014 4.15 Ki=0.07mM // 4kz3.pdf (4A1) +5aan 1.60 2017 4.15 Kd=71uM // 5aan.pdf (XOC) +3si3 1.55 2012 4.16 Ki=69.3uM // 3p17.pdf (B03) +4jkw 2.01 2013 4.16 Kd=69.9uM // 4jkw.pdf (IPE) +5fyx 1.80 2017 4.16 Kd=69.6uM // 5aan.pdf (FD6) +5ito 2.35 2016 4.16 Kd=68.9uM // 5ito.pdf (6DB) +1v2s 1.72 2004 4.17 Ki=68uM // 1v2s.pdf (BEN) +3qfd 1.68 2011 4.17 Kd=68uM // 3qfd.pdf (9-mer) +4oma 1.60 2014 4.17 Ki=68uM // 4oma.pdf (LCS) +5bw4 2.10 2016 4.17 Kd=68uM // 5bw4.pdf (SAM) +5ldp 1.80 2017 4.17 Kd=67uM // 5ldk.pdf (ATP) +3q2j 2.15 2011 4.18 Ki=66.1uM // 3q2j.pdf (CKI) +5vgy 1.39 2017 4.18 Kd=65.5uM // 5txy.pdf (9AA) +6dy7 1.90 2019 4.18 Kd=66.2uM // 6dy7.pdf (HH7) +1hi3 1.80 2001 4.19 Ki=64uM // 1hi3.pdf (A2P) +3b3w 1.75 2007 4.19 Ki=65uM // 3b3s.pdf (LEU) +3cft 1.87 2009 4.19 Kd=64uM // 3cfn.pdf (5NS) +3sv2 1.30 2012 4.19 Ki=64.0uM // 3p17.pdf (P05) +4n9a 1.90 2013 4.19 Ki=64uM // 4n94.pdf (2J2) +4nra 1.85 2013 4.19 Kd=65uM // 4nr9.pdf (2LW) +4q83 1.55 2015 4.19 Ki=64uM // 4q7p.pdf (3FH) +1c5y 1.65 2000 4.20 Ki=63uM // 1c5y.pdf (ESP) +1c87 2.10 2000 4.20 Ki=63uM // 1c87.pdf (OPA) +1ghw 1.75 2002 4.20 Ki=63uM // 1ghw.pdf (BMZ) +3djp 1.60 2009 4.20 Ki=63.2uM // 3djo.pdf (UA3) +3qx5 1.35 2012 4.20 Ki=63.5uM // 3p17.pdf (02P) +5fcz 2.45 2016 4.20 Ki=63uM // 5fcz.pdf (TNX) +5ot8 2.35 2017 4.20 Kd=63.8uM // 5org.pdf (6DB) +1odi 2.40 2003 4.21 Kd=62uM // 1odi.pdf (ADN) +1qk4 1.90 1999 4.21 Kd=61uM // 1qk4.pdf (IMP) +4bqs 2.15 2013 4.21 Ki=62uM // 4bqs.pdf (K2Q) +4u6w 1.83 2015 4.21 Ki=61.3uM // 4u1b.pdf (Q08) +5n99 1.50 2017 4.21 Kd=61.3uM // 5n7x.pdf (5-mer) +5ti0 1.42 2017 4.21 Ki=61uM // 5th4.pdf (7CZ) +5wbo 2.25 2017 4.21 Kd=62uM // 5wbm.pdf (A1Y) +1kv5 1.65 2002 4.22 Ki=60uM // 1kv5.pdf (PGA) +1pzi 1.99 2004 4.22 Kd=60uM // 1pzi.pdf (1DM) +1t5f 2.20 2005 4.22 Ki=60uM // 1t5f.pdf (DHH) +1ua4 1.90 2004 4.22 Ki=0.06mM // 1ua4.pdf (AMP) +3f80 1.60 2008 4.22 Kd=60uM // 3f80.pdf (6HN) +3kyq 2.44 2010 4.22 Kd=60uM // 3kyq.pdf (DPV) +4gny 1.64 2013 4.22 Kd=60uM // 4gny.pdf (SDS) +4mo4 1.67 2014 4.22 Kd=0.06mM // 4mo4.pdf (ACP) +4oak 2.00 2014 4.22 Ki=59.7uM // 4muq.pdf (2-mer) +5kh3 1.60 2016 4.22 Kd=60uM // 5b8d.pdf (6U6) +2jke 1.70 2008 4.23 Ki=59uM // 2jke.pdf (NOJ) +2jkp 1.99 2008 4.23 Ki=59uM // 2jke.pdf (CTS) +3zqe 2.19 2011 4.23 Kd=59.0uM // 3zqe.pdf (DXC) +4qfp 1.90 2015 4.23 Kd=58.6uM // 4qfp.pdf (2-mer) +5fnr 1.89 2016 4.23 Kd=59uM // 5fnq.pdf (XMS) +2bes 2.10 2004 4.24 Ki=57uM // 2bes.pdf (RES) +3h78 1.70 2009 4.24 Kd=57uM // 3h77.pdf (BE2) +5csp 1.50 2016 4.24 Kd=58uM // 5csp.pdf (54G) +5e13 1.34 2015 4.24 Ki=57.8uM // 5e13.pdf (5J9) +5f8y 1.70 2016 4.24 Kd=57uM // 5f8y.pdf (X6X) +5oh2 1.90 2018 4.24 Ki=57uM // 5oh2.pdf (BAQ) +5u0w 1.97 2017 4.24 Kd=58uM // 5u0v.pdf (9MG) +5uff 2.14 2017 4.24 Kd=57.1uM // 5ufc.pdf (8B7) +5ut6 1.65 2017 4.24 Kd=57.3uM // 5ut4.pdf (8MY) +1li3 1.85 2002 4.25 Kd=56uM // 1li3.pdf (3CH) +5b2d 2.18 2016 4.25 Kd=56uM // 5b2d.pdf (SLT) +5ei3 1.71 2016 4.25 Kd=56.5uM // 5ehc.pdf (5O8) +5km9 1.45 2017 4.25 Kd=55.9uM // 5kly.pdf (ADN) +6d1j 1.15 2019 4.25 Ki=56.2uM // 6d15.pdf (7SX) +6dys 2.30 2019 4.25 Kd=56.4uM // 6dys.pdf (HJ1) +6mdu 1.15 2019 4.25 Ki=56uM // 6efj.pdf (N1G) +2qrk 1.75 2007 4.26 Ki=55uM // 2qrk.pdf (AMP) +3qwc 1.75 2012 4.26 Ki=55.4uM // 3p17.pdf (98P) +4r0a 1.90 2015 4.26 Kd=55uM // 4r07.pdf (URI) +4u69 1.60 2015 4.26 Ki=54.8uM // 4u1b.pdf (Q07) +5f9b 2.25 2016 4.26 Kd=54.82uM // 5f9b.pdf (5VN) +6gnm 2.24 2018 4.26 Kd=54.61uM // 6gnm.pdf (27M) +1m5w 1.96 2003 4.27 Kd=54uM // 1m5w.pdf (DXP) +4qfo 2.30 2015 4.27 Kd=53.4uM // 4qfo.pdf (2-mer) +5mgf 1.90 2017 4.27 Kd=54uM // 5mge.pdf (7MW) +6hh5 1.95 2018 4.27 Ki=54.2uM // 6g1p.pdf (A3R) +2vzr 1.95 2009 4.28 Kd=52.6uM // 2vzq.pdf (GCU) +3f5j 1.95 2009 4.28 Ki=0.052mM // 3aht.pdf (CTT) +3gta 1.70 2010 4.28 Ki=53uM // 3gt9.pdf (851) +3jrs 2.05 2009 4.28 Kd=52uM // 3jrq.pdf (A8S) +4ufj 2.20 2015 4.28 Ki=52uM // 4ufh.pdf (IF7) +5f2r 2.15 2016 4.28 Kd=52uM // 5evz.pdf (ACP) +5l4j 1.62 2016 4.28 Kd=52uM // 5jid.pdf (6JD) +1e2l 2.40 2000 4.29 Ki=51.5uM // 1e2l.pdf (TMC) +1v2l 1.60 2004 4.29 Ki=51uM // 1v2l.pdf (BEN) +2wuf 1.90 2009 4.29 Kd=51uM // 2wue.pdf (KEM) +4i3z 2.05 2012 4.29 Kd=51.3uM // 4i3z.pdf (ADP) +5mgj 2.10 2017 4.29 Kd=51uM // 5mge.pdf (7MX) +1a30 2.00 1998 4.30 Ki=50uM // 1a30.pdf (3-mer) +1amk 1.83 1997 4.30 Ki=50uM // 1amk.pdf (PGA) +1det 1.80 1996 4.30 Kd=50uM // 1det.pdf (2GP) +1w3k 1.20 2004 4.30 Ki=50uM // 1w3k.pdf (BGC-OXZ) +2cli 1.70 2007 4.30 Kd=50uM // 2cle.pdf (F9F) +3ivg 1.95 2009 4.30 Kd=50uM // 3imc.pdf (FG5) +3t0b 2.40 2012 4.30 Ki=0.05mM // 3t08.pdf (IPT) +3upk 2.00 2012 4.30 Kd=50uM // 3su9.pdf (UD1) +4eoh 2.10 2012 4.30 Ki=50uM // 4en4.pdf (TEP) +4ibk 1.85 2014 4.30 Kd=50.4uM // 4ibb.pdf (1DE) +4k7o 1.98 2014 4.30 Kd=50uM // 4k7i.pdf (EKZ) +4o61 1.90 2014 4.30 Kd=50uM // 4o61.pdf (CIT) +4zme 1.98 2015 4.30 Kd=50uM // 4zme.pdf (ADN) +5ewy 1.40 2016 4.30 Kd=50uM // 5ewk.pdf (5TQ) +5jgi 1.38 2017 4.30 Kd=50uM // 5ijr.pdf (AAG) +6fuj 2.25 2018 4.30 Kd=50uM // 6fty.pdf (E8B) +6q4g 0.98 2019 4.30 Kd=50uM // 6q3b.pdf (HJK) +1ajq 2.05 1997 4.31 Ki=0.049mM // 1ajq.pdf (SPA) +2tpi 2.10 1982 4.31 Kd=49uM // 2tpi.pdf (2-mer) +4kow 1.45 2013 4.31 Kd=49.3uM // 4klv.pdf (CFX) +6ajr 1.34 2019 4.31 Kd=48.5uM // 6ajo.pdf (URA) +6f20 2.00 2018 4.31 Kd=49.5uM // 6f1x.pdf (C9E) +6ior 2.50 2019 4.31 Kd=49.5uM // 6iop.pdf (ASN) +2ha6 2.25 2006 4.32 Kd=48uM // 2h9y.pdf (SCK) +2qtt 1.93 2008 4.32 Ki=48uM // 2qtg.pdf (FMC) +4q7p 1.65 2015 4.32 Ki=48uM // 4q7p.pdf (3MH) +4rsk 2.10 1998 4.32 Kd=47.4uM // 4rsk.pdf (U3P) +4u43 2.18 2014 4.32 Kd=48uM // 4u43.pdf (3D8) +4ucc 2.05 2015 4.32 Kd=48uM // 4uc8.pdf (ZKW) +5m28 1.08 2017 4.32 Kd=48uM // 5m28.pdf (MLR) +6jad 1.90 2019 4.32 Kd=48.3uM // 6j9w.pdf (PAL) +1olx 2.25 2003 4.33 Kd=47.1uM // 1olx.pdf (TDP) +4ibj 1.54 2014 4.33 Kd=47.0uM // 4ibb.pdf (1D9) +4zcs 2.45 2016 4.33 Kd=47uM // 4zcp.pdf (CDC) +6czb 2.40 2018 4.33 Kd=47uM // 6czb.pdf (UTP) +6exj 1.80 2018 4.33 Kd=47uM // 5ovc.pdf (7-mer) +6g29 1.70 2019 4.33 Kd=47uM // 6g24.pdf (EHK) +1e3v 2.00 2001 4.34 Kd=45.74uM // 1e3v.pdf (DXC) +1z6s 1.50 2005 4.34 Ki=46uM // 1z6s.pdf (AMP) +5n3v 1.12 2017 4.34 Kd=45.24uM // 5mnr.pdf (8L5) +6ajz 1.30 2019 4.34 Kd=46uM // 6ajv.pdf (LOC) +1ghv 1.85 2002 4.35 Ki=45uM // 1ghv.pdf (120) +1sv3 1.35 2004 4.35 Kd=45uM // 1sv3.pdf (ANN) +1yfz 2.20 2005 4.35 Ki=45uM // 1yfz.pdf (IMP) +4owv 1.90 2014 4.35 Ki=45uM // 4n5v.pdf (BE2) +5ka7 2.06 2017 4.35 Kd=45uM // 5k9w.pdf (OTA) +6d1a 1.25 2019 4.35 Ki=44.3uM // 6d15.pdf (TWB) +6r1a 1.54 2019 4.35 Ki=45uM // 6r0q.pdf (JP8) +1dy4 1.90 2000 4.36 Ki=44uM // 1dy4.pdf (SNP) +2ez7 2.00 2006 4.36 Kd=43.5uM // 2ez7.pdf (DHI) +4nbn 1.75 2013 4.36 Kd=44uM // 4n5d.pdf (2J7) +1td7 2.50 2004 4.37 Kd=43uM // 1td7.pdf (NFL) +4gu9 2.40 2013 4.37 Kd=43uM // 4gu6.pdf (4GU) +5oh7 1.85 2018 4.37 Ki=43uM // 5oh7.pdf (HYN) +6qi4 1.78 2019 4.37 Kd=43uM // 6qi4.pdf (FKW) +1bhf 1.80 1998 4.38 Kd=42uM // 1bhf.pdf (5-mer) +3b24 1.70 2011 4.38 Kd=0.042mM // 3b24.pdf (B2J) +3u9q 1.52 2011 4.38 Ki=41.7uM // 3u9q.pdf (DKA) +6hgj 1.83 2019 4.38 Kd=41.6uM // 6hgd.pdf (AS4) +6mla 1.58 2019 4.38 Kd=42uM // 6mku.pdf (ARG) +6o5u 1.40 2019 4.38 Kd=42uM // 6np2.pdf (KAN) +2avq 1.30 2006 4.39 Ki=41uM // 2avq.pdf (2NC) +2hjb 1.85 2007 4.39 Kd=40.3uM // 2hj4.pdf (PZM) +3djo 1.60 2009 4.39 Ki=40.8uM // 3djo.pdf (U2P) +4zt8 1.98 2015 4.39 Kd=41uM // 4zt8.pdf (CYT) +5orh 1.75 2018 4.39 Kd=41uM // 5oqu.pdf (A4N) +5zni 2.30 2019 4.39 Kd=40.3uM // 5znc.pdf (YMZ) +1p57 1.75 2004 4.40 Ki=40uM // 1p57.pdf (CR4) +2pwd 1.80 2007 4.40 Ki=40uM // 2pwd.pdf (NOJ) +3wgg 2.10 2014 4.40 Kd=39.9uM // 3wgg.pdf (8NA) +4abd 1.25 2012 4.40 Kd=40uM // 4ab8.pdf (SW2) +4dy6 2.20 2012 4.40 Kd=0.04mM // 2i2b.pdf (A22) +4omk 1.75 2015 4.40 Kd=40.10uM // 4omj.pdf (SQL) +4pp0 1.57 2014 4.40 Kd=39.9uM // 4pow.pdf (OP1) +5uv2 2.20 2017 4.40 Ki=39.5uM // 5uv1.pdf (LA6) +1no6 2.40 2003 4.41 Ki=39uM // 1no6.pdf (794) +1olu 1.90 2003 4.41 Kd=39.3uM // 1olu.pdf (TDP) +2csn 2.50 1996 4.41 Ki=39uM // 2csn.pdf (CKI) +3rsx 2.48 2011 4.41 Kd=38.8uM // 3rsv.pdf (RSV) +3uxd 1.80 2012 4.41 Ki=39.3uM // 3uxd.pdf (0CU) +4exs 2.40 2012 4.41 Ki=39.0uM // 4exs.pdf (X8Z) +4ou3 1.95 2014 4.41 Ki=38.7uM // 4ou3.pdf (6-mer) +5e74 1.78 2015 4.41 Kd=39uM // 5e73.pdf (5KH) +5ka9 2.07 2017 4.41 Kd=39uM // 5k9w.pdf (OTA) +1tjp 1.50 2005 4.42 Kd=38uM // 1tjp.pdf (HPF) +3dri 1.80 2009 4.42 Kd=37.7uM // 3drf.pdf (6-mer) +4cc5 1.88 2014 4.42 Kd=38uM // 4cc5.pdf (L5V) +4ek9 2.50 2012 4.42 Ki=38000nM // 4ek9.pdf (EP4) +4q7s 1.80 2015 4.42 Ki=38uM // 4q7p.pdf (2YU) +6h8s 1.77 2018 4.42 Kd=37.7uM // 6h8r.pdf (FSZ) +2pu2 1.86 2008 4.43 Ki=37uM // 2pu2.pdf (DK2) +2we3 2.00 2009 4.43 Kd=37uM // 2we0.pdf (DUT) +2wyf 2.40 2010 4.43 Kd=37uM // 2wyf.pdf (GLA-MBG) +3kqr 1.50 2010 4.43 Kd=36.8uM // 3kqr.pdf (OPE) +4axd 2.05 2012 4.43 Kd=37uM // 4axd.pdf (ANP) +4dsy 2.30 2012 4.43 Ki=37uM // 4dhl.pdf (0LO) +4ibf 2.29 2014 4.43 Kd=36.8uM // 4ibb.pdf (1D5) +4jpy 2.13 2013 4.43 Kd=37uM // 3tcy.pdf (PHE) +4kcx 2.00 2013 4.43 Kd=37uM // 4kcx.pdf (1QK) +4qf9 2.28 2015 4.43 Ki=37.1uM // 4qf9.pdf (35K) +4ykj 1.40 2015 4.43 Ki=37uM // 4ykj.pdf (ALA) +4zw5 1.80 2016 4.43 Ki=37uM // 4zw3.pdf (4SA) +5f2p 1.80 2016 4.43 Kd=37.5uM // 5eu1.pdf (5TY) +5g4o 1.48 2016 4.43 Kd=37uM // 5g4m.pdf (O80) +5h5f 1.70 2017 4.43 Kd=37.2uM // 5h5d.pdf (SAM) +5kad 1.90 2017 4.43 Kd=37uM // 5k9w.pdf (OTA) +2amt 2.30 2006 4.44 Kd=36uM // 2amt.pdf (1AA) +3u81 1.13 2012 4.44 Ki=36uM // 3r6t.pdf (SAH) +5azf 1.60 2015 4.44 Kd=36.1uM // 5azf.pdf (4-mer) +5d6j 2.25 2016 4.44 Kd=36uM // 5d6j.pdf (ATP) +6np4 1.15 2019 4.44 Kd=36uM // 6np2.pdf (TOY) +6ppy 2.00 2019 4.44 Ki=36uM // 6ppw.pdf (OVY) +2wbg 1.85 2009 4.45 Ki=35.2uM // 2wbg.pdf (LGS) +6q3q 2.00 2018 4.45 Kd=35.2uM // 6hpg.pdf (8-mer) +4gki 1.88 2012 4.46 Ki=34.4uM // 4ej7.pdf (0JN) +4i8n 2.50 2012 4.46 Ki=35uM // 4i8n.pdf (1CG) +5c3p 2.10 2015 4.46 Kd=34.4uM // 5c3p.pdf (AKG) +5dpx 1.85 2017 4.46 Ki=35uM // 5dpx.pdf (L3B) +5jox 1.80 2016 4.46 Kd=35uM // 5jov.pdf (EDG) +6fui 1.38 2018 4.46 Kd=35uM // 6fty.pdf (E7W) +2r2w 2.01 2007 4.47 Ki=34uM // 2r2w.pdf (4PG) +3hl5 1.80 2009 4.47 Ki=34uM // 3hl5.pdf (9JZ) +4cu8 2.50 2014 4.47 Ki=33.9uM // 4cu7.pdf (DGJ) +6d1d 1.40 2019 4.47 Ki=33.8uM // 6d15.pdf (GTV) +6d1g 1.15 2019 4.47 Ki=34.2uM // 6d15.pdf (YKG) +6f05 2.20 2018 4.47 Ki=34uM // 6ezy.pdf (GTS) +1jaq 2.40 1996 4.48 Ki=33uM // 1jaq.pdf (01S) +1qan 2.40 2000 4.48 Ki=33uM // 1qan.pdf (SAH) +2ogy 2.30 2007 4.48 Kd=33.2uM // 2e7f.pdf (C2F) +3p17 1.43 2011 4.48 Ki=33.4uM // 3p17.pdf (99P) +3t01 1.60 2011 4.48 Ki=33uM // 3t01.pdf (PPF) +4dhl 2.30 2012 4.48 Ki=33uM // 4dhl.pdf (0K7) +4oks 2.25 2014 4.48 Kd=33uM // 4ojq.pdf (2T9) +5ka1 1.84 2017 4.48 Kd=33uM // 5k9w.pdf (OTA) +5ovv 1.40 2018 4.48 Kd=33uM // 5ovc.pdf (7-mer) +5tya 1.50 2017 4.48 Kd=32.9uM // 5txy.pdf (7QS) +6d15 1.30 2019 4.48 Ki=32.9uM // 6d15.pdf (TWB) +1hi4 1.80 2001 4.49 Ki=32uM // 1hi4.pdf (A3P) +1j14 2.40 2002 4.49 Ki=32.2uM // 1j14.pdf (BEN) +1o7o 1.97 2003 4.49 Kd=0.032mM // 1o7o.pdf (UDP) +3hl8 1.55 2010 4.49 Ki=32uM // 3hl8.pdf (BBP) +3kmy 1.90 2010 4.49 Kd=32uM // 3kmx.pdf (D8Y) +4cwf 2.00 2014 4.49 Ki=32.4uM // 4cwf.pdf (H05) +5isz 2.06 2017 4.49 Kd=32uM // 5isz.pdf (9-mer) +5t19 2.10 2017 4.49 Ki=32uM // 5t19.pdf (73U) +6b7a 1.99 2017 4.49 Kd=32uM // 6b7a.pdf (CWM) +3sw8 1.70 2011 4.50 Ki=31.72uM // 3str.pdf (5LI) +5ovx 2.10 2017 4.50 Kd=31.4uM // 5ovr.pdf (AY5) +5yl2 2.09 2018 4.50 Kd=31.69uM // 5xiw.pdf (8WU) +6jag 1.85 2019 4.50 Kd=31.5uM // 6j9w.pdf (TRE) +1gi7 1.79 2002 4.51 Ki=31uM // 1gi7.pdf (120) +2r1y 1.60 2008 4.51 Kd=31uM // 2r1w.pdf (2-mer) +3aas 1.75 2010 4.51 Ki=31uM // 3aas.pdf (GUS) +3uug 1.75 2012 4.51 Kd=0.031mM // 3uug.pdf (BDP) +4abb 1.25 2012 4.51 Kd=31uM // 4ab8.pdf (K9S) +4g90 1.90 2012 4.51 Ki=30.8uM // 4g8v.pdf (0G0) +6nu1 2.25 2019 4.51 Kd=31.2uM // 6nu1.pdf (CYS) +6qlq 1.08 2019 4.51 Kd=31uM // 6qln.pdf (J4E) +1ctt 2.20 1995 4.52 Ki=30uM // 1ctt.pdf (DHZ) +1mrn 2.45 2003 4.52 Ki=30uM // 1mrn.pdf (T5A) +1z4o 1.90 2005 4.52 Ki=30uM // 1z4o.pdf (GL1) +2a4m 2.30 2005 4.52 Kd=30uM // 2a4m.pdf (TRP) +2ra6 1.50 2007 4.52 Kd=30uM // 2ra6.pdf (ETY) +2wm0 1.90 2010 4.52 Ki=30uM // 2wk2.pdf (3-mer) +3bzf 2.50 2008 4.52 Kd=30uM // 3bze.pdf (9-mer) +3gy7 1.55 2010 4.52 Kd=30uM // 3gy2.pdf (BEN) +3r6u 1.61 2011 4.52 Kd=30.5uM // 3r6u.pdf (CHT) +4gzw 2.45 2012 4.52 Kd=30.0uM // 4gzp.pdf (3-mer) +4trc 2.40 2014 4.52 Kd=30uM // 4trc.pdf (ADE) +5o1f 1.38 2018 4.52 Kd=30uM // 5o1a.pdf (9GQ) +5vh0 2.06 2018 4.52 Kd=30uM // 5vh0.pdf (8P0) +6nco 1.71 2019 4.52 Kd=30uM // 6ncn.pdf (KQP) +6p88 1.70 2019 4.52 Kd=30.2uM // 6p83.pdf (O4G) +3h30 1.56 2009 4.53 Ki=29.2uM // 2rkp.pdf (RFZ) +6i11 1.67 2019 4.53 Kd=29.3uM // 6i0z.pdf (H0H) +1amw 1.85 1998 4.54 Kd=29uM // 1amw.pdf (ADP) +1b2h 1.90 1998 4.54 Kd=29uM // 1b2h.pdf (3-mer) +1lyx 1.90 2003 4.54 Ki=0.029mM // 1lyx.pdf (PGA) +1szd 1.50 2004 4.54 Kd=29.16uM // 1szd.pdf (APR) +2zz1 1.57 2009 4.54 Ki=29uM // 2zz1.pdf (6CN) +2zz2 1.53 2009 4.54 Ki=29uM // 2zz2.pdf (6CN) +3iub 1.50 2009 4.54 Kd=29uM // 3imc.pdf (FG2) +4b76 2.14 2012 4.54 Kd=29uM // 4b6e.pdf (PW1) +5etb 1.33 2016 4.54 Kd=29uM // 5c7n.pdf (5RO) +5u0d 1.59 2017 4.54 Kd=28.6uM // 5txy.pdf (7R7) +6p5o 1.49 2019 4.54 Ki=28.6uM // 6p5o.pdf (O2Y) +6pga 2.45 2019 4.54 Kd=28.9uM // 6pg3.pdf (OGM) +6pid 1.55 2019 4.54 Kd=29.0uM // 6phr.pdf (OKS) +3b2q 2.10 2008 4.55 Kd=28uM // 3b2q.pdf (ATP) +3djv 1.60 2009 4.55 Ki=27.9uM // 3djo.pdf (C3P) +3p8p 2.50 2010 4.55 Kd=28uM // 3p8e.pdf (LN6) +3ppq 1.91 2011 4.55 Kd=28uM // 3ppo.pdf (CHT) +3rr4 1.68 2012 4.55 Ki=28.05uM // 3gev.pdf (HRD) +3suv 1.60 2012 4.55 Ki=28uM // 3sur.pdf (NOK) +4myd 1.37 2014 4.55 Kd=28uM // 4myd.pdf (164) +5c2o 2.35 2016 4.55 Kd=28.2uM // 5c2o.pdf (TTP) +5oh4 2.30 2018 4.55 Ki=28uM // 5oh4.pdf (9UZ) +5oss 1.70 2018 4.55 Kd=28.3uM // 5oss.pdf (AEZ) +6edr 2.40 2018 4.55 Ki=28.5uM // 6edr.pdf (ZNA) +6gnp 2.02 2018 4.55 Kd=28.41uM // 6gnm.pdf (F4Z) +4x3k 1.45 2015 4.56 Kd=27.7uM // 4x3k.pdf (7-mer) +5ost 2.10 2018 4.56 Kd=27.3uM // 5oss.pdf (AEZ) +4fp1 1.68 2013 4.57 Ki=0.027mM // 4fp1.pdf (BFM) +4or4 2.21 2015 4.57 Kd=26.8uM // 4or4.pdf (M7G) +4yrd 2.44 2015 4.57 Kd=27uM // 4yrd.pdf (3IT) +5ko5 1.36 2017 4.57 Kd=27uM // 5ko5.pdf (CYT) +5ovr 2.15 2017 4.57 Kd=27.2uM // 5ovr.pdf (AXK) +6np5 1.35 2019 4.57 Kd=27uM // 6np2.pdf (9CS) +4bi7 1.60 2013 4.58 Kd=26.4uM // 4bi6.pdf (PGA) +5j7q 2.05 2016 4.58 Ki=26.6uM // 5j7p.pdf (6H2) +5u0g 1.54 2017 4.58 Kd=26.2uM // 5txy.pdf (7QY) +1bma 1.80 1995 4.59 Ki=26uM // 1bma.pdf (0QH) +2ihj 2.00 2007 4.59 Ki=25.7uM // 2ihj.pdf (CSF) +2jiw 1.95 2007 4.59 Ki=26uM // 2jiw.pdf (BEU) +3hp9 1.60 2010 4.59 Ki=26uM // 3hl8.pdf (CF1) +3ujc 1.19 2011 4.59 Kd=26uM // 3uj6.pdf (PC) +4c6u 2.40 2013 4.59 Kd=25.6uM // 4c6u.pdf (TLG) +4g8y 1.80 2012 4.59 Ki=25.8uM // 4g8v.pdf (0FT) +5k9w 2.01 2017 4.59 Kd=26uM // 5k9w.pdf (OTA) +6fnq 1.75 2018 4.59 Kd=26uM // 6fnq.pdf (AVJ) +1pa9 2.00 2003 4.60 Ki=25uM // 1pa9.pdf (CSN) +1tx7 1.75 2005 4.60 Ki=25uM // 1tx7.pdf (4CM) +1u33 1.95 2004 4.60 Ki=25uM // 1u33.pdf (LM2) +1upf 2.30 1999 4.60 Ki=25uM // 1upf.pdf (URF) +2pyy 2.10 2008 4.60 Kd=25uM // 2pyy.pdf (GLU) +2v54 2.40 2008 4.60 Ki=25uM // 2v54.pdf (TYD) +2vb8 1.52 2007 4.60 Kd=25uM // 2vb8.pdf (TLM) +2vba 1.36 2007 4.60 Kd=25uM // 2vb8.pdf (P4T) +2wlz 1.82 2010 4.60 Ki=25uM // 2wk2.pdf (2-mer) +2x0y 2.25 2010 4.60 Ki=25uM // 2x0y.pdf (X0T) +3d7k 2.49 2008 4.60 Kd=25uM // 3d7k.pdf (D7K) +3vhk 2.49 2012 4.60 Ki=25uM // 3vhk.pdf (BPK) +4bc5 1.98 2012 4.60 Ki=25uM // 4bc2.pdf (5FX) +4jal 2.00 2013 4.60 Kd=25uM // 4jal.pdf (SAH) +4p58 2.06 2014 4.60 Ki=25uM // 4p58.pdf (2F6) +6n5x 2.05 2019 4.60 Kd=25uM // 6n5x.pdf (JEF) +6p87 1.90 2019 4.60 Kd=25.4uM // 6p83.pdf (O4P) +6pgb 1.73 2019 4.60 Kd=25uM // 6pg3.pdf (OJG) +6qe0 1.39 2019 4.60 Kd=25uM // 6qdx.pdf (HZ2) +2bo4 1.95 2005 4.61 Ki=24.6uM // 2bo4.pdf (FLC) +3lgs 2.20 2010 4.61 Kd=24.8uM // 3lgs.pdf (SAH) +4io4 1.94 2013 4.61 Kd=24.5uM // 4io2.pdf (SER) +4ocq 1.88 2014 4.61 Kd=24.7uM // 4ock.pdf (A2G) +5ulp 1.55 2017 4.61 Kd=24.3uM // 5ulp.pdf (KB1) +6eq1 2.10 2018 4.61 Kd=24.6uM // 6epy.pdf (STW) +1f4f 2.00 2000 4.62 Ki=24uM // 1f4f.pdf (TP3) +2a5c 2.50 2006 4.62 Kd=24uM // 2a5c.pdf (8DA) +2f6t 1.70 2005 4.62 Ki=24uM // 2f6t.pdf (1C2) +2xm2 1.95 2011 4.62 Ki=24uM // 2xm1.pdf (LOG) +3f5k 1.80 2009 4.62 Ki=0.024mM // 3aht.pdf (CE5) +3tk2 1.35 2012 4.62 Kd=24uM // 3tcy.pdf (PHE) +3u90 1.90 2012 4.62 Kd=24uM // 3u90.pdf (SDS) +3umq 2.20 2012 4.62 Kd=24.1uM // 3t2v.pdf (BUA) +4abf 1.30 2012 4.62 Kd=24uM // 4ab8.pdf (513) +4ad3 2.00 2012 4.62 Kd=24uM // 4acz.pdf (GLC-DMJ) +4ynl 2.10 2015 4.62 Kd=24uM // 4ynl.pdf (6-mer) +5jgq 1.60 2017 4.62 Kd=24uM // 5ijr.pdf (6JY) +6f1j 1.25 2018 4.62 Kd=24uM // 6f1j.pdf (EDG) +3uj9 1.24 2011 4.63 Kd=23.4uM // 3uj6.pdf (PC) +4hzm 1.45 2013 4.63 Ki=23.2uM // 4hzm.pdf (1BW) +5ji8 1.42 2016 4.63 Kd=23.4uM // 5ji8.pdf (6KT) +5n34 1.22 2017 4.63 Kd=23.27uM // 5mnr.pdf (8JQ) +4psb 1.42 2014 4.64 Kd=23uM // 4psb.pdf (GA3) +5e73 1.71 2015 4.64 Kd=23uM // 5e73.pdf (UO1) +5jhk 1.80 2017 4.64 Kd=23uM // 5ijr.pdf (6K8) +6qlu 1.10 2019 4.64 Kd=23uM // 6qln.pdf (J62) +3qtv 1.63 2012 4.65 Ki=22.5uM // 3p17.pdf (06P) +4q93 2.10 2014 4.65 Ki=22.3uM // 4q93.pdf (STL) +4w9c 2.20 2014 4.65 Kd=22.2uM // 4w9c.pdf (3JG) +6b98 1.97 2017 4.65 Ki=22.4uM // 6b96.pdf (D07) +1bzj 2.25 1999 4.66 Ki=22uM // 1bzj.pdf (PIC) +1h4w 1.70 2002 4.66 Ki=22uM // 1h4w.pdf (BEN) +1m1b 2.25 2002 4.66 Ki=22uM // 1m1b.pdf (SPV) +2ca8 2.49 2006 4.66 Kd=22uM // 2ca8.pdf (GSH) +2ha2 2.05 2006 4.66 Kd=22uM // 2h9y.pdf (SCK) +3ddf 1.20 2008 4.66 Ki=22uM // 3ddf.pdf (GB6) +3mss 1.95 2010 4.66 Kd=22uM // 3ms9.pdf (MS7) +4tt2 2.50 2014 4.66 Kd=22uM // 4tt2.pdf (6-mer) +5j1r 1.92 2017 4.66 Kd=22uM // 5ioy.pdf (6FG) +5o1d 1.36 2018 4.66 Kd=22uM // 5o1a.pdf (9GW) +6ezq 2.39 2017 4.66 Kd=22uM // 6ezq.pdf (C7K) +6g2c 1.76 2019 4.66 Kd=22uM // 6g24.pdf (EHT) +6ooy 2.50 2019 4.66 Kd=22uM // 6ooy.pdf (A7M) +6pg7 2.45 2019 4.66 Kd=22uM // 6pg3.pdf (OH4) +6qln 1.00 2019 4.66 Kd=22uM // 6qln.pdf (J5Q) +3vw1 2.21 2013 4.67 Kd=21.2uM // 3vvy.pdf (CVI) +4gkh 1.86 2012 4.67 Ki=21.5uM // 4ej7.pdf (0J9) +4nku 1.94 2013 4.67 Kd=21.3uM // 4nkt.pdf (2-mer) +5jsq 1.50 2016 4.67 Ki=21.3uM // 5jsq.pdf (6MS) +1c5p 1.43 2000 4.68 Ki=21uM // 1c5p.pdf (BAM) +1wn6 1.80 2005 4.68 Ki=21uM // 1wn6.pdf (BST) +2nsl 2.00 2007 4.68 Kd=20.9uM // 2nsh.pdf (C2R) +2uy4 1.75 2007 4.68 Ki=21uM // 2uy3.pdf (AZM) +2ypo 2.00 2013 4.68 Kd=21uM // 2ypo.pdf (PHE) +3g35 1.41 2009 4.68 Ki=0.021mM // 3g2y.pdf (F13) +4lar 2.38 2013 4.68 Kd=20.7uM // 4lar.pdf (1WE) +4ymg 1.90 2015 4.68 Kd=21uM // 4ymg.pdf (SAM) +5a5q 1.97 2015 4.68 Kd=21uM // 5a5n.pdf (6XC) +5aoj 1.47 2015 4.68 Kd=21uM // 5ab9.pdf (Y0V) +5eq1 1.55 2016 4.68 Kd=21uM // 5c7n.pdf (BEA) +5fe9 2.35 2016 4.68 Kd=20.98uM // 5fdz.pdf (5WS) +5k1d 1.94 2017 4.68 Ki=20.8uM // 5k1d.pdf (5GP) +5kab 1.97 2017 4.68 Kd=21uM // 5k9w.pdf (OTA) +6bm6 1.50 2018 4.68 Kd=20.8uM // 6bdy.pdf (SAH) +6ift 1.90 2019 4.68 Kd=21uM // 6ift.pdf (SAM) +2rio 2.40 2008 4.69 Kd=20.4uM // 2rio.pdf (ADP) +3ujd 1.50 2011 4.69 Kd=20.2uM // 3uj6.pdf (PC) +4agp 1.50 2012 4.69 Kd=20.6uM // 4agl.pdf (P51) +4mgd 1.90 2014 4.69 Kd=20.19uM // 4mg5.pdf (27N) +4tpw 1.50 2014 4.69 Kd=20.5uM // 4tpw.pdf (33R) +6mg5 1.80 2019 4.69 Kd=20.3uM // 6mg5.pdf (6ZW) +1c5n 1.50 2000 4.70 Ki=20uM // 1c5n.pdf (ESI) +1c86 2.30 2000 4.70 Ki=20uM // 1c86.pdf (OPA) +2cex 2.20 2006 4.70 Kd=20uM // 2cex.pdf (DAN) +2dw7 2.50 2006 4.70 Ki=20uM // 2dw7.pdf (SRT) +2fu8 1.80 2007 4.70 Ki=20uM // 2fu7.pdf (MCO) +2i2c 1.85 2007 4.70 Ki=0.02mM // 2i2b.pdf (DTA) +3kiv 1.80 1999 4.70 Kd=20uM // 3kiv.pdf (ACA) +3nkk 1.12 2010 4.70 Kd=20uM // 3nk8.pdf (JLZ) +3suw 1.90 2012 4.70 Ki=20uM // 3sur.pdf (GC2) +4j7d 1.25 2013 4.70 Kd=20uM // 4j7d.pdf (I31) +4j93 1.74 2013 4.70 Kd=20uM // 4j93.pdf (1JR) +4luz 1.90 2013 4.70 Kd=20uM // 4luo.pdf (1XT) +4lzr 1.85 2014 4.70 Kd=20uM // 4lys.pdf (LOC) +5h85 1.70 2017 4.70 Kd=20uM // 5eic.pdf (5XS) +5wbm 2.16 2017 4.70 Kd=20uM // 5wbm.pdf (A4G) +6fba 2.00 2018 4.70 Kd=19.9uM // 6fba.pdf (D48) +6gj6 1.76 2019 4.70 Kd=20uM // 6gj5.pdf (EZZ) +6jbe 1.75 2019 4.70 Kd=19.80uM // 6j9w.pdf (GLC) +6p86 1.80 2019 4.70 Kd=20uM // 6p83.pdf (O4S) +6r13 1.65 2019 4.70 Ki=20uM // 6r0q.pdf (JOK) +1v2t 1.90 2004 4.71 Ki=19.56uM // 1v2t.pdf (ANH) +4ljh 1.45 2013 4.71 Kd=19.4uM // 4ljh.pdf (GAL-MHD) +4yb5 2.24 2016 4.71 Kd=19.3uM // 4yb5.pdf (HIS) +5his 1.77 2016 4.71 Kd=19.6uM // 5hio.pdf (60P) +5kma 1.55 2017 4.71 Kd=19.6uM // 5kly.pdf (777) +5otc 2.20 2017 4.71 Kd=19.3uM // 5org.pdf (AQK) +6evn 1.48 2018 4.71 Kd=19.7uM // 6evm.pdf (9-mer) +6ueg 2.00 2019 4.71 Kd=19.5uM // 6uec.pdf (Q5G) +184l 1.80 1995 4.72 Kd=19uM // 184l.pdf (I4B) +1vso 1.85 2007 4.72 Ki=18.98uM // 1vso.pdf (AT1) +3ebo 1.90 2009 4.72 Ki=19.01uM // 3ebo.pdf (57D) +3f6g 2.00 2009 4.72 Ki=19uM // 3f6g.pdf (ILE) +4zw7 1.95 2016 4.72 Ki=19uM // 4zw3.pdf (4SZ) +5hjq 2.30 2016 4.72 Kd=19uM // 5hjq.pdf (I3P) +6qqw 1.80 2019 4.72 Kd=19uM // 6qqw.pdf (JDQ) +1v2o 1.62 2004 4.73 Ki=18.45uM // 1v2o.pdf (ANH) +4ayu 1.50 2013 4.73 Kd=18.6uM // 4avt.pdf (N8P) +5gmn 1.80 2017 4.73 Kd=18.8uM // 5gmm.pdf (949) +1bty 1.50 1995 4.74 Ki=18.4uM // 1bty.pdf (BEN) +1w4p 1.69 2005 4.74 Ki=18uM // 1w4p.pdf (UM3) +2e2p 2.00 2007 4.74 Ki=18uM // 2e2p.pdf (ADP) +4ih6 2.20 2013 4.74 Kd=18uM // 4ih5.pdf (1EP) +4jxs 1.90 2014 4.74 Ki=18uM // 4jxs.pdf (18U) +4kyk 2.00 2013 4.74 Ki=18uM // 4kyh.pdf (IMN) +5k03 1.81 2016 4.74 Kd=18uM // 5k03.pdf (6P4) +5ov8 1.80 2018 4.74 Kd=18uM // 5mwg.pdf (AXN) +6eq5 1.80 2018 4.74 Kd=18uM // 6eq2.pdf (AX7) +6szp 1.76 2019 4.74 Ki=18uM // 6szp.pdf (M3B) +6t1j 1.97 2019 4.74 Kd=18.1uM // 6t1i.pdf (M7T) +3nim 2.00 2010 4.75 Kd=17.7uM // 3nih.pdf (4-mer) +3vw2 2.34 2013 4.75 Kd=17.9uM // 3vvy.pdf (BER) +1q8t 2.00 2003 4.76 Kd=17.5uM // 1q8t.pdf (Y27) +3acw 1.63 2010 4.76 Ki=17.5uM // 3acw.pdf (651) +3o5n 1.83 2011 4.76 Ki=17.2uM // 3o5n.pdf (BR0) +4wop 2.39 2015 4.76 Kd=17.2uM // 4wop.pdf (CTP) +5lne 2.20 2016 4.76 Kd=17.43uM // 5lne.pdf (2-mer) +1str 1.80 1996 4.77 Kd=17uM // 1str.pdf (6-mer) +2afw 1.56 2005 4.77 Ki=17uM // 2afw.pdf (AHN) +2b4l 2.00 2006 4.77 Kd=17uM // 2b4l.pdf (BET) +3d50 1.79 2008 4.77 Ki=17uM // 3d4y.pdf (OEV) +3iqu 1.05 2010 4.77 Kd=17.0uM // 3iqj.pdf (6-mer) +3rm9 2.10 2011 4.77 Kd=17uM // 3rm4.pdf (613) +4kax 1.85 2013 4.77 Kd=17uM // 4kax.pdf (GTP) +4uoh 2.01 2014 4.77 Kd=17uM // 4uog.pdf (ADP) +5iyy 1.60 2017 4.77 Kd=17uM // 5ijr.pdf (R40) +5mkr 1.87 2017 4.77 Ki=17uM // 5mkr.pdf (TI8) +5mks 1.99 2017 4.77 Ki=17uM // 5mkr.pdf (TI8) +5o5a 1.60 2018 4.77 Kd=17uM // 5mwg.pdf (9LN) +5orj 1.99 2018 4.77 Kd=17uM // 5oqu.pdf (A4Q) +6fgg 1.10 2018 4.77 Kd=17uM // 6fg6.pdf (D9B) +6mkw 2.32 2019 4.77 Kd=17uM // 6mku.pdf (HIS) +6t1l 2.00 2019 4.77 Kd=17.1uM // 6t1i.pdf (M7N) +4ad6 1.85 2013 4.78 Kd=16.7uM // 4ad6.pdf (GSY) +6czc 2.30 2018 4.78 Kd=16.5uM // 6czc.pdf (TTP) +1oss 1.93 2003 4.79 Ki=16.4uM // 1oss.pdf (BEN) +2nsj 2.31 2007 4.79 Kd=16.3uM // 2nsh.pdf (C2R) +3eb1 2.40 2009 4.79 Ki=16.3uM // 3eax.pdf (LZQ) +5k1f 1.94 2017 4.79 Ki=16.2uM // 5k1d.pdf (IMP) +1bju 1.80 1998 4.80 Ki=16uM // 1bju.pdf (GP6) +1ghz 1.39 2002 4.80 Ki=16uM // 1ghz.pdf (120) +2nta 2.10 2007 4.80 Ki=16uM // 2nt7.pdf (521) +3bpc 1.85 2009 4.80 Kd=16uM // 3bpc.pdf (2-mer) +3dnd 2.26 2009 4.80 Ki=16uM // 3dnd.pdf (LL2) +4aq6 1.98 2013 4.80 Kd=15.8uM // 3zds.pdf (OMD) +4llp 1.75 2014 4.80 Ki=16uM // 4lkq.pdf (4ZE) +4lzs 2.20 2014 4.80 Kd=16uM // 4lys.pdf (L46) +4pb2 2.30 2014 4.80 Kd=16uM // 4pb1.pdf (5UD) +5j3l 1.66 2017 4.80 Kd=16uM // 5ioy.pdf (6FR) +5jzi 2.50 2017 4.80 Kd=16uM // 5jzi.pdf (10-mer) +6jap 1.77 2019 4.80 Kd=16.02uM // 6j9w.pdf (SUC) +4ago 1.45 2012 4.81 Kd=15.5uM // 4agl.pdf (P74) +6p84 1.70 2019 4.81 Kd=15.6uM // 6p83.pdf (O3V) +1aid 2.20 1997 4.82 Ki=15uM // 1aid.pdf (THK) +1dud 2.30 1996 4.82 Ki=15uM // 1dud.pdf (DUD) +1f8e 1.40 2001 4.82 Ki=15uM // 1f8e.pdf (49A) +1v1j 2.20 2005 4.82 Ki=15uM // 1v1j.pdf (FA3) +1xff 1.80 2004 4.82 Ki=15uM // 1xff.pdf (GLU) +1y3p 2.00 2005 4.82 Kd=15uM // 1y3p.pdf (4-mer) +2gl0 2.25 2006 4.82 Kd=15uM // 2gl0.pdf (ADN) +2gzl 2.50 2006 4.82 Kd=15uM // 2gzl.pdf (2AA) +2pwg 2.20 2007 4.82 Ki=15uM // 2pwd.pdf (CTS) +2ypi 2.50 1991 4.82 Ki=15uM // 2ypi.pdf (PGA) +3kmx 1.70 2010 4.82 Kd=15uM // 3kmx.pdf (G00) +3r88 1.73 2012 4.82 Ki=15uM // 3qqs.pdf (14F) +3vd4 2.00 2012 4.82 Ki=0.015mM // 3vd4.pdf (IPT) +4ciw 2.20 2014 4.82 Ki=15.0uM // 4civ.pdf (XH2) +4fys 2.01 2012 4.82 Kd=15uM // 4fyr.pdf (6-mer) +4ih3 2.49 2014 4.82 Ki=15.2uM // 4ih3.pdf (PDC) +4io6 1.60 2013 4.82 Kd=15.1uM // 4io2.pdf (MET) +4kwf 2.31 2014 4.82 Ki=15uM // 4kwf.pdf (3AK) +4rlu 2.20 2015 4.82 Kd=15.2uM // 4rlj.pdf (HCC) +5ewa 2.30 2016 4.82 Ki=15uM // 5ev8.pdf (9BZ) +6aox 2.10 2018 4.82 Kd=15uM // 6aox.pdf (TF0) +6d17 1.45 2019 4.82 Ki=15.3uM // 6d15.pdf (VKE) +6h2t 1.67 2018 4.82 Kd=15.2uM // 6h1u.pdf (GLU) +6qlr 0.97 2019 4.82 Kd=15uM // 6qln.pdf (J4N) +5efa 1.90 2015 4.83 Kd=14.7uM // 5efa.pdf (MGT) +3vvy 1.63 2013 4.84 Kd=14.6uM // 3vvy.pdf (ET) +4kif 2.50 2014 4.84 Kd=14.6uM // 4kib.pdf (PPY) +4uof 2.10 2014 4.84 Kd=14.6uM // 4uof.pdf (DAT) +5d1r 2.00 2015 4.84 Kd=14.4uM // 5d1r.pdf (56S) +6jfk 2.00 2019 4.84 Kd=14.4uM // 6jfk.pdf (GDP) +186l 1.80 1995 4.85 Kd=14uM // 186l.pdf (N4B) +1c83 1.80 2000 4.85 Ki=14uM // 1c83.pdf (OAI) +1ecv 1.95 2000 4.85 Ki=14uM // 1ecv.pdf (878) +1n51 2.30 2003 4.85 Ki=14uM // 1n51.pdf (4-mer) +1qji 2.14 2000 4.85 Ki=14uM // 1qji.pdf (PKF) +1xgi 1.96 2005 4.85 Ki=14uM // 1xgi.pdf (NST) +2qwd 2.00 1998 4.85 Ki=14uM // 2qwd.pdf (4AM) +2r9x 1.90 2008 4.85 Ki=14uM // 2pu2.pdf (WH6) +2w4x 2.42 2009 4.85 Kd=14uM // 2w4x.pdf (STZ) +3cj2 1.75 2008 4.85 Kd=14uM // 3ciz.pdf (SX3) +3f70 2.10 2009 4.85 Kd=14uM // 3f70.pdf (MLZ) +3ohi 2.30 2011 4.85 Ki=14uM // 3ohi.pdf (HDX) +3ru1 2.30 2011 4.85 Kd=14.2uM // 3rsv.pdf (3RU) +3zyf 1.94 2011 4.85 Kd=14.1uM // 3zyb.pdf (147) +4hpi 1.19 2013 4.85 Kd=14.2uM // 4hp0.pdf (3-mer) +4iic 1.90 2013 4.85 Ki=14uM // 4iic.pdf (IFM) +4j7e 1.63 2013 4.85 Kd=14uM // 4j7e.pdf (I29) +4ovh 2.25 2014 4.85 Kd=14uM // 4ovf.pdf (2VE) +4q87 1.55 2015 4.85 Ki=14uM // 4q7p.pdf (4FH) +5efc 1.90 2015 4.85 Kd=14.1uM // 5efa.pdf (GTP) +5ewk 1.60 2016 4.85 Kd=14uM // 5ewk.pdf (P34) +5jsg 2.50 2017 4.85 Kd=14.2uM // 5jsg.pdf (6P9) +5o1h 1.32 2018 4.85 Kd=14uM // 5o1a.pdf (9GN) +6gga 1.55 2019 4.85 Kd=14.2uM // 6gga.pdf (EY2) +2brb 2.10 2005 4.86 Ki=13.7uM // 2brb.pdf (PFQ) +5yfs 2.30 2018 4.86 Kd=13.8uM // 5yfj.pdf (RI2) +6jao 1.77 2019 4.86 Kd=13.8uM // 6j9w.pdf (PAL) +4ipj 2.15 2013 4.87 Kd=13.5uM // 4ipi.pdf (LMR) +4q0k 1.34 2014 4.87 Kd=13.4uM // 4psb.pdf (GA3) +4rlw 2.20 2015 4.87 Kd=13.4uM // 4rlj.pdf (BUN) +4rra 1.70 2015 4.87 Kd=13.4uM // 4rr6.pdf (A3T) +3exh 2.44 2008 4.88 Kd=13.1uM // 3exe.pdf (TPP) +3lp4 1.90 2010 4.88 Kd=13.1uM // 3lp4.pdf (LYS) +3pju 2.50 2011 4.88 Kd=13.1uM // 3pjt.pdf (C2E) +5nwe 2.00 2018 4.88 Kd=13200nM // 5nwe.pdf (G39) +6jon 2.34 2019 4.88 Kd=13.2uM // 6jon.pdf (DTP) +1p1q 2.00 2003 4.89 Kd=12.8uM // 1p1q.pdf (AMQ) +2aoc 1.30 2006 4.89 Ki=13.0uM // 2aoc.pdf (2NC) +2j77 2.10 2006 4.89 Kd=12.9uM // 2j77.pdf (NOJ) +2vo5 2.30 2008 4.89 Ki=13uM // 2vjx.pdf (VBZ) +3d4z 1.39 2008 4.89 Ki=13uM // 3d4y.pdf (GIM) +3juk 2.30 2010 4.89 Kd=12.9uM // 3juk.pdf (UPG) +3m8u 1.85 2010 4.89 Kd=12.9uM // 3m8u.pdf (GDS) +4l9i 2.32 2014 4.89 Kd=13uM // 4l9i.pdf (8PR) +4pnu 1.90 2014 4.89 Kd=13uM // 4ovf.pdf (2VD) +5hbn 1.60 2016 4.89 Kd=12.9uM // 5hbn.pdf (RPI) +5ii2 2.10 2016 4.89 Kd=12.9uM // 5hrv.pdf (LU2) +5ipc 1.30 2017 4.89 Kd=13uM // 5ipc.pdf (6CE) +5j7w 2.50 2016 4.89 Ki=13uM // 4o7u.pdf (MTX) +5l3a 1.98 2016 4.89 Kd=13uM // 5l3a.pdf (6DP) +5o9o 1.90 2018 4.89 Kd=13.00uM // 5o9o.pdf (9PB) +5oha 1.55 2018 4.89 Kd=13uM // 5oha.pdf (9UW) +5z7b 2.10 2018 4.89 Kd=13uM // 5z7b.pdf (VNL) +6i5g 2.00 2019 4.89 Ki=13.03uM // 6i5g.pdf (PTG) +6jdl 2.25 2019 4.89 Kd=13uM // 6j7e.pdf (AGS) +6qrc 1.73 2019 4.89 Kd=13uM // 6qrc.pdf (JFE) +3cf8 2.40 2008 4.90 Ki=12.7uM // 3cf8.pdf (QUE) +1km3 1.50 2002 4.91 Ki=12.4uM // 1km3.pdf (UP6) +5l8a 1.57 2017 4.91 Ki=12.3uM // 5l87.pdf (6RB) +6dgr 2.15 2019 4.91 Kd=12.3uM // 6dgl.pdf (GDY) +1bzc 2.35 1999 4.92 Ki=12uM // 1bzc.pdf (TPI) +1e1v 1.95 2001 4.92 Ki=12uM // 1e1v.pdf (CMG) +1jqy 2.14 2002 4.92 Ki=12uM // 1jqy.pdf (A32) +2haw 1.75 2006 4.92 Kd=12uM // 2haw.pdf (2PN) +3eax 1.90 2009 4.92 Ki=12uM // 3eax.pdf (LZP) +3rv8 2.29 2012 4.92 Ki=12uM // 3rv6.pdf (RVC/VCE) +4j47 1.35 2013 4.92 Ki=12.02uM // 4j44.pdf (4-mer) +5d3t 1.93 2016 4.92 Kd=12uM // 5d24.pdf (56Y) +5evk 1.63 2016 4.92 Ki=12uM // 5ev8.pdf (3C7) +5otr 1.52 2018 4.92 Kd=12uM // 5oqu.pdf (AU8) +6dq4 1.39 2018 4.92 Kd=12uM // 6dq4.pdf (K0I) +6j0o 1.80 2019 4.92 Kd=11.9uM // 6j0o.pdf (XAF) +6pg9 1.75 2019 4.92 Kd=12uM // 6pg3.pdf (OH1) +6qqv 1.71 2019 4.92 Kd=12uM // 6qqv.pdf (JEW) +6r11 1.75 2019 4.92 Ki=12uM // 6r0q.pdf (JOB) +6r18 1.35 2019 4.92 Ki=12uM // 6r0q.pdf (JOQ) +3uxk 2.20 2012 4.93 Ki=11.7uM // 3uxk.pdf (BHO) +4ido 2.09 2013 4.93 Kd=11.63uM // 4idn.pdf (GDP) +1e2k 1.70 2000 4.94 Ki=11.4uM // 1e2k.pdf (TMC) +2gss 1.90 1997 4.94 Ki=11.5uM // 2gss.pdf (EAA) +2vo4 1.75 2008 4.94 Kd=11.6uM // 2vo4.pdf (4NM) +2vpe 1.70 2008 4.94 Kd=11.4uM // 2vp7.pdf (9-mer) +4dmw 2.50 2012 4.94 Kd=11.4uM // 4dmw.pdf (UDP) +4ts1 2.50 1989 4.94 Kd=11.6uM // 4ts1.pdf (TYR) +6hmg 1.27 2018 4.94 Kd=11.5uM // 6hmg.pdf (2-mer) +1jn4 1.80 2003 4.95 Ki=11.3uM // 1jn4.pdf (139) +2x95 1.96 2010 4.95 Ki=11.3uM // 2x8y.pdf (X95) +4bup 2.17 2013 4.95 Kd=11.2uM // 4au7.pdf (SAM) +5yz2 1.75 2018 4.95 Kd=11.3uM // 5yz2.pdf (AMP) +1dar 2.40 1996 4.96 Kd=11uM // 1dar.pdf (GDP) +1elr 1.90 2000 4.96 Kd=11uM // 1elr.pdf (6-mer) +1o5g 1.75 2004 4.96 Ki=11uM // 1o5g.pdf (CR9) +1tsy 2.20 1996 4.96 Kd=11.0uM // 1tsy.pdf (UMP) +1uz8 1.80 2004 4.96 Kd=11uM // 1uz8.pdf (3-mer) +2vjx 1.85 2008 4.96 Ki=11uM // 2vjx.pdf (IFL) +2w67 2.25 2009 4.96 Ki=11uM // 2w66.pdf (F34) +3bxg 1.80 2008 4.96 Kd=10.98uM // 2okg.pdf (BG6) +3veh 2.00 2012 4.96 Ki=11uM // 3rv6.pdf (0GA) +3zsq 1.70 2012 4.96 Kd=10.9uM // 3zcm.pdf (O4N) +4jsa 1.50 2013 4.96 Ki=11uM // 4js6.pdf (FB2) +4rlt 2.05 2015 4.96 Kd=10.9uM // 4rlj.pdf (FSE) +5ioz 2.02 2017 4.96 Kd=11uM // 5ioy.pdf (6C4) +6gjw 1.90 2019 4.96 Kd=11uM // 6gjw.pdf (F2H) +6pg5 1.99 2019 4.96 Kd=11uM // 6pg3.pdf (OHV) +6pia 1.75 2019 4.96 Kd=11.0uM // 6phr.pdf (XS6) +6r0v 1.60 2019 4.96 Ki=11uM // 6r0q.pdf (JO2) +3qbc 1.65 2012 4.97 Kd=10.8uM // 3qbc.pdf (B55) +4e3g 1.55 2012 4.97 Ki=10.6uM // 4e3d.pdf (PHB) +4in9 1.55 2013 4.97 Ki=10.7uM // 4in9.pdf (4-mer) +6arm 1.50 2018 4.97 Kd=10.6uM // 6aox.pdf (145) +2w47 1.40 2009 4.98 Kd=10.5uM // 2vzq.pdf (UNF) +4re2 2.00 2015 4.98 Ki=10.4uM // 4re2.pdf (MVL) +6jof 2.20 2019 4.98 Kd=10.4uM // 5zhj.pdf (BWR) +4w9d 2.20 2014 4.99 Kd=10.2uM // 4w9c.pdf (3JK) +5gj9 2.10 2017 4.99 Kd=10.2uM // 5gj9.pdf (VGL) +6gnw 1.75 2018 4.99 Kd=10.20uM // 6gnm.pdf (F52) +6p85 1.90 2019 4.99 Kd=10.3uM // 6p83.pdf (O4V) +1c84 2.35 2000 5.00 Ki=9.9uM // 1c84.pdf (761) +1hlk 2.50 2001 5.00 Ki=10uM // 1hlk.pdf (113) +1nc3 2.20 2003 5.00 Ki=10uM // 1nc3.pdf (FMC) +1o35 1.41 2003 5.00 Ki=10uM // 1o35.pdf (802) +1ql7 2.10 2000 5.00 Kd=10uM // 1ql7.pdf (ZEN) +2oiq 2.07 2007 5.00 Kd=10uM // 2oiq.pdf (STI) +2oym 1.86 2007 5.00 Ki=10uM // 2oyk.pdf (MNI) +2vxn 0.82 2009 5.00 Kd=10uM // 2vxn.pdf (PGH) +3cfn 1.87 2009 5.00 Kd=10uM // 3cfn.pdf (2AN) +3gbe 1.70 2009 5.00 Ki=10uM // 3gbd.pdf (NOJ) +3k02 1.55 2010 5.00 Kd=10.0uM // 3jyr.pdf (TXT) +3p9m 2.00 2011 5.00 Kd=10uM // 3p9l.pdf (8-mer) +4czs 1.73 2015 5.00 Kd=10.0uM // 4czs.pdf (5-mer) +4u6c 1.91 2015 5.00 Ki=9.9uM // 4u1b.pdf (Q06) +4xoe 2.40 2016 5.00 Kd=9.9uM // 4xo8.pdf (KGM) +4xxh 2.40 2015 5.00 Kd=10uM // 1byk.pdf (T6P) +5evb 1.84 2016 5.00 Ki=10uM // 5ev8.pdf (3R9) +5evd 1.80 2016 5.00 Ki=10uM // 5ev8.pdf (VC2) +5itp 1.85 2016 5.00 Kd=9.9uM // 5ito.pdf (6DB) +5x54 2.30 2017 5.00 Kd=10uM // 5x54.pdf (5-mer) +5yft 2.21 2018 5.00 Kd=10uM // 5yfj.pdf (RI2) +1ppi 2.20 1995 5.01 Ki=9.7uM // 1ppi.pdf (4-mer) +2glp 2.42 2007 5.01 Ki=9.7uM // 2gll.pdf (BDE) +4agq 1.42 2012 5.01 Kd=9.7uM // 4agl.pdf (P96) +5oa2 2.15 2018 5.01 Kd=9.80uM // 5o9o.pdf (9PW) +6g2e 1.85 2019 5.01 Kd=9.7uM // 6g24.pdf (EHH) +6p89 1.40 2019 5.01 Kd=9.77uM // 6p83.pdf (O4A) +2d0k 1.90 2006 5.02 Kd=9.51uM // 2d0k.pdf (FOL) +2xbp 1.20 2010 5.02 Kd=9.6uM // 2xbp.pdf (ATP) +3bgc 1.80 2008 5.02 Ki=9.6uM // 3bgb.pdf (LJH) +3usx 2.28 2012 5.02 Kd=9.53uM // 3t2v.pdf (MYR) +4u70 1.60 2015 5.02 Ki=9.5uM // 4u1b.pdf (Q04) +4w9l 2.20 2014 5.02 Kd=9.52uM // 4w9c.pdf (3JJ) +6hgf 1.65 2019 5.02 Kd=9.6uM // 6hgd.pdf (HCY) +1i1e 2.50 2001 5.03 Kd=9.4uM // 1i1e.pdf (DM2) +4io5 1.72 2013 5.03 Kd=9.27uM // 4io2.pdf (ALA) +4np9 1.92 2013 5.03 Kd=9.4uM // 4np9.pdf (I3P) +5mrm 1.80 2017 5.03 Kd=9.3uM // 5mrm.pdf (Q9T) +5n3y 1.34 2017 5.03 Kd=9.32uM // 5mnr.pdf (8L2) +1mfa 1.70 1994 5.04 Kd=9.1uM // 1mfa.pdf (3-mer) +3tz0 2.50 2012 5.04 Kd=9.2uM // 3tz0.pdf (03H) +4jym 1.35 2013 5.04 Kd=9.05uM // 4jym.pdf (KKN) +4lk7 1.76 2013 5.04 Kd=9.1uM // 4ljh.pdf (2-mer) +5d3n 2.15 2016 5.04 Kd=9.2uM // 5d24.pdf (L40) +5f25 1.68 2016 5.04 Kd=9.1uM // 5eu1.pdf (5TU) +5lyn 2.00 2017 5.04 Kd=9.04uM // 5lyn.pdf (7-mer) +5ovp 1.50 2018 5.04 Kd=9.1uM // 5ovc.pdf (7-mer) +6ajv 1.45 2019 5.04 Kd=9.1uM // 6ajv.pdf (HCC) +6j7e 2.40 2019 5.04 Kd=9.2uM // 6j7e.pdf (AGS) +1dgm 1.80 2000 5.05 Ki=8.9uM // 1dgm.pdf (ADN) +1fkw 2.40 1996 5.05 Ki=9uM // 1fkw.pdf (PUR) +1qxk 2.30 2003 5.05 Ki=9.0uM // 1qxk.pdf (429) +3aau 1.80 2010 5.05 Ki=9.0uM // 3aas.pdf (GZC) +3s76 1.60 2011 5.05 Kd=9000nM // 3s71.pdf (EVH) +4euo 1.28 2012 5.05 Kd=9uM // 4euo.pdf (ABU) +4oct 2.28 2014 5.05 Kd=9uM // 4o61.pdf (AKG) +4rqv 1.50 2014 5.05 Kd=9uM // 4rqk.pdf (R2S) +4yzu 1.41 2015 5.05 Ki=9uM // 4yzu.pdf (4K6) +5i3a 2.20 2016 5.05 Kd=9uM // 5i38.pdf (HQE) +6d50 2.50 2018 5.05 Kd=9uM // 6d41.pdf (GCB) +6exi 1.92 2018 5.05 Kd=9uM // 6exi.pdf (ADN) +6kjd 2.30 2019 5.05 Kd=8.9uM // 6kjd.pdf (LVA) +6mlg 1.89 2019 5.05 Kd=9uM // 6mku.pdf (ARG) +2v77 1.60 2008 5.06 Ki=8.7uM // 2v77.pdf (PAY) +2yge 1.96 2011 5.06 Kd=8.62uM // 2yga.pdf (GDM) +3f68 1.75 2009 5.06 Ki=8.7uM // 2zc9.pdf (91U) +4h7q 2.10 2013 5.06 Kd=8.8uM // 4h7q.pdf (COI) +5a2i 1.88 2015 5.06 Kd=8.8uM // 5a2i.pdf (6-mer) +5c1w 1.70 2015 5.06 Ki=8.7uM // 5c1w.pdf (4XS) +6qlo 1.18 2019 5.06 Kd=8.8uM // 6qln.pdf (J5E) +2c3l 2.35 2005 5.07 Ki=8.58uM // 2c3l.pdf (IDZ) +2xm1 2.00 2011 5.07 Kd=8.5uM // 2xm1.pdf (LTM) +2yfa 1.80 2012 5.07 Kd=8.5uM // 2yfa.pdf (LMR) +3juo 2.20 2009 5.07 Kd=8.55uM // 3jum.pdf (AJD) +5hwv 1.65 2016 5.07 Kd=8.5uM // 5hwv.pdf (MBN) +5u12 1.84 2017 5.07 Kd=8.5uM // 5u0v.pdf (5RU) +6j9y 1.63 2019 5.07 Kd=8.54uM // 6j9w.pdf (MAL) +6jtc 2.39 2019 5.07 Ki=8.45uM // 6jtb.pdf (C8O) +6n0k 1.46 2019 5.07 Kd=8.6uM // 6n0k.pdf (K8M) +6qr1 1.67 2019 5.07 Kd=8.5uM // 6qr1.pdf (JFT) +6r4k 2.13 2019 5.07 Ki=8.5uM // 6qwi.pdf (JSK) +1enu 1.95 2000 5.08 Ki=8.3uM // 1enu.pdf (APZ) +1gfy 2.13 2000 5.08 Ki=8.32uM // 1gfy.pdf (COL) +2qtg 1.84 2008 5.08 Ki=8.3uM // 2qtg.pdf (MTH) +3tb6 2.21 2012 5.08 Kd=8.4uM // 3tb6.pdf (ARB) +4oiv 1.70 2015 5.08 Kd=8.29uM // 4oiv.pdf (XX9) +5n2t 1.38 2017 5.08 Kd=8.40uM // 5mnr.pdf (8KK) +6d16 1.40 2019 5.08 Ki=8.4uM // 6d15.pdf (FUJ) +1m48 1.95 2002 5.09 Kd=8.2uM // 1m48.pdf (FRG) +1nw7 2.10 2003 5.09 Kd=8.1uM // 1nw7.pdf (SAH) +2ygf 2.00 2011 5.09 Kd=8.06uM // 2yga.pdf (GDM) +5fhm 1.55 2016 5.09 Ki=8.15uM // 5fhm.pdf (5XP) +5o9p 1.75 2018 5.09 Kd=8.06uM // 5o9o.pdf (9P8) +6n3x 1.10 2019 5.09 Kd=8.09uM // 6n3v.pdf (KBD) +1ez9 1.90 2002 5.10 Kd=8uM // 1ez9.pdf (4-mer) +1kmy 2.00 2002 5.10 Kd=8uM // 1kmy.pdf (BPY) +1od8 1.05 2003 5.10 Ki=8uM // 1od8.pdf (XDL-XYP) +1onz 2.40 2003 5.10 Kd=8uM // 1onz.pdf (968) +1v0k 1.03 2004 5.10 Ki=8uM // 1v0k.pdf (XDN-XYP) +1w7g 1.65 2006 5.10 Ki=8uM // 1w7g.pdf (MIU) +2r9w 1.80 2008 5.10 Ki=8uM // 2pu2.pdf (23C) +3gy4 1.55 2010 5.10 Kd=8uM // 3gy2.pdf (PBZ) +3p4v 2.00 2011 5.10 Ki=8uM // 3nb5.pdf (PMX) +4dcs 2.25 2012 5.10 Kd=8.0uM // 4dcs.pdf (GDP) +5d3h 1.70 2016 5.10 Kd=7.9uM // 5d24.pdf (57G) +6ce6 1.60 2018 5.10 Kd=8uM // 6ce6.pdf (EYP) +6md6 1.68 2019 5.10 Kd=8uM // 6md6.pdf (JSV) +6s56 2.01 2019 5.10 Kd=8uM // 6s55.pdf (KVZ) +6s57 1.82 2019 5.10 Kd=8uM // 6s55.pdf (KVT) +1k4h 1.80 2002 5.11 Ki=7.7uM // 1k4h.pdf (APQ) +1yp9 2.10 2006 5.11 Ki=7700nM // 1yp9.pdf (UIZ) +3k4d 2.39 2010 5.11 Ki=7750nM // 3k4d.pdf (EVA) +3ozj 2.10 2011 5.11 Kd=7.7uM // 3ozj.pdf (BGV) +4qfl 1.75 2015 5.11 Kd=7.7uM // 4qfl.pdf (2-mer) +5kej 2.35 2017 5.11 Kd=7.8uM // 5g5f.pdf (GTX) +5u0e 1.27 2017 5.11 Kd=7.7uM // 5txy.pdf (7R4) +6jdi 1.95 2019 5.11 Kd=7.8uM // 6j7e.pdf (AGS) +1qaw 2.50 1999 5.12 Kd=7.5uM // 1qaw.pdf (TRP) +1uv6 2.50 2004 5.12 Kd=7575nM // 1uv6.pdf (CCE) +2web 1.50 1998 5.12 Ki=7.6uM // 2web.pdf (PP4) +3zso 1.75 2012 5.12 Kd=7.6uM // 3zcm.pdf (O2N) +4f1l 1.90 2012 5.12 Kd=7.6uM // 4f0e.pdf (0RY) +4h81 2.05 2013 5.12 Kd=7.5uM // 4h81.pdf (WJ2) +5f74 2.35 2016 5.12 Kd=7.6uM // 5f74.pdf (AMP) +6i13 1.79 2019 5.12 Kd=7.6uM // 6i0z.pdf (H0Q) +6n95 1.80 2019 5.12 Ki=7.5uM // 6n95.pdf (YXS) +6qe5 1.61 2019 5.12 Kd=7.5uM // 6qdx.pdf (SAH) +3s9e 1.60 2011 5.13 Ki=7.43uM // 3s9e.pdf (GLU) +5d3p 1.95 2016 5.13 Kd=7.4uM // 5d24.pdf (57E) +6f9u 1.90 2018 5.13 Ki=7.4uM // 6f9r.pdf (D0W) +6j9w 1.80 2019 5.13 Kd=7.46uM // 6j9w.pdf (TRE) +6st0 1.50 2019 5.13 Kd=7463nM // 6ssy.pdf (LUQ) +1y3x 1.70 2005 5.14 Ki=7315nM // 1y3x.pdf (UIB) +2br1 2.00 2005 5.14 Ki=7.2uM // 2br1.pdf (PFP) +2yaz 2.40 2011 5.14 Kd=7.3uM // 2yay.pdf (UMP) +3tao 1.45 2011 5.14 Kd=7.28uM // 3tao.pdf (PGH) +4ejl 2.44 2013 5.14 Kd=7.2uM // 4ej8.pdf (IOP) +5kva 1.83 2016 5.14 Kd=7.32uM // 5kva.pdf (SAM) +6dak 1.60 2018 5.14 Ki=7.21uM // 6d9x.pdf (G1Y) +1jcx 1.80 2002 5.15 Ki=7.0uM // 1jcx.pdf (PAI) +1jvu 1.78 2002 5.15 Ki=7uM // 1jvu.pdf (C2P) +1o0m 1.50 2003 5.15 Ki=7.1uM // 1o0m.pdf (U2P) +1pb8 1.45 2003 5.15 Ki=7.02uM // 1pb8.pdf (DSN) +1qk3 1.65 1999 5.15 Kd=7.1uM // 1qk3.pdf (5GP) +1s38 1.81 2004 5.15 Ki=7.0uM // 1s38.pdf (MAQ) +1thz 1.80 2004 5.15 Ki=7.1uM // 1thz.pdf (326) +2afx 1.64 2005 5.15 Ki=7.1uM // 2afx.pdf (1BN) +3ozr 1.73 2011 5.15 Ki=7022nM // 3nw9.pdf (OZR) +4h85 2.10 2013 5.15 Kd=7.0uM // 4h85.pdf (HRI) +4jpx 1.55 2013 5.15 Kd=7.0uM // 3tcy.pdf (PHE) +4qrh 1.65 2015 5.15 Ki=7.0uM // 4qrh.pdf (0O2) +6aro 1.20 2018 5.15 Kd=7.1uM // 6aox.pdf (BS7) +6nu5 1.60 2019 5.15 Kd=7.04uM // 6nu1.pdf (CYS) +3b27 1.50 2011 5.16 Kd=6.9uM // 3b24.pdf (B2T) +5ufc 1.89 2017 5.16 Kd=6.9uM // 5ufc.pdf (3-mer) +6mjf 2.20 2018 5.16 Kd=6.88uM // 6mjf.pdf (SAH) +6om8 2.45 2019 5.16 Ki=6.9uM // 6om8.pdf (UDX) +2zfp 2.25 2008 5.17 Ki=6.8uM // 2zc9.pdf (19U) +3b7j 2.40 2008 5.17 Ki=6.8uM // 3b7j.pdf (JUG) +4gkm 1.67 2013 5.17 Ki=6.8uM // 4giu.pdf (683) +5ahw 2.15 2015 5.17 Kd=6.82uM // 5ahw.pdf (CMP) +5aut 1.70 2015 5.17 Kd=6.7uM // 5aut.pdf (2AN) +5ohy 1.77 2018 5.17 Kd=6.8uM // 5ohs.pdf (9VH) +6cbf 2.30 2018 5.17 Ki=6.8uM // 6cb5.pdf (EWD) +6g2f 1.74 2019 5.17 Kd=6.8uM // 6g24.pdf (EHW) +6qqq 1.85 2019 5.17 Kd=6.7uM // 6qqq.pdf (JDE) +1ft7 2.20 2000 5.18 Ki=6.6uM // 1ft7.pdf (PLU) +3w37 1.70 2013 5.18 Ki=6.68uM // 3w37.pdf (ACR) +4duh 1.50 2012 5.18 Kd=6.6uM // 4duh.pdf (RLI) +4iif 2.45 2013 5.18 Ki=6.6uM // 4iic.pdf (CTS) +4u73 1.80 2015 5.18 Ki=6.6uM // 4u1b.pdf (Q02) +1ocq 1.08 2003 5.19 Ki=6.5uM // 1ocq.pdf (IFM-BGC) +1ogg 1.97 2004 5.19 Ki=6.4uM // 1ogg.pdf (3-mer) +1oxr 1.93 2004 5.19 Kd=6.4uM // 1oxr.pdf (AIN) +1rnt 1.90 1987 5.19 Kd=6.5uM // 1rnt.pdf (2GP) +2qdt 2.00 2007 5.19 Ki=6.5uM // 2qds.pdf (I38) +4ezz 2.05 2013 5.19 Kd=6.4uM // 4ezo.pdf (7-mer) +5otz 1.46 2018 5.19 Kd=6.5uM // 5oqu.pdf (AUT) +6arn 1.25 2018 5.19 Kd=6.5uM // 6aox.pdf (BQY) +3ov1 1.60 2011 5.20 Kd=6.25uM // 3ov1.pdf (5-mer) +3uu1 1.82 2012 5.20 Ki=6.3uM // 3qqs.pdf (14B) +4a6s 2.15 2012 5.20 Kd=6.3uM // 4a6s.pdf (GS9) +4ezr 1.90 2013 5.20 Kd=6.3uM // 4ezo.pdf (8-mer) +1nw5 2.05 2003 5.21 Kd=6.1uM // 1nw5.pdf (SAM) +1o2r 1.45 2003 5.21 Ki=6.1uM // 1o2r.pdf (CR9) +4cwo 2.31 2014 5.21 Ki=6.1uM // 4cwf.pdf (T62) +4few 1.98 2012 5.21 Ki=6.2uM // 4ej7.pdf (PP2) +4je8 2.40 2014 5.21 Kd=6100nM // 4je7.pdf (3-mer) +4m0r 1.96 2014 5.21 Ki=6.2uM // 4giu.pdf (644) +5o9q 1.40 2018 5.21 Kd=6.2uM // 5o9o.pdf (9PH) +5ty9 1.53 2017 5.21 Kd=6.1uM // 5txy.pdf (7QV) +5zyg 1.80 2019 5.21 Kd=6.2uM // 5zyg.pdf (9N3) +6iht 1.57 2019 5.21 Kd=6.2uM // 6iht.pdf (3-mer) +6t1m 1.85 2019 5.21 Kd=6.1uM // 6t1i.pdf (M8K) +1bq4 2.50 1998 5.22 Ki=6uM // 1bq4.pdf (BHC) +1j17 2.00 2002 5.22 Ki=6.05uM // 1j17.pdf (ZEN) +1o5c 1.63 2004 5.22 Ki=6.0uM // 1o5c.pdf (CR9) +1ucn 2.00 2003 5.22 Kd=6.0uM // 1ucn.pdf (ADP) +1w4o 1.60 2005 5.22 Ki=6uM // 1w4o.pdf (UA3) +1zea 1.78 2006 5.22 Kd=6uM // 1zea.pdf (9-mer) +2gz2 2.10 2006 5.22 Kd=6.0uM // 2gz2.pdf (A2P) +2hxm 1.30 2006 5.22 Ki=6uM // 2hxm.pdf (302) +2wzm 1.64 2010 5.22 Ki=6.0uM // 2wzm.pdf (NA7) +2zxd 2.15 2009 5.22 Ki=6.0uM // 2zwz.pdf (ZXD) +3dne 2.00 2009 5.22 Ki=6uM // 3dnd.pdf (LL1) +3iof 1.44 2010 5.22 Ki=6uM // 2wrs.pdf (IFS) +3lq2 1.96 2010 5.22 Kd=5.97uM // 3lpl.pdf (TDP) +3ms9 1.80 2010 5.22 Kd=6uM // 3ms9.pdf (MS9) +3n1c 2.00 2010 5.22 Kd=6uM // 3n1c.pdf (F6P) +3ppp 2.40 2011 5.22 Kd=6uM // 3ppo.pdf (BET) +3q71 2.20 2011 5.22 Kd=6.0uM // 3q6z.pdf (AR6) +3qxt 1.70 2011 5.22 Kd=6uM // 3qxt.pdf (MTX) +4lrr 2.41 2013 5.22 Ki=6uM // 4lrr.pdf (CF9) +4u71 1.80 2015 5.22 Ki=6.0uM // 4u1b.pdf (Q03) +5ev8 2.30 2016 5.22 Ki=6uM // 5ev8.pdf (3R9) +5ja0 1.90 2017 5.22 Kd=6uM // 5ja0.pdf (FPP) +1b4z 1.75 1999 5.23 Kd=5900nM // 1b4z.pdf (3-mer) +1ndw 2.00 2003 5.23 Ki=5900nM // 1ndw.pdf (FR2) +2q38 1.95 2007 5.23 Ki=5950nM // 2q38.pdf (LSA) +6bhv 2.30 2018 5.23 Kd=5.87uM // 6bhv.pdf (DQV) +6jam 1.63 2019 5.23 Kd=5.95uM // 6j9w.pdf (TRE) +6pu3 1.80 2019 5.23 Kd=5.85uM // 6ofq.pdf (4-mer) +1fh7 1.82 2000 5.24 Ki=5.8uM // 1fh7.pdf (2-mer) +1q8w 2.20 2003 5.24 Kd=5.7uM // 1q8w.pdf (M77) +1s89 2.22 2004 5.24 Ki=5.8uM // 1s89.pdf (PGA) +2jfz 1.86 2007 5.24 Ki=5.8uM // 2jfn.pdf (003) +3pb8 1.13 2011 5.24 Ki=5.748uM // 3pb7.pdf (AHN) +3ueu 2.10 2011 5.24 Kd=5.81uM // 3ueu.pdf (DAO) +4gue 1.80 2013 5.24 Kd=5.8uM // 4gue.pdf (QCT) +4idn 2.25 2013 5.24 Kd=5.77uM // 4idn.pdf (GNP) +4ih7 2.30 2013 5.24 Kd=5.8uM // 4ih5.pdf (1ER) +4non 2.50 2014 5.24 Kd=5.71uM // 4non.pdf (GDP) +4y59 1.22 2015 5.24 Kd=5.8uM // 4y59.pdf (T21) +4zv1 1.52 2016 5.24 Kd=5.73uM // 4zv1.pdf (ARG) +5d24 1.65 2016 5.24 Kd=5.8uM // 5d24.pdf (L26) +5d3j 1.70 2016 5.24 Kd=5.7uM // 5d24.pdf (L33) +5edd 1.97 2016 5.24 Kd=5.7uM // 5ect.pdf (DUP) +5w1e 2.06 2017 5.24 Kd=5.8uM // 5w1e.pdf (PHB) +6gxg 1.60 2019 5.24 Kd=5.7uM // 6gxg.pdf (FFN) +2bfr 2.50 2004 5.25 Kd=5.63uM // 2bfr.pdf (ADP) +3r24 2.00 2011 5.25 Kd=5.59uM // 3r24.pdf (SAM) +5b5f 1.20 2017 5.25 Kd=5.6uM // 5b5f.pdf (6F3) +5b5g 1.50 2017 5.25 Kd=5.6uM // 5b5f.pdf (6FX) +5twj 2.30 2017 5.25 Kd=5.58uM // 5twj.pdf (SAM) +1w4q 1.68 2005 5.26 Ki=5.5uM // 1w4q.pdf (UMF) +3n9s 1.85 2010 5.26 Kd=5.5uM // 3n9r.pdf (TD4) +4omj 1.60 2015 5.26 Kd=5.44uM // 4omj.pdf (2TX) +5gs9 2.50 2016 5.26 Kd=5.5uM // 5gs9.pdf (ARG) +6t1i 1.80 2019 5.26 Kd=5.5uM // 6t1i.pdf (M7W) +2x7u 2.12 2010 5.27 Ki=5340nM // 2x7s.pdf (WZA) +3tkw 1.55 2012 5.27 Kd=5.4uM // 3tkg.pdf (017) +4jfs 2.00 2013 5.27 Ki=5.4uM // 4jfs.pdf (16Z) +5hwu 2.10 2016 5.27 Kd=5.35uM // 5hva.pdf (DUP) +5irr 2.04 2017 5.27 Kd=5.4uM // 5irr.pdf (GSP) +5ltn 1.88 2017 5.27 Kd=5.38uM // 5ltn.pdf (XI7) +1b46 1.80 1999 5.28 Kd=5200nM // 1b46.pdf (3-mer) +1f5l 2.10 2001 5.28 Ki=5.3uM // 1f5l.pdf (AMR) +3bbf 1.70 2008 5.28 Kd=5.2uM // 3bbb.pdf (GDP) +3o5x 2.00 2010 5.28 Ki=5.2uM // 3o5x.pdf (JZG) +4e70 1.61 2013 5.28 Kd=5.26uM // 4e70.pdf (N7I) +4j46 1.42 2013 5.28 Ki=5.24uM // 4j44.pdf (4-mer) +5ect 1.30 2016 5.28 Kd=5.2uM // 5ect.pdf (DUP) +5g5f 2.30 2017 5.28 Kd=5.2uM // 5g5f.pdf (GSH) +5xpi 2.20 2018 5.28 Kd=5.2uM // 5xpi.pdf (8C3) +6ajy 1.60 2019 5.28 Kd=5.3uM // 6ajv.pdf (A0R) +6qlp 1.08 2019 5.28 Kd=5.2uM // 6qln.pdf (J3Q) +1c88 1.80 2000 5.29 Ki=5.1uM // 1c88.pdf (OTA) +2wc4 1.70 2009 5.29 Kd=5.1uM // 2wbg.pdf (AMF) +5hrv 1.70 2016 5.29 Kd=5.1uM // 5hrv.pdf (64C) +5hrx 1.73 2016 5.29 Kd=5.1uM // 5hrv.pdf (64F) +1a69 2.10 1998 5.30 Ki=5uM // 1a69.pdf (FMB) +1h6h 1.70 2001 5.30 Kd=5.0uM // 1h6h.pdf (PIB) +1o0f 1.50 2003 5.30 Ki=5uM // 1o0f.pdf (A3P) +1srg 1.80 1994 5.30 Kd=5uM // 1srg.pdf (MHB) +2q7q 1.60 2007 5.30 Kd=5uM // 2hj4.pdf (C2B) +2vk6 1.50 2008 5.30 Ki=5uM // 2vk6.pdf (DAN) +3p9l 2.00 2011 5.30 Kd=5uM // 3p9l.pdf (8-mer) +3pgl 2.35 2011 5.30 Ki=5uM // 3pgl.pdf (RZX) +3upv 1.60 2012 5.30 Kd=5uM // 3upv.pdf (7-mer) +5eyr 1.57 2016 5.30 Kd=5uM // 5eyr.pdf (5T0) +6d2o 1.90 2018 5.30 Ki=5uM // 6d2o.pdf (4MZ) +6eeb 1.96 2019 5.30 Kd=5uM // 6eeb.pdf (J6P) +6ml9 1.69 2019 5.30 Kd=5uM // 6mku.pdf (ARG) +6qqu 1.59 2019 5.30 Kd=5.0uM // 6qqu.pdf (JF8) +6r1w 1.35 2019 5.30 Ki=5.0uM // 6r0q.pdf (JPW) +1hk4 2.40 2003 5.31 Kd=4.9uM // 1hk4.pdf (T44) +1mfd 2.10 1994 5.31 Kd=4.9uM // 1mfd.pdf (3-mer) +4or6 2.29 2015 5.31 Kd=4.9uM // 4or6.pdf (GDP) +4u1b 1.89 2015 5.31 Ki=4.9uM // 4u1b.pdf (Q08) +5eij 1.99 2016 5.31 Ki=4860nM // 5eij.pdf (5OT) +5n2z 1.37 2017 5.31 Kd=4.9uM // 5mnr.pdf (8JH) +1lvu 2.05 2003 5.32 Kd=4.8uM // 1lvu.pdf (9PP) +1y20 1.40 2005 5.32 Ki=4.8uM // 1y20.pdf (1AC) +4ipi 1.75 2013 5.32 Kd=4.8uM // 4ipi.pdf (LMR) +4us3 2.10 2014 5.32 Kd=4.8uM // 4us3.pdf (TRP) +5g1z 1.50 2017 5.32 Ki=4.74uM // 5g1z.pdf (U53) +5n17 1.60 2017 5.32 Kd=4.8uM // 5n16.pdf (8FK) +6g0z 2.15 2018 5.32 Kd=4.84uM // 6g0z.pdf (GDP) +6h1u 1.68 2018 5.32 Kd=4.8uM // 6h1u.pdf (ASP) +2c80 2.30 2006 5.33 Kd=4.7uM // 2c80.pdf (GTX) +3arx 1.16 2011 5.33 Kd=4.7uM // 3arp.pdf (POY) +3ozs 1.44 2011 5.33 Ki=4645nM // 3nw9.pdf (OZS) +3q1x 1.59 2011 5.33 Ki=4.7uM // 3p47.pdf (SER) +6u6w 1.20 2019 5.33 Kd=4.71uM // 6u5m.pdf (Q0Y) +1hee 1.75 2001 5.34 Ki=4.6uM // 1hee.pdf (LHY) +1zgi 2.20 2005 5.34 Ki=4.6uM // 1zgi.pdf (382) +3hkq 1.70 2009 5.34 Ki=4.55uM // 3hkq.pdf (1SD) +3k4q 2.20 2010 5.34 Ki=4.6uM // 3k4q.pdf (IHS) +3nee 1.55 2010 5.34 Kd=4.6uM // 3nee.pdf (B72) +5l4m 1.58 2016 5.34 Kd=4.6uM // 5jid.pdf (SBK) +5o9y 1.57 2018 5.34 Kd=4.60uM // 5o9o.pdf (9PN) +5u14 1.95 2017 5.34 Kd=4.6uM // 5u0v.pdf (7PV) +5wp5 1.50 2017 5.34 Kd=4.6uM // 5wp4.pdf (SAH) +1ql9 2.30 2000 5.35 Ki=4.45uM // 1ql9.pdf (ZEN) +2fxv 2.05 2006 5.35 Kd=4.5uM // 2fxv.pdf (5GP) +2gkl 1.86 2007 5.35 Ki=4.5uM // 2gkl.pdf (PD2) +3hkn 1.80 2009 5.35 Ki=4.51uM // 3hkn.pdf (MFS) +5u11 1.99 2017 5.35 Kd=4.5uM // 5u0v.pdf (7PS) +6ep4 2.30 2017 5.35 Ki=4.5uM // 6ep4.pdf (DME) +6of5 2.30 2019 5.35 Ki=4.5uM // 6of5.pdf (MFJ) +6pgc 1.81 2019 5.35 Kd=4.5uM // 6pg3.pdf (OJJ) +6qls 1.05 2019 5.35 Kd=4.5uM // 6qln.pdf (HRK) +1adl 1.60 1994 5.36 Kd=4.4uM // 1adl.pdf (ACD) +3bv9 1.80 2008 5.36 Ki=4.4uM // 3bv9.pdf (6-mer) +3ldq 1.90 2011 5.36 Ki=4.32uM // 3ldl.pdf (3P1) +3mf5 2.00 2010 5.36 Kd=4.32uM // 3mf5.pdf (HJZ) +1gpk 2.10 2002 5.37 Ki=4.3uM // 1gpk.pdf (HUP) +1sgu 1.90 2004 5.37 Ki=4235nM // 1sgu.pdf (MK1) +3qt6 2.05 2011 5.37 Ki=4.3uM // 3qt6.pdf (2P0) +6eyb 1.90 2018 5.37 Kd=4.22uM // 6ei5.pdf (C3Z) +6n0j 1.79 2019 5.37 Kd=4.3uM // 6n0j.pdf (K8S) +1g3e 1.80 2001 5.38 Ki=4.2uM // 1g3e.pdf (109) +3tif 1.80 2012 5.38 Kd=4.2uM // 3tif.pdf (ADP) +4f7v 1.73 2012 5.38 Kd=4.16uM // 4f7v.pdf (J1D) +5mek 1.74 2017 5.38 Kd=4.2uM // 5mek.pdf (A3P) +6olx 1.44 2019 5.38 Kd=4.2uM // 6n8x.pdf (KFY) +1qbv 1.80 1999 5.39 Ki=4100nM // 1qbv.pdf (PPX) +2h6b 2.20 2006 5.39 Kd=4.1uM // 2h6b.pdf (3C4) +3hkt 2.36 2009 5.39 Ki=4.1uM // 3hkt.pdf (2SD) +3m1k 1.35 2010 5.39 Ki=4.1uM // 3m1k.pdf (BEW) +4cl6 2.41 2015 5.39 Kd=4.05uM // 4cl6.pdf (7SB) +4ej8 2.35 2013 5.39 Kd=4.1uM // 4ej8.pdf (1F1) +5chk 2.20 2016 5.39 Kd=4.12uM // 5chk.pdf (55R) +5o9r 1.70 2018 5.39 Kd=4.09uM // 5o9o.pdf (9PK) +6ggb 1.32 2019 5.39 Kd=4.1uM // 6ggb.pdf (EXQ) +6ggf 1.32 2019 5.39 Kd=4.1uM // 6ggf.pdf (EXQ) +6ma2 2.10 2018 5.39 Kd=4.1uM // 6ma1.pdf (J9S) +1bp0 2.40 2000 5.40 Kd=4.0uM // 1bp0.pdf (UMP) +1f8b 1.80 2001 5.40 Ki=4.0uM // 1f8b.pdf (DAN) +1m7i 2.50 2003 5.40 Kd=4.0uM // 1m7i.pdf (5-mer) +1mmr 2.40 1996 5.40 Ki=4.0uM // 1mmr.pdf (SRS) +1pz5 1.80 2003 5.40 Kd=4uM // 1pz5.pdf (8-mer) +1r9l 1.59 2004 5.40 Kd=4uM // 1r9l.pdf (BET) +1trd 2.50 1993 5.40 Ki=4uM // 1trd.pdf (PGH) +2c1p 2.00 2006 5.40 Kd=4uM // 2c1p.pdf (FNZ) +2f35 1.87 2006 5.40 Kd=3.94uM // 2f35.pdf (UBC) +2i80 2.19 2006 5.40 Ki=4uM // 2i80.pdf (G1L) +2jdm 1.70 2007 5.40 Kd=3.96uM // 2jdm.pdf (MFU) +2qg2 1.80 2008 5.40 Ki=4.0uM // 2qf6.pdf (A91) +3b4p 1.70 2008 5.40 Kd=4.0uM // 3b4p.pdf (3B4) +4c5d 2.30 2014 5.40 Kd=4.0uM // 4c52.pdf (X0R) +4ij1 1.79 2013 5.40 Ki=4uM // 4giu.pdf (17C) +4m3p 1.90 2014 5.40 Kd=4uM // 4m3p.pdf (HCS) +4ozj 1.45 2014 5.40 Kd=4uM // 4ozj.pdf (ADP) +4pin 1.90 2014 5.40 Kd=4uM // 4pin.pdf (AVI) +5ep7 1.20 2016 5.40 Kd=4uM // 5eic.pdf (5QR) +5eqp 2.35 2016 5.40 Kd=4uM // 5eqe.pdf (5R9) +5fns 1.79 2016 5.40 Kd=4uM // 5fnq.pdf (XYY) +5jsj 2.35 2017 5.40 Kd=4uM // 5jsg.pdf (6PD) +5l9o 1.84 2016 5.40 Kd=4uM // 5l9g.pdf (GOP) +5lsg 2.00 2017 5.40 Kd=4uM // 5lsg.pdf (QZQ) +5mqe 1.65 2017 5.40 Kd=4uM // 5mpz.pdf (PKU) +5tef 1.95 2016 5.40 Kd=4.0uM // 5tef.pdf (GTG) +6ny0 1.40 2019 5.40 Ki=4.0uM // 6nxz.pdf (LBA) +6r1d 1.10 2019 5.40 Ki=4uM // 6r0q.pdf (JP5) +2j47 1.98 2006 5.41 Ki=3.9uM // 2j47.pdf (GDV) +4tun 1.93 2014 5.41 Kd=3.87uM // 4tun.pdf (MVH) +4u6z 1.80 2015 5.41 Ki=3.9uM // 4u1b.pdf (Q07) +4uma 1.76 2014 5.41 Ki=3.9uM // 4uma.pdf (GZ3) +5cbs 1.80 2015 5.41 Kd=3.90uM // 5cbr.pdf (E42) +5u13 1.95 2017 5.41 Kd=3.9uM // 5u0v.pdf (YH5) +6mm2 1.04 2019 5.41 Kd=3.92uM // 6mm2.pdf (ATP) +2vpo 1.80 2008 5.42 Kd=3.8uM // 2vpn.pdf (6CS) +4fev 1.89 2012 5.42 Ki=3.8uM // 4ej7.pdf (PP1) +4nxv 2.30 2013 5.42 Kd=3.8uM // 4nxu.pdf (GDP) +6hgg 1.79 2019 5.42 Kd=3.8uM // 6hgd.pdf (HCY) +3ng4 1.73 2010 5.43 Kd=3.7uM // 3ng4.pdf (2-mer) +4f5y 2.40 2012 5.43 Kd=3.70uM // 4f5y.pdf (C2E) +4pox 2.29 2014 5.43 Kd=3.7uM // 4pow.pdf (2W2) +1h0a 1.70 2002 5.44 Kd=3.6uM // 1h0a.pdf (I3P) +1syi 2.10 2005 5.44 Ki=3590nM // 1syi.pdf (CPW) +2q6f 2.00 2008 5.44 Ki=3.6uM // 2q6f.pdf (6-mer) +2wr8 1.77 2009 5.44 Ki=3.6uM // 2wr8.pdf (SAH) +3lp7 2.04 2010 5.44 Kd=3.6uM // 3kv2.pdf (HAR) +3u10 2.30 2011 5.44 Kd=3.6uM // 3u0z.pdf (CMP) +4dju 1.80 2012 5.44 Ki=3.6uM // 4dju.pdf (0KK) +5ave 1.80 2016 5.44 Kd=3.6uM // 5ave.pdf (SER) +5e3a 2.05 2016 5.44 Kd=3.6uM // 5e2q.pdf (5-mer) +5tp0 1.25 2017 5.44 Ki=3.66uM // 5tp0.pdf (BRN) +6gnr 1.40 2018 5.44 Kd=3.61uM // 6gnm.pdf (6J3) +6n3y 1.80 2019 5.44 Kd=3.65uM // 6n3v.pdf (HHJ) +6r1b 2.27 2019 5.44 Kd=3.6uM // 6r1b.pdf (CH5) +2iko 1.90 2006 5.45 Kd=3571nM // 2iko.pdf (7IG) +3mi3 2.38 2010 5.45 Ki=3.56uM // 3mi3.pdf (LYS) +1b4h 1.90 1998 5.46 Kd=3.44uM // 1b4h.pdf (3-mer) +1q65 2.10 2004 5.46 Ki=3.5uM // 1q65.pdf (BHB) +5mnr 1.25 2017 5.46 Kd=3.44uM // 5mnr.pdf (JC2) +5nka 1.38 2017 5.46 Kd=3.5uM // 5njz.pdf (91H) +5txy 1.21 2017 5.46 Kd=3.5uM // 5txy.pdf (7Q1) +6dzx 1.68 2019 5.46 Kd=3.5uM // 6dzx.pdf (MED) +6ekq 1.65 2018 5.46 Kd=3.5uM // 5mwg.pdf (B0H) +6gdy 2.04 2019 5.46 Kd=3.5uM // 6gdy.pdf (AKG) +6nxz 1.75 2019 5.46 Ki=3.5uM // 6nxz.pdf (D49) +6t1n 1.95 2019 5.46 Kd=3.5uM // 6t1i.pdf (M7Z) +1g7f 1.80 2001 5.47 Ki=3.4uM // 1g7f.pdf (INZ) +1gi1 1.42 2002 5.47 Ki=3.4uM // 1gi1.pdf (BMZ) +1xh5 2.05 2005 5.47 Kd=3400nM // 1xh5.pdf (R68) +2r0z 2.10 2007 5.47 Kd=3.4uM // 2ipu.pdf (6-mer) +2xde 1.40 2010 5.47 Kd=3.42uM // 2xde.pdf (1B0) +4n6g 2.14 2014 5.47 Kd=3.4uM // 4n6g.pdf (2GQ) +4n7m 2.12 2013 5.47 Kd=3.4uM // 4n5d.pdf (2GQ) +4qb3 .94 2015 5.47 Kd=3.4uM // 4qb3.pdf (30M) +5nn5 2.00 2017 5.47 Ki=3.4uM // 5nn4.pdf (NOJ) +5u0f 1.21 2017 5.47 Kd=3.4uM // 5txy.pdf (7R1) +6c7w 1.28 2018 5.47 Ki=3410nM // 6c7w.pdf (LMS) +1g85 1.80 2002 5.48 Kd=3.3uM // 1g85.pdf (3OL) +2cbv 1.95 2006 5.48 Kd=3.3uM // 2cbv.pdf (CGB) +2zkj 2.00 2008 5.48 Kd=3.3uM // 2zkj.pdf (ADP) +3bxe 1.80 2008 5.48 Kd=3.34uM // 2okg.pdf (13P) +3iw6 2.10 2009 5.48 Kd=3.29uM // 3iw5.pdf (PP0) +3zdv 1.41 2013 5.48 Kd=3.3uM // 3zdv.pdf (F1A-MMA) +4jfm 1.02 2013 5.48 Kd=3.3uM // 4jfi.pdf (1KZ) +4kp8 1.80 2013 5.48 Kd=3330nM // 4kni.pdf (E1G) +4pf5 2.04 2014 5.48 Kd=3.3uM // 4pf5.pdf (M3N) +4uc5 2.19 2015 5.48 Kd=3.3uM // 4uc5.pdf (PHE) +5aqz 1.65 2016 5.48 Kd=3.3uM // 5aqz.pdf (SGV) +5hrw 1.80 2016 5.48 Kd=3.3uM // 5hrv.pdf (64E) +6dd0 1.50 2019 5.48 Ki=3.3uM // 6d15.pdf (P9T) +1pot 1.80 1996 5.49 Kd=3.2uM // 1pot.pdf (SPD) +1pyn 2.20 2003 5.49 Ki=3.2uM // 1pyn.pdf (941) +2h4k 2.30 2006 5.49 Ki=3.2uM // 2h4k.pdf (509) +2o0u 2.10 2007 5.49 Ki=3.2uM // 2o0u.pdf (C0M) +2uy5 1.60 2007 5.49 Ki=3.2uM // 2uy3.pdf (H35) +3bvb 1.30 2008 5.49 Kd=3.2uM // 3bva.pdf (017) +3ga5 1.87 2009 5.49 Kd=3.2uM // 3ga5.pdf (RGG) +3hmp 2.30 2010 5.49 Kd=3.24uM // 3hmn.pdf (CX4) +3i73 2.40 2010 5.49 Kd=3.23uM // 3i4l.pdf (ADP) +4w9f 2.10 2014 5.49 Kd=3.27uM // 4w9c.pdf (3JU) +5avf 1.95 2016 5.49 Kd=3.2uM // 5ave.pdf (TAU) +6g14 1.80 2018 5.49 Kd=3.26uM // 6g0z.pdf (G4P) +6qr2 1.55 2019 5.49 Kd=3.2uM // 6qr2.pdf (JQB) +3tza 1.90 2011 5.50 Ki=3.15uM // 3tza.pdf (TZG) +3da9 1.80 2009 5.51 Kd=3.1uM // 3da9.pdf (44U) +3kgt 1.95 2010 5.51 Kd=3.1uM // 3kgt.pdf (GEN) +4k55 1.91 2013 5.51 Kd=3.06uM // 4jkw.pdf (H6P) +4qxo 1.88 2014 5.51 Kd=3.12uM // 4qxo.pdf (1YE) +4zba 1.50 2015 5.51 Kd=3.09uM // 4f0c.pdf (GDS) +4zgk 2.00 2016 5.51 Kd=3.1uM // 4zfi.pdf (4NX) +5cks 2.12 2016 5.51 Kd=3.1uM // 5cks.pdf (52L) +5oa6 1.94 2018 5.51 Kd=3.10uM // 5o9o.pdf (9PT) +6dgq 2.45 2019 5.51 Kd=3.09uM // 6dgl.pdf (GBV) +6gfz 2.30 2018 5.51 Kd=3080nM // 6gfx.pdf (EXE) +1kc7 2.20 2002 5.52 Ki=3uM // 1kc7.pdf (PPR) +1oe8 1.65 2003 5.52 Kd=3uM // 1oe8.pdf (GSH) +1ydr 2.20 1997 5.52 Ki=3.0uM // 1ydr.pdf (IQP) +2cht 2.20 1994 5.52 Ki=3uM // 2cht.pdf (BAR) +2ydt 1.60 2011 5.52 Ki=3.0uM // 2ydp.pdf (EDG-AHR) +3hzm 1.80 2010 5.52 Kd=3uM // 3hzk.pdf (KDO) +3iog 1.41 2010 5.52 Ki=3uM // 2wrs.pdf (SDF) +4en4 2.15 2012 5.52 Ki=3uM // 4en4.pdf (GT0) +5f08 1.92 2016 5.52 Kd=3uM // 5eyr.pdf (5TG) +5j1x 2.10 2017 5.52 Kd=3uM // 5ijr.pdf (AR5) +5mrp 1.90 2017 5.52 Kd=3.0uM // 5mrm.pdf (6BC) +5nn6 2.00 2017 5.52 Kd=3.0uM // 5nn4.pdf (MIG) +6dgl 1.95 2019 5.52 Kd=3.05uM // 6dgl.pdf (GEV) +5dus 1.43 2016 5.53 Kd=2.95uM // 5dus.pdf (APR) +1bjv 1.80 1998 5.54 Ki=2.9uM // 1bju.pdf (GP8) +2olb 1.40 1996 5.54 Kd=2900nM // 2olb.pdf (3-mer) +2y7i 1.90 2011 5.54 Kd=2.9uM // 2y7i.pdf (ARG) +3bxf 1.70 2008 5.54 Kd=2.87uM // 2okg.pdf (FBP) +3jyr 1.75 2010 5.54 Kd=2.9uM // 3jyr.pdf (ACR) +3ubd 1.53 2012 5.54 Kd=2.9uM // 3ubd.pdf (SL0) +3v78 2.30 2012 5.54 Kd=2.9uM // 3v78.pdf (ET) +4nxu 2.30 2013 5.54 Kd=2.9uM // 4nxu.pdf (ADP) +4qij 2.20 2014 5.54 Kd=2.9uM // 4qii.pdf (1HA) +4r4c 1.40 2014 5.54 Kd=2.9uM // 4r4c.pdf (3HS) +5a81 2.03 2015 5.54 Kd=2.9uM // 5a81.pdf (78J) +1g3d 1.80 2001 5.55 Ki=2.8uM // 1g3d.pdf (108) +1njc 2.50 1996 5.55 Kd=2.8uM // 1njc.pdf (DCM) +1y3n 1.60 2005 5.55 Kd=2.8uM // 1y3n.pdf (2-mer) +2iuz 1.95 2006 5.55 Ki=2.8uM // 2iuz.pdf (D1H) +3uzj 1.69 2012 5.55 Ki=2.82uM // 3uxd.pdf (0CT) +4pqa 1.78 2014 5.55 Ki=2.8uM // 4pqa.pdf (X8Z) +5gja 2.10 2017 5.55 Kd=2.8uM // 5gja.pdf (6PC) +5vd3 1.80 2017 5.55 Kd=2817nM // 5v5y.pdf (H8H) +6bs4 2.50 2019 5.55 Kd=2.8uM // 6bs3.pdf (AGS) +6ouv 1.94 2019 5.55 Ki=2.8uM // 6ouv.pdf (TDK) +4o3f 2.11 2014 5.56 Kd=2.78uM // 4o33.pdf (TZN) +6mxc 1.99 2019 5.56 Ki=2.73uM // 6mxb.pdf (5GP) +1jak 1.75 2001 5.57 Ki=2.7uM // 1jak.pdf (IFG) +1njd 2.20 1996 5.57 Kd=2.7uM // 1njd.pdf (UMP) +2nmx 1.55 2007 5.57 Kd=2.7uM // 2nmx.pdf (M25) +3bex 1.51 2008 5.57 Kd=2.7uM // 3bex.pdf (PAU) +3coz 2.00 2008 5.57 Kd=2.7uM // 3cow.pdf (54H) +3uxl 2.20 2012 5.57 Ki=2.7uM // 3uxk.pdf (CFI) +3vtr 2.50 2013 5.57 Ki=2.714uM // 3vtr.pdf (TCG) +6i12 1.65 2019 5.57 Kd=2.7uM // 6i0z.pdf (H08) +3jup 1.90 2009 5.58 Kd=2.63uM // 3jum.pdf (AKD) +3su5 1.55 2012 5.58 Ki=2635nM // 3su0.pdf (SU3) +1f4x 2.30 2000 5.59 Kd=2.6uM // 1f4x.pdf (MGS) +1fo0 2.50 2000 5.59 Kd=2.6uM // 1fo0.pdf (8-mer) +1mfi 1.80 1999 5.59 Ki=2.6uM // 1mfi.pdf (FHC) +3sha 1.52 2012 5.59 Ki=2.6uM // 3p17.pdf (P97) +4bqh 1.75 2013 5.59 Kd=2.58uM // 4bqh.pdf (9VU) +4cwn 1.80 2014 5.59 Ki=2.6uM // 4cwf.pdf (6LV) +4tkb .86 2015 5.59 Kd=2.56uM // 3wvm.pdf (DAO) +5afv 2.25 2015 5.59 Kd=2.6uM // 5afv.pdf (JH5) +5n9r 2.23 2017 5.59 Kd=2.6uM // 5n9r.pdf (8RN) +5t9w 2.00 2017 5.59 Kd=2600nM // 5t9u.pdf (78E) +6fnr 1.83 2018 5.59 Ki=2.6uM // 6fnq.pdf (DYT) +6t1o 1.90 2019 5.59 Kd=2.6uM // 6t1i.pdf (M82) +1vfn 2.15 1997 5.60 Ki=2.5uM // 1vfn.pdf (HPA) +2wca 2.30 2009 5.60 Ki=2.5uM // 2wca.pdf (NP6) +2yhw 1.64 2012 5.60 Kd=2.5uM // 2yhw.pdf (BM3) +3bl1 2.10 2008 5.60 Ki=2.52uM // 3bl1.pdf (BL1) +3e6y 2.50 2009 5.60 Kd=2.5uM // 3e6y.pdf (CW1) +3qps 2.35 2011 5.60 Kd=2.5uM // 3qps.pdf (CHD) +4zzy 2.20 2015 5.60 Kd=2.5uM // 4zzx.pdf (D7N) +6h1d 1.94 2019 5.60 Kd=2.5uM // 6h1d.pdf (SAH) +3u5j 1.60 2011 5.61 Kd=2.46uM // 3u5j.pdf (08H) +6n3v 1.45 2019 5.61 Kd=2.45uM // 6n3v.pdf (KB7) +1ejn 1.80 2000 5.62 Ki=2.4uM // 1ejn.pdf (AGB) +2bmk 2.30 2006 5.62 Kd=2.4uM // 2bmk.pdf (PDD) +3e3c 2.50 2009 5.62 Kd=2.4uM // 3e3c.pdf (HHG) +3ip9 1.80 2010 5.62 Kd=2.4uM // 3ip5.pdf (ABU) +3ldp 2.20 2011 5.62 Kd=2.41uM // 3ldl.pdf (3P1) +3lpl 2.10 2010 5.62 Kd=2.39uM // 3lpl.pdf (TDP) +3nes 1.75 2010 5.62 Kd=2.4uM // 3nee.pdf (B72) +4dzy 2.10 2013 5.62 Kd=2.4uM // 4dzy.pdf (WJ1) +4iid 2.30 2013 5.62 Ki=2.4uM // 4iic.pdf (NOJ) +4j48 2.10 2013 5.62 Ki=2.41uM // 4j44.pdf (4-mer) +5wgp 1.53 2018 5.62 Ki=2400nM // 5wg7.pdf (AUD) +6h29 1.46 2018 5.62 Ki=2.4uM // 6h29.pdf (FK8) +6j3o 2.11 2019 5.62 Kd=2.4uM // 6j3o.pdf (B4L) +3gy3 1.70 2010 5.63 Kd=2.36uM // 3gy2.pdf (PNT) +3rf5 2.10 2011 5.63 Ki=2.37uM // 3rf4.pdf (FUZ) +5d0c 1.49 2016 5.63 Kd=2.340uM // 5coi.pdf (E0B) +5jq5 1.94 2017 5.63 Kd=2341nM // 5jq5.pdf (I74) +1f57 1.75 2000 5.64 Ki=2.3uM // 1f57.pdf (DCY) +1y3v 1.60 2005 5.64 Ki=2300nM // 1y3v.pdf (UIR) +1z9g 1.70 2005 5.64 Ki=2.3uM // 1z9g.pdf (RRT) +2ojg 2.00 2007 5.64 Ki=2.3uM // 2ojg.pdf (19A) +2reg 1.90 2008 5.64 Kd=2.3uM // 2reg.pdf (CHT) +3fwv 2.20 2009 5.64 Kd=2.3uM // 3fwv.pdf (6-mer) +3n86 1.90 2011 5.64 Ki=2.3uM // 3n59.pdf (RJP) +3s8l 1.71 2011 5.64 Kd=2.3uM // 3ov1.pdf (5-mer) +4deu 1.60 2012 5.64 Kd=2.29uM // 4der.pdf (NAR) +6ets 1.33 2019 5.64 Kd=2.3uM // 6etg.pdf (I1L) +6j0g 1.60 2019 5.64 Kd=2.3uM // 5zxk.pdf (H6P) +3q7q 2.30 2011 5.65 Kd=2256nM // 3q72.pdf (GNP) +1n5r 2.25 2003 5.66 Ki=2.2uM // 1n5r.pdf (PRM) +1nhu 2.00 2003 5.66 Ki=2.2uM // 1nhu.pdf (153) +2aod 1.40 2006 5.66 Ki=2.17uM // 2aod.pdf (2NC) +2erz 2.20 2005 5.66 Ki=2.2uM // 2erz.pdf (HFS) +2x97 1.85 2010 5.66 Ki=2200nM // 2x8y.pdf (RX4) +3ery 1.95 2008 5.66 Kd=2200nM // 3ery.pdf (9-mer) +3td4 1.79 2011 5.66 Kd=2.2uM // 3td4.pdf (API) +3zi8 1.50 2013 5.66 Kd=2.2uM // 3zi8.pdf (FU4) +4zek 2.09 2015 5.66 Kd=2.2uM // 4ra1.pdf (LAH) +5c28 1.56 2015 5.66 Ki=2.2uM // 5c1w.pdf (4XV) +5g5z 2.01 2017 5.66 Kd=2.2uM // 5g5z.pdf (DQR) +6cjv 1.55 2018 5.66 Ki=2200nM // 6cjv.pdf (G2Y) +6jaw 1.98 2019 5.66 Ki=2.18uM // 6jav.pdf (BBO) +6pi6 1.65 2019 5.66 Kd=2.2uM // 6pi5.pdf (OKM) +2h15 1.90 2007 5.67 Ki=2135nM // 2h15.pdf (B19) +2pqz 1.55 2008 5.67 Ki=2.15uM // 2pqz.pdf (G0G) +2qwf 1.90 1998 5.67 Ki=2.160uM // 2qwf.pdf (G20) +4ncn 1.87 2014 5.67 Kd=2.12uM // 4n3g.pdf (GTP) +5ouh 2.50 2017 5.67 Kd=2.14uM // 5oug.pdf (L0B) +6f28 2.40 2018 5.67 Ki=2.15uM // 6f28.pdf (CG8) +6gon 1.65 2018 5.67 Kd=2.16uM // 6gnm.pdf (8PF) +1gnn 2.30 1996 5.68 Ki=2100nM // 1gnn.pdf (U0E) +2c92 1.60 2006 5.68 Kd=2.11uM // 2c92.pdf (TP6) +2cbu 1.85 2006 5.68 Kd=2.1uM // 2cbu.pdf (CTS) +2q8z 1.80 2008 5.68 Ki=2.1uM // 2q8z.pdf (NUP) +2uyq 1.80 2007 5.68 Kd=2.1uM // 2uyq.pdf (SAM) +3oil 1.50 2011 5.68 Ki=2100nM // 3oil.pdf (VZ5) +4c52 2.05 2014 5.68 Kd=2.1uM // 4c52.pdf (X0D) +4det 2.05 2012 5.68 Kd=2.10uM // 4der.pdf (KMP) +4l4z 2.30 2013 5.68 Kd=2.1uM // 4l4z.pdf (D5X) +4q9y 1.55 2015 5.68 Ki=2.1uM // 4q7p.pdf (M3T) +5n18 1.45 2017 5.68 Kd=2.1uM // 5n16.pdf (8HZ) +5o2d 1.60 2017 5.68 Kd=2.1uM // 5o2d.pdf (9HH) +6qge 1.16 2019 5.68 Kd=2.1uM // 6qge.pdf (J1E) +6bdy 1.51 2018 5.69 Kd=2.04uM // 6bdy.pdf (SFG) +1a99 2.20 1998 5.70 Kd=2uM // 1a99.pdf (PUT) +1egh 2.00 2000 5.70 Ki=2uM // 1egh.pdf (PGA) +1g98 1.90 2001 5.70 Ki=2uM // 1g98.pdf (PA5) +1jsv 1.96 2001 5.70 Ki=2uM // 1jsv.pdf (U55) +1n1m 2.50 2002 5.70 Ki=2uM // 1n1m.pdf (A3M) +1pgp 2.50 1995 5.70 Kd=2uM // 1pgp.pdf (6PG) +2a14 1.70 2005 5.70 Ki=2.0uM // 2a14.pdf (SAH) +2avm 1.10 2006 5.70 Ki=2.0uM // 2avm.pdf (2NC) +2f2h 1.95 2006 5.70 Ki=2uM // 2f2h.pdf (XTG) +2h3e 2.30 2006 5.70 Kd=2uM // 2h3e.pdf (6PR) +2i4z 2.25 2007 5.70 Kd=1978nM // 2i4j.pdf (DRH) +2ya6 2.00 2011 5.70 Ki=2uM // 2ya5.pdf (DAN) +3acx 1.31 2010 5.70 Ki=2uM // 3acx.pdf (673) +3c4h 2.10 2008 5.70 Kd=2uM // 3c49.pdf (DRL) +3d4y 1.52 2008 5.70 Ki=2uM // 3d4y.pdf (MVL) +3fhb 2.30 2009 5.70 Kd=2uM // 3c49.pdf (GAB) +3kku 1.28 2010 5.70 Ki=2uM // 3kku.pdf (B95) +4bs0 1.09 2013 5.70 Ki=2uM // 4bs0.pdf (6NT) +4f39 1.83 2012 5.70 Ki=1980nM // 4f39.pdf (KAI) +4j28 1.73 2013 5.70 Ki=2.0uM // 4j28.pdf (EAT) +4l2l 1.65 2014 5.70 Ki=0.002mM // 4l2l.pdf (1V6) +4pzv 1.70 2014 5.70 Kd=2.0uM // 4pzv.pdf (J1D) +5dlx 1.90 2016 5.70 Kd=2uM // 5dlx.pdf (5D2) +5lz4 2.07 2016 5.70 Kd=2uM // 5lyy.pdf (7BW) +5mro 1.80 2017 5.70 Kd=2.0uM // 5mrm.pdf (Q9P) +6f9g 2.39 2018 5.70 Kd=2uM // 6f9g.pdf (PUT) +6hd6 2.30 2018 5.70 Kd=2uM // 6hd4.pdf (FYH) +6jay 1.50 2019 5.70 Ki=1.99uM // 6jav.pdf (JUK) +6n8x 1.49 2019 5.70 Kd=2.0uM // 6n8x.pdf (KFY) +6o5g 1.89 2019 5.70 Kd=2uM // 6eeb.pdf (LMJ) +2uz9 2.30 2007 5.71 Ki=1.96uM // 2uz9.pdf (XAN) +3wvm .88 2015 5.71 Kd=1.95uM // 3wvm.pdf (STE) +6q60 1.55 2019 5.71 Ki=1.97uM // 6q54.pdf (HJH) +2qg0 1.85 2008 5.72 Ki=1.9uM // 2qf6.pdf (A94) +2v25 1.49 2007 5.72 Kd=1.9uM // 2v25.pdf (ASP) +3jvr 1.76 2009 5.72 Ki=1.89uM // 3jvr.pdf (AGX) +3shc 1.90 2012 5.72 Ki=1.9uM // 3p17.pdf (B01) +4br3 2.20 2013 5.72 Kd=1.9uM // 4br3.pdf (U85) +4dkp 1.80 2012 5.72 Kd=1.9uM // 4dko.pdf (0LL) +4zw6 1.90 2016 5.72 Ki=1.9uM // 4zw3.pdf (4SY) +6eyt 2.21 2018 5.72 Kd=1.9uM // 6eyt.pdf (UDP) +3bqc 1.50 2008 5.73 Ki=1.85uM // 3bqc.pdf (EMO) +3m3z 2.10 2011 5.73 Ki=1.85uM // 3ldl.pdf (3F5) +4j44 1.30 2013 5.73 Ki=1.87uM // 4j44.pdf (4-mer) +1o33 1.46 2003 5.74 Ki=1.8uM // 1o33.pdf (801) +1o5e 1.75 2004 5.74 Ki=1.8uM // 1o5e.pdf (132) +1qy2 1.75 2004 5.74 Kd=1.8uM // 1qy2.pdf (IPZ) +1zdp 1.70 2005 5.74 Ki=1.8uM // 1zdp.pdf (TIO) +2pgz 1.76 2007 5.74 Kd=1.8uM // 2pgz.pdf (COC) +2pqc 1.60 2008 5.74 Kd=1.8uM // 2pq9.pdf (RC1) +3gy2 1.57 2010 5.74 Kd=1.80uM // 3gy2.pdf (BRN) +3ivx 1.73 2009 5.74 Kd=1.8uM // 3imc.pdf (FG6) +3pb7 1.40 2011 5.74 Ki=1.817uM // 3pb7.pdf (PBD) +3wz7 1.90 2015 5.74 Ki=1.8uM // 3wz6.pdf (IXY) +4lps 2.00 2013 5.74 Kd=1.8uM // 4lps.pdf (GDP) +4o2b 2.30 2014 5.74 Ki=1.8uM // 4o2a.pdf (LOC) +4tkh .93 2015 5.74 Kd=1.84uM // 3wvm.pdf (MYR) +5cbr 2.00 2015 5.74 Kd=1.80uM // 5cbr.pdf (4ZK) +5eis 1.60 2016 5.74 Kd=1.8uM // 5egu.pdf (5OU) +5mwh 1.65 2018 5.74 Kd=1.8uM // 5mwg.pdf (UWX) +5om7 1.73 2018 5.74 Kd=1.8uM // 5om2.pdf (DM2) +5ota 2.10 2017 5.74 Kd=1.8uM // 5org.pdf (AQQ) +5u4b 1.45 2017 5.74 Kd=1.8uM // 5u48.pdf (XOS) +6mh7 1.74 2019 5.74 Kd=1.8uM // 6mh1.pdf (JQY) +2ya8 1.75 2011 5.75 Ki=1.77uM // 2ya5.pdf (G39) +4mn3 1.54 2014 5.75 Kd=1.77uM // 4mn3.pdf (7-mer) +5zdb 1.97 2019 5.75 Kd=1.78uM // 5zdb.pdf (AR6) +6e6m 1.55 2019 5.75 Ki=1786.5nM // 6e5l.pdf (8CB) +6i8t 2.10 2019 5.75 Kd=1.76uM // 6i8m.pdf (H7Z) +1p1o 1.60 2003 5.76 Kd=1.74uM // 1p1o.pdf (QUS) +2qta 1.85 2007 5.76 Kd=1.75uM // 2qta.pdf (TDP) +4a95 1.55 2012 5.76 Ki=1.73uM // 4a95.pdf (9MT) +4muv 1.25 2014 5.76 Kd=1731nM // 4muv.pdf (PCG) +4nwc 2.01 2014 5.76 Ki=1.74uM // 4nwc.pdf (2QE) +6jav 1.44 2019 5.76 Ki=1.72uM // 6jav.pdf (BC0) +1jmf 2.50 1998 5.77 Kd=1.7uM // 1jmf.pdf (UMP) +1ur9 1.80 2004 5.77 Ki=1.7uM // 1ur9.pdf (3-mer) +2boj 1.80 2006 5.77 Kd=1.7uM // 2boj.pdf (ARW) +2xp7 2.00 2011 5.77 Kd=1.7uM // 2xp3.pdf (4F8) +3k00 1.55 2010 5.77 Kd=1.7uM // 3jyr.pdf (MTT) +3rm4 1.90 2011 5.77 Kd=1.69uM // 3rm4.pdf (3RM) +4fxq 1.96 2012 5.77 Kd=1.7uM // 4fk7.pdf (G9L) +4j45 1.48 2013 5.77 Ki=1.7uM // 4j44.pdf (4-mer) +4q9o 2.20 2014 5.77 Kd=1.7uM // 4q9m.pdf (2ZW) +5fsn 1.69 2016 5.77 Kd=1.7uM // 5fsi.pdf (6Q3) +5nw7 1.85 2018 5.77 Ki=1.7uM // 5nw7.pdf (9C2) +5zym 1.90 2019 5.77 Kd=1.7uM // 5zym.pdf (9M6) +6eij 2.42 2018 5.77 Ki=1680nM // 6eif.pdf (B5Z) +4l4v 1.90 2013 5.78 Kd=1.65uM // 4l4t.pdf (1VY) +1hmt 1.40 1995 5.79 Kd=1.64uM // 1hmt.pdf (STE) +2y5h 1.33 2011 5.79 Ki=1620nM // 2y5f.pdf (Y5H) +4q4q 1.41 2014 5.79 Kd=1638.9nM // 4q4o.pdf (SAQ) +5mo8 1.82 2017 5.79 Kd=1.64uM // 5ct0.pdf (C98) +5n31 1.37 2017 5.79 Kd=1.61uM // 5mnr.pdf (8LB) +6jan 1.77 2019 5.79 Kd=1.61uM // 6j9w.pdf (MAL) +1kpm 1.80 2002 5.80 Ki=1.59uM // 1kpm.pdf (VIT) +1ppm 1.70 1993 5.80 Ki=1600nM // 1ppm.pdf (0P1) +2q88 1.90 2008 5.80 Kd=1.6uM // 2q88.pdf (4CS) +4ezx 1.70 2013 5.80 Kd=1.6uM // 4ezo.pdf (7-mer) +4g8v 1.70 2012 5.80 Ki=1.6uM // 4g8v.pdf (0EY) +4rhx 2.03 2015 5.80 Ki=1.6uM // 4rht.pdf (3QF) +4ymq 2.00 2015 5.80 Kd=1.6uM // 4ymq.pdf (ZBD) +4ysl 1.46 2015 5.80 Kd=1.6uM // 4ysl.pdf (GSH) +5oei 1.78 2017 5.80 Kd=1.60uM // 5oei.pdf (OOG) +6czf 1.95 2018 5.80 Kd=1.6uM // 6czf.pdf (G4P) +6eog 1.20 2018 5.80 Kd=1.60uM // 6eog.pdf (BKK) +6mnc 2.40 2019 5.80 Kd=1.6uM // 6mnc.pdf (J3Z) +1lkl 1.80 1996 5.81 Kd=1540nM // 1lkl.pdf (4-mer) +6ey8 2.16 2018 5.81 Kd=1.55uM // 6ei5.pdf (C4T) +6n3w 1.75 2019 5.81 Kd=1.56uM // 6n3v.pdf (KBJ) +1hdq 2.30 2001 5.82 Ki=1.5uM // 1hdq.pdf (INF) +1kav 2.35 2002 5.82 Ki=1.5uM // 1kav.pdf (FEP) +1ols 1.85 2003 5.82 Kd=1.52uM // 1ols.pdf (TDP) +2nn1 1.65 2007 5.82 Kd=1.5uM // 2nmx.pdf (M28) +3b7i 1.75 2007 5.82 Ki=1.5uM // 3b3c.pdf (PLU) +3gss 1.90 1997 5.82 Ki=1.5uM // 3gss.pdf (2-mer) +3iue 1.73 2009 5.82 Kd=1.5uM // 3imc.pdf (FG3) +3qqa 2.20 2011 5.82 Kd=1.5uM // 3qps.pdf (TCH) +3qqs 1.97 2012 5.82 Ki=1.5uM // 3qqs.pdf (17C) +3wz8 1.45 2015 5.82 Ki=1.5uM // 3wz6.pdf (IXV) +4dld 2.00 2012 5.82 Ki=1.5uM // 4dld.pdf (TZG) +4e9u 2.10 2012 5.82 Ki=1.5uM // 4e9u.pdf (RWY) +4lj8 2.10 2014 5.82 Kd=1.5uM // 4lj5.pdf (ADP) +4p5d 2.11 2014 5.82 Ki=1.5uM // 4p5d.pdf (N6P) +4r4o 1.33 2014 5.82 Kd=1.5uM // 4r4o.pdf (3HW) +4rqk 1.55 2014 5.82 Kd=1.5uM // 4rqk.pdf (R1S) +4z84 1.55 2015 5.82 Ki=1500nM // 4z83.pdf (NVX) +4zec 2.15 2015 5.82 Kd=1.5uM // 4ra1.pdf (C84) +5d2r 1.90 2016 5.82 Ki=1.5uM // 5d2r.pdf (56W) +5tb6 1.79 2016 5.82 Kd=1.53uM // 5luu.pdf (77X) +6bs3 2.30 2019 5.82 Kd=1.5uM // 6bs3.pdf (ADP) +6ced 1.70 2018 5.82 Kd=1.5uM // 6ce6.pdf (EYA) +6ftp 1.80 2018 5.82 Kd=1.5uM // 5om2.pdf (DM2) +6i14 1.73 2019 5.82 Kd=1.5uM // 6i0z.pdf (GZN) +4do5 1.51 2012 5.83 Ki=1.48uM // 4do4.pdf (DGJ) +4km2 1.40 2013 5.84 Kd=1.43uM // 4klx.pdf (TOP) +5dw2 1.12 2016 5.84 Kd=1.44uM // 5dw1.pdf (5GD) +6bm5 1.50 2018 5.84 Kd=1.43uM // 6bdy.pdf (SAM) +1k4g 1.70 2002 5.85 Ki=1.4uM // 1k4g.pdf (AIQ) +1o2w 1.38 2003 5.85 Ki=1.4uM // 1o2w.pdf (847) +1ogz 2.30 2003 5.85 Kd=1.4uM // 1ogz.pdf (EQU) +1q54 1.93 2003 5.85 Ki=1.4uM // 1q54.pdf (BHI) +1qbn 1.80 2000 5.85 Ki=1400nM // 1qbn.pdf (688) +1u1w 1.35 2004 5.85 Kd=1.4uM // 1u1w.pdf (3HA) +2pu1 1.80 2007 5.85 Ki=1.4uM // 2pty.pdf (FSG) +2r3t 1.80 2008 5.85 Ki=1.4uM // 2r38.pdf (G4G) +2vmf 2.10 2008 5.85 Kd=1400nM // 2vjx.pdf (MVL) +2z94 1.78 2007 5.85 Ki=1.4uM // 2z94.pdf (TLD) +3e5u 1.83 2008 5.85 Kd=1.4uM // 3e5u.pdf (3C4) +3ehy 1.90 2009 5.85 Ki=1.4uM // 3ehx.pdf (TBL) +4b6r 2.00 2012 5.85 Ki=1420nM // 4b6o.pdf (3DQ) +4des 1.75 2012 5.85 Kd=1.40uM // 4der.pdf (57D) +4qdk 1.70 2014 5.85 Kd=1.4uM // 4qdk.pdf (SAH) +4rww 1.60 2014 5.85 Kd=1.4uM // 4rww.pdf (2BA) +5egu 2.21 2016 5.85 Kd=1.4uM // 5egu.pdf (5NQ) +5eng 1.30 2016 5.85 Kd=1.4uM // 5eic.pdf (5QN) +5lso 2.22 2016 5.85 Kd=1.4uM // 5lso.pdf (6-mer) +5mme 1.35 2017 5.85 Kd=1.4uM // 5eic.pdf (8Q6) +5ndf 2.30 2017 5.85 Ki=1.4uM // 5ndf.pdf (LU2) +5oq8 2.00 2017 5.85 Ki=1.41uM // 5oop.pdf (A0Q) +6d18 1.35 2019 5.85 Ki=1.4uM // 6d15.pdf (GTV) +6pvv 1.65 2019 5.85 Ki=1.4uM // 6pvu.pdf (5FA) +4azc 2.09 2013 5.86 Kd=1.38uM // 4az5.pdf (NGW) +4jne 1.96 2013 5.86 Kd=1.38uM // 4jn4.pdf (ATP) +4xya 2.05 2015 5.86 Kd=1370nM // 4xy8.pdf (43S) +3tcg 2.00 2011 5.87 Kd=1.36uM // 3tcf.pdf (3-mer) +5eh5 1.21 2016 5.87 Kd=1.35uM // 5eh5.pdf (XCZ) +5lif 1.31 2016 5.87 Kd=1.34uM // 5lif.pdf (6XO) +5za7 1.70 2018 5.87 Ki=1356nM // 5za7.pdf (HMX) +6gj8 1.65 2019 5.87 Kd=1.36uM // 6gj5.pdf (F0K) +4cfl 1.32 2014 5.88 Kd=1.33uM // 4cfk.pdf (8DQ) +4zei 2.30 2015 5.88 Kd=1.33uM // 4ra1.pdf (LAO) +6fmc .90 2018 5.88 Kd=1.32uM // 6fmc.pdf (DUE) +1b3l 2.00 1998 5.89 Kd=1300nM // 1b3l.pdf (3-mer) +1e1x 1.85 2001 5.89 Ki=1.3uM // 1e1x.pdf (NW1) +1ydk 1.95 2005 5.89 Kd=1.3uM // 1ydk.pdf (GTX) +2brm 2.20 2005 5.89 Ki=1.3uM // 2brm.pdf (DFZ) +2tmn 1.60 1989 5.89 Ki=1.3uM // 2tmn.pdf (0FA) +3eeb 2.10 2008 5.89 Kd=1.3uM // 3eeb.pdf (IHP) +3h1x 1.40 2009 5.89 Kd=1.3uM // 3h1x.pdf (IMN) +3qgw 2.10 2011 5.89 Ki=1.3uM // 3qgw.pdf (L7A) +3uev 1.90 2011 5.89 Kd=1.29uM // 3ueu.pdf (MYR) +4arb 2.25 2012 5.89 Kd=1.3uM // 4ara.pdf (C57) +4de0 1.12 2012 5.89 Ki=1.3uM // 4dds.pdf (0JB) +4wk1 1.98 2014 5.89 Kd=1.3uM // 4wk1.pdf (2BA) +5fsy 1.70 2016 5.89 Kd=1.3uM // 5fsx.pdf (AR6) +5t8p 2.32 2017 5.89 Ki=1.28uM // 5t8f.pdf (774) +6dpx 1.90 2018 5.89 Ki=1.3uM // 6dpt.pdf (H7G) +6eq2 1.80 2018 5.89 Kd=1.3uM // 6eq2.pdf (BU8) +1v2n 1.80 2004 5.90 Ki=1.25uM // 1v2n.pdf (BBA) +2weq 2.20 2009 5.90 Kd=1.27uM // 2wep.pdf (GDM) +3old 2.00 2011 5.90 Ki=1254.9nM // 3old.pdf (6-mer) +5fhn 1.60 2016 5.90 Ki=1.27uM // 5fhm.pdf (5XO) +5lvl 1.40 2016 5.90 Kd=1.25uM // 5lvl.pdf (537) +6md0 1.95 2019 5.90 Kd=1.27uM // 5ugm.pdf (OLA) +1ugx 1.60 2003 5.91 Kd=1.24uM // 1ugx.pdf (GAL-MGC) +3ebp 2.00 2009 5.91 Ki=1.24uM // 3ebo.pdf (CPB) +4csd 1.35 2014 5.91 Kd=1.23uM // 4csd.pdf (MFU) +5cp5 1.79 2016 5.91 Kd=1.234uM // 5coi.pdf (EB0) +6ey9 2.00 2018 5.91 Kd=1.24uM // 6ei5.pdf (C4N) +1a4w 1.80 1998 5.92 Ki=1.2uM // 1a4w.pdf (QWE) +1jao 2.40 1996 5.92 Ki=1.2uM // 1jao.pdf (0D3) +1kyv 2.40 2002 5.92 Kd=1.2uM // 1kyv.pdf (RBF) +1ndv 2.30 2003 5.92 Ki=1200nM // 1ndv.pdf (FR0) +1o0h 1.20 2003 5.92 Ki=1.2uM // 1o0h.pdf (ADP) +1pph 1.90 1994 5.92 Ki=1.2uM // 1pph.pdf (0ZG) +1qf2 2.06 1999 5.92 Ki=1200nM // 1qf2.pdf (TI3) +1qka 1.80 1999 5.92 Kd=1200nM // 1qka.pdf (3-mer) +1yds 2.20 1997 5.92 Ki=1.2uM // 1yds.pdf (IQS) +1yet 1.90 1998 5.92 Kd=1.2uM // 1yet.pdf (GDM) +2ans 2.50 1999 5.92 Kd=1.2uM // 2ans.pdf (2AN) +2xn3 2.09 2011 5.92 Kd=1198nM // 2xn3.pdf (ID8) +3kgu 1.85 2010 5.92 Kd=1.2uM // 3kgt.pdf (GEN) +3neo 2.00 2010 5.92 Kd=1.2uM // 3nee.pdf (G24) +3r4m 1.70 2011 5.92 Ki=1.2uM // 3r4m.pdf (WOE) +3zv7 2.26 2012 5.92 Ki=1.2uM // 3zv7.pdf (NHG) +4kyh 2.50 2013 5.92 Ki=1.2uM // 4kyh.pdf (ZST) +4lkk 2.49 2013 5.92 Kd=1.20uM // 4kol.pdf (2-mer) +4rdn 2.10 2014 5.92 Kd=1.2uM // 4rdn.pdf (6MD) +4u0f 2.22 2014 5.92 Kd=1.2uM // 4u0a.pdf (3A8) +4y5d 1.20 2015 5.92 Kd=1.2uM // 4y59.pdf (MT6) +5ivc 1.57 2016 5.92 Kd=1.2uM // 5isl.pdf (6E7) +5owl 2.23 2018 5.92 Ki=1.2uM // 5owh.pdf (B0K) +6eux 2.05 2017 5.92 Kd=1.2uM // 6euv.pdf (BYB) +6gw4 2.30 2018 5.92 Kd=1.2uM // 6gvz.pdf (CHO) +6mh1 1.60 2019 5.92 Kd=1.2uM // 6mh1.pdf (JQP) +6r8w 1.40 2019 5.92 Kd=1.2uM // 6r8l.pdf (JVH) +1fv0 1.70 2002 5.93 Ki=1.18uM // 1fv0.pdf (9AR) +6ej3 1.94 2018 5.93 Ki=1179nM // 6ej2.pdf (B7T) +1kv1 2.50 2002 5.94 Kd=1.16uM // 1kv1.pdf (BMU) +3lmk 2.44 2010 5.94 Ki=1.16uM // 3lmk.pdf (GLU) +4mr3 1.68 2013 5.94 Kd=1142nM // 4mr3.pdf (1K0) +4ra1 1.75 2015 5.94 Kd=1.16uM // 4ra1.pdf (ALX-BNX) +5y13 1.75 2018 5.94 Ki=1.16uM // 5y0f.pdf (8K0) +2weh 2.10 2009 5.95 Kd=1125nM // 2weg.pdf (FB1) +5a6k 2.10 2015 5.95 Ki=1130nM // 5a6k.pdf (NSG) +6epa 1.82 2018 5.95 Kd=1.13uM // 6epa.pdf (BNQ) +6fz4 1.85 2019 5.95 Ki=1.12uM // 6fz4.pdf (EC8) +1b9j 1.80 1999 5.96 Kd=1100nM // 1b9j.pdf (3-mer) +1d6w 2.00 2000 5.96 Ki=1100nM // 1d6w.pdf (00R) +1nl9 2.40 2003 5.96 Ki=1.1uM // 1nl9.pdf (989) +1o36 1.70 2003 5.96 Ki=1.1uM // 1o36.pdf (607) +1q8u 1.90 2003 5.96 Kd=1.1uM // 1q8u.pdf (H52) +2j79 1.94 2006 5.96 Kd=1.1uM // 2j79.pdf (GTL) +2xht 2.27 2010 5.96 Kd=1.1uM // 2xdk.pdf (C0Y) +3wz6 1.40 2015 5.96 Ki=1.1uM // 3wz6.pdf (IXZ) +4d4d 1.40 2015 5.96 Kd=1.1uM // 4d4b.pdf (MAN-IFM) +4de1 1.26 2012 5.96 Ki=1.1uM // 4dds.pdf (0J6) +4msc 2.47 2014 5.96 Ki=1.1uM // 4lkq.pdf (2ZT) +4w9i 2.40 2014 5.96 Kd=1.10uM // 4w9c.pdf (3JS) +4zw8 2.00 2016 5.96 Ki=1.1uM // 4zw3.pdf (4T2) +5od1 1.34 2018 5.96 Ki=1.1uM // 5od1.pdf (9RQ) +5ovc 1.55 2018 5.96 Kd=1.1uM // 5ovc.pdf (7-mer) +5ttw 1.74 2017 5.96 Kd=1.1uM // 5ttw.pdf (5-mer) +5umx 1.59 2018 5.96 Kd=1.1uM // 5umw.pdf (RBF) +5vcw 2.25 2017 5.96 Kd=1105nM // 5v5y.pdf (93J) +6d9s 2.11 2019 5.96 Kd=1.1uM // 6d9r.pdf (G4P) +6eqp 2.35 2017 5.96 Kd=1.1uM // 6ep4.pdf (BUW) +1uwt 1.95 2004 5.97 Ki=1.08uM // 1uwt.pdf (GTL) +4fm8 1.90 2012 5.97 Kd=1.06uM // 4fm7.pdf (0UQ) +4nkt 1.90 2013 5.97 Kd=1.08uM // 4nkt.pdf (2KH) +4tjz .87 2015 5.97 Kd=1.07uM // 3wvm.pdf (DKA) +4yx4 1.01 2016 5.97 Kd=1073.4nM // 4yx4.pdf (FB2) +1uwu 1.95 2004 5.98 Ki=1.04uM // 1uwu.pdf (GOX) +6jb4 1.63 2019 5.98 Kd=1.04uM // 6j9w.pdf (MAL) +3e12 1.70 2009 5.99 Kd=1.02uM // 3e0i.pdf (KD0) +3huc 1.80 2010 5.99 Kd=1030nM // 3hub.pdf (G97) +4az5 1.73 2013 5.99 Kd=1.02uM // 4az5.pdf (NGW) +6jbb 1.95 2019 5.99 Kd=1.03uM // 6j9w.pdf (SUC) +1a1e 2.20 1998 6.00 Kd=1uM // 1a1e.pdf (4-mer) +1ado 1.90 1997 6.00 Kd=1uM // 1ado.pdf (13P) +1c5s 1.36 2000 6.00 Ki=1.0uM // 1c5s.pdf (ESX) +1ceb 2.07 1996 6.00 Kd=1uM // 1ceb.pdf (AMH) +1d2e 1.94 1999 6.00 Kd=1uM // 1d2e.pdf (GDP) +1f0t 1.80 2000 6.00 Ki=1000nM // 1f0t.pdf (PR1) +1jq8 2.00 2002 6.00 Ki=1.01uM // 1jq8.pdf (5-mer) +1ssq 1.85 2004 6.00 Ki=1uM // 1ssq.pdf (CYS) +1xk5 2.40 2005 6.00 Kd=1.0uM // 1xk5.pdf (TPG) +2bvd 1.60 2005 6.00 Ki=1uM // 2bvd.pdf (ISX) +2gh9 1.95 2007 6.00 Kd=1uM // 2gh9.pdf (MLR) +2izl 1.48 1998 6.00 Kd=1uM // 2izl.pdf (IMI) +2r43 1.58 2008 6.00 Ki=1uM // 2r38.pdf (G3G) +2rcn 2.25 2008 6.00 Kd=1.0uM // 2rcn.pdf (GDP) +2vqt 2.10 2008 6.00 Ki=1.0uM // 2vjx.pdf (15A) +2wf5 1.30 2009 6.00 Kd=1uM // 2wf5.pdf (BG6) +3ddg 1.74 2008 6.00 Ki=1uM // 3ddf.pdf (GB7) +3l4w 2.00 2010 6.00 Ki=1.0uM // 3l4t.pdf (MIG) +3nex 1.70 2010 6.00 Kd=1.0uM // 3nee.pdf (G24) +3ucj 1.85 2011 6.00 Ki=1uM // 3ucj.pdf (AZM) +3uil 2.20 2012 6.00 Kd=1.0uM // 3t2v.pdf (DAO) +4bb9 1.47 2013 6.00 Kd=1uM // 4bb9.pdf (F1P) +4kwg 2.10 2014 6.00 Ki=1.0uM // 4kwf.pdf (2AK) +4p3h 1.45 2014 6.00 Kd=1.0uM // 4p2t.pdf (25G) +4rr6 1.88 2015 6.00 Kd=1.0uM // 4rr6.pdf (A3S) +5f0f 1.76 2016 6.00 Kd=1uM // 5eyr.pdf (5TD) +5f1r 2.25 2016 6.00 Kd=1uM // 5f1r.pdf (42O) +5j82 2.17 2017 6.00 Kd=1000nM // 5j20.pdf (6GV) +5kcb 2.10 2016 6.00 Kd=0.99uM // 5kat.pdf (ET) +5vd1 1.70 2017 6.00 Kd=990nM // 5v5y.pdf (P48) +6f90 2.40 2018 6.00 Ki=1.0uM // 6f90.pdf (MVL) +6qgf 1.34 2019 6.00 Kd=1.0uM // 6qgf.pdf (J0T) +1b5h 1.90 1998 6.01 Kd=0.97uM // 1b5h.pdf (3-mer) +1eb2 2.00 2002 6.01 Ki=980nM // 1eb2.pdf (BPO) +2vl4 1.90 2008 6.01 Ki=975nM // 2vjx.pdf (MNM) +4b6s 1.90 2012 6.01 Ki=970nM // 4b6o.pdf (2HN) +5mmg 1.23 2017 6.01 Kd=0.970uM // 5eic.pdf (UT0) +5uez 1.51 2017 6.01 Ki=970nM // 5ueu.pdf (89G) +3coy 2.03 2008 6.02 Kd=0.96uM // 3cow.pdf (53H) +3f3c 2.10 2008 6.02 Ki=950nM // 3f3a.pdf (PFF) +3su6 1.10 2012 6.02 Ki=958nM // 3su0.pdf (SU3) +3zq9 1.86 2011 6.02 Ki=0.95uM // 2yjq.pdf (NOY-BGC) +4og4 1.45 2014 6.02 Kd=952nM // 4og3.pdf (2VK) +5er1 2.00 1991 6.02 Ki=960nM // 5er1.pdf (0HT) +5oht 1.87 2018 6.02 Kd=0.96uM // 5ohs.pdf (9VH) +5yhg 2.03 2018 6.02 Kd=952.3nM // 5yh8.pdf (8UX) +1okl 2.10 1997 6.03 Kd=0.93uM // 1okl.pdf (MNS) +1os0 2.10 2003 6.03 Ki=0.93uM // 1os0.pdf (0PQ) +1sh9 2.50 2004 6.03 Ki=932nM // 1sh9.pdf (RIT) +1t7d 2.47 2004 6.03 Kd=0.94uM // 1t7d.pdf (ARY) +2ce9 2.12 2006 6.03 Kd=0.93uM // 2ce8.pdf (5-mer) +4f9u 1.80 2012 6.03 Ki=944nM // 4f9u.pdf (PBD) +4zb8 2.00 2015 6.03 Kd=0.94uM // 4f0c.pdf (GDS) +5cso 1.78 2015 6.03 Kd=940nM // 5cso.pdf (CTN) +1xbo 2.50 2004 6.04 Ki=0.92uM // 1xbo.pdf (IX1) +4km0 1.30 2013 6.04 Kd=0.91uM // 4klx.pdf (CP6) +4nuc 1.40 2014 6.04 Ki=0.91uM // 4nuc.pdf (435) +4tkj .87 2015 6.04 Kd=0.913uM // 3wvm.pdf (PLM) +6g3v 1.69 2018 6.04 Ki=922.4nM // 6g3q.pdf (FO9) +6hm1 1.54 2019 6.04 Kd=0.91uM // 6hm1.pdf (AO3) +6ic2 1.15 2019 6.04 Ki=917.4nM // 6ic2.pdf (BBJ) +1eoc 2.25 2000 6.05 Ki=0.9uM // 1eoc.pdf (4NC) +3bgb 1.90 2008 6.05 Ki=0.9uM // 3bgb.pdf (LJG) +3iss 2.50 2009 6.05 Ki=0.9uM // 3iss.pdf (EPU) +3ouj 2.30 2010 6.05 Kd=900nM // 3ouj.pdf (AKG) +3pcf 2.15 1998 6.05 Ki=0.9uM // 3pcf.pdf (FHB) +4ara 2.50 2012 6.05 Kd=0.9uM // 4ara.pdf (C56) +4kqp 0.95 2013 6.05 Kd=0.9uM // 4g4p.pdf (GLN) +4m12 2.15 2014 6.05 Kd=0.9uM // 4m0y.pdf (1YZ) +5g2g 1.60 2016 6.05 Kd=0.9uM // 5g2g.pdf (EQU) +5n0f 1.69 2017 6.05 Kd=0.90uM // 5m77.pdf (7K2) +6eln 1.60 2018 6.05 Kd=900nM // 6ei5.pdf (P4A) +1g7q 1.60 2002 6.06 Kd=877nM // 1g7q.pdf (8-mer) +1kjr 1.55 2005 6.06 Kd=0.88uM // 1kjr.pdf (3-mer) +1qb6 1.80 2000 6.06 Ki=870nM // 1qb6.pdf (623) +2fxs 2.00 2007 6.06 Kd=0.87uM // 2fxs.pdf (RDA) +2nnd 1.60 2007 6.06 Kd=0.87uM // 2nnd.pdf (PRZ) +3sfg 2.21 2012 6.06 Kd=0.865uM // 3sfg.pdf (2TU) +4io3 1.66 2013 6.06 Kd=0.87uM // 4io2.pdf (ASP) +4l50 2.10 2013 6.06 Kd=0.88uM // 4l4z.pdf (D8X) +5d3l 1.50 2016 6.06 Kd=0.88uM // 5d24.pdf (57F) +5jhb 2.48 2017 6.06 Kd=873nM // 5jha.pdf (6K5) +6ge7 2.30 2018 6.06 Kd=0.867uM // 6ge7.pdf (EW8) +1jmg 2.20 1998 6.07 Kd=0.85uM // 1jmg.pdf (UMP) +2gst 1.80 1993 6.07 Ki=0.85uM // 2gst.pdf (GPS) +2w5g 1.70 2009 6.07 Ki=860nM // 2w5g.pdf (ATP) +3b25 1.75 2011 6.07 Kd=0.86uM // 3b24.pdf (B2K) +3c89 1.58 2008 6.07 Ki=845nM // 3c88.pdf (5-mer) +3fvl 1.85 2010 6.07 Ki=0.86uM // 3fvl.pdf (BHK) +3owj 1.85 2010 6.07 Ki=0.86uM // 3owj.pdf (1EL) +6uh0 1.31 2019 6.07 Ki=853.1nM // 6ugn.pdf (PX7) +1nhz 2.30 2003 6.08 Ki=0.84uM // 1nhz.pdf (486) +2wc3 2.00 2009 6.08 Ki=0.83uM // 2wbg.pdf (AM3) +2wej 1.45 2009 6.08 Kd=839nM // 2weg.pdf (FB2) +3bkk 2.17 2008 6.08 Ki=0.83uM // 3bkk.pdf (KAF) +3iw5 2.50 2009 6.08 Kd=0.839uM // 3iw5.pdf (DF3) +4kp5 1.45 2013 6.08 Kd=833nM // 4kni.pdf (E1F) +5h9r 1.58 2016 6.08 Kd=0.84uM // 4y24.pdf (TGZ) +5u0y 1.88 2017 6.08 Kd=0.83uM // 5u0v.pdf (7PJ) +6qz5 2.00 2019 6.08 Kd=0.83uM // 6qxj.pdf (JLE) +1o2n 1.50 2003 6.09 Ki=0.81uM // 1o2n.pdf (762) +1ogx 2.00 2003 6.09 Kd=0.81uM // 1ogx.pdf (EQU) +1w9u 1.85 2004 6.09 Kd=0.81uM // 1w9u.pdf (5-mer) +3p8z 1.70 2010 6.09 Ki=0.82uM // 3p8z.pdf (36A) +5d26 1.82 2016 6.09 Kd=0.81uM // 5d24.pdf (L28) +5e7n 1.21 2016 6.09 Kd=0.81uM // 5e7n.pdf (5KR) +5fso 1.67 2017 6.09 Kd=0.81uM // 5fsi.pdf (S76) +6dsp 1.37 2019 6.09 Kd=0.81uM // 6dsp.pdf (PAV) +6eed 1.50 2018 6.09 Ki=812nM // 6eed.pdf (J6A) +6hpw 1.90 2018 6.09 Kd=807nM // 6hpw.pdf (GKT) +1azm 2.00 1994 6.10 Ki=0.8uM // 1azm.pdf (AZM) +1dzk 1.48 2000 6.10 Kd=0.8uM // 1dzk.pdf (PRZ) +1lgt 1.70 2002 6.10 Kd=0.8uM // 1lgt.pdf (BP3) +1m2q 1.79 2003 6.10 Ki=0.80uM // 1m2q.pdf (MNX) +2e7f 2.20 2007 6.10 Kd=0.79uM // 2e7f.pdf (C2F) +2ewb 1.85 2006 6.10 Ki=0.8uM // 2ewb.pdf (ZED) +2flr 2.35 2007 6.10 Ki=0.8uM // 2flr.pdf (7NH) +2p7a 2.30 2008 6.10 Kd=0.788uM // 2p7a.pdf (43M) +2wed 1.50 1998 6.10 Ki=0.8uM // 2wed.pdf (PP6) +2yay 1.86 2011 6.10 Kd=0.8uM // 2yay.pdf (DUP) +3c8b 1.47 2008 6.10 Ki=786nM // 3c88.pdf (5-mer) +3cke 2.40 2008 6.10 Ki=0.8uM // 3bnx.pdf (FDF) +3v2n 1.80 2013 6.10 Kd=0.8uM // 3v2n.pdf (MYR) +4gah 2.30 2012 6.10 Kd=0.8uM // 4gah.pdf (0ET) +4kxn 1.90 2014 6.10 Kd=0.8uM // 4kxl.pdf (6K6) +4kzq 2.25 2013 6.10 Kd=788nM // 4bs4.pdf (DFL) +4l19 1.66 2014 6.10 Ki=0.8uM // 4l19.pdf (1UA) +4r5t 1.98 2014 6.10 Ki=0.8uM // 4r5t.pdf (R5T) +5efh 2.16 2016 6.10 Ki=800nM // 5edu.pdf (FKS) +6mlo 1.72 2019 6.10 Kd=0.8uM // 6mku.pdf (ARG) +1g32 1.90 2001 6.11 Ki=780nM // 1g32.pdf (R11) +1m2p 2.00 2003 6.11 Ki=0.78uM // 1m2p.pdf (HNA) +1o2z 1.65 2003 6.11 Ki=0.78uM // 1o2z.pdf (312) +2qnq 2.30 2008 6.11 Ki=0.77uM // 2pqz.pdf (QN3) +4kao 2.39 2013 6.11 Kd=0.77uM // 4k8a.pdf (KAO) +4m7j 1.95 2014 6.11 Kd=0.781uM // 4m7j.pdf (3-mer) +4tqn 1.70 2015 6.11 Kd=0.77uM // 4tqn.pdf (UL4) +5f1x 1.90 2016 6.11 Kd=780nM // 5evz.pdf (ATP) +5kax 2.00 2016 6.11 Kd=0.78uM // 5kat.pdf (RHQ) +6b4d 1.20 2018 6.11 Ki=0.78uM // 6b4d.pdf (53X) +6hq7 2.46 2019 6.11 Kd=0.769uM // 6hq3.pdf (PCG) +1nc1 2.00 2003 6.12 Ki=0.75uM // 1nc1.pdf (MTH) +1x8r 1.50 2005 6.12 Ki=750nM // 1x8r.pdf (SC1) +2fgv 1.50 2006 6.12 Kd=760nM // 2fgv.pdf (5-mer) +2p2a 2.26 2007 6.12 Ki=0.75uM // 2p2a.pdf (MP9) +2wvt 1.80 2010 6.12 Kd=755nM // 2wvs.pdf (FHN) +3qfy 2.30 2011 6.12 Ki=0.75uM // 3qfy.pdf (IFM-SO4) +4ayp 0.85 2013 6.12 Kd=755nM // 4ayp.pdf (SMD) +4hp0 1.19 2013 6.12 Kd=0.76uM // 4hp0.pdf (4-mer) +4k4j 2.00 2013 6.12 Kd=0.752uM // 4k4j.pdf (1O8) +6fmj 2.45 2018 6.12 Kd=0.76uM // 6fmi.pdf (DV5) +6ugn 1.41 2019 6.12 Ki=763.5nM // 6ugn.pdf (Q77) +6j72 2.20 2019 6.13 Kd=0.74uM // 6j72.pdf (GTP) +2c97 2.00 2006 6.14 Kd=0.72uM // 2c97.pdf (JCL) +2fqt 1.79 2006 6.14 Ki=0.72uM // 2fqt.pdf (H1D) +2zym 1.80 2009 6.14 Kd=0.73uM // 2zym.pdf (ACX) +4zx1 1.50 2015 6.14 Ki=725nM // 4zwx.pdf (5L3) +5nk9 1.59 2017 6.14 Kd=724nM // 5njz.pdf (912) +5u49 2.22 2017 6.14 Kd=0.73uM // 5u48.pdf (S2L) +1u0g 1.70 2004 6.15 Ki=0.7uM // 1u0g.pdf (E4P) +1zs0 1.56 2006 6.15 Ki=700nM // 1zs0.pdf (EIN) +2r75 1.40 2008 6.15 Kd=714nM // 2r75.pdf (01G) +3arw 1.50 2011 6.15 Kd=0.7uM // 3arp.pdf (CTI) +4f6u 2.10 2013 6.15 Kd=0.70uM // 4f6s.pdf (0SR) +5dit 2.25 2015 6.15 Ki=0.7uM // 5dit.pdf (5B8) +5ftg 1.45 2016 6.15 Kd=0.7uM // 5ftg.pdf (NBR) +5wxh 1.30 2017 6.15 Kd=0.7uM // 5wxg.pdf (7-mer) +6eq3 1.80 2018 6.15 Kd=0.7uM // 6eq2.pdf (BU5) +6g98 2.47 2018 6.15 Kd=710nM // 6fe0.pdf (ER5) +6guk 1.30 2018 6.15 Kd=715nM // 6gu2.pdf (FC8) +6mu3 2.33 2018 6.15 Kd=0.7uM // 1zls.pdf (4-mer) +1ppc 1.80 1994 6.16 Ki=0.69uM // 1ppc.pdf (MID) +2i4j 2.10 2007 6.16 Kd=684.8nM // 2i4j.pdf (DRJ) +4o04 1.82 2014 6.16 Ki=0.69uM // 4o04.pdf (2Q8) +5nwi 2.35 2017 6.16 Kd=0.69uM // 5nwi.pdf (5-mer) +6ugp 1.31 2019 6.16 Ki=685.5nM // 6ugn.pdf (Q7A) +1a9q 2.00 1998 6.17 Kd=0.68uM // 1a9q.pdf (HPA) +1d6v 2.00 2000 6.17 Kd=670nM // 1d6v.pdf (HOP) +1k1o 2.00 2001 6.17 Ki=675nM // 1k1o.pdf (IGN) +1ndy 2.00 2003 6.17 Ki=680nM // 1ndy.pdf (FR3) +1yc1 1.70 2005 6.17 Kd=680nM // 1yc1.pdf (4BC) +3bkl 2.18 2008 6.17 Ki=0.679uM // 3bkk.pdf (KAW) +3hk1 1.70 2009 6.17 Ki=0.67uM // 3hk1.pdf (B64) +4aq4 1.80 2012 6.17 Kd=0.68uM // 4aq4.pdf (G3P) +4b9k 2.00 2012 6.17 Ki=0.67uM // 4b95.pdf (TG0) +4fht 2.15 2013 6.17 Kd=0.67uM // 4fht.pdf (DHB) +4pfu 2.05 2014 6.17 Kd=0.67uM // 4pft.pdf (MAB) +5fnt 1.79 2016 6.17 Kd=0.67uM // 5fnq.pdf (0PL) +6r8l 1.64 2019 6.17 Kd=0.670uM // 6r8l.pdf (JUZ) +1xhy 1.85 2005 6.18 Ki=662nM // 1xhy.pdf (KAI) +3c8a 1.52 2008 6.18 Ki=660nM // 3c88.pdf (5-mer) +3w9r 1.90 2014 6.18 Kd=0.66uM // 3w9r.pdf (A8S) +4q6e 1.12 2014 6.18 Kd=0.667uM // 4q6d.pdf (KR5) +1iy7 2.00 2003 6.19 Ki=0.64uM // 1iy7.pdf (CXA) +1tq4 1.95 2004 6.19 Kd=0.64uM // 1tq4.pdf (GDP) +1v2k 2.00 2004 6.19 Ki=0.65uM // 1v2k.pdf (ZEN) +2bt9 0.94 2005 6.19 Kd=0.64uM // 2bt9.pdf (MFU) +2qbu 2.10 2008 6.19 Kd=0.645uM // 2qbu.pdf (SAH) +3u5l 1.39 2011 6.19 Kd=0.64uM // 3u5l.pdf (08K) +4wrb 1.81 2015 6.19 Ki=0.65uM // 4wr8.pdf (3TW) +5u0z 2.29 2017 6.19 Kd=0.65uM // 5u0v.pdf (7PM) +1owe 1.60 2003 6.20 Ki=631nM // 1owe.pdf (675) +1sqt 1.90 2004 6.20 Ki=0.63uM // 1sqt.pdf (UI3) +2aj8 2.11 2006 6.20 Ki=638nM // 2aj8.pdf (SC3) +4ad2 2.10 2012 6.20 Kd=625nM // 4acz.pdf (GLC-IFM) +4k6i 2.10 2013 6.20 Kd=0.629uM // 4k4j.pdf (9RA) +4ufi 2.40 2015 6.20 Ki=630nM // 4ufh.pdf (AGK) +1b3h 2.00 1998 6.21 Kd=0.62uM // 1b3h.pdf (3-mer) +3s8n 1.71 2011 6.21 Kd=0.62uM // 3ov1.pdf (5-mer) +3sug 1.80 2012 6.21 Ki=620nM // 3su0.pdf (SUE) +4cg9 1.83 2014 6.21 Kd=0.62uM // 4cg8.pdf (GQG) +4mul 1.75 2014 6.21 Kd=610nM // 4mq6.pdf (2DW) +4ymb 1.93 2015 6.21 Ki=0.62uM // 4yma.pdf (4E7) +5en3 1.25 2016 6.21 Kd=620nM // 5en3.pdf (7LU) +5vyy 1.79 2018 6.21 Kd=0.62uM // 5vyy.pdf (9QY) +1l8g 2.50 2002 6.22 Ki=0.6uM // 1l8g.pdf (DBD) +2xda 1.85 2010 6.22 Ki=0.6uM // 2xd9.pdf (JPS) +3acl 2.35 2010 6.22 Kd=0.6uM // 3acl.pdf (3F1) +3ip5 1.35 2010 6.22 Kd=0.6uM // 3ip5.pdf (ALA) +3lpp 2.15 2010 6.22 Ki=0.60uM // 3lpp.pdf (KTL) +3p2e 1.68 2010 6.22 Kd=0.6uM // 3p2e.pdf (SAH) +3pd9 2.10 2010 6.22 Ki=600nM // 3pd8.pdf (HA5) +4bqg 1.90 2013 6.22 Kd=0.60uM // 4bqg.pdf (50Q) +4m0e 2.00 2013 6.22 Ki=0.6uM // 4m0e.pdf (1YL) +4mdn 1.91 2013 6.22 Ki=0.6uM // 4mdn.pdf (Y30) +4nja 2.20 2014 6.22 Kd=600nM // 4nj9.pdf (2M9) +6eiz 1.85 2018 6.22 Ki=0.6uM // 6eiz.pdf (FOH) +6gjn 1.70 2018 6.22 Kd=0.6uM // 6gjn.pdf (F0Q) +6hgi 1.52 2019 6.22 Kd=0.6uM // 6hgd.pdf (C0R) +1m7d 2.30 2003 6.23 Kd=0.59uM // 1m7d.pdf (3-mer) +4w9j 2.20 2014 6.23 Kd=0.588uM // 4w9c.pdf (3JH) +5wa8 1.30 2017 6.23 Kd=0.587uM // 5kly.pdf (9ZA) +5y12 1.75 2018 6.23 Ki=0.59uM // 5y0f.pdf (8JX) +6qr4 1.52 2019 6.23 Kd=0.59uM // 6qr4.pdf (JD8) +3vh9 1.29 2012 6.24 Ki=0.58uM // 3vh9.pdf (HQY) +5lwd 1.23 2016 6.24 Kd=0.57uM // 5lif.pdf (79E) +6eir 2.40 2018 6.24 Ki=575nM // 6eif.pdf (B6H) +6hh3 1.82 2018 6.24 Ki=0.58uM // 6g1p.pdf (A1R) +6i61 1.65 2019 6.24 Kd=569.0nM // 6i61.pdf (H3W) +1gnm 2.30 1996 6.25 Ki=560nM // 1gnm.pdf (U0E) +2o4z 2.10 2007 6.25 Ki=566nM // 2o4z.pdf (HSW) +2zdn 1.98 2008 6.25 Kd=562nM // 2zdk.pdf (49U) +3rf4 1.80 2011 6.25 Ki=0.56uM // 3rf4.pdf (FUN) +4bcp 2.26 2013 6.25 Ki=568nM // 4bcg.pdf (T3C) +1wcq 2.10 2005 6.26 Ki=0.55uM // 1wcq.pdf (DAN) +3bgz 2.40 2007 6.26 Ki=0.55uM // 3bgp.pdf (VX3) +3su4 2.25 2012 6.26 Ki=554nM // 3su0.pdf (SU3) +4r4t 1.28 2014 6.26 Kd=0.55uM // 4r4t.pdf (3J0) +4ua8 1.54 2014 6.26 Kd=550nM // 4ua8.pdf (MLR) +4wiv 1.56 2014 6.26 Kd=550nM // 4wiv.pdf (3P2) +5oku 2.07 2017 6.26 Kd=0.55uM // 5oei.pdf (0L1) +6f1n 2.09 2018 6.26 Kd=547nM // 6ei5.pdf (C8W) +1pbq 1.90 2003 6.27 Ki=0.54uM // 1pbq.pdf (DK1) +2j94 2.10 2007 6.27 Ki=534nM // 2j94.pdf (G15) +3bfu 1.95 2008 6.27 Ki=531nM // 3bft.pdf (R2P) +4f0c 1.90 2013 6.27 Kd=0.54uM // 4f0c.pdf (GDS) +4r4i 1.40 2014 6.27 Kd=0.54uM // 4r4i.pdf (3HV) +6ugr 1.31 2019 6.27 Ki=533.6nM // 6ugn.pdf (Q71) +1afl 1.70 1998 6.28 Ki=520nM // 1afl.pdf (ATR) +1atl 1.80 1995 6.28 Ki=0.52uM // 1atl.pdf (SLE-TYR) +1w3l 1.04 2004 6.28 Ki=0.52uM // 1w3l.pdf (3-mer) +2aog 1.10 2006 6.28 Ki=0.53uM // 2aog.pdf (2NC) +4djw 1.90 2012 6.28 Ki=0.53uM // 4dju.pdf (0KP) +4q99 1.50 2015 6.28 Ki=0.52uM // 4q7p.pdf (HT4) +4rd6 1.94 2015 6.28 Kd=0.52uM // 4rcy.pdf (GDP) +4zb6 1.80 2015 6.28 Kd=0.53uM // 4f0c.pdf (GDS) +5ia1 2.04 2016 6.28 Kd=530nM // 5i9v.pdf (ZZL) +5ix0 1.72 2016 6.28 Ki=0.519uM // 5iwg.pdf (6EZ) +5lz7 2.10 2016 6.28 Kd=0.53uM // 5lyy.pdf (7BK) +5nz4 1.36 2018 6.28 Kd=520nM // 5nwe.pdf (G39) +2xyt 2.05 2011 6.29 Ki=509.2nM // 2xys.pdf (TC9) +3f48 1.90 2008 6.29 Kd=512nM // 3f3d.pdf (ALA) +3h8b 1.80 2009 6.29 Ki=0.511uM // 3h89.pdf (NSY) +3v2q 2.20 2013 6.29 Kd=0.51uM // 3v2n.pdf (PLM) +4d8z 2.20 2012 6.29 Kd=0.51uM // 4d8a.pdf (0J2) +4lj5 2.40 2014 6.29 Kd=0.51uM // 4lj5.pdf (ADP) +4n7u 1.46 2014 6.29 Kd=0.51uM // 4n7u.pdf (2JA) +4r06 2.22 2016 6.29 Kd=513nM // 4r06.pdf (3E7) +5za8 1.90 2018 6.29 Ki=508nM // 5za7.pdf (27I) +6elo 1.80 2018 6.29 Kd=514nM // 6ei5.pdf (BAW) +6o5a 1.67 2019 6.29 Ki=514nM // 6o48.pdf (2NC) +1d4p 2.07 1999 6.30 Kd=0.5uM // 1d4p.pdf (BPP) +1lag 2.06 1995 6.30 Kd=500nM // 1lag.pdf (HIS) +1wdn 1.94 1998 6.30 Kd=0.5uM // 1wdn.pdf (GLN) +1wm1 2.10 2004 6.30 Ki=0.5uM // 1wm1.pdf (PTB) +2oi2 2.50 2007 6.30 Kd=500nM // 2oi2.pdf (DP6) +2q89 2.30 2008 6.30 Kd=0.5uM // 2q88.pdf (6CS) +2vrj 1.90 2008 6.30 Kd=0.5uM // 2vrj.pdf (NCW) +3ebl 1.90 2008 6.30 Kd=0.5uM // 3ebl.pdf (GA4) +3k5v 1.74 2010 6.30 Kd=0.5uM // 3k5v.pdf (STJ) +3t70 1.80 2012 6.30 Ki=0.5uM // 3t60.pdf (DU4) +4e1k 2.00 2013 6.30 Kd=0.5uM // 4e1k.pdf (0N5) +4eor 2.20 2013 6.30 Ki=500nM // 4eoi.pdf (4SP) +4etz 2.05 2012 6.30 Kd=0.5uM // 4etz.pdf (C2E) +4oag 2.00 2014 6.30 Kd=0.5uM // 4oag.pdf (ADP) +4pow 1.55 2014 6.30 Kd=0.5uM // 4pow.pdf (OP1) +4q08 1.07 2015 6.30 Kd=500nM // 4pyx.pdf (V90) +5d25 1.70 2016 6.30 Kd=0.50uM // 5d24.pdf (56M) +5dhu 2.33 2016 6.30 Ki=0.5uM // 5dhp.pdf (5A8) +5htl 1.37 2016 6.30 Kd=0.5uM // 5htl.pdf (C2E) +6qgg 1.50 2019 6.30 Ki=0.5uM // 6qfi.pdf (J1H) +1nja 2.50 1996 6.31 Kd=0.49uM // 1nja.pdf (DCM) +2bal 2.10 2005 6.31 Kd=490nM // 2bal.pdf (PQA) +2pvu 1.79 2008 6.31 Kd=0.49uM // 2pvu.pdf (LYS) +3q44 1.80 2011 6.31 Ki=490nM // 3q43.pdf (D50) +3u93 1.88 2012 6.31 Ki=494nM // 3u93.pdf (GLU) +3uew 2.00 2011 6.31 Kd=0.49uM // 3ueu.pdf (PLM) +4cpy 1.80 2014 6.31 Ki=491.35nM // 4cpm.pdf (G39) +4d1j 1.80 2014 6.31 Kd=485nM // 4d1j.pdf (DGJ) +4der 1.90 2012 6.31 Kd=0.49uM // 4der.pdf (AGI) +5gmh 2.20 2016 6.31 Kd=0.49uM // 5gmf.pdf (RX8) +5wij 2.04 2018 6.31 Kd=488nM // 5wij.pdf (AQG) +1w3j 2.00 2004 6.32 Kd=484nM // 1w3j.pdf (OXZ) +2wnc 2.20 2009 6.32 Kd=479nM // 2wn9.pdf (TKT) +2zb1 2.50 2008 6.32 Kd=0.48uM // 2zaz.pdf (GK4) +3ebh 1.65 2009 6.32 Ki=478.2nM // 3ebh.pdf (BES) +3w9k 1.80 2013 6.32 Kd=0.48uM // 3w9k.pdf (MYR) +5ekm 1.33 2016 6.32 Kd=0.48uM // 5ekh.pdf (TG5) +5meh 0.95 2016 6.32 Kd=481nM // 5meh.pdf (DMJ) +6pvw 1.60 2019 6.32 Ki=0.48uM // 6pvu.pdf (OZV) +6rot 1.34 2019 6.32 Ki=483.63nM // 5jfd.pdf (KDQ) +6upj 2.34 1997 6.32 Ki=480nM // 6upj.pdf (NIU) +1ex8 1.85 2001 6.33 Kd=0.47uM // 1ex8.pdf (A4P) +2qbr 2.30 2008 6.33 Ki=0.47uM // 2qbp.pdf (910) +4nbl 1.76 2014 6.33 Kd=0.47uM // 4n6g.pdf (2J6) +4zvi 2.20 2015 6.33 Kd=0.47uM // 4zvi.pdf (4S4) +5mrb 2.20 2017 6.33 Kd=471nM // 5mrb.pdf (C5N) +5nk7 1.89 2017 6.33 Kd=468nM // 5njz.pdf (8ZZ) +5u4d 1.55 2017 6.33 Kd=0.47uM // 5u48.pdf (XLO) +1bdq 2.50 1998 6.34 Ki=0.46uM // 1bdq.pdf (IM1) +1w9v 2.00 2005 6.34 Kd=0.46uM // 1w9v.pdf (5-mer) +1xq0 1.76 2005 6.34 Kd=454nM // 1xq0.pdf (4TR) +3cj5 1.92 2008 6.34 Kd=0.46uM // 3ciz.pdf (SX6) +3zk6 2.48 2013 6.34 Kd=0.46uM // 3zk6.pdf (H1I) +4muf 2.50 2014 6.34 Kd=460nM // 4mq6.pdf (2DJ) +4z0k 1.41 2015 6.34 Ki=0.462uM // 4yzu.pdf (4LN) +5kbe 2.50 2016 6.34 Kd=0.46uM // 5kbe.pdf (IPH) +5m04 1.85 2017 6.34 Kd=0.46uM // 5m04.pdf (GDP) +6d5j 1.75 2018 6.34 Kd=0.46uM // 6d55.pdf (FV4) +1cbx 2.00 1994 6.35 Ki=0.45uM // 1cbx.pdf (BZS) +1gjc 1.73 2002 6.35 Ki=0.45uM // 1gjc.pdf (130) +2j7f 2.28 2006 6.35 Kd=445nM // 2j7f.pdf (GI3) +2p09 1.65 2007 6.35 Kd=450nM // 2p05.pdf (ATP) +3ckp 2.30 2008 6.35 Ki=0.449uM // 3ckp.pdf (012) +3ctt 2.10 2009 6.35 Ki=0.45uM // 2jjb.pdf (3CU) +3ed0 2.30 2009 6.35 Kd=0.45uM // 3ed0.pdf (EMO) +3fvh 1.58 2009 6.35 Kd=0.447uM // 3c5l.pdf (7-mer) +3rt8 2.43 2011 6.35 Ki=451nM // 3rt8.pdf (CWD) +5ivv 1.85 2016 6.35 Kd=0.45uM // 5isl.pdf (6EN) +5lz5 2.05 2016 6.35 Kd=0.45uM // 5lyy.pdf (7K4) +5vcz 1.50 2017 6.35 Kd=444nM // 5v5y.pdf (XZN) +6cvf 2.30 2018 6.35 Kd=0.45uM // 6cvf.pdf (CDP) +1c5q 1.43 2000 6.36 Ki=0.44uM // 1c5q.pdf (ESI) +1ela 2.00 1994 6.36 Ki=0.44uM // 1ela.pdf (0Z1) +1o2o 1.63 2003 6.36 Ki=0.44uM // 1o2o.pdf (950) +3oku 1.45 2011 6.36 Ki=440nM // 3oku.pdf (VZ4) +3t6b 2.40 2012 6.36 Kd=0.44uM // 3t6b.pdf (5-mer) +3v2p 1.87 2013 6.36 Kd=0.44uM // 3v2n.pdf (STE) +5ant 2.00 2016 6.36 Kd=0.440uM // 5ans.pdf (RJE) +5d3x 1.69 2016 6.36 Kd=440nM // 5d3v.pdf (4IP) +5ucj 1.69 2018 6.36 Kd=0.44uM // 5uc4.pdf (KU3) +5xo7 1.88 2018 6.36 Kd=0.44uM // 5xo7.pdf (36J) +1gx8 2.40 2002 6.37 Kd=0.43uM // 1gx8.pdf (RTL) +1hbv 2.30 1995 6.37 Ki=430nM // 1hbv.pdf (GAN) +1hms 1.40 1995 6.37 Kd=0.43uM // 1hms.pdf (OLA) +2qpq 1.92 2007 6.37 Kd=0.43uM // 2qpq.pdf (CIT) +2w9h 1.48 2009 6.37 Kd=430nM // 2w9h.pdf (TOP) +2zdk 1.67 2008 6.37 Kd=428nM // 2zdk.pdf (50U) +3qlm 2.50 2011 6.37 Kd=0.431uM // 3qlm.pdf (PLM) +5d0r 2.24 2016 6.37 Kd=0.43uM // 5d0r.pdf (B1T) +5vb6 2.04 2017 6.37 Kd=0.43uM // 5vb5.pdf (927) +6u8b 1.26 2019 6.37 Kd=0.431uM // 6u5m.pdf (Q1M) +2hkf 2.01 2007 6.38 Kd=0.42uM // 2hkf.pdf (9-mer) +4yyt 1.07 2016 6.38 Kd=418.3nM // 4yx4.pdf (S2O) +5nya 1.20 2018 6.38 Ki=415.6nM // 5nxg.pdf (FB2) +5v7a 2.35 2017 6.38 Kd=0.42uM // 5u0v.pdf (8Y7) +6equ 1.65 2017 6.38 Ki=419nM // 6equ.pdf (BVE) +4q4p 1.54 2014 6.39 Kd=407.4nM // 4q4o.pdf (2YO) +5nze 1.69 2018 6.39 Kd=410nM // 5nwe.pdf (G39) +6csq 2.03 2018 6.39 Kd=410nM // 6csp.pdf (F9P) +6gf9 2.10 2018 6.39 Kd=0.411uM // 6ge7.pdf (X90) +6hoq 1.55 2019 6.39 Ki=0.41uM // 6hop.pdf (FER) +10gs 2.20 1998 6.40 Ki=0.4uM // 10gs.pdf (VWW) +1g7v 2.40 2001 6.40 Kd=0.4uM // 1g7v.pdf (PAI) +1i7z 2.30 2001 6.40 Kd=0.4uM // 1i7z.pdf (COC) +1igb 2.30 1996 6.40 Ki=0.4uM // 1igb.pdf (IPO) +1usk 2.00 2003 6.40 Kd=0.40uM // 1usk.pdf (LEU) +1yvm 1.60 2005 6.40 Ki=0.4uM // 1yvm.pdf (TMG) +2y8c 2.10 2012 6.40 Ki=0.4uM // 2y8c.pdf (DUQ) +2zdl 1.80 2008 6.40 Kd=402nM // 2zdk.pdf (45U) +3arq 1.50 2011 6.40 Kd=0.4uM // 3arp.pdf (DM5) +3k1j 2.00 2010 6.40 Kd=0.4uM // 3k1j.pdf (ADP) +3kmc 1.80 2009 6.40 Ki=400nM // 3kmc.pdf (403) +3s72 1.60 2011 6.40 Kd=400nM // 3s71.pdf (EVE) +3tf6 2.35 2011 6.40 Kd=0.40uM // 3tf6.pdf (DBH) +3zll 2.00 2013 6.40 Kd=0.395uM // 4arw.pdf (4WF) +4cga 1.74 2014 6.40 Kd=0.4uM // 4cg8.pdf (QLW) +4eu0 1.70 2012 6.40 Kd=0.4uM // 4etz.pdf (C2E) +4je7 2.10 2014 6.40 Kd=395nM // 4je7.pdf (BB2) +4mss 1.80 2013 6.40 Ki=0.4uM // 4mss.pdf (2CZ) +4xy8 1.70 2015 6.40 Kd=397nM // 4xy8.pdf (43U) +5g61 2.40 2017 6.40 Kd=0.4uM // 5g5z.pdf (FNY) +5hz8 1.12 2016 6.40 Ki=0.4uM // 5hz6.pdf (65Z) +5l8y 2.14 2018 6.40 Ki=398nM // 5g2b.pdf (CVA) +5uk8 2.50 2017 6.40 Kd=0.4uM // 5uk8.pdf (8DV) +6f92 1.90 2018 6.40 Ki=0.4uM // 6f90.pdf (MVL) +6g5u 1.70 2019 6.40 Kd=395nM // 6g5l.pdf (ENN) +6gvz 1.54 2018 6.40 Kd=0.4uM // 6gvz.pdf (CHO) +6idb 2.50 2019 6.40 Kd=0.4uM // 6icw.pdf (3-mer) +1syh 1.80 2005 6.41 Ki=393nM // 1syh.pdf (CPW) +2cgf 2.20 2006 6.41 Kd=0.39uM // 2cgf.pdf (P2N) +2qnp 1.41 2008 6.41 Ki=0.39uM // 2pqz.pdf (QN2) +2xxx 2.10 2011 6.41 Ki=390nM // 2xxx.pdf (GLU) +2zdm 1.93 2008 6.41 Kd=386nM // 2zdk.pdf (46U) +3k5x 1.40 2010 6.41 Ki=390nM // 3itc.pdf (P8D) +3r17 1.70 2011 6.41 Ki=390nM // 3r16.pdf (5UM) +5ihh 1.35 2016 6.41 Kd=390nM // 5en3.pdf (6B5) +5jxn 1.38 2016 6.41 Kd=0.388uM // 5js3.pdf (6NN) +5v79 2.25 2017 6.41 Kd=0.39uM // 5u0v.pdf (8Y4) +6i65 1.50 2019 6.41 Kd=390.4nM // 6i61.pdf (H3Z) +6py0 2.20 2019 6.41 Kd=386nM // 6pxz.pdf (RTL) +1o5a 1.68 2004 6.42 Ki=0.38uM // 1o5a.pdf (696) +2j78 1.65 2006 6.42 Kd=384nM // 2j78.pdf (GOX) +3d2e 2.35 2008 6.42 Kd=0.38uM // 3d2e.pdf (ATP) +4ufh 2.16 2015 6.42 Ki=380nM // 4ufh.pdf (GIF) +5x62 2.20 2017 6.42 Kd=379nM // 5x62.pdf (SAH) +6eiq 2.30 2018 6.42 Ki=383nM // 6eif.pdf (B6Z) +6j1l 2.30 2019 6.42 Kd=380nM // 6j1l.pdf (B6L) +1fh9 1.72 2000 6.43 Ki=0.37uM // 1fh9.pdf (2-mer) +2b07 2.10 2005 6.43 Ki=0.37uM // 2b07.pdf (598) +2fqo 1.87 2006 6.43 Ki=0.37uM // 2fqo.pdf (HYI) +4d3h 2.00 2014 6.43 Kd=0.37uM // 4d3h.pdf (2BA) +4ge1 2.15 2013 6.43 Kd=370nM // 4ge1.pdf (TSS) +4q4r 1.45 2014 6.43 Kd=369.2nM // 4q4o.pdf (SQO) +6eeo 1.72 2018 6.43 Ki=0.37uM // 6ebe.pdf (J6V) +6g9u 1.75 2018 6.43 Kd=370nM // 6fe0.pdf (ETK) +6m8q 2.49 2019 6.43 Kd=370nM // 6m8q.pdf (JBG) +6rtw 1.90 2019 6.43 Kd=370nM // 6rtw.pdf (Y01) +2jh5 2.50 2007 6.44 Ki=367nM // 2jh5.pdf (895) +2pvm 2.00 2008 6.44 Ki=0.36uM // 2pvh.pdf (P29) +3pfp 2.35 2011 6.44 Ki=360nM // 3pfp.pdf (035-036) +4da5 2.40 2013 6.44 Ki=0.36uM // 4da5.pdf (0H7) +4ea2 2.05 2012 6.44 Ki=0.36uM // 4e9u.pdf (RWZ) +4jfk 1.15 2013 6.44 Kd=0.36uM // 4jfi.pdf (JFK) +4q3u 2.50 2014 6.44 Kd=0.36uM // 4q3q.pdf (NNH) +5ivy 1.45 2016 6.44 Kd=0.36uM // 5isl.pdf (6EO) +5ny1 1.10 2018 6.44 Ki=366.7nM // 5nxg.pdf (9E5) +5w44 2.10 2018 6.44 Ki=0.36uM // 5w44.pdf (GY6) +6hqy 2.50 2018 6.44 Kd=367nM // 6hqy.pdf (GKW) +6qr3 1.61 2019 6.44 Kd=0.36uM // 6qr3.pdf (JE8) +3qw5 1.60 2012 6.45 Ki=358nM // 3qw5.pdf (5-mer) +4kwo 1.32 2014 6.45 Ki=353nM // 4kwo.pdf (1UD) +5fut 1.60 2016 6.45 Kd=352nM // 5fut.pdf (PQ7) +5jss 1.19 2016 6.45 Kd=0.354uM // 5js3.pdf (6NG) +1m2r 1.70 2003 6.46 Ki=0.35uM // 1m2r.pdf (MNY) +1r5y 1.20 2004 6.46 Ki=0.35uM // 1r5y.pdf (DQU) +1ro6 2.00 2004 6.46 Ki=350nM // 1ro6.pdf (ROL) +2xd9 1.95 2010 6.46 Ki=0.35uM // 2xd9.pdf (XD9) +2xdx 2.42 2010 6.46 Kd=0.35uM // 2xdk.pdf (WOE) +3o8p 2.10 2010 6.46 Kd=350nM // 3o8p.pdf (BMU) +3pd8 2.48 2010 6.46 Ki=348nM // 3pd8.pdf (HA7) +4m0y 1.70 2014 6.46 Kd=0.35uM // 4m0y.pdf (M0Y) +4n07 1.87 2013 6.46 Kd=0.35uM // 4n07.pdf (2J9) +4ymh 1.88 2015 6.46 Kd=0.35uM // 4ymg.pdf (SAH) +5dbm 1.86 2016 6.46 Kd=0.35uM // 4yk0.pdf (58N) +5efj 1.73 2016 6.46 Ki=350nM // 5edu.pdf (4-mer) +5iwg 1.66 2016 6.46 Ki=0.346uM // 5iwg.pdf (IWX) +5uc4 2.05 2018 6.46 Kd=0.35uM // 5uc4.pdf (83S) +5vb5 2.23 2017 6.46 Kd=0.35uM // 5vb5.pdf (92A) +6epy 2.04 2018 6.46 Kd=0.347uM // 6epy.pdf (RAF) +6qi7 2.50 2019 6.46 Kd=0.35uM // 6qi7.pdf (PLM) +1j01 2.00 2002 6.47 Ki=0.34uM // 1j01.pdf (XIL) +3cm2 2.50 2008 6.47 Ki=340nM // 3clx.pdf (X23) +3s78 1.98 2011 6.47 Kd=340nM // 3s71.pdf (EVJ) +3tfp 2.00 2012 6.47 Ki=0.34uM // 3tfn.pdf (03L) +4mhy 1.38 2014 6.47 Ki=0.342uM // 4mhy.pdf (PBD) +4mq6 1.70 2014 6.47 Kd=340nM // 4mq6.pdf (29W) +4rd3 1.69 2015 6.47 Kd=0.34uM // 4rcy.pdf (GDP) +4zji 1.99 2015 6.47 Kd=340nM // 4zji.pdf (4OQ) +5j8u 1.75 2017 6.47 Kd=340nM // 5j20.pdf (6DL) +5mes 2.24 2017 6.47 Kd=0.34uM // 5ku9.pdf (7LT) +6b4l 2.25 2017 6.47 Ki=0.34uM // 5vkc.pdf (CJY) +6np3 1.15 2019 6.47 Kd=0.34uM // 6np2.pdf (LLL) +1f4g 1.75 2000 6.48 Ki=330nM // 1f4g.pdf (TP4) +1gpn 2.35 2002 6.48 Ki=0.334uM // 1gpn.pdf (HUB) +1rpj 1.80 1999 6.48 Kd=0.33uM // 1rpj.pdf (ALL) +2wnj 1.80 2009 6.48 Kd=330nM // 2wn9.pdf (ZY7) +3g3r 2.00 2009 6.48 Kd=0.33uM // 3g3r.pdf (ANP) +3gsm 2.40 2009 6.48 Ki=0.33uM // 2wca.pdf (VPU) +4e67 2.10 2012 6.48 Kd=330nM // 4e67.pdf (8-mer) +4q3t 2.14 2014 6.48 Kd=0.33uM // 4q3q.pdf (HAR) +5yyf 1.90 2018 6.48 Kd=0.33uM // 5yyf.pdf (7-mer) +6fe0 1.91 2018 6.48 Kd=330nM // 6fe0.pdf (V90) +6ql1 1.42 2019 6.48 Kd=330nM // 6ql1.pdf (V50) +1dl7 2.35 2000 6.49 Kd=0.32uM // 1dl7.pdf (NCH) +3bft 2.27 2008 6.49 Ki=323nM // 3bft.pdf (S2P) +3mho 1.15 2010 6.49 Kd=0.32uM // 3mho.pdf (J43) +3nw3 2.50 2010 6.49 Kd=0.32uM // 3ng4.pdf (MU2) +3s0b 1.22 2011 6.49 Kd=0.32uM // 3s0b.pdf (FNA) +4hw3 2.40 2013 6.49 Ki=0.32uM // 4hw2.pdf (19G) +5cu4 1.56 2016 6.49 Kd=0.320uM // 5cu4.pdf (54S) +5i2f 1.25 2016 6.49 Kd=0.32uM // 5i2e.pdf (BS5) +5nw2 2.20 2017 6.49 Kd=320nM // 5nvv.pdf (9B8) +5tuo 2.50 2017 6.49 Ki=323nM // 5tt3.pdf (1SA) +5vd0 2.13 2017 6.49 Kd=324nM // 5v5y.pdf (8X7) +6ftw 2.16 2019 6.49 Ki=0.32uM // 6ftw.pdf (E6Z) +6q54 1.40 2019 6.49 Ki=0.32uM // 6q54.pdf (HJ8) +2weg 1.10 2009 6.50 Kd=314nM // 2weg.pdf (FBV) +3bwj 2.30 2009 6.50 Kd=0.319uM // 3bwj.pdf (ARX) +4kzu 2.10 2013 6.50 Ki=313nM // 4bs4.pdf (A73) +4mme 2.50 2013 6.50 Kd=318nM // 4mm4.pdf (29Q) +4oc0 1.85 2014 6.50 Ki=318nM // 4oc0.pdf (2R7) +4yxi .96 2016 6.50 Kd=318.8nM // 4yx4.pdf (4J8) +6o5t 2.10 2019 6.50 Ki=0.316uM // 6d15.pdf (L8J) +6rfw 2.18 2019 6.50 Ki=316nM // 6gxq.pdf (K1Q) +2usn 2.20 1998 6.51 Ki=0.31uM // 2usn.pdf (IN8) +2xjj 1.90 2010 6.51 Kd=0.31uM // 2xab.pdf (L81) +3cj4 2.07 2008 6.51 Kd=0.31uM // 3ciz.pdf (SX5) +3hf8 1.85 2010 6.51 Ki=0.31uM // 3hf8.pdf (ML0) +3wmc 2.10 2014 6.51 Ki=0.31uM // 3wmb.pdf (NF6) +4zbi 2.50 2015 6.51 Ki=0.31uM // 4zbf.pdf (4M6) +5jvi 1.12 2016 6.51 Kd=0.31uM // 5js3.pdf (6QC) +5t8o 2.41 2017 6.51 Ki=0.31uM // 5t8f.pdf (76Z) +6faf 1.99 2018 6.51 Ki=306.1nM // 6f3b.pdf (D3B) +6if0 1.80 2019 6.51 Kd=0.31uM // 6if0.pdf (A59) +6nyv 2.43 2019 6.51 Kd=312nM // 6nyv.pdf (LBD) +1alw 2.03 1998 6.52 Ki=0.3uM // 1alw.pdf (ISA) +1g74 1.70 2003 6.52 Kd=0.30uM // 1g74.pdf (OLA) +1k9s 2.00 2001 6.52 Ki=0.30uM // 1k9s.pdf (FM2) +1qy1 1.70 2004 6.52 Kd=0.3uM // 1qy1.pdf (PRZ) +1zhy 1.60 2005 6.52 Kd=300nM // 1zhy.pdf (CLR) +2h4g 2.50 2006 6.52 Ki=0.3uM // 2h4g.pdf (694) +2nn7 1.85 2007 6.52 Kd=0.3uM // 2nmx.pdf (M29) +2nt7 2.10 2007 6.52 Ki=0.30uM // 2nt7.pdf (902) +2oxy 1.81 2007 6.52 Ki=0.30uM // 2oxd.pdf (K17) +2zft 1.76 2009 6.52 Kd=300nM // 2zdk.pdf (10U) +3bva 1.05 2008 6.52 Kd=0.30uM // 3bva.pdf (2NC) +3dx3 1.42 2009 6.52 Ki=300nM // 3dx0.pdf (YTB) +3hzv 1.90 2010 6.52 Kd=0.3uM // 3hzk.pdf (KDA&KDO) +3o9p 2.07 2011 6.52 Kd=0.3uM // 3o9p.pdf (MHI) +3uo4 2.45 2012 6.52 Kd=299nM // 3unj.pdf (0C0) +4dko 1.98 2012 6.52 Kd=0.3uM // 4dko.pdf (0LM) +4dkr 1.80 2012 6.52 Kd=0.30uM // 4dko.pdf (0LJ) +4uj1 1.77 2016 6.52 Ki=300nM // 4uj1.pdf (NVX) +4zeb 1.89 2015 6.52 Kd=0.3uM // 4ra1.pdf (AGR) +5g60 1.99 2017 6.52 Kd=0.3uM // 5g5z.pdf (NYT) +5nw0 2.30 2017 6.52 Kd=300nM // 5nvv.pdf (9BK) +6iez 1.90 2019 6.52 Kd=0.3uM // 6iez.pdf (A50) +2p7g 2.10 2008 6.53 Kd=0.297uM // 2p7a.pdf (2OH) +3wtj 2.24 2015 6.53 Kd=0.297uM // 3wth.pdf (TH4) +1drv 2.20 1997 6.54 Kd=0.29uM // 1drv.pdf (A3D) +1o3l 1.40 2003 6.54 Ki=0.29uM // 1o3l.pdf (678) +2h21 2.45 2006 6.54 Kd=0.29uM // 2h21.pdf (SAM) +2zfs 1.51 2009 6.54 Kd=287nM // 2zdk.pdf (12U) +3d0b 1.74 2008 6.54 Kd=0.29uM // 3d0b.pdf (SNX) +3fuz 1.65 2010 6.54 Ki=290nM // 2zns.pdf (GLU) +3jvs 1.90 2009 6.54 Kd=0.29uM // 3jvr.pdf (AGY) +3sr4 2.50 2011 6.54 Ki=0.29uM // 3sr4.pdf (TT8) +4a4v 2.00 2012 6.54 Kd=0.287uM // 4a4v.pdf (YFD) +4aqh 2.40 2012 6.54 Kd=0.29uM // 4aqh.pdf (TB7) +4ht2 1.45 2013 6.54 Kd=290nM // 4ht0.pdf (V50) +4leq 1.41 2014 6.54 Kd=288nM // 4kwo.pdf (1WK) +4pv5 2.30 2015 6.54 Ki=0.29uM // 4pv5.pdf (CBW) +4rfr 1.50 2016 6.54 Kd=0.29uM // 4rfr.pdf (RHN) +4uac 1.60 2014 6.54 Kd=288nM // 4ua8.pdf (ACR) +4w9k 2.10 2014 6.54 Kd=0.291uM // 4w9c.pdf (3JO) +5cqu 2.35 2015 6.54 Kd=290nM // 5cqu.pdf (JRJ) +6gfs 2.00 2018 6.54 Kd=0.291uM // 6ge7.pdf (F15) +6u8o 1.60 2019 6.54 Kd=0.289uM // 6u5m.pdf (Q1G) +1dhj 1.80 1994 6.55 Kd=281nM // 1dhj.pdf (MTX) +1hmr 1.40 1995 6.55 Kd=0.28uM // 1hmr.pdf (ELA) +1hp5 2.10 2001 6.55 Ki=280nM // 1hp5.pdf (NGT) +1n4h 2.10 2003 6.55 Ki=0.28uM // 1n4h.pdf (REA) +1yc4 1.81 2005 6.55 Kd=280nM // 1yc4.pdf (43P) +1yda 2.10 1995 6.55 Kd=280nM // 1yda.pdf (AZM) +2bok 1.64 2005 6.55 Ki=0.28uM // 2bok.pdf (784) +2xxr 1.60 2011 6.55 Ki=280nM // 2xxr.pdf (GLU) +3s0e 1.60 2011 6.55 Kd=0.28uM // 3s0b.pdf (EOL) +4iue 2.38 2013 6.55 Kd=0.28uM // 3w51.pdf (AJ4) +4og3 2.01 2014 6.55 Kd=285nM // 4og3.pdf (2S6) +5sym 1.55 2016 6.55 Ki=280nM // 5sym.pdf (71Q) +5tpx 2.10 2017 6.55 Kd=280nM // 5tpx.pdf (7H7) +6e5t 1.55 2019 6.55 Ki=285nM // 6e5l.pdf (HVJ) +2zq2 1.40 2009 6.56 Kd=276nM // 2zdk.pdf (13U) +4db7 2.50 2012 6.56 Kd=0.273uM // 4d8a.pdf (Z25) +4lbu 1.17 2014 6.56 Kd=276nM // 4kwo.pdf (1WJ) +5oaj 2.47 2018 6.56 Kd=275nM // 5o87.pdf (TKT) +6f3b 1.40 2018 6.56 Ki=273.3nM // 6f3b.pdf (CJK) +1sld 2.50 1996 6.57 Kd=270nM // 1sld.pdf (6-mer) +2fqy 1.90 2006 6.57 Kd=270nM // 2fqy.pdf (ADN) +2hzl 1.40 2007 6.57 Kd=270nM // 2hzl.pdf (PYR) +2pwc 1.78 2008 6.57 Ki=0.27uM // 2pqz.pdf (G3G) +3ove 1.82 2011 6.57 Kd=0.27uM // 3ov1.pdf (5-mer) +3qox 2.30 2011 6.57 Ki=0.27uM // 3qow.pdf (SAH) +3tfn 2.07 2012 6.57 Ki=0.27uM // 3tfn.pdf (2CJ) +4fs4 1.74 2012 6.57 Ki=270nM // 4fs4.pdf (H24) +5er2 1.80 1991 6.57 Ki=0.27uM // 5er2.pdf (0EK) +5evz 1.85 2016 6.57 Kd=270nM // 5evz.pdf (ADP) +5g1a 1.42 2017 6.57 Kd=0.27uM // 5g17.pdf (7H1) +5vcy 1.56 2017 6.57 Kd=270nM // 5v5y.pdf (DB8) +6ecz 2.21 2018 6.57 Ki=0.27uM // 6ebe.pdf (J4D) +1k1i 2.20 2001 6.58 Kd=264nM // 1k1i.pdf (FD1) +2p7z 2.50 2008 6.58 Kd=0.262uM // 2p7a.pdf (OHT) +3pb9 1.12 2011 6.58 Ki=0.262uM // 3pb7.pdf (1BN) +4cd4 1.20 2014 6.58 Ki=263nM // 4cd4.pdf (2-mer) +1b58 1.80 1999 6.59 Kd=260nM // 1b58.pdf (3-mer) +1fiv 2.00 1995 6.59 Ki=260nM // 1fiv.pdf (5-mer) +1izi 2.15 2002 6.59 Ki=0.26uM // 1izi.pdf (Q50) +2e91 2.14 2007 6.59 Ki=0.26uM // 2e8t.pdf (ZOL) +2pvh 2.20 2008 6.59 Ki=0.26uM // 2pvh.pdf (P19) +2pwr 1.50 2008 6.59 Ki=0.26uM // 2pqz.pdf (G4G) +3gs6 2.30 2009 6.59 Ki=0.26uM // 2wca.pdf (NP6) +3t8v 1.80 2011 6.59 Ki=260nM // 3t8v.pdf (BTJ) +4qnb 2.00 2014 6.59 Kd=0.26uM // 4qnb.pdf (1B0) +4xas 2.35 2015 6.59 Ki=260nM // 4xaq.pdf (40H) +5ew0 1.30 2016 6.59 Ki=0.26uM // 5ev8.pdf (3C7) +5l4i 1.45 2016 6.59 Kd=0.26uM // 5jid.pdf (6J3) +5vja 2.46 2018 6.59 Ki=0.260uM // 5vja.pdf (DUK) +6fag 1.79 2018 6.59 Ki=255.1nM // 6fag.pdf (EON) +1b38 2.00 1998 6.60 Kd=0.254uM // 1b38.pdf (ATP) +1g7g 2.20 2001 6.60 Ki=0.25uM // 1g7g.pdf (INX) +1jzs 2.50 2001 6.60 Ki=0.25uM // 1jzs.pdf (MRC) +2euk 1.85 2006 6.60 Kd=0.25uM // 2euk.pdf (3-mer) +2f7p 1.28 2006 6.60 Ki=0.249uM // 2f7p.pdf (2SK) +2j4g 2.25 2007 6.60 Ki=0.25uM // 2j4g.pdf (NB1) +2jdp 1.30 2007 6.60 Kd=0.25uM // 2jdp.pdf (MFU) +2wly 2.40 2010 6.60 Ki=0.25uM // 2wk2.pdf (2-mer) +3dln 1.91 2008 6.60 Ki=249nM // 3dln.pdf (GLU) +3ip6 1.40 2010 6.60 Kd=0.25uM // 3ip5.pdf (PRO) +3lxe 1.90 2010 6.60 Ki=250nM // 3lxe.pdf (TOR) +3v3q 2.22 2012 6.60 Kd=0.25uM // 3v3q.pdf (TMY) +4dkq 1.89 2012 6.60 Kd=0.25uM // 4dko.pdf (0LK) +4h75 2.10 2012 6.60 Kd=0.25uM // 4h75.pdf (8-mer) +4mr6 1.67 2013 6.60 Kd=251nM // 4mr3.pdf (1K0) +4oc1 1.75 2014 6.60 Ki=254nM // 4oc0.pdf (2QS) +4x8o 2.10 2015 6.60 Kd=250nM // 4x8l.pdf (AP5) +4zzd 2.35 2015 6.60 Kd=0.25uM // 4zzd.pdf (RBF) +5i88 1.40 2016 6.60 Kd=250nM // 5i1q.pdf (69G) +5l7e 1.86 2016 6.60 Ki=0.25uM // 5l7e.pdf (6Q0) +5nw1 2.10 2017 6.60 Kd=250nM // 5nvv.pdf (9BH) +5z7j 1.98 2018 6.60 Kd=0.25uM // 5z7j.pdf (36J) +6d5g 1.92 2018 6.60 Kd=0.25uM // 6d55.pdf (FVD) +6eis 2.36 2018 6.60 Ki=252nM // 6eif.pdf (B6N) +6i17 1.56 2019 6.60 Kd=0.25uM // 6i0z.pdf (GZW) +5o87 2.20 2018 6.61 Kd=245nM // 5o87.pdf (NCT) +6d19 1.45 2019 6.61 Ki=0.246uM // 6d15.pdf (YKG) +6fsy 1.34 2018 6.61 Kd=0.247uM // 6fsy.pdf (E5Q) +1afk 1.70 1998 6.62 Ki=240nM // 1afk.pdf (PAP) +1ii5 1.60 2001 6.62 Kd=240nM // 1ii5.pdf (GLU) +2ews 2.05 2006 6.62 Kd=0.24uM // 2ews.pdf (ANP) +2j7b 1.87 2006 6.62 Kd=240nM // 2j7b.pdf (NTZ) +2jgs 1.90 2008 6.62 Kd=0.24uM // 2jgs.pdf (BTN) +2vwc 2.40 2008 6.62 Kd=0.24uM // 2vwc.pdf (BC2) +3ljo 1.50 2010 6.62 Kd=239nM // 2zdk.pdf (11U) +3ozp 2.00 2011 6.62 Ki=0.24uM // 3ozp.pdf (OAN) +4btk 2.00 2013 6.62 Kd=0.24uM // 4btj.pdf (DTQ) +4er1 2.00 1991 6.62 Ki=0.242uM // 4er1.pdf (0ZP) +4gfo 2.30 2013 6.62 Ki=0.24uM // 4gfm.pdf (0X2) +4mpn 1.75 2014 6.62 Kd=239nM // 4mp2.pdf (PV0) +4rd0 1.71 2015 6.62 Kd=0.24uM // 4rcy.pdf (GDP) +6eqv 1.90 2018 6.62 Ki=238nM // 6eqv.pdf (5-mer) +6g38 1.47 2018 6.62 Kd=239.2nM // 6g33.pdf (TBN) +2x7t 1.89 2010 6.63 Ki=232nM // 2x7s.pdf (WZB) +2yfe 2.00 2012 6.63 Ki=0.236uM // 2yfe.pdf (YFE) +3f8f 2.20 2008 6.63 Kd=236nM // 3f8c.pdf (DM1) +4k77 2.40 2013 6.63 Ki=235nM // 4k6z.pdf (1Q4) +4lyw 1.95 2014 6.63 Kd=237nM // 4lys.pdf (21Q) +4xip 1.70 2015 6.63 Ki=235nM // 4xip.pdf (40W) +5jt9 1.26 2016 6.63 Kd=0.233uM // 5js3.pdf (7AF) +6b97 1.76 2017 6.63 Ki=0.237uM // 6b96.pdf (CZY) +6elp 1.85 2018 6.63 Kd=236nM // 6ei5.pdf (BA8) +1lcp 1.65 1995 6.64 Ki=0.23uM // 1lcp.pdf (PLU) +1sln 2.27 1996 6.64 Ki=0.23uM // 1sln.pdf (INH) +2b1g 2.10 2006 6.64 Ki=0.23uM // 2b1g.pdf (13A) +2d3z 1.80 2006 6.64 Ki=0.23uM // 2d3z.pdf (FIH) +2za0 1.70 2008 6.64 Ki=0.23uM // 2za0.pdf (MGI) +3b26 2.10 2011 6.64 Kd=0.23uM // 3b24.pdf (B2L) +3fee 1.56 2009 6.64 Ki=230nM // 3fec.pdf (QUS) +5i2e 1.60 2016 6.64 Kd=0.23uM // 5i2e.pdf (67D) +5ko1 2.16 2016 6.64 Kd=230nM // 5knj.pdf (6UY) +5nk8 1.76 2017 6.64 Kd=229nM // 5njz.pdf (90Z) +2j75 1.85 2006 6.65 Kd=225nM // 2j75.pdf (NOY) +3mzc 1.50 2011 6.65 Ki=226nM // 3mzc.pdf (S6I) +4yha 2.20 2015 6.65 Ki=225nM // 4ygf.pdf (MZM) +6cwn 1.53 2018 6.65 Kd=226nM // 6cwf.pdf (6LA) +1a4r 2.50 1999 6.66 Kd=0.22uM // 1a4r.pdf (GNH) +1cps 2.25 1993 6.66 Ki=0.22uM // 1cps.pdf (CPM) +1elc 1.75 1994 6.66 Ki=0.22uM // 1elc.pdf (0Z3) +1pxp 2.30 2004 6.66 Ki=0.22uM // 1pxp.pdf (CK8) +1wur 1.82 2005 6.66 Ki=0.22uM // 1wuq.pdf (8DG) +2xj7 2.00 2010 6.66 Ki=220nM // 2xj7.pdf (GC2) +2yz3 2.30 2008 6.66 Ki=220nM // 2yz3.pdf (M5P) +3pwd 2.20 2011 6.66 Ki=0.22uM // 3pwd.pdf (CZ0) +3zj6 2.40 2014 6.66 Ki=0.22uM // 3zj6.pdf (VM2) +4v27 1.90 2014 6.66 Kd=217nM // 4v27.pdf (2-mer) +5cy9 1.55 2016 6.66 Kd=0.218uM // 5coi.pdf (E0A) +5nxi 1.16 2018 6.66 Ki=217.4nM // 5nxg.pdf (9DE) +5wyx 2.40 2017 6.66 Kd=0.22uM // 5wyx.pdf (CU8) +6dar 1.88 2018 6.66 Ki=0.219uM // 6d9x.pdf (G2J) +6idg 2.00 2019 6.66 Kd=0.22uM // 6idg.pdf (2-mer) +3g19 1.85 2009 6.67 Kd=214nM // 3g19.pdf (3-mer) +5fho 2.30 2016 6.67 Ki=0.213uM // 5fhm.pdf (5XN) +5op5 1.90 2017 6.67 Ki=0.216uM // 5oop.pdf (3FE) +6b1k 1.17 2018 6.67 Kd=0.213uM // 6b1c.pdf (C9G) +6bbx 2.20 2018 6.67 Kd=215nM // 5umw.pdf (D77) +6plf 1.70 2019 6.67 Ki=214nM // 6plf.pdf (ONV) +1c5x 1.75 2000 6.68 Ki=0.21uM // 1c5x.pdf (ESI) +1mai 1.90 1996 6.68 Kd=210nM // 1mai.pdf (I3P) +2fqw 1.71 2006 6.68 Kd=210nM // 2fqw.pdf (NOS) +2iwx 1.50 2006 6.68 Kd=0.21uM // 2cgf.pdf (M1S) +2qbs 2.10 2008 6.68 Ki=0.21uM // 2qbp.pdf (024) +3o75 2.30 2011 6.68 Kd=209nM // 3o75.pdf (F1X) +3su1 1.40 2012 6.68 Ki=208nM // 3su0.pdf (TSV) +3zhx 2.00 2013 6.68 Kd=0.21uM // 3zhx.pdf (FM6) +4ca8 1.99 2013 6.68 Ki=210nM // 4ca5.pdf (3ES) +4ew2 1.60 2013 6.68 Ki=0.21uM // 4ew2.pdf (DXY) +5o4f 2.10 2017 6.68 Ki=208nM // 5neb.pdf (8VE) +6ayi 2.09 2017 6.68 Kd=0.21uM // 6ayh.pdf (C3G) +2jew 1.40 2007 6.69 Ki=206nM // 2jew.pdf (720) +2xn5 1.70 2011 6.69 Kd=205nM // 2xn3.pdf (FUN) +5a6x 1.55 2016 6.69 Kd=202nM // 5a6x.pdf (MFU) +5fs5 1.42 2016 6.69 Kd=206.4nM // 5fs5.pdf (KGM) +5yhe 2.47 2018 6.69 Kd=203.3nM // 5yh8.pdf (8UX) +5z66 1.80 2019 6.69 Kd=206nM // 5z66.pdf (VDM) +1b0h 1.90 1998 6.70 Kd=0.20uM // 1b0h.pdf (3-mer) +1b3g 2.00 1998 6.70 Kd=200nM // 1b3g.pdf (3-mer) +1eld 2.00 1995 6.70 Ki=0.20uM // 1eld.pdf (0Z0) +1f3e 1.85 2000 6.70 Ki=0.2uM // 1f3e.pdf (DPZ) +1koj 1.90 2002 6.70 Ki=0.2uM // 1koj.pdf (PAN) +1nki 0.95 2004 6.70 Kd=0.2uM // 1nki.pdf (PPF) +2a5s 1.70 2005 6.70 Ki=0.2uM // 2a5s.pdf (GLU) +2evl 2.20 2006 6.70 Kd=0.2uM // 2evl.pdf (3-mer) +2oxx 2.30 2007 6.70 Ki=0.20uM // 2oxd.pdf (K22) +2py4 1.49 2007 6.70 Kd=0.2uM // 2py4.pdf (DUP) +3eko 1.55 2008 6.70 Ki=0.2uM // 3eko.pdf (PYU) +3hzk 2.15 2010 6.70 Kd=0.2uM // 3hzk.pdf (KDA&KDO) +3mhi 1.70 2010 6.70 Kd=0.2uM // 3mhi.pdf (J90) +3pck 2.13 1998 6.70 Kd=0.2uM // 3pck.pdf (NNO) +3pgu 1.70 2011 6.70 Kd=0.2uM // 3pgu.pdf (OLA) +3t60 2.40 2012 6.70 Ki=0.2uM // 3t60.pdf (DUA) +3t64 1.65 2012 6.70 Ki=0.2uM // 3t60.pdf (DU3) +4ewn 1.90 2012 6.70 Kd=0.2uM // 4ewn.pdf (0VR) +4f09 2.40 2012 6.70 Ki=200nM // 4ehz.pdf (JAK) +4io2 1.37 2013 6.70 Kd=0.2uM // 4io2.pdf (GLU) +4jyc 2.20 2013 6.70 Kd=0.20uM // 4jyb.pdf (GDP) +4jz1 1.90 2014 6.70 Ki=0.2uM // 4jz1.pdf (F4D) +4m13 1.85 2014 6.70 Kd=0.2uM // 4m0y.pdf (1E0) +4m14 1.55 2014 6.70 Kd=0.2uM // 4m0y.pdf (QWS) +4o2p 2.10 2015 6.70 Ki=0.20uM // 4o2p.pdf (11V) +5g17 1.51 2017 6.70 Kd=0.2uM // 5g17.pdf (6DK) +5g5v 1.80 2018 6.70 Ki=199nM // 5g2b.pdf (8Z4) +5nvv 2.10 2017 6.70 Kd=200nM // 5nvv.pdf (9BT) +6ebe 1.88 2018 6.70 Ki=0.20uM // 6ebe.pdf (J3V) +6i67 1.75 2019 6.70 Kd=201.4nM // 6i61.pdf (H42) +6n9l 2.01 2019 6.70 Kd=0.2uM // 6n9l.pdf (ADP) +6rfn 2.29 2019 6.70 Ki=199.5nM // 6gxq.pdf (K3W) +2f94 1.94 2006 6.71 Ki=195nM // 2f94.pdf (BFQ) +4cd5 1.10 2014 6.71 Ki=194nM // 4cd4.pdf (2-mer) +4pvy 2.05 2015 6.71 Kd=197nM // 4pvx.pdf (JD1) +5odx 1.82 2018 6.71 Kd=195nM // 5lny.pdf (9RZ) +5op4 2.00 2017 6.71 Ki=0.194uM // 5oop.pdf (A0T) +5tt3 2.20 2017 6.71 Ki=193nM // 5tt3.pdf (EZL) +6ghh 1.90 2018 6.71 Kd=0.193uM // 6ge7.pdf (TDA) +1rbp 2.00 1991 6.72 Kd=0.19uM // 1rbp.pdf (RTL) +2jdu 1.50 2007 6.72 Kd=0.19uM // 2jdu.pdf (MFU) +2vpn 1.55 2008 6.72 Kd=0.19uM // 2vpn.pdf (4CS) +2xc0 2.05 2010 6.72 Ki=192nM // 2xbv.pdf (8NC) +3aqt 2.50 2011 6.72 Kd=0.19uM // 3aqt.pdf (RCO) +3gst 1.90 1993 6.72 Ki=0.19uM // 3gst.pdf (GPR) +3l4v 2.10 2010 6.72 Ki=0.19uM // 3l4t.pdf (KTL) +3l4z 2.00 2010 6.72 Ki=0.19uM // 3l4t.pdf (SSD) +4djv 1.73 2012 6.72 Ki=0.19uM // 4dju.pdf (0KM) +4flp 2.23 2012 6.72 Kd=190.1nM // 4flp.pdf (JQ1) +4i74 1.68 2013 6.72 Ki=190nM // 4i71.pdf (MBY) +4o0a 1.20 2014 6.72 Kd=0.19uM // 4o0a.pdf (2P9) +5o58 1.55 2017 6.72 Kd=191nM // 5o1u.pdf (2-mer) +5vb7 2.34 2017 6.72 Ki=0.19uM // 5vb5.pdf (921) +5wa5 1.17 2018 6.72 Kd=192nM // 5wa5.pdf (4K4) +5ya5 1.89 2018 6.72 Kd=0.19uM // 5ya5.pdf (6TD) +5zhl 2.25 2019 6.72 Kd=0.19uM // 5zhj.pdf (9D0) +6fo5 .95 2018 6.72 Kd=0.19uM // 6fnx.pdf (DZH) +6qr9 2.42 2019 6.72 Kd=190nM // 6qr9.pdf (JEE) +1wvj 1.75 2005 6.73 Ki=185nM // 1wvj.pdf (IBC) +4pum 1.93 2014 6.73 Kd=188.1nM // 4puj.pdf (2WU) +4r5b 1.50 2014 6.73 Ki=185nM // 4r59.pdf (3J4) +4w9h 2.10 2014 6.73 Kd=0.185uM // 4w9c.pdf (3JF) +5am6 1.96 2015 6.73 Kd=185nM // 5am6.pdf (38O) +5ia0 1.95 2016 6.73 Kd=187nM // 5i9v.pdf (A5B) +5js3 1.16 2016 6.73 Kd=0.185uM // 5js3.pdf (6MG) +1add 2.40 1994 6.74 Ki=0.18uM // 1add.pdf (1DA) +1usi 1.80 2003 6.74 Kd=0.18uM // 1usi.pdf (PHE) +2x91 1.98 2010 6.74 Ki=180nM // 2x8y.pdf (LPR) +2zc9 1.58 2008 6.74 Ki=180nM // 2zc9.pdf (22U) +2zgx 1.80 2008 6.74 Ki=180nM // 2zc9.pdf (29U) +3dgo 2.50 2009 6.74 Kd=180nM // 3dgl.pdf (ATP) +3fzy 1.95 2009 6.74 Kd=0.18uM // 3fzy.pdf (IHP) +3m67 1.80 2010 6.74 Kd=0.18uM // 3m67.pdf (E36) +3oim 1.45 2011 6.74 Ki=180nM // 3oim.pdf (VZ5) +4ca6 1.91 2013 6.74 Ki=180nM // 4ca5.pdf (3EF) +4ew3 1.70 2013 6.74 Ki=0.18uM // 4ew2.pdf (DXZ) +4f9y 1.85 2013 6.74 Kd=184nM // 4f9w.pdf (LM3) +4lxz 1.85 2013 6.74 Kd=0.182uM // 4lxz.pdf (SHH) +5j27 1.70 2017 6.74 Kd=180nM // 5j20.pdf (6FF) +5nk2 1.65 2017 6.74 Kd=182nM // 5njz.pdf (8ZZ) +5za9 1.62 2018 6.74 Ki=183nM // 5za7.pdf (50I) +6i66 1.60 2019 6.74 Kd=182.5nM // 6i61.pdf (H4Q) +6i8y 1.52 2018 6.74 Kd=180nM // 6i8b.pdf (2OD) +6qqz 1.70 2019 6.74 Kd=0.18uM // 6qqz.pdf (JEB) +3ikd 2.00 2009 6.75 Ki=0.179uM // 3ikd.pdf (J9Z) +4cwt 1.90 2014 6.75 Ki=0.179uM // 4cwf.pdf (IK9) +6faa 1.97 2018 6.75 Kd=179nM // 6fa5.pdf (ADP) +2on6 2.50 2007 6.76 Ki=172nM // 2oc4.pdf (IMH) +4pvx 2.18 2015 6.76 Kd=172nM // 4pvx.pdf (YS1) +5wa9 1.15 2017 6.76 Kd=0.175uM // 5kly.pdf (9ZD) +6f9v 1.69 2018 6.76 Ki=171.9nM // 6f9r.pdf (D0Z) +1o30 1.55 2003 6.77 Ki=0.17uM // 1o30.pdf (693) +1o3j 1.40 2003 6.77 Ki=0.17uM // 1o3j.pdf (334) +1om1 1.68 2004 6.77 Ki=0.17uM // 1om1.pdf (IQA) +1ony 2.15 2003 6.77 Ki=0.17uM // 1ony.pdf (588) +1qb1 1.80 2000 6.77 Ki=170nM // 1qb1.pdf (974) +3fas 1.40 2008 6.77 Ki=171nM // 3fas.pdf (GLU) +3fvn 1.50 2010 6.77 Ki=169nM // 2zns.pdf (9DX) +3m40 1.60 2010 6.77 Kd=0.17uM // 3m40.pdf (J45) +4cwp 1.95 2014 6.77 Ki=0.170uM // 4cwf.pdf (TV2) +4loi 1.89 2013 6.77 Kd=0.17uM // 4loh.pdf (1YC) +4x48 1.89 2015 6.77 Ki=170nM // 4x48.pdf (XPF) +5ayt 1.40 2016 6.77 Ki=0.17uM // 5ayt.pdf (L6Y) +5fh8 1.55 2016 6.77 Kd=170nM // 5fh6.pdf (5XK) +5nvw 2.20 2017 6.77 Kd=170nM // 5nvv.pdf (9BW) +6g2o 1.81 2019 6.77 Kd=170nM // 6g24.pdf (EJE) +3gcu 2.10 2009 6.78 Kd=165nM // 3gcp.pdf (R48) +5yh8 2.12 2018 6.78 Kd=167.8nM // 5yh8.pdf (8UX) +5zaf 1.65 2018 6.78 Ki=166nM // 5za7.pdf (28I) +6g7a 1.42 2019 6.78 Kd=167nM // 6g5l.pdf (EOQ) +6sbt 2.30 2019 6.78 Ki=0.166uM // 6sbt.pdf (L5H) +2rcb 1.62 2008 6.79 Kd=163nM // 2rc8.pdf (DSN) +3su0 1.16 2012 6.79 Ki=162nM // 3su0.pdf (TSV) +4ogj 1.65 2014 6.79 Kd=164nM // 4ogi.pdf (2TA) +5y94 2.00 2018 6.79 Kd=164nM // 5y8c.pdf (8QC) +6s4n 1.90 2019 6.79 Ki=162nM // 6s4n.pdf (KUW) +1fl3 2.45 2000 6.80 Kd=0.16uM // 1fl3.pdf (SPB) +1nq7 1.50 2003 6.80 Ki=0.16uM // 1nq7.pdf (ARL) +1p1n 1.60 2003 6.80 Kd=0.16uM // 1p1n.pdf (KAI) +2xhm 1.96 2010 6.80 Ki=0.16uM // 2xhm.pdf (K26) +3c88 1.60 2008 6.80 Ki=157nM // 3c88.pdf (5-mer) +3fx6 1.85 2009 6.80 Ki=0.16uM // 3fx6.pdf (BPX) +3s2v 2.50 2011 6.80 Ki=157nM // 3s2v.pdf (3HU) +5j8m 1.90 2017 6.80 Kd=160nM // 5j20.pdf (6DL) +5nk6 1.27 2017 6.80 Kd=158nM // 5njz.pdf (90W) +6i62 1.65 2019 6.80 Kd=157.5nM // 6i61.pdf (27N) +6np2 1.20 2019 6.80 Kd=0.16uM // 6np2.pdf (SIS) +2uwp 1.75 2007 6.81 Ki=154nM // 2uwp.pdf (894) +5zae 1.73 2018 6.81 Ki=156nM // 5za7.pdf (EAU) +1drk 2.00 1995 6.82 Kd=0.15uM // 1drk.pdf (RIP) +1fhd 1.90 2000 6.82 Ki=0.15uM // 1fhd.pdf (2-mer) +1jeu 1.25 1997 6.82 Kd=150nM // 1jeu.pdf (3-mer) +1k1n 2.00 2001 6.82 Kd=153nM // 1k1n.pdf (CCR) +1lrh 1.90 2002 6.82 Kd=0.15uM // 1lrh.pdf (NLA) +1o38 1.38 2003 6.82 Ki=0.15uM // 1o38.pdf (653) +1uwf 1.69 2005 6.82 Kd=0.15uM // 1uwf.pdf (DEG) +2b1i 2.02 2006 6.82 Ki=0.15uM // 2b1g.pdf (93A) +2c94 1.90 2006 6.82 Kd=0.15uM // 2c94.pdf (TSF) +2oxd 2.30 2007 6.82 Ki=0.15uM // 2oxd.pdf (K32) +2pym 1.90 2008 6.82 Kd=150nM // 2pym.pdf (1UN) +2rfh 1.70 2008 6.82 Ki=0.15uM // 2rfh.pdf (23N) +2v8w 2.30 2007 6.82 Kd=0.15uM // 2v8w.pdf (MGO) +2xyd 2.15 2011 6.82 Ki=150nM // 2xy9.pdf (3ES) +2zq0 1.60 2008 6.82 Ki=0.15uM // 2zq0.pdf (ACR) +3dx2 1.40 2009 6.82 Ki=150nM // 3dx0.pdf (MZB) +3m3x 1.68 2010 6.82 Kd=0.15uM // 3m3x.pdf (JS7) +3s75 1.50 2011 6.82 Kd=150nM // 3s71.pdf (EVG) +4nue 1.30 2014 6.82 Ki=0.15uM // 4nuc.pdf (NUE) +4qy3 1.50 2014 6.82 Ki=0.15uM // 4qy3.pdf (3G1) +5exw 1.90 2016 6.82 Kd=150nM // 5evz.pdf (7DT) +5vcv 1.92 2017 6.82 Kd=150nM // 5v5y.pdf (1N1) +2xnb 1.85 2010 6.83 Ki=149nM // 2xnb.pdf (Y8L) +6e7r 2.10 2019 6.83 Kd=147nM // 6e7r.pdf (HYS) +1bhx 2.30 1998 6.84 Ki=0.145uM // 1bhx.pdf (R56) +2y5g 1.29 2011 6.84 Ki=146nM // 2y5f.pdf (FJD) +3ewj 1.80 2008 6.84 Ki=143nM // 3ewj.pdf (642) +4kn1 2.30 2013 6.84 Kd=144nM // 4kmz.pdf (04J) +5cep 1.99 2015 6.84 Ki=0.145uM // 5ceo.pdf (50E) +6csr 1.62 2018 6.84 Kd=144nM // 6csp.pdf (BHO) +1ele 2.00 1995 6.85 Ki=0.14uM // 1ele.pdf (0QN) +1g30 2.00 2001 6.85 Ki=140nM // 1g30.pdf (T87) +1lkk 1.00 1996 6.85 Kd=140nM // 1lkk.pdf (4-mer) +1os5 2.20 2004 6.85 Kd=0.14uM // 1os5.pdf (NH1) +1q72 1.70 2003 6.85 Kd=0.14uM // 1q72.pdf (COC) +1qyg 1.81 2003 6.85 Kd=0.14uM // 1qyg.pdf (BCG) +1xk9 2.10 2005 6.85 Ki=140nM // 1xk9.pdf (P34) +1xt8 2.00 2005 6.85 Kd=0.14uM // 1xt8.pdf (CYS) +3n76 1.90 2011 6.85 Ki=0.14uM // 3n59.pdf (CA2) +3pn4 1.90 2011 6.85 Ki=140nM // 3pn3.pdf (BB2) +3s8o 1.85 2011 6.85 Kd=0.14uM // 3ov1.pdf (5-mer) +4k3h 2.45 2013 6.85 Kd=140nM // 4k3h.pdf (1OM) +5f1v 2.20 2016 6.85 Ki=140nM // 5f1u.pdf (3VN) +5ie1 2.30 2016 6.85 Kd=140nM // 5i3v.pdf (6BS) +5j64 1.38 2017 6.85 Kd=140nM // 5j20.pdf (6G7) +6d5e 1.75 2018 6.85 Kd=0.14uM // 6d55.pdf (FVG) +6fnj 1.24 2018 6.85 Kd=142nM // 6fnf.pdf (DWT) +3aid 2.50 1997 6.86 Ki=137nM // 3aid.pdf (ARQ) +3pyy 1.85 2011 6.86 Kd=137nM // 3pyy.pdf (3YY) +5dx4 2.30 2016 6.86 Kd=0.137uM // 5coi.pdf (E0C) +5fh7 1.47 2016 6.86 Kd=137nM // 5fh6.pdf (5XL) +1cgl 2.40 1995 6.87 Ki=0.135uM // 1cgl.pdf (0ED) +2zcr 1.92 2008 6.87 Ki=135nM // 2zcp.pdf (B69) +3tmk 2.00 1999 6.87 Kd=135nM // 3tmk.pdf (T5A) +4mhz 1.95 2014 6.87 Ki=0.134uM // 4mhz.pdf (PBD) +4re4 2.29 2015 6.87 Ki=135nM // 4re4.pdf (IFM) +4rvr 1.98 2014 6.87 Kd=136nM // 4ir3.pdf (3WQ) +5j0d 1.05 2016 6.87 Kd=134nM // 5j0d.pdf (6F9) +5nih 1.30 2017 6.87 Ki=134nM // 5neb.pdf (8VE) +5vr8 2.00 2017 6.87 Kd=0.135uM // 5vr8.pdf (UDX) +6gl9 1.70 2018 6.87 Kd=135nM // 6gl9.pdf (F3W) +1xka 2.30 1999 6.88 Ki=131nM // 1xka.pdf (4PP) +3oe5 1.52 2011 6.88 Ki=132nM // 3nw9.pdf (611) +4bco 2.05 2013 6.88 Ki=0.131uM // 4bcf.pdf (T6Q) +5z99 1.49 2018 6.88 Kd=133nM // 5yyb.pdf (SLB) +6el5 1.67 2018 6.88 Kd=133nM // 6ei5.pdf (PU1) +1b3f 1.80 1998 6.89 Kd=130nM // 1b3f.pdf (3-mer) +1fh8 1.95 2000 6.89 Ki=0.13uM // 1fh8.pdf (2-mer) +1jev 1.30 1997 6.89 Kd=130nM // 1jev.pdf (3-mer) +1sb1 1.90 2004 6.89 Ki=0.128uM // 1sb1.pdf (165) +1uz1 2.00 2004 6.89 Ki=130nM // 1uz1.pdf (IFL) +2bfq 1.50 2005 6.89 Kd=0.13uM // 2bfq.pdf (AR6) +2dri 1.60 1995 6.89 Kd=0.13uM // 2dri.pdf (RIP) +2e92 2.31 2007 6.89 Ki=0.13uM // 2e8t.pdf (M0N) +2f34 1.74 2006 6.89 Kd=0.13uM // 2f34.pdf (UBA) +2r3w 1.92 2008 6.89 Ki=0.128uM // 2r38.pdf (G3G) +2vk2 1.20 2009 6.89 Kd=0.13uM // 2vk2.pdf (GZL) +3hu3 2.20 2010 6.89 Kd=0.13uM // 3hu1.pdf (AGS) +3jya 2.10 2009 6.89 Ki=0.1301uM // 3jya.pdf (LWG) +3l4x 1.90 2010 6.89 Ki=0.13uM // 3l4t.pdf (NR3) +3r4n 2.00 2011 6.89 Ki=0.13uM // 3r4m.pdf (FU5) +4g4p 1.50 2013 6.89 Kd=0.13uM // 4g4p.pdf (GLN) +4x8v 2.50 2015 6.89 Ki=130nM // 4x8s.pdf (3Z9) +6e7t 2.31 2019 6.89 Kd=129nM // 6e7t.pdf (HYY) +6glb 2.00 2018 6.89 Kd=129nM // 6gl9.pdf (F48) +1k1l 2.50 2001 6.90 Kd=125nM // 1k1l.pdf (FD3) +3cow 1.80 2008 6.90 Kd=0.125uM // 3cow.pdf (52H) +3gbb 2.10 2009 6.90 Ki=126nM // 3gba.pdf (MS8) +3uyr 1.70 2012 6.90 Kd=127nM // 3uo1.pdf (8-mer) +4zzx 1.65 2015 6.90 Kd=0.125uM // 4zzx.pdf (FSU) +3evd 1.50 2009 6.91 Kd=124nM // 3eva.pdf (GTP) +4bcm 2.45 2013 6.91 Ki=0.123uM // 4bcf.pdf (T7Z) +5cqt 1.60 2016 6.91 Kd=0.124uM // 5coi.pdf (EB3) +1a9m 2.30 1998 6.92 Ki=119nM // 1a9m.pdf (U0E) +1k6v 2.00 2002 6.92 Kd=120nM // 1k6v.pdf (XN2) +1o2j 1.65 2003 6.92 Ki=0.12uM // 1o2j.pdf (656) +1pkx 1.90 2004 6.92 Ki=0.12uM // 1pkx.pdf (XMP) +1swr 1.90 1999 6.92 Kd=0.12uM // 1swr.pdf (BTN) +2d3u 2.00 2006 6.92 Ki=0.12uM // 2d3u.pdf (CCT) +2uy0 1.76 2008 6.92 Ki=120nM // 2uxz.pdf (HV1) +3bl0 1.90 2008 6.92 Ki=121nM // 3bl0.pdf (BL0) +3lir 1.90 2010 6.92 Ki=119nM // 3lik.pdf (EEC) +3r1v 2.19 2011 6.92 Kd=0.12uM // 3r1o.pdf (AZB) +3uex 2.10 2011 6.92 Kd=0.12uM // 3ueu.pdf (STE) +3wto 2.25 2015 6.92 Kd=0.119uM // 3wth.pdf (N2Y) +4qtl 1.80 2015 6.92 Kd=120nM // 4qiy.pdf (WWO) +5d45 1.65 2016 6.92 Ki=0.12uM // 5d45.pdf (57P) +5ymx 1.35 2018 6.92 Kd=0.12uM // 5ymx.pdf (GDP) +6c9v 1.70 2019 6.92 Ki=120.2nM // 6c67.pdf (ERS) +6d5h 1.80 2018 6.92 Kd=0.12uM // 6d55.pdf (FV7) +6e7u 2.27 2019 6.92 Kd=121nM // 6e7u.pdf (HX7) +6qr0 1.59 2019 6.92 Kd=0.12uM // 6qr0.pdf (JFB) +2weo 1.40 2009 6.93 Kd=118nM // 2weg.pdf (FBW) +4f9w 2.00 2013 6.94 Ki=114nM // 4f9w.pdf (LM4) +4rn4 1.53 2015 6.94 Ki=114nM // 4rn4.pdf (3T7) +4xir 1.70 2015 6.94 Ki=115nM // 4xip.pdf (40X) +1tcx 2.30 1996 6.95 Ki=112nM // 1tcx.pdf (IM1) +4k9y 2.00 2013 6.95 Kd=0.111uM // 4k8a.pdf (K9Y) +4q4s 1.25 2014 6.95 Kd=111.6nM // 4q4o.pdf (S98) +1atr 2.34 1993 6.96 Kd=110nM // 1atr.pdf (ADP) +1c5c 1.61 2000 6.96 Kd=110nM // 1c5c.pdf (TK4) +1gvw 1.00 2002 6.96 Ki=110nM // 1gvw.pdf (0EM) +1oyq 1.90 2003 6.96 Ki=110nM // 1oyq.pdf (T87) +1x8j 2.35 2005 6.96 Ki=0.11uM // 1x8j.pdf (AOI) +3exe 1.98 2008 6.96 Kd=0.11uM // 3exe.pdf (TPP) +3pn1 2.00 2011 6.96 Ki=110nM // 3pn1.pdf (IVH) +4cg8 1.75 2014 6.96 Kd=0.11uM // 4cg8.pdf (G8S) +4i54 2.50 2013 6.96 Kd=0.11uM // 4i53.pdf (1C1) +4jyb 2.10 2013 6.96 Kd=0.11uM // 4jyb.pdf (GNP) +4loh 2.25 2013 6.96 Kd=0.11uM // 4loh.pdf (1SY) +4rpn 2.27 2014 6.96 Kd=110nM // 4rpn.pdf (PCI) +5cst 1.78 2015 6.96 Kd=110nM // 5cst.pdf (CDP) +5yqx 1.82 2018 6.96 Kd=110nM // 5yqx.pdf (E0K) +6pi5 1.67 2019 6.96 Kd=0.11uM // 6pi5.pdf (GUN) +3t84 2.00 2011 6.97 Ki=106nM // 3t82.pdf (SG6) +4nj9 1.95 2014 6.97 Kd=108nM // 4nj9.pdf (2M9) +4xar 2.26 2015 6.97 Ki=107nM // 4xaq.pdf (40F) +5umy 1.78 2018 6.97 Kd=108nM // 5umw.pdf (TNN) +5zag 1.95 2018 6.97 Ki=108nM // 5za7.pdf (94I) +1my4 1.90 2003 6.98 Ki=105nM // 1my4.pdf (IWD) +3hv8 1.45 2009 6.98 Kd=104.2nM // 3hv8.pdf (C2E) +3t83 1.80 2011 6.98 Ki=105nM // 3t82.pdf (MG5&SG5) +4att 1.25 2013 6.98 Kd=104.6nM // 4att.pdf (HNV) +6eif 2.22 2018 6.98 Ki=104nM // 6eif.pdf (B5T) +6j3p 1.60 2019 6.98 Kd=105nM // 6j3o.pdf (B8O) +3slz 1.40 2011 6.99 Ki=102nM // 3slz.pdf (3TL) +4bcs 1.80 2013 6.99 Kd=103nM // 4bcs.pdf (BTN) +4fai 1.65 2012 6.99 Ki=101.3nM // 4f9u.pdf (PBD) +1fki 2.20 1994 7.00 Ki=100nM // 1fki.pdf (SB1) +1fpc 2.30 1995 7.00 Ki=0.1uM // 1fpc.pdf (0ZI) +1gj6 1.50 2002 7.00 Ki=0.10uM // 1gj6.pdf (132) +1zoh 1.81 2005 7.00 Ki=100nM // 1zoh.pdf (K44) +2gyi 1.60 1995 7.00 Ki<=100nM // 2gyi.pdf (HYA) +2j7g 1.91 2006 7.00 Kd=100nM // 2j7g.pdf (GI4) +2wzf 2.10 2009 7.00 Kd=100nM // 2wzf.pdf (UDP-BGC) +3bbb 1.30 2008 7.00 Kd=100nM // 3bbb.pdf (2-mer) +3drf 1.30 2009 7.00 Kd=0.1uM // 3drf.pdf (8-mer) +3drg 2.50 2009 7.00 Kd=0.1uM // 3drf.pdf (9-mer) +3kdm 1.50 2010 7.00 Kd=0.1uM // 3kdm.pdf (TES) +3l4y 1.80 2010 7.00 Ki=0.10uM // 3l4t.pdf (NR4) +3mhm 1.50 2010 7.00 Kd=0.1uM // 3mhm.pdf (J75) +3t82 2.00 2011 7.00 Ki=101nM // 3t82.pdf (SG4) +3wtm 2.48 2015 7.00 Kd=0.100uM // 3wth.pdf (N1Y) +3wzn 1.30 2015 7.00 Kd=0.10uM // 3wzn.pdf (BTN) +3zyu 1.50 2011 7.00 Kd=0.1uM // 3zyu.pdf (1GH) +4b6o 2.00 2012 7.00 Ki=100nM // 4b6o.pdf (3DQ) +4dew 1.90 2012 7.00 Kd=0.10uM // 4der.pdf (LU2) +4fcq 2.15 2012 7.00 Kd=0.101uM // 4fcp.pdf (2N6) +4riv 1.63 2015 7.00 Ki=100nM // 4riu.pdf (LSA) +5boj 1.75 2015 7.00 Kd=100nM // 5boj.pdf (4TX) +5d47 1.70 2016 7.00 Ki=0.10uM // 5d45.pdf (L19) +5edb 1.18 2016 7.00 Ki=0.1uM // 5edb.pdf (5M8) +5fl4 1.82 2015 7.00 Ki=101nM // 5fl4.pdf (9FK) +5g2b 1.83 2017 7.00 Ki=100nM // 5g2b.pdf (LQY) +5l8c 2.01 2018 7.00 Ki=100nM // 5g2b.pdf (908) +5l9i 1.90 2016 7.00 Kd=99nM // 5l9g.pdf (SNW) +5mwy 1.75 2018 7.00 Ki=100nM // 5mwp.pdf (YNU) +5sz6 1.15 2016 7.00 Ki=99nM // 5sz0.pdf (72G) +6eq7 1.50 2018 7.00 Kd=0.1uM // 6eq2.pdf (BS8) +6haz 1.31 2019 7.00 Kd=100nM // 6hax.pdf (FX5) +6hr2 1.76 2019 7.00 Ki=100nM // 6hax.pdf (FWZ) +6msy 2.00 2018 7.00 Kd=0.1uM // 1zls.pdf (4-mer) +6mub 2.50 2018 7.00 Kd=0.1uM // 1zls.pdf (5-mer) +3nht 1.45 2010 7.01 Kd=98nM // 3nhi.pdf (U46) +6fs1 1.60 2018 7.01 Kd=0.098uM // 6fs0.pdf (E4Q) +6hay 2.24 2019 7.01 Kd=98nM // 6hax.pdf (FX8) +6hhr 2.00 2019 7.01 Kd=98nM // 6hhr.pdf (G5E) +6i63 2.23 2019 7.01 Kd=98.6nM // 6i61.pdf (2OH) +1ypj 1.78 2006 7.02 Ki=95nM // 1ypj.pdf (UIB) +2vwl 1.80 2009 7.02 Ki=95nM // 2vvc.pdf (LZH) +3cdb 2.30 2008 7.02 Kd=95.7nM // 3cct.pdf (9HI) +3igp 1.65 2010 7.02 Ki=94.5nM // 3igp.pdf (DT7) +3n4b 1.60 2011 7.02 Ki=96nM // 3mzc.pdf (WWZ) +3pbb 1.95 2011 7.02 Ki=0.095uM // 3pb7.pdf (PBD) +6p3v 2.50 2019 7.02 Ki=0.096uM // 6p3t.pdf (NRV) +1b1h 1.80 1998 7.03 Kd=0.093uM // 1b1h.pdf (3-mer) +2vwm 1.96 2009 7.03 Ki=93nM // 2vvc.pdf (LZI) +4av4 1.90 2012 7.03 Kd=94.3nM // 4auy.pdf (FVQ) +4ql1 1.50 2014 7.03 Kd=93nM // 4ql1.pdf (35Q) +5epl 1.81 2015 7.03 Kd=0.094uM // 5epk.pdf (6-mer) +5hz9 2.30 2016 7.03 Ki=0.093uM // 5hz6.pdf (5M8) +5vsf 1.70 2017 7.03 Kd=94nM // 5vsc.pdf (9HG) +5win 2.38 2018 7.03 Kd=94nM // 5wij.pdf (SKE) +3wtl 2.30 2015 7.04 Kd=0.092uM // 3wth.pdf (N1Y) +3wtn 2.09 2015 7.04 Kd=0.091uM // 3wth.pdf (N2Y) +4p6x 2.50 2014 7.04 Ki=91nM // 4p6w.pdf (HCY) +6qpl 1.60 2019 7.04 Kd=91nM // 6qpl.pdf (JC5) +1b5i 1.90 1999 7.05 Kd=90nM // 1b5i.pdf (3-mer) +1xug 1.50 1998 7.05 Ki=0.09uM // 1xug.pdf (BAB) +2bq7 2.20 2006 7.05 Ki=89nM // 2bq7.pdf (IID) +2jxr 2.40 1997 7.05 Ki=90nM // 2jxr.pdf (2Z3) +2wer 1.60 2009 7.05 Kd=90nM // 2wep.pdf (RDC) +3ahn 1.80 2010 7.05 Ki=90.1nM // 3ahn.pdf (3A1) +3aho 1.88 2010 7.05 Ki=88.9nM // 3ahn.pdf (3A2) +3i4y 1.85 2010 7.05 Ki=0.09uM // 3hgi.pdf (35C) +3s0d 1.24 2011 7.05 Kd=90nM // 3s0b.pdf (CTV) +4h3j 1.60 2012 7.05 Ki=90nM // 4h1e.pdf (10W) +5lli 2.40 2016 7.05 Kd=90nM // 5lli.pdf (6Z3) +5nvx 2.20 2017 7.05 Kd=90nM // 5nvv.pdf (4YY) +6as8 2.10 2018 7.05 Kd=0.089uM // 6aox.pdf (BTG) +6c0s 2.35 2018 7.05 Ki=89nM // 6c0s.pdf (EEJ) +1ui0 1.50 2003 7.06 Ki=88nM // 1ui0.pdf (URA) +3po6 1.47 2011 7.06 Ki=87.3nM // 3po6.pdf (DT9) +4cwq 2.00 2014 7.06 Ki=0.088uM // 4cwf.pdf (W2D) +4zzz 1.90 2015 7.06 Kd=0.087uM // 4zzx.pdf (FSU) +5e2r 1.60 2015 7.06 Ki=86.2nM // 5cjf.pdf (520) +5uxf 1.50 2017 7.06 Kd=87nM // 5uxf.pdf (2BA) +5zc5 1.90 2018 7.06 Ki=88nM // 5za7.pdf (09I) +5zyl 1.80 2019 7.06 Kd=0.088uM // 5zyl.pdf (9MC) +1ydd 2.10 1995 7.07 Kd=86nM // 1ydd.pdf (AZM) +2f9k 2.06 2006 7.07 Ki=85.9nM // 2f9k.pdf (ZOL) +3cl0 2.20 2008 7.07 Ki=84.8nM // 3ckz.pdf (G39) +3ryv 1.20 2011 7.07 Kd=86nM // 3ryj.pdf (RYV) +4oc5 1.70 2014 7.07 Ki=85nM // 4oc0.pdf (2QM) +4qew 1.70 2014 7.07 Kd=86nM // 4qev.pdf (31P) +4xiq 1.84 2015 7.07 Ki=86nM // 4xip.pdf (40Y) +5f5z 1.76 2017 7.07 Kd=86nM // 5f5z.pdf (5VY) +5hva 2.10 2016 7.07 Kd=0.086uM // 5hva.pdf (DUP) +5hz5 1.40 2017 7.07 Ki=0.086uM // 5hz5.pdf (65X) +5mpn 1.23 2018 7.07 Kd=0.085uM // 5eic.pdf (YE5) +1xpz 2.02 2005 7.08 Kd=84nM // 1xpz.pdf (4TZ) +2hnx 1.50 2006 7.08 Kd=83nM // 2hnx.pdf (PLM) +3rlp 1.70 2011 7.08 Kd=84nM // 3rlp.pdf (3RP) +4emf 1.77 2012 7.08 Kd=83.9nM // 4emf.pdf (M7G) +5l2s 2.27 2016 7.08 Kd=83nM // 5l2i.pdf (6ZV) +1lpg 2.00 2003 7.09 Ki=82nM // 1lpg.pdf (IMA) +1yq7 2.20 2005 7.09 Ki=82.2nM // 1yq7.pdf (RIS) +2bz6 1.60 2006 7.09 Ki=0.081uM // 2bz6.pdf (346) +3f7h 1.80 2009 7.09 Ki=82nM // 3f7g.pdf (419) +4c1u 2.00 2013 7.09 Kd=81nM // 4c1t.pdf (3-mer) +4ghi 1.50 2013 7.09 Kd=81nM // 4ghi.pdf (0X3) +5gsa 2.49 2017 7.09 Kd=82nM // 5gsa.pdf (73K) +5k0h 2.20 2016 7.09 Ki=0.081uM // 5k0h.pdf (6PK) +5y8y 1.87 2018 7.09 Kd=82nM // 5y8c.pdf (8PX) +5zg0 1.58 2019 7.09 Ki=0.082uM // 5zg0.pdf (9C3) +6hrq 1.85 2018 7.09 Kd=81.7nM // 6hqy.pdf (GM5) +1b32 1.75 1998 7.10 Kd=79nM // 1b32.pdf (3-mer) +2f7i 1.60 2005 7.10 Kd=80nM // 2f7i.pdf (26C) +2v57 1.90 2009 7.10 Kd=79nM // 2v57.pdf (PRL) +2wjg 2.20 2009 7.10 Kd=0.08uM // 2wjg.pdf (GDP) +3ebi 2.00 2009 7.10 Ki=79nM // 3ebh.pdf (BEY) +3hky 1.90 2010 7.10 Kd=80nM // 3hkw.pdf (IX6) +3udd 1.95 2012 7.10 Kd=79nM // 3udd.pdf (34M) +3zdg 2.48 2013 7.10 Ki=79nM // 3zdg.pdf (XRX) +4azg 2.40 2013 7.10 Kd=79.05nM // 4az5.pdf (OAN) +4bny 1.80 2013 7.10 Ki=0.08uM // 4bnt.pdf (36I) +4uj2 2.02 2016 7.10 Ki=80nM // 4uj1.pdf (NVV) +4w97 1.60 2014 7.10 Kd=0.08uM // 4w97.pdf (UCA) +4ymx 1.48 2015 7.10 Kd=79nM // 4yms.pdf (ARG) +5l9l 1.80 2016 7.10 Kd=79.4nM // 5l9g.pdf (GOP) +5vd2 2.05 2017 7.10 Kd=78.7nM // 5v5y.pdf (34W) +6gxq 1.96 2019 7.10 Kd=79.4nM // 6gxq.pdf (FFZ) +6p83 1.70 2019 7.10 Kd=0.08uM // 6p83.pdf (O3Y) +4zx4 1.90 2016 7.11 Ki=0.078uM // 4zw3.pdf (4TL) +5ula 1.50 2017 7.11 Ki=77nM // 5ula.pdf (5MJ) +5vc3 1.97 2017 7.11 Kd=77.5nM // 5v5y.pdf (DB8) +6dpt 1.79 2018 7.11 Ki=77nM // 6dpt.pdf (H7M) +6ht1 2.10 2018 7.11 Kd=0.077uM // 6ht0.pdf (GQ5) +1b05 2.00 1998 7.12 Kd=75nM // 1b05.pdf (3-mer) +1b52 2.30 1999 7.12 Kd=76nM // 1b52.pdf (3-mer) +1nz7 2.40 2003 7.12 Ki=0.076uM // 1nz7.pdf (901) +1xd0 2.00 2004 7.12 Ki=0.075uM // 1xd0.pdf (ARE) +1z95 1.80 2005 7.12 Ki=76nM // 1z95.pdf (198) +2pov 1.60 2007 7.12 Ki=75nM // 2pou.pdf (I7B) +2x2r 2.20 2011 7.12 Ki=76.2nM // 2x2r.pdf (X2O) +3dx4 1.38 2009 7.12 Ki=76nM // 3dx0.pdf (GOO) +3hww 1.95 2009 7.12 Kd=75nM // 3hww.pdf (AKG) +4daf 2.50 2012 7.12 Kd=0.076uM // 4d8a.pdf (0J4) +4e0x 2.00 2012 7.12 Ki=76nM // 4e0w.pdf (KAI) +5upj 2.30 1997 7.12 Ki=75nM // 5upj.pdf (UIN) +6o48 1.46 2019 7.12 Ki=75nM // 6o48.pdf (0Q4) +1o3d 1.33 2003 7.13 Ki=0.074uM // 1o3d.pdf (780) +2j7d 2.24 2006 7.13 Kd=74nM // 2j7d.pdf (GI1) +3zc5 2.20 2013 7.13 Ki=74nM // 3zbx.pdf (W9Z) +4arw 2.20 2012 7.13 Kd=0.074uM // 4arw.pdf (HNR) +4b6p 2.30 2012 7.13 Ki=74nM // 4b6o.pdf (2HN) +4kx8 2.40 2013 7.13 Ki=74nM // 4kx8.pdf (4-mer) +4zbf 2.20 2015 7.13 Ki=0.074uM // 4zbf.pdf (4M7) +5lom 1.50 2016 7.13 Kd=74.1nM // 5l9g.pdf (SNW) +5obg 2.00 2018 7.13 Kd=74.1nM // 5o87.pdf (SY9) +2pv1 1.30 2007 7.14 Kd=73nM // 2pv1.pdf (7-mer) +2vot 1.95 2008 7.14 Ki=72nM // 2vjx.pdf (NHV) +3ffp 1.81 2009 7.14 Ki=72.5nM // 3ffp.pdf (LC1) +3n7o 1.80 2010 7.14 Ki=72nM // 3n7o.pdf (N7O) +4ks4 2.50 2013 7.14 Ki=72nM // 4ks1.pdf (1SN) +4wov 1.80 2015 7.14 Ki=72nM // 4wov.pdf (3SM) +4xaq 2.21 2015 7.14 Ki=71.7nM // 4xaq.pdf (40F) +5ehr 1.70 2016 7.14 Kd=73nM // 5ehr.pdf (5OD) +5my8 1.70 2017 7.14 Kd=72nM // 5mxx.pdf (RXZ) +6epz 1.80 2018 7.14 Kd=0.072uM // 6epy.pdf (MLB) +6fng 1.04 2018 7.14 Kd=73nM // 6fnf.pdf (DWT) +1elb 2.10 1994 7.15 Ki=70nM // 1elb.pdf (0Z4) +1fch 2.20 2000 7.15 Kd=70nM // 1fch.pdf (5-mer) +1pxn 2.50 2004 7.15 Ki=0.07uM // 1pxn.pdf (CK6) +1xr9 1.79 2005 7.15 Kd=70nM // 1xr8.pdf (9-mer) +1zog 2.30 2005 7.15 Ki=70nM // 1zog.pdf (K37) +2fqx 1.70 2006 7.15 Kd=71nM // 2fqx.pdf (GMP) +2qnn 1.48 2008 7.15 Ki=0.07uM // 2pqz.pdf (QN1) +3arp 1.55 2011 7.15 Kd=0.07uM // 3arp.pdf (DEQ) +3fql 1.80 2009 7.15 Kd=71nM // 3fqk.pdf (79Z) +3n9r 1.80 2010 7.15 Ki=70nM // 3n9r.pdf (TD3) +4c1t 2.39 2013 7.15 Kd=70.8nM // 4c1t.pdf (4-mer) +4ko8 1.98 2013 7.15 Kd=0.07uM // 4kln.pdf (AGS) +4xt2 1.70 2015 7.15 Kd=70nM // 4xt2.pdf (43L) +5hvs 1.75 2016 7.15 Kd=0.071uM // 5hvs.pdf (65V) +6fcj 2.49 2019 7.15 Kd=71.1nM // 6fcj.pdf (D4W) +6mku 1.73 2019 7.15 Kd=70nM // 6mku.pdf (ARG) +6nfh 1.40 2019 7.15 Kd=0.07uM // 6nfh.pdf (KLM) +6qr7 2.03 2019 7.15 Kd=70nM // 6qr7.pdf (JEK) +1f0u 1.90 2000 7.16 Ki=69nM // 1f0u.pdf (RPR) +3f3d 2.30 2008 7.16 Kd=69nM // 3f3d.pdf (MET) +4iva 1.50 2013 7.16 Ki=68.4nM // 4iva.pdf (1J5) +4o9w 1.69 2014 7.16 Kd=69.91nM // 4o9w.pdf (6-mer) +6u5y 1.53 2019 7.16 Kd=0.069uM // 6u5m.pdf (Q0M) +1g36 1.90 2001 7.17 Ki=67nM // 1g36.pdf (R11) +1o2h 1.77 2003 7.17 Ki=0.068uM // 1o2h.pdf (CR3) +2doo 2.43 2006 7.17 Kd=67nM // 2doo.pdf (C4H) +2i6b 2.30 2007 7.17 Kd=68nM // 2i6a.pdf (89I) +3el4 2.00 2009 7.17 Kd=67.4nM // 3ekp.pdf (ROC) +3tsk 2.00 2012 7.17 Kd=67nM // 3ts4.pdf (QEG) +4i9h 2.17 2013 7.17 Kd=0.068uM // 4i8x.pdf (1E4) +4o0x 2.48 2014 7.17 Ki=68nM // 4o0r.pdf (2OQ) +5bv3 2.25 2015 7.17 Kd=68nM // 5bv3.pdf (M7G) +5u28 1.80 2017 7.17 Kd=67nM // 5u28.pdf (82V) +5v0n 2.16 2017 7.17 Ki=67.1nM // 5v0n.pdf (8W4) +6g2l 1.48 2018 7.17 Ki=68nM // 6g2l.pdf (EJ8) +6hlx 1.65 2018 7.17 Kd=67nM // 6hlx.pdf (G9Z) +6htg 1.94 2018 7.17 Kd=67nM // 6hqy.pdf (T61) +6p9e 2.00 2019 7.17 Kd=67.6nM // 6p9e.pdf (O6D) +2q63 2.20 2008 7.18 Kd=66nM // 2pym.pdf (1UN) +2xj2 2.20 2011 7.18 Kd=66nM // 2xix.pdf (985) +5wex 1.26 2017 7.18 Ki=66.3nM // 5uln.pdf (8JS) +6e5l 1.17 2019 7.18 Ki=66.7nM // 6e5l.pdf (HVD) +1fcx 1.47 2000 7.19 Kd=64nM // 1fcx.pdf (184) +1gi4 1.37 2002 7.19 Ki=0.065uM // 1gi4.pdf (122) +1hsl 1.89 1994 7.19 Kd=0.064uM // 1hsl.pdf (HIS) +1q7a 1.60 2004 7.19 Kd=64nM // 1q7a.pdf (OPB) +1z9y 1.66 2006 7.19 Ki=65nM // 1z9y.pdf (FUN) +2j7h 1.95 2006 7.19 Kd=65nM // 2j7h.pdf (AZF) +3f19 1.13 2008 7.19 Kd=65.1nM // 3f15.pdf (HS6) +3gdt 1.60 2009 7.19 Ki=64nM // 3gdt.pdf (UP6) +3nsn 2.10 2010 7.19 Ki=65nM // 3nsn.pdf (TMX-CTO) +4app 2.20 2012 7.19 Ki=0.064uM // 4app.pdf (N53) +4zx3 2.00 2016 7.19 Ki=0.065uM // 4zw3.pdf (4TK) +5am7 1.96 2015 7.19 Kd=64.5nM // 5am6.pdf (38O) +5ha1 1.35 2016 7.19 Kd=64.1nM // 5h8t.pdf (RNE) +5t9z 1.40 2017 7.19 Kd=64nM // 5t9u.pdf (78R) +6c7x 1.50 2018 7.19 Ki=65.2nM // 6c7w.pdf (EO7) +6ndl 2.00 2019 7.19 Ki=0.065uM // 6ndl.pdf (BQX) +2pow 1.75 2007 7.20 Ki=63nM // 2pou.pdf (I7C) +2pqb 1.80 2008 7.20 Kd=63nM // 2pq9.pdf (GG9) +2xii 1.80 2010 7.20 Kd=63.3nM // 2xib.pdf (TA9) +3c79 2.48 2008 7.20 Kd=63nM // 3c79.pdf (IM4) +3k2f 1.98 2009 7.20 Ki=63nM // 3k2f.pdf (NKX) +3mz6 2.00 2010 7.20 Ki=63nM // 3mz3.pdf (B3N) +4g8n 2.30 2012 7.20 Kd=63nM // 4g8m.pdf (G8M) +2yek 1.98 2011 7.21 Kd=61.3nM // 2yek.pdf (EAM) +3f1a 1.25 2008 7.21 Kd=61.1nM // 3f15.pdf (HS7) +3s77 1.86 2011 7.21 Kd=61nM // 3s71.pdf (EVI) +4av5 1.40 2012 7.21 Kd=61.0nM // 4auy.pdf (FYZ) +4b73 2.50 2012 7.21 Kd=0.062uM // 4b6e.pdf (4VA) +5bwc 2.45 2015 7.21 Ki=0.061uM // 5bwb.pdf (HBP) +5i80 1.45 2016 7.21 Kd=62nM // 5i1q.pdf (67B) +5kly 1.30 2017 7.21 Kd=0.061uM // 5kly.pdf (6UR) +5zg3 1.65 2019 7.21 Ki=0.061uM // 5zg0.pdf (9C6) +1gvx 1.00 2002 7.22 Ki=60nM // 1gvx.pdf (6-mer) +1lan 1.90 1995 7.22 Ki=60nM // 1lan.pdf (LEU) +1sw2 2.10 2004 7.22 Kd=60nM // 1sw2.pdf (BET) +2epn 1.61 2008 7.22 Ki=60nM // 2epn.pdf (NGT) +2h6t 1.90 2007 7.22 Ki=60nM // 2h6t.pdf (6-mer) +2hnc 1.55 2006 7.22 Ki=60nM // 2hnc.pdf (1SA) +3cyz 1.80 2009 7.22 Kd=60.0nM // 3cyz.pdf (9OD) +3dzt 1.80 2009 7.22 Kd=60.2nM // 3dye.pdf (EAH) +3k99 2.10 2010 7.22 Ki=60nM // 3k97.pdf (PFT) +3m35 2.20 2010 7.22 Ki=60nM // 3m35.pdf (M35) +3m96 1.40 2011 7.22 Kd=60nM // 3m96.pdf (E38) +3pcj 2.13 1998 7.22 Kd=0.06uM // 3pcj.pdf (INO) +3uz5 1.90 2012 7.22 Ki=0.06uM // 3uxd.pdf (0CU) +4cra 1.80 2015 7.22 Ki=0.06uM // 4cr5.pdf (XJ8) +4gfm 2.30 2013 7.22 Ki=0.06uM // 4gfm.pdf (0X2) +4o0y 2.20 2014 7.22 Ki=60nM // 4o0r.pdf (2OO) +5tfx 1.50 2017 7.22 Ki=60.9nM // 5tfx.pdf (7B1) +5we9 1.80 2017 7.22 Ki=0.06uM // 5w3i.pdf (GY7) +6k3l 2.09 2019 7.22 Kd=60.1nM // 6k3l.pdf (3NG) +3f8e 2.00 2009 7.23 Ki=59nM // 3f8e.pdf (TE1) +4avh 2.10 2012 7.23 Kd=59.5nM // 4auy.pdf (FK9) +4djx 1.50 2012 7.23 Ki=59nM // 4dju.pdf (0KQ) +4lxd 1.90 2013 7.23 Ki=59nM // 4lvt.pdf (1XV) +1g2l 1.90 2001 7.24 Ki=57nM // 1g2l.pdf (T87) +1oyt 1.67 2003 7.24 Ki=0.057uM // 1oyt.pdf (FSN) +2psv 1.75 2007 7.24 Ki=58nM // 2psu.pdf (MUV) +3ikg 1.86 2009 7.24 Ki=0.057uM // 3ikd.pdf (J8Z) +3n3g 1.60 2010 7.24 Ki=58nM // 3n3g.pdf (93N) +3o84 2.10 2010 7.24 Kd=58nM // 3o82.pdf (HTJ) +3p3t 1.45 2011 7.24 Kd=57.91nM // 3p3r.pdf (3M3) +4azb 2.10 2013 7.24 Kd=57.69nM // 4az5.pdf (OAN) +4fm7 1.56 2012 7.24 Kd=57nM // 4fm7.pdf (0UP) +4ha5 1.83 2012 7.24 Ki=58nM // 4h1e.pdf (13W) +4r75 1.28 2015 7.24 Kd=57nM // 4r73.pdf (S7P) +5ad1 1.32 2016 7.24 Kd=58nM // 5a5d.pdf (8LC) +5dh4 2.20 2016 7.24 Ki=58nM // 5dh4.pdf (5AV) +5nxw 1.10 2018 7.24 Ki=57.4nM // 5nxg.pdf (RA9) +5xmx 2.00 2018 7.24 Kd=57nM // 5xmx.pdf (89L) +6g3q 1.01 2018 7.24 Ki=57.9nM // 6g3q.pdf (FO9) +6jb0 1.63 2019 7.24 Kd=0.058uM // 6j9w.pdf (TRE) +1jet 1.20 1997 7.25 Kd=56nM // 1jet.pdf (3-mer) +2ces 2.15 2006 7.25 Kd=56nM // 2ces.pdf (GIM) +2ole 2.40 2008 7.25 Ki=56.2nM // 2ole.pdf (KR2) +2qbw 1.80 2008 7.25 Kd=56nM // 2qbw.pdf (8-mer) +3gcs 2.10 2009 7.25 Kd=56nM // 3gcp.pdf (BAX) +3mhl 1.90 2010 7.25 Kd=0.056uM // 3mhl.pdf (J71) +3p3r 1.25 2011 7.25 Kd=56.05nM // 3p3r.pdf (3M1) +1dhi 1.90 1994 7.26 Kd=55nM // 1dhi.pdf (MTX) +1mrx 2.00 2003 7.26 Kd=55nM // 1mrx.pdf (K57) +2qzr 1.95 2007 7.26 Ki=55nM // 2qzr.pdf (S79) +2xib 2.20 2010 7.26 Kd=55.1nM // 2xib.pdf (DFU) +3cz1 1.50 2009 7.26 Kd=55.0nM // 3cyz.pdf (NBB) +3gc5 1.40 2009 7.26 Ki=55nM // 3eos.pdf (2MQ) +3p5o 1.60 2010 7.26 Kd=55.2nM // 3p5o.pdf (EAM) +4ly1 1.57 2013 7.26 Kd=0.0552uM // 4lxz.pdf (20Y) +4nnr 1.98 2014 7.26 Kd=55nM // 4nnr.pdf (FK5) +5hvt 1.75 2016 7.26 Kd=0.055uM // 5hvs.pdf (NVS) +6mlj 1.60 2019 7.26 Kd=55nM // 6mku.pdf (ARG) +4itp 1.70 2014 7.27 Ki=54nM // 4itp.pdf (1GD) +4xit 1.86 2015 7.27 Ki=54nM // 4xip.pdf (40Z) +6q3y 1.20 2019 7.27 Kd=54nM // 6q3y.pdf (HG5) +1b40 2.20 1999 7.28 Kd=53nM // 1b40.pdf (3-mer) +1hii 2.30 1995 7.28 Ki=53nM // 1hii.pdf (C20) +1kel 1.90 1996 7.28 Kd=52nM // 1kel.pdf (AAH) +2ceq 2.14 2006 7.28 Ki=53nM // 2ceq.pdf (GIM) +2cgr 2.20 1994 7.28 Kd=53nM // 2cgr.pdf (GAS) +2pql 2.20 2007 7.28 Kd=53nM // 2pql.pdf (TSS) +2qhz 1.85 2008 7.28 Ki=53nM // 2qhy.pdf (MZ2) +2yel 1.65 2011 7.28 Kd=52.5nM // 2yel.pdf (WSH) +3a6t 1.96 2009 7.28 Kd=52nM // 3a6s.pdf (8OG) +3fl5 2.30 2009 7.28 Ki=52nM // 3fl5.pdf (TXQ) +3o7u 1.71 2011 7.28 Ki=52nM // 3o7u.pdf (O7U) +4alx 2.30 2012 7.28 Ki=52nM // 4alx.pdf (IZN) +4m2w 1.66 2013 7.28 Ki=52nM // 4m2r.pdf (ETS) +4qjx 1.95 2015 7.28 Kd=52nM // 4qiy.pdf (WWO) +5cap 2.40 2015 7.28 Ki=52nM // 5c8k.pdf (4ZH) +5i7x 1.18 2016 7.28 Kd=53nM // 5i1q.pdf (67B) +5i7y 1.45 2016 7.28 Kd=52nM // 5i1q.pdf (69G) +5ia4 1.80 2016 7.28 Kd=52nM // 5i9v.pdf (88Z) +3ccz 1.70 2008 7.29 Kd=51.7nM // 3cct.pdf (5HI) +4do4 1.40 2012 7.29 Ki=51nM // 4do4.pdf (DJN) +4iwz 1.60 2013 7.29 Ki=51nM // 4iwz.pdf (1GO) +5xva 1.85 2018 7.29 Ki=0.051uM // 5xva.pdf (8FU) +6fa4 2.02 2018 7.29 Kd=0.051uM // 5ocg.pdf (D1W) +6mji 2.30 2019 7.29 Kd=51.5nM // 6miv.pdf (JTD) +1o3i 1.51 2003 7.30 Ki=0.05uM // 1o3i.pdf (907) +1tmn 1.90 1989 7.30 Ki=50nM // 1tmn.pdf (0ZN) +1zge 1.65 2006 7.30 Ki=50nM // 1zge.pdf (SDA) +2i3i 2.30 2006 7.30 Ki=0.05uM // 2i3i.pdf (618) +2qi1 2.00 2008 7.30 Ki=50nM // 2qhy.pdf (MZ4) +2uxi 2.50 2007 7.30 Kd=0.05uM // 2uxh.pdf (G50) +2vvn 1.85 2008 7.30 Kd=50nM // 2vvn.pdf (NHT) +3c52 2.30 2008 7.30 Ki=0.05uM // 3c52.pdf (PGH) +3n0n 1.50 2011 7.30 Ki=50nM // 3mzc.pdf (P9B) +3r16 1.60 2011 7.30 Ki=50nM // 3r16.pdf (5UN) +4b1j 2.08 2012 7.30 Kd=50.0nM // 4a0d.pdf (A1R) +4qyy 1.65 2014 7.30 Kd=0.05uM // 4qyy.pdf (3G7) +4riu 1.65 2015 7.30 Ki=50nM // 4riu.pdf (3QR) +4sga 1.80 1991 7.30 Ki=50nM // 4sga.pdf (5-mer) +5l7h 1.84 2016 7.30 Ki=50nM // 5l7e.pdf (6QG) +6ckr 1.62 2018 7.30 Kd=0.05uM // 6ckr.pdf (F5V) +1o1s 2.30 2003 7.31 Ki=49nM // 1o1s.pdf (1NH) +3uod 2.50 2012 7.31 Kd=49nM // 3unj.pdf (0C3) +4nyf 1.90 2014 7.31 Kd=49nM // 4nyf.pdf (4BI) +5tbm 1.85 2016 7.31 Kd=0.049uM // 5tbm.pdf (79A) +6ex1 1.60 2018 7.31 Ki=49.4nM // 6evr.pdf (N19) +6i64 1.91 2019 7.31 Kd=48.7nM // 6i61.pdf (H48) +1qf1 2.00 1999 7.32 Ki=48nM // 1qf1.pdf (TI1) +1ydt 2.30 1997 7.32 Ki=48nM // 1ydt.pdf (IQB) +2j7e 2.19 2006 7.32 Kd=48nM // 2j7e.pdf (GI2) +3ipu 2.40 2010 7.32 Ki=48nM // 3ipq.pdf (O40) +3kv2 1.55 2009 7.32 Kd=47.51nM // 3kv2.pdf (NNH) +3pww 1.22 2011 7.32 Ki=48nM // 3ms3.pdf (ROC) +4c9x 1.20 2014 7.32 Kd=48nM // 4c9w.pdf (VHS) +4qj0 1.55 2015 7.32 Kd=48nM // 4qiy.pdf (WWX) +6c9s 2.23 2019 7.32 Ki=48nM // 6c67.pdf (ERP) +6p3t 2.50 2019 7.32 Ki=0.048uM // 6p3t.pdf (NRS) +6s5k 1.60 2019 7.32 Ki=47.9nM // 6s4n.pdf (KWE) +2j2u 1.90 2006 7.33 Ki=47nM // 2j2u.pdf (GSQ) +2r2m 2.10 2008 7.33 Ki=47.1nM // 2r2m.pdf (I50) +4ayq 1.10 2013 7.33 Kd=47nM // 4ayp.pdf (MVL) +5w2s 2.40 2018 7.33 Kd=46.5nM // 5w2o.pdf (KMG) +6h77 2.10 2018 7.33 Kd=46.3nM // 6h77.pdf (ATP) +6hly 1.40 2018 7.33 Kd=47nM // 6hly.pdf (G9Z) +1uw6 2.20 2004 7.34 Kd=45.2nM // 1uw6.pdf (NCT) +2gv6 2.10 2006 7.34 Ki=46nM // 2gv6.pdf (730) +2vvs 2.24 2008 7.34 Ki=46nM // 2vvs.pdf (OAN) +2ydw 1.90 2011 7.34 Kd=46.0nM // 2ydw.pdf (WSH) +3f7i 1.90 2009 7.34 Ki=46nM // 3f7g.pdf (G13) +4mnp 2.50 2014 7.34 Kd=45.5nM // 4mmp.pdf (SLB) +5dqc 2.47 2016 7.34 Ki=45.6nM // 5dqc.pdf (5E7) +5ia3 1.79 2016 7.34 Kd=46nM // 5i9v.pdf (P17) +1qkb 1.80 1999 7.35 Kd=45nM // 1qkb.pdf (3-mer) +1ttm 1.95 2004 7.35 Kd=45nM // 1ttm.pdf (667) +3rtf 1.70 2011 7.35 Ki=45nM // 3rtf.pdf (CWD) +3s6t 2.30 2012 7.35 Ki=45nM // 3s6t.pdf (OAN) +3su2 1.50 2012 7.35 Ki=44.8nM // 3su0.pdf (TSV) +3zdh 2.20 2013 7.35 Ki=45nM // 3zdg.pdf (XRS) +4z93 1.27 2015 7.35 Kd=44.6nM // 4z93.pdf (4LD) +6ma4 2.00 2018 7.35 Kd=0.045uM // 6ma1.pdf (JA7) +1k6p 2.20 2002 7.36 Kd=44nM // 1k6p.pdf (XN3) +1swg 1.80 1998 7.36 Kd=43.9nM // 1swg.pdf (BTN) +4ca7 1.82 2013 7.36 Ki=44nM // 4ca5.pdf (3EF) +4gu6 1.95 2013 7.36 Kd=44nM // 4gu6.pdf (10N) +4q6d 1.12 2014 7.36 Kd=43.5nM // 4q6d.pdf (WW3) +4xmb 2.43 2015 7.36 Kd=44nM // 4xmb.pdf (41P) +5fl6 1.95 2015 7.36 Ki=43.6nM // 5fl4.pdf (Y0R) +5vc4 2.10 2017 7.36 Kd=43.7nM // 5v5y.pdf (XZN) +6d55 1.68 2018 7.36 Kd=0.044uM // 6d55.pdf (FWA) +6e4a 1.26 2018 7.36 Kd=44nM // 6e4a.pdf (HRY) +6q3z 2.00 2019 7.36 Kd=44nM // 6q3y.pdf (HG8) +6qmj 1.86 2019 7.36 Kd=0.044uM // 6qmc.pdf (J6K) +1b51 1.80 1999 7.37 Kd=43nM // 1b51.pdf (3-mer) +1cnx 1.90 1995 7.37 Kd=43nM // 1cnx.pdf (EG2) +1fao 1.80 2000 7.37 Kd=0.043uM // 1fao.pdf (4IP) +3dp4 2.11 2008 7.37 Kd=43nM // 3dp4.pdf (AMQ) +3f7g 2.30 2009 7.37 Ki=43nM // 3f7g.pdf (389) +3m5e 1.70 2010 7.37 Kd=0.043uM // 3m5e.pdf (JDR) +5f60 1.35 2017 7.37 Kd=43nM // 5f5z.pdf (5VZ) +5ufp 1.90 2017 7.37 Kd=42.5nM // 5t0t.pdf (86D) +6g37 1.48 2018 7.37 Kd=42.7nM // 6g33.pdf (FTU) +6nwl 1.60 2019 7.37 Ki=43nM // 6nwk.pdf (HCY) +6pve 2.30 2019 7.37 Ki=43nM // 6pve.pdf (OZP) +1bxq 1.41 1998 7.38 Ki=42nM // 1bxq.pdf (PP8) +1qf0 2.20 1999 7.38 Ki=42nM // 1qf0.pdf (TI2) +2qi0 2.10 2008 7.38 Ki=42nM // 2qhy.pdf (MZ3) +4hfp 2.40 2013 7.38 Kd=42nM // 4hfp.pdf (15U) +4o07 1.86 2014 7.38 Ki=42nM // 4o04.pdf (FGH) +5ceq 1.91 2015 7.38 Ki=0.042uM // 5ceo.pdf (50F) +5igm 1.60 2016 7.38 Kd=41.7nM // 5igk.pdf (BMF) +5lny 1.88 2017 7.38 Kd=42nM // 5lny.pdf (70K) +5tcj 2.40 2017 7.38 Kd=42nM // 5tcf.pdf (79V) +5zaj 1.65 2018 7.38 Ki=42nM // 5za7.pdf (32I) +6gwe 2.30 2019 7.38 Ki=42nM // 6gwe.pdf (ODB) +1d3p 2.10 2000 7.39 Kd=41nM // 1d3p.pdf (BT3) +2hzy 1.35 2006 7.39 Ki=41nM // 2hzy.pdf (DHJ) +3mna 1.50 2011 7.39 Ki=41nM // 3mna.pdf (DWH) +3p5l 1.50 2011 7.39 Ki=40.8nM // 3p58.pdf (IT5) +4na9 2.24 2014 7.39 Ki=41nM // 4na7.pdf (1T7) +1b55 2.40 1999 7.40 Kd=40nM // 1b55.pdf (4IP) +1drj 2.50 1995 7.40 Kd=0.040uM // 1drj.pdf (RIP) +1f8c 1.70 2001 7.40 Ki=0.04uM // 1f8c.pdf (4AM) +1k1m 2.20 2001 7.40 Kd=40nM // 1k1m.pdf (FD4) +1oar 2.22 2004 7.40 Kd=40nM // 1oar.pdf (AZN) +1owh 1.61 2003 7.40 Ki=40nM // 1owh.pdf (239) +1zoe 1.77 2005 7.40 Ki=40nM // 1zoe.pdf (K25) +2bpy 1.90 1999 7.40 Ki=39.8nM // 2bpy.pdf (3IN) +2i3h 1.62 2006 7.40 Ki=0.04uM // 2i3h.pdf (4-mer) +2zy1 1.78 2009 7.40 Ki=0.04uM // 2zy1.pdf (830) +3f18 1.13 2008 7.40 Kd=39.5nM // 3f15.pdf (HS5) +3re4 2.00 2012 7.40 Kd=40nM // 3re4.pdf (TO1) +3rlq 1.90 2011 7.40 Ki=40nM // 3rlp.pdf (3RQ) +3up2 2.30 2012 7.40 Kd=40nM // 3unj.pdf (0C8) +3vha 1.39 2012 7.40 Kd=40nM // 3vha.pdf (VHA) +3zi0 1.90 2013 7.40 Kd=0.04uM // 3zhx.pdf (FM8) +4jyt 2.00 2014 7.40 Ki=0.04uM // 4jyt.pdf (N4A) +4jzi 2.00 2014 7.40 Ki=0.04uM // 4jzi.pdf (N4C) +4kn0 2.10 2013 7.40 Kd=40nM // 4kmz.pdf (MTX) +4z83 1.80 2015 7.40 Ki=40nM // 4z83.pdf (4L7) +5tuz 1.95 2017 7.40 Kd=40nM // 5tuy.pdf (7L6) +6im4 1.93 2019 7.40 Kd=40nM // 6im4.pdf (6-mer) +1ik4 2.00 2001 7.41 Ki=39nM // 1ik4.pdf (PGH) +2q2a 1.79 2008 7.41 Kd=0.039uM // 2pvu.pdf (ARG) +3s5y 2.10 2012 7.41 Ki=39.1nM // 3s5y.pdf (DGJ) +3zns 2.45 2013 7.41 Ki=39nM // 3znr.pdf (NU7) +4j21 1.93 2013 7.41 Kd=39nM // 3w51.pdf (AJ6) +4p5z 2.00 2014 7.41 Kd=39.3nM // 4p4c.pdf (Q7M) +4qpl 1.90 2014 7.41 Kd=39nM // 4qpl.pdf (V3L) +4wn5 1.15 2015 7.41 Kd=39nM // 4wn5.pdf (MVC) +5ne5 1.05 2017 7.41 Kd=39nM // 5ne5.pdf (KIF) +6fyz 2.15 2018 7.41 Kd=0.039uM // 6fyz.pdf (EBE) +1q5k 1.94 2004 7.42 Ki=38nM // 1q5k.pdf (TMU) +1t32 1.85 2005 7.42 Ki=38nM // 1t32.pdf (OHH) +2pou 1.60 2007 7.42 Ki=38nM // 2pou.pdf (I7A) +2xys 1.91 2011 7.42 Ki=38nM // 2xys.pdf (SY9) +3ryy 1.16 2011 7.42 Kd=38nM // 3ryj.pdf (RYY) +3zm9 1.90 2013 7.42 Kd=38nM // 3zm9.pdf (QMQ) +5nk3 1.59 2017 7.42 Kd=38nM // 5njz.pdf (92Q) +6ei5 2.20 2018 7.42 Kd=38.3nM // 6ei5.pdf (B5Q) +1b5j 1.80 1999 7.43 Kd=37nM // 1b5j.pdf (3-mer) +2bak 2.20 2005 7.43 Kd=37nM // 2bak.pdf (AQZ) +2isw 1.75 2006 7.43 Ki=37nM // 2isv.pdf (PGH) +3mmf 1.50 2011 7.43 Ki=37nM // 3mmf.pdf (D9H) +4o05 1.79 2014 7.43 Ki=37nM // 4o04.pdf (2Q9) +4qgd 1.80 2014 7.43 Kd=37nM // 4qem.pdf (PZZ) +6eol 1.50 2018 7.43 Kd=0.037uM // 6eog.pdf (BKH) +1ciz 1.64 1999 7.44 Ki=36nM // 1ciz.pdf (DPS) +1qb9 1.80 2000 7.44 Ki=36nM // 1qb9.pdf (806) +1vzq 1.54 2005 7.44 Ki=36nM // 1vzq.pdf (SHY) +2f7o 1.43 2006 7.44 Ki=0.036uM // 2f7o.pdf (MSN) +2oxn 1.70 2007 7.44 Ki=36nM // 2oxn.pdf (OAN) +2qbq 2.10 2008 7.44 Ki=0.036uM // 2qbp.pdf (4B3) +2r38 1.81 2008 7.44 Ki=0.036uM // 2r38.pdf (G4G) +3znr 2.40 2013 7.44 Ki=36nM // 3znr.pdf (NU9) +4avj 2.10 2012 7.44 Kd=36.5nM // 4auy.pdf (J73) +4m2v 1.72 2013 7.44 Ki=36nM // 4m2r.pdf (BZ1) +6o0o 2.00 2019 7.44 Ki=36nM // 6o0k.pdf (F3Q) +1n0s 2.00 2003 7.45 Kd=35.2nM // 1n0s.pdf (FLU) +2ccb 1.65 2006 7.45 Kd=35.76nM // 2ccb.pdf (RBF) +4azi 1.98 2013 7.45 Kd=35.56nM // 4az5.pdf (OAN) +1sqo 1.84 2004 7.46 Ki=0.035uM // 1sqo.pdf (UI2) +1yei 1.90 1999 7.46 Kd=35nM // 1yei.pdf (PGG) +1yej 1.85 1999 7.46 Kd=35nM // 1yej.pdf (PNF) +2p53 2.10 2007 7.46 Ki=35nM // 2p53.pdf (NNG) +3fed 1.29 2009 7.46 Ki=34.6nM // 3fec.pdf (BIX) +3ocz 1.35 2011 7.46 Ki=35nM // 3ocz.pdf (SRA) +3t2w 1.50 2012 7.46 Kd=35nM // 3szj.pdf (BTN) +4cpr 1.80 2014 7.46 Ki=35nM // 4coe.pdf (378) +4dff 2.11 2012 7.46 Ki=35nM // 4dff.pdf (0JP) +4q4o 1.35 2014 7.46 Kd=34.3nM // 4q4o.pdf (2YM) +5f61 1.45 2017 7.46 Kd=35nM // 5f5z.pdf (5W0) +5fdc 1.75 2016 7.46 Ki=34.8nM // 5fdc.pdf (5WN) +5msb 1.30 2018 7.46 Kd=35nM // 5llc.pdf (V13) +5nlk 1.80 2018 7.46 Kd=0.035uM // 5nlk.pdf (92E) +6gxb 1.35 2019 7.46 Ki=35nM // 6gxb.pdf (FF5) +6qmk 1.72 2019 7.46 Kd=0.035uM // 6qmc.pdf (J8H) +1xh4 2.45 2005 7.47 Kd=34nM // 1xh4.pdf (R69) +3oe4 1.49 2011 7.47 Ki=34nM // 3nw9.pdf (610) +3own 2.00 2010 7.47 Ki=34nM // 3own.pdf (3OX) +5ny3 1.40 2018 7.47 Ki=33.9nM // 5nxg.pdf (9E8) +5o07 1.80 2017 7.47 Ki=33.8nM // 5o07.pdf (1VQ) +5ogb 1.80 2018 7.47 Kd=34nM // 5ogb.pdf (9U5) +5tmp 1.98 1998 7.47 Kd=34nM // 5tmp.pdf (Z5A) +6maj 2.14 2019 7.47 Kd=0.034uM // 6maj.pdf (JAV) +1iiq 1.83 2002 7.48 Ki=33nM // 1iiq.pdf (0ZR) +1k6c 2.20 2002 7.48 Kd=33nM // 1k6c.pdf (MK1) +1u71 2.20 2005 7.48 Ki=33nM // 1u71.pdf (MXA) +2qhy 1.85 2008 7.48 Ki=33nM // 2qhy.pdf (MZ1) +2qwe 2.00 1998 7.48 Ki=0.033uM // 2qwe.pdf (GNA) +3l3l 2.50 2010 7.48 Ki=33nM // 3l3l.pdf (L3L) +3u92 1.90 2012 7.48 Ki=32.8nM // 3u92.pdf (KAI) +6dl2 1.47 2019 7.48 Ki=33nM // 6dl2.pdf (GUJ) +6eya 2.10 2018 7.48 Kd=33nM // 6ei5.pdf (C4K) +6qau 2.48 2019 7.48 Kd=32.9nM // 6qas.pdf (1FV) +2hhn 1.55 2007 7.49 Ki=32nM // 2hhn.pdf (GNQ) +3m6r 2.40 2011 7.49 Kd=32nM // 3m6r.pdf (BB2) +3nyx 2.50 2010 7.49 Ki=32nM // 3nyx.pdf (TZ1) +4emr 1.75 2012 7.49 Kd=32.1nM // 4emf.pdf (MGP) +4l6t 1.86 2013 7.49 Kd=32nM // 4l6t.pdf (5-mer) +5vih 2.40 2017 7.49 Ki=32.2nM // 5dex.pdf (5DZ) +4cpw 1.70 2014 7.50 Ki=31.5nM // 4coe.pdf (V78) +5mwp 1.82 2018 7.50 Ki=31.6nM // 5mwp.pdf (ECV) +6hk3 2.35 2019 7.50 Kd=31.4nM // 6hk3.pdf (G8B) +6otg 1.50 2019 7.50 Ki=31.4nM // 6otg.pdf (4UY) +2vwo 1.60 2009 7.51 Ki=31nM // 2vvc.pdf (LZG) +3n2v 1.55 2010 7.51 Ki=31nM // 3n2u.pdf (JT5) +4hdp 1.22 2013 7.51 Ki=30.9nM // 4hdb.pdf (G52) +4qf8 1.65 2014 7.51 Kd=31nM // 4qem.pdf (SPD) +5byi 1.15 2015 7.51 Ki=30.7nM // 5byi.pdf (4WA) +6fhk 1.66 2018 7.51 Kd=31.15nM // 6fhk.pdf (ADP) +6sge 1.50 2019 7.51 Kd=30.8nM // 6hxu.pdf (GTP) +1bm7 2.00 1998 7.52 Kd=30nM // 1bm7.pdf (FLF) +1ivp 2.50 1993 7.52 Ki=30nM // 1ivp.pdf (1ZK) +1lah 2.06 1995 7.52 Kd=30nM // 1lah.pdf (ORN) +1lf2 1.80 2002 7.52 Ki=30nM // 1lf2.pdf (R37) +1lke 1.90 2003 7.52 Kd=30.2nM // 1lke.pdf (DOG) +1mmq 1.90 1996 7.52 Ki=0.03uM // 1mmq.pdf (RRS) +1uml 2.50 2004 7.52 Ki=30nM // 1uml.pdf (FR4) +1zfq 1.55 2006 7.52 Ki=30nM // 1zfq.pdf (ZEC) +2mas 2.30 1997 7.52 Kd=30nM // 2mas.pdf (PIR) +3ekr 2.00 2008 7.52 Ki=0.03uM // 3eko.pdf (PY9) +3hfb 1.92 2010 7.52 Ki=0.03uM // 3hfb.pdf (ML4) +3hmo 2.40 2010 7.52 Kd=30.5nM // 3hmn.pdf (STU) +3l4u 1.90 2010 7.52 Ki=0.03uM // 3l4t.pdf (DSK) +3myq 1.35 2011 7.52 Kd=30nM // 3m96.pdf (E27) +3rlr 1.70 2011 7.52 Ki=30nM // 3rlp.pdf (3RR) +4dq2 2.50 2012 7.52 Ki=0.03uM // 3v7c.pdf (BTX) +4f6w 2.39 2013 7.52 Kd=0.03uM // 4f6s.pdf (0SS) +4ty6 1.85 2014 7.52 Ki=30nM // 4ty6.pdf (39D) +5d48 1.81 2016 7.52 Ki=0.03uM // 5d45.pdf (L96) +5i8g 1.41 2016 7.52 Kd=0.03uM // 5i83.pdf (69E) +5i9x 1.43 2016 7.52 Kd=30nM // 5i9v.pdf (DB8) +5nau 2.25 2018 7.52 Kd=29.86nM // 5nap.pdf (DZ0) +5znc 1.66 2019 7.52 Kd=29.9nM // 5znc.pdf (QI9) +5u8c 1.60 2017 7.53 Ki=29.58nM // 5u8c.pdf (84J) +2f1g 1.90 2006 7.54 Ki=29nM // 2f1g.pdf (GNF) +4hu1 1.95 2013 7.54 Kd=29nM // 4ht0.pdf (V13) +4qer 1.20 2014 7.54 Kd=29nM // 4qem.pdf (STL) +6cwh 2.00 2018 7.54 Kd=29nM // 6cwf.pdf (6LA) +6mln 1.72 2019 7.54 Kd=29nM // 6mku.pdf (ARG) +1k1j 2.20 2001 7.55 Kd=28nM // 1k1j.pdf (FD2) +1lpk 2.20 2003 7.55 Ki=28nM // 1lpk.pdf (CBB) +1tlp 2.30 1989 7.55 Ki=28nM // 1tlp.pdf (RDF) +1v0l 0.98 2004 7.55 Ki=0.028uM // 1v0l.pdf (XIF-XYP) +2oi0 2.00 2007 7.55 Ki=28nM // 2oi0.pdf (283) +2xj1 2.13 2011 7.55 Kd=28nM // 2xix.pdf (XJ1) +3b50 1.40 2007 7.55 Kd=28nM // 3b50.pdf (SLB) +3ni5 2.10 2011 7.55 Ki=28nM // 3ni5.pdf (C1H) +3rz0 1.80 2011 7.55 Kd=28nM // 3ryj.pdf (RZ0) +4asj 2.25 2012 7.55 Kd=0.028uM // 4arw.pdf (N6A) +4ngn 1.64 2014 7.55 Ki=28.1nM // 4ngn.pdf (J96) +5c8n 2.40 2015 7.55 Ki=28nM // 5c8k.pdf (4YX) +5oot 2.10 2017 7.55 Ki=0.0285uM // 5oop.pdf (4K4) +6aqs 1.57 2018 7.55 Ki=28nM // 6aqs.pdf (IM5) +6gvf 2.50 2019 7.55 Ki=28nM // 6gvf.pdf (FE5) +6hsh 1.55 2018 7.55 Kd=28.4nM // 6hqy.pdf (GOK) +6o9c 2.45 2019 7.55 Kd=28.5nM // 6o9b.pdf (9-mer) +3cct 2.12 2008 7.56 Kd=27.4nM // 3cct.pdf (3HI) +3suf 2.19 2012 7.56 Ki=27.8nM // 3su0.pdf (SUE) +1d09 2.10 2000 7.57 Ki=27nM // 1d09.pdf (PAL) +1qhc 1.70 1999 7.57 Ki=27nM // 1qhc.pdf (PUA) +2avs 1.10 2006 7.57 Ki=27.0nM // 2avs.pdf (MK1) +2pyn 1.85 2008 7.57 Kd=27nM // 2pym.pdf (1UN) +3cd0 2.40 2008 7.57 Kd=26.9nM // 3cct.pdf (6HI) +3ipq 2.00 2010 7.57 Ki=27nM // 3ipq.pdf (965) +3ocp 2.49 2011 7.57 Kd=27nM // 3ocp.pdf (CMP) +3q6w 1.75 2011 7.57 Kd=27nM // 3q6w.pdf (Q6W) +4crb 1.85 2015 7.57 Ki=0.027uM // 4cr5.pdf (7P0) +4fnn 2.24 2012 7.57 Kd=27.2nM // 3t2v.pdf (STE) +4nvp 2.50 2014 7.57 Kd=27nM // 4nvp.pdf (7CH) +4pmm 2.00 2014 7.57 Kd=27nM // 4pmm.pdf (31V) +5ive 1.78 2016 7.57 Kd=0.027uM // 5isl.pdf (6E8) +6gla 1.92 2018 7.57 Kd=27nM // 6gl9.pdf (F4B) +3cda 2.07 2008 7.58 Kd=26.3nM // 3cct.pdf (8HI) +2fdp 2.50 2006 7.59 Ki=26nM // 2fdp.pdf (FRP) +2xb8 2.40 2010 7.59 Ki=26nM // 2xb8.pdf (XNW) +3p3s 1.60 2011 7.59 Kd=26nM // 3p3r.pdf (3M2) +3t5u 1.75 2012 7.59 Ki=0.026uM // 3t5u.pdf (A09) +4cu7 2.20 2014 7.59 Kd=26nM // 4cu7.pdf (GIF) +5nkd 1.41 2017 7.59 Kd=26nM // 5njz.pdf (91K) +5nkh 1.29 2017 7.59 Kd=26nM // 5njz.pdf (8ZQ) +6guh 1.50 2018 7.59 Kd=26nM // 6gu2.pdf (FB8) +6hax 2.35 2019 7.59 Ki=26nM // 6hax.pdf (FWZ) +1lpz 2.40 2003 7.60 Ki=25nM // 1lpz.pdf (CMB) +2c3i 1.90 2005 7.60 Kd=25nM // 2c3i.pdf (IYZ) +2o8h 1.80 2007 7.60 Ki=25nM // 2o8h.pdf (227) +2zmm 2.10 2008 7.60 Ki=25nM // 2zmm.pdf (35B) +3ehx 1.90 2009 7.60 Ki=25nM // 3ehx.pdf (BDL) +3fh7 2.05 2010 7.60 Kd=25nM // 3fh5.pdf (25P) +3gc4 1.80 2009 7.60 Ki=25nM // 3eos.pdf (AAQ) +3iph 2.10 2009 7.60 Ki=25.1nM // 3iph.pdf (G11) +3kr4 2.00 2010 7.60 Ki=25nM // 3kr4.pdf (BES) +3liw 2.22 2010 7.60 Ki=0.025uM // 3liw.pdf (RUP) +3p58 1.49 2011 7.60 Ki=25.4nM // 3p58.pdf (P58) +4m8h 2.20 2014 7.60 Kd=25nM // 4m8e.pdf (R4M) +4uyf 1.60 2014 7.60 Kd=25nM // 4uyf.pdf (73B) +5hct 1.36 2016 7.60 Ki=0.0254uM // 5hct.pdf (61P) +5ia5 1.78 2016 7.60 Kd=25nM // 5i9v.pdf (GV0) +5t9u 2.30 2017 7.60 Kd=25nM // 5t9u.pdf (7HG) +6css 1.70 2018 7.60 Kd=25nM // 6csp.pdf (FBJ) +6guc 2.00 2018 7.60 Kd=25nM // 6gu2.pdf (SU9) +1ftm 1.70 2000 7.61 Kd=24.8nM // 1ftm.pdf (AMQ) +3ibn 2.20 2009 7.61 Ki=24.5nM // 3ibi.pdf (O60) +4g95 1.35 2014 7.61 Ki=24.4nM // 4g95.pdf (OAG) +5m77 1.46 2017 7.61 Kd=24.7nM // 5m77.pdf (2-mer) +5vij 2.11 2017 7.61 Ki=24.3nM // 5dex.pdf (5DX) +1fzq 1.70 2000 7.62 Kd=24nM // 1fzq.pdf (GDP) +1k6t 2.25 2002 7.62 Kd=24nM // 1k6t.pdf (XN1) +1yqy 2.30 2005 7.62 Ki=24nM // 1yqy.pdf (915) +2aoe 1.54 2006 7.62 Ki=0.024uM // 2aoe.pdf (0Q4) +2p3c 2.10 2007 7.62 Ki=24nM // 2p3a.pdf (3TL) +2psu 1.93 2007 7.62 Ki=24nM // 2psu.pdf (MUU) +2pvl 1.90 2008 7.62 Ki=24nM // 2pvh.pdf (P55) +3be9 2.00 2008 7.62 Ki=24nM // 3be9.pdf (P04) +3o4k 2.11 2010 7.62 Kd=24nM // 3o4k.pdf (LTC) +4dbm 2.30 2012 7.62 Kd=24nM // 4dbm.pdf (0J0) +4uin 2.50 2015 7.62 Kd=24nM // 4uik.pdf (QI9) +5hu9 1.53 2016 7.62 Kd=24.2nM // 5hu9.pdf (66K) +5ta4 1.50 2017 7.62 Kd=24nM // 5t9u.pdf (838) +6g5l 1.21 2019 7.62 Kd=24nM // 6g5l.pdf (EM5) +1c1r 1.37 2000 7.63 Ki=0.0235uM // 1c1r.pdf (BAI) +4avi 2.40 2012 7.63 Kd=23.6nM // 4auy.pdf (XNS) +4x5z 1.86 2015 7.63 Kd=23.6nM // 4x5y.pdf (3XY) +1c1v 1.98 2000 7.64 Ki=0.023uM // 1c1v.pdf (BAB) +1uvt 2.50 1997 7.64 Ki=0.023uM // 1uvt.pdf (I48) +2hl4 1.55 2007 7.64 Ki=23nM // 2hl4.pdf (BO1) +3d78 1.60 2009 7.64 Kd=23nM // 3cyz.pdf (NBB) +3fat 1.90 2008 7.64 Kd=22.8nM // 3fat.pdf (AMQ) +3h89 2.50 2009 7.64 Ki=0.023uM // 3h89.pdf (NSX) +3hl7 1.88 2009 7.64 Ki=23nM // 3hl7.pdf (I47) +3l0v 1.75 2010 7.64 Ki=23nM // 3l0t.pdf (724) +3sjf 1.65 2011 7.64 Ki=23nM // 3sje.pdf (JRG) +4r73 1.60 2015 7.64 Kd=23nM // 4r73.pdf (G6P) +4rpo 1.95 2014 7.64 Kd=22.8nM // 4rpn.pdf (T6C) +4ruz 1.63 2015 7.64 Ki=23.1nM // 4rux.pdf (3W8) +5el9 1.10 2016 7.64 Ki=23.0nM // 5dnl.pdf (5DL) +5exn 1.49 2016 7.64 Ki=23nM // 5exl.pdf (5SU) +5u6j 2.30 2017 7.64 Ki=23nM // 5u6j.pdf (82J) +966c 1.90 1999 7.64 Ki=23nM // 966c.pdf (RS2) +5dex 2.40 2016 7.65 Ki=22.6nM // 5dex.pdf (5E0) +6pl1 2.03 2019 7.65 Kd=22.2nM // 6pl1.pdf (OOJ) +1f0r 2.10 2000 7.66 Ki=22nM // 1f0r.pdf (815) +1nny 2.40 2003 7.66 Ki=22nM // 1nny.pdf (515) +1ppk 1.80 1994 7.66 Ki=22nM // 1ppk.pdf (IVV) +2cn0 1.30 2006 7.66 Ki=22nM // 2cn0.pdf (F25) +2yme 2.40 2012 7.66 Kd=22nM // 2ymd.pdf (CWB) +4b74 2.18 2012 7.66 Kd=0.022uM // 4b6e.pdf (1LH) +4e5w 1.86 2012 7.66 Ki=22nM // 4e4l.pdf (0NT) +4gq4 1.27 2012 7.66 Kd=22nM // 4gq3.pdf (0RT) +4oeu 2.20 2014 7.66 Kd=22nM // 4oes.pdf (HIS) +4qev 1.80 2014 7.66 Kd=22nM // 4qev.pdf (31O) +5dfp 2.20 2016 7.66 Ki=22nM // 5dey.pdf (59U) +5edc 1.29 2016 7.66 Ki=0.022uM // 5edb.pdf (5M7) +5kz0 2.30 2016 7.66 Ki=22nM // 5kz0.pdf (6YL) +5tcy 1.90 2017 7.66 Kd=22nM // 5a5d.pdf (5LC) +6e1y 1.22 2019 7.66 Kd=22nM // 6dy7.pdf (HLM) +6nw3 2.35 2019 7.66 Kd=22.1nM // 6nv7.pdf (L4J) +6o5x 1.70 2019 7.66 Ki=22nM // 6o48.pdf (0Q4) +2bpv 1.90 1999 7.67 Ki=21.2nM // 2bpv.pdf (1IN) +1o2q 1.50 2003 7.68 Ki=0.021uM // 1o2q.pdf (991) +1t4v 2.00 2005 7.68 Ki=0.021uM // 1t4v.pdf (14A) +1w0z 1.90 2008 7.68 Ki=21nM // 1w0z.pdf (SI1) +2arm 1.23 2005 7.68 Kd=21nM // 2arm.pdf (OIN) +3f8c 2.20 2008 7.68 Kd=21nM // 3f8c.pdf (HT1) +3miy 1.67 2010 7.68 Kd=21nM // 3miy.pdf (B49) +4cpz 2.20 2014 7.68 Ki=20.85nM // 4cpm.pdf (ZMR) +4d7b 1.15 2016 7.68 Kd=21nM // 4d7b.pdf (TCW) +4del 1.58 2013 7.68 Kd=21.1nM // 4del.pdf (PGH) +4ygf 2.00 2015 7.68 Ki=21nM // 4ygf.pdf (AZM) +5nkg 1.10 2017 7.68 Kd=21nM // 5njz.pdf (8ZK) +5wyz 2.30 2017 7.68 Kd=21nM // 5wyx.pdf (7VF) +5yjm 1.90 2017 7.68 Kd=21nM // 5yjm.pdf (8W3) +6b4u 1.95 2017 7.68 Ki=21nM // 5vkc.pdf (CN7) +6hke 2.11 2018 7.68 Kd=21nM // 6hke.pdf (MLT) +5xsr 2.30 2018 7.69 Kd=20.3nM // 5xsr.pdf (8EC) +1bai 2.40 1999 7.70 Ki=20nM // 1bai.pdf (0Q4) +1fzm 1.80 2001 7.70 Kd=20nM // 1fzm.pdf (8-mer) +1gno 2.30 1996 7.70 Ki=20nM // 1gno.pdf (U0E) +1izh 1.90 2002 7.70 Ki=0.02uM // 1izh.pdf (Q50) +1mes 1.90 1998 7.70 Ki=20nM // 1mes.pdf (DMP) +1oau 1.80 2004 7.70 Kd=20nM // 1oau.pdf (SER-DNF) +1oz0 2.50 2003 7.70 Kd=20nM // 1oz0.pdf (MS1) +1s39 1.95 2004 7.70 Ki=20nM // 1s39.pdf (AQO) +1uou 2.11 2004 7.70 Ki=20nM // 1uou.pdf (CMU) +2d1o 2.02 2006 7.70 Ki=0.02uM // 2d1o.pdf (FA4) +2hmu 2.25 2006 7.70 Kd=20nM // 2hmu.pdf (ATP) +2hmv 2.20 2006 7.70 Kd=20nM // 2hmu.pdf (ADP) +2ves 1.90 2008 7.70 Ki=20nM // 2ves.pdf (GVR) +2zjw 2.40 2009 7.70 Ki=0.02uM // 2zjw.pdf (REF) +3b7r 1.81 2008 7.70 Ki=20nM // 2r59.pdf (BIR) +3ewc 2.11 2009 7.70 Ki=20nM // 3ewc.pdf (MCF) +3f3e 1.80 2008 7.70 Kd=20nM // 3f3d.pdf (LEU) +3g0e 1.60 2009 7.70 Kd=20nM // 3g0e.pdf (B49) +3i51 1.80 2010 7.70 Ki=0.02uM // 3hgi.pdf (45C) +3p7i 1.71 2011 7.70 Kd=19.9nM // 3p7i.pdf (P7I) +3th9 1.34 2011 7.70 Ki=20nM // 3th9.pdf (9Y9) +4acc 2.21 2012 7.70 Ki=20nM // 4acc.pdf (7YG) +4cpt 1.70 2014 7.70 Ki=20nM // 4coe.pdf (1T8) +4e7r 2.25 2012 7.70 Ki=0.02uM // 4e7r.pdf (0NW) +4fsl 2.50 2012 7.70 Ki=20nM // 4fsl.pdf (0VB) +4o09 1.96 2014 7.70 Ki=20nM // 4o04.pdf (2R6) +4tmk 1.98 1998 7.70 Kd=20nM // 4tmk.pdf (T5A) +5l9g 1.75 2016 7.70 Kd=19.8nM // 5l9g.pdf (MO0) +5sz5 1.27 2016 7.70 Ki=20nM // 5sz0.pdf (72E) +6cn5 2.30 2018 7.70 Ki=0.02uM // 6cn5.pdf (F7M) +6g6t 1.12 2019 7.70 Kd=20nM // 6g5l.pdf (ENN) +6nwk 1.65 2019 7.70 Ki=20nM // 6nwk.pdf (DEX) +3lk8 1.80 2010 7.71 Kd=19.7nM // 3lk8.pdf (Z79) +4mmp 1.57 2014 7.71 Kd=19.7nM // 4mmp.pdf (SLB) +1ajv 2.00 1997 7.72 Ki=19.1nM // 1ajv.pdf (NMB) +1cnw 2.00 1995 7.72 Kd=19nM // 1cnw.pdf (EG1) +1j4r 1.80 2001 7.72 Ki=0.019uM // 1j4r.pdf (001) +1oif 2.12 2003 7.72 Kd=19nM // 1oif.pdf (IFM) +3el5 1.60 2009 7.72 Kd=18.9nM // 3ekp.pdf (1UN) +3vjc 1.89 2012 7.72 Kd=18.9nM // 3vjc.pdf (ZGA) +4a4w 2.00 2012 7.72 Kd=19nM // 4a4v.pdf (YFB) +4egk 1.69 2012 7.72 Kd=19nM // 4egh.pdf (RDC) +5ia2 1.62 2016 7.72 Kd=19nM // 5i9v.pdf (L66) +5nkc 1.45 2017 7.72 Kd=19nM // 5njz.pdf (90T) +5nki 1.68 2017 7.72 Kd=19nM // 5njz.pdf (8ZW) +5zg1 1.32 2019 7.72 Ki=0.019uM // 5zg0.pdf (9C0) +6mj4 2.00 2019 7.72 Kd=19.1nM // 6miv.pdf (JTG) +6ugz 1.31 2019 7.72 Ki=19.1nM // 6ugn.pdf (Q71) +3ljg 1.31 2010 7.73 Ki=18.6nM // 3lik.pdf (EEF) +5fdi 1.85 2016 7.73 Ki=18.5nM // 5fdc.pdf (5WM) +5hbs .89 2016 7.73 Kd=18.5nM // 5h8t.pdf (RTL) +5nyh 1.65 2018 7.73 Kd=18.7nM // 5lny.pdf (9EK) +1f0s 2.10 2000 7.74 Ki=18nM // 1f0s.pdf (PR2) +1j36 2.40 2003 7.74 Ki=18nM // 1j36.pdf (LPR) +1lee 1.90 2002 7.74 Ki=18nM // 1lee.pdf (R36) +1nfu 2.05 2003 7.74 Ki=18nM // 1nfu.pdf (RRP) +1qbo 1.80 2000 7.74 Ki=18nM // 1qbo.pdf (711) +1rd4 2.40 2004 7.74 Kd=18.3nM // 1rd4.pdf (L08) +1sbg 2.30 1994 7.74 Ki=18nM // 1sbg.pdf (IM1) +1txr 2.00 2004 7.74 Ki=18nM // 1txr.pdf (BES) +1usn 1.80 1998 7.74 Ki=0.018uM // 1usn.pdf (IN9) +2v59 2.40 2009 7.74 Kd=18nM // 2v58.pdf (LZK) +3b7u 1.90 2008 7.74 Ki=18nM // 3b7u.pdf (KEL) +3nb5 1.80 2011 7.74 Ki=18nM // 3nb5.pdf (R21) +3tvc 2.43 2012 7.74 Ki=18nM // 3ts4.pdf (E3P) +4auj 1.53 2013 7.74 Kd=18.3nM // 4auj.pdf (HNW) +4i71 1.28 2013 7.74 Ki=18nM // 4i71.pdf (AGV) +4j22 2.12 2013 7.74 Kd=18nM // 3w51.pdf (AJ7) +4pp5 2.00 2014 7.74 Kd=18nM // 4poh.pdf (2W0) +5j2x 1.22 2017 7.74 Kd=18nM // 5j20.pdf (6DL) +6qas 1.75 2019 7.74 Kd=18.1nM // 6qas.pdf (34W) +4x50 2.00 2015 7.75 Kd=17.7nM // 4x50.pdf (3X8) +2ccc 1.70 2006 7.76 Kd=17.57nM // 2ccc.pdf (LFN) +4hwp 1.81 2013 7.76 Ki=17.2nM // 4hwo.pdf (X16) +4z2b 1.80 2015 7.76 Ki=17.5nM // 4z2b.pdf (4LC) +6g35 1.55 2018 7.76 Kd=17.5nM // 6g33.pdf (EKK) +1xh9 1.64 2005 7.77 Kd=17nM // 1xh9.pdf (R69) +2jh6 2.21 2007 7.77 Ki=17nM // 2jh6.pdf (894) +2qm9 2.31 2007 7.77 Kd=17nM // 2q9s.pdf (TDZ) +3cyw 1.40 2008 7.77 Ki=17nM // 3cyw.pdf (017) +3dsz 2.00 2009 7.77 Kd=17.1nM // 3dsz.pdf (LIZ) +3gm0 2.40 2009 7.77 Kd=17nM // 3gkz.pdf (B41) +3mi2 1.20 2010 7.77 Ki=17nM // 3mi2.pdf (PFU) +3tzm 1.70 2012 7.77 Ki=17nM // 3tzm.pdf (085) +3uw4 1.79 2012 7.77 Ki=0.017uM // 3uw4.pdf (4-mer) +4gzt 2.19 2012 7.77 Ki=17.0nM // 4gzp.pdf (G39) +4lov 1.50 2014 7.77 Kd=17.1nM // 4lov.pdf (KGM) +4rj8 2.50 2014 7.77 Ki=17nM // 4rj3.pdf (3QS) +4w9o 1.27 2014 7.77 Ki=17nM // 4w9o.pdf (3JQ) +5cbm 2.30 2015 7.77 Ki=17nM // 4zqt.pdf (4ZN) +5j6a 2.05 2017 7.77 Kd=17nM // 5j6a.pdf (P46) +5j6n 1.90 2017 7.77 Kd=17nM // 5j20.pdf (6FF) +5j9x 1.80 2017 7.77 Kd=17nM // 5j20.pdf (6GC) +5mg2 1.75 2017 7.77 Kd=17nM // 5mg2.pdf (7M8) +5neb 2.05 2017 7.77 Ki=17nM // 5neb.pdf (8VE) +6euw 1.00 2017 7.77 Kd=0.017uM // 6euv.pdf (BYB) +6ql2 1.30 2019 7.77 Kd=17nM // 6ql1.pdf (EZL) +4kni 1.80 2013 7.78 Kd=16.7nM // 4kni.pdf (E1E) +4knn 1.40 2013 7.78 Kd=16.7nM // 4kni.pdf (E1F) +5n25 1.40 2017 7.78 Ki=16.6nM // 5n25.pdf (8HK) +5ueu 2.26 2017 7.78 Ki=16.7nM // 5ueu.pdf (0S6) +2zwz 2.36 2009 7.79 Kd=16.3nM // 2zwz.pdf (ZWZ) +6g36 1.46 2018 7.79 Kd=16.3nM // 6g33.pdf (EKH) +1u1b 2.00 2005 7.80 Kd=16nM // 1u1b.pdf (PAX) +1v48 2.20 2004 7.80 Ki=16nM // 1v48.pdf (HA1) +1x8t 1.90 2005 7.80 Ki=16nM // 1x8t.pdf (RC1) +2i19 2.28 2006 7.80 Ki=16nM // 2i19.pdf (1BY) +2ra0 2.30 2008 7.80 Ki=15.9nM // 2ra0.pdf (JNJ) +2wl0 1.90 2009 7.80 Ki=16nM // 2wkz.pdf (5AH) +3agl 2.10 2010 7.80 Ki=16nM // 3agl.pdf (A03) +3czv 2.00 2008 7.80 Ki=16nM // 3czv.pdf (AZM) +3qgy 2.10 2011 7.80 Ki=16nM // 3qgw.pdf (L7O) +3ryj 1.39 2011 7.80 Kd=16nM // 3ryj.pdf (RYJ) +4j3l 2.09 2013 7.80 Kd=16nM // 3w51.pdf (AJ5) +4n6z 2.20 2013 7.80 Ki=16nM // 4n6z.pdf (2HW) +4pg9 2.40 2015 7.80 Kd=16nM // 4pg9.pdf (9-mer) +4qem 1.20 2014 7.80 Kd=16nM // 4qem.pdf (HC4) +4qjw 1.55 2015 7.80 Kd=16nM // 4qiy.pdf (WWO) +4w9p 1.50 2014 7.80 Ki=16nM // 4w9o.pdf (3JR) +5hz6 1.14 2016 7.80 Ki=0.016uM // 5hz6.pdf (65Y) +5i3v 1.62 2016 7.80 Kd=16nM // 5i3v.pdf (68M) +5l7g 2.01 2016 7.80 Ki=16nM // 5l7e.pdf (6QE) +5njz 1.77 2017 7.80 Kd=16nM // 5njz.pdf (8ZH) +6ej2 1.46 2018 7.80 Ki=16nM // 6ej2.pdf (B7E) +6i8m 2.10 2019 7.80 Kd=0.016uM // 6i8m.pdf (H7W) +6nfy 2.17 2019 7.80 Kd=16nM // 6nfy.pdf (B49) +6nsv 1.31 2019 7.80 Kd=15.8nM // 6efk.pdf (6-mer) +4gr3 1.49 2013 7.81 Ki=15.5nM // 4gql.pdf (R45) +5eu1 1.60 2016 7.81 Kd=15.4nM // 5eu1.pdf (5SW) +1b6h 1.80 1998 7.82 Kd=0.015uM // 1b6h.pdf (3-mer) +1nf8 1.60 2003 7.82 Kd=0.015uM // 1nf8.pdf (ISC) +1njs 1.98 2003 7.82 Ki=15nM // 1njs.pdf (KEU) +1nvs 1.80 2003 7.82 Ki=15nM // 1nvs.pdf (UCM) +2cf9 1.79 2006 7.82 Ki=0.015uM // 2cf9.pdf (348) +2j34 2.01 2006 7.82 Ki=15nM // 2j34.pdf (GS6) +2jg0 1.50 2007 7.82 Kd=15nM // 2jf4.pdf (TTZ) +2o4n 2.00 2006 7.82 Kd=15nM // 2o4k.pdf (TPV) +2ptz 1.65 2007 7.82 Ki=15nM // 2pty.pdf (PAH) +2xbx 1.85 2010 7.82 Ki=15nM // 2xbv.pdf (RR8) +2xjg 2.25 2010 7.82 Kd=15nM // 2xab.pdf (XJG) +3gcp 2.25 2009 7.82 Kd=15nM // 3gcp.pdf (SB2) +3n2p 1.65 2011 7.82 Ki=15nM // 3mzc.pdf (AYX) +3prs 1.38 2011 7.82 Ki=15nM // 3ms3.pdf (RIT) +3vx3 2.10 2013 7.82 Kd=15nM // 3vx3.pdf (ADP) +4k0y 1.95 2013 7.82 Ki=15nM // 4k0y.pdf (1OA) +4pp3 2.00 2014 7.82 Kd=15nM // 4poh.pdf (2VZ) +4qpd 2.10 2015 7.82 Kd=15nM // 4qpd.pdf (THG) +4ybk 2.50 2016 7.82 Kd=15nM // 4ybj.pdf (4B7) +5i29 1.21 2016 7.82 Kd=15nM // 5i1q.pdf (67B) +6cks 1.72 2018 7.82 Kd=0.015uM // 6ckr.pdf (F5Y) +6g2m 1.37 2018 7.82 Ki=15.1nM // 6g2m.pdf (O84) +4gr8 1.30 2013 7.83 Ki=14.7nM // 4gql.pdf (R4C) +3cd7 2.05 2008 7.84 Kd=14.3nM // 3cct.pdf (882) +3ibl 1.55 2009 7.84 Ki=14.6nM // 3ibi.pdf (O59) +3n2u 1.81 2010 7.84 Ki=14.3nM // 3n2u.pdf (D3X) +4gzp 2.30 2012 7.84 Ki=14.3nM // 4gzp.pdf (G39) +6b96 1.88 2017 7.84 Ki=14.3nM // 6b96.pdf (CZV) +1a94 2.00 1999 7.85 Ki=14nM // 1a94.pdf (0Q4) +1b8y 2.00 1999 7.85 Ki=14nM // 1b8y.pdf (IN7) +1cny 2.30 1995 7.85 Kd=14nM // 1cny.pdf (EG3) +1laf 2.06 1995 7.85 Kd=14nM // 1laf.pdf (ARG) +1lbf 2.05 2002 7.85 Kd=0.014uM // 1lbf.pdf (137) +1lst 1.80 1994 7.85 Kd=14nM // 1lst.pdf (LYS) +2fle 1.90 2007 7.85 Ki=14nM // 2fle.pdf (AI) +2gv7 2.20 2006 7.85 Ki=14nM // 2gv7.pdf (672) +3c84 1.94 2008 7.85 Kd=14nM // 3c79.pdf (TH4) +3dd8 1.90 2008 7.85 Ki=14nM // 3dd8.pdf (2C7) +3sut 1.90 2012 7.85 Ki=14nM // 3sur.pdf (OAN) +3uw5 1.71 2012 7.85 Ki=0.014uM // 3uw4.pdf (4-mer) +4ieh 2.10 2013 7.85 Kd=14nM // 4ieh.pdf (1E9) +4mc1 1.39 2014 7.85 Ki=14nM // 4mc1.pdf (526) +4pcs 1.77 2014 7.85 Ki=14nM // 4pcs.pdf (2M7) +4r76 2.50 2014 7.85 Ki=14nM // 4r5t.pdf (R5X) +4rak 2.04 2014 7.85 Ki=14nM // 4rak.pdf (652) +4x5r 1.65 2015 7.85 Kd=14nM // 4x50.pdf (3XO) +5e89 1.50 2016 7.85 Kd=0.014uM // 5e88.pdf (TD2) +5elw 1.40 2016 7.85 Ki=14nM // 5dnl.pdf (5LD) +5f1h 1.82 2016 7.85 Kd=14.1nM // 5eu1.pdf (5U6) +5hi7 2.15 2016 7.85 Ki=14nM // 5hi7.pdf (62X) +5uln 1.35 2017 7.85 Ki=14.2nM // 5uln.pdf (8JS) +5wuk 2.03 2017 7.85 Kd=14nM // 5wuk.pdf (73K) +6mja 2.35 2019 7.85 Kd=14.1nM // 6miv.pdf (JTJ) +4zl4 2.37 2015 7.86 Kd=13.8nM // 4zl4.pdf (4PK) +3ccw 2.10 2008 7.87 Kd=13.5nM // 3cct.pdf (4HI) +1fzo 1.80 2001 7.89 Kd=13nM // 1fzo.pdf (9-mer) +1h2t 2.15 2002 7.89 Kd=13nM // 1h2t.pdf (GDP-7MG) +2ylc 1.30 2011 7.89 Kd=13nM // 2ylc.pdf (U) +2zn7 2.10 2008 7.89 Ki=13nM // 2zmm.pdf (410) +3c56 2.30 2008 7.89 Ki=0.013uM // 3c52.pdf (PH4) +3hig 2.09 2009 7.89 Ki=13nM // 3hig.pdf (BRN) +3rz5 1.65 2011 7.89 Kd=13nM // 3ryj.pdf (RZ5) +4b5d 2.20 2012 7.89 Ki=12.8nM // 4b5d.pdf (SW4) +4g8m 2.05 2012 7.89 Kd=12.8nM // 4g8m.pdf (G8M) +4igt 1.24 2013 7.89 Kd=12.8nM // 4igr.pdf (3ZA) +4m8e 2.40 2014 7.89 Kd=13nM // 4m8e.pdf (29V) +4ruy 1.14 2015 7.89 Ki=12.8nM // 4rux.pdf (3W6) +4ytc 2.16 2015 7.89 Ki=0.013uM // 4ytc.pdf (4HW) +5j6l 1.75 2017 7.89 Kd=13nM // 5j20.pdf (6GC) +5lyr 1.14 2017 7.89 Kd=0.013uM // 5lyr.pdf (2-mer) +6fnf 1.56 2018 7.89 Kd=13nM // 6fnf.pdf (DXH) +3cd5 2.39 2008 7.90 Kd=12.7nM // 3cct.pdf (7HI) +1ajx 2.00 1997 7.91 Ki=12.2nM // 1ajx.pdf (AH1) +5e28 1.30 2016 7.91 Ki=12.3nM // 5e28.pdf (BC5) +1b6j 1.85 2000 7.92 Ki=12nM // 1b6j.pdf (5-mer) +2jjb 1.90 2009 7.92 Ki=12nM // 2jjb.pdf (3CU+GLC) +2ovv 2.00 2007 7.92 Ki=12nM // 2o8h.pdf (PFH) +3d7z 2.10 2008 7.92 Ki=12nM // 3d7z.pdf (GK5) +3eft 1.85 2009 7.92 Ki=12nM // 3eft.pdf (3BS) +4a6c 1.50 2012 7.92 Ki=12nM // 4a6b.pdf (QG9) +4bcn 2.10 2013 7.92 Ki=12nM // 4bcf.pdf (T9N) +4cws 2.30 2014 7.92 Ki=0.012uM // 4cwf.pdf (G3R) +4hbm 1.90 2012 7.92 Kd=12.0nM // 2lzg.pdf (0Y7) +4hge 2.30 2012 7.92 Ki=11.9nM // 4hge.pdf (15V) +4phu 2.33 2014 7.92 Kd=12.04nM // 4phu.pdf (2YB) +4rux 1.14 2015 7.92 Ki=12nM // 4rux.pdf (3W3) +5e1s 2.26 2015 7.92 Kd=12nM // 5e1s.pdf (5JA) +5f63 1.45 2017 7.92 Kd=12nM // 5f5z.pdf (5W2) +5i1q 1.50 2016 7.92 Kd=12nM // 5i1q.pdf (67C) +5jy3 2.40 2016 7.92 Ki=12nM // 5jy3.pdf (6OX) +6nv7 2.13 2019 7.92 Kd=12.1nM // 6nv7.pdf (L3J) +3daz 1.60 2009 7.93 Ki=11.8nM // 3d8w.pdf (MZM) +2ewa 2.10 2006 7.94 Kd=11.5nM // 2ewa.pdf (SB2) +6en5 1.75 2017 7.94 Ki=11.45nM // 6en5.pdf (BJ2) +6hai 2.20 2018 7.94 Kd=11.6nM // 6h96.pdf (FWW) +3t85 2.40 2011 7.95 Ki=11.3nM // 3t82.pdf (SG7) +4b7j 2.42 2012 7.95 Ki=11.1nM // 4b7j.pdf (G39) +4knj 2.00 2013 7.95 Kd=11.1nM // 4kni.pdf (E1F) +5n1r 1.30 2017 7.95 Ki=11.1nM // 5n1r.pdf (8GH) +5nap 2.17 2018 7.95 Kd=11.12nM // 5nap.pdf (DZ7) +6s4t 2.00 2019 7.95 Ki=11.2nM // 6s4n.pdf (KVB) +1epo 2.00 1994 7.96 Ki=11nM // 1epo.pdf (2Z3) +1g2k 1.95 2001 7.96 Ki=11nM // 1g2k.pdf (NM1) +1hvh 1.80 1998 7.96 Ki=11nM // 1hvh.pdf (Q82) +1o3f 1.55 2003 7.96 Ki=0.011uM // 1o3f.pdf (696) +1qxl 2.25 2004 7.96 Ki=11nM // 1qxl.pdf (FR8) +2e1w 2.50 2006 7.96 Ki=11nM // 2e1w.pdf (FR6) +2p3a 1.75 2007 7.96 Ki=11nM // 2p3a.pdf (3TL) +2qe4 2.40 2007 7.96 Ki=11.0nM // 2jj3.pdf (JJ3) +2x8z 1.98 2010 7.96 Ki=11nM // 2x8y.pdf (X8Z) +3a5y 1.90 2010 7.96 Kd=11nM // 3a5y.pdf (KAA) +3bgq 2.00 2007 7.96 Ki=11nM // 3bgp.pdf (VX2) +3ekw 1.60 2009 7.96 Kd=10.9nM // 3ekp.pdf (DR7) +3iww 2.30 2009 7.96 Ki=11nM // 3iww.pdf (YZE) +3mhc 1.70 2010 7.96 Ki=11nM // 3mhc.pdf (ARZ) +3r4p 1.70 2011 7.96 Ki=11nM // 3r4m.pdf (FU7) +3uuo 2.11 2012 7.96 Ki=11nM // 3uuo.pdf (0CV) +4ap7 1.80 2012 7.96 Ki=0.011uM // 3zxz.pdf (F47) +4k3n 2.00 2013 7.96 Ki=11nM // 4k3n.pdf (1OT) +4ngp 1.63 2014 7.96 Ki=10.97nM // 4ngp.pdf (J31) +4r59 1.65 2014 7.96 Ki=11nM // 4r59.pdf (3J3) +4y79 2.10 2015 7.96 Ki=11nM // 4y76.pdf (4O6) +5n84 2.30 2017 7.96 Kd=11nM // 5n7v.pdf (8Q5) +5ta2 1.48 2017 7.96 Kd=11nM // 5t9u.pdf (78X) +6iiu 2.50 2018 7.96 Ki=11nM // 6iiu.pdf (A8X) +3oyq 1.47 2011 7.99 Ki=10.3nM // 3oy0.pdf (OYQ) +4z07 2.50 2016 7.99 Kd=10.3nM // 4z07.pdf (PCG) +5n1s 1.30 2017 7.99 Ki=10.2nM // 5n1s.pdf (8GE) +5nxp 1.25 2018 7.99 Ki=10.2nM // 5nxg.pdf (9DH) +1a4k 2.40 1998 8.00 Kd=0.01uM // 1a4k.pdf (FRA) +1b57 2.00 2000 8.00 Ki=0.01uM // 1b57.pdf (PGH) +1dqn 1.75 2000 8.00 Ki=10nM // 1dqn.pdf (IMU) +1fkg 2.00 1994 8.00 Ki=10nM // 1fkg.pdf (SB3) +1gaf 1.95 1996 8.00 Kd=10nM // 1gaf.pdf (NPE) +1gai 1.70 1996 8.00 Ki=10nM // 1gai.pdf (GAC) +1qin 2.00 1999 8.00 Ki=10nM // 1qin.pdf (GIP) +1r0p 1.80 2003 8.00 Kd=10nM // 1r0p.pdf (KSA) +1rmz 1.34 2004 8.00 Kd=10nM // 1rmz.pdf (NGH) +1tkb 2.30 1994 8.00 Ki=10nM // 1tkb.pdf (N1T) +1vyg 2.40 2004 8.00 Kd=10nM // 1vyg.pdf (ACD) +1xws 1.80 2004 8.00 Kd=10nM // 1xws.pdf (BI1) +1ypg 1.80 2006 8.00 Ki=10nM // 1ypg.pdf (UIR) +2e94 2.18 2007 8.00 Ki=0.01uM // 2e8t.pdf (364) +2hah 1.70 2007 8.00 Ki=10nM // 2hah.pdf (3TL) +2vnt 2.20 2008 8.00 Ki=9.9nM // 2vnt.pdf (QGG) +2vwn 1.61 2009 8.00 Ki=10nM // 2vvc.pdf (H25) +2xbw 1.72 2010 8.00 Ki=10nM // 2xbv.pdf (455) +3b92 2.00 2007 8.00 Ki=10nM // 3b92.pdf (440) +3cyx 1.20 2008 8.00 Ki=10nM // 3cyw.pdf (ROC) +3e92 2.00 2008 8.00 Ki=10nM // 3e92.pdf (G6A) +3fur 2.30 2009 8.00 Ki=10nM // 3fur.pdf (Z12) +3gkz 1.90 2009 8.00 Kd=10nM // 3gkz.pdf (B40) +3gvu 2.05 2009 8.00 Kd=10nM // 3gvu.pdf (STI) +3hs4 1.10 2009 8.00 Ki=10nM // 3hs4.pdf (AZM) +3k97 1.95 2010 8.00 Ki=10nM // 3k97.pdf (4CD) +3oy0 1.60 2011 8.00 Ki=10.1nM // 3oy0.pdf (OY0) +3sio 2.32 2011 8.00 Ki=10nM // 3sio.pdf (MLK) +3t0x 1.96 2012 8.00 Kd=10nM // 3t0v.pdf (DIW) +3zcl 1.40 2013 8.00 Ki=10.1nM // 3zbx.pdf (5TF) +4a6l 2.05 2012 8.00 Ki=10nM // 4a6l.pdf (P43) +4ehz 2.17 2012 8.00 Ki=10nM // 4ehz.pdf (JAK) +4ht0 1.60 2013 8.00 Kd=10nM // 4ht0.pdf (V50) +4knm 1.90 2013 8.00 Kd=10.0nM // 4kni.pdf (E1E) +4mo8 1.85 2013 8.00 Ki=10.1nM // 4mo8.pdf (2VQ) +4o2c 1.80 2014 8.00 Kd=10nM // 4o2c.pdf (10-mer) +4o9v 1.90 2014 8.00 Ki=10nM // 4o97.pdf (NT4) +4poh 2.30 2014 8.00 Kd=10nM // 4poh.pdf (2VR) +4ujb 1.95 2016 8.00 Ki=10nM // 4uj1.pdf (8BQ) +4zx0 1.60 2015 8.00 Ki=10nM // 4zwx.pdf (5L2) +5eqy 2.50 2016 8.00 Kd=10nM // 5eqe.pdf (5RA) +5zw6 2.05 2018 8.00 Kd=10nM // 5zw6.pdf (6-mer) +6eq8 2.19 2018 8.00 Kd=0.010uM // 6epy.pdf (BQZ) +1v7a 2.50 2004 8.01 Ki=9.8nM // 1v7a.pdf (FRC) +2cc7 1.80 2006 8.01 Kd=9.88nM // 2cc7.pdf (LUM) +3vje 2.12 2012 8.01 Kd=9.7nM // 3vjc.pdf (ZGA) +6gzd 2.28 2018 8.01 Kd=9.8nM // 6gzd.pdf (LCI) +1b7h 2.00 1998 8.02 Kd=0.0095uM // 1b7h.pdf (3-mer) +2cet 1.97 2006 8.02 Kd=9.6nM // 2cet.pdf (PGI) +4uye 1.65 2014 8.02 Kd=9.54nM // 4uyd.pdf (9F9) +4yes 1.50 2015 8.02 Ki=9.6nM // 4yes.pdf (45S) +4elf 2.30 2013 8.03 Ki=9.4nM // 4elb.pdf (35I) +4x5y 1.59 2015 8.03 Kd=9.3nM // 4x5y.pdf (3XW) +5e2k 1.40 2016 8.03 Ki=9.3nM // 5e28.pdf (BX4) +4m2u 2.00 2013 8.04 Ki=9.1nM // 4m2r.pdf (ETS) +5tmn 1.60 1989 8.04 Ki=9.1nM // 5tmn.pdf (0PJ) +6k04 1.25 2019 8.04 Ki=9.1nM // 6k04.pdf (CQF) +1hih 2.20 1995 8.05 Ki=9nM // 1hih.pdf (C20) +1vyf 1.85 2004 8.05 Kd=9nM // 1vyf.pdf (OLA) +2b9a 1.54 2005 8.05 Kd=9nM // 2b9a.pdf (FBC) +2bqv 2.10 2005 8.05 Ki=9nM // 2bqv.pdf (A1A) +2jkh 1.25 2009 8.05 Ki=9nM // 2jkh.pdf (BI7) +2xc4 1.67 2010 8.05 Ki=9nM // 2xbv.pdf (IVK) +2xxt 1.90 2011 8.05 Kd=9.0nM // 2xxt.pdf (KAI) +2y80 1.90 2011 8.05 Ki=9nM // 2y7z.pdf (439) +3ag9 2.00 2010 8.05 Ki=9nM // 3ag9.pdf (A02) +3ml2 1.80 2011 8.05 Ki=9nM // 3ml2.pdf (SU0) +3u8l 2.32 2011 8.05 Ki=8.9nM // 3u8j.pdf (09Q) +4b8y 1.90 2012 8.05 Kd=9nM // 4b8y.pdf (6-mer) +4hdb 1.49 2013 8.05 Ki=8.9nM // 4hdb.pdf (G52) +4q19 2.09 2014 8.05 Ki=8.9nM // 4q18.pdf (2XL) +4rfd 1.63 2015 8.05 Ki=8.9nM // 4rfc.pdf (3O5) +5cxa 1.30 2016 8.05 Kd=9nM // 5cxa.pdf (55L) +5i9z 1.70 2016 8.05 Kd=9nM // 5i9v.pdf (627) +5ld8 2.13 2016 8.05 Kd=9nM // 5ld8.pdf (6U5) +5upe 1.93 2017 8.05 Ki=9nM // 5upe.pdf (8HY) +5xvg 2.10 2018 8.05 Ki=0.009uM // 5xva.pdf (8FX) +6d56 1.68 2018 8.05 Kd=0.009uM // 6d55.pdf (FVM) +6gxe 1.30 2019 8.05 Ki=9nM // 6gxe.pdf (FFH) +3dbu 1.70 2009 8.06 Ki=8.8nM // 3d8w.pdf (D8W) +6evr 1.50 2018 8.06 Ki=8.8nM // 6evr.pdf (BZW) +3vbd 1.05 2012 8.07 Ki=8.6nM // 3v7x.pdf (0FZ) +5jfu 1.70 2016 8.07 Ki=8.5nM // 5jfp.pdf (6KQ) +1siv 2.50 1994 8.08 Ki=8.4nM // 1siv.pdf (PSI) +3ifl 1.50 2009 8.08 Kd=8.4nM // 3ifl.pdf (7-mer) +2rkg 1.80 2008 8.09 Ki=8.2nM // 2rkf.pdf (AB1) +2yfx 1.70 2011 8.09 Ki=8.2nM // 2yfx.pdf (VGH) +3hub 2.25 2010 8.09 Kd=8.2nM // 3hub.pdf (469) +3tu7 2.49 2011 8.09 Ki=8.17nM // 3tu7.pdf (0BM) +4elh 2.10 2013 8.09 Ki=8.2nM // 4elb.pdf (53I/53J) +4loy 1.77 2014 8.09 Ki=8.1nM // 4loy.pdf (6XS) +5n6s 2.10 2017 8.09 Ki=8.2nM // 5n6s.pdf (8P5) +6b59 1.64 2018 8.09 Ki=8.2nM // 6b59.pdf (CQS) +1erb 1.90 1994 8.10 Kd=8nM // 1erb.pdf (ETR) +1fzj 1.90 2001 8.10 Kd=8nM // 1fzj.pdf (8-mer) +1ghy 1.85 2002 8.10 Ki=0.008uM // 1ghy.pdf (121) +1stc 2.30 1998 8.10 Ki=8nM // 1stc.pdf (STU) +1ype 1.81 2006 8.10 Ki=8nM // 1ype.pdf (UIP) +2cf8 1.30 2006 8.10 Ki=0.008uM // 2cf8.pdf (ESH) +2e9u 2.00 2008 8.10 Ki=7.94nM // 2e9u.pdf (A25) +2pvj 1.70 2008 8.10 Ki=8nM // 2pvh.pdf (P44) +2vvu 2.30 2009 8.10 Ki=8nM // 2vvc.pdf (H22) +3f15 1.70 2008 8.10 Kd=7.88nM // 3f15.pdf (HS1) +3kr8 2.10 2009 8.10 Kd=8nM // 3kr8.pdf (XAV) +3nx7 1.80 2010 8.10 Kd=7.88nM // 3lk8.pdf (NHK) +4poj 2.00 2014 8.10 Kd=8nM // 4poh.pdf (2VP) +4r74 1.93 2015 8.10 Kd=8nM // 4r73.pdf (F6P) +5i3x 1.85 2016 8.10 Kd=8nM // 5i3v.pdf (68J) +5m7u 2.30 2017 8.10 Ki=8nM // 5m7s.pdf (XHA) +6ftf 1.09 2019 8.10 Kd=8nM // 6ftf.pdf (7CI) +6gwr 2.07 2018 8.10 Kd=7.9nM // 6gwr.pdf (FEW) +6ma5 2.00 2018 8.10 Kd=0.008uM // 6ma1.pdf (J9V) +1ndz 2.00 2003 8.11 Ki=7.7nM // 1ndz.pdf (FR5) +1nvr 1.80 2003 8.11 Ki=7.8nM // 1nvr.pdf (STU) +2pq9 1.60 2008 8.11 Ki=7.8nM // 2pq9.pdf (GG9) +3fv2 1.50 2010 8.11 Ki=7.7nM // 2zns.pdf (NDZ) +4cp7 1.80 2014 8.11 Ki=7.8nM // 4coe.pdf (9MW) +4v01 2.33 2014 8.11 Kd=7.7nM // 4v01.pdf (0LI) +4z1j 1.27 2015 8.11 Ki=7.7nM // 4z0q.pdf (4KC) +6h38 1.70 2018 8.11 Ki=7.8nM // 6h2z.pdf (FKK) +1o5r 2.35 2004 8.12 Ki=7.5nM // 1o5r.pdf (FR9) +2yi0 1.60 2012 8.12 Kd=7.5nM // 2yi0.pdf (YI0) +6dil 1.48 2018 8.12 Ki=7.6nM // 6dif.pdf (TPV) +6dj2 1.36 2018 8.12 Ki=7.6nM // 6dif.pdf (AB1) +2yk1 1.85 2011 8.13 Kd=7.4nM // 2yk1.pdf (NCT) +4pop 2.20 2014 8.13 Kd=7.44nM // 4pop.pdf (2VY) +1g35 1.80 2001 8.14 Ki=7.3nM // 1g35.pdf (AHF) +1yqj 2.00 2005 8.14 Ki=7.3nM // 1yqj.pdf (6NP) +3b4f 1.89 2008 8.14 Ki=7.2nM // 3b4f.pdf (TUO) +3ljz 2.00 2011 8.14 Ki=7.3nM // 3ljt.pdf (LA3) +3ryx 1.60 2011 8.14 Kd=7.3nM // 3ryj.pdf (RYX) +4buq 2.20 2014 8.14 Kd=7.3nM // 4buq.pdf (KGM) +4isi 1.94 2013 8.14 Ki=7.3nM // 4isi.pdf (1GG) +6dj5 1.75 2018 8.14 Ki=7.2nM // 6dif.pdf (G52) +1fkh 1.95 1994 8.15 Ki=7nM // 1fkh.pdf (SBX) +1w5v 1.80 2004 8.15 Ki=7.1nM // 1w5v.pdf (BE3) +2d1n 2.37 2006 8.15 Ki=7nM // 2d1n.pdf (FA4) +2fxu 1.35 2006 8.15 Kd=7nM // 2fxu.pdf (BID) +2jf4 2.20 2007 8.15 Kd=7nM // 2jf4.pdf (VDM) +2q1q 1.90 2007 8.15 Ki=7nM // 2q1q.pdf (OSP) +3bu1 1.40 2008 8.15 Kd=7.1nM // 3brn.pdf (HSM) +3d8w 1.70 2009 8.15 Ki=7.0nM // 3d8w.pdf (D8W) +3i4b 2.30 2010 8.15 Ki=7nM // 3i4b.pdf (Z48) +3nxq 1.99 2010 8.15 Ki=7nM // 3nxq.pdf (RX4) +4eo8 1.80 2012 8.15 Kd=7nM // 4eo6.pdf (0S3) +4loo 1.95 2013 8.15 Kd=7nM // 4loo.pdf (SB4) +4ly9 2.35 2013 8.15 Kd=7nM // 4ly9.pdf (1YY) +5jxq 1.20 2016 8.15 Ki=7nM // 5jxq.pdf (6OK) +5tkj 2.12 2018 8.15 Kd=7.15nM // 5tkj.pdf (8-mer) +5vo1 2.45 2017 8.15 Ki=0.007uM // 5vo1.pdf (9FS) +6qgh 2.00 2019 8.15 Ki=0.007uM // 6qfi.pdf (1XJ) +4elg 2.10 2013 8.16 Ki=6.9nM // 4elb.pdf (52I/52J) +3rz8 1.70 2011 8.17 Kd=6.7nM // 3ryj.pdf (RZ8) +4q09 1.20 2015 8.17 Kd=6.7nM // 4pyx.pdf (V14) +4z0q 1.45 2015 8.17 Ki=6.8nM // 4z0q.pdf (4K9) +5f62 1.35 2017 8.17 Kd=6.8nM // 5f5z.pdf (5W1) +2f80 1.45 2006 8.18 Ki=6.6nM // 2f80.pdf (017) +3l3n 2.30 2010 8.18 Ki=6.6nM // 3l3n.pdf (LSW) +2r59 1.89 2008 8.19 Ki=6.5nM // 2r59.pdf (PH0) +3hit 2.29 2009 8.19 Ki=6.4nM // 3hio.pdf (DYN) +3roc 1.70 2011 8.19 Ki=6.4nM // 3roc.pdf (29A) +4mc2 1.56 2014 8.19 Ki=6.4nM // 4mc2.pdf (525) +5aa9 1.93 2016 8.19 Ki=6.4nM // 5a9u.pdf (5P8) +5acy 2.01 2015 8.19 Kd=6.4nM // 5acy.pdf (9S3) +5fl5 2.05 2015 8.19 Ki=6.4nM // 5fl4.pdf (82E) +5m25 2.43 2017 8.19 Ki=6.50nM // 5m23.pdf (7DU) +5n1z 1.81 2017 8.19 Kd=0.0065uM // 5n1v.pdf (8GQ) +5zkc 2.30 2018 8.19 Kd=6.4nM // 5yc8.pdf (3C0) +6ayq 1.42 2018 8.19 Ki=6.5nM // 6ayo.pdf (TDI) +6nv9 2.13 2019 8.19 Kd=6.4nM // 6nv7.pdf (L3M) +2jds 2.00 2007 8.20 Ki=6.3nM // 2jds.pdf (L20) +4gg7 2.27 2012 8.20 Ki=6.3nM // 4gg5.pdf (0J8) +5exm 2.09 2016 8.20 Ki=6.3nM // 5exl.pdf (5ST) +5zo8 2.20 2018 8.20 Kd=6.3nM // 5zo8.pdf (4C5) +4x5p 1.00 2015 8.21 Kd=6.2nM // 4x50.pdf (3XJ) +5fto 2.22 2016 8.21 Ki=6.2nM // 5fto.pdf (YMX) +5wmg 1.19 2018 8.21 Kd=6.1nM // 5wma.pdf (6JF) +1efy 2.20 2001 8.22 Ki=6nM // 1efy.pdf (BZC) +1h1s 2.00 2002 8.22 Ki=6nM // 1h1s.pdf (4SP) +1w11 2.00 2008 8.22 Ki=6nM // 1w0z.pdf (SK1) +2vvv 1.73 2009 8.22 Ki=6nM // 2vvc.pdf (H21) +2zcs 2.03 2008 8.22 Ki=6nM // 2zcp.pdf (B70) +3d1y 1.05 2008 8.22 Ki=6nM // 3cyw.pdf (ROC) +3l3m 2.50 2010 8.22 Ki=6nM // 3l3m.pdf (A92) +3le9 1.85 2010 8.22 Ki=6nM // 3le9.pdf (727) +3v5t 2.13 2012 8.22 Ki=6nM // 3sx9.pdf (UW9) +3zbx 2.20 2013 8.22 Ki=6nM // 3zbx.pdf (6XE) +4h3g 1.85 2012 8.22 Ki=6nM // 4h1e.pdf (10Q) +4hym 1.90 2013 8.22 Ki=6nM // 4gee.pdf (CJC) +4lko 2.43 2013 8.22 Ki=6.0nM // 4jh0.pdf (1WH) +5amg 1.55 2015 8.22 Ki=6.0nM // 5amd.pdf (IW7) +5fck 1.86 2016 8.22 Kd=0.006uM // 5fah.pdf (5WC) +5k8s 1.15 2016 8.22 Kd=6nM // 5k8s.pdf (CMP) +6det 1.75 2019 8.22 Kd=6nM // 6det.pdf (ARG) +6fni 1.47 2018 8.22 Kd=6nM // 6fnf.pdf (DXH) +6r8o 1.36 2019 8.22 Kd=0.006uM // 6r8l.pdf (JV2) +3e5a 2.30 2008 8.23 Ki=5.9nM // 3e5a.pdf (VX6) +3f16 1.16 2008 8.23 Kd=5.91nM // 3f15.pdf (HS3) +4kfq 2.20 2013 8.23 Kd=5.86nM // 4kfq.pdf (KFQ) +1ydb 1.90 1995 8.24 Kd=5.8nM // 1ydb.pdf (AZM) +3hll 1.95 2009 8.24 Ki=5.8nM // 3hl7.pdf (I45) +4rfc 1.65 2015 8.24 Ki=5.7nM // 4rfc.pdf (3O1) +4x6m 2.40 2015 8.24 Ki=5.8nM // 4x6m.pdf (3Y3) +4z1e 2.01 2015 8.24 Ki=5.7nM // 4z0q.pdf (DF5) +6b5q 2.16 2018 8.24 Kd=5.7nM // 6b5q.pdf (5-mer) +6g34 1.76 2018 8.24 Kd=5.7nM // 6g33.pdf (5ID) +1c1u 1.75 2000 8.25 Ki=0.0056uM // 1c1u.pdf (BAI) +1g4o 1.96 2000 8.25 Kd=5.6nM // 1g4o.pdf (BSB) +1nvq 2.00 2003 8.25 Ki=5.6nM // 1nvq.pdf (UCN) +2pbw 2.50 2007 8.25 Ki=5.56nM // 1vso.pdf (DOQ) +3ug2 2.50 2012 8.25 Kd=5.6nM // 3ug2.pdf (IRE) +6cpw 1.85 2018 8.25 Kd=5.6nM // 6cpw.pdf (F8V) +2e2r 1.60 2007 8.26 Kd=5.5nM // 2e2r.pdf (2OH) +5j86 1.87 2017 8.26 Kd=5.5nM // 5j20.pdf (6GW) +6gzm 1.59 2018 8.26 Kd=5.5nM // 6gzd.pdf (LCI) +1wuq 2.00 2005 8.27 Ki=0.0054uM // 1wuq.pdf (8GT) +2cbj 2.35 2006 8.27 Ki=5.4nM // 2cbi.pdf (OAN) +3hek 1.95 2009 8.27 Ki=5.4nM // 3hek.pdf (BD0) +4cps 1.55 2014 8.27 Ki=5.4nM // 4coe.pdf (1T8) +4djy 1.86 2012 8.27 Ki=5.4nM // 4dju.pdf (0KR) +3tt4 1.88 2012 8.28 Ki=5.3nM // 3ts4.pdf (E1S) +4oc2 1.65 2014 8.28 Ki=5.3nM // 4oc0.pdf (2QQ) +4oc3 1.79 2014 8.28 Ki=5.3nM // 4oc0.pdf (2QP) +5qqp 2.08 2019 8.28 Ki=5.3nM // 5qqo.pdf (NR7) +5tkk 1.55 2018 8.28 Kd=5.29nM // 5tkj.pdf (8-mer) +6mqc 1.99 2019 8.28 Kd=5.22nM // 6mqc.pdf (8-mer) +1a28 1.80 1998 8.29 Ki=5.1nM // 1a28.pdf (STR) +4bj8 2.40 2013 8.29 Kd=5.13nM // 4bj8.pdf (BTN) +6ayo 1.67 2018 8.29 Ki=5.1nM // 6ayo.pdf (C1Y) +6o95 1.77 2019 8.29 Ki=5.1nM // 6o8u.pdf (LSV) +1b6l 1.75 2000 8.30 Ki=5nM // 1b6l.pdf (PI4) +1qbq 2.40 1999 8.30 Ki=5nM // 1qbq.pdf (HFP) +1tom 1.80 1997 8.30 Ki=5nM // 1tom.pdf (MIN) +2cen 1.70 2007 8.30 Ki=5nM // 2cej.pdf (4AH) +2pvk 1.90 2008 8.30 Ki=5nM // 2pvh.pdf (P45) +2rd6 2.30 2008 8.30 Ki=5nM // 2rd6.pdf (78P) +2v7a 2.50 2007 8.30 Kd=0.005uM // 2v7a.pdf (627) +2v95 1.93 2007 8.30 Kd=5.0nM // 2v95.pdf (HCY) +3fqe 2.50 2009 8.30 Ki=5nM // 3fqe.pdf (P5C) +3gjw 2.30 2010 8.30 Ki=5nM // 3gjw.pdf (GJW) +3hku 1.80 2009 8.30 Ki=5nM // 3hku.pdf (TOR) +3hvi 1.20 2009 8.30 Ki=5nM // 3hvi.pdf (619) +3jy0 2.40 2009 8.30 Ki=5nM // 3jy0.pdf (LYG) +3zps 1.55 2013 8.30 Ki=5.0nM // 3zps.pdf (EQM) +4afg 2.00 2012 8.30 Ki=5nM // 4afg.pdf (QMR) +4cwr 2.00 2014 8.30 Ki=0.005uM // 4cwf.pdf (HAJ) +4o0b 1.93 2014 8.30 Ki=5nM // 4o04.pdf (2QA) +5j8z 1.70 2016 8.30 Ki=5.0nM // 5j8z.pdf (FC4) +5khm 1.48 2016 8.30 Ki=5nM // 5khm.pdf (XNH) +6ma3 2.00 2018 8.30 Kd=0.005uM // 6ma1.pdf (JAJ) +3dc3 1.70 2009 8.31 Ki=4.9nM // 3d8w.pdf (AZM) +5nxo 1.20 2018 8.31 Ki=4.9nM // 5nxg.pdf (9HK) +6qav 2.05 2019 8.31 Kd=4.9nM // 6qas.pdf (HVH) +2gj5 2.40 2007 8.32 Kd=4.74nM // 2gj5.pdf (VD3) +2yi7 1.40 2012 8.32 Kd=4.8nM // 2yi0.pdf (BZ8) +4gih 2.00 2013 8.32 Ki=0.0048uM // 4gfm.pdf (0X5) +4jwk 1.87 2013 8.32 Kd=4.79nM // 4jwk.pdf (CTN) +4pee 1.95 2014 8.32 Ki=4.8nM // 4pcs.pdf (2OX) +5c2a 2.00 2015 8.32 Ki=4.8nM // 5c1w.pdf (4Y2) +5czm 1.30 2016 8.32 Kd=4.8nM // 5cxa.pdf (R47) +1hwr 1.80 1999 8.33 Ki=4.70nM // 1hwr.pdf (216) +4z1k 1.35 2015 8.33 Ki=4.7nM // 4z0q.pdf (4KB) +1bzy 2.00 1999 8.34 Kd=4.6nM // 1bzy.pdf (IMU) +2qci 1.20 2008 8.34 Ki=4.6nM // 2qci.pdf (065) +2xye 2.00 2011 8.34 Ki=4.6nM // 2xye.pdf (CXG) +3npc 2.35 2010 8.34 Kd=4.6nM // 3npc.pdf (B96) +5ime 2.22 2016 8.34 Ki=4.6nM // 5ime.pdf (6BZ) +6g39 1.45 2018 8.34 Kd=4.6nM // 6g33.pdf (5ID) +1h23 2.15 2002 8.35 Ki=4.5nM // 1h23.pdf (E12) +2uwd 1.90 2007 8.35 Kd=4.5nM // 2uwd.pdf (2GG) +3nu5 1.29 2010 8.35 Ki=4.5nM // 3nu3.pdf (478) +4bf6 1.82 2014 8.35 Ki=4.5nM // 4bf1.pdf (X0Q) +4yml 1.75 2015 8.35 Ki=4.5nM // 4yml.pdf (4F0) +5edl 1.95 2016 8.35 Kd=4.5nM // 5edl.pdf (VIB) +1d4j 1.81 2002 8.36 Ki=4.40nM // 1d4j.pdf (MSC) +3d83 1.90 2008 8.36 Ki=4.4nM // 3d83.pdf (GK6) +3kek 1.97 2010 8.36 Ki=4.4nM // 3kec.pdf (3EK) +3r7o 2.30 2012 8.36 Kd=4.4nM // 3q6w.pdf (M61) +4e6q 1.95 2012 8.36 Ki=4.4nM // 4e4l.pdf (0NV) +2nmz 0.97 2007 8.37 Ki=4.3nM // 2nmw.pdf (ROC) +3t1a 2.40 2011 8.37 Ki=4.3nM // 3t19.pdf (5MA) +4bao 1.87 2013 8.37 Ki=4.29nM // 4bah.pdf (MVF) +4v24 1.80 2014 8.37 Ki=4.3nM // 4v24.pdf (GYR) +6n7a 1.33 2019 8.37 Ki=4.3nM // 6n7a.pdf (KEV) +1k21 1.86 2002 8.38 Ki=4.2nM // 1k21.pdf (IGN) +1mu6 1.99 2004 8.38 Ki=4.2nM // 1mu6.pdf (CDA) +3qkd 2.02 2011 8.38 Kd=4.2nM // 3qkd.pdf (HI0) +3zpu 1.80 2013 8.38 Ki=4.2nM // 3zps.pdf (M8B) +4a6b 1.80 2012 8.38 Ki=4.2nM // 4a6b.pdf (QG8) +5d21 1.90 2015 8.38 Kd=4.2nM // 5d21.pdf (56N) +6g3a 1.43 2018 8.38 Kd=4.2nM // 6g33.pdf (5ID) +1lzq 2.20 2003 8.39 Ki=4.1nM // 1lzq.pdf (0ZQ) +6ayr 1.95 2018 8.39 Ki=4.1nM // 6ayo.pdf (BIG) +1aaq 2.50 1994 8.40 Ki=4.0nM // 1aaq.pdf (PSI) +1fd0 1.38 2002 8.40 Kd=4nM // 1fd0.pdf (254) +1fq5 2.40 2000 8.40 Ki=4.0nM // 1fq5.pdf (0GM) +1fzk 1.70 2001 8.40 Kd=4nM // 1fzk.pdf (9-mer) +1k22 1.93 2002 8.40 Ki=4nM // 1k22.pdf (MEL) +1mtr 1.75 1996 8.40 Ki=4nM // 1mtr.pdf (PI6) +1w5x 1.90 2004 8.40 Ki=4.0nM // 1w5x.pdf (BE5) +1z1h 1.85 2005 8.40 Ki=4nM // 1z1h.pdf (HBB) +1zpa 2.02 2005 8.40 Ki=4nM // 1zpa.pdf (A83) +2al5 1.65 2005 8.40 Ki=4nM // 2al5.pdf (FWD) +2baj 2.25 2005 8.40 Kd=4.0nM // 2baj.pdf (1PP) +2j95 2.01 2007 8.40 Ki=4nM // 2j94.pdf (GSX) +2ovy 1.80 2007 8.40 Ki=4nM // 2o8h.pdf (PFJ) +2qbp 2.50 2008 8.40 Ki=0.004uM // 2qbp.pdf (527) +2uwl 1.90 2007 8.40 Ki=4nM // 2uwl.pdf (895) +2vsl 2.10 2008 8.40 Ki=4nM // 2vsl.pdf (4-mer) +2y82 2.20 2011 8.40 Ki=4nM // 2y7z.pdf (930) +2zda 1.73 2008 8.40 Ki=4nM // 2zc9.pdf (32U) +3b68 1.90 2008 8.40 Ki=4nM // 3b5r.pdf (B68) +3d0e 2.00 2008 8.40 Ki=4nM // 3d0e.pdf (G93) +3el9 1.60 2009 8.40 Kd=4.00nM // 3ekp.pdf (DR7) +3qxv 2.50 2011 8.40 Kd=4nM // 3qxt.pdf (MTX) +3str 1.75 2011 8.40 Ki=3.96nM // 3str.pdf (3LI) +3sww 2.00 2011 8.40 Ki=4nM // 3sww.pdf (KXB) +3zxz 1.80 2011 8.40 Ki=0.004uM // 3zxz.pdf (KRW) +4aoi 1.90 2012 8.40 Ki=0.004uM // 3zxz.pdf (4K0) +4bck 2.05 2013 8.40 Ki=4nM // 4bcf.pdf (T3E) +4nh7 2.00 2014 8.40 Ki=4nM // 4nh7.pdf (E0G) +4ual 1.71 2014 8.40 Ki=4nM // 4uak.pdf (3FV) +5g57 1.73 2017 8.40 Ki=3.98nM // 5g2b.pdf (6M5) +5org 1.99 2017 8.40 Kd=0.004uM // 5org.pdf (6DB) +6g2s 2.20 2019 8.40 Kd=4.01nM // 6g2r.pdf (EJN) +6gue 1.99 2018 8.40 Kd=4nM // 6gu2.pdf (FB8) +1e4h 1.80 2000 8.41 Kd=3.9nM // 1e4h.pdf (PBR) +1g48 1.86 2000 8.41 Kd=3.9nM // 1g48.pdf (F6B) +1i9p 1.92 2001 8.41 Kd=3.9nM // 1i9p.pdf (IOE) +1w96 1.80 2005 8.41 Kd=3.9nM // 1w96.pdf (S1A) +1bwb 1.80 1998 8.42 Ki=3.8nM // 1bwb.pdf (146) +4ksy 1.88 2013 8.42 Kd=3.79nM // 4ksy.pdf (1SY) +4wa9 2.20 2015 8.42 Ki=3800pM // 4twp.pdf (AXI) +5vl2 1.90 2018 8.42 Kd=3.77nM // 5vl2.pdf (9EG) +2xbv 1.66 2010 8.43 Kd=3.7nM // 2xbv.pdf (XBV) +2za5 2.30 2008 8.43 Ki=3.7nM // 2za5.pdf (2FF) +3nhi 1.43 2010 8.43 Kd=3.7nM // 3nhi.pdf (EAH) +4y8x 1.90 2015 8.43 Ki=3.7nM // 4y8x.pdf (4GR) +5dey 2.10 2016 8.43 Ki=3.7nM // 5dey.pdf (59T) +5exl 2.30 2016 8.43 Ki=3.7nM // 5exl.pdf (5SS) +5f2u 1.85 2016 8.43 Kd=3.7nM // 5f2u.pdf (4-mer) +2vc9 2.36 2008 8.44 Kd=3.6nM // 2vc9.pdf (NOK) +2xyf 1.80 2011 8.44 Ki=3.6nM // 2xyf.pdf (G40) +4zae 1.86 2015 8.44 Ki=3.6nM // 4zae.pdf (4M1) +5kqx 2.40 2016 8.44 Ki=3.6nM // 5kqx.pdf (ROC) +5n0e 1.75 2017 8.44 Ki=3.6nM // 5n0d.pdf (8F3) +5voj 1.80 2017 8.44 Ki=3.6nM // 5voj.pdf (9H4) +3kdd 1.80 2010 8.46 Kd=3.45nM // 3kdb.pdf (JZQ) +4css 1.07 2015 8.46 Kd=3.5nM // 4css.pdf (CWX) +2oag 2.30 2007 8.47 Ki=3.4nM // 2oae.pdf (DLI) +3zln 2.29 2013 8.47 Kd=3.4nM // 3zk6.pdf (H0Y) +5qtt 2.23 2019 8.47 Ki=3.4nM // 5qtt.pdf (QEY) +6d3q 2.24 2019 8.47 Ki=3.4nM // 6d3q.pdf (4NG) +1w5y 1.90 2004 8.48 Ki=3.3nM // 1w5y.pdf (BE6) +2hs1 0.84 2006 8.48 Ki=3.3nM // 2hs1.pdf (017) +2p3b 2.10 2007 8.48 Ki=3.3nM // 2p3a.pdf (3TL) +2r5p 2.30 2007 8.48 Ki=3.3nM // 2r5p.pdf (MK1) +2uxz 1.75 2008 8.48 Ki=3.3nM // 2uxz.pdf (HI1) +2yix 2.30 2011 8.48 Kd=3.3nM // 2yis.pdf (YIX) +3b1m 1.60 2011 8.48 Ki=3.3nM // 3b1m.pdf (KRC) +3n3j 1.50 2011 8.48 Ki=3.3nM // 3mzc.pdf (WWV) +5kr2 1.78 2016 8.48 Ki=3.3nM // 5kqx.pdf (ROC) +5n0d 1.70 2017 8.48 Ki=3.3nM // 5n0d.pdf (8F2) +6fe1 1.95 2018 8.48 Kd=3.3nM // 6fe0.pdf (V14) +1ec0 1.79 2002 8.49 Ki=3.2nM // 1ec0.pdf (BED) +2g5u 1.80 2006 8.49 Kd=3.2nM // 2g5u.pdf (PCQ) +2ihq 2.00 2006 8.49 Ki=3.2nM // 2ihq.pdf (LG7) +3s45 1.51 2012 8.49 Ki=3.24nM // 3s43.pdf (478) +4hdf 1.29 2013 8.49 Ki=3.2nM // 4hdb.pdf (G52) +4m2r 1.99 2013 8.49 Ki=3.2nM // 4m2r.pdf (BZ1) +5ufs 2.12 2017 8.49 Ki=3.2nM // 5ufs.pdf (1TA) +7upj 2.00 1997 8.49 Ki=3.2nM // 7upj.pdf (INU) +2vh0 1.70 2008 8.51 Ki=3.1nM // 2vh0.pdf (GSI) +3i25 2.10 2010 8.51 Ki=3.1nM // 3i25.pdf (MV7) +3u8j 2.35 2011 8.51 Ki=3.1nM // 3u8j.pdf (09O) +6oe1 1.45 2019 8.51 Ki=3.1nM // 6odz.pdf (M8V) +1fcy 1.30 2000 8.52 Kd=3nM // 1fcy.pdf (564) +1i5r 1.60 2003 8.52 Ki=3.0nM // 1i5r.pdf (HYC) +1nfx 2.15 2003 8.52 Ki=3.0nM // 1nfx.pdf (RDR) +1rp7 2.09 2004 8.52 Ki=0.003uM // 1rp7.pdf (TZD) +1xkk 2.40 2004 8.52 Ki=3nM // 1xkk.pdf (FMM) +2boh 2.20 2006 8.52 Ki=3nM // 2boh.pdf (IIA) +2fvd 1.85 2006 8.52 Ki=3nM // 2fvd.pdf (LIA) +2oc2 2.25 2007 8.52 Ki=3nM // 2oc2.pdf (RX3) +2q64 2.50 2008 8.52 Kd=3.0nM // 2pym.pdf (1UN) +2qu6 2.10 2007 8.52 Ki=3nM // 2qu5.pdf (857) +2vvc 1.95 2009 8.52 Ki=3nM // 2vvc.pdf (LZF) +2vw5 1.90 2008 8.52 Kd=3nM // 2vw5.pdf (BC6) +2wn9 1.75 2009 8.52 Kd=3.0nM // 2wn9.pdf (ZY5) +3lpi 2.05 2010 8.52 Ki=3nM // 3lnk.pdf (Z74) +3ml5 2.05 2011 8.52 Ki=3.0nM // 3ml5.pdf (AZM) +3suu 1.60 2012 8.52 Ki=3nM // 3sur.pdf (OGN) +3ttm 2.00 2012 8.52 Kd=3.0nM // 3ttm.pdf (PUT) +4nh8 1.65 2014 8.52 Ki=3nM // 4nh7.pdf (2LC) +4o6w 1.45 2014 8.52 Kd=3nM // 4o6w.pdf (7-mer) +4o97 2.20 2014 8.52 Ki=3nM // 4o97.pdf (NTX) +4xoc 1.42 2016 8.52 Kd=3nM // 4xo8.pdf (KGM) +5mpk 1.90 2018 8.52 Kd=0.003uM // 5eic.pdf (0BC) +5vi6 1.24 2017 8.52 Kd=3nM // 5vi6.pdf (4-mer) +6csp 1.24 2018 8.52 Kd=3nM // 6csp.pdf (FBM) +3kjd 1.95 2009 8.54 Kd=2.9nM // 3kcz.pdf (78P) +4hwo 1.91 2013 8.54 Ki=2.9nM // 4hwo.pdf (409) +5mjn 1.17 2017 8.54 Ki=2.9nM // 5mjn.pdf (7O8) +5sxm 2.00 2016 8.54 Kd=2.9nM // 5sxm.pdf (8-mer) +1hos 2.30 1993 8.55 Ki=2.8nM // 1hos.pdf (PHP) +1ppl 1.70 1993 8.55 Ki=2.8nM // 1ppl.pdf (1Z7) +2byr 2.45 2005 8.55 Kd=2.8nM // 2byr.pdf (MLK) +3ejp 1.32 2009 8.55 Ki=2.8nM // 3ejp.pdf (HN2) +3v51 1.95 2012 8.55 Ki=2.8nM // 3sx9.pdf (I76) +5amd 1.50 2015 8.55 Ki=2.8nM // 5amd.pdf (45I) +5i9y 1.23 2016 8.55 Kd=2.8nM // 5i9v.pdf (1N1) +5nxg 1.20 2018 8.55 Ki=2.8nM // 5nxg.pdf (RA1) +6hk4 2.50 2019 8.55 Kd=2.81nM // 6hk3.pdf (G8E) +1bgq 2.50 1999 8.57 Kd=2.7nM // 1bgq.pdf (RDC) +1q1g 2.02 2004 8.57 Kd=2.7nM // 1q1g.pdf (MTI) +2x4z 2.10 2010 8.57 Kd=2.7nM // 2x4z.pdf (X4Z) +3ejq 1.45 2009 8.57 Ki=2.7nM // 3ejp.pdf (HN3) +3ejr 1.27 2009 8.57 Ki=2.7nM // 3ejp.pdf (HN4) +3v7x 1.03 2012 8.57 Ki=2.7nM // 3v7x.pdf (D7A) +4kmz 2.30 2013 8.57 Kd=2.7nM // 4kmz.pdf (FOL) +5caq 2.50 2015 8.57 Ki=2.7nM // 5c8k.pdf (4ZJ) +5j6m 1.64 2017 8.57 Kd=2.7nM // 5j20.pdf (6FJ) +3r5t 1.45 2012 8.58 Kd=2.65nM // 3r5t.pdf (VBN) +2wky 2.20 2009 8.59 Ki=2.57nM // 2wky.pdf (IBC) +3ibi 1.93 2009 8.59 Ki=2.6nM // 3ibi.pdf (BOW) +5nbw 2.40 2017 8.59 Kd=2.6nM // 5nbw.pdf (8SK) +6h37 1.90 2018 8.59 Ki=2.6nM // 6h2z.pdf (FKQ) +1bwa 1.90 1998 8.60 Ki=2.5nM // 1bwa.pdf (XV6) +3b66 1.65 2008 8.60 Ki=2.5nM // 3b5r.pdf (B66) +3s43 1.26 2012 8.60 Ki=2.53nM // 3s43.pdf (478) +3sxf 2.04 2012 8.60 Ki=2.5nM // 3sx9.pdf (BK5) +3t3u 2.10 2012 8.60 Ki=2.5nM // 3sx9.pdf (BK6) +4efs 1.63 2012 8.60 Ki=2.5nM // 3ts4.pdf (E37) +4gj2 2.40 2013 8.60 Ki=2.5nM // 4gii.pdf (0XH) +4qf7 1.48 2014 8.60 Kd=2.5nM // 4qem.pdf (C0R) +5sz3 1.69 2016 8.60 Ki=2.5nM // 5sz0.pdf (72H) +5upf 1.69 2017 8.60 Ki=2.5nM // 5upe.pdf (8HV) +6prf 1.21 2019 8.60 Ki=2.5nM // 6prf.pdf (7OA) +4ban 1.87 2013 8.61 Ki=2.43nM // 4bah.pdf (M6S) +6gl8 1.40 2018 8.61 Kd=2.47nM // 6gl8.pdf (F3Q) +2cej 2.50 2007 8.62 Ki=2.4nM // 2cej.pdf (1AH) +3ryz 1.37 2011 8.62 Kd=2.4nM // 3ryj.pdf (RYZ) +4bf1 1.35 2014 8.62 Ki=2.4nM // 4bf1.pdf (9FK) +4hf4 2.00 2012 8.62 Ki=2.4nM // 4heu.pdf (15H) +4jx9 1.40 2013 8.62 Kd=2.4nM // 4jwk.pdf (URI) +5egm 1.84 2015 8.62 Ki=2.4nM // 5egm.pdf (5NY) +5htz 1.95 2016 8.62 Ki=2.4nM // 5htz.pdf (66J) +5zvw 2.29 2018 8.62 Kd=2.4nM // 5zvw.pdf (6-mer) +3f17 1.10 2008 8.63 Kd=2.36nM // 3f15.pdf (HS4) +1g45 1.83 2000 8.64 Kd=2.3nM // 1g45.pdf (FSB) +1mue 2.00 2004 8.64 Ki=2.3nM // 1mue.pdf (CDD) +1r1j 2.35 2004 8.64 Ki=2.3nM // 1r1j.pdf (OIR) +1t31 1.90 2005 8.64 Ki=2.3nM // 1t31.pdf (OHH) +3hkw 1.55 2010 8.64 Kd=2.3nM // 3hkw.pdf (IX6) +3s71 1.25 2011 8.64 Kd=2.3nM // 3s71.pdf (EVD) +4pft 1.75 2014 8.64 Kd=2.3nM // 4pft.pdf (MAB) +4qd6 2.45 2015 8.64 Ki=2.3nM // 4qd6.pdf (30T) +4zyf 1.80 2015 8.64 Kd=2.3nM // 4zyf.pdf (4T4) +5e8f 2.10 2015 8.64 Kd=2.3nM // 5e8f.pdf (5-mer) +5x74 2.25 2017 8.64 Kd=2.3nM // 5x72.pdf (JAY) +6std 1.80 1999 8.64 Ki=2.3nM // 6std.pdf (MS2) +2oax 2.29 2007 8.65 Ki=2.232nM // 2oax.pdf (SNL) +1i9n 1.86 2001 8.66 Kd=2.2nM // 1i9n.pdf (IOA) +3d1x 1.05 2008 8.66 Ki=2.2nM // 3cyw.pdf (ROC) +3nox 2.34 2010 8.66 Ki=2.2nM // 3nox.pdf (6A5) +3u8k 2.47 2011 8.66 Ki=2.2nM // 3u8j.pdf (09P) +5epn 2.30 2016 8.66 Kd=2.2nM // 5epn.pdf (5R2) +5n93 2.10 2017 8.66 Kd=2.2nM // 5n7v.pdf (8QE) +2qd6 1.28 2008 8.68 Ki=2.1nM // 2qci.pdf (065) +2q55 1.90 2007 8.69 Ki=2.04nM // 2q54.pdf (MU0) +5cj6 2.07 2016 8.69 Ki=2.03nM // 5cj6.pdf (51Y) +1bcd 1.90 1993 8.70 Ki=2nM // 1bcd.pdf (FMS) +1hfs 1.70 1998 8.70 Ki=2nM // 1hfs.pdf (L04) +1jgl 2.15 2001 8.70 Kd=2nM // 1jgl.pdf (EST) +1jyq 2.00 2002 8.70 Kd=2nM // 1jyq.pdf (4-mer) +1lnm 1.90 2003 8.70 Kd=2.0nM // 1lnm.pdf (DTX) +1ohr 2.10 1998 8.70 Ki=2nM // 1ohr.pdf (1UN) +1pxo 1.96 2004 8.70 Ki=2.0nM // 1pxo.pdf (CK7) +1t7j 2.20 2005 8.70 Kd=2.0nM // 1t7j.pdf (478) +1w13 2.00 2008 8.70 Ki=2nM // 1w0z.pdf (SM1) +1xap 2.10 2004 8.70 Kd=2nM // 1xap.pdf (TTB) +2b7d 2.24 2006 8.70 Ki=2nM // 2b7d.pdf (C1B) +2f8g 1.22 2006 8.70 Ki=2.0nM // 2f8g.pdf (017) +2fmb 1.80 1999 8.70 Ki=2nM // 2fmb.pdf (LP1) +2h4n 1.90 1997 8.70 Kd=2nM // 2h4n.pdf (AZM) +2jh0 1.70 2007 8.70 Ki=2nM // 2jh0.pdf (701) +2ojj 2.40 2007 8.70 Ki=2nM // 2ojg.pdf (82A) +2pcp 2.20 1999 8.70 Kd=2nM // 2pcp.pdf (1PC) +2uwo 1.75 2007 8.70 Ki=2nM // 2uwo.pdf (701) +2vj8 1.80 2008 8.70 Ki=2nM // 2vj8.pdf (HA2) +2wgj 2.00 2009 8.70 Ki=0.002uM // 2wgj.pdf (VGH) +2wyg 1.88 2010 8.70 Ki=2nM // 2wyg.pdf (461) +2y5f 1.29 2011 8.70 Ki=2nM // 2y5f.pdf (XWG) +2y7z 1.84 2011 8.70 Ki=2nM // 2y7z.pdf (C0Z) +2y81 1.70 2011 8.70 Ki=2nM // 2y7z.pdf (931) +3brn 2.00 2008 8.70 Kd=2nM // 3brn.pdf (SRO) +3d9z 1.65 2009 8.70 Ki=2.0nM // 3d8w.pdf (D9Z) +3eqr 2.00 2008 8.70 Ki=2nM // 3eqp.pdf (T74) +3ge7 1.50 2009 8.70 Ki=2nM // 3eos.pdf (AFQ) +3hvj 1.79 2009 8.70 Ki=2nM // 3hvj.pdf (705) +3i5z 2.20 2010 8.70 Ki=2nM // 3i4b.pdf (Z48) +3i60 2.50 2010 8.70 Ki=2nM // 3i4b.pdf (E86) +3s73 1.75 2011 8.70 Kd=2nM // 3s71.pdf (EVF) +4a7i 2.40 2012 8.70 Ki=0.002uM // 4a7i.pdf (A7I) +4bah 1.94 2013 8.70 Ki=2.01nM // 4bah.pdf (MEL) +4eo6 1.79 2012 8.70 Kd=2nM // 4eo6.pdf (0S2) +4hy1 1.90 2013 8.70 Ki=2nM // 4gee.pdf (19X) +4r5a 1.64 2014 8.70 Ki=2nM // 4r59.pdf (3J4) +4rwj 2.49 2015 8.70 Kd=2nM // 4rwj.pdf (66T) +4yth 2.04 2015 8.70 Ki=0.002uM // 4ytc.pdf (467) +4zwx 1.70 2015 8.70 Ki=2nM // 4zwx.pdf (5KZ) +4zwz 1.62 2015 8.70 Ki=2nM // 4zwx.pdf (510) +5e2o 2.08 2015 8.70 Ki=2.0nM // 5e2o.pdf (5JM) +5hcv 2.50 2016 8.70 Ki=2nM // 5hcv.pdf (60R) +5ih9 1.79 2016 8.70 Kd=0.002uM // 5ih8.pdf (6BF) +5nk4 1.45 2017 8.70 Kd=2.0nM // 5njz.pdf (90E) +5sz2 1.63 2016 8.70 Ki=2.0nM // 5sz0.pdf (72G) +5ufr 2.07 2017 8.70 Kd=0.002uM // 5ufo.pdf (88J) +3ckz 1.90 2008 8.72 Ki=1.9nM // 3ckz.pdf (ZMR) +3p8o 2.30 2011 8.72 Ki=1.89nM // 3p8n.pdf (L5T) +3ts4 1.59 2012 8.72 Ki=1.9nM // 3ts4.pdf (EEG) +4crc 1.60 2015 8.72 Ki=0.0019uM // 4cr5.pdf (OTM) +4ish 1.82 2013 8.72 Ki=1.9nM // 4ish.pdf (1GE) +4ivb 1.90 2013 8.72 Ki=1.9nM // 4iva.pdf (1J5) +4x6o 2.10 2015 8.72 Ki=1.9nM // 4x6m.pdf (3Y4) +5ikb 2.05 2016 8.72 Kd=1.9nM // 5ikb.pdf (KAI) +5jg1 1.16 2016 8.72 Ki=1.9nM // 5jfp.pdf (6KR) +6dj7 1.31 2018 8.72 Ki=1.9nM // 6dif.pdf (G10) +1b6k 1.85 2000 8.74 Ki=1.8nM // 1b6k.pdf (PI5) +1mjj 2.10 2003 8.74 Kd=1.83nM // 1mjj.pdf (HAL) +1sdv 1.40 2004 8.74 Ki=1810pM // 1sdv.pdf (MK1) +2vkm 2.05 2008 8.74 Ki=1.8nM // 2vkm.pdf (BSD) +2wtv 2.40 2010 8.74 Ki=1.8nM // 2wtv.pdf (ZZL) +3rz1 1.51 2011 8.74 Kd=1.8nM // 3ryj.pdf (RZ1) +4ei4 2.22 2012 8.74 Ki=1.8nM // 4ehz.pdf (0Q2) +4gii 2.31 2013 8.74 Ki=1.8nM // 4gii.pdf (0X6) +5vkc 2.31 2017 8.74 Ki=1.8nM // 5vkc.pdf (9EA) +6d78 2.35 2019 8.74 Kd=1.8nM // 6d78.pdf (9-mer) +6o94 1.98 2019 8.74 Ki=1.8nM // 6o8u.pdf (LRS) +1bnv 2.40 1999 8.77 Kd=1.70nM // 1bnv.pdf (AL7) +1d4l 1.75 2000 8.77 Ki=1.7nM // 1d4l.pdf (PI9) +1qft 1.25 2000 8.77 Kd=1.7nM // 1qft.pdf (HSM) +1x38 1.70 2005 8.77 Ki=1.7nM // 1x38.pdf (IDD) +1zp8 2.02 2005 8.77 Ki=1.7nM // 1zp8.pdf (AB2) +2wkz 1.70 2009 8.77 Ki=1.7nM // 2wkz.pdf (5AH) +3b5r 1.80 2008 8.77 Ki=1.7nM // 3b5r.pdf (B5R) +3qdd 1.79 2012 8.77 Ki=1.7nM // 3qdd.pdf (94M) +4e4l 2.00 2012 8.77 Ki=1.7nM // 4e4l.pdf (0NH) +4m0f 2.30 2013 8.77 Ki=1.7nM // 4m0f.pdf (1YK) +5wal 2.45 2017 8.77 Ki=0.0017uM // 5wal.pdf (9ZS) +6cdp 2.46 2018 8.79 Kd=1.64nM // 5tkj.pdf (8-mer) +1fkn 1.90 2000 8.80 Ki=1.6nM // 1fkn.pdf (7-mer) +1g46 1.84 2000 8.80 Kd=1.6nM // 1g46.pdf (F2B) +1w5w 1.80 2004 8.80 Ki=1.6nM // 1w5w.pdf (BE4) +3d1z 1.30 2008 8.80 Ki=1.6nM // 3cyw.pdf (017) +3oaf 1.70 2011 8.80 Ki=1.6nM // 3oaf.pdf (OAG) +5cau 2.25 2015 8.80 Ki=1.6nM // 5c8k.pdf (4ZR) +5e2p 2.11 2015 8.80 Ki=1.6nM // 5e2o.pdf (7P0) +5vm0 1.79 2018 8.80 Kd=1.60nM // 5vl2.pdf (9EG) +6stl 1.30 2019 8.80 Kd=1.6nM // 6ssy.pdf (TAU) +1ork 2.40 1999 8.81 Kd=1.56nM // 1ork.pdf (ATC) +1g54 1.86 2000 8.82 Kd=1.5nM // 1g54.pdf (FFB) +1m0b 2.45 2004 8.82 Ki=1.53nM // 1m0b.pdf (0ZQ) +2zcq 2.38 2008 8.82 Ki=1.5nM // 2zcp.pdf (B65) +2zxg 1.55 2009 8.82 Ki=1.5nM // 2zxg.pdf (S23) +3fvk 1.50 2010 8.82 Ki=1.5nM // 2zns.pdf (8DX) +3nu4 1.20 2010 8.82 Ki=1.5nM // 3nu3.pdf (478) +4i5c 2.10 2013 8.82 Ki=1.5nM // 4i5c.pdf (C5I) +4ks1 2.20 2013 8.82 Ki=1.5nM // 4ks1.pdf (2H8) +4x6n 2.10 2015 8.82 Ki=1.5nM // 4x6m.pdf (3Y5) +5k0m 1.83 2017 8.82 Kd=1.5nM // 5k0m.pdf (6PU) +5kby 2.24 2016 8.82 Ki=1.5nM // 5kby.pdf (6RL) +1lhu 1.80 2002 8.83 Kd=1.48nM // 1lhu.pdf (EST) +3mxd 1.95 2010 8.83 Ki=1.47nM // 3mxd.pdf (K53) +1d4i 1.81 2002 8.85 Ki=1.40nM // 1d4i.pdf (BEG) +2avo 1.10 2006 8.85 Ki=1.40nM // 2avo.pdf (MK1) +3b67 1.90 2008 8.85 Ki=1.4nM // 3b5r.pdf (B67) +3e93 2.00 2008 8.85 Ki=1.4nM // 3e92.pdf (19B) +4gj3 2.50 2013 8.85 Ki=1.4nM // 4gii.pdf (0XP) +5cas 2.10 2015 8.85 Ki=1.4nM // 5c8k.pdf (4ZQ) +5mlj 1.80 2017 8.85 Ki=1.4nM // 5mkx.pdf (9ST) +5uoo 1.69 2017 8.85 Ki=1.4nM // 5uoo.pdf (8FV) +6ayt 1.85 2018 8.85 Ki=1.4nM // 6ays.pdf (4EH) +6dz2 1.99 2019 8.85 Kd=1.4nM // 6dyu.pdf (OS5) +2xej 1.78 2010 8.87 Ki=1.34nM // 2xef.pdf (OKD) +5lwm 1.55 2016 8.87 Kd=1.34nM // 5lwm.pdf (79T) +1n3i 1.90 2003 8.89 Ki=1.3nM // 1n3i.pdf (DIH) +1nfy 2.10 2003 8.89 Ki=1.3nM // 1nfy.pdf (RTR) +1nt1 2.00 2003 8.89 Ki=1.3nM // 1nt1.pdf (T76) +2idw 1.10 2006 8.89 Ki=1.3nM // 2idw.pdf (017) +2y7x 1.90 2011 8.89 Ki=1.3nM // 2y7x.pdf (MZA) +3ekp 2.15 2009 8.89 Kd=1.3nM // 3ekp.pdf (478) +3vhc 1.41 2012 8.89 Kd=1.3nM // 3vha.pdf (VHC) +3zze 1.87 2011 8.89 Ki=1.3nM // 3zxz.pdf (6XP) +4cst 1.10 2015 8.89 Kd=1.3nM // 4css.pdf (CWK) +5fnu 1.78 2016 8.89 Kd=0.0013uM // 5fnq.pdf (L6I) +5ipj 2.10 2016 8.89 Kd=1.3nM // 5ipj.pdf (6CD) +6dz3 1.91 2019 8.89 Kd=1.3nM // 6dyu.pdf (OS6) +6e22 1.60 2019 8.89 Kd=1.3nM // 6dy7.pdf (HLS) +3egt 2.00 2009 8.90 Ki=1.26nM // 3dyf.pdf (722) +5m23 1.97 2017 8.90 Ki=1.25nM // 5m23.pdf (7DC) +4bak 1.94 2013 8.91 Ki=1.22nM // 4bah.pdf (M67) +1ec1 2.10 2002 8.92 Ki=1.20nM // 1ec1.pdf (BEE) +1kzn 2.30 2002 8.92 Kd=1.2nM // 1kzn.pdf (CBN) +1r1h 1.95 2004 8.92 Ki=1.2nM // 1r1h.pdf (BIR) +3k37 2.00 2010 8.92 Ki=1.2nM // 3k37.pdf (BCZ) +4e6d 2.22 2012 8.92 Ki=1.2nM // 4e4l.pdf (0NU) +4heg 1.46 2013 8.92 Ki=1.20nM // 4hdb.pdf (G52) +5hcy 2.46 2016 8.92 Ki=1.2nM // 5hcx.pdf (60D) +5ljt 1.00 2017 8.92 Ki=1.2nM // 5ljq.pdf (A6N) +5n24 1.50 2017 8.92 Ki=1.2nM // 5n24.pdf (8HE) +5sz1 1.55 2016 8.92 Ki=1.2nM // 5sz0.pdf (72E) +6oe0 1.30 2019 8.92 Ki=1.2nM // 6odz.pdf (M8S) +4bam 1.88 2013 8.94 Ki=1.14nM // 4bah.pdf (MM9) +1j37 2.40 2003 8.96 Ki=1.1nM // 1j37.pdf (X8Z) +1nfw 2.10 2003 8.96 Ki=1.1nM // 1nfw.pdf (RRR) +2p4j 2.50 2007 8.96 Ki=1.1nM // 2p4j.pdf (23I) +3dcc 1.60 2009 8.96 Ki=1.1nM // 3d8w.pdf (D9Z) +3i9g 1.90 2009 8.96 Kd=1.1nM // 3i9g.pdf (S1P) +3rz7 1.80 2011 8.96 Kd=1.1nM // 3ryj.pdf (RZ7) +3v5p 2.10 2012 8.96 Ki=1.1nM // 3sx9.pdf (C88) +4ag8 1.95 2012 8.96 Ki=1.1nM // 4ag8.pdf (AXI) +4k18 2.05 2013 8.96 Ki=1.1nM // 4k0y.pdf (1OB) +4und 2.20 2015 8.96 Kd=1.1nM // 4r5w.pdf (2YQ) +4xo8 1.70 2016 8.96 Kd=1.1nM // 4xo8.pdf (KGM) +5een 1.86 2016 8.96 Ki=1.1nM // 5edu.pdf (5OG) +5wqc 1.96 2017 8.96 Ki=1.1nM // 5wqc.pdf (7MA) +5tbe 2.44 2017 8.97 Kd=1.06nM // 5tbe.pdf (78L) +6cdo 2.10 2018 8.97 Kd=1.06nM // 5tkj.pdf (8-mer) +6hzb 1.90 2019 8.98 Ki=1.05nM // 6hlb.pdf (5-mer) +5vp9 1.86 2017 8.99 Ki=1.03nM // 5voj.pdf (9H7) +1apv 1.80 1994 9.00 Ki=1nM // 1apv.pdf (5-mer) +1e3g 2.40 2001 9.00 Kd=0.99nM // 1e3g.pdf (R18) +1fm9 2.10 2001 9.00 Ki=1nM // 1fm9.pdf (570) +1k27 1.95 2003 9.00 Ki=1.0nM // 1k27.pdf (MTM) +1mq5 2.10 2003 9.00 Ki=1nM // 1mq5.pdf (XLC) +1mu8 2.00 2004 9.00 Ki=1.0nM // 1mu8.pdf (CDB) +1y0l 2.50 2005 9.00 Kd=1nM // 1y0l.pdf (HAN) +2j4i 1.80 2006 9.00 Ki=1nM // 2j4i.pdf (GSJ) +2p4y 2.25 2008 9.00 Ki=1nM // 2p4y.pdf (C03) +2wyj 2.38 2010 9.00 Ki=1nM // 2wyg.pdf (898) +3dd0 1.48 2009 9.00 Ki=1nM // 3d8w.pdf (EZL) +3jrx 2.50 2010 9.00 Kd=1nM // 3jrx.pdf (S1A) +3u6h 2.00 2012 9.00 Ki=1.0nM // 3u6h.pdf (03X) +3u6i 2.10 2012 9.00 Ki=1nM // 3u6i.pdf (044) +3ui7 2.28 2011 9.00 Ki=1nM // 3ui7.pdf (C1L) +3uri 2.10 2012 9.00 Ki=1nM // 3uri.pdf (8-mer) +4c2v 1.49 2014 9.00 Ki=1nM // 4c2v.pdf (YJA) +4h3f 1.70 2012 9.00 Ki=1nM // 4h1e.pdf (10O) +4x5q 1.12 2015 9.00 Kd=1nM // 4x50.pdf (3XN) +5ef7 1.90 2016 9.00 Ki=1nM // 5edu.pdf (5OJ) +5ljq 1.05 2017 9.00 Ki=1nM // 5ljq.pdf (ANV) +6mle 1.86 2019 9.00 Kd=1.0nM // 6mku.pdf (ARG) +2q54 1.85 2007 9.01 Ki=0.98nM // 2q54.pdf (MU1) +4baq 1.89 2013 9.01 Ki=0.98nM // 4bah.pdf (M4Z) +5e2s 1.50 2016 9.01 Ki=0.98nM // 5e28.pdf (5CX) +4jh0 2.35 2013 9.03 Ki=0.94nM // 4jh0.pdf (1MD) +4xtw 2.30 2015 9.03 Kd=0.933nM // 4xtv.pdf (44M) +6dz0 1.62 2019 9.03 Kd=0.94nM // 6dyu.pdf (OS3) +1ec3 1.80 2002 9.04 Ki=0.92nM // 1ec3.pdf (MS3) +1g53 1.94 2000 9.04 Kd=0.91nM // 1g53.pdf (F6B) +1qkt 2.20 2000 9.04 Kd=0.92nM // 1qkt.pdf (EST) +3m37 1.90 2010 9.04 Ki=0.91nM // 3m35.pdf (M37) +3vfb 1.55 2012 9.04 Ki=0.92nM // 3vfb.pdf (031) +1ebw 1.81 2002 9.05 Ki=0.90nM // 1ebw.pdf (BEI) +1ezq 2.20 2000 9.05 Ki=0.9nM // 1ezq.pdf (RPR) +1kdk 1.70 2002 9.05 Kd=0.9nM // 1kdk.pdf (DHT) +3hb4 2.21 2009 9.05 Ki=0.9nM // 3hb4.pdf (E2B) +3nu9 1.85 2010 9.05 Ki=0.9nM // 3nu3.pdf (478) +4e4n 1.90 2012 9.05 Ki=0.9nM // 4e4l.pdf (0NL) +4i72 2.05 2013 9.05 Ki=0.9nM // 4i71.pdf (UA2) +4uja 1.93 2016 9.05 Ki=0.9nM // 4uj1.pdf (4L7) +5m7s 2.40 2017 9.05 Ki=0.9nM // 5m7s.pdf (NHT) +1nw4 2.20 2004 9.07 Kd=860pM // 1nw4.pdf (IMH) +2qd8 1.35 2008 9.07 Ki=0.85nM // 2qci.pdf (065) +3gba 1.35 2009 9.07 Ki=0.848nM // 3gba.pdf (DYH) +4cmo 1.83 2014 9.07 Ki=0.85nM // 4cli.pdf (YPW) +4xk9 2.20 2015 9.07 Kd=0.86nM // 4xhe.pdf (41J) +1bnw 2.25 1999 9.08 Kd=0.83nM // 1bnw.pdf (TPD) +2rkf 1.80 2008 9.08 Ki=0.83nM // 2rkf.pdf (AB1) +3a2o 0.88 2010 9.08 Ki=0.83nM // 3a2o.pdf (KNJ) +3ffg 1.54 2009 9.08 Ki=0.84nM // 3ffg.pdf (FFG) +3sue 2.20 2012 9.08 Ki=0.84nM // 3su0.pdf (SUE) +3x00 1.30 2015 9.08 Kd=0.83nM // 3x00.pdf (ZOF) +6ckw 2.06 2018 9.08 Kd=0.83nM // 6chl.pdf (F6D) +1d3d 2.04 2000 9.09 Kd=0.81nM // 1d3d.pdf (BZT) +1msn 2.00 2003 9.09 Kd=0.81nM // 1msn.pdf (JE2) +2v58 2.10 2009 9.09 Kd=0.82nM // 2v58.pdf (LZJ) +2w8y 1.80 2009 9.09 Ki=0.82nM // 2w8y.pdf (486) +4zls 1.53 2015 9.09 Ki=0.82nM // 4zls.pdf (G61) +1h22 2.15 2002 9.10 Ki=0.8nM // 1h22.pdf (E10) +2qd7 1.11 2008 9.10 Ki=0.80nM // 2qci.pdf (065) +3gnw 2.39 2009 9.10 Kd=0.79nM // 3gnv.pdf (XNC) +3lea 2.00 2010 9.10 Ki=0.8nM // 3le9.pdf (Z93) +3lpk 1.93 2010 9.10 Ki=0.8nM // 3lnk.pdf (Z76) +3mdz 2.32 2010 9.10 Ki=0.8nM // 3mdz.pdf (EZL) +3o56 2.42 2011 9.10 Kd=794pM // 3o56.pdf (ZG1) +3pwm 1.46 2011 9.10 Kd=0.8nM // 3pwm.pdf (017) +3vf7 1.30 2012 9.10 Ki=0.80nM // 3vf7.pdf (031) +4az6 1.36 2013 9.10 Ki=0.8nM // 4az5.pdf (OAN) +4hws 1.70 2013 9.10 Ki=0.8nM // 4hwo.pdf (1B3) +5eek 1.59 2016 9.10 Ki=0.8nM // 5edu.pdf (TSN) +5sz0 1.63 2016 9.10 Ki=0.8nM // 5sz0.pdf (72D) +6c2r 1.96 2019 9.10 Ki=0.8nM // 6c2r.pdf (EG7) +1d9i 2.30 2000 9.11 Ki=0.78nM // 1d9i.pdf (00P) +4xu0 1.60 2015 9.11 Kd=0.769nM // 4xtv.pdf (44N) +3ttp 2.23 2012 9.12 Kd=750pM // 3ttp.pdf (017) +5nkb 1.50 2017 9.12 Kd=0.76nM // 5njz.pdf (8ZT) +1ta6 1.90 2004 9.13 Ki=0.74nM // 1ta6.pdf (177) +2wb5 2.31 2009 9.13 Ki=0.74nM // 2wb5.pdf (VGB) +3su3 1.30 2012 9.13 Ki=0.74nM // 3su0.pdf (SU3) +5j20 1.76 2017 9.14 Kd=0.72nM // 5j20.pdf (6FJ) +5l30 1.73 2016 9.14 Ki=0.72nM // 5l2y.pdf (70A) +2qmg 1.89 2008 9.15 Ki=0.7nM // 2qmg.pdf (SC6) +2xjx 1.66 2010 9.15 Kd=0.71nM // 2xab.pdf (XJX) +3d91 2.20 2008 9.15 Ki=0.7nM // 3d91.pdf (REM) +3ibu 1.41 2009 9.15 Ki=0.7nM // 3ibi.pdf (O48) +4clj 1.66 2014 9.15 Ki=0.70nM // 4cli.pdf (5P8) +4p6w 1.95 2014 9.15 Ki=0.7nM // 4p6w.pdf (MOF) +5aml 1.36 2015 9.15 Ki=0.7nM // 5amd.pdf (51J) +5kr0 1.80 2016 9.15 Ki=0.71nM // 5kqx.pdf (478) +6c7q 1.51 2018 9.15 Ki=0.7nM // 6c7q.pdf (EO1) +6odz 1.30 2019 9.15 Ki=0.7nM // 6odz.pdf (M8J) +8cpa 2.00 1994 9.15 Ki=710pM // 8cpa.pdf (AGF) +5wl0 2.40 2017 9.17 Kd=0.67nM // 5wl0.pdf (21G) +1z71 1.80 2005 9.18 Ki=0.66nM // 1z71.pdf (L17) +2fgu 2.00 2006 9.18 Kd=0.66nM // 2fgu.pdf (5-mer) +2xb7 2.50 2010 9.19 Ki=0.65nM // 2xb7.pdf (GUI) +3ozg 1.99 2011 9.19 Ki=0.65nM // 3ozf.pdf (SSI) +3vfa 1.43 2012 9.19 Ki=0.65nM // 3vfa.pdf (031) +6ays 1.70 2018 9.19 Ki=0.65nM // 6ays.pdf (HT6) +5laq 2.40 2018 9.20 Ki=0.63nM // 5g2b.pdf (6M5) +5upz 1.27 2017 9.20 Ki=0.63nM // 5uov.pdf (8HD) +6dyz 1.62 2019 9.20 Kd=0.63nM // 6dyu.pdf (OS2) +1mh5 2.10 2003 9.21 Kd=0.61nM // 1mh5.pdf (HAL) +1sqa 2.00 2004 9.21 Ki=0.62nM // 1sqa.pdf (UI1) +4xty 1.80 2015 9.21 Kd=0.614nM // 4xtv.pdf (44L) +1d4k 1.85 2000 9.22 Ki=0.6nM // 1d4k.pdf (PI8) +1fcz 1.38 2000 9.22 Kd=0.6nM // 1fcz.pdf (156) +1hpo 2.50 1997 9.22 Ki=0.6nM // 1hpo.pdf (UNI) +1hps 2.30 1994 9.22 Ki=0.6nM // 1hps.pdf (RUN) +1hpv 1.90 1995 9.22 Ki=0.60nM // 1hpv.pdf (478) +1uho 2.50 2004 9.22 Kd=0.6nM // 1uho.pdf (VDN) +1x39 1.80 2005 9.22 Ki=0.6nM // 1x39.pdf (IDE) +1zvx 1.87 2006 9.22 Ki=0.6nM // 1zvx.pdf (FIN) +2cer 2.29 2006 9.22 Ki<=0.6nM // 2cer.pdf (PGI) +2o4l 1.33 2006 9.22 Kd=608pM // 2o4k.pdf (TPV) +3rwp 1.92 2011 9.22 Ki=0.6nM // 3rwp.pdf (ABQ) +4jia 1.85 2013 9.22 Ki=0.6nM // 4ji9.pdf (1K3) +4s1g 2.10 2015 9.22 Ki=0.6nM // 4s1g.pdf (43T) +5eei 1.32 2016 9.22 Ki=0.6nM // 5edu.pdf (SHH) +5i3w 2.15 2016 9.22 Kd=0.6nM // 5i3v.pdf (68L) +6h33 1.58 2018 9.22 Ki=0.6nM // 6h2z.pdf (FKQ) +6n7b 1.81 2019 9.22 Ki=0.6nM // 6n7b.pdf (KEY) +4xu2 1.85 2015 9.23 Kd=0.592nM // 4xtv.pdf (44Q) +4dv8 1.63 2012 9.24 Ki=0.58nM // 4dv8.pdf (0LX) +5llp 1.48 2017 9.24 Kd=0.58nM // 5llc.pdf (6Z9) +3zlr 2.03 2013 9.26 Kd=0.55nM // 3zk6.pdf (X0B) +1sdt 1.30 2004 9.27 Ki=540pM // 1sdt.pdf (MK1) +2xab 1.90 2010 9.27 Kd=0.54nM // 2xab.pdf (VHD) +3b65 1.80 2008 9.27 Ki=0.54nM // 3b5r.pdf (3B6) +3nzk 1.80 2011 9.27 Ki=0.54nM // 3nzk.pdf (C90) +4xtv 1.45 2015 9.27 Kd=0.54nM // 4xtv.pdf (44K) +1xow 1.80 2004 9.28 Kd=0.52nM // 1xow.pdf (R18) +3kdc 2.20 2010 9.28 Kd=0.52nM // 3kdb.pdf (JZP) +3p8n 1.90 2011 9.28 Ki=0.53nM // 3p8n.pdf (L4T) +3rux 1.70 2011 9.28 Kd=0.53nM // 3rux.pdf (BS5) +3vhd 1.52 2012 9.28 Kd=0.52nM // 3vha.pdf (VHE) +4asd 2.03 2012 9.28 Ki=0.52nM // 4ag8.pdf (BAX) +2ayr 1.90 2005 9.29 Ki=0.51nM // 2ayr.pdf (L4G) +5kqy 1.65 2016 9.29 Ki=0.51nM // 5kqx.pdf (017) +2yxj 2.20 2007 9.30 Ki=0.5nM // 2yxj.pdf (N3C) +3fv1 1.50 2010 9.30 Ki=0.5nM // 2zns.pdf (DYH) +3nu6 1.16 2010 9.30 Ki=0.5nM // 3nu3.pdf (478) +4crf 2.30 2015 9.30 Ki=0.5nM // 4cr5.pdf (R9B) +4er2 2.00 1991 9.30 Ki=0.5nM // 4er2.pdf (6-mer) +4qge 2.00 2014 9.30 Ki=0.5nM // 4qge.pdf (35O) +5anv 1.16 2016 9.30 Kd=0.0005uM // 5ans.pdf (RGJ) +6h2z 1.94 2018 9.30 Ki=0.5nM // 6h2z.pdf (FKE) +6h34 1.55 2018 9.30 Ki=0.5nM // 6h2z.pdf (FKK) +6hza 1.90 2019 9.30 Ki=0.504nM // 6hlb.pdf (5-mer) +6orr 2.25 2019 9.30 Ki=0.5nM // 6orr.pdf (N37) +6udu 1.75 2019 9.30 Ki=0.5nM // 6ud2.pdf (Q4Y) +1bn4 2.10 1999 9.31 Kd=0.49nM // 1bn4.pdf (AL9) +3rdq 1.60 2011 9.31 Kd=0.49nM // 3rdo.pdf (DTB) +2aqu 2.00 2006 9.32 Ki=0.48nM // 2aqu.pdf (DR7) +3wha 1.30 2014 9.32 Kd=0.48nM // 3wha.pdf (WHA) +5jfp 1.49 2016 9.32 Ki=0.48nM // 5jfp.pdf (6KK) +1bn1 2.10 1999 9.34 Kd=0.46nM // 1bn1.pdf (AL5) +3vf5 1.25 2012 9.34 Ki=0.46nM // 3vf5.pdf (031) +6o0m 1.75 2019 9.34 Ki=0.46nM // 6o0k.pdf (LBM) +2e27 1.70 2007 9.35 Kd=0.45nM // 2e27.pdf (AB0) +6h36 1.85 2018 9.35 Ki=0.45nM // 6h2z.pdf (FKE) +2p95 2.20 2007 9.37 Ki=0.43nM // 2p93.pdf (ME5) +3nuj 1.50 2010 9.39 Ki=0.41nM // 3nu3.pdf (478) +4ca5 1.85 2013 9.39 Ki=0.41nM // 4ca5.pdf (3EF) +1ebz 2.01 2002 9.40 Ki=0.40nM // 1ebz.pdf (BEC) +1fkf 1.70 1991 9.40 Kd=0.4nM // 1fkf.pdf (FK5) +1ksn 2.10 2002 9.40 Ki=0.4nM // 1ksn.pdf (FXV) +1met 1.90 1998 9.40 Ki=0.4nM // 1met.pdf (DMP) +1pme 2.00 1999 9.40 Ki=0.4nM // 1pme.pdf (SB2) +2o4r 1.98 2007 9.40 Ki=0.4nM // 2o4j.pdf (VD5) +2w26 2.08 2008 9.40 Ki=0.4nM // 2w26.pdf (RIV) +4a4q 1.80 2012 9.40 Ki=0.4nM // 4a4q.pdf (UX9) +4erf 2.00 2012 9.40 Kd=0.4nM // 4ere.pdf (0R3) +4qac 2.10 2014 9.40 Kd=0.4nM // 4qaa.pdf (KK3) +5anu 1.80 2016 9.40 Kd=0.0004uM // 5ans.pdf (58T) +5i3y 2.15 2016 9.40 Kd=0.4nM // 5i3v.pdf (68K) +5llo 1.60 2017 9.40 Kd=0.4nM // 5llc.pdf (5EF) +6got 1.56 2018 9.40 Ki=0.4nM // 6got.pdf (F6W) +3ekv 1.75 2009 9.41 Kd=0.39nM // 3ekp.pdf (478) +3ekx 1.97 2009 9.41 Kd=0.39nM // 3ekp.pdf (1UN) +5jop 1.75 2017 9.41 Kd=0.39nM // 5jop.pdf (4-mer) +1hsh 1.90 1996 9.42 Ki=0.38nM // 1hsh.pdf (MK1) +3bgs 2.10 2008 9.42 Ki=380pM // 2q7o.pdf (DIH) +3rbu 1.60 2012 9.43 Ki=370pM // 3rbu.pdf (G88) +1g1d 2.04 2000 9.44 Kd=0.36nM // 1g1d.pdf (FSB) +4mc9 1.19 2014 9.44 Ki=0.36nM // 4mc9.pdf (23L) +2yki 1.67 2011 9.46 Kd=0.35nM // 2yjw.pdf (YKI) +4b7p 1.70 2013 9.46 Kd=0.346nM // 4b7p.pdf (9UN) +6g2r 2.10 2019 9.46 Kd=0.35nM // 6g2r.pdf (EJK) +1qbs 1.80 1997 9.47 Ki=0.34nM // 1qbs.pdf (DMP) +4wko 1.90 2015 9.47 Ki=0.34nM // 4wkn.pdf (HCE) +1xjd 2.00 2004 9.48 Ki=0.33nM // 1xjd.pdf (STU) +6e7j 1.30 2018 9.48 Ki=0.33nM // 6e7j.pdf (HWY) +1bnq 2.40 1999 9.49 Kd=0.32nM // 1bnq.pdf (AL4) +4xu1 1.70 2015 9.49 Kd=0.324nM // 4xtv.pdf (44O) +5kr1 1.60 2016 9.49 Ki=0.32nM // 5kqx.pdf (017) +4xu3 2.24 2015 9.50 Kd=0.315nM // 4xtv.pdf (44R) +1hvr 1.80 1995 9.51 Ki=0.31nM // 1hvr.pdf (XK2) +1s19 2.10 2004 9.51 Kd=0.31nM // 1s19.pdf (MC9) +2p4s 2.20 2008 9.51 Ki=0.31nM // 2p4s.pdf (DIH) +1m4h 2.10 2002 9.52 Ki=0.3nM // 1m4h.pdf (7-mer) +2ax9 1.65 2005 9.52 Ki=0.3nM // 2ax9.pdf (BHM) +2bys 2.05 2005 9.52 Kd=0.3nM // 2bys.pdf (LOB) +2g94 1.86 2006 9.52 Ki=0.3nM // 2g94.pdf (ZPQ) +2gvj 2.10 2006 9.52 Ki=0.3nM // 2gvj.pdf (DGB) +2hoc 2.10 2006 9.52 Ki=0.3nM // 2hoc.pdf (1CN) +3fv3 1.85 2009 9.52 Ki=0.3nM // 3fv3.pdf (6-mer) +3g0w 1.95 2009 9.52 Ki=0.3nM // 3g0w.pdf (LGB) +3g5k 1.70 2009 9.52 Ki=0.3nM // 3g5k.pdf (BB2) +4ivd 1.93 2013 9.52 Ki=0.3nM // 4iva.pdf (15T) +4ty7 2.09 2014 9.52 Ki=0.3nM // 4ty6.pdf (39F) +5llc 1.10 2017 9.52 Kd=0.3nM // 5llc.pdf (V26) +6cjr 1.80 2019 9.52 Ki=0.30nM // 6cjj.pdf (E0G) +6n7d 1.78 2019 9.52 Kd=0.3nM // 6n7d.pdf (KF4) +1g52 1.80 2000 9.54 Kd=0.29nM // 1g52.pdf (F2B) +2pog 1.84 2007 9.54 Ki=0.29nM // 2pog.pdf (WST) +3ppm 1.78 2011 9.54 Ki=0.29nM // 3ppm.pdf (JG1) +1dmp 2.00 1997 9.55 Ki=0.28nM // 1dmp.pdf (DMQ) +1ws1 2.00 2005 9.55 Ki=0.28nM // 1ws1.pdf (BB2) +4gr0 1.50 2013 9.55 Ki=0.28nM // 4gql.pdf (R4B) +4wkp 1.58 2015 9.55 Ki=0.28nM // 4wkn.pdf (3QA) +1i37 2.00 2001 9.57 Ki=0.27nM // 1i37.pdf (DHT) +1o86 2.00 2003 9.57 Ki=0.27nM // 1o86.pdf (LPR) +2z4o 1.60 2008 9.57 Ki=0.27nM // 2qci.pdf (065) +4ax9 1.90 2012 9.57 Ki=0.27nM // 4ax9.pdf (N5N) +4gql 1.15 2013 9.59 Ki=0.26nM // 4gql.pdf (R47) +4mc6 1.31 2014 9.59 Ki=0.26nM // 4mc6.pdf (23K) +5cjf 1.83 2015 9.59 Ki=0.26nM // 5cjf.pdf (520) +4gqp 2.00 2013 9.60 Kd=0.25nM // 4gqp.pdf (B40) +1if8 1.94 2001 9.64 Kd=230pM // 1if8.pdf (SBS) +2zx8 2.33 2009 9.64 Ki=231.4pM // 2zwz.pdf (ZX8) +3el1 1.70 2009 9.64 Kd=0.23nM // 3ekp.pdf (DR7) +3s54 1.42 2012 9.64 Ki=0.23nM // 3s43.pdf (017) +4b7r 1.90 2012 9.64 Ki=0.23nM // 4b7j.pdf (G39) +5dh5 2.00 2016 9.64 Ki=0.23nM // 5dh4.pdf (5AY) +3pe1 1.60 2011 9.65 Ki=0.223nM // 3pe1.pdf (3NG) +3dp9 2.30 2009 9.68 Kd=208pM // 3dp9.pdf (BIG) +4zip 1.11 2015 9.68 Ki=0.21nM // 4zip.pdf (G64) +6n78 1.83 2019 9.68 Ki=0.21nM // 6n78.pdf (KEP) +6n79 2.27 2019 9.68 Ki=0.21nM // 6n79.pdf (KES) +1bnu 2.15 1999 9.70 Kd=0.20nM // 1bnu.pdf (AL3) +1df8 1.51 2000 9.70 Kd=0.20nM // 1df8.pdf (BTN) +1eby 2.29 2002 9.70 Ki=0.20nM // 1eby.pdf (BEB) +1fkb 1.70 1993 9.70 Kd=0.2nM // 1fkb.pdf (RAP) +1mrw 2.00 2003 9.70 Kd=0.2nM // 1mrw.pdf (K57) +2vh6 1.95 2008 9.70 Ki=0.2nM // 2vh6.pdf (GSV) +3sm2 1.75 2011 9.70 Ki=0.2nM // 3slz.pdf (478) +4cd0 2.23 2014 9.70 Ki=0.2nM // 4ccb.pdf (AWJ) +4fk6 2.20 2012 9.70 Ki=0.2nM // 4fk6.pdf (0UJ) +5dxt 2.25 2016 9.70 Ki=0.2nM // 5dxh.pdf (5H5) +5sz4 1.60 2016 9.70 Ki=0.2nM // 5sz0.pdf (72D) +5sz7 1.78 2016 9.70 Ki=0.2nM // 5sz0.pdf (72H) +6cjs 1.90 2019 9.70 Ki=0.20nM // 6cjj.pdf (2GJ) +6oja 1.55 2019 9.70 Kd=0.2nM // 6dzx.pdf (MET) +4crl 2.40 2015 9.71 Kd=195pM // 4crl.pdf (C1I) +1z6e 1.80 2006 9.72 Ki=0.19nM // 1z6e.pdf (IK8) +3fuc 1.45 2009 9.72 Kd=190pM // 3fuc.pdf (9D9&9DG) +4wkn 2.00 2015 9.72 Ki=0.19nM // 4wkn.pdf (TDI) +1nh0 1.03 2004 9.74 Ki=0.18nM // 1nh0.pdf (5-mer) +3dk1 1.07 2009 9.74 Ki=0.18nM // 3dk1.pdf (G05) +3p3g 1.65 2011 9.74 Ki=180pM // 3p3c.pdf (3P3) +5izf 2.10 2016 9.74 Kd=0.18nM // 5izf.pdf (6-mer) +3pe2 1.90 2011 9.76 Ki=0.175nM // 3pe1.pdf (E1B) +4yhm 2.16 2016 9.76 Kd=173pM // 4yhi.pdf (4CC) +3ggu 1.80 2009 9.77 Ki=170pM // 3ggt.pdf (017) +456c 2.40 1999 9.77 Ki=0.17nM // 456c.pdf (CBP) +6fs0 2.25 2018 9.77 Kd=0.00017uM // 6fs0.pdf (E4W) +4x24 1.50 2015 9.78 Ki=166pM // 4wkb.pdf (TDI) +1bnt 2.15 1999 9.80 Kd=0.16nM // 1bnt.pdf (AL2) +3lxk 2.00 2010 9.80 Kd=0.16nM // 3lxk.pdf (MI1) +3nuo 1.35 2010 9.80 Ki=0.16nM // 3nu3.pdf (478) +6ixd 1.00 2019 9.80 Ki=0.16nM // 6ixd.pdf (B0F) +1pvn 2.00 2003 9.82 Ki=0.15nM // 1pvn.pdf (MZP) +3m36 2.15 2010 9.82 Ki=0.15nM // 3m35.pdf (M35) +3nu3 1.02 2010 9.82 Ki=0.15nM // 3nu3.pdf (478) +4eb8 2.30 2013 9.82 Ki=151pM // 4ear.pdf (IM5) +4xtz 1.90 2015 9.82 Kd=0.153nM // 4xtv.pdf (594) +4zo5 2.50 2015 9.82 Ki=0.15nM // 4zo5.pdf (4Q0) +2xef 1.59 2010 9.84 Ki=0.145nM // 2xef.pdf (AR8) +6dh8 1.95 2018 9.84 Ki=146.2pM // 6dgx.pdf (A60) +2std 2.10 1999 9.85 Ki=0.14nM // 2std.pdf (CRP) +3kdb 1.66 2010 9.85 Kd=0.14nM // 3kdb.pdf (006) +3rdo 1.40 2011 9.85 Kd=0.14nM // 3rdo.pdf (BTN) +6oqd 1.48 2019 9.85 Ki=0.14nM // 6o6f.pdf (N0M) +6dh7 2.00 2018 9.88 Ki=131.3pM // 6dgx.pdf (K13) +1bn3 2.20 1999 9.89 Kd=0.13nM // 1bn3.pdf (AL6) +1e66 2.10 2001 9.89 Ki=0.13nM // 1e66.pdf (HUX) +2drc 1.90 1994 9.89 Kd=0.13nM // 2drc.pdf (MTX) +1hxb 2.30 1997 9.92 Ki=0.12nM // 1hxb.pdf (ROC) +1zsf 1.98 2006 9.92 Ki=0.12nM // 1zsf.pdf (0ZS) +2vnp 2.19 2008 9.92 Ki=0.12nM // 2vnp.pdf (DED) +3ies 2.00 2010 9.92 Kd=120pM // 3ies.pdf (M24) +3rlb 2.00 2011 9.92 Kd=120pM // 3rlb.pdf (VIB) +6dh6 1.97 2018 9.93 Ki=117.2pM // 6dgx.pdf (017) +1hvl 1.80 1994 9.95 Ki=112pM // 1hvl.pdf (A76) +1bv9 2.00 1998 9.96 Ki=0.11nM // 1bv9.pdf (XV6) +1fjs 1.92 2000 9.96 Ki=0.11nM // 1fjs.pdf (Z34) +2xmy 1.90 2010 9.96 Ki=0.11nM // 2xmy.pdf (CDK) +4m8y 2.22 2014 9.96 Ki=0.11nM // 4m8x.pdf (KGQ) +6o0p 1.80 2019 9.96 Ki=0.11nM // 6o0k.pdf (LBM) +1bnn 2.30 1999 10.00 Kd=0.10nM // 1bnn.pdf (AL1) +1bxo 0.95 1998 10.00 Ki=0.10nM // 1bxo.pdf (PP7) +1d4h 1.81 2002 10.00 Ki=0.10nM // 1d4h.pdf (BEH) +1ec2 2.00 2002 10.00 Ki=0.10nM // 1ec2.pdf (BEJ) +1flr 1.85 1995 10.00 Kd=0.1nM // 1flr.pdf (FLU) +1gar 1.96 1995 10.00 Ki=100pM // 1gar.pdf (U89) +1igj 2.50 1993 10.00 Kd=0.1nM // 1igj.pdf (DGX) +1rjk 1.99 2004 10.00 Ki=0.1nM // 1rjk.pdf (VDZ) +3h5b 1.29 2009 10.00 Ki=0.099nM // 3h5b.pdf (031) +4ivc 2.35 2013 10.00 Ki=0.1nM // 4iva.pdf (1J6) +4lhv 1.95 2013 10.00 Kd=0.1nM // 4lhv.pdf (GDP) +4twp 2.40 2015 10.00 Ki=100pM // 4twp.pdf (AXI) +6e23 1.66 2019 10.00 Kd=0.1nM // 6dy7.pdf (HLJ) +6udi 1.94 2019 10.00 Ki=0.10nM // 6ud2.pdf (Q4S) +6udt 1.50 2019 10.00 Ki=0.1nM // 6ud2.pdf (Q4V) +3mxe 1.85 2010 10.01 Ki=0.097nM // 3mxd.pdf (K54) +1n4k 2.20 2002 10.05 Kd=0.09nM // 1n4k.pdf (I3P) +1nm6 1.80 2003 10.05 Ki=0.09nM // 1nm6.pdf (L86) +4rfm 2.10 2015 10.05 Ki=90pM // 4rfm.pdf (3P6) +3lzu 1.76 2010 10.06 Kd=0.087nM // 3lzs.pdf (017) +1sdu 1.25 2004 10.07 Ki=86pM // 1sdu.pdf (MK1) +1sr7 1.46 2004 10.10 Kd=0.08nM // 1sr7.pdf (MOF) +2o4j 1.74 2007 10.10 Ki=0.08nM // 2o4j.pdf (VD4) +2p16 2.30 2007 10.10 Ki=0.08nM // 2p16.pdf (GG2) +1y6r 2.20 2005 10.11 Ki=77pM // 1y6r.pdf (MTM) +6chp 1.94 2018 10.12 Kd=0.075nM // 6chl.pdf (F0Y) +5v82 1.89 2017 10.15 Ki=0.07nM // 5v82.pdf (96Y) +4f3k 1.85 2013 10.16 Ki=69.0pM // 4f1w.pdf (HCE) +3ps1 1.85 2011 10.17 Ki=67pM // 3ps1.pdf (ZH2) +3u8n 2.35 2011 10.17 Ki=0.067nM // 3u8j.pdf (09S) +4tmn 1.70 1989 10.17 Ki=0.068nM // 4tmn.pdf (0PK) +5llh 1.90 2017 10.17 Kd=0.067nM // 5llc.pdf (V49) +6nzv 1.55 2019 10.17 Ki=0.067nM // 6nzt.pdf (L9J) +4ggz 1.75 2013 10.18 Kd=0.066nM // 4ggz.pdf (BTN) +5etj 2.30 2016 10.18 Ki=66pM // 5etj.pdf (IM5) +1ie9 1.40 2001 10.19 Kd=0.065nM // 1ie9.pdf (VDX) +2qi3 1.95 2008 10.20 Ki=0.063nM // 2qhy.pdf (MZ5) +4m8x 2.05 2014 10.20 Ki=0.063nM // 4m8x.pdf (KGQ) +2qi7 1.85 2008 10.21 Ki=0.062nM // 2qhy.pdf (MZ9) +5dyo 2.36 2016 10.21 Kd=61pM // 5dyo.pdf (FLU) +6ud2 1.70 2019 10.21 Ki=0.062nM // 6ud2.pdf (Q4D) +5lle 1.90 2017 10.22 Kd=0.060nM // 5llc.pdf (V51) +3t3c 2.10 2012 10.23 Ki=59pM // 3t3c.pdf (017) +1qbu 1.80 1997 10.24 Ki=0.058nM // 1qbu.pdf (846) +5b25 1.90 2016 10.24 Ki=0.058nM // 5b25.pdf (4QJ) +1rr6 2.50 2005 10.25 Kd=56pM // 1rr6.pdf (IMH) +6dyu 1.60 2019 10.26 Kd=0.055nM // 6dyu.pdf (OS2) +6udv 1.35 2019 10.29 Ki=0.051nM // 6ud2.pdf (Q51) +1bv7 2.00 1998 10.30 Ki=0.05nM // 1bv7.pdf (XV6) +1c70 2.50 2000 10.30 Ki=0.05nM // 1c70.pdf (L75) +1hvs 2.25 1995 10.30 Ki=50pM // 1hvs.pdf (A77) +2p15 1.94 2007 10.30 Kd=50pM // 2p15.pdf (EZT) +5nea 1.30 2017 10.30 Ki=0.05nM // 5nea.pdf (8V8) +6oqb 1.60 2019 10.30 Ki=0.05nM // 6o6f.pdf (N0J) +4djq 1.40 2012 10.32 Ki=0.048nM // 4djo.pdf (M86) +5h8g 2.00 2016 10.32 Kd=48.2pM // 5h8b.pdf (5Y4) +4std 2.15 1999 10.33 Ki=47pM // 4std.pdf (BFS) +3i6o 1.17 2009 10.35 Ki=45pM // 3i6o.pdf (GR6) +4ngm 1.84 2014 10.35 Ki=0.0449nM // 4ngm.pdf (JB7) +4q1y 1.50 2015 10.35 Ki=45pM // 4q1w.pdf (017) +4lvt 2.05 2013 10.36 Ki=44pM // 4lvt.pdf (1XJ) +1c4u 2.10 2000 10.37 Ki=0.043nM // 1c4u.pdf (IH1) +4ynb 2.00 2015 10.37 Ki=0.043nM // 4wkn.pdf (4EH) +1kzk 1.09 2002 10.39 Ki=41pM // 1kzk.pdf (JE2) +5d3c 1.31 2016 10.40 Kd=40pM // 5cxa.pdf (56O) +6oqc 1.80 2019 10.40 Ki=0.04nM // 6o6f.pdf (N0S) +4wt2 1.42 2014 10.42 Kd=38pM // 4wt2.pdf (3UD) +2qi4 1.80 2008 10.44 Ki=0.036nM // 2qhy.pdf (MZ6) +4ffs 1.90 2012 10.44 Kd=36pM // 4ffs.pdf (BIG) +6dyw 1.45 2019 10.44 Kd=0.036nM // 6dyu.pdf (OS5) +2o4k 1.60 2006 10.46 Kd=35pM // 2o4k.pdf (DR7) +6eqx 1.99 2018 10.47 Ki=33.7pM // 6eqv.pdf (6-mer) +1msm 2.00 2003 10.48 Kd=33pM // 1msm.pdf (JE2) +5ehq 2.50 2016 10.48 Ki=33pM // 5ehn.pdf (5O2) +2zx7 2.48 2009 10.49 Ki=32.2pM // 2zwz.pdf (ZX7) +5std 1.95 1999 10.49 Ki=32pM // 5std.pdf (UNN) +6dj1 1.26 2018 10.51 Ki=0.031nM // 6dif.pdf (AB1) +1b8n 2.00 1999 10.52 Ki=30pM // 1b8n.pdf (IMG) +1if7 1.98 2001 10.52 Kd=30pM // 1if7.pdf (SBR) +1n46 2.20 2003 10.52 Ki=0.03nM // 1n46.pdf (PFA) +2f81 1.25 2006 10.52 Ki=0.03nM // 2f81.pdf (017) +4yo8 2.10 2015 10.52 Ki=0.030nM // 4wkn.pdf (4EZ) +6ne5 1.85 2019 10.52 Ki=0.03nM // 6ne5.pdf (KJP) +6no9 1.71 2019 10.52 Ki=0.03nM // 6no9.pdf (KUV) +1g2o 1.75 2001 10.55 Ki=28pM // 1g2o.pdf (IMH) +4djp 1.40 2012 10.55 Ki=0.028nM // 4djo.pdf (M73) +6b4n 1.30 2017 10.55 Ki=27.9pM // 6b4n.pdf (G53) +6dyy 1.61 2019 10.55 Kd=0.028nM // 6dyu.pdf (OS6) +1qbr 1.80 1997 10.57 Ki=0.027nM // 1qbr.pdf (XV6) +2qi6 1.85 2008 10.57 Ki=0.027nM // 2qhy.pdf (MZ8) +4xtx 2.30 2015 10.57 Kd=0.027nM // 4xtv.pdf (590) +6dh1 1.97 2018 10.58 Ki=26.1pM // 6dgx.pdf (K13) +3djk 1.00 2008 10.59 Ki=26pM // 3djk.pdf (G55) +3ekt 1.97 2009 10.59 Kd=26pM // 3ekp.pdf (017) +6dyv 1.62 2019 10.59 Kd=0.026nM // 6dyu.pdf (OS3) +2zx6 2.42 2009 10.60 Ki=25.1pM // 2zwz.pdf (ZX6) +5uov 1.33 2017 10.60 Ki=0.025nM // 5uov.pdf (8FP) +1qbt 2.10 1997 10.62 Ki=0.024nM // 1qbt.pdf (146) +2xei 1.69 2010 10.62 Ki=0.024nM // 2xef.pdf (ARK) +4lch 1.60 2013 10.62 Ki=24pM // 4lcf.pdf (1WN) +1b8o 1.50 1999 10.64 Ki=23pM // 1b8o.pdf (IMH) +6eqw 1.99 2018 10.65 Ki=22.4pM // 6eqv.pdf (5-mer) +1dif 1.70 1996 10.66 Ki=22pM // 1dif.pdf (A85) +3cs7 2.20 2008 10.68 Ki=21pM // 3cs7.pdf (LG0) +2pk5 1.90 2007 10.70 Kd=20pM // 2pk5.pdf (075) +2xeg 1.59 2010 10.70 Ki=0.020nM // 2xef.pdf (CI9) +3myg 2.40 2010 10.70 Kd=0.02nM // 3myg.pdf (EML) +3o9a 1.90 2011 10.70 Ki=20pM // 3o99.pdf (K14) +4agc 2.00 2012 10.70 Ki=0.020nM // 4ag8.pdf (AXI) +5nee 1.70 2017 10.70 Ki=0.02nM // 5nea.pdf (8V5) +5alb 2.16 2015 10.71 Kd=19.6pM // 5alb.pdf (TIQ) +3o9d 1.85 2011 10.72 Ki=19pM // 3o99.pdf (K19) +6dif 1.20 2018 10.72 Ki=0.019nM // 6dif.pdf (TPV) +7std 1.80 1999 10.72 Ki=19pM // 7std.pdf (CRP) +4yho 1.82 2016 10.74 Kd=18pM // 4yhi.pdf (4CC) +6o0k 1.62 2019 10.74 Ki=0.018nM // 6o0k.pdf (LBM) +4gid 2.00 2012 10.77 Ki=0.017nM // 4gid.pdf (0GH) +4omc 2.30 2014 10.78 Ki=16.7pM // 4omc.pdf (5-mer) +3gi4 1.85 2010 10.80 Ki=16pM // 3gi4.pdf (K60) +4hla 1.95 2013 10.80 Ki=16pM // 4hla.pdf (017) +5c1m 2.10 2015 10.80 Ki=16pM // 5c1m.pdf (4VO) +1hxw 1.80 1998 10.82 Ki=15pM // 1hxw.pdf (RIT) +3o99 1.95 2011 10.82 Ki=15pM // 3o99.pdf (K13) +5wlo 1.27 2017 10.82 Ki=0.015nM // 5wlo.pdf (GR7) +6h5x 1.80 2018 10.82 Ki=0.015nM // 6h5w.pdf (FT8) +2qi5 1.85 2008 10.85 Ki=0.014nM // 2qhy.pdf (MZ7) +3i7e 1.70 2009 10.85 Ki=14pM // 3i6o.pdf (DJR) +5ult 1.53 2017 10.85 Ki=0.014nM // 5ult.pdf (8FM) +2pk6 1.45 2007 10.89 Kd=13pM // 2pk5.pdf (O33) +6dh2 1.98 2018 10.89 Ki=12.8pM // 6dgx.pdf (A60) +4i8w 1.96 2013 10.90 Ki=12.7pM // 4hla.pdf (G07) +1hvi 1.80 1994 10.92 Ki=12pM // 1hvi.pdf (A77) +3utu 1.55 2012 10.92 Ki=0.012nM // 3utu.pdf (1TS) +6cdl 1.25 2018 10.92 Ki=0.012nM // 6cdj.pdf (GR5) +1hvk 1.80 1994 10.96 Ki=11pM // 1hvk.pdf (A79) +1m7y 1.60 2002 10.96 Kd=0.011nM // 1m7y.pdf (PPG) +3lzs 1.95 2010 10.96 Kd=0.0109nM // 3lzs.pdf (017) +4ase 1.83 2012 11.00 Ki=0.01nM // 4ag8.pdf (AV9) +4kb9 1.29 2013 11.00 Ki=0.01nM // 4kb9.pdf (G79) +5bs4 1.29 2015 11.00 Kd=0.0099nM // 5bry.pdf (4UX) +1q84 2.45 2004 11.05 Ki=8900fM // 1q84.pdf (TZ4) +4i8z 1.75 2013 11.05 Ki=8.9pM // 4hla.pdf (G08) +5dgw 1.62 2015 11.05 Ki=0.009nM // 5dgu.pdf (5B5) +1x1z 1.45 2005 11.06 Ki=8.8pM // 1x1z.pdf (BMP) +3k8o 2.40 2010 11.07 Kd=8.6pM // 3k8o.pdf (229) +5c2h 2.09 2015 11.09 Ki=8.2pM // 5c1w.pdf (4XU) +1d4y 1.97 1999 11.10 Ki=0.008nM // 1d4y.pdf (TPV) +3std 1.65 1999 11.11 Ki=7.7pM // 3std.pdf (MQ0) +5llg 1.12 2017 11.13 Kd=0.0074nM // 5llc.pdf (VD9) +1mq6 2.10 2003 11.15 Ki=7pM // 1mq6.pdf (XLD) +4q1x 1.90 2015 11.15 Ki=7pM // 4q1w.pdf (017) +2i4v 1.50 2007 11.20 Ki=6.3pM // 2i4d.pdf (DJR) +5h8e 2.15 2016 11.20 Kd=6.33pM // 5h8b.pdf (5Y3) +3gi5 1.80 2010 11.22 Ki=6pM // 3gi4.pdf (K62) +3gi6 1.84 2010 11.22 Ki=6pM // 3gi4.pdf (D78) +5dwr 2.00 2015 11.22 Ki=6pM // 5dwr.pdf (5H7) +3ok9 1.27 2010 11.23 Ki=5.9pM // 3ok9.pdf (G52) +4u8w 1.30 2014 11.24 Ki=5.8pM // 4u8w.pdf (G10) +1hpx 2.00 1996 11.26 Ki=5.5pM // 1hpx.pdf (KNI) +4ryd 2.15 2015 11.26 Ki=5.5pM // 4ryd.pdf (5-mer) +3k8q 2.50 2010 11.28 Kd=5.2pM // 3k8q.pdf (22A) +6mqe 2.46 2019 11.29 Kd=0.0051nM // 6mqc.pdf (8-mer) +1pro 1.80 1996 11.30 Ki=5pM // 1pro.pdf (A88) +2q5k 1.95 2007 11.30 Ki=5pM // 2q54.pdf (AB1) +2xpk 2.40 2011 11.30 Ki=0.005nM // 2xpk.pdf (Z0M) +3o9e 1.50 2011 11.30 Ki=5pM // 3o99.pdf (A60) +3st5 1.45 2011 11.30 Ki=5pM // 3st5.pdf (G89) +4f2w 2.00 2013 11.30 Ki=5.0pM // 4f1w.pdf (TDI) +4gbd 1.98 2013 11.32 Ki=0.0048nM // 4gbd.pdf (MCF) +2x00 2.40 2010 11.33 Kd=4.7pM // 2wzy.pdf (GYN) +2j62 2.26 2007 11.34 Ki=4.6pM // 2j62.pdf (GSZ) +2hb3 1.35 2006 11.35 Ki=4.5pM // 2hb3.pdf (GRL) +5dgu 1.22 2015 11.35 Ki=0.0045nM // 5dgu.pdf (5B7) +1hvj 2.00 1994 11.40 Ki=4pM // 1hvj.pdf (A78) +2i0a 1.80 2006 11.40 Ki=4pM // 2i0a.pdf (MUI) +1lyb 2.50 1994 11.42 Ki=3.8pM // 1lyb.pdf (6-mer) +5drr 1.59 2016 11.46 Ki=3.5pM // 5dro.pdf (5EN) +4djo 1.78 2012 11.52 Ki=3pM // 4djo.pdf (MK5) +4djr 1.55 2012 11.52 Ki=0.003nM // 4djo.pdf (0KJ) +5izj 1.85 2016 11.52 Kd=0.003nM // 5izf.pdf (4-mer) +6cpa 2.00 1991 11.52 Ki=3pM // 6cpa.pdf (ZAF) +3qaa 1.40 2011 11.54 Ki=2.9pM // 3qaa.pdf (G04) +2i4u 1.50 2007 11.57 Ki=2.7pM // 2i4d.pdf (DJR) +4ll3 1.95 2014 11.57 Kd=2.7pM // 3ttp.pdf (017) +4wkb 1.37 2015 11.57 Ki=2.7pM // 4wkb.pdf (TDI) +2i4w 1.55 2007 11.59 Ki=2.6pM // 2i4d.pdf (KGQ) +2i4d 1.50 2007 11.68 Ki=2.1pM // 2i4d.pdf (QFI) +4jn2 1.71 2013 11.68 Kd=2.1pM // 4jn1.pdf (4CC) +1y6q 2.20 2005 11.70 Ki=2pM // 1y6q.pdf (TDI) +4q1w 1.85 2015 11.70 Ki=2pM // 4q1w.pdf (017) +6cdj 1.13 2018 11.70 Ki=0.002nM // 6cdj.pdf (GR8) +2i4x 1.55 2007 11.72 Ki=1.9pM // 2i4d.pdf (KGQ) +4dfg 1.23 2012 11.74 Ki=1.8pM // 4dfg.pdf (0JV) +1duv 1.70 2000 11.80 Kd=1.6pM // 1duv.pdf (PSQ) +3o9i 1.45 2011 11.82 Ki=1.5pM // 3o99.pdf (A61) +4f3c 1.93 2013 11.82 Ki=1.5pM // 4f1w.pdf (BIG) +5bry 1.34 2015 11.82 Ki=0.0015nM // 5bry.pdf (4UY) +1sl3 1.81 2004 11.85 Ki=1.4pM // 1sl3.pdf (170) +1ctu 2.30 1995 11.92 Ki=1.2pM // 1ctu.pdf (ZEB) +6e9a 1.22 2018 11.92 Ki=0.0012nM // 6e7j.pdf (J0S) diff --git a/UltraFlow/data/chembl/P49841/P49841_valid_chains.pdb b/UltraFlow/data/chembl/P49841/P49841_valid_chains.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f34d7c2346720c2ad58ab3657ee5daacc7d47504 --- /dev/null +++ b/UltraFlow/data/chembl/P49841/P49841_valid_chains.pdb @@ -0,0 +1,5507 @@ +REMARK AtomGroup P49841_valid_chains +ATOM 1 N LYS A 36 99.482 22.747 -32.232 1.00 69.46 N +ATOM 2 HN1 LYS A 36 100.136 22.252 -32.872 1.00 0.00 H +ATOM 3 HN2 LYS A 36 99.674 23.769 -32.260 1.00 0.00 H +ATOM 4 HN3 LYS A 36 99.612 22.395 -31.262 1.00 0.00 H +ATOM 5 CA LYS A 36 98.077 22.495 -32.667 1.00 69.47 C +ATOM 6 HA LYS A 36 97.965 22.905 -33.670 1.00 0.00 H +ATOM 7 C LYS A 36 97.064 23.200 -31.761 1.00 69.00 C +ATOM 8 O LYS A 36 97.436 23.804 -30.749 1.00 69.43 O +ATOM 9 CB LYS A 36 97.796 20.986 -32.696 1.00 69.71 C +ATOM 10 HB1 LYS A 36 98.479 20.504 -33.395 1.00 0.00 H +ATOM 11 HB2 LYS A 36 97.942 20.571 -31.699 1.00 0.00 H +ATOM 12 N VAL A 37 95.793 23.145 -32.156 1.00 67.90 N +ATOM 13 H VAL A 37 95.584 22.846 -33.130 1.00 0.00 H +ATOM 14 CA VAL A 37 94.683 23.488 -31.273 1.00 66.88 C +ATOM 15 HA VAL A 37 95.025 24.182 -30.505 1.00 0.00 H +ATOM 16 C VAL A 37 94.185 22.179 -30.663 1.00 66.05 C +ATOM 17 O VAL A 37 93.696 21.293 -31.376 1.00 66.10 O +ATOM 18 CB VAL A 37 93.531 24.226 -32.018 1.00 66.95 C +ATOM 19 HB VAL A 37 93.325 23.670 -32.933 1.00 0.00 H +ATOM 20 CG1 VAL A 37 92.256 24.257 -31.175 1.00 67.11 C +ATOM 21 1HG1 VAL A 37 91.936 23.236 -30.964 1.00 0.00 H +ATOM 22 2HG1 VAL A 37 92.454 24.778 -30.238 1.00 0.00 H +ATOM 23 3HG1 VAL A 37 91.472 24.779 -31.724 1.00 0.00 H +ATOM 24 CG2 VAL A 37 93.945 25.644 -32.388 1.00 66.79 C +ATOM 25 1HG2 VAL A 37 94.189 26.198 -31.482 1.00 0.00 H +ATOM 26 2HG2 VAL A 37 94.818 25.608 -33.039 1.00 0.00 H +ATOM 27 3HG2 VAL A 37 93.123 26.137 -32.907 1.00 0.00 H +ATOM 28 N THR A 38 94.338 22.053 -29.347 1.00 64.68 N +ATOM 29 H THR A 38 94.788 22.824 -28.813 1.00 0.00 H +ATOM 30 CA THR A 38 93.891 20.863 -28.635 1.00 63.03 C +ATOM 31 HA THR A 38 93.840 20.041 -29.348 1.00 0.00 H +ATOM 32 C THR A 38 92.511 21.108 -28.045 1.00 61.49 C +ATOM 33 O THR A 38 92.295 22.098 -27.344 1.00 61.74 O +ATOM 34 CB THR A 38 94.884 20.449 -27.532 1.00 63.24 C +ATOM 35 HB THR A 38 94.882 21.221 -26.762 1.00 0.00 H +ATOM 36 OG1 THR A 38 96.193 20.309 -28.099 1.00 64.13 O +ATOM 37 HG1 THR A 38 96.831 20.043 -27.391 1.00 0.00 H +ATOM 38 CG2 THR A 38 94.476 19.120 -26.899 1.00 63.26 C +ATOM 39 1HG2 THR A 38 94.467 18.343 -27.663 1.00 0.00 H +ATOM 40 2HG2 THR A 38 95.190 18.856 -26.119 1.00 0.00 H +ATOM 41 3HG2 THR A 38 93.481 19.216 -26.465 1.00 0.00 H +ATOM 42 N THR A 39 91.578 20.212 -28.358 1.00 59.50 N +ATOM 43 H THR A 39 91.816 19.442 -29.015 1.00 0.00 H +ATOM 44 CA THR A 39 90.232 20.280 -27.805 1.00 57.64 C +ATOM 45 HA THR A 39 90.164 21.180 -27.194 1.00 0.00 H +ATOM 46 C THR A 39 89.973 19.062 -26.928 1.00 56.04 C +ATOM 47 O THR A 39 90.218 17.919 -27.330 1.00 55.65 O +ATOM 48 CB THR A 39 89.155 20.412 -28.908 1.00 57.57 C +ATOM 49 HB THR A 39 89.128 19.479 -29.472 1.00 0.00 H +ATOM 50 OG1 THR A 39 89.484 21.511 -29.762 1.00 57.72 O +ATOM 51 HG1 THR A 39 89.516 22.344 -29.228 1.00 0.00 H +ATOM 52 CG2 THR A 39 87.777 20.668 -28.299 1.00 57.77 C +ATOM 53 1HG2 THR A 39 87.802 21.593 -27.723 1.00 0.00 H +ATOM 54 2HG2 THR A 39 87.039 20.754 -29.097 1.00 0.00 H +ATOM 55 3HG2 THR A 39 87.511 19.838 -27.644 1.00 0.00 H +ATOM 56 N VAL A 40 89.497 19.325 -25.716 1.00 54.56 N +ATOM 57 H VAL A 40 89.339 20.316 -25.443 1.00 0.00 H +ATOM 58 CA VAL A 40 89.189 18.275 -24.756 1.00 52.83 C +ATOM 59 HA VAL A 40 89.186 17.330 -25.300 1.00 0.00 H +ATOM 60 C VAL A 40 87.818 18.521 -24.135 1.00 51.63 C +ATOM 61 O VAL A 40 87.262 19.616 -24.241 1.00 50.73 O +ATOM 62 CB VAL A 40 90.270 18.167 -23.627 1.00 53.07 C +ATOM 63 HB VAL A 40 89.907 17.442 -22.899 1.00 0.00 H +ATOM 64 CG1 VAL A 40 91.597 17.648 -24.176 1.00 52.08 C +ATOM 65 1HG1 VAL A 40 91.448 16.659 -24.609 1.00 0.00 H +ATOM 66 2HG1 VAL A 40 91.963 18.330 -24.943 1.00 0.00 H +ATOM 67 3HG1 VAL A 40 92.324 17.585 -23.366 1.00 0.00 H +ATOM 68 CG2 VAL A 40 90.456 19.502 -22.893 1.00 51.65 C +ATOM 69 1HG2 VAL A 40 90.775 20.265 -23.604 1.00 0.00 H +ATOM 70 2HG2 VAL A 40 89.511 19.800 -22.438 1.00 0.00 H +ATOM 71 3HG2 VAL A 40 91.213 19.386 -22.118 1.00 0.00 H +ATOM 72 N VAL A 41 87.274 17.487 -23.504 1.00 51.04 N +ATOM 73 H VAL A 41 87.696 16.543 -23.618 1.00 0.00 H +ATOM 74 CA VAL A 41 86.104 17.643 -22.659 1.00 50.81 C +ATOM 75 HA VAL A 41 85.557 18.545 -22.934 1.00 0.00 H +ATOM 76 C VAL A 41 86.613 17.727 -21.221 1.00 50.25 C +ATOM 77 O VAL A 41 87.243 16.792 -20.722 1.00 49.99 O +ATOM 78 CB VAL A 41 85.089 16.481 -22.838 1.00 51.05 C +ATOM 79 HB VAL A 41 85.560 15.566 -22.479 1.00 0.00 H +ATOM 80 CG1 VAL A 41 83.833 16.746 -22.035 1.00 51.51 C +ATOM 81 1HG1 VAL A 41 84.090 16.833 -20.979 1.00 0.00 H +ATOM 82 2HG1 VAL A 41 83.374 17.674 -22.376 1.00 0.00 H +ATOM 83 3HG1 VAL A 41 83.134 15.921 -22.173 1.00 0.00 H +ATOM 84 CG2 VAL A 41 84.723 16.311 -24.302 1.00 51.47 C +ATOM 85 1HG2 VAL A 41 84.274 17.233 -24.672 1.00 0.00 H +ATOM 86 2HG2 VAL A 41 85.622 16.087 -24.876 1.00 0.00 H +ATOM 87 3HG2 VAL A 41 84.011 15.492 -24.404 1.00 0.00 H +ATOM 88 N ALA A 42 86.351 18.860 -20.574 1.00 49.98 N +ATOM 89 H ALA A 42 85.756 19.577 -21.036 1.00 0.00 H +ATOM 90 CA ALA A 42 86.872 19.128 -19.236 1.00 49.79 C +ATOM 91 HA ALA A 42 87.245 18.185 -18.835 1.00 0.00 H +ATOM 92 C ALA A 42 85.790 19.627 -18.291 1.00 49.67 C +ATOM 93 O ALA A 42 84.877 20.346 -18.695 1.00 49.49 O +ATOM 94 CB ALA A 42 88.015 20.134 -19.308 1.00 50.00 C +ATOM 95 HB1 ALA A 42 88.815 19.730 -19.929 1.00 0.00 H +ATOM 96 HB2 ALA A 42 87.651 21.065 -19.743 1.00 0.00 H +ATOM 97 HB3 ALA A 42 88.394 20.324 -18.304 1.00 0.00 H +ATOM 98 N THR A 43 85.916 19.244 -17.025 1.00 49.85 N +ATOM 99 H THR A 43 86.724 18.642 -16.765 1.00 0.00 H +ATOM 100 CA THR A 43 84.973 19.630 -15.987 1.00 50.38 C +ATOM 101 HA THR A 43 84.015 19.859 -16.454 1.00 0.00 H +ATOM 102 C THR A 43 85.492 20.870 -15.253 1.00 51.74 C +ATOM 103 O THR A 43 86.659 20.905 -14.851 1.00 51.65 O +ATOM 104 CB THR A 43 84.765 18.472 -14.981 1.00 50.03 C +ATOM 105 HB THR A 43 85.687 18.356 -14.412 1.00 0.00 H +ATOM 106 OG1 THR A 43 84.464 17.265 -15.688 1.00 48.65 O +ATOM 107 HG1 THR A 43 84.332 16.528 -15.040 1.00 0.00 H +ATOM 108 CG2 THR A 43 83.639 18.773 -14.017 1.00 49.19 C +ATOM 109 1HG2 THR A 43 82.709 18.894 -14.573 1.00 0.00 H +ATOM 110 2HG2 THR A 43 83.537 17.949 -13.311 1.00 0.00 H +ATOM 111 3HG2 THR A 43 83.862 19.692 -13.475 1.00 0.00 H +ATOM 112 N PRO A 44 84.633 21.898 -15.091 1.00 53.11 N +ATOM 113 CA PRO A 44 84.985 23.075 -14.290 1.00 54.66 C +ATOM 114 HA PRO A 44 85.832 23.622 -14.705 1.00 0.00 H +ATOM 115 C PRO A 44 85.403 22.692 -12.869 1.00 56.06 C +ATOM 116 O PRO A 44 84.706 21.913 -12.209 1.00 55.44 O +ATOM 117 CB PRO A 44 83.680 23.878 -14.262 1.00 54.69 C +ATOM 118 HB1 PRO A 44 83.088 23.622 -13.384 1.00 0.00 H +ATOM 119 HB2 PRO A 44 83.885 24.949 -14.260 1.00 0.00 H +ATOM 120 CG PRO A 44 82.973 23.478 -15.511 1.00 53.45 C +ATOM 121 HG1 PRO A 44 81.899 23.635 -15.413 1.00 0.00 H +ATOM 122 HG2 PRO A 44 83.345 24.047 -16.363 1.00 0.00 H +ATOM 123 CD PRO A 44 83.283 22.020 -15.671 1.00 52.95 C +ATOM 124 HD1 PRO A 44 83.281 21.733 -16.722 1.00 0.00 H +ATOM 125 HD2 PRO A 44 82.566 21.405 -15.127 1.00 0.00 H +ATOM 126 N GLY A 45 86.538 23.229 -12.419 1.00 58.33 N +ATOM 127 H GLY A 45 87.077 23.858 -13.048 1.00 0.00 H +ATOM 128 CA GLY A 45 87.057 22.966 -11.069 1.00 61.26 C +ATOM 129 HA1 GLY A 45 87.222 21.894 -10.958 1.00 0.00 H +ATOM 130 HA2 GLY A 45 88.003 23.493 -10.947 1.00 0.00 H +ATOM 131 C GLY A 45 86.096 23.428 -9.989 1.00 63.54 C +ATOM 132 O GLY A 45 85.985 22.801 -8.930 1.00 63.21 O +ATOM 133 N GLN A 46 85.414 24.537 -10.277 0.50 65.03 N +ATOM 134 H GLN A 46 85.648 25.038 -11.158 1.00 0.00 H +ATOM 135 CA GLN A 46 84.357 25.094 -9.433 0.50 66.65 C +ATOM 136 HA GLN A 46 84.832 25.335 -8.482 1.00 0.00 H +ATOM 137 C GLN A 46 83.219 24.120 -9.148 0.50 67.69 C +ATOM 138 O GLN A 46 82.822 23.928 -7.996 0.50 67.94 O +ATOM 139 CB GLN A 46 83.757 26.337 -10.107 0.50 66.88 C +ATOM 140 HB1 GLN A 46 83.411 26.048 -11.099 1.00 0.00 H +ATOM 141 HB2 GLN A 46 82.907 26.666 -9.509 1.00 0.00 H +ATOM 142 CG GLN A 46 84.703 27.514 -10.265 0.50 67.54 C +ATOM 143 HG1 GLN A 46 85.601 27.175 -10.781 1.00 0.00 H +ATOM 144 HG2 GLN A 46 84.211 28.282 -10.861 1.00 0.00 H +ATOM 145 CD GLN A 46 85.102 28.112 -8.933 0.50 68.59 C +ATOM 146 OE1 GLN A 46 84.478 29.062 -8.455 0.50 68.71 O +ATOM 147 NE2 GLN A 46 86.140 27.552 -8.317 0.50 68.23 N +ATOM 148 1HE2 GLN A 46 86.455 27.914 -7.394 1.00 0.00 H +ATOM 149 2HE2 GLN A 46 86.637 26.752 -8.758 1.00 0.00 H +ATOM 150 N GLY A 47 82.707 23.509 -10.213 1.00 68.41 N +ATOM 151 H GLY A 47 83.275 23.463 -11.083 1.00 0.00 H +ATOM 152 CA GLY A 47 81.378 22.899 -10.209 1.00 70.10 C +ATOM 153 HA1 GLY A 47 81.352 21.987 -10.805 1.00 0.00 H +ATOM 154 HA2 GLY A 47 81.039 22.680 -9.197 1.00 0.00 H +ATOM 155 C GLY A 47 80.556 24.013 -10.849 1.00 71.75 C +ATOM 156 O GLY A 47 80.635 25.166 -10.404 1.00 72.14 O +ATOM 157 N PRO A 48 79.728 23.697 -11.864 1.00 72.51 N +ATOM 158 CA PRO A 48 78.901 22.562 -12.239 1.00 72.84 C +ATOM 159 HA PRO A 48 77.840 22.812 -12.231 1.00 0.00 H +ATOM 160 C PRO A 48 78.729 21.391 -11.234 1.00 73.21 C +ATOM 161 O PRO A 48 78.168 21.649 -10.164 1.00 73.72 O +ATOM 162 CB PRO A 48 79.433 22.232 -13.628 1.00 72.80 C +ATOM 163 HB1 PRO A 48 80.342 21.633 -13.572 1.00 0.00 H +ATOM 164 HB2 PRO A 48 78.687 21.704 -14.223 1.00 0.00 H +ATOM 165 CG PRO A 48 79.723 23.647 -14.210 1.00 72.80 C +ATOM 166 HG1 PRO A 48 80.675 23.647 -14.741 1.00 0.00 H +ATOM 167 HG2 PRO A 48 78.927 23.942 -14.894 1.00 0.00 H +ATOM 168 CD PRO A 48 79.783 24.620 -13.010 1.00 72.71 C +ATOM 169 HD1 PRO A 48 78.933 25.303 -13.010 1.00 0.00 H +ATOM 170 HD2 PRO A 48 80.709 25.195 -13.012 1.00 0.00 H +ATOM 171 N ASP A 49 79.181 20.154 -11.485 1.00 72.73 N +ATOM 172 H ASP A 49 78.717 19.384 -10.963 1.00 0.00 H +ATOM 173 CA ASP A 49 80.249 19.755 -12.405 1.00 72.09 C +ATOM 174 HA ASP A 49 80.726 20.677 -12.738 1.00 0.00 H +ATOM 175 C ASP A 49 79.777 19.067 -13.698 1.00 71.30 C +ATOM 176 O ASP A 49 79.658 17.838 -13.771 1.00 70.98 O +ATOM 177 CB ASP A 49 81.229 18.841 -11.651 1.00 72.44 C +ATOM 178 HB1 ASP A 49 81.898 18.376 -12.375 1.00 0.00 H +ATOM 179 HB2 ASP A 49 81.811 19.451 -10.960 1.00 0.00 H +ATOM 180 CG ASP A 49 80.526 17.734 -10.853 1.00 73.01 C +ATOM 181 OD1 ASP A 49 79.283 17.608 -10.931 1.00 73.80 O +ATOM 182 OD2 ASP A 49 81.228 16.981 -10.142 1.00 73.71 O +ATOM 183 N ARG A 50 79.536 19.878 -14.722 1.00 70.61 N +ATOM 184 H ARG A 50 79.689 20.899 -14.594 1.00 0.00 H +ATOM 185 CA ARG A 50 79.067 19.401 -16.015 1.00 69.87 C +ATOM 186 HA ARG A 50 78.862 18.332 -15.956 1.00 0.00 H +ATOM 187 C ARG A 50 80.144 19.645 -17.066 1.00 68.26 C +ATOM 188 O ARG A 50 80.573 20.787 -17.262 1.00 68.15 O +ATOM 189 CB ARG A 50 77.780 20.123 -16.399 1.00 70.53 C +ATOM 190 HB1 ARG A 50 77.212 20.315 -15.489 1.00 0.00 H +ATOM 191 HB2 ARG A 50 78.046 21.071 -16.867 1.00 0.00 H +ATOM 192 CG ARG A 50 76.898 19.354 -17.355 1.00 73.96 C +ATOM 193 HG1 ARG A 50 77.145 19.630 -18.380 1.00 0.00 H +ATOM 194 HG2 ARG A 50 77.059 18.285 -17.219 1.00 0.00 H +ATOM 195 CD ARG A 50 75.451 19.685 -17.079 1.00 77.02 C +ATOM 196 HD1 ARG A 50 75.340 19.900 -16.016 1.00 0.00 H +ATOM 197 HD2 ARG A 50 74.841 18.820 -17.339 1.00 0.00 H +ATOM 198 NE ARG A 50 74.974 20.837 -17.840 1.00 79.70 N +ATOM 199 HE ARG A 50 75.469 21.074 -18.724 1.00 0.00 H +ATOM 200 CZ ARG A 50 73.948 21.604 -17.478 1.00 82.38 C +ATOM 201 NH1 ARG A 50 73.291 21.365 -16.346 1.00 82.32 N +ATOM 202 1HH1 ARG A 50 73.578 20.573 -15.736 1.00 0.00 H +ATOM 203 2HH1 ARG A 50 72.491 21.970 -16.072 1.00 0.00 H +ATOM 204 NH2 ARG A 50 73.583 22.626 -18.243 1.00 83.12 N +ATOM 205 1HH2 ARG A 50 74.098 22.826 -19.124 1.00 0.00 H +ATOM 206 2HH2 ARG A 50 72.782 23.226 -17.961 1.00 0.00 H +ATOM 207 N PRO A 51 80.584 18.569 -17.745 1.00 66.61 N +ATOM 208 CA PRO A 51 81.672 18.642 -18.716 1.00 65.62 C +ATOM 209 HA PRO A 51 82.582 19.049 -18.275 1.00 0.00 H +ATOM 210 C PRO A 51 81.356 19.567 -19.884 1.00 64.92 C +ATOM 211 O PRO A 51 80.187 19.758 -20.235 1.00 64.67 O +ATOM 212 CB PRO A 51 81.806 17.197 -19.201 1.00 65.43 C +ATOM 213 HB1 PRO A 51 81.276 17.058 -20.143 1.00 0.00 H +ATOM 214 HB2 PRO A 51 82.855 16.933 -19.333 1.00 0.00 H +ATOM 215 CG PRO A 51 81.193 16.377 -18.133 1.00 65.90 C +ATOM 216 HG1 PRO A 51 80.832 15.430 -18.535 1.00 0.00 H +ATOM 217 HG2 PRO A 51 81.913 16.182 -17.338 1.00 0.00 H +ATOM 218 CD PRO A 51 80.060 17.198 -17.625 1.00 66.44 C +ATOM 219 HD1 PRO A 51 79.829 16.953 -16.588 1.00 0.00 H +ATOM 220 HD2 PRO A 51 79.168 17.061 -18.237 1.00 0.00 H +ATOM 221 N GLN A 52 82.403 20.142 -20.465 1.00 64.28 N +ATOM 222 H GLN A 52 83.354 19.930 -20.102 1.00 0.00 H +ATOM 223 CA GLN A 52 82.272 21.059 -21.591 1.00 63.88 C +ATOM 224 HA GLN A 52 81.425 20.743 -22.200 1.00 0.00 H +ATOM 225 C GLN A 52 83.534 21.023 -22.438 1.00 63.65 C +ATOM 226 O GLN A 52 84.603 20.637 -21.957 1.00 63.94 O +ATOM 227 CB GLN A 52 82.006 22.484 -21.099 1.00 63.96 C +ATOM 228 HB1 GLN A 52 82.071 23.158 -21.953 1.00 0.00 H +ATOM 229 HB2 GLN A 52 80.998 22.520 -20.685 1.00 0.00 H +ATOM 230 CG GLN A 52 82.976 22.972 -20.033 1.00 63.92 C +ATOM 231 HG1 GLN A 52 82.819 22.391 -19.124 1.00 0.00 H +ATOM 232 HG2 GLN A 52 83.995 22.818 -20.389 1.00 0.00 H +ATOM 233 CD GLN A 52 82.791 24.434 -19.712 1.00 64.24 C +ATOM 234 OE1 GLN A 52 82.104 24.785 -18.755 1.00 65.49 O +ATOM 235 NE2 GLN A 52 83.397 25.299 -20.516 1.00 64.68 N +ATOM 236 1HE2 GLN A 52 83.300 26.321 -20.348 1.00 0.00 H +ATOM 237 2HE2 GLN A 52 83.969 24.955 -21.314 1.00 0.00 H +ATOM 238 N GLU A 53 83.406 21.419 -23.700 1.00 63.15 N +ATOM 239 H GLU A 53 82.474 21.723 -24.047 1.00 0.00 H +ATOM 240 CA GLU A 53 84.545 21.436 -24.606 1.00 62.75 C +ATOM 241 HA GLU A 53 85.121 20.528 -24.426 1.00 0.00 H +ATOM 242 C GLU A 53 85.443 22.630 -24.328 1.00 61.45 C +ATOM 243 O GLU A 53 84.982 23.769 -24.288 1.00 61.55 O +ATOM 244 CB GLU A 53 84.098 21.418 -26.069 1.00 63.23 C +ATOM 245 HB1 GLU A 53 83.239 22.081 -26.175 1.00 0.00 H +ATOM 246 HB2 GLU A 53 84.918 21.787 -26.685 1.00 0.00 H +ATOM 247 CG GLU A 53 83.703 20.033 -26.571 1.00 66.44 C +ATOM 248 HG1 GLU A 53 84.311 19.290 -26.055 1.00 0.00 H +ATOM 249 HG2 GLU A 53 82.652 19.866 -26.337 1.00 0.00 H +ATOM 250 CD GLU A 53 83.899 19.863 -28.071 1.00 70.31 C +ATOM 251 OE1 GLU A 53 83.703 20.847 -28.823 1.00 72.05 O +ATOM 252 OE2 GLU A 53 84.256 18.742 -28.499 1.00 70.30 O +ATOM 253 N VAL A 54 86.722 22.347 -24.106 1.00 60.23 N +ATOM 254 H VAL A 54 87.023 21.352 -24.116 1.00 0.00 H +ATOM 255 CA VAL A 54 87.719 23.379 -23.849 1.00 59.26 C +ATOM 256 HA VAL A 54 87.252 24.357 -23.965 1.00 0.00 H +ATOM 257 C VAL A 54 88.852 23.217 -24.855 1.00 58.94 C +ATOM 258 O VAL A 54 89.392 22.119 -25.033 1.00 58.60 O +ATOM 259 CB VAL A 54 88.261 23.321 -22.386 1.00 59.14 C +ATOM 260 HB VAL A 54 88.679 22.326 -22.231 1.00 0.00 H +ATOM 261 CG1 VAL A 54 89.364 24.348 -22.167 1.00 57.61 C +ATOM 262 1HG1 VAL A 54 90.188 24.147 -22.852 1.00 0.00 H +ATOM 263 2HG1 VAL A 54 88.971 25.347 -22.354 1.00 0.00 H +ATOM 264 3HG1 VAL A 54 89.721 24.283 -21.139 1.00 0.00 H +ATOM 265 CG2 VAL A 54 87.134 23.544 -21.378 1.00 57.74 C +ATOM 266 1HG2 VAL A 54 86.685 24.523 -21.548 1.00 0.00 H +ATOM 267 2HG2 VAL A 54 86.378 22.769 -21.503 1.00 0.00 H +ATOM 268 3HG2 VAL A 54 87.538 23.499 -20.367 1.00 0.00 H +ATOM 269 N SER A 55 89.193 24.320 -25.516 1.00 58.97 N +ATOM 270 H SER A 55 88.683 25.203 -25.312 1.00 0.00 H +ATOM 271 CA SER A 55 90.255 24.338 -26.516 1.00 59.05 C +ATOM 272 HA SER A 55 90.622 23.318 -26.626 1.00 0.00 H +ATOM 273 C SER A 55 91.420 25.215 -26.073 1.00 58.52 C +ATOM 274 O SER A 55 91.225 26.320 -25.557 1.00 57.67 O +ATOM 275 CB SER A 55 89.715 24.821 -27.868 1.00 59.27 C +ATOM 276 HB1 SER A 55 90.535 24.860 -28.585 1.00 0.00 H +ATOM 277 HB2 SER A 55 89.293 25.819 -27.746 1.00 0.00 H +ATOM 278 OG SER A 55 88.710 23.950 -28.361 1.00 60.71 O +ATOM 279 HG SER A 55 89.089 23.043 -28.478 1.00 0.00 H +ATOM 280 N TYR A 56 92.631 24.711 -26.281 1.00 58.69 N +ATOM 281 H TYR A 56 92.719 23.760 -26.693 1.00 0.00 H +ATOM 282 CA TYR A 56 93.842 25.454 -25.948 1.00 58.99 C +ATOM 283 HA TYR A 56 93.577 26.511 -25.981 1.00 0.00 H +ATOM 284 C TYR A 56 94.960 25.245 -26.969 1.00 60.29 C +ATOM 285 O TYR A 56 95.013 24.219 -27.653 1.00 59.89 O +ATOM 286 CB TYR A 56 94.327 25.118 -24.529 1.00 57.75 C +ATOM 287 HB1 TYR A 56 95.226 25.702 -24.331 1.00 0.00 H +ATOM 288 HB2 TYR A 56 93.545 25.407 -23.826 1.00 0.00 H +ATOM 289 CG TYR A 56 94.653 23.659 -24.296 1.00 53.90 C +ATOM 290 CD1 TYR A 56 95.933 23.159 -24.545 1.00 52.77 C +ATOM 291 HD1 TYR A 56 96.708 23.829 -24.916 1.00 0.00 H +ATOM 292 CD2 TYR A 56 93.686 22.782 -23.811 1.00 52.13 C +ATOM 293 HD2 TYR A 56 92.684 23.155 -23.601 1.00 0.00 H +ATOM 294 CE1 TYR A 56 96.235 21.813 -24.326 1.00 52.27 C +ATOM 295 HE1 TYR A 56 97.236 21.433 -24.529 1.00 0.00 H +ATOM 296 CE2 TYR A 56 93.974 21.441 -23.590 1.00 51.31 C +ATOM 297 HE2 TYR A 56 93.202 20.769 -23.216 1.00 0.00 H +ATOM 298 CZ TYR A 56 95.245 20.964 -23.847 1.00 53.09 C +ATOM 299 OH TYR A 56 95.523 19.637 -23.620 1.00 54.54 O +ATOM 300 HH TYR A 56 96.468 19.455 -23.851 1.00 0.00 H +ATOM 301 N THR A 57 95.851 26.229 -27.055 1.00 62.08 N +ATOM 302 H THR A 57 95.752 27.051 -26.425 1.00 0.00 H +ATOM 303 CA THR A 57 96.965 26.198 -28.002 1.00 63.88 C +ATOM 304 HA THR A 57 97.160 25.155 -28.253 1.00 0.00 H +ATOM 305 C THR A 57 98.257 26.751 -27.372 1.00 65.03 C +ATOM 306 O THR A 57 98.275 27.094 -26.186 1.00 65.30 O +ATOM 307 CB THR A 57 96.597 26.925 -29.335 1.00 63.87 C +ATOM 308 HB THR A 57 95.663 26.499 -29.703 1.00 0.00 H +ATOM 309 OG1 THR A 57 97.629 26.717 -30.308 1.00 64.26 O +ATOM 310 HG1 THR A 57 97.727 25.747 -30.481 1.00 0.00 H +ATOM 311 CG2 THR A 57 96.369 28.427 -29.115 1.00 63.18 C +ATOM 312 1HG2 THR A 57 97.292 28.885 -28.760 1.00 0.00 H +ATOM 313 2HG2 THR A 57 96.071 28.890 -30.056 1.00 0.00 H +ATOM 314 3HG2 THR A 57 95.583 28.569 -28.374 1.00 0.00 H +ATOM 315 N ASP A 58 99.327 26.818 -28.167 1.00 65.91 N +ATOM 316 H ASP A 58 99.220 26.529 -29.160 1.00 0.00 H +ATOM 317 CA ASP A 58 100.651 27.278 -27.715 1.00 66.59 C +ATOM 318 HA ASP A 58 101.322 27.152 -28.565 1.00 0.00 H +ATOM 319 C ASP A 58 101.225 26.432 -26.580 1.00 66.64 C +ATOM 320 O ASP A 58 101.909 26.944 -25.688 1.00 66.74 O +ATOM 321 CB ASP A 58 100.622 28.764 -27.331 1.00 66.94 C +ATOM 322 HB1 ASP A 58 99.854 28.913 -26.572 1.00 0.00 H +ATOM 323 HB2 ASP A 58 101.594 29.037 -26.921 1.00 0.00 H +ATOM 324 CG ASP A 58 100.321 29.670 -28.513 1.00 67.89 C +ATOM 325 OD1 ASP A 58 100.455 29.216 -29.672 1.00 67.14 O +ATOM 326 OD2 ASP A 58 99.959 30.844 -28.279 1.00 69.11 O +ATOM 327 N THR A 59 100.948 25.131 -26.636 1.00 66.68 N +ATOM 328 H THR A 59 100.408 24.771 -27.449 1.00 0.00 H +ATOM 329 CA THR A 59 101.370 24.189 -25.606 1.00 66.76 C +ATOM 330 HA THR A 59 101.032 24.570 -24.642 1.00 0.00 H +ATOM 331 C THR A 59 102.894 24.086 -25.550 1.00 66.80 C +ATOM 332 O THR A 59 103.556 23.905 -26.573 1.00 66.96 O +ATOM 333 CB THR A 59 100.708 22.805 -25.805 1.00 66.63 C +ATOM 334 HB THR A 59 101.077 22.381 -26.739 1.00 0.00 H +ATOM 335 OG1 THR A 59 99.287 22.973 -25.841 1.00 66.86 O +ATOM 336 HG1 THR A 59 98.855 22.091 -25.968 1.00 0.00 H +ATOM 337 CG2 THR A 59 101.060 21.847 -24.668 1.00 66.44 C +ATOM 338 1HG2 THR A 59 100.712 22.264 -23.723 1.00 0.00 H +ATOM 339 2HG2 THR A 59 100.577 20.885 -24.842 1.00 0.00 H +ATOM 340 3HG2 THR A 59 102.141 21.711 -24.631 1.00 0.00 H +ATOM 341 N LYS A 60 103.425 24.216 -24.336 1.00 66.63 N +ATOM 342 H LYS A 60 102.781 24.265 -23.520 1.00 0.00 H +ATOM 343 CA LYS A 60 104.858 24.293 -24.088 1.00 66.31 C +ATOM 344 HA LYS A 60 105.404 23.766 -24.870 1.00 0.00 H +ATOM 345 C LYS A 60 105.157 23.657 -22.736 1.00 65.52 C +ATOM 346 O LYS A 60 104.472 23.938 -21.756 1.00 65.49 O +ATOM 347 CB LYS A 60 105.289 25.763 -24.074 1.00 66.52 C +ATOM 348 HB1 LYS A 60 104.953 26.222 -25.004 1.00 0.00 H +ATOM 349 HB2 LYS A 60 104.798 26.251 -23.232 1.00 0.00 H +ATOM 350 CG LYS A 60 106.789 25.999 -23.946 1.00 68.89 C +ATOM 351 HG1 LYS A 60 107.250 25.111 -23.513 1.00 0.00 H +ATOM 352 HG2 LYS A 60 107.204 26.175 -24.938 1.00 0.00 H +ATOM 353 CD LYS A 60 107.102 27.205 -23.056 1.00 70.81 C +ATOM 354 HD1 LYS A 60 106.670 27.032 -22.070 1.00 0.00 H +ATOM 355 HD2 LYS A 60 108.184 27.300 -22.966 1.00 0.00 H +ATOM 356 CE LYS A 60 106.542 28.513 -23.611 1.00 71.85 C +ATOM 357 HE1 LYS A 60 105.476 28.390 -23.801 1.00 0.00 H +ATOM 358 HE2 LYS A 60 107.052 28.749 -24.545 1.00 0.00 H +ATOM 359 NZ LYS A 60 106.737 29.640 -22.654 1.00 72.50 N +ATOM 360 HZ1 LYS A 60 106.248 29.424 -21.762 1.00 0.00 H +ATOM 361 HZ2 LYS A 60 107.753 29.767 -22.472 1.00 0.00 H +ATOM 362 HZ3 LYS A 60 106.345 30.512 -23.063 1.00 0.00 H +ATOM 363 N VAL A 61 106.179 22.805 -22.685 1.00 64.72 N +ATOM 364 H VAL A 61 106.683 22.567 -23.563 1.00 0.00 H +ATOM 365 CA VAL A 61 106.613 22.194 -21.428 1.00 64.05 C +ATOM 366 HA VAL A 61 105.714 21.912 -20.880 1.00 0.00 H +ATOM 367 C VAL A 61 107.419 23.194 -20.596 1.00 63.51 C +ATOM 368 O VAL A 61 108.445 23.705 -21.049 1.00 63.35 O +ATOM 369 CB VAL A 61 107.442 20.908 -21.662 1.00 63.92 C +ATOM 370 HB VAL A 61 108.338 21.181 -22.220 1.00 0.00 H +ATOM 371 CG1 VAL A 61 107.869 20.288 -20.333 1.00 63.97 C +ATOM 372 1HG1 VAL A 61 108.477 21.003 -19.779 1.00 0.00 H +ATOM 373 2HG1 VAL A 61 106.983 20.034 -19.751 1.00 0.00 H +ATOM 374 3HG1 VAL A 61 108.450 19.386 -20.524 1.00 0.00 H +ATOM 375 CG2 VAL A 61 106.648 19.903 -22.476 1.00 64.85 C +ATOM 376 1HG2 VAL A 61 105.735 19.643 -21.940 1.00 0.00 H +ATOM 377 2HG2 VAL A 61 106.392 20.340 -23.441 1.00 0.00 H +ATOM 378 3HG2 VAL A 61 107.248 19.006 -22.629 1.00 0.00 H +ATOM 379 N ILE A 62 106.942 23.469 -19.382 1.00 63.19 N +ATOM 380 H ILE A 62 106.070 22.998 -19.068 1.00 0.00 H +ATOM 381 CA ILE A 62 107.603 24.413 -18.472 1.00 62.60 C +ATOM 382 HA ILE A 62 108.487 24.750 -19.014 1.00 0.00 H +ATOM 383 C ILE A 62 108.081 23.765 -17.167 1.00 62.62 C +ATOM 384 O ILE A 62 108.688 24.428 -16.326 1.00 62.36 O +ATOM 385 CB ILE A 62 106.711 25.653 -18.153 1.00 62.44 C +ATOM 386 HB ILE A 62 107.256 26.302 -17.468 1.00 0.00 H +ATOM 387 CG1 ILE A 62 105.417 25.237 -17.439 1.00 62.24 C +ATOM 388 1HG1 ILE A 62 104.764 24.759 -18.169 1.00 0.00 H +ATOM 389 2HG1 ILE A 62 105.674 24.520 -16.659 1.00 0.00 H +ATOM 390 CG2 ILE A 62 106.432 26.457 -19.424 1.00 61.58 C +ATOM 391 1HG2 ILE A 62 107.375 26.800 -19.850 1.00 0.00 H +ATOM 392 2HG2 ILE A 62 105.914 25.825 -20.146 1.00 0.00 H +ATOM 393 3HG2 ILE A 62 105.809 27.317 -19.179 1.00 0.00 H +ATOM 394 CD1 ILE A 62 104.651 26.385 -16.796 1.00 62.22 C +ATOM 395 1HD1 ILE A 62 105.282 26.869 -16.051 1.00 0.00 H +ATOM 396 2HD1 ILE A 62 104.372 27.108 -17.562 1.00 0.00 H +ATOM 397 3HD1 ILE A 62 103.753 25.997 -16.316 1.00 0.00 H +ATOM 398 N GLY A 63 107.807 22.472 -17.008 1.00 62.90 N +ATOM 399 H GLY A 63 107.304 21.968 -17.766 1.00 0.00 H +ATOM 400 CA GLY A 63 108.189 21.737 -15.805 1.00 63.16 C +ATOM 401 HA1 GLY A 63 109.230 21.962 -15.575 1.00 0.00 H +ATOM 402 HA2 GLY A 63 107.557 22.066 -14.980 1.00 0.00 H +ATOM 403 C GLY A 63 108.041 20.235 -15.959 1.00 63.73 C +ATOM 404 O GLY A 63 107.099 19.754 -16.591 1.00 64.03 O +ATOM 405 N ASN A 64 108.983 19.497 -15.380 1.00 64.17 N +ATOM 406 H ASN A 64 109.758 19.981 -14.882 1.00 0.00 H +ATOM 407 CA ASN A 64 108.978 18.038 -15.412 1.00 64.70 C +ATOM 408 HA ASN A 64 107.945 17.690 -15.438 1.00 0.00 H +ATOM 409 C ASN A 64 109.654 17.495 -14.158 1.00 65.43 C +ATOM 410 O ASN A 64 110.735 17.951 -13.777 1.00 65.65 O +ATOM 411 CB ASN A 64 109.683 17.517 -16.676 1.00 64.50 C +ATOM 412 HB1 ASN A 64 109.522 18.232 -17.483 1.00 0.00 H +ATOM 413 HB2 ASN A 64 110.750 17.437 -16.471 1.00 0.00 H +ATOM 414 CG ASN A 64 109.168 16.145 -17.128 1.00 65.05 C +ATOM 415 OD1 ASN A 64 109.060 15.879 -18.328 1.00 63.47 O +ATOM 416 ND2 ASN A 64 108.857 15.272 -16.173 1.00 63.91 N +ATOM 417 1HD2 ASN A 64 108.508 14.326 -16.427 1.00 0.00 H +ATOM 418 2HD2 ASN A 64 108.963 15.536 -15.173 1.00 0.00 H +ATOM 419 N GLY A 65 109.002 16.531 -13.516 1.00 66.08 N +ATOM 420 H GLY A 65 108.077 16.227 -13.880 1.00 0.00 H +ATOM 421 CA GLY A 65 109.531 15.882 -12.321 1.00 66.79 C +ATOM 422 HA1 GLY A 65 110.615 15.810 -12.405 1.00 0.00 H +ATOM 423 HA2 GLY A 65 109.275 16.481 -11.447 1.00 0.00 H +ATOM 424 C GLY A 65 108.953 14.491 -12.155 1.00 67.69 C +ATOM 425 O GLY A 65 108.307 13.964 -13.065 1.00 67.52 O +ATOM 426 N SER A 66 109.192 13.893 -10.992 1.00 68.71 N +ATOM 427 H SER A 66 109.786 14.375 -10.287 1.00 0.00 H +ATOM 428 CA SER A 66 108.641 12.575 -10.678 1.00 69.46 C +ATOM 429 HA SER A 66 108.846 11.913 -11.519 1.00 0.00 H +ATOM 430 C SER A 66 107.124 12.653 -10.488 1.00 69.50 C +ATOM 431 O SER A 66 106.414 11.664 -10.695 1.00 69.78 O +ATOM 432 CB SER A 66 109.312 11.989 -9.433 1.00 69.69 C +ATOM 433 HB1 SER A 66 110.383 11.895 -9.616 1.00 0.00 H +ATOM 434 HB2 SER A 66 108.892 11.004 -9.232 1.00 0.00 H +ATOM 435 OG SER A 66 109.105 12.821 -8.304 1.00 71.73 O +ATOM 436 HG SER A 66 109.489 13.716 -8.480 1.00 0.00 H +ATOM 437 N PHE A 67 106.645 13.836 -10.098 1.00 69.16 N +ATOM 438 H PHE A 67 107.320 14.599 -9.891 1.00 0.00 H +ATOM 439 CA PHE A 67 105.215 14.111 -9.948 1.00 68.81 C +ATOM 440 HA PHE A 67 104.807 13.354 -9.279 1.00 0.00 H +ATOM 441 C PHE A 67 104.467 14.001 -11.284 1.00 67.85 C +ATOM 442 O PHE A 67 103.346 13.488 -11.339 1.00 68.48 O +ATOM 443 CB PHE A 67 104.996 15.503 -9.326 1.00 69.19 C +ATOM 444 HB1 PHE A 67 103.937 15.611 -9.090 1.00 0.00 H +ATOM 445 HB2 PHE A 67 105.579 15.564 -8.407 1.00 0.00 H +ATOM 446 CG PHE A 67 105.402 16.648 -10.223 1.00 70.55 C +ATOM 447 CD1 PHE A 67 104.488 17.209 -11.117 1.00 70.86 C +ATOM 448 HD1 PHE A 67 103.471 16.820 -11.161 1.00 0.00 H +ATOM 449 CD2 PHE A 67 106.694 17.168 -10.173 1.00 71.21 C +ATOM 450 HD2 PHE A 67 107.418 16.744 -9.477 1.00 0.00 H +ATOM 451 CE1 PHE A 67 104.859 18.260 -11.953 1.00 71.11 C +ATOM 452 HE1 PHE A 67 104.137 18.682 -12.652 1.00 0.00 H +ATOM 453 CE2 PHE A 67 107.074 18.226 -11.004 1.00 71.28 C +ATOM 454 HE2 PHE A 67 108.088 18.623 -10.954 1.00 0.00 H +ATOM 455 CZ PHE A 67 106.154 18.772 -11.895 1.00 70.46 C +ATOM 456 HZ PHE A 67 106.446 19.597 -12.545 1.00 0.00 H +ATOM 457 N GLY A 68 105.108 14.477 -12.351 1.00 66.11 N +ATOM 458 H GLY A 68 106.088 14.804 -12.235 1.00 0.00 H +ATOM 459 CA GLY A 68 104.500 14.561 -13.674 1.00 63.99 C +ATOM 460 HA1 GLY A 68 104.721 13.647 -14.225 1.00 0.00 H +ATOM 461 HA2 GLY A 68 103.421 14.665 -13.562 1.00 0.00 H +ATOM 462 C GLY A 68 105.033 15.750 -14.456 1.00 62.48 C +ATOM 463 O GLY A 68 106.154 16.216 -14.216 1.00 62.27 O +ATOM 464 N VAL A 69 104.221 16.248 -15.385 1.00 60.80 N +ATOM 465 H VAL A 69 103.255 15.869 -15.461 1.00 0.00 H +ATOM 466 CA VAL A 69 104.634 17.307 -16.303 1.00 59.24 C +ATOM 467 HA VAL A 69 105.654 17.589 -16.042 1.00 0.00 H +ATOM 468 C VAL A 69 103.717 18.519 -16.167 1.00 58.58 C +ATOM 469 O VAL A 69 102.503 18.373 -16.010 1.00 58.82 O +ATOM 470 CB VAL A 69 104.607 16.813 -17.775 1.00 59.05 C +ATOM 471 HB VAL A 69 103.564 16.663 -18.053 1.00 0.00 H +ATOM 472 CG1 VAL A 69 105.208 17.854 -18.716 1.00 58.42 C +ATOM 473 1HG1 VAL A 69 104.634 18.778 -18.647 1.00 0.00 H +ATOM 474 2HG1 VAL A 69 106.243 18.045 -18.431 1.00 0.00 H +ATOM 475 3HG1 VAL A 69 105.175 17.479 -19.739 1.00 0.00 H +ATOM 476 CG2 VAL A 69 105.341 15.482 -17.918 1.00 58.00 C +ATOM 477 1HG2 VAL A 69 106.379 15.606 -17.609 1.00 0.00 H +ATOM 478 2HG2 VAL A 69 104.860 14.734 -17.288 1.00 0.00 H +ATOM 479 3HG2 VAL A 69 105.307 15.160 -18.959 1.00 0.00 H +ATOM 480 N VAL A 70 104.299 19.714 -16.213 1.00 57.57 N +ATOM 481 H VAL A 70 105.337 19.776 -16.224 1.00 0.00 H +ATOM 482 CA VAL A 70 103.507 20.941 -16.249 1.00 57.07 C +ATOM 483 HA VAL A 70 102.460 20.653 -16.154 1.00 0.00 H +ATOM 484 C VAL A 70 103.708 21.657 -17.583 1.00 57.10 C +ATOM 485 O VAL A 70 104.839 21.916 -18.001 1.00 57.37 O +ATOM 486 CB VAL A 70 103.799 21.884 -15.055 1.00 56.72 C +ATOM 487 HB VAL A 70 104.833 22.221 -15.134 1.00 0.00 H +ATOM 488 CG1 VAL A 70 102.881 23.104 -15.092 1.00 55.18 C +ATOM 489 1HG1 VAL A 70 103.043 23.651 -16.021 1.00 0.00 H +ATOM 490 2HG1 VAL A 70 101.842 22.777 -15.037 1.00 0.00 H +ATOM 491 3HG1 VAL A 70 103.105 23.751 -14.244 1.00 0.00 H +ATOM 492 CG2 VAL A 70 103.613 21.144 -13.741 1.00 56.72 C +ATOM 493 1HG2 VAL A 70 102.586 20.786 -13.669 1.00 0.00 H +ATOM 494 2HG2 VAL A 70 104.298 20.297 -13.702 1.00 0.00 H +ATOM 495 3HG2 VAL A 70 103.822 21.820 -12.912 1.00 0.00 H +ATOM 496 N TYR A 71 102.595 21.949 -18.246 1.00 56.72 N +ATOM 497 H TYR A 71 101.681 21.673 -17.833 1.00 0.00 H +ATOM 498 CA TYR A 71 102.602 22.638 -19.524 1.00 56.24 C +ATOM 499 HA TYR A 71 103.621 22.632 -19.911 1.00 0.00 H +ATOM 500 C TYR A 71 102.124 24.063 -19.338 1.00 56.15 C +ATOM 501 O TYR A 71 101.463 24.380 -18.354 1.00 55.97 O +ATOM 502 CB TYR A 71 101.681 21.931 -20.527 1.00 56.13 C +ATOM 503 HB1 TYR A 71 100.666 21.955 -20.130 1.00 0.00 H +ATOM 504 HB2 TYR A 71 101.715 22.484 -21.466 1.00 0.00 H +ATOM 505 CG TYR A 71 102.039 20.491 -20.816 1.00 55.89 C +ATOM 506 CD1 TYR A 71 101.531 19.456 -20.031 1.00 55.59 C +ATOM 507 HD1 TYR A 71 100.869 19.692 -19.198 1.00 0.00 H +ATOM 508 CD2 TYR A 71 102.875 20.160 -21.882 1.00 56.62 C +ATOM 509 HD2 TYR A 71 103.280 20.952 -22.511 1.00 0.00 H +ATOM 510 CE1 TYR A 71 101.853 18.128 -20.292 1.00 56.12 C +ATOM 511 HE1 TYR A 71 101.452 17.333 -19.664 1.00 0.00 H +ATOM 512 CE2 TYR A 71 103.201 18.832 -22.156 1.00 57.18 C +ATOM 513 HE2 TYR A 71 103.855 18.589 -22.993 1.00 0.00 H +ATOM 514 CZ TYR A 71 102.687 17.823 -21.355 1.00 56.86 C +ATOM 515 OH TYR A 71 103.004 16.508 -21.616 1.00 57.46 O +ATOM 516 HH TYR A 71 102.556 15.924 -20.954 1.00 0.00 H +ATOM 517 N GLN A 72 102.480 24.923 -20.285 1.00 56.73 N +ATOM 518 H GLN A 72 103.220 24.648 -20.962 1.00 0.00 H +ATOM 519 CA GLN A 72 101.870 26.235 -20.406 1.00 57.17 C +ATOM 520 HA GLN A 72 101.220 26.419 -19.551 1.00 0.00 H +ATOM 521 C GLN A 72 101.080 26.257 -21.703 1.00 57.67 C +ATOM 522 O GLN A 72 101.547 25.765 -22.735 1.00 57.44 O +ATOM 523 CB GLN A 72 102.925 27.334 -20.420 1.00 57.21 C +ATOM 524 HB1 GLN A 72 103.582 27.191 -19.562 1.00 0.00 H +ATOM 525 HB2 GLN A 72 103.504 27.244 -21.339 1.00 0.00 H +ATOM 526 CG GLN A 72 102.348 28.734 -20.353 1.00 57.64 C +ATOM 527 HG1 GLN A 72 101.370 28.735 -20.834 1.00 0.00 H +ATOM 528 HG2 GLN A 72 102.237 29.019 -19.307 1.00 0.00 H +ATOM 529 CD GLN A 72 103.230 29.743 -21.041 1.00 60.41 C +ATOM 530 OE1 GLN A 72 103.309 29.780 -22.270 1.00 62.78 O +ATOM 531 NE2 GLN A 72 103.902 30.573 -20.256 1.00 60.18 N +ATOM 532 1HE2 GLN A 72 104.527 31.292 -20.673 1.00 0.00 H +ATOM 533 2HE2 GLN A 72 103.804 30.505 -19.223 1.00 0.00 H +ATOM 534 N ALA A 73 99.882 26.823 -21.645 1.00 58.22 N +ATOM 535 H ALA A 73 99.569 27.258 -20.753 1.00 0.00 H +ATOM 536 CA ALA A 73 98.997 26.851 -22.794 1.00 58.93 C +ATOM 537 HA ALA A 73 99.606 26.837 -23.698 1.00 0.00 H +ATOM 538 C ALA A 73 98.170 28.128 -22.812 1.00 60.17 C +ATOM 539 O ALA A 73 98.180 28.905 -21.852 1.00 60.01 O +ATOM 540 CB ALA A 73 98.098 25.617 -22.801 1.00 58.55 C +ATOM 541 HB1 ALA A 73 98.715 24.720 -22.848 1.00 0.00 H +ATOM 542 HB2 ALA A 73 97.499 25.600 -21.890 1.00 0.00 H +ATOM 543 HB3 ALA A 73 97.440 25.653 -23.669 1.00 0.00 H +ATOM 544 N LYS A 74 97.460 28.330 -23.918 1.00 61.73 N +ATOM 545 H LYS A 74 97.483 27.600 -24.659 1.00 0.00 H +ATOM 546 CA LYS A 74 96.654 29.517 -24.145 1.00 63.49 C +ATOM 547 HA LYS A 74 96.589 30.125 -23.243 1.00 0.00 H +ATOM 548 C LYS A 74 95.242 29.083 -24.538 1.00 64.29 C +ATOM 549 O LYS A 74 95.064 28.327 -25.496 1.00 64.53 O +ATOM 550 CB LYS A 74 97.309 30.358 -25.245 1.00 63.50 C +ATOM 551 HB1 LYS A 74 98.244 30.754 -24.848 1.00 0.00 H +ATOM 552 HB2 LYS A 74 97.523 29.697 -26.085 1.00 0.00 H +ATOM 553 CG LYS A 74 96.496 31.532 -25.774 1.00 65.29 C +ATOM 554 HG1 LYS A 74 95.535 31.172 -26.140 1.00 0.00 H +ATOM 555 HG2 LYS A 74 96.331 32.250 -24.971 1.00 0.00 H +ATOM 556 CD LYS A 74 97.253 32.210 -26.915 1.00 64.60 C +ATOM 557 HD1 LYS A 74 97.878 33.002 -26.502 1.00 0.00 H +ATOM 558 HD2 LYS A 74 97.884 31.471 -27.408 1.00 0.00 H +ATOM 559 CE LYS A 74 96.305 32.816 -27.945 1.00 68.07 C +ATOM 560 HE1 LYS A 74 95.873 33.729 -27.534 1.00 0.00 H +ATOM 561 HE2 LYS A 74 95.509 32.102 -28.156 1.00 0.00 H +ATOM 562 NZ LYS A 74 97.011 33.145 -29.218 1.00 68.12 N +ATOM 563 HZ1 LYS A 74 97.768 33.831 -29.026 1.00 0.00 H +ATOM 564 HZ2 LYS A 74 97.421 32.278 -29.620 1.00 0.00 H +ATOM 565 HZ3 LYS A 74 96.334 33.555 -29.893 1.00 0.00 H +ATOM 566 N LEU A 75 94.247 29.547 -23.782 1.00 64.96 N +ATOM 567 H LEU A 75 94.473 30.164 -22.976 1.00 0.00 H +ATOM 568 CA LEU A 75 92.846 29.216 -24.051 1.00 65.68 C +ATOM 569 HA LEU A 75 92.782 28.144 -24.240 1.00 0.00 H +ATOM 570 C LEU A 75 92.350 29.959 -25.288 1.00 66.55 C +ATOM 571 O LEU A 75 92.645 31.140 -25.469 1.00 66.34 O +ATOM 572 CB LEU A 75 91.962 29.536 -22.841 1.00 65.53 C +ATOM 573 HB1 LEU A 75 92.061 30.604 -22.648 1.00 0.00 H +ATOM 574 HB2 LEU A 75 90.935 29.314 -23.129 1.00 0.00 H +ATOM 575 CG LEU A 75 92.222 28.814 -21.514 1.00 65.38 C +ATOM 576 HG LEU A 75 93.274 28.953 -21.266 1.00 0.00 H +ATOM 577 CD1 LEU A 75 91.360 29.418 -20.417 1.00 65.86 C +ATOM 578 1HD1 LEU A 75 91.604 30.474 -20.305 1.00 0.00 H +ATOM 579 2HD1 LEU A 75 90.308 29.313 -20.684 1.00 0.00 H +ATOM 580 3HD1 LEU A 75 91.552 28.898 -19.478 1.00 0.00 H +ATOM 581 CD2 LEU A 75 91.986 27.308 -21.615 1.00 64.03 C +ATOM 582 1HD2 LEU A 75 90.951 27.122 -21.903 1.00 0.00 H +ATOM 583 2HD2 LEU A 75 92.655 26.886 -22.365 1.00 0.00 H +ATOM 584 3HD2 LEU A 75 92.184 26.845 -20.648 1.00 0.00 H +ATOM 585 N CYS A 76 91.591 29.262 -26.129 1.00 67.78 N +ATOM 586 H CYS A 76 91.241 28.327 -25.838 1.00 0.00 H +ATOM 587 CA CYS A 76 91.235 29.774 -27.453 1.00 68.95 C +ATOM 588 HA CYS A 76 92.155 30.204 -27.848 1.00 0.00 H +ATOM 589 C CYS A 76 90.236 30.934 -27.454 1.00 70.05 C +ATOM 590 O CYS A 76 90.383 31.873 -28.239 1.00 70.38 O +ATOM 591 CB CYS A 76 90.767 28.639 -28.366 1.00 68.81 C +ATOM 592 HB1 CYS A 76 90.256 29.074 -29.225 1.00 0.00 H +ATOM 593 HB2 CYS A 76 90.070 28.012 -27.810 1.00 0.00 H +ATOM 594 SG CYS A 76 92.125 27.597 -28.970 1.00 69.48 S +ATOM 595 HG CYS A 76 91.615 26.604 -29.782 1.00 0.00 H +ATOM 596 N ASP A 77 89.236 30.876 -26.579 1.00 71.05 N +ATOM 597 H ASP A 77 89.179 30.071 -25.923 1.00 0.00 H +ATOM 598 CA ASP A 77 88.213 31.925 -26.522 1.00 72.36 C +ATOM 599 HA ASP A 77 88.094 32.284 -27.544 1.00 0.00 H +ATOM 600 C ASP A 77 88.631 33.138 -25.683 1.00 72.16 C +ATOM 601 O ASP A 77 88.227 34.269 -25.970 1.00 72.63 O +ATOM 602 CB ASP A 77 86.869 31.361 -26.031 1.00 73.20 C +ATOM 603 HB1 ASP A 77 86.129 32.161 -26.048 1.00 0.00 H +ATOM 604 HB2 ASP A 77 86.557 30.566 -26.708 1.00 0.00 H +ATOM 605 CG ASP A 77 86.942 30.797 -24.621 1.00 75.91 C +ATOM 606 OD1 ASP A 77 88.041 30.385 -24.183 1.00 78.36 O +ATOM 607 OD2 ASP A 77 85.886 30.761 -23.952 1.00 77.56 O +ATOM 608 N SER A 78 89.439 32.893 -24.656 1.00 71.37 N +ATOM 609 H SER A 78 89.771 31.920 -24.499 1.00 0.00 H +ATOM 610 CA SER A 78 89.876 33.944 -23.741 1.00 70.45 C +ATOM 611 HA SER A 78 89.122 34.730 -23.784 1.00 0.00 H +ATOM 612 C SER A 78 91.211 34.559 -24.149 1.00 69.37 C +ATOM 613 O SER A 78 91.416 35.766 -23.997 1.00 69.55 O +ATOM 614 CB SER A 78 89.985 33.396 -22.313 1.00 70.64 C +ATOM 615 HB1 SER A 78 90.466 34.144 -21.683 1.00 0.00 H +ATOM 616 HB2 SER A 78 90.591 32.490 -22.327 1.00 0.00 H +ATOM 617 OG SER A 78 88.712 33.090 -21.773 1.00 71.94 O +ATOM 618 HG SER A 78 88.820 32.740 -20.853 1.00 0.00 H +ATOM 619 N GLY A 79 92.114 33.725 -24.659 1.00 67.92 N +ATOM 620 H GLY A 79 91.824 32.759 -24.914 1.00 0.00 H +ATOM 621 CA GLY A 79 93.504 34.129 -24.871 1.00 66.53 C +ATOM 622 HA1 GLY A 79 93.955 33.481 -25.623 1.00 0.00 H +ATOM 623 HA2 GLY A 79 93.529 35.161 -25.221 1.00 0.00 H +ATOM 624 C GLY A 79 94.294 34.020 -23.576 1.00 65.33 C +ATOM 625 O GLY A 79 95.523 34.116 -23.579 1.00 65.35 O +ATOM 626 N GLU A 80 93.573 33.814 -22.473 1.00 63.92 N +ATOM 627 H GLU A 80 92.539 33.747 -22.568 1.00 0.00 H +ATOM 628 CA GLU A 80 94.154 33.677 -21.139 1.00 62.30 C +ATOM 629 HA GLU A 80 94.694 34.599 -20.922 1.00 0.00 H +ATOM 630 C GLU A 80 95.136 32.518 -21.076 1.00 60.51 C +ATOM 631 O GLU A 80 94.861 31.423 -21.580 1.00 60.54 O +ATOM 632 CB GLU A 80 93.054 33.471 -20.095 1.00 62.18 C +ATOM 633 HB1 GLU A 80 92.373 32.704 -20.464 1.00 0.00 H +ATOM 634 HB2 GLU A 80 93.521 33.127 -19.172 1.00 0.00 H +ATOM 635 CG GLU A 80 92.238 34.720 -19.780 1.00 63.11 C +ATOM 636 HG1 GLU A 80 92.859 35.404 -19.202 1.00 0.00 H +ATOM 637 HG2 GLU A 80 91.953 35.195 -20.719 1.00 0.00 H +ATOM 638 CD GLU A 80 90.974 34.422 -18.984 1.00 63.02 C +ATOM 639 OE1 GLU A 80 90.757 33.252 -18.600 1.00 66.24 O +ATOM 640 OE2 GLU A 80 90.192 35.365 -18.736 1.00 65.57 O +ATOM 641 N LEU A 81 96.289 32.776 -20.467 1.00 58.38 N +ATOM 642 H LEU A 81 96.476 33.739 -20.121 1.00 0.00 H +ATOM 643 CA LEU A 81 97.294 31.744 -20.273 1.00 55.86 C +ATOM 644 HA LEU A 81 97.358 31.146 -21.182 1.00 0.00 H +ATOM 645 C LEU A 81 96.887 30.852 -19.112 1.00 53.01 C +ATOM 646 O LEU A 81 96.233 31.297 -18.163 1.00 52.61 O +ATOM 647 CB LEU A 81 98.680 32.353 -20.027 1.00 56.52 C +ATOM 648 HB1 LEU A 81 98.577 33.059 -19.203 1.00 0.00 H +ATOM 649 HB2 LEU A 81 99.338 31.538 -19.725 1.00 0.00 H +ATOM 650 CG LEU A 81 99.384 33.098 -21.173 1.00 59.14 C +ATOM 651 HG LEU A 81 98.650 33.762 -21.628 1.00 0.00 H +ATOM 652 CD1 LEU A 81 100.542 33.936 -20.636 1.00 58.31 C +ATOM 653 1HD1 LEU A 81 100.160 34.665 -19.921 1.00 0.00 H +ATOM 654 2HD1 LEU A 81 101.262 33.284 -20.142 1.00 0.00 H +ATOM 655 3HD1 LEU A 81 101.027 34.455 -21.463 1.00 0.00 H +ATOM 656 CD2 LEU A 81 99.873 32.140 -22.267 1.00 59.75 C +ATOM 657 1HD2 LEU A 81 100.580 31.430 -21.837 1.00 0.00 H +ATOM 658 2HD2 LEU A 81 99.022 31.601 -22.683 1.00 0.00 H +ATOM 659 3HD2 LEU A 81 100.364 32.711 -23.055 1.00 0.00 H +ATOM 660 N VAL A 82 97.262 29.584 -19.215 1.00 50.18 N +ATOM 661 H VAL A 82 97.771 29.283 -20.071 1.00 0.00 H +ATOM 662 CA VAL A 82 96.992 28.598 -18.184 1.00 47.39 C +ATOM 663 HA VAL A 82 96.801 29.139 -17.257 1.00 0.00 H +ATOM 664 C VAL A 82 98.198 27.680 -18.044 1.00 45.64 C +ATOM 665 O VAL A 82 99.013 27.557 -18.964 1.00 44.36 O +ATOM 666 CB VAL A 82 95.721 27.732 -18.494 1.00 47.13 C +ATOM 667 HB VAL A 82 95.713 26.902 -17.788 1.00 0.00 H +ATOM 668 CG1 VAL A 82 94.437 28.530 -18.280 1.00 44.50 C +ATOM 669 1HG1 VAL A 82 94.386 28.862 -17.243 1.00 0.00 H +ATOM 670 2HG1 VAL A 82 94.435 29.397 -18.941 1.00 0.00 H +ATOM 671 3HG1 VAL A 82 93.577 27.899 -18.504 1.00 0.00 H +ATOM 672 CG2 VAL A 82 95.779 27.135 -19.904 1.00 44.77 C +ATOM 673 1HG2 VAL A 82 95.836 27.940 -20.636 1.00 0.00 H +ATOM 674 2HG2 VAL A 82 96.660 26.500 -19.992 1.00 0.00 H +ATOM 675 3HG2 VAL A 82 94.882 26.542 -20.083 1.00 0.00 H +ATOM 676 N ALA A 83 98.311 27.055 -16.879 1.00 44.80 N +ATOM 677 H ALA A 83 97.708 27.353 -16.086 1.00 0.00 H +ATOM 678 CA ALA A 83 99.251 25.968 -16.680 1.00 44.13 C +ATOM 679 HA ALA A 83 99.983 25.932 -17.487 1.00 0.00 H +ATOM 680 C ALA A 83 98.430 24.693 -16.632 1.00 43.34 C +ATOM 681 O ALA A 83 97.307 24.696 -16.126 1.00 43.66 O +ATOM 682 CB ALA A 83 100.033 26.157 -15.391 1.00 43.79 C +ATOM 683 HB1 ALA A 83 100.586 27.095 -15.437 1.00 0.00 H +ATOM 684 HB2 ALA A 83 99.342 26.182 -14.549 1.00 0.00 H +ATOM 685 HB3 ALA A 83 100.730 25.329 -15.266 1.00 0.00 H +ATOM 686 N ILE A 84 98.980 23.617 -17.180 1.00 42.53 N +ATOM 687 H ILE A 84 99.903 23.706 -17.652 1.00 0.00 H +ATOM 688 CA ILE A 84 98.330 22.318 -17.140 1.00 41.91 C +ATOM 689 HA ILE A 84 97.407 22.427 -16.571 1.00 0.00 H +ATOM 690 C ILE A 84 99.260 21.319 -16.474 1.00 41.60 C +ATOM 691 O ILE A 84 100.343 21.029 -16.983 1.00 41.44 O +ATOM 692 CB ILE A 84 97.941 21.805 -18.546 1.00 41.98 C +ATOM 693 HB ILE A 84 98.850 21.680 -19.135 1.00 0.00 H +ATOM 694 CG1 ILE A 84 97.055 22.825 -19.274 1.00 41.15 C +ATOM 695 1HG1 ILE A 84 96.086 22.855 -18.777 1.00 0.00 H +ATOM 696 2HG1 ILE A 84 97.529 23.804 -19.203 1.00 0.00 H +ATOM 697 CG2 ILE A 84 97.246 20.435 -18.440 1.00 40.98 C +ATOM 698 1HG2 ILE A 84 97.924 19.720 -17.974 1.00 0.00 H +ATOM 699 2HG2 ILE A 84 96.345 20.532 -17.834 1.00 0.00 H +ATOM 700 3HG2 ILE A 84 96.978 20.087 -19.438 1.00 0.00 H +ATOM 701 CD1 ILE A 84 96.829 22.507 -20.748 1.00 42.09 C +ATOM 702 1HD1 ILE A 84 97.788 22.485 -21.265 1.00 0.00 H +ATOM 703 2HD1 ILE A 84 96.344 21.535 -20.838 1.00 0.00 H +ATOM 704 3HD1 ILE A 84 96.194 23.274 -21.191 1.00 0.00 H +ATOM 705 N LYS A 85 98.828 20.805 -15.329 1.00 41.27 N +ATOM 706 H LYS A 85 97.911 21.117 -14.951 1.00 0.00 H +ATOM 707 CA LYS A 85 99.596 19.820 -14.586 1.00 41.38 C +ATOM 708 HA LYS A 85 100.642 19.868 -14.889 1.00 0.00 H +ATOM 709 C LYS A 85 99.070 18.417 -14.896 1.00 42.58 C +ATOM 710 O LYS A 85 97.940 18.075 -14.545 1.00 41.87 O +ATOM 711 CB LYS A 85 99.530 20.122 -13.089 1.00 40.50 C +ATOM 712 HB1 LYS A 85 99.772 21.175 -12.945 1.00 0.00 H +ATOM 713 HB2 LYS A 85 98.511 19.935 -12.750 1.00 0.00 H +ATOM 714 CG LYS A 85 100.469 19.302 -12.231 1.00 38.26 C +ATOM 715 HG1 LYS A 85 100.333 18.244 -12.456 1.00 0.00 H +ATOM 716 HG2 LYS A 85 101.498 19.588 -12.447 1.00 0.00 H +ATOM 717 CD LYS A 85 100.177 19.546 -10.762 1.00 38.29 C +ATOM 718 HD1 LYS A 85 100.301 20.608 -10.548 1.00 0.00 H +ATOM 719 HD2 LYS A 85 99.149 19.252 -10.552 1.00 0.00 H +ATOM 720 CE LYS A 85 101.103 18.757 -9.872 1.00 39.17 C +ATOM 721 HE1 LYS A 85 102.133 18.950 -10.172 1.00 0.00 H +ATOM 722 HE2 LYS A 85 100.886 17.695 -9.987 1.00 0.00 H +ATOM 723 NZ LYS A 85 100.935 19.136 -8.433 1.00 40.27 N +ATOM 724 HZ1 LYS A 85 101.146 20.147 -8.315 1.00 0.00 H +ATOM 725 HZ2 LYS A 85 99.955 18.949 -8.139 1.00 0.00 H +ATOM 726 HZ3 LYS A 85 101.587 18.574 -7.849 1.00 0.00 H +ATOM 727 N LYS A 86 99.902 17.628 -15.573 1.00 44.34 N +ATOM 728 H LYS A 86 100.838 18.000 -15.832 1.00 0.00 H +ATOM 729 CA LYS A 86 99.562 16.271 -15.967 1.00 46.46 C +ATOM 730 HA LYS A 86 98.480 16.156 -15.910 1.00 0.00 H +ATOM 731 C LYS A 86 100.206 15.266 -15.017 1.00 47.95 C +ATOM 732 O LYS A 86 101.431 15.187 -14.914 1.00 47.53 O +ATOM 733 CB LYS A 86 99.996 16.002 -17.413 1.00 46.98 C +ATOM 734 HB1 LYS A 86 99.591 16.792 -18.045 1.00 0.00 H +ATOM 735 HB2 LYS A 86 101.085 16.028 -17.454 1.00 0.00 H +ATOM 736 CG LYS A 86 99.525 14.655 -17.966 1.00 49.76 C +ATOM 737 HG1 LYS A 86 99.582 13.910 -17.172 1.00 0.00 H +ATOM 738 HG2 LYS A 86 98.491 14.754 -18.296 1.00 0.00 H +ATOM 739 CD LYS A 86 100.376 14.182 -19.147 1.00 55.56 C +ATOM 740 HD1 LYS A 86 101.412 14.472 -18.972 1.00 0.00 H +ATOM 741 HD2 LYS A 86 100.310 13.096 -19.215 1.00 0.00 H +ATOM 742 CE LYS A 86 99.913 14.787 -20.473 1.00 59.38 C +ATOM 743 HE1 LYS A 86 100.726 14.709 -21.195 1.00 0.00 H +ATOM 744 HE2 LYS A 86 99.672 15.838 -20.312 1.00 0.00 H +ATOM 745 NZ LYS A 86 98.710 14.100 -21.030 1.00 61.25 N +ATOM 746 HZ1 LYS A 86 98.931 13.097 -21.196 1.00 0.00 H +ATOM 747 HZ2 LYS A 86 97.924 14.176 -20.353 1.00 0.00 H +ATOM 748 HZ3 LYS A 86 98.440 14.550 -21.928 1.00 0.00 H +ATOM 749 N VAL A 87 99.363 14.505 -14.323 1.00 50.13 N +ATOM 750 H VAL A 87 98.341 14.625 -14.474 1.00 0.00 H +ATOM 751 CA VAL A 87 99.817 13.508 -13.358 1.00 52.17 C +ATOM 752 HA VAL A 87 100.906 13.476 -13.405 1.00 0.00 H +ATOM 753 C VAL A 87 99.242 12.141 -13.712 1.00 54.09 C +ATOM 754 O VAL A 87 98.065 12.026 -14.056 1.00 54.27 O +ATOM 755 CB VAL A 87 99.409 13.884 -11.907 1.00 52.12 C +ATOM 756 HB VAL A 87 98.328 13.770 -11.828 1.00 0.00 H +ATOM 757 CG1 VAL A 87 100.075 12.953 -10.897 1.00 53.73 C +ATOM 758 1HG1 VAL A 87 99.768 11.926 -11.094 1.00 0.00 H +ATOM 759 2HG1 VAL A 87 101.158 13.033 -10.990 1.00 0.00 H +ATOM 760 3HG1 VAL A 87 99.773 13.237 -9.889 1.00 0.00 H +ATOM 761 CG2 VAL A 87 99.768 15.339 -11.595 1.00 51.58 C +ATOM 762 1HG2 VAL A 87 100.844 15.478 -11.703 1.00 0.00 H +ATOM 763 2HG2 VAL A 87 99.244 15.998 -12.288 1.00 0.00 H +ATOM 764 3HG2 VAL A 87 99.471 15.574 -10.573 1.00 0.00 H +ATOM 765 N LEU A 88 100.083 11.113 -13.641 1.00 56.43 N +ATOM 766 H LEU A 88 101.091 11.300 -13.468 1.00 0.00 H +ATOM 767 CA LEU A 88 99.639 9.730 -13.797 1.00 58.66 C +ATOM 768 HA LEU A 88 99.083 9.636 -14.730 1.00 0.00 H +ATOM 769 C LEU A 88 98.720 9.353 -12.636 1.00 60.72 C +ATOM 770 O LEU A 88 99.071 9.541 -11.469 1.00 60.76 O +ATOM 771 CB LEU A 88 100.843 8.782 -13.872 1.00 58.50 C +ATOM 772 HB1 LEU A 88 101.481 9.135 -14.683 1.00 0.00 H +ATOM 773 HB2 LEU A 88 101.379 8.867 -12.927 1.00 0.00 H +ATOM 774 CG LEU A 88 100.586 7.288 -14.115 1.00 58.82 C +ATOM 775 HG LEU A 88 99.883 6.949 -13.354 1.00 0.00 H +ATOM 776 CD1 LEU A 88 99.930 7.021 -15.476 1.00 56.22 C +ATOM 777 1HD1 LEU A 88 98.973 7.540 -15.525 1.00 0.00 H +ATOM 778 2HD1 LEU A 88 100.582 7.384 -16.270 1.00 0.00 H +ATOM 779 3HD1 LEU A 88 99.770 5.950 -15.597 1.00 0.00 H +ATOM 780 CD2 LEU A 88 101.884 6.509 -13.984 1.00 58.60 C +ATOM 781 1HD2 LEU A 88 102.601 6.874 -14.719 1.00 0.00 H +ATOM 782 2HD2 LEU A 88 102.288 6.645 -12.981 1.00 0.00 H +ATOM 783 3HD2 LEU A 88 101.690 5.451 -14.158 1.00 0.00 H +ATOM 784 N GLN A 89 97.539 8.835 -12.965 1.00 63.36 N +ATOM 785 H GLN A 89 97.333 8.631 -13.964 1.00 0.00 H +ATOM 786 CA GLN A 89 96.527 8.548 -11.953 1.00 66.16 C +ATOM 787 HA GLN A 89 96.917 8.929 -11.009 1.00 0.00 H +ATOM 788 C GLN A 89 96.276 7.056 -11.780 1.00 68.26 C +ATOM 789 O GLN A 89 96.159 6.319 -12.762 1.00 68.67 O +ATOM 790 CB GLN A 89 95.208 9.252 -12.295 1.00 66.28 C +ATOM 791 HB1 GLN A 89 95.391 9.915 -13.141 1.00 0.00 H +ATOM 792 HB2 GLN A 89 94.485 8.489 -12.583 1.00 0.00 H +ATOM 793 CG GLN A 89 94.586 10.090 -11.163 1.00 67.64 C +ATOM 794 HG1 GLN A 89 94.819 11.139 -11.345 1.00 0.00 H +ATOM 795 HG2 GLN A 89 93.505 9.950 -11.186 1.00 0.00 H +ATOM 796 CD GLN A 89 95.088 9.721 -9.773 1.00 70.05 C +ATOM 797 OE1 GLN A 89 96.155 10.173 -9.344 1.00 70.66 O +ATOM 798 NE2 GLN A 89 94.311 8.912 -9.056 1.00 69.27 N +ATOM 799 1HE2 GLN A 89 94.594 8.637 -8.094 1.00 0.00 H +ATOM 800 2HE2 GLN A 89 93.421 8.555 -9.458 1.00 0.00 H +ATOM 801 N ASP A 90 96.197 6.622 -10.524 1.00 70.36 N +ATOM 802 H ASP A 90 96.463 7.266 -9.752 1.00 0.00 H +ATOM 803 CA ASP A 90 95.749 5.271 -10.195 1.00 72.25 C +ATOM 804 HA ASP A 90 96.280 4.544 -10.810 1.00 0.00 H +ATOM 805 C ASP A 90 94.234 5.227 -10.457 1.00 73.44 C +ATOM 806 O ASP A 90 93.442 5.775 -9.680 1.00 73.80 O +ATOM 807 CB ASP A 90 96.056 4.901 -8.733 1.00 72.44 C +ATOM 808 HB1 ASP A 90 95.152 5.051 -8.143 1.00 0.00 H +ATOM 809 HB2 ASP A 90 96.341 3.850 -8.697 1.00 0.00 H +ATOM 810 CG ASP A 90 97.185 5.730 -8.106 1.00 74.90 C +ATOM 811 OD1 ASP A 90 97.606 6.761 -8.678 1.00 77.08 O +ATOM 812 OD2 ASP A 90 97.645 5.343 -7.007 1.00 74.99 O +ATOM 813 N LYS A 91 93.846 4.582 -11.558 1.00 74.09 N +ATOM 814 H LYS A 91 94.536 3.976 -12.047 1.00 0.00 H +ATOM 815 CA LYS A 91 92.486 4.688 -12.113 1.00 74.54 C +ATOM 816 HA LYS A 91 92.315 5.762 -12.191 1.00 0.00 H +ATOM 817 C LYS A 91 91.339 4.185 -11.220 1.00 74.60 C +ATOM 818 O LYS A 91 90.198 4.636 -11.364 1.00 74.39 O +ATOM 819 CB LYS A 91 92.418 4.012 -13.489 1.00 74.91 C +ATOM 820 HB1 LYS A 91 93.119 4.500 -14.167 1.00 0.00 H +ATOM 821 HB2 LYS A 91 92.681 2.959 -13.388 1.00 0.00 H +ATOM 822 N ARG A 92 91.637 3.255 -10.314 1.00 74.49 N +ATOM 823 H ARG A 92 92.608 2.886 -10.267 1.00 0.00 H +ATOM 824 CA ARG A 92 90.630 2.738 -9.380 1.00 74.26 C +ATOM 825 HA ARG A 92 89.646 2.987 -9.777 1.00 0.00 H +ATOM 826 C ARG A 92 90.753 3.403 -8.002 1.00 73.89 C +ATOM 827 O ARG A 92 90.396 2.814 -6.973 1.00 74.12 O +ATOM 828 CB ARG A 92 90.727 1.211 -9.267 1.00 74.46 C +ATOM 829 HB1 ARG A 92 90.561 0.764 -10.247 1.00 0.00 H +ATOM 830 HB2 ARG A 92 91.718 0.937 -8.904 1.00 0.00 H +ATOM 831 N PHE A 93 91.274 4.632 -8.002 1.00 72.97 N +ATOM 832 H PHE A 93 91.568 5.041 -8.912 1.00 0.00 H +ATOM 833 CA PHE A 93 91.455 5.437 -6.791 1.00 71.91 C +ATOM 834 HA PHE A 93 90.817 5.025 -6.009 1.00 0.00 H +ATOM 835 C PHE A 93 91.080 6.891 -7.104 1.00 70.07 C +ATOM 836 O PHE A 93 90.945 7.266 -8.272 1.00 70.22 O +ATOM 837 CB PHE A 93 92.915 5.399 -6.295 1.00 72.52 C +ATOM 838 HB1 PHE A 93 93.498 6.093 -6.901 1.00 0.00 H +ATOM 839 HB2 PHE A 93 92.929 5.726 -5.255 1.00 0.00 H +ATOM 840 CG PHE A 93 93.577 4.035 -6.370 1.00 74.55 C +ATOM 841 CD1 PHE A 93 93.796 3.409 -7.599 1.00 75.27 C +ATOM 842 HD1 PHE A 93 93.476 3.905 -8.515 1.00 0.00 H +ATOM 843 CD2 PHE A 93 94.017 3.397 -5.214 1.00 75.45 C +ATOM 844 HD2 PHE A 93 93.871 3.875 -4.245 1.00 0.00 H +ATOM 845 CE1 PHE A 93 94.415 2.165 -7.677 1.00 75.26 C +ATOM 846 HE1 PHE A 93 94.563 1.687 -8.645 1.00 0.00 H +ATOM 847 CE2 PHE A 93 94.645 2.149 -5.283 1.00 75.62 C +ATOM 848 HE2 PHE A 93 94.979 1.656 -4.370 1.00 0.00 H +ATOM 849 CZ PHE A 93 94.843 1.536 -6.518 1.00 74.74 C +ATOM 850 HZ PHE A 93 95.333 0.564 -6.573 1.00 0.00 H +ATOM 851 N LYS A 94 90.921 7.704 -6.063 1.00 67.79 N +ATOM 852 H LYS A 94 90.970 7.308 -5.103 1.00 0.00 H +ATOM 853 CA LYS A 94 90.679 9.138 -6.227 1.00 65.44 C +ATOM 854 HA LYS A 94 90.340 9.303 -7.250 1.00 0.00 H +ATOM 855 C LYS A 94 91.964 9.949 -6.015 1.00 63.01 C +ATOM 856 O LYS A 94 92.849 9.548 -5.246 1.00 63.17 O +ATOM 857 CB LYS A 94 89.592 9.611 -5.258 1.00 65.72 C +ATOM 858 HB1 LYS A 94 88.668 9.069 -5.459 1.00 0.00 H +ATOM 859 HB2 LYS A 94 89.912 9.420 -4.234 1.00 0.00 H +ATOM 860 N ASN A 95 92.061 11.087 -6.699 1.00 59.55 N +ATOM 861 H ASN A 95 91.307 11.344 -7.367 1.00 0.00 H +ATOM 862 CA ASN A 95 93.201 11.982 -6.533 1.00 56.15 C +ATOM 863 HA ASN A 95 94.076 11.382 -6.285 1.00 0.00 H +ATOM 864 C ASN A 95 92.969 12.957 -5.376 1.00 53.24 C +ATOM 865 O ASN A 95 91.978 13.693 -5.359 1.00 52.73 O +ATOM 866 CB ASN A 95 93.491 12.727 -7.840 1.00 55.72 C +ATOM 867 HB1 ASN A 95 93.577 11.998 -8.645 1.00 0.00 H +ATOM 868 HB2 ASN A 95 92.660 13.401 -8.049 1.00 0.00 H +ATOM 869 CG ASN A 95 94.776 13.542 -7.782 1.00 55.79 C +ATOM 870 OD1 ASN A 95 94.739 14.745 -7.547 1.00 55.86 O +ATOM 871 ND2 ASN A 95 95.913 12.891 -8.007 1.00 55.13 N +ATOM 872 1HD2 ASN A 95 96.818 13.403 -7.988 1.00 0.00 H +ATOM 873 2HD2 ASN A 95 95.898 11.870 -8.202 1.00 0.00 H +ATOM 874 N ARG A 96 93.884 12.937 -4.410 1.00 50.46 N +ATOM 875 H ARG A 96 94.682 12.276 -4.497 1.00 0.00 H +ATOM 876 CA ARG A 96 93.821 13.802 -3.229 1.00 47.96 C +ATOM 877 HA ARG A 96 92.862 13.639 -2.737 1.00 0.00 H +ATOM 878 C ARG A 96 93.922 15.276 -3.623 1.00 45.42 C +ATOM 879 O ARG A 96 93.167 16.117 -3.126 1.00 45.48 O +ATOM 880 CB ARG A 96 94.965 13.453 -2.274 1.00 48.22 C +ATOM 881 HB1 ARG A 96 95.408 12.515 -2.608 1.00 0.00 H +ATOM 882 HB2 ARG A 96 95.709 14.247 -2.335 1.00 0.00 H +ATOM 883 CG ARG A 96 94.568 13.293 -0.818 1.00 49.17 C +ATOM 884 HG1 ARG A 96 94.142 14.227 -0.452 1.00 0.00 H +ATOM 885 HG2 ARG A 96 93.828 12.498 -0.727 1.00 0.00 H +ATOM 886 CD ARG A 96 95.798 12.939 0.003 1.00 48.83 C +ATOM 887 HD1 ARG A 96 96.003 13.758 0.693 1.00 0.00 H +ATOM 888 HD2 ARG A 96 96.644 12.815 -0.673 1.00 0.00 H +ATOM 889 NE ARG A 96 95.633 11.708 0.775 1.00 46.74 N +ATOM 890 HE ARG A 96 94.688 11.274 0.800 1.00 0.00 H +ATOM 891 CZ ARG A 96 96.613 11.106 1.448 1.00 47.96 C +ATOM 892 NH1 ARG A 96 97.842 11.615 1.458 1.00 45.86 N +ATOM 893 1HH1 ARG A 96 98.046 12.492 0.937 1.00 0.00 H +ATOM 894 2HH1 ARG A 96 98.599 11.136 1.987 1.00 0.00 H +ATOM 895 NH2 ARG A 96 96.367 9.989 2.119 1.00 47.19 N +ATOM 896 1HH2 ARG A 96 95.409 9.583 2.120 1.00 0.00 H +ATOM 897 2HH2 ARG A 96 97.132 9.519 2.644 1.00 0.00 H +ATOM 898 N GLU A 97 94.855 15.572 -4.525 1.00 43.09 N +ATOM 899 H GLU A 97 95.436 14.803 -4.916 1.00 0.00 H +ATOM 900 CA GLU A 97 95.091 16.936 -4.985 1.00 41.65 C +ATOM 901 HA GLU A 97 95.287 17.551 -4.107 1.00 0.00 H +ATOM 902 C GLU A 97 93.860 17.518 -5.681 1.00 40.16 C +ATOM 903 O GLU A 97 93.487 18.666 -5.428 1.00 39.37 O +ATOM 904 CB GLU A 97 96.321 16.998 -5.895 1.00 41.39 C +ATOM 905 HB1 GLU A 97 97.176 16.600 -5.348 1.00 0.00 H +ATOM 906 HB2 GLU A 97 96.133 16.379 -6.772 1.00 0.00 H +ATOM 907 CG GLU A 97 96.661 18.410 -6.363 1.00 42.38 C +ATOM 908 HG1 GLU A 97 95.844 18.775 -6.985 1.00 0.00 H +ATOM 909 HG2 GLU A 97 96.763 19.050 -5.487 1.00 0.00 H +ATOM 910 CD GLU A 97 97.944 18.481 -7.163 1.00 41.38 C +ATOM 911 OE1 GLU A 97 98.458 17.426 -7.586 1.00 41.32 O +ATOM 912 OE2 GLU A 97 98.445 19.603 -7.364 1.00 43.53 O +ATOM 913 N LEU A 98 93.229 16.717 -6.537 1.00 39.23 N +ATOM 914 H LEU A 98 93.633 15.781 -6.745 1.00 0.00 H +ATOM 915 CA LEU A 98 91.984 17.116 -7.193 1.00 38.77 C +ATOM 916 HA LEU A 98 92.197 18.034 -7.740 1.00 0.00 H +ATOM 917 C LEU A 98 90.876 17.434 -6.184 1.00 38.21 C +ATOM 918 O LEU A 98 90.286 18.517 -6.240 1.00 37.83 O +ATOM 919 CB LEU A 98 91.518 16.054 -8.203 1.00 38.92 C +ATOM 920 HB1 LEU A 98 92.294 15.958 -8.962 1.00 0.00 H +ATOM 921 HB2 LEU A 98 91.418 15.111 -7.666 1.00 0.00 H +ATOM 922 CG LEU A 98 90.191 16.318 -8.928 1.00 40.31 C +ATOM 923 HG LEU A 98 89.437 16.528 -8.169 1.00 0.00 H +ATOM 924 CD1 LEU A 98 90.288 17.549 -9.836 1.00 35.72 C +ATOM 925 1HD1 LEU A 98 90.535 18.424 -9.235 1.00 0.00 H +ATOM 926 2HD1 LEU A 98 91.066 17.388 -10.583 1.00 0.00 H +ATOM 927 3HD1 LEU A 98 89.332 17.708 -10.334 1.00 0.00 H +ATOM 928 CD2 LEU A 98 89.729 15.083 -9.710 1.00 38.49 C +ATOM 929 1HD2 LEU A 98 90.484 14.821 -10.451 1.00 0.00 H +ATOM 930 2HD2 LEU A 98 89.589 14.250 -9.021 1.00 0.00 H +ATOM 931 3HD2 LEU A 98 88.787 15.304 -10.212 1.00 0.00 H +ATOM 932 N GLN A 99 90.624 16.505 -5.264 0.50 37.99 N +ATOM 933 H GLN A 99 91.193 15.635 -5.265 1.00 0.00 H +ATOM 934 CA GLN A 99 89.579 16.659 -4.252 0.50 37.99 C +ATOM 935 HA GLN A 99 88.637 16.798 -4.783 1.00 0.00 H +ATOM 936 C GLN A 99 89.794 17.899 -3.382 0.50 37.52 C +ATOM 937 O GLN A 99 88.834 18.573 -3.005 0.50 37.26 O +ATOM 938 CB GLN A 99 89.474 15.399 -3.382 0.50 38.30 C +ATOM 939 HB1 GLN A 99 90.415 15.280 -2.845 1.00 0.00 H +ATOM 940 HB2 GLN A 99 88.666 15.550 -2.666 1.00 0.00 H +ATOM 941 CG GLN A 99 89.195 14.095 -4.146 0.50 40.98 C +ATOM 942 HG1 GLN A 99 89.943 13.989 -4.931 1.00 0.00 H +ATOM 943 HG2 GLN A 99 89.281 13.262 -3.449 1.00 0.00 H +ATOM 944 CD GLN A 99 87.812 14.045 -4.788 0.50 43.42 C +ATOM 945 OE1 GLN A 99 86.894 13.415 -4.258 0.50 44.94 O +ATOM 946 NE2 GLN A 99 87.657 14.709 -5.933 0.50 41.67 N +ATOM 947 1HE2 GLN A 99 86.735 14.708 -6.414 1.00 0.00 H +ATOM 948 2HE2 GLN A 99 88.458 15.228 -6.346 1.00 0.00 H +ATOM 949 N ILE A 100 91.058 18.190 -3.078 1.00 37.63 N +ATOM 950 H ILE A 100 91.805 17.527 -3.369 1.00 0.00 H +ATOM 951 CA ILE A 100 91.441 19.400 -2.354 1.00 37.44 C +ATOM 952 HA ILE A 100 90.786 19.506 -1.489 1.00 0.00 H +ATOM 953 C ILE A 100 91.239 20.644 -3.226 1.00 37.89 C +ATOM 954 O ILE A 100 90.568 21.586 -2.805 1.00 37.76 O +ATOM 955 CB ILE A 100 92.893 19.290 -1.807 1.00 37.90 C +ATOM 956 HB ILE A 100 93.527 18.827 -2.563 1.00 0.00 H +ATOM 957 CG1 ILE A 100 92.906 18.397 -0.552 1.00 37.20 C +ATOM 958 1HG1 ILE A 100 92.523 18.983 0.283 1.00 0.00 H +ATOM 959 2HG1 ILE A 100 92.244 17.550 -0.733 1.00 0.00 H +ATOM 960 CG2 ILE A 100 93.479 20.680 -1.525 1.00 37.47 C +ATOM 961 1HG2 ILE A 100 93.495 21.260 -2.448 1.00 0.00 H +ATOM 962 2HG2 ILE A 100 92.863 21.189 -0.784 1.00 0.00 H +ATOM 963 3HG2 ILE A 100 94.495 20.574 -1.144 1.00 0.00 H +ATOM 964 CD1 ILE A 100 94.257 17.858 -0.163 1.00 40.04 C +ATOM 965 1HD1 ILE A 100 94.654 17.254 -0.979 1.00 0.00 H +ATOM 966 2HD1 ILE A 100 94.934 18.688 0.039 1.00 0.00 H +ATOM 967 3HD1 ILE A 100 94.158 17.243 0.731 1.00 0.00 H +ATOM 968 N MET A 101 91.775 20.622 -4.448 1.00 39.03 N +ATOM 969 H MET A 101 92.250 19.755 -4.772 1.00 0.00 H +ATOM 970 CA MET A 101 91.718 21.781 -5.353 1.00 41.11 C +ATOM 971 HA MET A 101 92.203 22.595 -4.814 1.00 0.00 H +ATOM 972 C MET A 101 90.295 22.233 -5.672 1.00 42.59 C +ATOM 973 O MET A 101 90.039 23.432 -5.823 1.00 43.28 O +ATOM 974 CB MET A 101 92.471 21.503 -6.656 1.00 41.60 C +ATOM 975 HB1 MET A 101 92.144 20.536 -7.038 1.00 0.00 H +ATOM 976 HB2 MET A 101 92.211 22.282 -7.373 1.00 0.00 H +ATOM 977 CG MET A 101 93.989 21.472 -6.516 1.00 44.85 C +ATOM 978 HG1 MET A 101 94.420 21.183 -7.475 1.00 0.00 H +ATOM 979 HG2 MET A 101 94.253 20.730 -5.762 1.00 0.00 H +ATOM 980 SD MET A 101 94.688 23.056 -6.029 1.00 55.03 S +ATOM 981 CE MET A 101 94.571 23.979 -7.559 1.00 49.97 C +ATOM 982 HE1 MET A 101 95.147 23.472 -8.333 1.00 0.00 H +ATOM 983 HE2 MET A 101 93.527 24.043 -7.864 1.00 0.00 H +ATOM 984 HE3 MET A 101 94.968 24.983 -7.408 1.00 0.00 H +ATOM 985 N ARG A 102 89.378 21.272 -5.765 1.00 43.43 N +ATOM 986 H ARG A 102 89.673 20.283 -5.634 1.00 0.00 H +ATOM 987 CA ARG A 102 87.969 21.557 -6.045 1.00 44.50 C +ATOM 988 HA ARG A 102 87.964 22.209 -6.918 1.00 0.00 H +ATOM 989 C ARG A 102 87.268 22.315 -4.922 1.00 44.60 C +ATOM 990 O ARG A 102 86.294 23.018 -5.171 1.00 44.83 O +ATOM 991 CB ARG A 102 87.206 20.268 -6.358 1.00 44.86 C +ATOM 992 HB1 ARG A 102 87.331 19.583 -5.519 1.00 0.00 H +ATOM 993 HB2 ARG A 102 86.150 20.513 -6.471 1.00 0.00 H +ATOM 994 CG ARG A 102 87.673 19.566 -7.623 1.00 47.87 C +ATOM 995 HG1 ARG A 102 87.660 20.273 -8.452 1.00 0.00 H +ATOM 996 HG2 ARG A 102 88.689 19.199 -7.476 1.00 0.00 H +ATOM 997 CD ARG A 102 86.768 18.406 -7.946 1.00 52.21 C +ATOM 998 HD1 ARG A 102 86.464 17.921 -7.018 1.00 0.00 H +ATOM 999 HD2 ARG A 102 87.310 17.692 -8.567 1.00 0.00 H +ATOM 1000 NE ARG A 102 85.580 18.857 -8.662 1.00 57.60 N +ATOM 1001 HE ARG A 102 85.692 19.635 -9.342 1.00 0.00 H +ATOM 1002 CZ ARG A 102 84.364 18.343 -8.506 1.00 61.80 C +ATOM 1003 NH1 ARG A 102 84.152 17.356 -7.638 1.00 63.26 N +ATOM 1004 1HH1 ARG A 102 84.941 16.980 -7.075 1.00 0.00 H +ATOM 1005 2HH1 ARG A 102 83.197 16.961 -7.523 1.00 0.00 H +ATOM 1006 NH2 ARG A 102 83.353 18.832 -9.212 1.00 62.16 N +ATOM 1007 1HH2 ARG A 102 83.515 19.611 -9.881 1.00 0.00 H +ATOM 1008 2HH2 ARG A 102 82.398 18.436 -9.096 1.00 0.00 H +ATOM 1009 N LYS A 103 87.769 22.177 -3.696 1.00 45.17 N +ATOM 1010 H LYS A 103 88.612 21.583 -3.564 1.00 0.00 H +ATOM 1011 CA LYS A 103 87.174 22.833 -2.523 1.00 45.54 C +ATOM 1012 HA LYS A 103 86.096 22.778 -2.673 1.00 0.00 H +ATOM 1013 C LYS A 103 87.573 24.299 -2.385 1.00 44.94 C +ATOM 1014 O LYS A 103 86.898 25.073 -1.696 1.00 44.87 O +ATOM 1015 CB LYS A 103 87.601 22.121 -1.242 1.00 45.83 C +ATOM 1016 HB1 LYS A 103 88.670 21.918 -1.312 1.00 0.00 H +ATOM 1017 HB2 LYS A 103 87.414 22.795 -0.406 1.00 0.00 H +ATOM 1018 CG LYS A 103 86.900 20.818 -0.953 1.00 49.64 C +ATOM 1019 HG1 LYS A 103 85.832 20.926 -1.144 1.00 0.00 H +ATOM 1020 HG2 LYS A 103 87.305 20.034 -1.593 1.00 0.00 H +ATOM 1021 CD LYS A 103 87.124 20.454 0.504 1.00 54.15 C +ATOM 1022 HD1 LYS A 103 88.119 20.786 0.800 1.00 0.00 H +ATOM 1023 HD2 LYS A 103 86.377 20.963 1.113 1.00 0.00 H +ATOM 1024 CE LYS A 103 87.015 18.965 0.742 1.00 58.18 C +ATOM 1025 HE1 LYS A 103 87.584 18.435 -0.022 1.00 0.00 H +ATOM 1026 HE2 LYS A 103 85.968 18.666 0.687 1.00 0.00 H +ATOM 1027 NZ LYS A 103 87.557 18.622 2.089 1.00 61.19 N +ATOM 1028 HZ1 LYS A 103 88.556 18.905 2.142 1.00 0.00 H +ATOM 1029 HZ2 LYS A 103 87.014 19.126 2.819 1.00 0.00 H +ATOM 1030 HZ3 LYS A 103 87.477 17.596 2.243 1.00 0.00 H +ATOM 1031 N LEU A 104 88.678 24.668 -3.027 1.00 44.37 N +ATOM 1032 H LEU A 104 89.084 24.033 -3.744 1.00 0.00 H +ATOM 1033 CA LEU A 104 89.333 25.940 -2.750 1.00 43.61 C +ATOM 1034 HA LEU A 104 88.967 26.265 -1.776 1.00 0.00 H +ATOM 1035 C LEU A 104 88.962 27.039 -3.730 1.00 43.81 C +ATOM 1036 O LEU A 104 88.926 26.832 -4.940 1.00 44.17 O +ATOM 1037 CB LEU A 104 90.855 25.762 -2.688 1.00 42.90 C +ATOM 1038 HB1 LEU A 104 91.202 25.585 -3.706 1.00 0.00 H +ATOM 1039 HB2 LEU A 104 91.276 26.697 -2.319 1.00 0.00 H +ATOM 1040 CG LEU A 104 91.415 24.632 -1.812 1.00 41.24 C +ATOM 1041 HG LEU A 104 90.920 23.713 -2.124 1.00 0.00 H +ATOM 1042 CD1 LEU A 104 92.918 24.482 -2.029 1.00 39.53 C +ATOM 1043 1HD1 LEU A 104 93.111 24.248 -3.076 1.00 0.00 H +ATOM 1044 2HD1 LEU A 104 93.417 25.415 -1.766 1.00 0.00 H +ATOM 1045 3HD1 LEU A 104 93.296 23.676 -1.400 1.00 0.00 H +ATOM 1046 CD2 LEU A 104 91.090 24.816 -0.326 1.00 41.88 C +ATOM 1047 1HD2 LEU A 104 91.519 25.754 0.025 1.00 0.00 H +ATOM 1048 2HD2 LEU A 104 90.008 24.837 -0.192 1.00 0.00 H +ATOM 1049 3HD2 LEU A 104 91.512 23.987 0.242 1.00 0.00 H +ATOM 1050 N ASP A 105 88.667 28.210 -3.181 1.00 44.17 N +ATOM 1051 H ASP A 105 88.587 28.273 -2.146 1.00 0.00 H +ATOM 1052 CA ASP A 105 88.452 29.408 -3.974 1.00 44.04 C +ATOM 1053 HA ASP A 105 89.009 29.331 -4.908 1.00 0.00 H +ATOM 1054 C ASP A 105 88.937 30.598 -3.170 1.00 42.35 C +ATOM 1055 O ASP A 105 88.244 31.069 -2.268 1.00 42.93 O +ATOM 1056 CB ASP A 105 86.978 29.574 -4.352 1.00 44.81 C +ATOM 1057 HB1 ASP A 105 86.672 28.716 -4.951 1.00 0.00 H +ATOM 1058 HB2 ASP A 105 86.384 29.608 -3.439 1.00 0.00 H +ATOM 1059 CG ASP A 105 86.721 30.843 -5.149 1.00 48.29 C +ATOM 1060 OD1 ASP A 105 87.578 31.219 -5.981 1.00 49.81 O +ATOM 1061 OD2 ASP A 105 85.665 31.474 -4.931 1.00 53.56 O +ATOM 1062 N HIS A 106 90.134 31.069 -3.501 1.00 40.56 N +ATOM 1063 H HIS A 106 90.609 30.680 -4.340 1.00 0.00 H +ATOM 1064 CA HIS A 106 90.808 32.110 -2.734 1.00 39.99 C +ATOM 1065 HA HIS A 106 90.056 32.814 -2.378 1.00 0.00 H +ATOM 1066 C HIS A 106 91.800 32.871 -3.606 1.00 39.73 C +ATOM 1067 O HIS A 106 92.543 32.270 -4.388 1.00 39.84 O +ATOM 1068 CB HIS A 106 91.530 31.493 -1.527 1.00 39.72 C +ATOM 1069 HB1 HIS A 106 90.842 30.811 -1.027 1.00 0.00 H +ATOM 1070 HB2 HIS A 106 92.392 30.935 -1.891 1.00 0.00 H +ATOM 1071 CG HIS A 106 92.008 32.500 -0.526 1.00 38.14 C +ATOM 1072 ND1 HIS A 106 93.267 33.060 -0.574 1.00 34.22 N +ATOM 1073 CD2 HIS A 106 91.394 33.046 0.551 1.00 37.72 C +ATOM 1074 HD2 HIS A 106 90.383 32.831 0.897 1.00 0.00 H +ATOM 1075 CE1 HIS A 106 93.409 33.905 0.431 1.00 36.10 C +ATOM 1076 HE1 HIS A 106 94.302 34.490 0.651 1.00 0.00 H +ATOM 1077 NE2 HIS A 106 92.284 33.921 1.125 1.00 34.83 N +ATOM 1078 N CYS A 107 91.817 34.193 -3.453 1.00 39.72 N +ATOM 1079 H CYS A 107 91.185 34.621 -2.747 1.00 0.00 H +ATOM 1080 CA CYS A 107 92.691 35.073 -4.239 1.00 39.87 C +ATOM 1081 HA CYS A 107 92.479 34.848 -5.284 1.00 0.00 H +ATOM 1082 C CYS A 107 94.202 34.803 -4.058 1.00 38.87 C +ATOM 1083 O CYS A 107 95.016 35.237 -4.884 1.00 38.57 O +ATOM 1084 CB CYS A 107 92.369 36.542 -3.934 1.00 40.26 C +ATOM 1085 HB1 CYS A 107 91.296 36.690 -4.056 1.00 0.00 H +ATOM 1086 HB2 CYS A 107 92.905 37.166 -4.649 1.00 0.00 H +ATOM 1087 SG CYS A 107 92.833 37.070 -2.251 1.00 47.54 S +ATOM 1088 HG CYS A 107 94.192 36.906 -2.077 1.00 0.00 H +ATOM 1089 N ASN A 108 94.570 34.096 -2.988 1.00 37.86 N +ATOM 1090 H ASN A 108 93.845 33.805 -2.301 1.00 0.00 H +ATOM 1091 CA ASN A 108 95.971 33.717 -2.752 1.00 37.15 C +ATOM 1092 HA ASN A 108 96.540 34.235 -3.524 1.00 0.00 H +ATOM 1093 C ASN A 108 96.268 32.233 -2.952 1.00 37.03 C +ATOM 1094 O ASN A 108 97.303 31.721 -2.497 1.00 36.55 O +ATOM 1095 CB ASN A 108 96.446 34.186 -1.373 1.00 37.05 C +ATOM 1096 HB1 ASN A 108 95.821 33.720 -0.611 1.00 0.00 H +ATOM 1097 HB2 ASN A 108 97.481 33.873 -1.234 1.00 0.00 H +ATOM 1098 CG ASN A 108 96.368 35.689 -1.213 1.00 35.40 C +ATOM 1099 OD1 ASN A 108 95.676 36.184 -0.330 1.00 33.37 O +ATOM 1100 ND2 ASN A 108 97.057 36.422 -2.087 1.00 30.80 N +ATOM 1101 1HD2 ASN A 108 97.021 37.460 -2.037 1.00 0.00 H +ATOM 1102 2HD2 ASN A 108 97.630 35.956 -2.819 1.00 0.00 H +ATOM 1103 N ILE A 109 95.357 31.552 -3.641 1.00 36.70 N +ATOM 1104 H ILE A 109 94.463 32.018 -3.894 1.00 0.00 H +ATOM 1105 CA ILE A 109 95.576 30.171 -4.051 1.00 36.94 C +ATOM 1106 HA ILE A 109 96.605 29.896 -3.820 1.00 0.00 H +ATOM 1107 C ILE A 109 95.357 30.055 -5.555 1.00 36.80 C +ATOM 1108 O ILE A 109 94.397 30.613 -6.099 1.00 35.88 O +ATOM 1109 CB ILE A 109 94.681 29.176 -3.258 1.00 37.04 C +ATOM 1110 HB ILE A 109 93.641 29.469 -3.402 1.00 0.00 H +ATOM 1111 CG1 ILE A 109 95.030 29.232 -1.765 1.00 37.16 C +ATOM 1112 1HG1 ILE A 109 95.980 28.719 -1.617 1.00 0.00 H +ATOM 1113 2HG1 ILE A 109 95.135 30.278 -1.478 1.00 0.00 H +ATOM 1114 CG2 ILE A 109 94.856 27.739 -3.775 1.00 38.05 C +ATOM 1115 1HG2 ILE A 109 94.577 27.696 -4.828 1.00 0.00 H +ATOM 1116 2HG2 ILE A 109 95.897 27.438 -3.662 1.00 0.00 H +ATOM 1117 3HG2 ILE A 109 94.218 27.067 -3.201 1.00 0.00 H +ATOM 1118 CD1 ILE A 109 94.011 28.599 -0.868 1.00 37.66 C +ATOM 1119 1HD1 ILE A 109 93.055 29.107 -0.991 1.00 0.00 H +ATOM 1120 2HD1 ILE A 109 93.901 27.547 -1.131 1.00 0.00 H +ATOM 1121 3HD1 ILE A 109 94.338 28.684 0.168 1.00 0.00 H +ATOM 1122 N VAL A 110 96.271 29.347 -6.217 1.00 37.16 N +ATOM 1123 H VAL A 110 97.087 28.970 -5.693 1.00 0.00 H +ATOM 1124 CA VAL A 110 96.173 29.080 -7.646 1.00 38.80 C +ATOM 1125 HA VAL A 110 96.266 30.012 -8.204 1.00 0.00 H +ATOM 1126 C VAL A 110 94.788 28.484 -7.967 1.00 40.46 C +ATOM 1127 O VAL A 110 94.352 27.518 -7.328 1.00 40.49 O +ATOM 1128 CB VAL A 110 97.347 28.165 -8.113 1.00 38.82 C +ATOM 1129 HB VAL A 110 98.254 28.536 -7.636 1.00 0.00 H +ATOM 1130 CG1 VAL A 110 97.156 26.708 -7.650 1.00 38.37 C +ATOM 1131 1HG1 VAL A 110 97.109 26.677 -6.561 1.00 0.00 H +ATOM 1132 2HG1 VAL A 110 96.228 26.315 -8.066 1.00 0.00 H +ATOM 1133 3HG1 VAL A 110 97.995 26.105 -7.996 1.00 0.00 H +ATOM 1134 CG2 VAL A 110 97.555 28.251 -9.617 1.00 39.46 C +ATOM 1135 1HG2 VAL A 110 96.645 27.934 -10.127 1.00 0.00 H +ATOM 1136 2HG2 VAL A 110 97.788 29.280 -9.892 1.00 0.00 H +ATOM 1137 3HG2 VAL A 110 98.381 27.601 -9.906 1.00 0.00 H +ATOM 1138 N ARG A 111 94.083 29.087 -8.921 1.00 42.15 N +ATOM 1139 H ARG A 111 94.505 29.879 -9.447 1.00 0.00 H +ATOM 1140 CA ARG A 111 92.718 28.651 -9.243 1.00 43.95 C +ATOM 1141 HA ARG A 111 92.269 28.336 -8.301 1.00 0.00 H +ATOM 1142 C ARG A 111 92.702 27.458 -10.193 1.00 42.63 C +ATOM 1143 O ARG A 111 93.340 27.493 -11.245 1.00 42.14 O +ATOM 1144 CB ARG A 111 91.878 29.799 -9.824 1.00 44.33 C +ATOM 1145 HB1 ARG A 111 91.975 30.665 -9.170 1.00 0.00 H +ATOM 1146 HB2 ARG A 111 92.265 30.047 -10.812 1.00 0.00 H +ATOM 1147 CG ARG A 111 90.390 29.450 -9.956 1.00 47.41 C +ATOM 1148 HG1 ARG A 111 90.269 28.750 -10.783 1.00 0.00 H +ATOM 1149 HG2 ARG A 111 90.061 28.977 -9.031 1.00 0.00 H +ATOM 1150 CD ARG A 111 89.511 30.669 -10.219 1.00 46.41 C +ATOM 1151 HD1 ARG A 111 89.902 31.510 -9.646 1.00 0.00 H +ATOM 1152 HD2 ARG A 111 88.497 30.445 -9.887 1.00 0.00 H +ATOM 1153 NE ARG A 111 89.466 31.049 -11.633 1.00 58.35 N +ATOM 1154 HE ARG A 111 89.041 30.374 -12.300 1.00 0.00 H +ATOM 1155 CZ ARG A 111 89.930 32.198 -12.127 1.00 62.24 C +ATOM 1156 NH1 ARG A 111 90.487 33.106 -11.329 1.00 65.42 N +ATOM 1157 1HH1 ARG A 111 90.564 32.924 -10.308 1.00 0.00 H +ATOM 1158 2HH1 ARG A 111 90.845 33.998 -11.726 1.00 0.00 H +ATOM 1159 NH2 ARG A 111 89.838 32.445 -13.429 1.00 63.62 N +ATOM 1160 1HH2 ARG A 111 89.405 31.743 -14.062 1.00 0.00 H +ATOM 1161 2HH2 ARG A 111 90.199 33.340 -13.815 1.00 0.00 H +ATOM 1162 N LEU A 112 91.982 26.405 -9.797 1.00 41.90 N +ATOM 1163 H LEU A 112 91.626 26.378 -8.820 1.00 0.00 H +ATOM 1164 CA LEU A 112 91.678 25.290 -10.692 1.00 41.23 C +ATOM 1165 HA LEU A 112 92.567 25.071 -11.283 1.00 0.00 H +ATOM 1166 C LEU A 112 90.532 25.680 -11.625 1.00 40.94 C +ATOM 1167 O LEU A 112 89.371 25.751 -11.206 1.00 40.50 O +ATOM 1168 CB LEU A 112 91.325 24.019 -9.907 1.00 41.14 C +ATOM 1169 HB1 LEU A 112 92.176 23.782 -9.268 1.00 0.00 H +ATOM 1170 HB2 LEU A 112 90.459 24.248 -9.286 1.00 0.00 H +ATOM 1171 CG LEU A 112 90.991 22.756 -10.717 1.00 40.46 C +ATOM 1172 HG LEU A 112 90.238 23.036 -11.453 1.00 0.00 H +ATOM 1173 CD1 LEU A 112 92.209 22.234 -11.463 1.00 40.20 C +ATOM 1174 1HD1 LEU A 112 92.569 23.000 -12.150 1.00 0.00 H +ATOM 1175 2HD1 LEU A 112 92.994 21.988 -10.748 1.00 0.00 H +ATOM 1176 3HD1 LEU A 112 91.935 21.341 -12.024 1.00 0.00 H +ATOM 1177 CD2 LEU A 112 90.413 21.672 -9.828 1.00 41.06 C +ATOM 1178 1HD2 LEU A 112 91.139 21.410 -9.058 1.00 0.00 H +ATOM 1179 2HD2 LEU A 112 89.499 22.037 -9.359 1.00 0.00 H +ATOM 1180 3HD2 LEU A 112 90.187 20.792 -10.430 1.00 0.00 H +ATOM 1181 N ARG A 113 90.878 25.947 -12.882 1.00 40.57 N +ATOM 1182 H ARG A 113 91.881 25.884 -13.149 1.00 0.00 H +ATOM 1183 CA ARG A 113 89.900 26.326 -13.904 1.00 41.51 C +ATOM 1184 HA ARG A 113 89.197 27.023 -13.449 1.00 0.00 H +ATOM 1185 C ARG A 113 89.119 25.113 -14.396 1.00 40.77 C +ATOM 1186 O ARG A 113 87.887 25.106 -14.373 1.00 40.74 O +ATOM 1187 CB ARG A 113 90.595 27.019 -15.084 1.00 42.05 C +ATOM 1188 HB1 ARG A 113 91.419 26.387 -15.415 1.00 0.00 H +ATOM 1189 HB2 ARG A 113 89.872 27.125 -15.893 1.00 0.00 H +ATOM 1190 CG ARG A 113 91.154 28.402 -14.756 1.00 46.13 C +ATOM 1191 HG1 ARG A 113 91.653 28.363 -13.788 1.00 0.00 H +ATOM 1192 HG2 ARG A 113 91.874 28.685 -15.524 1.00 0.00 H +ATOM 1193 CD ARG A 113 90.050 29.449 -14.702 1.00 50.41 C +ATOM 1194 HD1 ARG A 113 90.463 30.376 -14.304 1.00 0.00 H +ATOM 1195 HD2 ARG A 113 89.259 29.092 -14.043 1.00 0.00 H +ATOM 1196 NE ARG A 113 89.480 29.715 -16.024 1.00 53.94 N +ATOM 1197 HE ARG A 113 88.647 29.162 -16.311 1.00 0.00 H +ATOM 1198 CZ ARG A 113 89.952 30.615 -16.886 1.00 56.23 C +ATOM 1199 NH1 ARG A 113 91.017 31.355 -16.585 1.00 55.13 N +ATOM 1200 1HH1 ARG A 113 91.491 31.234 -15.667 1.00 0.00 H +ATOM 1201 2HH1 ARG A 113 91.374 32.054 -17.267 1.00 0.00 H +ATOM 1202 NH2 ARG A 113 89.354 30.776 -18.058 1.00 57.26 N +ATOM 1203 1HH2 ARG A 113 88.522 30.202 -18.300 1.00 0.00 H +ATOM 1204 2HH2 ARG A 113 89.717 31.477 -18.735 1.00 0.00 H +ATOM 1205 N TYR A 114 89.849 24.093 -14.836 1.00 40.01 N +ATOM 1206 H TYR A 114 90.885 24.180 -14.830 1.00 0.00 H +ATOM 1207 CA TYR A 114 89.254 22.863 -15.325 1.00 40.21 C +ATOM 1208 HA TYR A 114 88.261 22.782 -14.882 1.00 0.00 H +ATOM 1209 C TYR A 114 90.100 21.660 -14.926 1.00 39.64 C +ATOM 1210 O TYR A 114 91.279 21.797 -14.590 1.00 39.06 O +ATOM 1211 CB TYR A 114 89.143 22.886 -16.857 1.00 40.95 C +ATOM 1212 HB1 TYR A 114 90.154 22.908 -17.265 1.00 0.00 H +ATOM 1213 HB2 TYR A 114 88.646 21.968 -17.170 1.00 0.00 H +ATOM 1214 CG TYR A 114 88.378 24.053 -17.449 1.00 40.93 C +ATOM 1215 CD1 TYR A 114 86.990 24.016 -17.569 1.00 41.41 C +ATOM 1216 HD1 TYR A 114 86.445 23.138 -17.223 1.00 0.00 H +ATOM 1217 CD2 TYR A 114 89.052 25.180 -17.923 1.00 41.85 C +ATOM 1218 HD2 TYR A 114 90.139 25.221 -17.856 1.00 0.00 H +ATOM 1219 CE1 TYR A 114 86.288 25.081 -18.123 1.00 42.08 C +ATOM 1220 HE1 TYR A 114 85.201 25.042 -18.201 1.00 0.00 H +ATOM 1221 CE2 TYR A 114 88.362 26.250 -18.478 1.00 41.59 C +ATOM 1222 HE2 TYR A 114 88.903 27.127 -18.834 1.00 0.00 H +ATOM 1223 CZ TYR A 114 86.984 26.194 -18.576 1.00 43.50 C +ATOM 1224 OH TYR A 114 86.308 27.254 -19.133 1.00 44.45 O +ATOM 1225 HH TYR A 114 85.337 27.062 -19.131 1.00 0.00 H +ATOM 1226 N PHE A 115 89.495 20.477 -14.978 1.00 39.25 N +ATOM 1227 H PHE A 115 88.459 20.436 -15.055 1.00 0.00 H +ATOM 1228 CA PHE A 115 90.260 19.234 -14.929 1.00 38.86 C +ATOM 1229 HA PHE A 115 91.294 19.467 -15.183 1.00 0.00 H +ATOM 1230 C PHE A 115 89.735 18.241 -15.961 1.00 39.04 C +ATOM 1231 O PHE A 115 88.533 18.187 -16.217 1.00 39.35 O +ATOM 1232 CB PHE A 115 90.284 18.631 -13.515 1.00 37.75 C +ATOM 1233 HB1 PHE A 115 90.932 17.755 -13.528 1.00 0.00 H +ATOM 1234 HB2 PHE A 115 90.695 19.375 -12.833 1.00 0.00 H +ATOM 1235 CG PHE A 115 88.935 18.212 -12.998 1.00 37.28 C +ATOM 1236 CD1 PHE A 115 88.109 19.122 -12.343 1.00 36.92 C +ATOM 1237 HD1 PHE A 115 88.444 20.150 -12.205 1.00 0.00 H +ATOM 1238 CD2 PHE A 115 88.497 16.900 -13.147 1.00 36.11 C +ATOM 1239 HD2 PHE A 115 89.136 16.173 -13.648 1.00 0.00 H +ATOM 1240 CE1 PHE A 115 86.859 18.734 -11.861 1.00 34.95 C +ATOM 1241 HE1 PHE A 115 86.215 19.459 -11.362 1.00 0.00 H +ATOM 1242 CE2 PHE A 115 87.257 16.506 -12.665 1.00 35.49 C +ATOM 1243 HE2 PHE A 115 86.925 15.476 -12.794 1.00 0.00 H +ATOM 1244 CZ PHE A 115 86.439 17.423 -12.019 1.00 36.26 C +ATOM 1245 HZ PHE A 115 85.467 17.112 -11.636 1.00 0.00 H +ATOM 1246 N PHE A 116 90.641 17.480 -16.565 1.00 39.37 N +ATOM 1247 H PHE A 116 91.648 17.618 -16.345 1.00 0.00 H +ATOM 1248 CA PHE A 116 90.256 16.453 -17.532 1.00 40.75 C +ATOM 1249 HA PHE A 116 89.276 16.092 -17.219 1.00 0.00 H +ATOM 1250 C PHE A 116 91.195 15.245 -17.517 1.00 42.70 C +ATOM 1251 O PHE A 116 92.336 15.333 -17.059 1.00 42.07 O +ATOM 1252 CB PHE A 116 90.116 17.032 -18.949 1.00 39.74 C +ATOM 1253 HB1 PHE A 116 89.702 16.258 -19.594 1.00 0.00 H +ATOM 1254 HB2 PHE A 116 89.426 17.875 -18.906 1.00 0.00 H +ATOM 1255 CG PHE A 116 91.412 17.512 -19.559 1.00 38.68 C +ATOM 1256 CD1 PHE A 116 91.850 18.817 -19.363 1.00 34.96 C +ATOM 1257 HD1 PHE A 116 91.257 19.497 -18.751 1.00 0.00 H +ATOM 1258 CD2 PHE A 116 92.172 16.666 -20.366 1.00 39.37 C +ATOM 1259 HD2 PHE A 116 91.833 15.646 -20.543 1.00 0.00 H +ATOM 1260 CE1 PHE A 116 93.038 19.268 -19.939 1.00 35.67 C +ATOM 1261 HE1 PHE A 116 93.374 20.290 -19.766 1.00 0.00 H +ATOM 1262 CE2 PHE A 116 93.363 17.107 -20.951 1.00 38.21 C +ATOM 1263 HE2 PHE A 116 93.951 16.432 -21.573 1.00 0.00 H +ATOM 1264 CZ PHE A 116 93.794 18.414 -20.734 1.00 37.76 C +ATOM 1265 HZ PHE A 116 94.721 18.766 -21.186 1.00 0.00 H +ATOM 1266 N TYR A 117 90.700 14.120 -18.027 1.00 44.56 N +ATOM 1267 H TYR A 117 89.737 14.124 -18.420 1.00 0.00 H +ATOM 1268 CA TYR A 117 91.469 12.884 -18.050 1.00 46.11 C +ATOM 1269 HA TYR A 117 92.382 13.061 -17.482 1.00 0.00 H +ATOM 1270 C TYR A 117 91.891 12.487 -19.463 1.00 48.46 C +ATOM 1271 O TYR A 117 91.259 12.880 -20.441 1.00 48.13 O +ATOM 1272 CB TYR A 117 90.676 11.755 -17.392 1.00 44.79 C +ATOM 1273 HB1 TYR A 117 89.709 11.683 -17.889 1.00 0.00 H +ATOM 1274 HB2 TYR A 117 91.226 10.825 -17.534 1.00 0.00 H +ATOM 1275 CG TYR A 117 90.435 11.941 -15.914 1.00 44.58 C +ATOM 1276 CD1 TYR A 117 89.396 12.757 -15.451 1.00 43.90 C +ATOM 1277 HD1 TYR A 117 88.754 13.265 -16.170 1.00 0.00 H +ATOM 1278 CD2 TYR A 117 91.237 11.295 -14.972 1.00 43.25 C +ATOM 1279 HD2 TYR A 117 92.047 10.648 -15.309 1.00 0.00 H +ATOM 1280 CE1 TYR A 117 89.169 12.931 -14.092 1.00 40.85 C +ATOM 1281 HE1 TYR A 117 88.358 13.573 -13.748 1.00 0.00 H +ATOM 1282 CE2 TYR A 117 91.018 11.465 -13.608 1.00 43.37 C +ATOM 1283 HE2 TYR A 117 91.656 10.960 -12.883 1.00 0.00 H +ATOM 1284 CZ TYR A 117 89.981 12.283 -13.178 1.00 42.68 C +ATOM 1285 OH TYR A 117 89.757 12.452 -11.831 1.00 43.04 O +ATOM 1286 HH TYR A 117 88.987 13.060 -11.699 1.00 0.00 H +ATOM 1287 N SER A 118 92.969 11.704 -19.531 1.00 51.84 N +ATOM 1288 H SER A 118 93.432 11.465 -18.631 1.00 0.00 H +ATOM 1289 CA SER A 118 93.568 11.145 -20.754 1.00 55.36 C +ATOM 1290 HA SER A 118 92.852 10.614 -21.382 1.00 0.00 H +ATOM 1291 C SER A 118 94.684 10.242 -20.217 1.00 58.06 C +ATOM 1292 O SER A 118 94.854 10.222 -19.011 1.00 59.01 O +ATOM 1293 CB SER A 118 94.156 12.268 -21.619 1.00 55.42 C +ATOM 1294 HB1 SER A 118 93.370 12.987 -21.849 1.00 0.00 H +ATOM 1295 HB2 SER A 118 94.536 11.839 -22.546 1.00 0.00 H +ATOM 1296 OG SER A 118 95.215 12.939 -20.952 1.00 57.47 O +ATOM 1297 HG SER A 118 95.570 13.655 -21.536 1.00 0.00 H +ATOM 1298 N SER A 119 95.402 9.423 -20.999 1.00 60.78 N +ATOM 1299 H SER A 119 96.405 9.333 -20.739 1.00 0.00 H +ATOM 1300 CA SER A 119 94.986 8.628 -22.174 1.00 62.51 C +ATOM 1301 HA SER A 119 94.558 7.713 -21.763 1.00 0.00 H +ATOM 1302 C SER A 119 96.197 8.290 -23.050 1.00 62.87 C +ATOM 1303 O SER A 119 97.249 7.879 -22.545 1.00 63.05 O +ATOM 1304 CB SER A 119 93.861 9.241 -23.008 1.00 63.50 C +ATOM 1305 HB1 SER A 119 94.290 9.855 -23.800 1.00 0.00 H +ATOM 1306 HB2 SER A 119 93.232 9.861 -22.369 1.00 0.00 H +ATOM 1307 OG SER A 119 93.075 8.205 -23.585 1.00 67.08 O +ATOM 1308 HG SER A 119 92.348 8.606 -24.124 1.00 0.00 H +ATOM 1309 N LYS A 122 100.926 3.723 -24.517 1.00 85.39 N +ATOM 1310 HN1 LYS A 122 101.835 4.224 -24.588 1.00 0.00 H +ATOM 1311 HN2 LYS A 122 100.948 2.875 -25.119 1.00 0.00 H +ATOM 1312 HN3 LYS A 122 100.157 4.350 -24.829 1.00 0.00 H +ATOM 1313 CA LYS A 122 100.697 3.327 -23.128 1.00 85.38 C +ATOM 1314 HA LYS A 122 101.497 2.640 -22.852 1.00 0.00 H +ATOM 1315 C LYS A 122 99.372 2.583 -22.958 1.00 84.96 C +ATOM 1316 O LYS A 122 99.246 1.720 -22.083 1.00 84.83 O +ATOM 1317 CB LYS A 122 100.753 4.545 -22.198 1.00 85.56 C +ATOM 1318 HB1 LYS A 122 99.961 5.235 -22.489 1.00 0.00 H +ATOM 1319 HB2 LYS A 122 100.580 4.205 -21.177 1.00 0.00 H +ATOM 1320 CG LYS A 122 102.081 5.297 -22.235 1.00 86.03 C +ATOM 1321 HG1 LYS A 122 102.895 4.581 -22.126 1.00 0.00 H +ATOM 1322 HG2 LYS A 122 102.172 5.806 -23.195 1.00 0.00 H +ATOM 1323 CD LYS A 122 102.180 6.328 -21.120 1.00 85.68 C +ATOM 1324 HD1 LYS A 122 101.286 6.951 -21.131 1.00 0.00 H +ATOM 1325 HD2 LYS A 122 102.249 5.811 -20.163 1.00 0.00 H +ATOM 1326 CE LYS A 122 103.409 7.218 -21.295 1.00 86.35 C +ATOM 1327 HE1 LYS A 122 104.268 6.586 -21.521 1.00 0.00 H +ATOM 1328 HE2 LYS A 122 103.588 7.752 -20.362 1.00 0.00 H +ATOM 1329 NZ LYS A 122 103.249 8.217 -22.394 1.00 85.32 N +ATOM 1330 HZ1 LYS A 122 103.086 7.719 -23.292 1.00 0.00 H +ATOM 1331 HZ2 LYS A 122 102.437 8.833 -22.186 1.00 0.00 H +ATOM 1332 HZ3 LYS A 122 104.112 8.792 -22.466 1.00 0.00 H +ATOM 1333 N LYS A 123 98.398 2.933 -23.801 1.00 84.57 N +ATOM 1334 H LYS A 123 98.584 3.719 -24.456 1.00 0.00 H +ATOM 1335 CA LYS A 123 97.078 2.282 -23.867 1.00 83.98 C +ATOM 1336 HA LYS A 123 96.559 2.787 -24.682 1.00 0.00 H +ATOM 1337 C LYS A 123 96.181 2.507 -22.635 1.00 83.40 C +ATOM 1338 O LYS A 123 95.385 3.453 -22.614 1.00 83.60 O +ATOM 1339 CB LYS A 123 97.201 0.787 -24.215 1.00 83.87 C +ATOM 1340 HB1 LYS A 123 97.687 0.680 -25.185 1.00 0.00 H +ATOM 1341 HB2 LYS A 123 97.795 0.285 -23.451 1.00 0.00 H +ATOM 1342 N ASP A 124 96.315 1.649 -21.622 1.00 82.18 N +ATOM 1343 H ASP A 124 97.094 0.961 -21.648 1.00 0.00 H +ATOM 1344 CA ASP A 124 95.400 1.642 -20.470 1.00 80.93 C +ATOM 1345 HA ASP A 124 94.451 2.007 -20.862 1.00 0.00 H +ATOM 1346 C ASP A 124 95.776 2.606 -19.336 1.00 79.43 C +ATOM 1347 O ASP A 124 95.175 2.563 -18.255 1.00 79.61 O +ATOM 1348 CB ASP A 124 95.246 0.218 -19.916 1.00 81.23 C +ATOM 1349 HB1 ASP A 124 94.538 0.240 -19.087 1.00 0.00 H +ATOM 1350 HB2 ASP A 124 94.858 -0.424 -20.707 1.00 0.00 H +ATOM 1351 CG ASP A 124 96.559 -0.361 -19.419 1.00 81.94 C +ATOM 1352 OD1 ASP A 124 97.393 -0.758 -20.264 1.00 81.83 O +ATOM 1353 OD2 ASP A 124 96.756 -0.409 -18.184 1.00 81.57 O +ATOM 1354 N GLU A 125 96.759 3.470 -19.584 1.00 77.31 N +ATOM 1355 H GLU A 125 97.234 3.442 -20.509 1.00 0.00 H +ATOM 1356 CA GLU A 125 97.192 4.459 -18.594 1.00 74.86 C +ATOM 1357 HA GLU A 125 97.132 3.977 -17.618 1.00 0.00 H +ATOM 1358 C GLU A 125 96.277 5.679 -18.564 1.00 72.05 C +ATOM 1359 O GLU A 125 95.804 6.138 -19.608 1.00 71.98 O +ATOM 1360 CB GLU A 125 98.644 4.889 -18.845 1.00 75.31 C +ATOM 1361 HB1 GLU A 125 98.718 5.246 -19.872 1.00 0.00 H +ATOM 1362 HB2 GLU A 125 98.878 5.704 -18.160 1.00 0.00 H +ATOM 1363 CG GLU A 125 99.692 3.790 -18.649 1.00 77.78 C +ATOM 1364 HG1 GLU A 125 99.587 3.063 -19.454 1.00 0.00 H +ATOM 1365 HG2 GLU A 125 100.682 4.243 -18.697 1.00 0.00 H +ATOM 1366 CD GLU A 125 99.558 3.061 -17.319 1.00 79.52 C +ATOM 1367 OE1 GLU A 125 98.669 2.189 -17.199 1.00 80.61 O +ATOM 1368 OE2 GLU A 125 100.352 3.352 -16.399 1.00 81.00 O +ATOM 1369 N VAL A 126 96.029 6.195 -17.361 1.00 69.00 N +ATOM 1370 H VAL A 126 96.425 5.727 -16.521 1.00 0.00 H +ATOM 1371 CA VAL A 126 95.216 7.401 -17.186 1.00 65.73 C +ATOM 1372 HA VAL A 126 94.902 7.710 -18.183 1.00 0.00 H +ATOM 1373 C VAL A 126 96.034 8.528 -16.548 1.00 63.08 C +ATOM 1374 O VAL A 126 96.722 8.324 -15.544 1.00 62.83 O +ATOM 1375 CB VAL A 126 93.929 7.134 -16.349 1.00 65.49 C +ATOM 1376 HB VAL A 126 94.243 6.876 -15.338 1.00 0.00 H +ATOM 1377 CG1 VAL A 126 93.055 8.376 -16.288 1.00 64.06 C +ATOM 1378 1HG1 VAL A 126 93.613 9.189 -15.824 1.00 0.00 H +ATOM 1379 2HG1 VAL A 126 92.764 8.664 -17.298 1.00 0.00 H +ATOM 1380 3HG1 VAL A 126 92.164 8.163 -15.698 1.00 0.00 H +ATOM 1381 CG2 VAL A 126 93.131 5.963 -16.925 1.00 65.85 C +ATOM 1382 1HG2 VAL A 126 92.840 6.193 -17.950 1.00 0.00 H +ATOM 1383 2HG2 VAL A 126 93.748 5.064 -16.914 1.00 0.00 H +ATOM 1384 3HG2 VAL A 126 92.239 5.801 -16.320 1.00 0.00 H +ATOM 1385 N TYR A 127 95.952 9.708 -17.157 1.00 60.31 N +ATOM 1386 H TYR A 127 95.443 9.759 -18.062 1.00 0.00 H +ATOM 1387 CA TYR A 127 96.536 10.934 -16.627 1.00 57.87 C +ATOM 1388 HA TYR A 127 97.120 10.669 -15.746 1.00 0.00 H +ATOM 1389 C TYR A 127 95.448 11.925 -16.232 1.00 55.10 C +ATOM 1390 O TYR A 127 94.514 12.167 -16.998 1.00 54.71 O +ATOM 1391 CB TYR A 127 97.444 11.587 -17.669 1.00 58.41 C +ATOM 1392 HB1 TYR A 127 96.884 11.683 -18.599 1.00 0.00 H +ATOM 1393 HB2 TYR A 127 97.721 12.578 -17.309 1.00 0.00 H +ATOM 1394 CG TYR A 127 98.708 10.816 -17.955 1.00 60.62 C +ATOM 1395 CD1 TYR A 127 98.739 9.827 -18.939 1.00 61.80 C +ATOM 1396 HD1 TYR A 127 97.837 9.610 -19.511 1.00 0.00 H +ATOM 1397 CD2 TYR A 127 99.876 11.078 -17.243 1.00 61.21 C +ATOM 1398 HD2 TYR A 127 99.872 11.849 -16.473 1.00 0.00 H +ATOM 1399 CE1 TYR A 127 99.903 9.114 -19.201 1.00 63.11 C +ATOM 1400 HE1 TYR A 127 99.914 8.340 -19.969 1.00 0.00 H +ATOM 1401 CE2 TYR A 127 101.041 10.377 -17.496 1.00 61.86 C +ATOM 1402 HE2 TYR A 127 101.946 10.594 -16.928 1.00 0.00 H +ATOM 1403 CZ TYR A 127 101.051 9.397 -18.476 1.00 62.32 C +ATOM 1404 OH TYR A 127 102.209 8.702 -18.722 1.00 61.53 O +ATOM 1405 HH TYR A 127 102.050 8.044 -19.444 1.00 0.00 H +ATOM 1406 N LEU A 128 95.576 12.491 -15.034 1.00 52.09 N +ATOM 1407 H LEU A 128 96.295 12.125 -14.378 1.00 0.00 H +ATOM 1408 CA LEU A 128 94.740 13.608 -14.614 1.00 49.25 C +ATOM 1409 HA LEU A 128 93.778 13.525 -15.120 1.00 0.00 H +ATOM 1410 C LEU A 128 95.403 14.929 -15.004 1.00 47.50 C +ATOM 1411 O LEU A 128 96.588 15.148 -14.733 1.00 47.20 O +ATOM 1412 CB LEU A 128 94.482 13.570 -13.103 1.00 48.99 C +ATOM 1413 HB1 LEU A 128 93.813 12.733 -12.905 1.00 0.00 H +ATOM 1414 HB2 LEU A 128 95.438 13.393 -12.611 1.00 0.00 H +ATOM 1415 CG LEU A 128 93.859 14.821 -12.468 1.00 47.96 C +ATOM 1416 HG LEU A 128 94.424 15.683 -12.823 1.00 0.00 H +ATOM 1417 CD1 LEU A 128 92.406 15.015 -12.901 1.00 48.50 C +ATOM 1418 1HD1 LEU A 128 92.363 15.123 -13.985 1.00 0.00 H +ATOM 1419 2HD1 LEU A 128 91.819 14.148 -12.597 1.00 0.00 H +ATOM 1420 3HD1 LEU A 128 92.004 15.911 -12.429 1.00 0.00 H +ATOM 1421 CD2 LEU A 128 93.961 14.760 -10.957 1.00 48.87 C +ATOM 1422 1HD2 LEU A 128 93.433 13.879 -10.594 1.00 0.00 H +ATOM 1423 2HD2 LEU A 128 95.010 14.701 -10.667 1.00 0.00 H +ATOM 1424 3HD2 LEU A 128 93.513 15.656 -10.527 1.00 0.00 H +ATOM 1425 N ASN A 129 94.627 15.800 -15.641 1.00 45.26 N +ATOM 1426 H ASN A 129 93.641 15.539 -15.846 1.00 0.00 H +ATOM 1427 CA ASN A 129 95.111 17.105 -16.061 1.00 43.76 C +ATOM 1428 HA ASN A 129 96.180 17.141 -15.850 1.00 0.00 H +ATOM 1429 C ASN A 129 94.424 18.208 -15.281 1.00 42.40 C +ATOM 1430 O ASN A 129 93.210 18.363 -15.350 1.00 41.45 O +ATOM 1431 CB ASN A 129 94.924 17.318 -17.568 1.00 43.23 C +ATOM 1432 HB1 ASN A 129 93.859 17.286 -17.796 1.00 0.00 H +ATOM 1433 HB2 ASN A 129 95.322 18.297 -17.834 1.00 0.00 H +ATOM 1434 CG ASN A 129 95.632 16.262 -18.400 1.00 45.21 C +ATOM 1435 OD1 ASN A 129 96.767 16.457 -18.839 1.00 45.54 O +ATOM 1436 ND2 ASN A 129 94.966 15.128 -18.611 1.00 46.09 N +ATOM 1437 1HD2 ASN A 129 95.403 14.364 -19.165 1.00 0.00 H +ATOM 1438 2HD2 ASN A 129 94.009 15.007 -18.221 1.00 0.00 H +ATOM 1439 N LEU A 130 95.224 18.950 -14.522 1.00 41.90 N +ATOM 1440 H LEU A 130 96.230 18.693 -14.464 1.00 0.00 H +ATOM 1441 CA LEU A 130 94.760 20.101 -13.770 1.00 41.21 C +ATOM 1442 HA LEU A 130 93.688 20.025 -13.586 1.00 0.00 H +ATOM 1443 C LEU A 130 95.067 21.343 -14.582 1.00 40.44 C +ATOM 1444 O LEU A 130 96.225 21.626 -14.880 1.00 40.09 O +ATOM 1445 CB LEU A 130 95.473 20.168 -12.415 1.00 41.13 C +ATOM 1446 HB1 LEU A 130 96.457 19.724 -12.566 1.00 0.00 H +ATOM 1447 HB2 LEU A 130 95.586 21.227 -12.182 1.00 0.00 H +ATOM 1448 CG LEU A 130 94.894 19.511 -11.156 1.00 44.08 C +ATOM 1449 HG LEU A 130 94.297 20.275 -10.658 1.00 0.00 H +ATOM 1450 CD1 LEU A 130 93.911 18.367 -11.429 1.00 42.00 C +ATOM 1451 1HD1 LEU A 130 93.067 18.745 -12.006 1.00 0.00 H +ATOM 1452 2HD1 LEU A 130 94.416 17.582 -11.992 1.00 0.00 H +ATOM 1453 3HD1 LEU A 130 93.553 17.963 -10.482 1.00 0.00 H +ATOM 1454 CD2 LEU A 130 96.029 19.059 -10.242 1.00 42.55 C +ATOM 1455 1HD2 LEU A 130 96.655 18.339 -10.770 1.00 0.00 H +ATOM 1456 2HD2 LEU A 130 96.629 19.923 -9.956 1.00 0.00 H +ATOM 1457 3HD2 LEU A 130 95.611 18.593 -9.349 1.00 0.00 H +ATOM 1458 N VAL A 131 94.025 22.075 -14.949 1.00 40.49 N +ATOM 1459 H VAL A 131 93.068 21.758 -14.693 1.00 0.00 H +ATOM 1460 CA VAL A 131 94.184 23.310 -15.701 1.00 40.35 C +ATOM 1461 HA VAL A 131 95.143 23.310 -16.218 1.00 0.00 H +ATOM 1462 C VAL A 131 94.118 24.463 -14.707 1.00 41.67 C +ATOM 1463 O VAL A 131 93.088 24.679 -14.061 1.00 41.91 O +ATOM 1464 CB VAL A 131 93.101 23.454 -16.806 1.00 40.08 C +ATOM 1465 HB VAL A 131 92.128 23.525 -16.321 1.00 0.00 H +ATOM 1466 CG1 VAL A 131 93.314 24.727 -17.616 1.00 36.94 C +ATOM 1467 1HG1 VAL A 131 93.256 25.591 -16.954 1.00 0.00 H +ATOM 1468 2HG1 VAL A 131 94.295 24.695 -18.089 1.00 0.00 H +ATOM 1469 3HG1 VAL A 131 92.542 24.802 -18.382 1.00 0.00 H +ATOM 1470 CG2 VAL A 131 93.098 22.223 -17.719 1.00 36.25 C +ATOM 1471 1HG2 VAL A 131 94.075 22.120 -18.191 1.00 0.00 H +ATOM 1472 2HG2 VAL A 131 92.884 21.333 -17.127 1.00 0.00 H +ATOM 1473 3HG2 VAL A 131 92.333 22.343 -18.486 1.00 0.00 H +ATOM 1474 N LEU A 132 95.231 25.182 -14.574 1.00 42.46 N +ATOM 1475 H LEU A 132 96.037 24.981 -15.199 1.00 0.00 H +ATOM 1476 CA LEU A 132 95.357 26.245 -13.578 1.00 43.06 C +ATOM 1477 HA LEU A 132 94.411 26.316 -13.041 1.00 0.00 H +ATOM 1478 C LEU A 132 95.648 27.580 -14.247 1.00 43.68 C +ATOM 1479 O LEU A 132 96.254 27.614 -15.311 1.00 44.17 O +ATOM 1480 CB LEU A 132 96.485 25.917 -12.586 1.00 42.41 C +ATOM 1481 HB1 LEU A 132 97.424 26.180 -13.072 1.00 0.00 H +ATOM 1482 HB2 LEU A 132 96.338 26.553 -11.713 1.00 0.00 H +ATOM 1483 CG LEU A 132 96.631 24.481 -12.075 1.00 42.04 C +ATOM 1484 HG LEU A 132 96.531 23.814 -12.932 1.00 0.00 H +ATOM 1485 CD1 LEU A 132 98.003 24.268 -11.462 1.00 40.81 C +ATOM 1486 1HD1 LEU A 132 98.769 24.455 -12.215 1.00 0.00 H +ATOM 1487 2HD1 LEU A 132 98.137 24.956 -10.627 1.00 0.00 H +ATOM 1488 3HD1 LEU A 132 98.085 23.241 -11.106 1.00 0.00 H +ATOM 1489 CD2 LEU A 132 95.524 24.113 -11.091 1.00 39.93 C +ATOM 1490 1HD2 LEU A 132 95.562 24.787 -10.235 1.00 0.00 H +ATOM 1491 2HD2 LEU A 132 94.556 24.204 -11.584 1.00 0.00 H +ATOM 1492 3HD2 LEU A 132 95.666 23.086 -10.754 1.00 0.00 H +ATOM 1493 N ASP A 133 95.223 28.675 -13.624 1.00 44.30 N +ATOM 1494 H ASP A 133 94.582 28.584 -12.810 1.00 0.00 H +ATOM 1495 CA ASP A 133 95.643 30.010 -14.065 1.00 45.29 C +ATOM 1496 HA ASP A 133 95.263 30.164 -15.075 1.00 0.00 H +ATOM 1497 C ASP A 133 97.167 30.107 -14.063 1.00 45.44 C +ATOM 1498 O ASP A 133 97.813 29.750 -13.071 1.00 45.26 O +ATOM 1499 CB ASP A 133 95.071 31.096 -13.151 1.00 45.35 C +ATOM 1500 HB1 ASP A 133 95.172 30.768 -12.116 1.00 0.00 H +ATOM 1501 HB2 ASP A 133 95.644 32.012 -13.299 1.00 0.00 H +ATOM 1502 CG ASP A 133 93.608 31.391 -13.424 1.00 48.79 C +ATOM 1503 OD1 ASP A 133 93.131 31.172 -14.564 1.00 52.31 O +ATOM 1504 OD2 ASP A 133 92.935 31.869 -12.489 1.00 51.88 O +ATOM 1505 N TYR A 134 97.736 30.572 -15.175 1.00 45.66 N +ATOM 1506 H TYR A 134 97.136 30.820 -15.987 1.00 0.00 H +ATOM 1507 CA TYR A 134 99.185 30.742 -15.279 1.00 45.73 C +ATOM 1508 HA TYR A 134 99.648 29.854 -14.850 1.00 0.00 H +ATOM 1509 C TYR A 134 99.649 31.962 -14.492 1.00 45.15 C +ATOM 1510 O TYR A 134 98.999 33.007 -14.506 1.00 44.60 O +ATOM 1511 CB TYR A 134 99.630 30.856 -16.739 1.00 46.05 C +ATOM 1512 HB1 TYR A 134 99.348 29.939 -17.256 1.00 0.00 H +ATOM 1513 HB2 TYR A 134 99.111 31.701 -17.191 1.00 0.00 H +ATOM 1514 CG TYR A 134 101.121 31.063 -16.913 1.00 46.17 C +ATOM 1515 CD1 TYR A 134 102.010 29.994 -16.799 1.00 46.65 C +ATOM 1516 HD1 TYR A 134 101.624 28.998 -16.583 1.00 0.00 H +ATOM 1517 CD2 TYR A 134 101.642 32.328 -17.194 1.00 46.25 C +ATOM 1518 HD2 TYR A 134 100.965 33.178 -17.286 1.00 0.00 H +ATOM 1519 CE1 TYR A 134 103.383 30.177 -16.956 1.00 47.50 C +ATOM 1520 HE1 TYR A 134 104.064 29.331 -16.861 1.00 0.00 H +ATOM 1521 CE2 TYR A 134 103.015 32.523 -17.359 1.00 46.00 C +ATOM 1522 HE2 TYR A 134 103.405 33.516 -17.584 1.00 0.00 H +ATOM 1523 CZ TYR A 134 103.879 31.446 -17.235 1.00 47.20 C +ATOM 1524 OH TYR A 134 105.238 31.627 -17.393 1.00 46.83 O +ATOM 1525 HH TYR A 134 105.701 30.761 -17.272 1.00 0.00 H +ATOM 1526 N VAL A 135 100.766 31.802 -13.790 1.00 45.38 N +ATOM 1527 H VAL A 135 101.200 30.857 -13.756 1.00 0.00 H +ATOM 1528 CA VAL A 135 101.414 32.895 -13.062 1.00 45.49 C +ATOM 1529 HA VAL A 135 101.013 33.861 -13.369 1.00 0.00 H +ATOM 1530 C VAL A 135 102.904 32.781 -13.384 1.00 45.50 C +ATOM 1531 O VAL A 135 103.497 31.718 -13.188 1.00 45.85 O +ATOM 1532 CB VAL A 135 101.148 32.821 -11.533 1.00 45.77 C +ATOM 1533 HB VAL A 135 101.631 31.917 -11.162 1.00 0.00 H +ATOM 1534 CG1 VAL A 135 101.728 34.024 -10.831 1.00 45.68 C +ATOM 1535 1HG1 VAL A 135 102.804 34.058 -11.000 1.00 0.00 H +ATOM 1536 2HG1 VAL A 135 101.268 34.930 -11.225 1.00 0.00 H +ATOM 1537 3HG1 VAL A 135 101.529 33.950 -9.762 1.00 0.00 H +ATOM 1538 CG2 VAL A 135 99.646 32.741 -11.236 1.00 44.86 C +ATOM 1539 1HG2 VAL A 135 99.151 33.627 -11.634 1.00 0.00 H +ATOM 1540 2HG2 VAL A 135 99.231 31.849 -11.706 1.00 0.00 H +ATOM 1541 3HG2 VAL A 135 99.492 32.690 -10.158 1.00 0.00 H +ATOM 1542 N PRO A 136 103.513 33.868 -13.902 1.00 45.37 N +ATOM 1543 CA PRO A 136 104.827 33.744 -14.547 1.00 45.31 C +ATOM 1544 HA PRO A 136 104.863 32.818 -15.120 1.00 0.00 H +ATOM 1545 C PRO A 136 106.036 33.584 -13.621 1.00 45.15 C +ATOM 1546 O PRO A 136 107.050 33.019 -14.034 1.00 44.28 O +ATOM 1547 CB PRO A 136 104.939 35.034 -15.368 1.00 44.82 C +ATOM 1548 HB1 PRO A 136 105.974 35.373 -15.411 1.00 0.00 H +ATOM 1549 HB2 PRO A 136 104.567 34.878 -16.381 1.00 0.00 H +ATOM 1550 CG PRO A 136 104.094 36.020 -14.646 1.00 45.49 C +ATOM 1551 HG1 PRO A 136 104.700 36.574 -13.929 1.00 0.00 H +ATOM 1552 HG2 PRO A 136 103.646 36.716 -15.356 1.00 0.00 H +ATOM 1553 CD PRO A 136 103.013 35.255 -13.924 1.00 45.59 C +ATOM 1554 HD1 PRO A 136 102.067 35.318 -14.462 1.00 0.00 H +ATOM 1555 HD2 PRO A 136 102.879 35.635 -12.911 1.00 0.00 H +ATOM 1556 N GLU A 137 105.944 34.072 -12.389 1.00 45.75 N +ATOM 1557 H GLU A 137 105.047 34.477 -12.054 1.00 0.00 H +ATOM 1558 CA GLU A 137 107.106 34.037 -11.509 1.00 46.71 C +ATOM 1559 HA GLU A 137 107.866 33.439 -12.012 1.00 0.00 H +ATOM 1560 C GLU A 137 106.842 33.325 -10.177 1.00 46.40 C +ATOM 1561 O GLU A 137 105.693 33.014 -9.842 1.00 46.22 O +ATOM 1562 CB GLU A 137 107.649 35.453 -11.292 1.00 47.64 C +ATOM 1563 HB1 GLU A 137 107.350 36.068 -12.141 1.00 0.00 H +ATOM 1564 HB2 GLU A 137 107.205 35.854 -10.381 1.00 0.00 H +ATOM 1565 CG GLU A 137 109.172 35.527 -11.157 1.00 55.74 C +ATOM 1566 HG1 GLU A 137 109.425 36.445 -10.627 1.00 0.00 H +ATOM 1567 HG2 GLU A 137 109.507 34.669 -10.575 1.00 0.00 H +ATOM 1568 CD GLU A 137 109.913 35.522 -12.489 1.00 60.83 C +ATOM 1569 OE1 GLU A 137 109.420 34.922 -13.470 1.00 63.12 O +ATOM 1570 OE2 GLU A 137 111.009 36.126 -12.553 1.00 66.35 O +ATOM 1571 N THR A 138 107.922 33.043 -9.448 1.00 45.92 N +ATOM 1572 H THR A 138 108.858 33.266 -9.842 1.00 0.00 H +ATOM 1573 CA THR A 138 107.851 32.435 -8.121 1.00 45.59 C +ATOM 1574 HA THR A 138 106.799 32.411 -7.837 1.00 0.00 H +ATOM 1575 C THR A 138 108.668 33.262 -7.133 1.00 45.77 C +ATOM 1576 O THR A 138 109.631 33.933 -7.524 1.00 45.81 O +ATOM 1577 CB THR A 138 108.391 30.984 -8.108 1.00 45.28 C +ATOM 1578 HB THR A 138 108.166 30.556 -7.131 1.00 0.00 H +ATOM 1579 OG1 THR A 138 109.803 30.992 -8.331 1.00 45.50 O +ATOM 1580 HG1 THR A 138 110.246 31.514 -7.616 1.00 0.00 H +ATOM 1581 CG2 THR A 138 107.716 30.118 -9.175 1.00 43.02 C +ATOM 1582 1HG2 THR A 138 107.928 30.529 -10.162 1.00 0.00 H +ATOM 1583 2HG2 THR A 138 108.102 29.101 -9.113 1.00 0.00 H +ATOM 1584 3HG2 THR A 138 106.639 30.110 -9.007 1.00 0.00 H +ATOM 1585 N VAL A 139 108.283 33.207 -5.856 1.00 45.55 N +ATOM 1586 H VAL A 139 107.395 32.720 -5.621 1.00 0.00 H +ATOM 1587 CA VAL A 139 109.067 33.808 -4.774 1.00 45.53 C +ATOM 1588 HA VAL A 139 109.051 34.890 -4.902 1.00 0.00 H +ATOM 1589 C VAL A 139 110.521 33.326 -4.851 1.00 46.72 C +ATOM 1590 O VAL A 139 111.448 34.107 -4.630 1.00 46.72 O +ATOM 1591 CB VAL A 139 108.447 33.511 -3.381 1.00 45.27 C +ATOM 1592 HB VAL A 139 108.176 32.455 -3.359 1.00 0.00 H +ATOM 1593 CG1 VAL A 139 109.452 33.752 -2.253 1.00 42.74 C +ATOM 1594 1HG1 VAL A 139 110.315 33.101 -2.392 1.00 0.00 H +ATOM 1595 2HG1 VAL A 139 109.774 34.793 -2.271 1.00 0.00 H +ATOM 1596 3HG1 VAL A 139 108.980 33.533 -1.295 1.00 0.00 H +ATOM 1597 CG2 VAL A 139 107.193 34.338 -3.167 1.00 41.82 C +ATOM 1598 1HG2 VAL A 139 107.444 35.397 -3.224 1.00 0.00 H +ATOM 1599 2HG2 VAL A 139 106.463 34.094 -3.938 1.00 0.00 H +ATOM 1600 3HG2 VAL A 139 106.775 34.114 -2.185 1.00 0.00 H +ATOM 1601 N TYR A 140 110.706 32.049 -5.190 1.00 47.57 N +ATOM 1602 H TYR A 140 109.875 31.434 -5.300 1.00 0.00 H +ATOM 1603 CA TYR A 140 112.036 31.483 -5.412 1.00 49.20 C +ATOM 1604 HA TYR A 140 112.559 31.552 -4.458 1.00 0.00 H +ATOM 1605 C TYR A 140 112.858 32.276 -6.438 1.00 49.60 C +ATOM 1606 O TYR A 140 113.966 32.725 -6.131 1.00 49.57 O +ATOM 1607 CB TYR A 140 111.947 30.009 -5.830 1.00 50.18 C +ATOM 1608 HB1 TYR A 140 111.497 29.445 -5.013 1.00 0.00 H +ATOM 1609 HB2 TYR A 140 111.310 29.939 -6.712 1.00 0.00 H +ATOM 1610 CG TYR A 140 113.292 29.388 -6.158 1.00 52.77 C +ATOM 1611 CD1 TYR A 140 114.222 29.118 -5.152 1.00 56.16 C +ATOM 1612 HD1 TYR A 140 113.973 29.352 -4.117 1.00 0.00 H +ATOM 1613 CD2 TYR A 140 113.638 29.073 -7.473 1.00 53.82 C +ATOM 1614 HD2 TYR A 140 112.928 29.272 -8.276 1.00 0.00 H +ATOM 1615 CE1 TYR A 140 115.465 28.554 -5.446 1.00 56.47 C +ATOM 1616 HE1 TYR A 140 116.179 28.353 -4.648 1.00 0.00 H +ATOM 1617 CE2 TYR A 140 114.877 28.507 -7.778 1.00 54.72 C +ATOM 1618 HE2 TYR A 140 115.130 28.267 -8.811 1.00 0.00 H +ATOM 1619 CZ TYR A 140 115.784 28.252 -6.760 1.00 55.49 C +ATOM 1620 OH TYR A 140 117.010 27.689 -7.050 1.00 55.86 O +ATOM 1621 HH TYR A 140 117.527 27.577 -6.213 1.00 0.00 H +ATOM 1622 N ARG A 141 112.310 32.457 -7.637 0.50 49.57 N +ATOM 1623 H ARG A 141 111.337 32.130 -7.805 1.00 0.00 H +ATOM 1624 CA ARG A 141 113.045 33.105 -8.724 0.50 49.53 C +ATOM 1625 HA ARG A 141 114.036 32.652 -8.744 1.00 0.00 H +ATOM 1626 C ARG A 141 113.301 34.598 -8.489 0.50 48.92 C +ATOM 1627 O ARG A 141 114.348 35.113 -8.882 0.50 48.84 O +ATOM 1628 CB ARG A 141 112.372 32.834 -10.073 0.50 49.32 C +ATOM 1629 HB1 ARG A 141 111.313 33.078 -9.992 1.00 0.00 H +ATOM 1630 HB2 ARG A 141 112.833 33.469 -10.829 1.00 0.00 H +ATOM 1631 CG ARG A 141 112.510 31.375 -10.505 0.50 50.72 C +ATOM 1632 HG1 ARG A 141 113.570 31.143 -10.603 1.00 0.00 H +ATOM 1633 HG2 ARG A 141 112.071 30.743 -9.733 1.00 0.00 H +ATOM 1634 CD ARG A 141 111.825 31.066 -11.828 0.50 50.35 C +ATOM 1635 HD1 ARG A 141 112.202 31.745 -12.593 1.00 0.00 H +ATOM 1636 HD2 ARG A 141 110.750 31.209 -11.716 1.00 0.00 H +ATOM 1637 NE ARG A 141 112.085 29.686 -12.241 0.50 53.90 N +ATOM 1638 HE ARG A 141 111.430 28.950 -11.907 1.00 0.00 H +ATOM 1639 CZ ARG A 141 113.101 29.305 -13.014 0.50 54.96 C +ATOM 1640 NH1 ARG A 141 113.966 30.198 -13.480 0.50 55.84 N +ATOM 1641 1HH1 ARG A 141 113.853 31.204 -13.242 1.00 0.00 H +ATOM 1642 2HH1 ARG A 141 114.756 29.891 -14.083 1.00 0.00 H +ATOM 1643 NH2 ARG A 141 113.251 28.026 -13.327 0.50 54.80 N +ATOM 1644 1HH2 ARG A 141 112.576 27.320 -12.969 1.00 0.00 H +ATOM 1645 2HH2 ARG A 141 114.044 27.728 -13.930 1.00 0.00 H +ATOM 1646 N VAL A 142 112.358 35.274 -7.832 1.00 48.57 N +ATOM 1647 H VAL A 142 111.468 34.791 -7.594 1.00 0.00 H +ATOM 1648 CA VAL A 142 112.532 36.677 -7.432 1.00 48.96 C +ATOM 1649 HA VAL A 142 112.879 37.212 -8.316 1.00 0.00 H +ATOM 1650 C VAL A 142 113.603 36.832 -6.335 1.00 50.10 C +ATOM 1651 O VAL A 142 114.495 37.680 -6.446 1.00 49.78 O +ATOM 1652 CB VAL A 142 111.188 37.318 -6.979 1.00 48.56 C +ATOM 1653 HB VAL A 142 110.721 36.635 -6.269 1.00 0.00 H +ATOM 1654 CG1 VAL A 142 111.416 38.653 -6.268 1.00 48.65 C +ATOM 1655 1HG1 VAL A 142 112.037 38.492 -5.387 1.00 0.00 H +ATOM 1656 2HG1 VAL A 142 111.917 39.343 -6.946 1.00 0.00 H +ATOM 1657 3HG1 VAL A 142 110.456 39.071 -5.966 1.00 0.00 H +ATOM 1658 CG2 VAL A 142 110.254 37.505 -8.167 1.00 47.70 C +ATOM 1659 1HG2 VAL A 142 110.727 38.158 -8.900 1.00 0.00 H +ATOM 1660 2HG2 VAL A 142 110.048 36.536 -8.621 1.00 0.00 H +ATOM 1661 3HG2 VAL A 142 109.321 37.954 -7.827 1.00 0.00 H +ATOM 1662 N ALA A 143 113.518 36.005 -5.293 1.00 51.03 N +ATOM 1663 H ALA A 143 112.736 35.321 -5.251 1.00 0.00 H +ATOM 1664 CA ALA A 143 114.498 36.036 -4.206 1.00 52.34 C +ATOM 1665 HA ALA A 143 114.535 37.059 -3.832 1.00 0.00 H +ATOM 1666 C ALA A 143 115.900 35.673 -4.698 1.00 53.68 C +ATOM 1667 O ALA A 143 116.886 36.274 -4.269 1.00 53.70 O +ATOM 1668 CB ALA A 143 114.074 35.122 -3.063 1.00 51.85 C +ATOM 1669 HB1 ALA A 143 113.110 35.451 -2.675 1.00 0.00 H +ATOM 1670 HB2 ALA A 143 113.990 34.099 -3.430 1.00 0.00 H +ATOM 1671 HB3 ALA A 143 114.820 35.165 -2.270 1.00 0.00 H +ATOM 1672 N ARG A 144 115.974 34.698 -5.603 1.00 55.22 N +ATOM 1673 H ARG A 144 115.096 34.219 -5.888 1.00 0.00 H +ATOM 1674 CA ARG A 144 117.232 34.270 -6.214 1.00 57.13 C +ATOM 1675 HA ARG A 144 117.908 33.968 -5.415 1.00 0.00 H +ATOM 1676 C ARG A 144 117.886 35.415 -6.985 1.00 58.38 C +ATOM 1677 O ARG A 144 119.108 35.555 -6.976 1.00 58.45 O +ATOM 1678 CB ARG A 144 116.995 33.075 -7.143 1.00 56.70 C +ATOM 1679 HB1 ARG A 144 116.485 32.299 -6.572 1.00 0.00 H +ATOM 1680 HB2 ARG A 144 116.353 33.404 -7.960 1.00 0.00 H +ATOM 1681 CG ARG A 144 118.256 32.464 -7.750 1.00 58.10 C +ATOM 1682 HG1 ARG A 144 118.827 33.249 -8.247 1.00 0.00 H +ATOM 1683 HG2 ARG A 144 118.858 32.027 -6.953 1.00 0.00 H +ATOM 1684 CD ARG A 144 117.914 31.377 -8.768 1.00 58.33 C +ATOM 1685 HD1 ARG A 144 117.190 30.695 -8.322 1.00 0.00 H +ATOM 1686 HD2 ARG A 144 118.824 30.829 -9.015 1.00 0.00 H +ATOM 1687 NE ARG A 144 117.345 31.926 -10.003 1.00 64.17 N +ATOM 1688 HE ARG A 144 117.323 32.961 -10.106 1.00 0.00 H +ATOM 1689 CZ ARG A 144 116.854 31.195 -11.003 1.00 65.60 C +ATOM 1690 NH1 ARG A 144 116.845 29.868 -10.931 1.00 68.09 N +ATOM 1691 1HH1 ARG A 144 117.224 29.390 -10.088 1.00 0.00 H +ATOM 1692 2HH1 ARG A 144 116.459 29.307 -11.717 1.00 0.00 H +ATOM 1693 NH2 ARG A 144 116.364 31.792 -12.082 1.00 64.60 N +ATOM 1694 1HH2 ARG A 144 116.363 32.830 -12.147 1.00 0.00 H +ATOM 1695 2HH2 ARG A 144 115.981 31.222 -12.863 1.00 0.00 H +ATOM 1696 N HIS A 145 117.061 36.229 -7.640 1.00 59.69 N +ATOM 1697 H HIS A 145 116.039 36.040 -7.608 1.00 0.00 H +ATOM 1698 CA HIS A 145 117.540 37.376 -8.401 1.00 61.11 C +ATOM 1699 HA HIS A 145 118.255 37.007 -9.137 1.00 0.00 H +ATOM 1700 C HIS A 145 118.280 38.379 -7.510 1.00 61.84 C +ATOM 1701 O HIS A 145 119.419 38.753 -7.799 1.00 62.30 O +ATOM 1702 CB HIS A 145 116.386 38.052 -9.145 1.00 61.34 C +ATOM 1703 HB1 HIS A 145 115.975 37.342 -9.863 1.00 0.00 H +ATOM 1704 HB2 HIS A 145 115.618 38.320 -8.420 1.00 0.00 H +ATOM 1705 CG HIS A 145 116.793 39.288 -9.882 1.00 64.55 C +ATOM 1706 ND1 HIS A 145 117.432 39.248 -11.103 1.00 65.61 N +ATOM 1707 CD2 HIS A 145 116.670 40.598 -9.563 1.00 66.20 C +ATOM 1708 HD2 HIS A 145 116.214 41.004 -8.660 1.00 0.00 H +ATOM 1709 CE1 HIS A 145 117.679 40.481 -11.507 1.00 66.77 C +ATOM 1710 HE1 HIS A 145 118.172 40.760 -12.438 1.00 0.00 H +ATOM 1711 NE2 HIS A 145 117.227 41.319 -10.591 1.00 67.45 N +ATOM 1712 N TYR A 146 117.629 38.802 -6.428 1.00 62.24 N +ATOM 1713 H TYR A 146 116.645 38.499 -6.283 1.00 0.00 H +ATOM 1714 CA TYR A 146 118.250 39.677 -5.439 1.00 62.52 C +ATOM 1715 HA TYR A 146 118.586 40.571 -5.964 1.00 0.00 H +ATOM 1716 C TYR A 146 119.472 39.028 -4.790 1.00 63.30 C +ATOM 1717 O TYR A 146 120.494 39.687 -4.584 1.00 63.68 O +ATOM 1718 CB TYR A 146 117.238 40.070 -4.364 1.00 62.08 C +ATOM 1719 HB1 TYR A 146 116.673 39.181 -4.085 1.00 0.00 H +ATOM 1720 HB2 TYR A 146 117.786 40.438 -3.496 1.00 0.00 H +ATOM 1721 CG TYR A 146 116.262 41.136 -4.796 1.00 60.78 C +ATOM 1722 CD1 TYR A 146 115.100 40.803 -5.489 1.00 59.82 C +ATOM 1723 HD1 TYR A 146 114.898 39.758 -5.724 1.00 0.00 H +ATOM 1724 CD2 TYR A 146 116.496 42.479 -4.506 1.00 60.13 C +ATOM 1725 HD2 TYR A 146 117.396 42.761 -3.959 1.00 0.00 H +ATOM 1726 CE1 TYR A 146 114.193 41.779 -5.887 1.00 61.11 C +ATOM 1727 HE1 TYR A 146 113.289 41.500 -6.428 1.00 0.00 H +ATOM 1728 CE2 TYR A 146 115.598 43.466 -4.904 1.00 61.51 C +ATOM 1729 HE2 TYR A 146 115.798 44.513 -4.677 1.00 0.00 H +ATOM 1730 CZ TYR A 146 114.446 43.108 -5.592 1.00 61.33 C +ATOM 1731 OH TYR A 146 113.549 44.075 -5.984 1.00 61.53 O +ATOM 1732 HH TYR A 146 112.792 43.648 -6.458 1.00 0.00 H +ATOM 1733 N SER A 147 119.358 37.738 -4.479 1.00 63.75 N +ATOM 1734 H SER A 147 118.467 37.247 -4.696 1.00 0.00 H +ATOM 1735 CA SER A 147 120.437 36.989 -3.845 1.00 64.92 C +ATOM 1736 HA SER A 147 120.684 37.502 -2.915 1.00 0.00 H +ATOM 1737 C SER A 147 121.694 36.962 -4.711 1.00 65.46 C +ATOM 1738 O SER A 147 122.802 37.174 -4.212 1.00 65.35 O +ATOM 1739 CB SER A 147 119.988 35.562 -3.522 1.00 65.12 C +ATOM 1740 HB1 SER A 147 119.753 35.041 -4.450 1.00 0.00 H +ATOM 1741 HB2 SER A 147 119.099 35.600 -2.893 1.00 0.00 H +ATOM 1742 OG SER A 147 121.011 34.859 -2.840 1.00 66.89 O +ATOM 1743 HG SER A 147 121.224 35.327 -1.994 1.00 0.00 H +ATOM 1744 N ARG A 148 121.511 36.708 -6.006 1.00 66.34 N +ATOM 1745 H ARG A 148 120.549 36.508 -6.347 1.00 0.00 H +ATOM 1746 CA ARG A 148 122.615 36.700 -6.966 1.00 67.46 C +ATOM 1747 HA ARG A 148 123.408 36.095 -6.526 1.00 0.00 H +ATOM 1748 C ARG A 148 123.189 38.097 -7.204 1.00 67.71 C +ATOM 1749 O ARG A 148 124.364 38.237 -7.547 1.00 67.73 O +ATOM 1750 CB ARG A 148 122.189 36.060 -8.290 1.00 67.74 C +ATOM 1751 HB1 ARG A 148 121.223 36.475 -8.579 1.00 0.00 H +ATOM 1752 HB2 ARG A 148 122.932 36.308 -9.048 1.00 0.00 H +ATOM 1753 CG ARG A 148 122.061 34.547 -8.219 1.00 70.46 C +ATOM 1754 HG1 ARG A 148 122.689 34.175 -7.409 1.00 0.00 H +ATOM 1755 HG2 ARG A 148 121.021 34.288 -8.019 1.00 0.00 H +ATOM 1756 CD ARG A 148 122.492 33.893 -9.519 1.00 73.51 C +ATOM 1757 HD1 ARG A 148 122.871 32.895 -9.296 1.00 0.00 H +ATOM 1758 HD2 ARG A 148 123.288 34.492 -9.961 1.00 0.00 H +ATOM 1759 NE ARG A 148 121.407 33.772 -10.491 1.00 74.28 N +ATOM 1760 HE ARG A 148 121.108 34.632 -10.994 1.00 0.00 H +ATOM 1761 CZ ARG A 148 120.776 32.634 -10.776 1.00 75.57 C +ATOM 1762 NH1 ARG A 148 121.110 31.504 -10.160 1.00 75.14 N +ATOM 1763 1HH1 ARG A 148 121.869 31.504 -9.449 1.00 0.00 H +ATOM 1764 2HH1 ARG A 148 120.612 30.620 -10.389 1.00 0.00 H +ATOM 1765 NH2 ARG A 148 119.809 32.626 -11.685 1.00 75.46 N +ATOM 1766 1HH2 ARG A 148 119.546 33.506 -12.172 1.00 0.00 H +ATOM 1767 2HH2 ARG A 148 119.314 31.739 -11.910 1.00 0.00 H +ATOM 1768 N ALA A 149 122.352 39.118 -7.014 1.00 68.06 N +ATOM 1769 H ALA A 149 121.352 38.910 -6.816 1.00 0.00 H +ATOM 1770 CA ALA A 149 122.777 40.517 -7.072 1.00 68.50 C +ATOM 1771 HA ALA A 149 123.563 40.595 -7.823 1.00 0.00 H +ATOM 1772 C ALA A 149 123.370 40.984 -5.737 1.00 69.00 C +ATOM 1773 O ALA A 149 123.673 42.168 -5.562 1.00 69.29 O +ATOM 1774 CB ALA A 149 121.607 41.413 -7.489 1.00 68.16 C +ATOM 1775 HB1 ALA A 149 121.250 41.108 -8.473 1.00 0.00 H +ATOM 1776 HB2 ALA A 149 120.800 41.316 -6.763 1.00 0.00 H +ATOM 1777 HB3 ALA A 149 121.941 42.450 -7.527 1.00 0.00 H +ATOM 1778 N LYS A 150 123.528 40.039 -4.808 1.00 69.24 N +ATOM 1779 H LYS A 150 123.216 39.074 -5.038 1.00 0.00 H +ATOM 1780 CA LYS A 150 124.115 40.273 -3.480 1.00 69.65 C +ATOM 1781 HA LYS A 150 123.976 39.346 -2.924 1.00 0.00 H +ATOM 1782 C LYS A 150 123.386 41.333 -2.644 1.00 69.66 C +ATOM 1783 O LYS A 150 124.006 42.070 -1.868 1.00 69.89 O +ATOM 1784 CB LYS A 150 125.625 40.551 -3.586 1.00 69.90 C +ATOM 1785 HB1 LYS A 150 125.824 41.012 -4.553 1.00 0.00 H +ATOM 1786 HB2 LYS A 150 125.905 41.242 -2.791 1.00 0.00 H +ATOM 1787 CG LYS A 150 126.487 39.297 -3.462 1.00 71.48 C +ATOM 1788 HG1 LYS A 150 126.559 39.024 -2.409 1.00 0.00 H +ATOM 1789 HG2 LYS A 150 126.009 38.488 -4.014 1.00 0.00 H +ATOM 1790 CD LYS A 150 127.896 39.501 -4.013 1.00 73.16 C +ATOM 1791 HD1 LYS A 150 128.094 40.570 -4.087 1.00 0.00 H +ATOM 1792 HD2 LYS A 150 128.611 39.047 -3.327 1.00 0.00 H +ATOM 1793 CE LYS A 150 128.069 38.870 -5.395 1.00 73.97 C +ATOM 1794 HE1 LYS A 150 127.735 37.834 -5.346 1.00 0.00 H +ATOM 1795 HE2 LYS A 150 129.127 38.897 -5.657 1.00 0.00 H +ATOM 1796 NZ LYS A 150 127.298 39.565 -6.467 1.00 75.79 N +ATOM 1797 HZ1 LYS A 150 126.284 39.538 -6.236 1.00 0.00 H +ATOM 1798 HZ2 LYS A 150 127.613 40.554 -6.534 1.00 0.00 H +ATOM 1799 HZ3 LYS A 150 127.461 39.086 -7.376 1.00 0.00 H +ATOM 1800 N GLN A 151 122.065 41.394 -2.800 1.00 69.11 N +ATOM 1801 H GLN A 151 121.607 40.747 -3.473 1.00 0.00 H +ATOM 1802 CA GLN A 151 121.235 42.344 -2.054 1.00 68.37 C +ATOM 1803 HA GLN A 151 121.811 42.654 -1.182 1.00 0.00 H +ATOM 1804 C GLN A 151 119.950 41.705 -1.540 1.00 66.44 C +ATOM 1805 O GLN A 151 119.494 40.696 -2.074 1.00 66.80 O +ATOM 1806 CB GLN A 151 120.928 43.586 -2.897 1.00 68.43 C +ATOM 1807 HB1 GLN A 151 120.140 44.148 -2.397 1.00 0.00 H +ATOM 1808 HB2 GLN A 151 121.831 44.194 -2.946 1.00 0.00 H +ATOM 1809 CG GLN A 151 120.472 43.298 -4.326 1.00 70.11 C +ATOM 1810 HG1 GLN A 151 121.186 42.617 -4.789 1.00 0.00 H +ATOM 1811 HG2 GLN A 151 119.491 42.824 -4.289 1.00 0.00 H +ATOM 1812 CD GLN A 151 120.373 44.554 -5.182 1.00 69.58 C +ATOM 1813 OE1 GLN A 151 120.643 45.665 -4.718 1.00 72.82 O +ATOM 1814 NE2 GLN A 151 119.983 44.379 -6.441 1.00 72.00 N +ATOM 1815 1HE2 GLN A 151 119.895 45.197 -7.077 1.00 0.00 H +ATOM 1816 2HE2 GLN A 151 119.765 43.424 -6.790 1.00 0.00 H +ATOM 1817 N THR A 152 119.377 42.295 -0.496 1.00 64.41 N +ATOM 1818 H THR A 152 119.792 43.171 -0.120 1.00 0.00 H +ATOM 1819 CA THR A 152 118.179 41.746 0.138 1.00 62.73 C +ATOM 1820 HA THR A 152 118.201 40.671 -0.043 1.00 0.00 H +ATOM 1821 C THR A 152 116.888 42.278 -0.492 1.00 60.08 C +ATOM 1822 O THR A 152 116.818 43.439 -0.897 1.00 59.82 O +ATOM 1823 CB THR A 152 118.188 41.966 1.686 1.00 63.24 C +ATOM 1824 HB THR A 152 119.087 41.492 2.079 1.00 0.00 H +ATOM 1825 OG1 THR A 152 117.024 41.367 2.274 1.00 65.67 O +ATOM 1826 HG1 THR A 152 116.211 41.782 1.890 1.00 0.00 H +ATOM 1827 CG2 THR A 152 118.240 43.452 2.050 1.00 63.69 C +ATOM 1828 1HG2 THR A 152 117.346 43.949 1.672 1.00 0.00 H +ATOM 1829 2HG2 THR A 152 118.286 43.558 3.134 1.00 0.00 H +ATOM 1830 3HG2 THR A 152 119.125 43.904 1.602 1.00 0.00 H +ATOM 1831 N LEU A 153 115.878 41.413 -0.581 1.00 57.65 N +ATOM 1832 H LEU A 153 116.036 40.426 -0.293 1.00 0.00 H +ATOM 1833 CA LEU A 153 114.557 41.801 -1.068 1.00 55.12 C +ATOM 1834 HA LEU A 153 114.638 42.135 -2.102 1.00 0.00 H +ATOM 1835 C LEU A 153 114.019 42.949 -0.212 1.00 53.59 C +ATOM 1836 O LEU A 153 114.094 42.887 1.015 1.00 53.67 O +ATOM 1837 CB LEU A 153 113.599 40.603 -1.032 1.00 55.19 C +ATOM 1838 HB1 LEU A 153 114.064 39.811 -1.619 1.00 0.00 H +ATOM 1839 HB2 LEU A 153 113.528 40.288 0.009 1.00 0.00 H +ATOM 1840 CG LEU A 153 112.159 40.750 -1.549 1.00 54.36 C +ATOM 1841 HG LEU A 153 111.783 41.709 -1.193 1.00 0.00 H +ATOM 1842 CD1 LEU A 153 112.101 40.764 -3.072 1.00 52.61 C +ATOM 1843 1HD1 LEU A 153 112.687 41.602 -3.449 1.00 0.00 H +ATOM 1844 2HD1 LEU A 153 112.510 39.830 -3.458 1.00 0.00 H +ATOM 1845 3HD1 LEU A 153 111.065 40.869 -3.394 1.00 0.00 H +ATOM 1846 CD2 LEU A 153 111.281 39.637 -1.004 1.00 54.69 C +ATOM 1847 1HD2 LEU A 153 111.676 38.674 -1.326 1.00 0.00 H +ATOM 1848 2HD2 LEU A 153 111.273 39.683 0.085 1.00 0.00 H +ATOM 1849 3HD2 LEU A 153 110.266 39.759 -1.382 1.00 0.00 H +ATOM 1850 N PRO A 154 113.511 44.017 -0.856 1.00 52.18 N +ATOM 1851 CA PRO A 154 112.901 45.139 -0.139 1.00 50.78 C +ATOM 1852 HA PRO A 154 113.634 45.711 0.430 1.00 0.00 H +ATOM 1853 C PRO A 154 111.877 44.683 0.891 1.00 50.05 C +ATOM 1854 O PRO A 154 111.034 43.831 0.595 1.00 50.78 O +ATOM 1855 CB PRO A 154 112.222 45.933 -1.255 1.00 51.12 C +ATOM 1856 HB1 PRO A 154 111.206 45.575 -1.424 1.00 0.00 H +ATOM 1857 HB2 PRO A 154 112.196 46.996 -1.015 1.00 0.00 H +ATOM 1858 CG PRO A 154 113.077 45.680 -2.444 1.00 52.21 C +ATOM 1859 HG1 PRO A 154 112.509 45.825 -3.363 1.00 0.00 H +ATOM 1860 HG2 PRO A 154 113.941 46.345 -2.443 1.00 0.00 H +ATOM 1861 CD PRO A 154 113.515 44.241 -2.313 1.00 52.11 C +ATOM 1862 HD1 PRO A 154 114.513 44.097 -2.728 1.00 0.00 H +ATOM 1863 HD2 PRO A 154 112.815 43.572 -2.813 1.00 0.00 H +ATOM 1864 N VAL A 155 111.962 45.255 2.090 1.00 48.44 N +ATOM 1865 H VAL A 155 112.640 46.033 2.219 1.00 0.00 H +ATOM 1866 CA VAL A 155 111.150 44.845 3.236 1.00 47.01 C +ATOM 1867 HA VAL A 155 111.438 43.817 3.456 1.00 0.00 H +ATOM 1868 C VAL A 155 109.647 44.830 2.931 1.00 46.06 C +ATOM 1869 O VAL A 155 108.923 43.970 3.440 1.00 46.59 O +ATOM 1870 CB VAL A 155 111.448 45.722 4.486 1.00 47.13 C +ATOM 1871 HB VAL A 155 111.111 46.734 4.263 1.00 0.00 H +ATOM 1872 CG1 VAL A 155 110.700 45.217 5.702 1.00 46.90 C +ATOM 1873 1HG1 VAL A 155 109.628 45.245 5.505 1.00 0.00 H +ATOM 1874 2HG1 VAL A 155 111.005 44.193 5.915 1.00 0.00 H +ATOM 1875 3HG1 VAL A 155 110.930 45.852 6.558 1.00 0.00 H +ATOM 1876 CG2 VAL A 155 112.944 45.739 4.785 1.00 49.23 C +ATOM 1877 1HG2 VAL A 155 113.287 44.722 4.976 1.00 0.00 H +ATOM 1878 2HG2 VAL A 155 113.480 46.149 3.929 1.00 0.00 H +ATOM 1879 3HG2 VAL A 155 113.131 46.358 5.663 1.00 0.00 H +ATOM 1880 N ILE A 156 109.189 45.766 2.098 1.00 44.26 N +ATOM 1881 H ILE A 156 109.860 46.451 1.695 1.00 0.00 H +ATOM 1882 CA ILE A 156 107.770 45.864 1.730 1.00 42.86 C +ATOM 1883 HA ILE A 156 107.217 45.961 2.664 1.00 0.00 H +ATOM 1884 C ILE A 156 107.255 44.587 1.041 1.00 42.43 C +ATOM 1885 O ILE A 156 106.135 44.147 1.308 1.00 42.04 O +ATOM 1886 CB ILE A 156 107.461 47.153 0.884 1.00 42.62 C +ATOM 1887 HB ILE A 156 107.820 48.002 1.466 1.00 0.00 H +ATOM 1888 CG1 ILE A 156 105.956 47.336 0.655 1.00 39.31 C +ATOM 1889 1HG1 ILE A 156 105.812 48.224 0.039 1.00 0.00 H +ATOM 1890 2HG1 ILE A 156 105.585 46.461 0.121 1.00 0.00 H +ATOM 1891 CG2 ILE A 156 108.204 47.140 -0.454 1.00 40.74 C +ATOM 1892 1HG2 ILE A 156 109.278 47.097 -0.271 1.00 0.00 H +ATOM 1893 2HG2 ILE A 156 107.897 46.267 -1.030 1.00 0.00 H +ATOM 1894 3HG2 ILE A 156 107.965 48.047 -1.010 1.00 0.00 H +ATOM 1895 CD1 ILE A 156 105.135 47.500 1.917 1.00 40.85 C +ATOM 1896 1HD1 ILE A 156 105.252 46.615 2.543 1.00 0.00 H +ATOM 1897 2HD1 ILE A 156 105.479 48.380 2.461 1.00 0.00 H +ATOM 1898 3HD1 ILE A 156 104.085 47.623 1.652 1.00 0.00 H +ATOM 1899 N TYR A 157 108.086 43.998 0.180 1.00 42.18 N +ATOM 1900 H TYR A 157 108.997 44.455 -0.029 1.00 0.00 H +ATOM 1901 CA TYR A 157 107.765 42.737 -0.480 1.00 42.73 C +ATOM 1902 HA TYR A 157 106.764 42.852 -0.896 1.00 0.00 H +ATOM 1903 C TYR A 157 107.733 41.561 0.492 1.00 41.50 C +ATOM 1904 O TYR A 157 106.898 40.659 0.355 1.00 40.64 O +ATOM 1905 CB TYR A 157 108.755 42.446 -1.604 1.00 44.66 C +ATOM 1906 HB1 TYR A 157 109.763 42.609 -1.223 1.00 0.00 H +ATOM 1907 HB2 TYR A 157 108.643 41.402 -1.898 1.00 0.00 H +ATOM 1908 CG TYR A 157 108.566 43.308 -2.832 1.00 49.54 C +ATOM 1909 CD1 TYR A 157 107.322 43.398 -3.462 1.00 49.76 C +ATOM 1910 HD1 TYR A 157 106.477 42.837 -3.063 1.00 0.00 H +ATOM 1911 CD2 TYR A 157 109.632 44.037 -3.364 1.00 52.18 C +ATOM 1912 HD2 TYR A 157 110.610 43.982 -2.887 1.00 0.00 H +ATOM 1913 CE1 TYR A 157 107.144 44.190 -4.587 1.00 52.37 C +ATOM 1914 HE1 TYR A 157 106.166 44.253 -5.064 1.00 0.00 H +ATOM 1915 CE2 TYR A 157 109.465 44.833 -4.495 1.00 53.78 C +ATOM 1916 HE2 TYR A 157 110.306 45.396 -4.900 1.00 0.00 H +ATOM 1917 CZ TYR A 157 108.219 44.902 -5.101 1.00 52.89 C +ATOM 1918 OH TYR A 157 108.046 45.686 -6.223 1.00 54.74 O +ATOM 1919 HH TYR A 157 107.106 45.623 -6.526 1.00 0.00 H +ATOM 1920 N VAL A 158 108.651 41.582 1.462 1.00 40.05 N +ATOM 1921 H VAL A 158 109.346 42.356 1.470 1.00 0.00 H +ATOM 1922 CA VAL A 158 108.724 40.570 2.510 1.00 38.52 C +ATOM 1923 HA VAL A 158 108.884 39.593 2.053 1.00 0.00 H +ATOM 1924 C VAL A 158 107.410 40.584 3.278 1.00 38.23 C +ATOM 1925 O VAL A 158 106.841 39.530 3.563 1.00 37.83 O +ATOM 1926 CB VAL A 158 109.927 40.814 3.469 1.00 38.35 C +ATOM 1927 HB VAL A 158 109.809 41.809 3.899 1.00 0.00 H +ATOM 1928 CG1 VAL A 158 109.939 39.806 4.615 1.00 34.73 C +ATOM 1929 1HG1 VAL A 158 109.016 39.897 5.187 1.00 0.00 H +ATOM 1930 2HG1 VAL A 158 110.018 38.797 4.209 1.00 0.00 H +ATOM 1931 3HG1 VAL A 158 110.791 40.006 5.264 1.00 0.00 H +ATOM 1932 CG2 VAL A 158 111.246 40.770 2.705 1.00 37.40 C +ATOM 1933 1HG2 VAL A 158 111.361 39.792 2.238 1.00 0.00 H +ATOM 1934 2HG2 VAL A 158 111.246 41.543 1.937 1.00 0.00 H +ATOM 1935 3HG2 VAL A 158 112.071 40.943 3.396 1.00 0.00 H +ATOM 1936 N LYS A 159 106.923 41.782 3.595 1.00 38.25 N +ATOM 1937 H LYS A 159 107.480 42.633 3.379 1.00 0.00 H +ATOM 1938 CA LYS A 159 105.621 41.923 4.241 1.00 38.61 C +ATOM 1939 HA LYS A 159 105.631 41.311 5.143 1.00 0.00 H +ATOM 1940 C LYS A 159 104.508 41.429 3.317 1.00 38.21 C +ATOM 1941 O LYS A 159 103.651 40.658 3.739 1.00 38.42 O +ATOM 1942 CB LYS A 159 105.358 43.372 4.654 1.00 38.88 C +ATOM 1943 HB1 LYS A 159 105.279 43.976 3.750 1.00 0.00 H +ATOM 1944 HB2 LYS A 159 104.414 43.407 5.197 1.00 0.00 H +ATOM 1945 CG LYS A 159 106.436 43.973 5.535 1.00 42.03 C +ATOM 1946 HG1 LYS A 159 106.523 43.376 6.443 1.00 0.00 H +ATOM 1947 HG2 LYS A 159 107.383 43.953 4.996 1.00 0.00 H +ATOM 1948 CD LYS A 159 106.120 45.403 5.918 1.00 40.90 C +ATOM 1949 HD1 LYS A 159 105.989 45.998 5.014 1.00 0.00 H +ATOM 1950 HD2 LYS A 159 105.200 45.425 6.502 1.00 0.00 H +ATOM 1951 CE LYS A 159 107.252 45.985 6.742 1.00 43.20 C +ATOM 1952 HE1 LYS A 159 108.081 46.229 6.078 1.00 0.00 H +ATOM 1953 HE2 LYS A 159 107.577 45.240 7.469 1.00 0.00 H +ATOM 1954 NZ LYS A 159 106.840 47.217 7.468 1.00 47.03 N +ATOM 1955 HZ1 LYS A 159 106.535 47.937 6.782 1.00 0.00 H +ATOM 1956 HZ2 LYS A 159 106.053 46.993 8.110 1.00 0.00 H +ATOM 1957 HZ3 LYS A 159 107.645 47.580 8.018 1.00 0.00 H +ATOM 1958 N LEU A 160 104.544 41.857 2.055 1.00 38.01 N +ATOM 1959 H LEU A 160 105.342 42.447 1.744 1.00 0.00 H +ATOM 1960 CA LEU A 160 103.492 41.521 1.094 1.00 38.02 C +ATOM 1961 HA LEU A 160 102.565 41.838 1.573 1.00 0.00 H +ATOM 1962 C LEU A 160 103.348 40.027 0.818 1.00 36.82 C +ATOM 1963 O LEU A 160 102.244 39.498 0.891 1.00 36.41 O +ATOM 1964 CB LEU A 160 103.678 42.278 -0.224 1.00 38.29 C +ATOM 1965 HB1 LEU A 160 104.734 42.541 -0.290 1.00 0.00 H +ATOM 1966 HB2 LEU A 160 103.427 41.583 -1.025 1.00 0.00 H +ATOM 1967 CG LEU A 160 102.882 43.564 -0.486 1.00 42.42 C +ATOM 1968 HG LEU A 160 103.407 44.387 -0.001 1.00 0.00 H +ATOM 1969 CD1 LEU A 160 102.783 43.737 -1.981 1.00 46.43 C +ATOM 1970 1HD1 LEU A 160 103.785 43.815 -2.404 1.00 0.00 H +ATOM 1971 2HD1 LEU A 160 102.271 42.876 -2.412 1.00 0.00 H +ATOM 1972 3HD1 LEU A 160 102.222 44.644 -2.204 1.00 0.00 H +ATOM 1973 CD2 LEU A 160 101.476 43.546 0.105 1.00 43.36 C +ATOM 1974 1HD2 LEU A 160 100.912 42.720 -0.328 1.00 0.00 H +ATOM 1975 2HD2 LEU A 160 101.539 43.417 1.186 1.00 0.00 H +ATOM 1976 3HD2 LEU A 160 100.976 44.488 -0.121 1.00 0.00 H +ATOM 1977 N TYR A 161 104.462 39.365 0.501 1.00 36.13 N +ATOM 1978 H TYR A 161 105.365 39.881 0.488 1.00 0.00 H +ATOM 1979 CA TYR A 161 104.459 37.941 0.172 1.00 36.23 C +ATOM 1980 HA TYR A 161 103.686 37.821 -0.587 1.00 0.00 H +ATOM 1981 C TYR A 161 104.107 37.064 1.371 1.00 35.38 C +ATOM 1982 O TYR A 161 103.304 36.136 1.239 1.00 35.92 O +ATOM 1983 CB TYR A 161 105.808 37.483 -0.397 1.00 37.31 C +ATOM 1984 HB1 TYR A 161 106.552 37.583 0.393 1.00 0.00 H +ATOM 1985 HB2 TYR A 161 105.712 36.433 -0.672 1.00 0.00 H +ATOM 1986 CG TYR A 161 106.322 38.232 -1.611 1.00 38.99 C +ATOM 1987 CD1 TYR A 161 105.469 38.973 -2.437 1.00 39.94 C +ATOM 1988 HD1 TYR A 161 104.404 39.015 -2.210 1.00 0.00 H +ATOM 1989 CD2 TYR A 161 107.678 38.202 -1.926 1.00 39.98 C +ATOM 1990 HD2 TYR A 161 108.362 37.640 -1.290 1.00 0.00 H +ATOM 1991 CE1 TYR A 161 105.966 39.661 -3.551 1.00 39.78 C +ATOM 1992 HE1 TYR A 161 105.293 40.237 -4.186 1.00 0.00 H +ATOM 1993 CE2 TYR A 161 108.178 38.877 -3.038 1.00 40.86 C +ATOM 1994 HE2 TYR A 161 109.241 38.831 -3.273 1.00 0.00 H +ATOM 1995 CZ TYR A 161 107.322 39.604 -3.840 1.00 39.68 C +ATOM 1996 OH TYR A 161 107.840 40.261 -4.938 1.00 43.11 O +ATOM 1997 HH TYR A 161 107.111 40.735 -5.412 1.00 0.00 H +ATOM 1998 N MET A 162 104.709 37.359 2.526 1.00 33.39 N +ATOM 1999 H MET A 162 105.354 38.174 2.562 1.00 0.00 H +ATOM 2000 CA MET A 162 104.492 36.573 3.744 1.00 32.48 C +ATOM 2001 HA MET A 162 104.682 35.535 3.469 1.00 0.00 H +ATOM 2002 C MET A 162 103.056 36.669 4.250 1.00 31.81 C +ATOM 2003 O MET A 162 102.479 35.670 4.685 1.00 31.46 O +ATOM 2004 CB MET A 162 105.473 36.973 4.865 1.00 32.07 C +ATOM 2005 HB1 MET A 162 105.471 38.060 4.944 1.00 0.00 H +ATOM 2006 HB2 MET A 162 105.113 36.542 5.799 1.00 0.00 H +ATOM 2007 CG MET A 162 106.910 36.517 4.657 1.00 31.58 C +ATOM 2008 HG1 MET A 162 107.469 36.719 5.570 1.00 0.00 H +ATOM 2009 HG2 MET A 162 107.337 37.093 3.836 1.00 0.00 H +ATOM 2010 SD MET A 162 107.077 34.757 4.265 1.00 33.07 S +ATOM 2011 CE MET A 162 106.282 34.025 5.699 1.00 32.07 C +ATOM 2012 HE1 MET A 162 106.814 34.327 6.601 1.00 0.00 H +ATOM 2013 HE2 MET A 162 105.248 34.367 5.754 1.00 0.00 H +ATOM 2014 HE3 MET A 162 106.303 32.939 5.609 1.00 0.00 H +ATOM 2015 N TYR A 163 102.496 37.875 4.194 1.00 31.74 N +ATOM 2016 H TYR A 163 103.067 38.673 3.850 1.00 0.00 H +ATOM 2017 CA TYR A 163 101.113 38.125 4.596 1.00 31.10 C +ATOM 2018 HA TYR A 163 100.991 37.789 5.626 1.00 0.00 H +ATOM 2019 C TYR A 163 100.145 37.344 3.716 1.00 30.28 C +ATOM 2020 O TYR A 163 99.198 36.747 4.218 1.00 30.91 O +ATOM 2021 CB TYR A 163 100.801 39.621 4.523 1.00 31.26 C +ATOM 2022 HB1 TYR A 163 101.454 40.137 5.226 1.00 0.00 H +ATOM 2023 HB2 TYR A 163 101.017 39.962 3.511 1.00 0.00 H +ATOM 2024 CG TYR A 163 99.367 39.996 4.850 1.00 31.82 C +ATOM 2025 CD1 TYR A 163 98.361 39.956 3.872 1.00 31.76 C +ATOM 2026 HD1 TYR A 163 98.611 39.641 2.859 1.00 0.00 H +ATOM 2027 CD2 TYR A 163 99.021 40.417 6.126 1.00 33.34 C +ATOM 2028 HD2 TYR A 163 99.788 40.468 6.899 1.00 0.00 H +ATOM 2029 CE1 TYR A 163 97.040 40.314 4.175 1.00 29.56 C +ATOM 2030 HE1 TYR A 163 96.268 40.271 3.407 1.00 0.00 H +ATOM 2031 CE2 TYR A 163 97.708 40.777 6.438 1.00 34.79 C +ATOM 2032 HE2 TYR A 163 97.455 41.099 7.448 1.00 0.00 H +ATOM 2033 CZ TYR A 163 96.727 40.723 5.459 1.00 32.44 C +ATOM 2034 OH TYR A 163 95.439 41.079 5.790 1.00 35.29 O +ATOM 2035 HH TYR A 163 94.858 40.990 4.993 1.00 0.00 H +ATOM 2036 N GLN A 164 100.386 37.362 2.407 1.00 29.64 N +ATOM 2037 H GLN A 164 101.180 37.930 2.049 1.00 0.00 H +ATOM 2038 CA GLN A 164 99.570 36.608 1.458 1.00 29.83 C +ATOM 2039 HA GLN A 164 98.525 36.851 1.648 1.00 0.00 H +ATOM 2040 C GLN A 164 99.741 35.108 1.662 1.00 30.17 C +ATOM 2041 O GLN A 164 98.767 34.358 1.581 1.00 30.27 O +ATOM 2042 CB GLN A 164 99.883 37.013 0.017 1.00 29.28 C +ATOM 2043 HB1 GLN A 164 100.962 36.972 -0.129 1.00 0.00 H +ATOM 2044 HB2 GLN A 164 99.400 36.304 -0.656 1.00 0.00 H +ATOM 2045 CG GLN A 164 99.396 38.427 -0.330 1.00 29.82 C +ATOM 2046 HG1 GLN A 164 98.308 38.449 -0.268 1.00 0.00 H +ATOM 2047 HG2 GLN A 164 99.814 39.129 0.392 1.00 0.00 H +ATOM 2048 CD GLN A 164 99.812 38.850 -1.715 1.00 28.89 C +ATOM 2049 OE1 GLN A 164 99.082 38.637 -2.681 1.00 28.27 O +ATOM 2050 NE2 GLN A 164 101.006 39.428 -1.827 1.00 28.42 N +ATOM 2051 1HE2 GLN A 164 101.357 39.720 -2.761 1.00 0.00 H +ATOM 2052 2HE2 GLN A 164 101.588 39.587 -0.980 1.00 0.00 H +ATOM 2053 N LEU A 165 100.971 34.680 1.947 1.00 29.85 N +ATOM 2054 H LEU A 165 101.768 35.345 1.886 1.00 0.00 H +ATOM 2055 CA LEU A 165 101.223 33.297 2.343 1.00 30.43 C +ATOM 2056 HA LEU A 165 100.904 32.662 1.516 1.00 0.00 H +ATOM 2057 C LEU A 165 100.389 32.896 3.575 1.00 31.17 C +ATOM 2058 O LEU A 165 99.691 31.880 3.544 1.00 31.43 O +ATOM 2059 CB LEU A 165 102.720 33.040 2.570 1.00 29.74 C +ATOM 2060 HB1 LEU A 165 103.225 33.204 1.618 1.00 0.00 H +ATOM 2061 HB2 LEU A 165 103.069 33.774 3.296 1.00 0.00 H +ATOM 2062 CG LEU A 165 103.145 31.655 3.080 1.00 30.61 C +ATOM 2063 HG LEU A 165 102.740 31.555 4.087 1.00 0.00 H +ATOM 2064 CD1 LEU A 165 102.554 30.508 2.249 1.00 28.33 C +ATOM 2065 1HD1 LEU A 165 101.466 30.558 2.286 1.00 0.00 H +ATOM 2066 2HD1 LEU A 165 102.888 30.600 1.216 1.00 0.00 H +ATOM 2067 3HD1 LEU A 165 102.890 29.555 2.657 1.00 0.00 H +ATOM 2068 CD2 LEU A 165 104.665 31.546 3.143 1.00 29.84 C +ATOM 2069 1HD2 LEU A 165 105.080 31.698 2.147 1.00 0.00 H +ATOM 2070 2HD2 LEU A 165 105.055 32.306 3.820 1.00 0.00 H +ATOM 2071 3HD2 LEU A 165 104.942 30.557 3.507 1.00 0.00 H +ATOM 2072 N PHE A 166 100.431 33.700 4.633 1.00 31.69 N +ATOM 2073 H PHE A 166 101.007 34.565 4.601 1.00 0.00 H +ATOM 2074 CA PHE A 166 99.670 33.375 5.846 1.00 32.67 C +ATOM 2075 HA PHE A 166 99.974 32.366 6.126 1.00 0.00 H +ATOM 2076 C PHE A 166 98.163 33.329 5.604 1.00 32.54 C +ATOM 2077 O PHE A 166 97.482 32.464 6.154 1.00 33.16 O +ATOM 2078 CB PHE A 166 100.023 34.301 7.021 1.00 32.80 C +ATOM 2079 HB1 PHE A 166 99.959 35.333 6.677 1.00 0.00 H +ATOM 2080 HB2 PHE A 166 99.296 34.139 7.817 1.00 0.00 H +ATOM 2081 CG PHE A 166 101.404 34.071 7.583 1.00 34.52 C +ATOM 2082 CD1 PHE A 166 101.772 32.822 8.072 1.00 32.58 C +ATOM 2083 HD1 PHE A 166 101.051 32.005 8.055 1.00 0.00 H +ATOM 2084 CD2 PHE A 166 102.334 35.107 7.622 1.00 35.26 C +ATOM 2085 HD2 PHE A 166 102.056 36.093 7.249 1.00 0.00 H +ATOM 2086 CE1 PHE A 166 103.050 32.601 8.583 1.00 34.79 C +ATOM 2087 HE1 PHE A 166 103.324 31.614 8.956 1.00 0.00 H +ATOM 2088 CE2 PHE A 166 103.620 34.899 8.133 1.00 36.70 C +ATOM 2089 HE2 PHE A 166 104.340 35.717 8.153 1.00 0.00 H +ATOM 2090 CZ PHE A 166 103.977 33.639 8.617 1.00 35.30 C +ATOM 2091 HZ PHE A 166 104.976 33.469 9.019 1.00 0.00 H +ATOM 2092 N ARG A 167 97.653 34.233 4.770 1.00 32.53 N +ATOM 2093 H ARG A 167 98.271 34.981 4.396 1.00 0.00 H +ATOM 2094 CA ARG A 167 96.239 34.204 4.362 1.00 33.01 C +ATOM 2095 HA ARG A 167 95.670 34.297 5.287 1.00 0.00 H +ATOM 2096 C ARG A 167 95.832 32.899 3.692 1.00 32.44 C +ATOM 2097 O ARG A 167 94.789 32.326 4.021 1.00 31.96 O +ATOM 2098 CB ARG A 167 95.910 35.361 3.428 1.00 33.66 C +ATOM 2099 HB1 ARG A 167 96.782 35.557 2.804 1.00 0.00 H +ATOM 2100 HB2 ARG A 167 95.072 35.065 2.797 1.00 0.00 H +ATOM 2101 CG ARG A 167 95.540 36.637 4.141 1.00 35.57 C +ATOM 2102 HG1 ARG A 167 94.856 36.410 4.958 1.00 0.00 H +ATOM 2103 HG2 ARG A 167 96.441 37.102 4.541 1.00 0.00 H +ATOM 2104 CD ARG A 167 94.872 37.585 3.177 1.00 38.09 C +ATOM 2105 HD1 ARG A 167 95.406 37.553 2.227 1.00 0.00 H +ATOM 2106 HD2 ARG A 167 94.922 38.594 3.587 1.00 0.00 H +ATOM 2107 NE ARG A 167 93.469 37.244 2.939 1.00 38.45 N +ATOM 2108 HE ARG A 167 93.061 36.457 3.482 1.00 0.00 H +ATOM 2109 CZ ARG A 167 92.680 37.877 2.071 1.00 40.70 C +ATOM 2110 NH1 ARG A 167 93.153 38.880 1.339 1.00 38.23 N +ATOM 2111 1HH1 ARG A 167 94.145 39.176 1.441 1.00 0.00 H +ATOM 2112 2HH1 ARG A 167 92.531 39.369 0.664 1.00 0.00 H +ATOM 2113 NH2 ARG A 167 91.415 37.506 1.929 1.00 38.50 N +ATOM 2114 1HH2 ARG A 167 91.037 36.720 2.495 1.00 0.00 H +ATOM 2115 2HH2 ARG A 167 90.801 38.001 1.251 1.00 0.00 H +ATOM 2116 N SER A 168 96.660 32.434 2.757 1.00 32.23 N +ATOM 2117 H SER A 168 97.527 32.966 2.539 1.00 0.00 H +ATOM 2118 CA SER A 168 96.385 31.202 2.032 1.00 32.33 C +ATOM 2119 HA SER A 168 95.408 31.283 1.556 1.00 0.00 H +ATOM 2120 C SER A 168 96.357 30.019 3.005 1.00 33.24 C +ATOM 2121 O SER A 168 95.538 29.104 2.868 1.00 33.77 O +ATOM 2122 CB SER A 168 97.424 30.981 0.931 1.00 31.88 C +ATOM 2123 HB1 SER A 168 97.672 31.942 0.480 1.00 0.00 H +ATOM 2124 HB2 SER A 168 97.001 30.323 0.172 1.00 0.00 H +ATOM 2125 OG SER A 168 98.609 30.393 1.443 1.00 29.14 O +ATOM 2126 HG SER A 168 99.002 30.989 2.129 1.00 0.00 H +ATOM 2127 N LEU A 169 97.255 30.064 3.987 1.00 32.75 N +ATOM 2128 H LEU A 169 97.932 30.853 4.003 1.00 0.00 H +ATOM 2129 CA LEU A 169 97.335 29.063 5.038 1.00 32.75 C +ATOM 2130 HA LEU A 169 97.321 28.083 4.562 1.00 0.00 H +ATOM 2131 C LEU A 169 96.136 29.123 5.979 1.00 33.76 C +ATOM 2132 O LEU A 169 95.581 28.084 6.347 1.00 33.89 O +ATOM 2133 CB LEU A 169 98.639 29.226 5.820 1.00 31.81 C +ATOM 2134 HB1 LEU A 169 98.956 30.261 5.690 1.00 0.00 H +ATOM 2135 HB2 LEU A 169 98.401 29.049 6.869 1.00 0.00 H +ATOM 2136 CG LEU A 169 99.849 28.349 5.488 1.00 33.10 C +ATOM 2137 HG LEU A 169 99.775 27.481 6.143 1.00 0.00 H +ATOM 2138 CD1 LEU A 169 99.846 27.771 4.072 1.00 32.46 C +ATOM 2139 1HD1 LEU A 169 98.959 27.152 3.935 1.00 0.00 H +ATOM 2140 2HD1 LEU A 169 99.837 28.586 3.348 1.00 0.00 H +ATOM 2141 3HD1 LEU A 169 100.740 27.164 3.927 1.00 0.00 H +ATOM 2142 CD2 LEU A 169 101.152 29.098 5.783 1.00 31.33 C +ATOM 2143 1HD2 LEU A 169 101.194 30.004 5.178 1.00 0.00 H +ATOM 2144 2HD2 LEU A 169 101.186 29.363 6.840 1.00 0.00 H +ATOM 2145 3HD2 LEU A 169 102.000 28.458 5.541 1.00 0.00 H +ATOM 2146 N ALA A 170 95.741 30.336 6.370 1.00 33.91 N +ATOM 2147 H ALA A 170 96.300 31.167 6.089 1.00 0.00 H +ATOM 2148 CA ALA A 170 94.540 30.526 7.184 1.00 33.84 C +ATOM 2149 HA ALA A 170 94.692 30.061 8.158 1.00 0.00 H +ATOM 2150 C ALA A 170 93.354 29.866 6.493 1.00 34.13 C +ATOM 2151 O ALA A 170 92.570 29.152 7.129 1.00 34.34 O +ATOM 2152 CB ALA A 170 94.271 32.015 7.419 1.00 33.30 C +ATOM 2153 HB1 ALA A 170 95.121 32.459 7.937 1.00 0.00 H +ATOM 2154 HB2 ALA A 170 94.128 32.513 6.460 1.00 0.00 H +ATOM 2155 HB3 ALA A 170 93.373 32.129 8.026 1.00 0.00 H +ATOM 2156 N TYR A 171 93.250 30.093 5.182 1.00 34.13 N +ATOM 2157 H TYR A 171 93.967 30.689 4.722 1.00 0.00 H +ATOM 2158 CA TYR A 171 92.172 29.540 4.366 1.00 34.58 C +ATOM 2159 HA TYR A 171 91.242 29.873 4.826 1.00 0.00 H +ATOM 2160 C TYR A 171 92.143 28.009 4.364 1.00 34.00 C +ATOM 2161 O TYR A 171 91.134 27.410 4.735 1.00 33.85 O +ATOM 2162 CB TYR A 171 92.245 30.073 2.927 1.00 35.32 C +ATOM 2163 HB1 TYR A 171 92.247 31.162 2.961 1.00 0.00 H +ATOM 2164 HB2 TYR A 171 93.174 29.724 2.476 1.00 0.00 H +ATOM 2165 CG TYR A 171 91.088 29.621 2.058 1.00 38.10 C +ATOM 2166 CD1 TYR A 171 89.794 30.120 2.254 1.00 38.31 C +ATOM 2167 HD1 TYR A 171 89.614 30.850 3.043 1.00 0.00 H +ATOM 2168 CD2 TYR A 171 91.283 28.691 1.044 1.00 37.42 C +ATOM 2169 HD2 TYR A 171 92.281 28.286 0.876 1.00 0.00 H +ATOM 2170 CE1 TYR A 171 88.728 29.696 1.452 1.00 37.01 C +ATOM 2171 HE1 TYR A 171 87.725 30.091 1.614 1.00 0.00 H +ATOM 2172 CE2 TYR A 171 90.232 28.266 0.240 1.00 38.11 C +ATOM 2173 HE2 TYR A 171 90.410 27.539 -0.553 1.00 0.00 H +ATOM 2174 CZ TYR A 171 88.961 28.767 0.448 1.00 38.86 C +ATOM 2175 OH TYR A 171 87.934 28.326 -0.359 1.00 40.14 O +ATOM 2176 HH TYR A 171 87.091 28.771 -0.091 1.00 0.00 H +ATOM 2177 N ILE A 172 93.247 27.386 3.953 1.00 33.41 N +ATOM 2178 H ILE A 172 94.101 27.944 3.748 1.00 0.00 H +ATOM 2179 CA ILE A 172 93.282 25.934 3.785 1.00 32.85 C +ATOM 2180 HA ILE A 172 92.369 25.694 3.240 1.00 0.00 H +ATOM 2181 C ILE A 172 93.237 25.186 5.112 1.00 33.64 C +ATOM 2182 O ILE A 172 92.693 24.085 5.183 1.00 34.45 O +ATOM 2183 CB ILE A 172 94.481 25.441 2.909 1.00 32.51 C +ATOM 2184 HB ILE A 172 94.410 24.356 2.828 1.00 0.00 H +ATOM 2185 CG1 ILE A 172 95.836 25.737 3.566 1.00 30.62 C +ATOM 2186 1HG1 ILE A 172 96.050 26.800 3.452 1.00 0.00 H +ATOM 2187 2HG1 ILE A 172 95.766 25.494 4.626 1.00 0.00 H +ATOM 2188 CG2 ILE A 172 94.393 26.023 1.511 1.00 30.12 C +ATOM 2189 1HG2 ILE A 172 93.460 25.706 1.045 1.00 0.00 H +ATOM 2190 2HG2 ILE A 172 94.421 27.111 1.569 1.00 0.00 H +ATOM 2191 3HG2 ILE A 172 95.236 25.668 0.917 1.00 0.00 H +ATOM 2192 CD1 ILE A 172 96.988 24.946 2.965 1.00 32.58 C +ATOM 2193 1HD1 ILE A 172 96.794 23.880 3.081 1.00 0.00 H +ATOM 2194 2HD1 ILE A 172 97.079 25.187 1.906 1.00 0.00 H +ATOM 2195 3HD1 ILE A 172 97.913 25.207 3.479 1.00 0.00 H +ATOM 2196 N HIS A 173 93.796 25.789 6.158 1.00 33.82 N +ATOM 2197 H HIS A 173 94.250 26.716 6.027 1.00 0.00 H +ATOM 2198 CA HIS A 173 93.787 25.181 7.483 1.00 34.40 C +ATOM 2199 HA HIS A 173 94.129 24.153 7.361 1.00 0.00 H +ATOM 2200 C HIS A 173 92.384 25.140 8.076 1.00 34.81 C +ATOM 2201 O HIS A 173 92.067 24.244 8.862 1.00 34.45 O +ATOM 2202 CB HIS A 173 94.757 25.898 8.439 1.00 34.82 C +ATOM 2203 HB1 HIS A 173 94.537 26.965 8.414 1.00 0.00 H +ATOM 2204 HB2 HIS A 173 94.589 25.517 9.447 1.00 0.00 H +ATOM 2205 CG HIS A 173 96.206 25.707 8.098 1.00 32.35 C +ATOM 2206 ND1 HIS A 173 97.218 26.365 8.764 1.00 31.41 N +ATOM 2207 CD2 HIS A 173 96.812 24.944 7.156 1.00 32.39 C +ATOM 2208 HD2 HIS A 173 96.318 24.290 6.438 1.00 0.00 H +ATOM 2209 CE1 HIS A 173 98.384 26.009 8.254 1.00 32.69 C +ATOM 2210 HE1 HIS A 173 99.360 26.365 8.584 1.00 0.00 H +ATOM 2211 NE2 HIS A 173 98.165 25.148 7.275 1.00 33.59 N +ATOM 2212 N SER A 174 91.545 26.101 7.689 1.00 35.97 N +ATOM 2213 H SER A 174 91.885 26.831 7.030 1.00 0.00 H +ATOM 2214 CA SER A 174 90.155 26.163 8.163 1.00 36.93 C +ATOM 2215 HA SER A 174 90.194 26.086 9.250 1.00 0.00 H +ATOM 2216 C SER A 174 89.309 24.995 7.649 1.00 37.86 C +ATOM 2217 O SER A 174 88.245 24.701 8.205 1.00 38.56 O +ATOM 2218 CB SER A 174 89.504 27.492 7.782 1.00 37.13 C +ATOM 2219 HB1 SER A 174 90.172 28.308 8.058 1.00 0.00 H +ATOM 2220 HB2 SER A 174 88.563 27.596 8.322 1.00 0.00 H +ATOM 2221 OG SER A 174 89.249 27.553 6.391 1.00 36.04 O +ATOM 2222 HG SER A 174 90.102 27.464 5.896 1.00 0.00 H +ATOM 2223 N PHE A 175 89.787 24.341 6.593 1.00 37.70 N +ATOM 2224 H PHE A 175 90.628 24.718 6.111 1.00 0.00 H +ATOM 2225 CA PHE A 175 89.177 23.113 6.083 1.00 37.54 C +ATOM 2226 HA PHE A 175 88.120 23.134 6.347 1.00 0.00 H +ATOM 2227 C PHE A 175 89.830 21.888 6.710 1.00 37.52 C +ATOM 2228 O PHE A 175 89.345 20.770 6.546 1.00 38.44 O +ATOM 2229 CB PHE A 175 89.319 23.030 4.560 1.00 37.66 C +ATOM 2230 HB1 PHE A 175 90.364 23.201 4.303 1.00 0.00 H +ATOM 2231 HB2 PHE A 175 89.027 22.029 4.242 1.00 0.00 H +ATOM 2232 CG PHE A 175 88.483 24.023 3.815 1.00 38.53 C +ATOM 2233 CD1 PHE A 175 87.156 23.732 3.492 1.00 40.81 C +ATOM 2234 HD1 PHE A 175 86.728 22.775 3.790 1.00 0.00 H +ATOM 2235 CD2 PHE A 175 89.016 25.242 3.424 1.00 36.74 C +ATOM 2236 HD2 PHE A 175 90.052 25.478 3.665 1.00 0.00 H +ATOM 2237 CE1 PHE A 175 86.372 24.649 2.794 1.00 41.24 C +ATOM 2238 HE1 PHE A 175 85.337 24.410 2.551 1.00 0.00 H +ATOM 2239 CE2 PHE A 175 88.244 26.169 2.727 1.00 41.39 C +ATOM 2240 HE2 PHE A 175 88.675 27.125 2.431 1.00 0.00 H +ATOM 2241 CZ PHE A 175 86.914 25.870 2.408 1.00 40.41 C +ATOM 2242 HZ PHE A 175 86.307 26.590 1.860 1.00 0.00 H +ATOM 2243 N GLY A 176 90.928 22.102 7.430 1.00 36.63 N +ATOM 2244 H GLY A 176 91.232 23.080 7.609 1.00 0.00 H +ATOM 2245 CA GLY A 176 91.720 21.001 7.977 1.00 35.76 C +ATOM 2246 HA1 GLY A 176 92.238 21.348 8.871 1.00 0.00 H +ATOM 2247 HA2 GLY A 176 91.051 20.182 8.241 1.00 0.00 H +ATOM 2248 C GLY A 176 92.749 20.495 6.975 1.00 35.53 C +ATOM 2249 O GLY A 176 93.401 19.469 7.204 1.00 35.49 O +ATOM 2250 N ILE A 177 92.890 21.214 5.861 1.00 34.36 N +ATOM 2251 H ILE A 177 92.287 22.049 5.720 1.00 0.00 H +ATOM 2252 CA ILE A 177 93.867 20.863 4.832 1.00 33.28 C +ATOM 2253 HA ILE A 177 93.942 19.776 4.805 1.00 0.00 H +ATOM 2254 C ILE A 177 95.227 21.457 5.182 1.00 32.66 C +ATOM 2255 O ILE A 177 95.354 22.661 5.437 1.00 32.34 O +ATOM 2256 CB ILE A 177 93.419 21.324 3.414 1.00 33.64 C +ATOM 2257 HB ILE A 177 93.173 22.385 3.467 1.00 0.00 H +ATOM 2258 CG1 ILE A 177 92.171 20.552 2.970 1.00 33.32 C +ATOM 2259 1HG1 ILE A 177 92.487 19.577 2.600 1.00 0.00 H +ATOM 2260 2HG1 ILE A 177 91.526 20.418 3.838 1.00 0.00 H +ATOM 2261 CG2 ILE A 177 94.553 21.153 2.389 1.00 31.20 C +ATOM 2262 1HG2 ILE A 177 95.411 21.752 2.695 1.00 0.00 H +ATOM 2263 2HG2 ILE A 177 94.841 20.103 2.339 1.00 0.00 H +ATOM 2264 3HG2 ILE A 177 94.208 21.484 1.409 1.00 0.00 H +ATOM 2265 CD1 ILE A 177 91.363 21.236 1.879 1.00 34.27 C +ATOM 2266 1HD1 ILE A 177 91.025 22.209 2.235 1.00 0.00 H +ATOM 2267 2HD1 ILE A 177 91.987 21.368 0.995 1.00 0.00 H +ATOM 2268 3HD1 ILE A 177 90.500 20.620 1.628 1.00 0.00 H +ATOM 2269 N CYS A 178 96.227 20.584 5.200 1.00 31.69 N +ATOM 2270 H CYS A 178 96.004 19.580 5.043 1.00 0.00 H +ATOM 2271 CA CYS A 178 97.612 20.949 5.426 1.00 30.84 C +ATOM 2272 HA CYS A 178 97.703 21.984 5.755 1.00 0.00 H +ATOM 2273 C CYS A 178 98.348 20.748 4.107 1.00 30.37 C +ATOM 2274 O CYS A 178 98.250 19.679 3.502 1.00 30.02 O +ATOM 2275 CB CYS A 178 98.206 20.055 6.521 1.00 30.33 C +ATOM 2276 HB1 CYS A 178 98.137 19.021 6.184 1.00 0.00 H +ATOM 2277 HB2 CYS A 178 97.605 20.183 7.421 1.00 0.00 H +ATOM 2278 SG CYS A 178 99.941 20.388 6.955 1.00 31.63 S +ATOM 2279 HG CYS A 178 100.059 21.686 7.407 1.00 0.00 H +ATOM 2280 N HIS A 179 99.075 21.775 3.674 1.00 30.19 N +ATOM 2281 H HIS A 179 99.140 22.621 4.276 1.00 0.00 H +ATOM 2282 CA HIS A 179 99.787 21.777 2.397 1.00 29.93 C +ATOM 2283 HA HIS A 179 99.080 21.474 1.624 1.00 0.00 H +ATOM 2284 C HIS A 179 100.936 20.774 2.377 1.00 30.40 C +ATOM 2285 O HIS A 179 101.055 19.976 1.447 1.00 29.87 O +ATOM 2286 CB HIS A 179 100.309 23.185 2.096 1.00 30.21 C +ATOM 2287 HB1 HIS A 179 99.476 23.883 2.177 1.00 0.00 H +ATOM 2288 HB2 HIS A 179 101.065 23.436 2.840 1.00 0.00 H +ATOM 2289 CG HIS A 179 100.920 23.336 0.734 1.00 30.17 C +ATOM 2290 ND1 HIS A 179 102.197 22.909 0.437 1.00 30.78 N +ATOM 2291 CD2 HIS A 179 100.436 23.891 -0.403 1.00 29.62 C +ATOM 2292 HD2 HIS A 179 99.451 24.340 -0.535 1.00 0.00 H +ATOM 2293 CE1 HIS A 179 102.470 23.185 -0.827 1.00 30.92 C +ATOM 2294 HE1 HIS A 179 103.403 22.958 -1.342 1.00 0.00 H +ATOM 2295 NE2 HIS A 179 101.418 23.783 -1.359 1.00 29.17 N +ATOM 2296 N ARG A 180 101.786 20.841 3.401 1.00 31.24 N +ATOM 2297 H ARG A 180 101.663 21.612 4.088 1.00 0.00 H +ATOM 2298 CA ARG A 180 102.889 19.891 3.619 1.00 31.94 C +ATOM 2299 HA ARG A 180 103.266 20.146 4.610 1.00 0.00 H +ATOM 2300 C ARG A 180 104.065 20.050 2.659 1.00 32.65 C +ATOM 2301 O ARG A 180 104.955 19.197 2.628 1.00 33.22 O +ATOM 2302 CB ARG A 180 102.403 18.428 3.624 1.00 31.59 C +ATOM 2303 HB1 ARG A 180 102.090 18.173 2.611 1.00 0.00 H +ATOM 2304 HB2 ARG A 180 103.242 17.795 3.914 1.00 0.00 H +ATOM 2305 CG ARG A 180 101.242 18.132 4.564 1.00 31.48 C +ATOM 2306 HG1 ARG A 180 101.360 18.729 5.468 1.00 0.00 H +ATOM 2307 HG2 ARG A 180 100.310 18.405 4.069 1.00 0.00 H +ATOM 2308 CD ARG A 180 101.180 16.651 4.953 1.00 29.92 C +ATOM 2309 HD1 ARG A 180 100.393 16.516 5.695 1.00 0.00 H +ATOM 2310 HD2 ARG A 180 102.138 16.361 5.385 1.00 0.00 H +ATOM 2311 NE ARG A 180 100.900 15.788 3.807 1.00 30.95 N +ATOM 2312 HE ARG A 180 100.852 16.237 2.870 1.00 0.00 H +ATOM 2313 CZ ARG A 180 100.701 14.471 3.868 1.00 32.91 C +ATOM 2314 NH1 ARG A 180 100.746 13.823 5.032 1.00 31.08 N +ATOM 2315 1HH1 ARG A 180 100.939 14.345 5.911 1.00 0.00 H +ATOM 2316 2HH1 ARG A 180 100.588 12.795 5.062 1.00 0.00 H +ATOM 2317 NH2 ARG A 180 100.456 13.799 2.755 1.00 28.09 N +ATOM 2318 1HH2 ARG A 180 100.420 14.298 1.843 1.00 0.00 H +ATOM 2319 2HH2 ARG A 180 100.299 12.772 2.792 1.00 0.00 H +ATOM 2320 N ASP A 181 104.081 21.133 1.885 1.00 32.80 N +ATOM 2321 H ASP A 181 103.279 21.795 1.917 1.00 0.00 H +ATOM 2322 CA ASP A 181 105.210 21.411 0.987 1.00 33.36 C +ATOM 2323 HA ASP A 181 106.121 21.057 1.469 1.00 0.00 H +ATOM 2324 C ASP A 181 105.384 22.918 0.751 1.00 32.73 C +ATOM 2325 O ASP A 181 105.573 23.373 -0.382 1.00 32.24 O +ATOM 2326 CB ASP A 181 105.042 20.649 -0.340 1.00 34.47 C +ATOM 2327 HB1 ASP A 181 104.686 19.643 -0.120 1.00 0.00 H +ATOM 2328 HB2 ASP A 181 104.302 21.170 -0.948 1.00 0.00 H +ATOM 2329 CG ASP A 181 106.334 20.543 -1.134 1.00 36.64 C +ATOM 2330 OD1 ASP A 181 107.429 20.516 -0.534 1.00 41.30 O +ATOM 2331 OD2 ASP A 181 106.250 20.469 -2.374 1.00 40.27 O +ATOM 2332 N ILE A 182 105.306 23.690 1.832 1.00 32.21 N +ATOM 2333 H ILE A 182 105.088 23.257 2.752 1.00 0.00 H +ATOM 2334 CA ILE A 182 105.520 25.131 1.755 1.00 31.48 C +ATOM 2335 HA ILE A 182 104.951 25.510 0.906 1.00 0.00 H +ATOM 2336 C ILE A 182 107.007 25.415 1.549 1.00 31.99 C +ATOM 2337 O ILE A 182 107.843 25.038 2.376 1.00 31.19 O +ATOM 2338 CB ILE A 182 104.999 25.867 3.013 1.00 30.55 C +ATOM 2339 HB ILE A 182 105.511 25.458 3.884 1.00 0.00 H +ATOM 2340 CG1 ILE A 182 103.498 25.621 3.216 1.00 29.53 C +ATOM 2341 1HG1 ILE A 182 103.340 24.546 3.301 1.00 0.00 H +ATOM 2342 2HG1 ILE A 182 103.198 26.105 4.145 1.00 0.00 H +ATOM 2343 CG2 ILE A 182 105.330 27.353 2.950 1.00 28.61 C +ATOM 2344 1HG2 ILE A 182 106.411 27.481 2.891 1.00 0.00 H +ATOM 2345 2HG2 ILE A 182 104.862 27.791 2.068 1.00 0.00 H +ATOM 2346 3HG2 ILE A 182 104.953 27.846 3.846 1.00 0.00 H +ATOM 2347 CD1 ILE A 182 102.601 26.146 2.097 1.00 29.30 C +ATOM 2348 1HD1 ILE A 182 102.732 27.224 2.004 1.00 0.00 H +ATOM 2349 2HD1 ILE A 182 102.873 25.663 1.158 1.00 0.00 H +ATOM 2350 3HD1 ILE A 182 101.560 25.924 2.333 1.00 0.00 H +ATOM 2351 N LYS A 183 107.309 26.061 0.425 1.00 32.17 N +ATOM 2352 H LYS A 183 106.533 26.294 -0.227 1.00 0.00 H +ATOM 2353 CA LYS A 183 108.663 26.464 0.050 1.00 33.29 C +ATOM 2354 HA LYS A 183 109.194 26.843 0.923 1.00 0.00 H +ATOM 2355 C LYS A 183 108.546 27.562 -1.015 1.00 34.58 C +ATOM 2356 O LYS A 183 107.477 27.711 -1.624 1.00 35.62 O +ATOM 2357 CB LYS A 183 109.476 25.271 -0.471 1.00 32.15 C +ATOM 2358 HB1 LYS A 183 110.495 25.611 -0.657 1.00 0.00 H +ATOM 2359 HB2 LYS A 183 109.486 24.504 0.303 1.00 0.00 H +ATOM 2360 CG LYS A 183 108.949 24.644 -1.748 1.00 32.54 C +ATOM 2361 HG1 LYS A 183 107.915 24.334 -1.595 1.00 0.00 H +ATOM 2362 HG2 LYS A 183 108.991 25.379 -2.552 1.00 0.00 H +ATOM 2363 CD LYS A 183 109.779 23.439 -2.131 1.00 35.06 C +ATOM 2364 HD1 LYS A 183 110.797 23.764 -2.346 1.00 0.00 H +ATOM 2365 HD2 LYS A 183 109.791 22.738 -1.297 1.00 0.00 H +ATOM 2366 CE LYS A 183 109.215 22.739 -3.357 1.00 39.17 C +ATOM 2367 HE1 LYS A 183 109.279 23.411 -4.213 1.00 0.00 H +ATOM 2368 HE2 LYS A 183 108.171 22.484 -3.174 1.00 0.00 H +ATOM 2369 NZ LYS A 183 109.979 21.491 -3.656 1.00 38.96 N +ATOM 2370 HZ1 LYS A 183 110.975 21.730 -3.835 1.00 0.00 H +ATOM 2371 HZ2 LYS A 183 109.917 20.845 -2.843 1.00 0.00 H +ATOM 2372 HZ3 LYS A 183 109.575 21.032 -4.497 1.00 0.00 H +ATOM 2373 N PRO A 184 109.632 28.330 -1.251 1.00 34.74 N +ATOM 2374 CA PRO A 184 109.544 29.494 -2.151 1.00 35.13 C +ATOM 2375 HA PRO A 184 108.775 30.195 -1.826 1.00 0.00 H +ATOM 2376 C PRO A 184 109.149 29.113 -3.576 1.00 35.24 C +ATOM 2377 O PRO A 184 108.476 29.890 -4.256 1.00 35.34 O +ATOM 2378 CB PRO A 184 110.964 30.071 -2.127 1.00 35.02 C +ATOM 2379 HB1 PRO A 184 111.524 29.747 -3.004 1.00 0.00 H +ATOM 2380 HB2 PRO A 184 110.935 31.160 -2.098 1.00 0.00 H +ATOM 2381 CG PRO A 184 111.581 29.528 -0.878 1.00 35.53 C +ATOM 2382 HG1 PRO A 184 112.664 29.467 -0.982 1.00 0.00 H +ATOM 2383 HG2 PRO A 184 111.334 30.159 -0.024 1.00 0.00 H +ATOM 2384 CD PRO A 184 110.993 28.167 -0.711 1.00 34.36 C +ATOM 2385 HD1 PRO A 184 110.967 27.877 0.339 1.00 0.00 H +ATOM 2386 HD2 PRO A 184 111.554 27.424 -1.278 1.00 0.00 H +ATOM 2387 N GLN A 185 109.545 27.916 -4.003 1.00 35.89 N +ATOM 2388 H GLN A 185 110.110 27.320 -3.364 1.00 0.00 H +ATOM 2389 CA GLN A 185 109.217 27.403 -5.339 1.00 36.86 C +ATOM 2390 HA GLN A 185 109.531 28.174 -6.042 1.00 0.00 H +ATOM 2391 C GLN A 185 107.714 27.189 -5.556 1.00 36.69 C +ATOM 2392 O GLN A 185 107.238 27.236 -6.698 1.00 36.57 O +ATOM 2393 CB GLN A 185 109.979 26.105 -5.626 1.00 37.83 C +ATOM 2394 HB1 GLN A 185 109.715 25.381 -4.855 1.00 0.00 H +ATOM 2395 HB2 GLN A 185 109.658 25.732 -6.599 1.00 0.00 H +ATOM 2396 CG GLN A 185 111.508 26.241 -5.649 1.00 41.48 C +ATOM 2397 HG1 GLN A 185 111.916 25.441 -6.267 1.00 0.00 H +ATOM 2398 HG2 GLN A 185 111.762 27.205 -6.090 1.00 0.00 H +ATOM 2399 CD GLN A 185 112.151 26.158 -4.264 1.00 45.58 C +ATOM 2400 OE1 GLN A 185 111.476 26.225 -3.241 1.00 46.34 O +ATOM 2401 NE2 GLN A 185 113.470 26.018 -4.237 1.00 51.25 N +ATOM 2402 1HE2 GLN A 185 113.968 25.961 -3.326 1.00 0.00 H +ATOM 2403 2HE2 GLN A 185 114.006 25.965 -5.127 1.00 0.00 H +ATOM 2404 N ASN A 186 106.974 26.956 -4.467 1.00 35.98 N +ATOM 2405 H ASN A 186 107.441 26.919 -3.539 1.00 0.00 H +ATOM 2406 CA ASN A 186 105.519 26.751 -4.542 1.00 35.37 C +ATOM 2407 HA ASN A 186 105.318 26.456 -5.572 1.00 0.00 H +ATOM 2408 C ASN A 186 104.703 28.011 -4.301 1.00 35.04 C +ATOM 2409 O ASN A 186 103.488 27.948 -4.107 1.00 35.14 O +ATOM 2410 CB ASN A 186 105.073 25.630 -3.597 1.00 34.92 C +ATOM 2411 HB1 ASN A 186 105.481 25.825 -2.605 1.00 0.00 H +ATOM 2412 HB2 ASN A 186 103.984 25.626 -3.547 1.00 0.00 H +ATOM 2413 CG ASN A 186 105.542 24.272 -4.056 1.00 33.20 C +ATOM 2414 OD1 ASN A 186 105.945 24.103 -5.204 1.00 35.36 O +ATOM 2415 ND2 ASN A 186 105.496 23.294 -3.163 1.00 33.51 N +ATOM 2416 1HD2 ASN A 186 105.809 22.337 -3.423 1.00 0.00 H +ATOM 2417 2HD2 ASN A 186 105.147 23.483 -2.202 1.00 0.00 H +ATOM 2418 N LEU A 187 105.378 29.154 -4.317 1.00 35.96 N +ATOM 2419 H LEU A 187 106.407 29.132 -4.463 1.00 0.00 H +ATOM 2420 CA LEU A 187 104.715 30.439 -4.135 1.00 37.30 C +ATOM 2421 HA LEU A 187 103.661 30.268 -3.918 1.00 0.00 H +ATOM 2422 C LEU A 187 104.824 31.254 -5.415 1.00 38.14 C +ATOM 2423 O LEU A 187 105.876 31.795 -5.736 1.00 38.24 O +ATOM 2424 CB LEU A 187 105.308 31.198 -2.939 1.00 37.24 C +ATOM 2425 HB1 LEU A 187 106.333 31.461 -3.200 1.00 0.00 H +ATOM 2426 HB2 LEU A 187 104.722 32.108 -2.812 1.00 0.00 H +ATOM 2427 CG LEU A 187 105.352 30.491 -1.577 1.00 37.87 C +ATOM 2428 HG LEU A 187 105.904 29.559 -1.702 1.00 0.00 H +ATOM 2429 CD1 LEU A 187 106.082 31.351 -0.547 1.00 37.37 C +ATOM 2430 1HD1 LEU A 187 107.103 31.532 -0.884 1.00 0.00 H +ATOM 2431 2HD1 LEU A 187 105.561 32.302 -0.435 1.00 0.00 H +ATOM 2432 3HD1 LEU A 187 106.101 30.831 0.411 1.00 0.00 H +ATOM 2433 CD2 LEU A 187 103.952 30.142 -1.091 1.00 35.28 C +ATOM 2434 1HD2 LEU A 187 103.366 31.055 -0.990 1.00 0.00 H +ATOM 2435 2HD2 LEU A 187 103.473 29.479 -1.812 1.00 0.00 H +ATOM 2436 3HD2 LEU A 187 104.018 29.643 -0.124 1.00 0.00 H +ATOM 2437 N LEU A 188 103.723 31.323 -6.149 1.00 39.52 N +ATOM 2438 H LEU A 188 102.852 30.882 -5.791 1.00 0.00 H +ATOM 2439 CA LEU A 188 103.692 31.996 -7.442 1.00 40.19 C +ATOM 2440 HA LEU A 188 104.643 31.819 -7.945 1.00 0.00 H +ATOM 2441 C LEU A 188 103.510 33.492 -7.257 1.00 41.39 C +ATOM 2442 O LEU A 188 102.847 33.931 -6.316 1.00 41.08 O +ATOM 2443 CB LEU A 188 102.564 31.432 -8.309 1.00 40.09 C +ATOM 2444 HB1 LEU A 188 101.621 31.743 -7.861 1.00 0.00 H +ATOM 2445 HB2 LEU A 188 102.659 31.878 -9.299 1.00 0.00 H +ATOM 2446 CG LEU A 188 102.505 29.911 -8.494 1.00 41.66 C +ATOM 2447 HG LEU A 188 102.606 29.452 -7.510 1.00 0.00 H +ATOM 2448 CD1 LEU A 188 101.169 29.507 -9.090 1.00 40.40 C +ATOM 2449 1HD1 LEU A 188 100.366 29.817 -8.422 1.00 0.00 H +ATOM 2450 2HD1 LEU A 188 101.044 29.990 -10.059 1.00 0.00 H +ATOM 2451 3HD1 LEU A 188 101.141 28.425 -9.216 1.00 0.00 H +ATOM 2452 CD2 LEU A 188 103.661 29.395 -9.350 1.00 41.89 C +ATOM 2453 1HD2 LEU A 188 103.619 29.861 -10.335 1.00 0.00 H +ATOM 2454 2HD2 LEU A 188 104.607 29.644 -8.869 1.00 0.00 H +ATOM 2455 3HD2 LEU A 188 103.579 28.313 -9.455 1.00 0.00 H +ATOM 2456 N LEU A 189 104.100 34.264 -8.167 1.00 43.07 N +ATOM 2457 H LEU A 189 104.612 33.810 -8.950 1.00 0.00 H +ATOM 2458 CA LEU A 189 104.057 35.720 -8.109 1.00 44.83 C +ATOM 2459 HA LEU A 189 103.293 35.971 -7.373 1.00 0.00 H +ATOM 2460 C LEU A 189 103.666 36.353 -9.438 1.00 46.26 C +ATOM 2461 O LEU A 189 104.231 36.024 -10.483 1.00 45.49 O +ATOM 2462 CB LEU A 189 105.417 36.280 -7.688 1.00 44.63 C +ATOM 2463 HB1 LEU A 189 106.170 35.780 -8.297 1.00 0.00 H +ATOM 2464 HB2 LEU A 189 105.410 37.344 -7.923 1.00 0.00 H +ATOM 2465 CG LEU A 189 105.859 36.147 -6.235 1.00 45.20 C +ATOM 2466 HG LEU A 189 105.915 35.089 -5.979 1.00 0.00 H +ATOM 2467 CD1 LEU A 189 107.229 36.779 -6.070 1.00 43.96 C +ATOM 2468 1HD1 LEU A 189 107.943 36.270 -6.718 1.00 0.00 H +ATOM 2469 2HD1 LEU A 189 107.177 37.833 -6.342 1.00 0.00 H +ATOM 2470 3HD1 LEU A 189 107.548 36.686 -5.032 1.00 0.00 H +ATOM 2471 CD2 LEU A 189 104.853 36.787 -5.292 1.00 46.14 C +ATOM 2472 1HD2 LEU A 189 104.756 37.846 -5.530 1.00 0.00 H +ATOM 2473 2HD2 LEU A 189 103.886 36.297 -5.408 1.00 0.00 H +ATOM 2474 3HD2 LEU A 189 105.198 36.675 -4.264 1.00 0.00 H +ATOM 2475 N ASP A 190 102.690 37.252 -9.386 1.00 48.71 N +ATOM 2476 H ASP A 190 102.093 37.306 -8.536 1.00 0.00 H +ATOM 2477 CA ASP A 190 102.438 38.161 -10.489 1.00 52.12 C +ATOM 2478 HA ASP A 190 102.654 37.705 -11.455 1.00 0.00 H +ATOM 2479 C ASP A 190 103.342 39.370 -10.234 1.00 54.26 C +ATOM 2480 O ASP A 190 103.086 40.143 -9.308 1.00 54.71 O +ATOM 2481 CB ASP A 190 100.961 38.561 -10.531 1.00 52.87 C +ATOM 2482 HB1 ASP A 190 100.355 37.661 -10.425 1.00 0.00 H +ATOM 2483 HB2 ASP A 190 100.760 39.234 -9.698 1.00 0.00 H +ATOM 2484 CG ASP A 190 100.565 39.265 -11.833 1.00 56.81 C +ATOM 2485 OD1 ASP A 190 101.284 39.134 -12.848 1.00 57.13 O +ATOM 2486 OD2 ASP A 190 99.515 39.949 -11.840 1.00 58.93 O +ATOM 2487 N PRO A 191 104.428 39.514 -11.025 1.00 55.97 N +ATOM 2488 CA PRO A 191 105.454 40.533 -10.753 1.00 57.02 C +ATOM 2489 HA PRO A 191 105.857 40.420 -9.747 1.00 0.00 H +ATOM 2490 C PRO A 191 104.923 41.967 -10.788 1.00 57.69 C +ATOM 2491 O PRO A 191 105.404 42.814 -10.030 1.00 58.29 O +ATOM 2492 CB PRO A 191 106.481 40.319 -11.875 1.00 57.36 C +ATOM 2493 HB1 PRO A 191 106.853 41.276 -12.240 1.00 0.00 H +ATOM 2494 HB2 PRO A 191 107.317 39.717 -11.519 1.00 0.00 H +ATOM 2495 CG PRO A 191 105.740 39.600 -12.952 1.00 57.55 C +ATOM 2496 HG1 PRO A 191 105.224 40.308 -13.600 1.00 0.00 H +ATOM 2497 HG2 PRO A 191 106.422 38.994 -13.548 1.00 0.00 H +ATOM 2498 CD PRO A 191 104.753 38.728 -12.230 1.00 56.35 C +ATOM 2499 HD1 PRO A 191 105.199 37.770 -11.964 1.00 0.00 H +ATOM 2500 HD2 PRO A 191 103.864 38.557 -12.837 1.00 0.00 H +ATOM 2501 N ASP A 192 103.942 42.228 -11.651 1.00 57.48 N +ATOM 2502 H ASP A 192 103.583 41.462 -12.255 1.00 0.00 H +ATOM 2503 CA ASP A 192 103.358 43.560 -11.771 1.00 57.62 C +ATOM 2504 HA ASP A 192 104.180 44.274 -11.825 1.00 0.00 H +ATOM 2505 C ASP A 192 102.505 43.899 -10.545 1.00 56.66 C +ATOM 2506 O ASP A 192 102.722 44.929 -9.899 1.00 57.31 O +ATOM 2507 CB ASP A 192 102.525 43.692 -13.060 1.00 58.44 C +ATOM 2508 HB1 ASP A 192 101.633 43.074 -12.962 1.00 0.00 H +ATOM 2509 HB2 ASP A 192 102.232 44.735 -13.179 1.00 0.00 H +ATOM 2510 CG ASP A 192 103.287 43.253 -14.315 1.00 62.71 C +ATOM 2511 OD1 ASP A 192 104.449 43.683 -14.522 1.00 62.50 O +ATOM 2512 OD2 ASP A 192 102.706 42.480 -15.110 1.00 65.89 O +ATOM 2513 N THR A 193 101.554 43.023 -10.217 1.00 54.71 N +ATOM 2514 H THR A 193 101.489 42.128 -10.743 1.00 0.00 H +ATOM 2515 CA THR A 193 100.594 43.285 -9.134 1.00 52.79 C +ATOM 2516 HA THR A 193 100.488 44.370 -9.127 1.00 0.00 H +ATOM 2517 C THR A 193 101.077 42.864 -7.741 1.00 50.46 C +ATOM 2518 O THR A 193 100.492 43.263 -6.734 1.00 50.33 O +ATOM 2519 CB THR A 193 99.236 42.607 -9.409 1.00 53.24 C +ATOM 2520 HB THR A 193 98.556 42.843 -8.591 1.00 0.00 H +ATOM 2521 OG1 THR A 193 99.420 41.188 -9.495 1.00 54.85 O +ATOM 2522 HG1 THR A 193 98.548 40.753 -9.671 1.00 0.00 H +ATOM 2523 CG2 THR A 193 98.628 43.124 -10.707 1.00 53.01 C +ATOM 2524 1HG2 THR A 193 99.297 42.895 -11.537 1.00 0.00 H +ATOM 2525 2HG2 THR A 193 97.664 42.643 -10.872 1.00 0.00 H +ATOM 2526 3HG2 THR A 193 98.490 44.203 -10.638 1.00 0.00 H +ATOM 2527 N ALA A 194 102.140 42.063 -7.694 1.00 48.22 N +ATOM 2528 H ALA A 194 102.629 41.840 -8.584 1.00 0.00 H +ATOM 2529 CA ALA A 194 102.659 41.476 -6.447 1.00 45.91 C +ATOM 2530 HA ALA A 194 103.486 40.829 -6.740 1.00 0.00 H +ATOM 2531 C ALA A 194 101.648 40.565 -5.730 1.00 43.74 C +ATOM 2532 O ALA A 194 101.682 40.426 -4.505 1.00 42.82 O +ATOM 2533 CB ALA A 194 103.203 42.562 -5.505 1.00 45.70 C +ATOM 2534 HB1 ALA A 194 104.012 43.099 -6.000 1.00 0.00 H +ATOM 2535 HB2 ALA A 194 102.403 43.259 -5.255 1.00 0.00 H +ATOM 2536 HB3 ALA A 194 103.579 42.096 -4.594 1.00 0.00 H +ATOM 2537 N VAL A 195 100.751 39.954 -6.506 1.00 42.46 N +ATOM 2538 H VAL A 195 100.698 40.214 -7.512 1.00 0.00 H +ATOM 2539 CA VAL A 195 99.840 38.932 -5.993 1.00 40.91 C +ATOM 2540 HA VAL A 195 99.436 39.275 -5.040 1.00 0.00 H +ATOM 2541 C VAL A 195 100.624 37.635 -5.813 1.00 39.73 C +ATOM 2542 O VAL A 195 101.408 37.248 -6.690 1.00 39.41 O +ATOM 2543 CB VAL A 195 98.629 38.698 -6.933 1.00 41.41 C +ATOM 2544 HB VAL A 195 99.022 38.522 -7.934 1.00 0.00 H +ATOM 2545 CG1 VAL A 195 97.819 37.462 -6.507 1.00 38.93 C +ATOM 2546 1HG1 VAL A 195 98.459 36.580 -6.540 1.00 0.00 H +ATOM 2547 2HG1 VAL A 195 97.448 37.605 -5.492 1.00 0.00 H +ATOM 2548 3HG1 VAL A 195 96.978 37.328 -7.188 1.00 0.00 H +ATOM 2549 CG2 VAL A 195 97.724 39.925 -6.963 1.00 42.49 C +ATOM 2550 1HG2 VAL A 195 97.356 40.128 -5.957 1.00 0.00 H +ATOM 2551 2HG2 VAL A 195 98.290 40.784 -7.324 1.00 0.00 H +ATOM 2552 3HG2 VAL A 195 96.882 39.737 -7.629 1.00 0.00 H +ATOM 2553 N LEU A 196 100.431 36.994 -4.661 1.00 37.91 N +ATOM 2554 H LEU A 196 99.846 37.445 -3.929 1.00 0.00 H +ATOM 2555 CA LEU A 196 101.011 35.683 -4.389 1.00 36.77 C +ATOM 2556 HA LEU A 196 101.735 35.454 -5.171 1.00 0.00 H +ATOM 2557 C LEU A 196 99.915 34.622 -4.402 1.00 35.68 C +ATOM 2558 O LEU A 196 98.848 34.810 -3.808 1.00 35.23 O +ATOM 2559 CB LEU A 196 101.766 35.675 -3.044 1.00 36.57 C +ATOM 2560 HB1 LEU A 196 102.577 36.397 -3.132 1.00 0.00 H +ATOM 2561 HB2 LEU A 196 101.062 36.012 -2.283 1.00 0.00 H +ATOM 2562 CG LEU A 196 102.388 34.364 -2.528 1.00 37.74 C +ATOM 2563 HG LEU A 196 102.650 33.779 -3.409 1.00 0.00 H +ATOM 2564 CD1 LEU A 196 103.651 34.622 -1.730 1.00 36.26 C +ATOM 2565 1HD1 LEU A 196 104.382 35.125 -2.362 1.00 0.00 H +ATOM 2566 2HD1 LEU A 196 103.415 35.253 -0.873 1.00 0.00 H +ATOM 2567 3HD1 LEU A 196 104.060 33.673 -1.383 1.00 0.00 H +ATOM 2568 CD2 LEU A 196 101.396 33.548 -1.695 1.00 36.51 C +ATOM 2569 1HD2 LEU A 196 101.076 34.136 -0.835 1.00 0.00 H +ATOM 2570 2HD2 LEU A 196 100.530 33.297 -2.307 1.00 0.00 H +ATOM 2571 3HD2 LEU A 196 101.878 32.632 -1.352 1.00 0.00 H +ATOM 2572 N LYS A 197 100.190 33.513 -5.084 1.00 35.04 N +ATOM 2573 H LYS A 197 101.076 33.463 -5.626 1.00 0.00 H +ATOM 2574 CA LYS A 197 99.287 32.362 -5.096 1.00 34.02 C +ATOM 2575 HA LYS A 197 98.514 32.542 -4.349 1.00 0.00 H +ATOM 2576 C LYS A 197 100.019 31.083 -4.716 1.00 32.73 C +ATOM 2577 O LYS A 197 101.017 30.715 -5.336 1.00 32.14 O +ATOM 2578 CB LYS A 197 98.611 32.211 -6.458 1.00 33.72 C +ATOM 2579 HB1 LYS A 197 99.380 32.220 -7.231 1.00 0.00 H +ATOM 2580 HB2 LYS A 197 98.085 31.257 -6.481 1.00 0.00 H +ATOM 2581 CG LYS A 197 97.618 33.319 -6.750 1.00 35.91 C +ATOM 2582 HG1 LYS A 197 96.735 33.176 -6.127 1.00 0.00 H +ATOM 2583 HG2 LYS A 197 98.078 34.278 -6.512 1.00 0.00 H +ATOM 2584 CD LYS A 197 97.196 33.325 -8.205 1.00 37.45 C +ATOM 2585 HD1 LYS A 197 98.085 33.351 -8.835 1.00 0.00 H +ATOM 2586 HD2 LYS A 197 96.630 32.418 -8.416 1.00 0.00 H +ATOM 2587 CE LYS A 197 96.328 34.539 -8.516 1.00 39.09 C +ATOM 2588 HE1 LYS A 197 95.988 34.477 -9.550 1.00 0.00 H +ATOM 2589 HE2 LYS A 197 96.922 35.443 -8.384 1.00 0.00 H +ATOM 2590 NZ LYS A 197 95.146 34.602 -7.622 1.00 39.59 N +ATOM 2591 HZ1 LYS A 197 94.572 33.744 -7.747 1.00 0.00 H +ATOM 2592 HZ2 LYS A 197 95.463 34.667 -6.634 1.00 0.00 H +ATOM 2593 HZ3 LYS A 197 94.577 35.439 -7.860 1.00 0.00 H +ATOM 2594 N LEU A 198 99.520 30.427 -3.674 1.00 32.18 N +ATOM 2595 H LEU A 198 98.729 30.849 -3.147 1.00 0.00 H +ATOM 2596 CA LEU A 198 100.042 29.141 -3.246 1.00 31.42 C +ATOM 2597 HA LEU A 198 101.126 29.198 -3.144 1.00 0.00 H +ATOM 2598 C LEU A 198 99.694 28.089 -4.296 1.00 31.14 C +ATOM 2599 O LEU A 198 98.566 28.041 -4.772 1.00 30.91 O +ATOM 2600 CB LEU A 198 99.460 28.761 -1.876 1.00 30.79 C +ATOM 2601 HB1 LEU A 198 99.725 29.560 -1.183 1.00 0.00 H +ATOM 2602 HB2 LEU A 198 98.376 28.724 -1.988 1.00 0.00 H +ATOM 2603 CG LEU A 198 99.890 27.440 -1.225 1.00 30.51 C +ATOM 2604 HG LEU A 198 99.577 26.637 -1.893 1.00 0.00 H +ATOM 2605 CD1 LEU A 198 101.413 27.339 -1.076 1.00 27.35 C +ATOM 2606 1HD1 LEU A 198 101.878 27.400 -2.060 1.00 0.00 H +ATOM 2607 2HD1 LEU A 198 101.771 28.158 -0.452 1.00 0.00 H +ATOM 2608 3HD1 LEU A 198 101.669 26.387 -0.611 1.00 0.00 H +ATOM 2609 CD2 LEU A 198 99.197 27.245 0.126 1.00 30.96 C +ATOM 2610 1HD2 LEU A 198 99.463 28.067 0.791 1.00 0.00 H +ATOM 2611 2HD2 LEU A 198 98.117 27.229 -0.020 1.00 0.00 H +ATOM 2612 3HD2 LEU A 198 99.520 26.301 0.566 1.00 0.00 H +ATOM 2613 N CYS A 199 100.669 27.268 -4.670 1.00 31.35 N +ATOM 2614 H CYS A 199 101.623 27.392 -4.276 1.00 0.00 H +ATOM 2615 CA CYS A 199 100.419 26.194 -5.627 1.00 32.23 C +ATOM 2616 HA CYS A 199 99.337 26.083 -5.700 1.00 0.00 H +ATOM 2617 C CYS A 199 100.975 24.851 -5.156 1.00 31.71 C +ATOM 2618 O CYS A 199 101.567 24.755 -4.070 1.00 30.74 O +ATOM 2619 CB CYS A 199 100.970 26.556 -7.016 1.00 32.23 C +ATOM 2620 HB1 CYS A 199 100.714 27.596 -7.219 1.00 0.00 H +ATOM 2621 HB2 CYS A 199 100.483 25.913 -7.749 1.00 0.00 H +ATOM 2622 SG CYS A 199 102.759 26.372 -7.212 1.00 37.77 S +ATOM 2623 HG CYS A 199 103.406 27.190 -6.308 1.00 0.00 H +ATOM 2624 N ASP A 200 100.773 23.831 -5.995 1.00 31.80 N +ATOM 2625 H ASP A 200 100.208 24.015 -6.849 1.00 0.00 H +ATOM 2626 CA ASP A 200 101.289 22.470 -5.801 1.00 31.84 C +ATOM 2627 HA ASP A 200 100.928 21.899 -6.656 1.00 0.00 H +ATOM 2628 C ASP A 200 100.735 21.792 -4.563 1.00 32.52 C +ATOM 2629 O ASP A 200 101.406 21.701 -3.531 1.00 32.87 O +ATOM 2630 CB ASP A 200 102.825 22.421 -5.822 1.00 31.91 C +ATOM 2631 HB1 ASP A 200 103.184 23.083 -6.610 1.00 0.00 H +ATOM 2632 HB2 ASP A 200 103.198 22.769 -4.859 1.00 0.00 H +ATOM 2633 CG ASP A 200 103.368 21.016 -6.078 1.00 33.87 C +ATOM 2634 OD1 ASP A 200 102.609 20.035 -5.982 1.00 36.25 O +ATOM 2635 OD2 ASP A 200 104.568 20.884 -6.384 1.00 41.78 O +ATOM 2636 N PHE A 201 99.512 21.286 -4.694 1.00 33.00 N +ATOM 2637 H PHE A 201 99.018 21.400 -5.602 1.00 0.00 H +ATOM 2638 CA PHE A 201 98.839 20.579 -3.615 1.00 32.60 C +ATOM 2639 HA PHE A 201 99.310 20.869 -2.676 1.00 0.00 H +ATOM 2640 C PHE A 201 99.015 19.063 -3.712 1.00 33.21 C +ATOM 2641 O PHE A 201 98.199 18.301 -3.193 1.00 34.68 O +ATOM 2642 CB PHE A 201 97.362 20.990 -3.559 1.00 31.82 C +ATOM 2643 HB1 PHE A 201 96.954 20.953 -4.569 1.00 0.00 H +ATOM 2644 HB2 PHE A 201 96.829 20.280 -2.927 1.00 0.00 H +ATOM 2645 CG PHE A 201 97.151 22.369 -3.010 1.00 33.67 C +ATOM 2646 CD1 PHE A 201 97.367 23.496 -3.808 1.00 34.36 C +ATOM 2647 HD1 PHE A 201 97.674 23.369 -4.846 1.00 0.00 H +ATOM 2648 CD2 PHE A 201 96.769 22.550 -1.682 1.00 33.73 C +ATOM 2649 HD2 PHE A 201 96.607 21.680 -1.046 1.00 0.00 H +ATOM 2650 CE1 PHE A 201 97.194 24.785 -3.292 1.00 34.05 C +ATOM 2651 HE1 PHE A 201 97.363 25.656 -3.926 1.00 0.00 H +ATOM 2652 CE2 PHE A 201 96.591 23.829 -1.156 1.00 35.25 C +ATOM 2653 HE2 PHE A 201 96.286 23.955 -0.117 1.00 0.00 H +ATOM 2654 CZ PHE A 201 96.805 24.951 -1.964 1.00 33.31 C +ATOM 2655 HZ PHE A 201 96.668 25.952 -1.556 1.00 0.00 H +ATOM 2656 N GLY A 202 100.094 18.628 -4.356 1.00 33.03 N +ATOM 2657 H GLY A 202 100.756 19.322 -4.758 1.00 0.00 H +ATOM 2658 CA GLY A 202 100.376 17.199 -4.515 1.00 34.17 C +ATOM 2659 HA1 GLY A 202 99.458 16.710 -4.841 1.00 0.00 H +ATOM 2660 HA2 GLY A 202 101.138 17.091 -5.287 1.00 0.00 H +ATOM 2661 C GLY A 202 100.870 16.483 -3.265 1.00 35.33 C +ATOM 2662 O GLY A 202 101.008 15.256 -3.257 1.00 35.64 O +ATOM 2663 N SER A 203 101.162 17.250 -2.218 1.00 35.70 N +ATOM 2664 H SER A 203 101.092 18.283 -2.321 1.00 0.00 H +ATOM 2665 CA SER A 203 101.576 16.701 -0.932 1.00 35.77 C +ATOM 2666 HA SER A 203 101.700 15.624 -1.042 1.00 0.00 H +ATOM 2667 C SER A 203 100.515 16.985 0.120 1.00 35.24 C +ATOM 2668 O SER A 203 100.604 16.504 1.245 1.00 34.86 O +ATOM 2669 CB SER A 203 102.909 17.311 -0.491 1.00 36.25 C +ATOM 2670 HB1 SER A 203 103.106 17.025 0.542 1.00 0.00 H +ATOM 2671 HB2 SER A 203 102.843 18.397 -0.560 1.00 0.00 H +ATOM 2672 OG SER A 203 103.976 16.862 -1.305 1.00 36.62 O +ATOM 2673 HG SER A 203 104.822 17.273 -0.995 1.00 0.00 H +ATOM 2674 N ALA A 204 99.516 17.776 -0.258 1.00 35.16 N +ATOM 2675 H ALA A 204 99.459 18.077 -1.252 1.00 0.00 H +ATOM 2676 CA ALA A 204 98.504 18.231 0.673 1.00 35.34 C +ATOM 2677 HA ALA A 204 99.017 18.626 1.550 1.00 0.00 H +ATOM 2678 C ALA A 204 97.618 17.091 1.156 1.00 36.68 C +ATOM 2679 O ALA A 204 97.415 16.098 0.447 1.00 36.87 O +ATOM 2680 CB ALA A 204 97.674 19.346 0.054 1.00 34.74 C +ATOM 2681 HB1 ALA A 204 98.324 20.183 -0.200 1.00 0.00 H +ATOM 2682 HB2 ALA A 204 97.186 18.976 -0.848 1.00 0.00 H +ATOM 2683 HB3 ALA A 204 96.919 19.675 0.768 1.00 0.00 H +ATOM 2684 N LYS A 205 97.112 17.239 2.379 1.00 37.66 N +ATOM 2685 H LYS A 205 97.354 18.094 2.919 1.00 0.00 H +ATOM 2686 CA LYS A 205 96.233 16.251 2.991 1.00 38.03 C +ATOM 2687 HA LYS A 205 95.656 15.779 2.196 1.00 0.00 H +ATOM 2688 C LYS A 205 95.279 16.915 3.971 1.00 38.14 C +ATOM 2689 O LYS A 205 95.652 17.851 4.678 1.00 37.25 O +ATOM 2690 CB LYS A 205 97.050 15.181 3.722 1.00 38.45 C +ATOM 2691 HB1 LYS A 205 97.847 14.844 3.059 1.00 0.00 H +ATOM 2692 HB2 LYS A 205 97.487 15.632 4.613 1.00 0.00 H +ATOM 2693 CG LYS A 205 96.235 13.967 4.148 1.00 38.11 C +ATOM 2694 HG1 LYS A 205 95.322 14.309 4.635 1.00 0.00 H +ATOM 2695 HG2 LYS A 205 95.978 13.386 3.262 1.00 0.00 H +ATOM 2696 CD LYS A 205 96.998 13.084 5.106 1.00 39.13 C +ATOM 2697 HD1 LYS A 205 97.890 12.704 4.607 1.00 0.00 H +ATOM 2698 HD2 LYS A 205 97.292 13.673 5.975 1.00 0.00 H +ATOM 2699 CE LYS A 205 96.144 11.903 5.569 1.00 37.04 C +ATOM 2700 HE1 LYS A 205 95.686 11.431 4.700 1.00 0.00 H +ATOM 2701 HE2 LYS A 205 95.363 12.267 6.237 1.00 0.00 H +ATOM 2702 NZ LYS A 205 96.975 10.897 6.291 1.00 34.91 N +ATOM 2703 HZ1 LYS A 205 97.719 10.544 5.656 1.00 0.00 H +ATOM 2704 HZ2 LYS A 205 97.411 11.342 7.124 1.00 0.00 H +ATOM 2705 HZ3 LYS A 205 96.373 10.106 6.595 1.00 0.00 H +ATOM 2706 N GLN A 206 94.046 16.423 3.997 1.00 39.58 N +ATOM 2707 H GLN A 206 93.756 15.756 3.254 1.00 0.00 H +ATOM 2708 CA GLN A 206 93.086 16.786 5.031 1.00 41.25 C +ATOM 2709 HA GLN A 206 93.118 17.856 5.238 1.00 0.00 H +ATOM 2710 C GLN A 206 93.451 15.971 6.268 1.00 40.77 C +ATOM 2711 O GLN A 206 93.297 14.749 6.278 1.00 40.79 O +ATOM 2712 CB GLN A 206 91.669 16.441 4.579 1.00 42.55 C +ATOM 2713 HB1 GLN A 206 91.560 16.743 3.537 1.00 0.00 H +ATOM 2714 HB2 GLN A 206 91.539 15.362 4.659 1.00 0.00 H +ATOM 2715 CG GLN A 206 90.570 17.114 5.387 1.00 51.03 C +ATOM 2716 HG1 GLN A 206 89.889 16.347 5.756 1.00 0.00 H +ATOM 2717 HG2 GLN A 206 91.025 17.631 6.232 1.00 0.00 H +ATOM 2718 CD GLN A 206 89.776 18.119 4.571 1.00 58.88 C +ATOM 2719 OE1 GLN A 206 89.989 18.275 3.365 1.00 61.93 O +ATOM 2720 NE2 GLN A 206 88.835 18.793 5.223 1.00 62.13 N +ATOM 2721 1HE2 GLN A 206 88.244 19.483 4.717 1.00 0.00 H +ATOM 2722 2HE2 GLN A 206 88.689 18.631 6.240 1.00 0.00 H +ATOM 2723 N LEU A 207 93.956 16.643 7.298 1.00 40.52 N +ATOM 2724 H LEU A 207 94.014 17.680 7.253 1.00 0.00 H +ATOM 2725 CA LEU A 207 94.430 15.948 8.492 1.00 40.49 C +ATOM 2726 HA LEU A 207 94.845 14.997 8.158 1.00 0.00 H +ATOM 2727 C LEU A 207 93.293 15.646 9.465 1.00 41.17 C +ATOM 2728 O LEU A 207 92.523 16.542 9.833 1.00 40.72 O +ATOM 2729 CB LEU A 207 95.537 16.742 9.197 1.00 39.38 C +ATOM 2730 HB1 LEU A 207 95.092 17.678 9.534 1.00 0.00 H +ATOM 2731 HB2 LEU A 207 95.847 16.156 10.063 1.00 0.00 H +ATOM 2732 CG LEU A 207 96.807 17.104 8.426 1.00 39.03 C +ATOM 2733 HG LEU A 207 96.524 17.796 7.633 1.00 0.00 H +ATOM 2734 CD1 LEU A 207 97.803 17.773 9.373 1.00 40.40 C +ATOM 2735 1HD1 LEU A 207 97.358 18.678 9.787 1.00 0.00 H +ATOM 2736 2HD1 LEU A 207 98.051 17.086 10.182 1.00 0.00 H +ATOM 2737 3HD1 LEU A 207 98.708 18.031 8.823 1.00 0.00 H +ATOM 2738 CD2 LEU A 207 97.447 15.900 7.736 1.00 34.36 C +ATOM 2739 1HD2 LEU A 207 97.713 15.153 8.484 1.00 0.00 H +ATOM 2740 2HD2 LEU A 207 96.739 15.470 7.028 1.00 0.00 H +ATOM 2741 3HD2 LEU A 207 98.344 16.221 7.206 1.00 0.00 H +ATOM 2742 N VAL A 208 93.200 14.378 9.864 1.00 41.89 N +ATOM 2743 H VAL A 208 93.829 13.671 9.432 1.00 0.00 H +ATOM 2744 CA VAL A 208 92.249 13.941 10.884 1.00 43.17 C +ATOM 2745 HA VAL A 208 91.629 14.795 11.157 1.00 0.00 H +ATOM 2746 C VAL A 208 93.019 13.436 12.103 1.00 44.20 C +ATOM 2747 O VAL A 208 93.805 12.485 11.999 1.00 44.24 O +ATOM 2748 CB VAL A 208 91.289 12.830 10.357 1.00 43.58 C +ATOM 2749 HB VAL A 208 91.903 11.997 10.014 1.00 0.00 H +ATOM 2750 CG1 VAL A 208 90.371 12.320 11.474 1.00 41.55 C +ATOM 2751 1HG1 VAL A 208 90.977 11.905 12.280 1.00 0.00 H +ATOM 2752 2HG1 VAL A 208 89.772 13.147 11.857 1.00 0.00 H +ATOM 2753 3HG1 VAL A 208 89.713 11.547 11.077 1.00 0.00 H +ATOM 2754 CG2 VAL A 208 90.462 13.335 9.171 1.00 42.01 C +ATOM 2755 1HG2 VAL A 208 89.866 14.192 9.484 1.00 0.00 H +ATOM 2756 2HG2 VAL A 208 91.131 13.631 8.363 1.00 0.00 H +ATOM 2757 3HG2 VAL A 208 89.802 12.539 8.825 1.00 0.00 H +ATOM 2758 N ARG A 209 92.793 14.079 13.248 1.00 45.16 N +ATOM 2759 H ARG A 209 92.169 14.911 13.242 1.00 0.00 H +ATOM 2760 CA ARG A 209 93.395 13.653 14.518 1.00 46.93 C +ATOM 2761 HA ARG A 209 94.475 13.753 14.413 1.00 0.00 H +ATOM 2762 C ARG A 209 93.103 12.179 14.827 1.00 46.77 C +ATOM 2763 O ARG A 209 91.978 11.707 14.656 1.00 45.93 O +ATOM 2764 CB ARG A 209 92.933 14.554 15.670 1.00 47.15 C +ATOM 2765 HB1 ARG A 209 91.865 14.741 15.555 1.00 0.00 H +ATOM 2766 HB2 ARG A 209 93.110 14.031 16.610 1.00 0.00 H +ATOM 2767 CG ARG A 209 93.657 15.899 15.722 1.00 49.65 C +ATOM 2768 HG1 ARG A 209 94.709 15.721 15.945 1.00 0.00 H +ATOM 2769 HG2 ARG A 209 93.570 16.381 14.748 1.00 0.00 H +ATOM 2770 CD ARG A 209 93.084 16.832 16.782 1.00 48.51 C +ATOM 2771 HD1 ARG A 209 93.772 17.666 16.923 1.00 0.00 H +ATOM 2772 HD2 ARG A 209 92.987 16.281 17.717 1.00 0.00 H +ATOM 2773 NE ARG A 209 91.772 17.363 16.412 1.00 56.92 N +ATOM 2774 HE ARG A 209 91.386 17.095 15.484 1.00 0.00 H +ATOM 2775 CZ ARG A 209 91.036 18.167 17.181 1.00 58.48 C +ATOM 2776 NH1 ARG A 209 91.481 18.545 18.375 1.00 57.60 N +ATOM 2777 1HH1 ARG A 209 92.407 18.214 18.714 1.00 0.00 H +ATOM 2778 2HH1 ARG A 209 90.903 19.172 18.971 1.00 0.00 H +ATOM 2779 NH2 ARG A 209 89.853 18.595 16.754 1.00 57.04 N +ATOM 2780 1HH2 ARG A 209 89.501 18.303 15.820 1.00 0.00 H +ATOM 2781 2HH2 ARG A 209 89.279 19.222 17.354 1.00 0.00 H +ATOM 2782 N GLY A 210 94.135 11.459 15.259 1.00 47.38 N +ATOM 2783 H GLY A 210 95.045 11.935 15.423 1.00 0.00 H +ATOM 2784 CA GLY A 210 94.034 10.025 15.510 1.00 47.83 C +ATOM 2785 HA1 GLY A 210 94.653 9.779 16.373 1.00 0.00 H +ATOM 2786 HA2 GLY A 210 92.994 9.784 15.730 1.00 0.00 H +ATOM 2787 C GLY A 210 94.488 9.178 14.332 1.00 48.51 C +ATOM 2788 O GLY A 210 94.958 8.053 14.523 1.00 48.94 O +ATOM 2789 N GLU A 211 94.343 9.714 13.118 1.00 48.03 N +ATOM 2790 H GLU A 211 93.916 10.659 13.034 1.00 0.00 H +ATOM 2791 CA GLU A 211 94.764 9.017 11.902 1.00 48.00 C +ATOM 2792 HA GLU A 211 94.764 7.947 12.112 1.00 0.00 H +ATOM 2793 C GLU A 211 96.180 9.441 11.506 1.00 46.74 C +ATOM 2794 O GLU A 211 96.414 10.612 11.195 1.00 46.45 O +ATOM 2795 CB GLU A 211 93.788 9.270 10.750 1.00 47.57 C +ATOM 2796 HB1 GLU A 211 93.793 10.337 10.527 1.00 0.00 H +ATOM 2797 HB2 GLU A 211 94.139 8.717 9.879 1.00 0.00 H +ATOM 2798 CG GLU A 211 92.347 8.848 11.036 1.00 50.91 C +ATOM 2799 HG1 GLU A 211 92.341 7.791 11.301 1.00 0.00 H +ATOM 2800 HG2 GLU A 211 91.974 9.434 11.876 1.00 0.00 H +ATOM 2801 CD GLU A 211 91.416 9.056 9.846 1.00 50.11 C +ATOM 2802 OE1 GLU A 211 91.892 9.013 8.688 1.00 54.71 O +ATOM 2803 OE2 GLU A 211 90.201 9.254 10.071 1.00 55.06 O +ATOM 2804 N PRO A 212 97.129 8.484 11.517 1.00 45.65 N +ATOM 2805 CA PRO A 212 98.544 8.776 11.288 1.00 44.25 C +ATOM 2806 HA PRO A 212 98.893 9.571 11.948 1.00 0.00 H +ATOM 2807 C PRO A 212 98.850 9.301 9.882 1.00 42.42 C +ATOM 2808 O PRO A 212 98.161 8.959 8.912 1.00 42.12 O +ATOM 2809 CB PRO A 212 99.222 7.418 11.511 1.00 44.44 C +ATOM 2810 HB1 PRO A 212 100.061 7.289 10.827 1.00 0.00 H +ATOM 2811 HB2 PRO A 212 99.575 7.327 12.538 1.00 0.00 H +ATOM 2812 CG PRO A 212 98.157 6.421 11.231 1.00 45.05 C +ATOM 2813 HG1 PRO A 212 98.079 6.233 10.160 1.00 0.00 H +ATOM 2814 HG2 PRO A 212 98.362 5.484 11.749 1.00 0.00 H +ATOM 2815 CD PRO A 212 96.903 7.044 11.749 1.00 45.48 C +ATOM 2816 HD1 PRO A 212 96.770 6.834 12.810 1.00 0.00 H +ATOM 2817 HD2 PRO A 212 96.032 6.690 11.198 1.00 0.00 H +ATOM 2818 N ASN A 213 99.889 10.126 9.799 1.00 40.19 N +ATOM 2819 H ASN A 213 100.420 10.342 10.667 1.00 0.00 H +ATOM 2820 CA ASN A 213 100.319 10.742 8.553 1.00 38.07 C +ATOM 2821 HA ASN A 213 99.740 10.333 7.725 1.00 0.00 H +ATOM 2822 C ASN A 213 101.791 10.456 8.354 1.00 37.30 C +ATOM 2823 O ASN A 213 102.527 10.333 9.329 1.00 36.89 O +ATOM 2824 CB ASN A 213 100.097 12.254 8.610 1.00 37.25 C +ATOM 2825 HB1 ASN A 213 100.821 12.686 9.301 1.00 0.00 H +ATOM 2826 HB2 ASN A 213 100.256 12.667 7.614 1.00 0.00 H +ATOM 2827 CG ASN A 213 98.697 12.631 9.075 1.00 34.90 C +ATOM 2828 OD1 ASN A 213 97.725 12.458 8.347 1.00 34.52 O +ATOM 2829 ND2 ASN A 213 98.595 13.166 10.285 1.00 32.03 N +ATOM 2830 1HD2 ASN A 213 97.665 13.456 10.648 1.00 0.00 H +ATOM 2831 2HD2 ASN A 213 99.445 13.295 10.870 1.00 0.00 H +ATOM 2832 N VAL A 214 102.224 10.338 7.100 1.00 37.51 N +ATOM 2833 H VAL A 214 101.553 10.465 6.316 1.00 0.00 H +ATOM 2834 CA VAL A 214 103.630 10.032 6.802 1.00 37.44 C +ATOM 2835 HA VAL A 214 103.894 9.104 7.310 1.00 0.00 H +ATOM 2836 C VAL A 214 104.552 11.132 7.364 1.00 38.43 C +ATOM 2837 O VAL A 214 104.213 12.323 7.332 1.00 37.81 O +ATOM 2838 CB VAL A 214 103.863 9.745 5.276 1.00 37.02 C +ATOM 2839 HB VAL A 214 103.053 9.092 4.951 1.00 0.00 H +ATOM 2840 CG1 VAL A 214 103.777 11.021 4.420 1.00 35.50 C +ATOM 2841 1HG1 VAL A 214 102.789 11.467 4.533 1.00 0.00 H +ATOM 2842 2HG1 VAL A 214 104.536 11.730 4.750 1.00 0.00 H +ATOM 2843 3HG1 VAL A 214 103.945 10.767 3.373 1.00 0.00 H +ATOM 2844 CG2 VAL A 214 105.182 9.013 5.046 1.00 37.30 C +ATOM 2845 1HG2 VAL A 214 106.005 9.625 5.414 1.00 0.00 H +ATOM 2846 2HG2 VAL A 214 105.167 8.063 5.580 1.00 0.00 H +ATOM 2847 3HG2 VAL A 214 105.313 8.829 3.980 1.00 0.00 H +ATOM 2848 N SER A 215 105.690 10.723 7.918 1.00 39.39 N +ATOM 2849 H SER A 215 105.921 9.709 7.915 1.00 0.00 H +ATOM 2850 CA SER A 215 106.622 11.666 8.530 1.00 41.15 C +ATOM 2851 HA SER A 215 106.028 12.497 8.909 1.00 0.00 H +ATOM 2852 C SER A 215 107.611 12.251 7.519 1.00 41.77 C +ATOM 2853 O SER A 215 107.943 13.435 7.593 1.00 42.11 O +ATOM 2854 CB SER A 215 107.362 11.018 9.706 1.00 41.44 C +ATOM 2855 HB1 SER A 215 106.647 10.468 10.318 1.00 0.00 H +ATOM 2856 HB2 SER A 215 107.828 11.798 10.308 1.00 0.00 H +ATOM 2857 OG SER A 215 108.364 10.125 9.246 1.00 45.20 O +ATOM 2858 HG SER A 215 107.945 9.412 8.702 1.00 0.00 H +HETATM 2859 N PTR A 216 108.080 11.430 6.579 1.00 42.48 N +HETATM 2860 H PTR A 216 107.792 10.431 6.582 1.00 0.00 H +HETATM 2861 CA PTR A 216 108.997 11.914 5.539 1.00 43.49 C +HETATM 2862 HA PTR A 216 109.722 12.546 6.052 1.00 0.00 H +HETATM 2863 C PTR A 216 108.217 12.717 4.500 1.00 42.44 C +HETATM 2864 O PTR A 216 107.777 12.186 3.477 1.00 42.83 O +HETATM 2865 CB PTR A 216 109.831 10.824 4.856 1.00 45.08 C +HETATM 2866 HB1 PTR A 216 110.243 10.172 5.626 1.00 0.00 H +HETATM 2867 HB2 PTR A 216 109.176 10.246 4.204 1.00 0.00 H +HETATM 2868 CG PTR A 216 110.981 11.370 4.021 1.00 49.32 C +HETATM 2869 CD1 PTR A 216 112.101 11.946 4.630 1.00 48.86 C +HETATM 2870 HD1 PTR A 216 112.143 12.013 5.717 1.00 0.00 H +HETATM 2871 CD2 PTR A 216 110.959 11.293 2.627 1.00 49.49 C +HETATM 2872 HD2 PTR A 216 110.102 10.839 2.129 1.00 0.00 H +HETATM 2873 CE1 PTR A 216 113.159 12.434 3.877 1.00 50.41 C +HETATM 2874 HE1 PTR A 216 114.027 12.869 4.372 1.00 0.00 H +HETATM 2875 CE2 PTR A 216 112.012 11.786 1.864 1.00 51.85 C +HETATM 2876 HE2 PTR A 216 111.978 11.717 0.777 1.00 0.00 H +HETATM 2877 CZ PTR A 216 113.109 12.367 2.491 1.00 51.61 C +HETATM 2878 OH PTR A 216 114.044 12.781 1.782 1.00 52.48 O +HETATM 2879 P PTR A 216 114.878 14.164 1.935 1.00 53.52 P +HETATM 2880 O1P PTR A 216 113.971 15.280 1.587 1.00 51.34 O +HETATM 2881 O2P PTR A 216 116.055 14.133 0.941 1.00 52.26 O +HETATM 2882 O3P PTR A 216 115.465 14.357 3.347 1.00 51.54 O +ATOM 2883 N ILE A 217 108.041 14.000 4.788 1.00 40.74 N +ATOM 2884 H ILE A 217 108.502 14.389 5.635 1.00 0.00 H +ATOM 2885 CA ILE A 217 107.229 14.884 3.966 1.00 39.12 C +ATOM 2886 HA ILE A 217 107.243 14.577 2.920 1.00 0.00 H +ATOM 2887 C ILE A 217 107.828 16.288 4.083 1.00 37.98 C +ATOM 2888 O ILE A 217 108.600 16.556 5.016 1.00 37.56 O +ATOM 2889 CB ILE A 217 105.719 14.819 4.391 1.00 39.54 C +ATOM 2890 HB ILE A 217 105.480 13.770 4.568 1.00 0.00 H +ATOM 2891 CG1 ILE A 217 104.788 15.303 3.270 1.00 40.00 C +ATOM 2892 1HG1 ILE A 217 103.793 15.443 3.692 1.00 0.00 H +ATOM 2893 2HG1 ILE A 217 105.164 16.259 2.906 1.00 0.00 H +ATOM 2894 CG2 ILE A 217 105.467 15.567 5.713 1.00 37.72 C +ATOM 2895 1HG2 ILE A 217 106.066 15.116 6.504 1.00 0.00 H +ATOM 2896 2HG2 ILE A 217 105.746 16.614 5.595 1.00 0.00 H +ATOM 2897 3HG2 ILE A 217 104.410 15.498 5.972 1.00 0.00 H +ATOM 2898 CD1 ILE A 217 104.670 14.360 2.086 1.00 43.33 C +ATOM 2899 1HD1 ILE A 217 105.653 14.217 1.638 1.00 0.00 H +ATOM 2900 2HD1 ILE A 217 104.281 13.400 2.425 1.00 0.00 H +ATOM 2901 3HD1 ILE A 217 103.992 14.788 1.348 1.00 0.00 H +ATOM 2902 N CYS A 218 107.489 17.150 3.120 0.50 36.85 N +ATOM 2903 H CYS A 218 106.811 16.834 2.398 1.00 0.00 H +ATOM 2904 CA CYS A 218 108.016 18.517 3.019 0.50 36.27 C +ATOM 2905 HA CYS A 218 107.411 19.046 2.283 1.00 0.00 H +ATOM 2906 C CYS A 218 109.461 18.528 2.518 0.50 36.22 C +ATOM 2907 O CYS A 218 110.255 17.650 2.866 0.50 35.85 O +ATOM 2908 CB CYS A 218 107.890 19.260 4.358 0.50 35.97 C +ATOM 2909 HB1 CYS A 218 108.679 18.901 5.019 1.00 0.00 H +ATOM 2910 HB2 CYS A 218 106.919 19.017 4.789 1.00 0.00 H +ATOM 2911 SG CYS A 218 108.021 21.049 4.255 0.50 35.48 S +ATOM 2912 HG CYS A 218 107.892 21.592 5.517 1.00 0.00 H +ATOM 2913 N SER A 219 109.791 19.522 1.692 1.00 36.44 N +ATOM 2914 H SER A 219 109.054 20.188 1.384 1.00 0.00 H +ATOM 2915 CA SER A 219 111.155 19.703 1.208 1.00 36.20 C +ATOM 2916 HA SER A 219 111.484 18.806 0.683 1.00 0.00 H +ATOM 2917 C SER A 219 112.055 19.963 2.412 1.00 35.57 C +ATOM 2918 O SER A 219 111.694 20.732 3.308 1.00 35.20 O +ATOM 2919 CB SER A 219 111.231 20.860 0.215 1.00 36.45 C +ATOM 2920 HB1 SER A 219 112.236 20.914 -0.203 1.00 0.00 H +ATOM 2921 HB2 SER A 219 111.002 21.794 0.728 1.00 0.00 H +ATOM 2922 OG SER A 219 110.297 20.656 -0.830 1.00 41.83 O +ATOM 2923 HG SER A 219 109.384 20.609 -0.450 1.00 0.00 H +ATOM 2924 N ARG A 220 113.216 19.311 2.414 1.00 34.83 N +ATOM 2925 H ARG A 220 113.515 18.836 1.538 1.00 0.00 H +ATOM 2926 CA ARG A 220 114.093 19.226 3.580 1.00 34.98 C +ATOM 2927 HA ARG A 220 113.549 18.604 4.291 1.00 0.00 H +ATOM 2928 C ARG A 220 114.341 20.538 4.323 1.00 34.50 C +ATOM 2929 O ARG A 220 114.184 20.581 5.542 1.00 34.84 O +ATOM 2930 CB ARG A 220 115.426 18.578 3.192 1.00 35.23 C +ATOM 2931 HB1 ARG A 220 115.213 17.698 2.585 1.00 0.00 H +ATOM 2932 HB2 ARG A 220 115.995 19.296 2.602 1.00 0.00 H +ATOM 2933 CG ARG A 220 116.286 18.145 4.375 1.00 37.51 C +ATOM 2934 HG1 ARG A 220 116.297 18.941 5.120 1.00 0.00 H +ATOM 2935 HG2 ARG A 220 115.862 17.243 4.815 1.00 0.00 H +ATOM 2936 CD ARG A 220 117.711 17.860 3.927 1.00 40.31 C +ATOM 2937 HD1 ARG A 220 118.300 17.559 4.793 1.00 0.00 H +ATOM 2938 HD2 ARG A 220 118.135 18.768 3.499 1.00 0.00 H +ATOM 2939 NE ARG A 220 117.762 16.794 2.925 1.00 45.07 N +ATOM 2940 HE ARG A 220 117.140 15.972 3.063 1.00 0.00 H +ATOM 2941 CZ ARG A 220 118.548 16.800 1.849 1.00 47.09 C +ATOM 2942 NH1 ARG A 220 119.361 17.826 1.609 1.00 46.73 N +ATOM 2943 1HH1 ARG A 220 119.387 18.633 2.264 1.00 0.00 H +ATOM 2944 2HH1 ARG A 220 119.970 17.821 0.766 1.00 0.00 H +ATOM 2945 NH2 ARG A 220 118.510 15.778 1.002 1.00 44.88 N +ATOM 2946 1HH2 ARG A 220 117.869 14.979 1.180 1.00 0.00 H +ATOM 2947 2HH2 ARG A 220 119.121 15.777 0.160 1.00 0.00 H +ATOM 2948 N TYR A 221 114.724 21.595 3.599 1.00 33.56 N +ATOM 2949 H TYR A 221 114.776 21.505 2.564 1.00 0.00 H +ATOM 2950 CA TYR A 221 115.075 22.883 4.223 1.00 32.75 C +ATOM 2951 HA TYR A 221 115.883 22.651 4.916 1.00 0.00 H +ATOM 2952 C TYR A 221 113.925 23.500 5.033 1.00 31.06 C +ATOM 2953 O TYR A 221 114.158 24.284 5.953 1.00 30.68 O +ATOM 2954 CB TYR A 221 115.569 23.908 3.180 1.00 33.94 C +ATOM 2955 HB1 TYR A 221 114.777 24.032 2.442 1.00 0.00 H +ATOM 2956 HB2 TYR A 221 115.731 24.852 3.699 1.00 0.00 H +ATOM 2957 CG TYR A 221 116.847 23.574 2.428 1.00 33.82 C +ATOM 2958 CD1 TYR A 221 117.641 22.478 2.778 1.00 35.75 C +ATOM 2959 HD1 TYR A 221 117.343 21.846 3.615 1.00 0.00 H +ATOM 2960 CD2 TYR A 221 117.256 24.360 1.348 1.00 35.50 C +ATOM 2961 HD2 TYR A 221 116.646 25.211 1.047 1.00 0.00 H +ATOM 2962 CE1 TYR A 221 118.813 22.177 2.073 1.00 35.46 C +ATOM 2963 HE1 TYR A 221 119.416 21.315 2.357 1.00 0.00 H +ATOM 2964 CE2 TYR A 221 118.433 24.078 0.644 1.00 33.85 C +ATOM 2965 HE2 TYR A 221 118.743 24.714 -0.186 1.00 0.00 H +ATOM 2966 CZ TYR A 221 119.203 22.982 1.011 1.00 36.27 C +ATOM 2967 OH TYR A 221 120.362 22.688 0.315 1.00 37.19 O +ATOM 2968 HH TYR A 221 120.784 21.882 0.705 1.00 0.00 H +ATOM 2969 N TYR A 222 112.696 23.113 4.700 1.00 30.19 N +ATOM 2970 H TYR A 222 112.594 22.339 4.012 1.00 0.00 H +ATOM 2971 CA TYR A 222 111.473 23.718 5.250 1.00 29.70 C +ATOM 2972 HA TYR A 222 111.753 24.562 5.881 1.00 0.00 H +ATOM 2973 C TYR A 222 110.710 22.749 6.154 1.00 29.82 C +ATOM 2974 O TYR A 222 109.633 23.074 6.673 1.00 30.34 O +ATOM 2975 CB TYR A 222 110.593 24.225 4.088 1.00 29.65 C +ATOM 2976 HB1 TYR A 222 110.163 23.371 3.565 1.00 0.00 H +ATOM 2977 HB2 TYR A 222 109.791 24.845 4.489 1.00 0.00 H +ATOM 2978 CG TYR A 222 111.414 25.041 3.117 1.00 30.77 C +ATOM 2979 CD1 TYR A 222 111.606 26.406 3.320 1.00 31.45 C +ATOM 2980 HD1 TYR A 222 111.128 26.893 4.170 1.00 0.00 H +ATOM 2981 CD2 TYR A 222 112.070 24.434 2.042 1.00 32.20 C +ATOM 2982 HD2 TYR A 222 111.953 23.363 1.879 1.00 0.00 H +ATOM 2983 CE1 TYR A 222 112.394 27.157 2.460 1.00 29.33 C +ATOM 2984 HE1 TYR A 222 112.513 28.228 2.622 1.00 0.00 H +ATOM 2985 CE2 TYR A 222 112.872 25.177 1.174 1.00 30.21 C +ATOM 2986 HE2 TYR A 222 113.370 24.694 0.333 1.00 0.00 H +ATOM 2987 CZ TYR A 222 113.028 26.540 1.395 1.00 31.49 C +ATOM 2988 OH TYR A 222 113.816 27.293 0.548 1.00 29.96 O +ATOM 2989 HH TYR A 222 113.816 28.236 0.850 1.00 0.00 H +ATOM 2990 N ARG A 223 111.293 21.567 6.352 1.00 29.16 N +ATOM 2991 H ARG A 223 112.233 21.405 5.937 1.00 0.00 H +ATOM 2992 CA ARG A 223 110.678 20.484 7.125 1.00 28.62 C +ATOM 2993 HA ARG A 223 109.633 20.399 6.828 1.00 0.00 H +ATOM 2994 C ARG A 223 110.688 20.777 8.629 1.00 27.15 C +ATOM 2995 O ARG A 223 111.745 20.996 9.214 1.00 26.55 O +ATOM 2996 CB ARG A 223 111.408 19.169 6.821 1.00 28.75 C +ATOM 2997 HB1 ARG A 223 111.420 19.036 5.739 1.00 0.00 H +ATOM 2998 HB2 ARG A 223 112.431 19.263 7.185 1.00 0.00 H +ATOM 2999 CG ARG A 223 110.807 17.912 7.439 1.00 30.83 C +ATOM 3000 HG1 ARG A 223 110.852 17.988 8.525 1.00 0.00 H +ATOM 3001 HG2 ARG A 223 109.767 17.818 7.125 1.00 0.00 H +ATOM 3002 CD ARG A 223 111.587 16.676 6.985 1.00 29.86 C +ATOM 3003 HD1 ARG A 223 111.190 15.799 7.496 1.00 0.00 H +ATOM 3004 HD2 ARG A 223 112.637 16.803 7.247 1.00 0.00 H +ATOM 3005 NE ARG A 223 111.478 16.476 5.541 1.00 35.26 N +ATOM 3006 HE ARG A 223 110.580 16.739 5.086 1.00 0.00 H +ATOM 3007 CZ ARG A 223 112.441 15.983 4.764 1.00 35.92 C +ATOM 3008 NH1 ARG A 223 113.613 15.627 5.270 1.00 35.11 N +ATOM 3009 1HH1 ARG A 223 113.793 15.731 6.289 1.00 0.00 H +ATOM 3010 2HH1 ARG A 223 114.353 15.244 4.648 1.00 0.00 H +ATOM 3011 NH2 ARG A 223 112.232 15.859 3.466 1.00 38.83 N +ATOM 3012 1HH2 ARG A 223 111.320 16.145 3.056 1.00 0.00 H +ATOM 3013 2HH2 ARG A 223 112.979 15.475 2.853 1.00 0.00 H +ATOM 3014 N ALA A 224 109.502 20.783 9.239 1.00 27.42 N +ATOM 3015 H ALA A 224 108.649 20.609 8.670 1.00 0.00 H +ATOM 3016 CA ALA A 224 109.349 21.025 10.679 1.00 27.66 C +ATOM 3017 HA ALA A 224 109.789 21.995 10.909 1.00 0.00 H +ATOM 3018 C ALA A 224 110.097 19.972 11.501 1.00 28.52 C +ATOM 3019 O ALA A 224 110.208 18.815 11.066 1.00 28.03 O +ATOM 3020 CB ALA A 224 107.874 21.062 11.056 1.00 26.97 C +ATOM 3021 HB1 ALA A 224 107.380 21.863 10.506 1.00 0.00 H +ATOM 3022 HB2 ALA A 224 107.412 20.107 10.804 1.00 0.00 H +ATOM 3023 HB3 ALA A 224 107.778 21.242 12.127 1.00 0.00 H +ATOM 3024 N PRO A 225 110.636 20.367 12.680 1.00 29.04 N +ATOM 3025 CA PRO A 225 111.453 19.435 13.467 1.00 28.82 C +ATOM 3026 HA PRO A 225 112.271 19.034 12.869 1.00 0.00 H +ATOM 3027 C PRO A 225 110.699 18.189 13.932 1.00 29.79 C +ATOM 3028 O PRO A 225 111.297 17.108 13.983 1.00 30.60 O +ATOM 3029 CB PRO A 225 111.910 20.276 14.666 1.00 28.24 C +ATOM 3030 HB1 PRO A 225 111.901 19.679 15.578 1.00 0.00 H +ATOM 3031 HB2 PRO A 225 112.913 20.668 14.499 1.00 0.00 H +ATOM 3032 CG PRO A 225 110.924 21.387 14.759 1.00 28.73 C +ATOM 3033 HG1 PRO A 225 110.051 21.078 15.334 1.00 0.00 H +ATOM 3034 HG2 PRO A 225 111.375 22.262 15.227 1.00 0.00 H +ATOM 3035 CD PRO A 225 110.542 21.685 13.335 1.00 29.29 C +ATOM 3036 HD1 PRO A 225 111.234 22.396 12.885 1.00 0.00 H +ATOM 3037 HD2 PRO A 225 109.528 22.080 13.276 1.00 0.00 H +ATOM 3038 N GLU A 226 109.413 18.327 14.258 1.00 29.78 N +ATOM 3039 H GLU A 226 108.973 19.269 14.225 1.00 0.00 H +ATOM 3040 CA GLU A 226 108.612 17.167 14.662 1.00 30.84 C +ATOM 3041 HA GLU A 226 109.086 16.757 15.554 1.00 0.00 H +ATOM 3042 C GLU A 226 108.615 16.078 13.582 1.00 32.10 C +ATOM 3043 O GLU A 226 108.580 14.891 13.906 1.00 33.04 O +ATOM 3044 CB GLU A 226 107.176 17.555 15.052 1.00 30.61 C +ATOM 3045 HB1 GLU A 226 106.643 16.640 15.311 1.00 0.00 H +ATOM 3046 HB2 GLU A 226 107.233 18.201 15.928 1.00 0.00 H +ATOM 3047 CG GLU A 226 106.352 18.290 13.979 1.00 30.79 C +ATOM 3048 HG1 GLU A 226 106.719 17.994 12.996 1.00 0.00 H +ATOM 3049 HG2 GLU A 226 105.308 17.994 14.080 1.00 0.00 H +ATOM 3050 CD GLU A 226 106.440 19.807 14.093 1.00 32.70 C +ATOM 3051 OE1 GLU A 226 107.544 20.329 14.368 1.00 31.78 O +ATOM 3052 OE2 GLU A 226 105.400 20.483 13.909 1.00 32.30 O +ATOM 3053 N LEU A 227 108.680 16.488 12.313 1.00 32.18 N +ATOM 3054 H LEU A 227 108.697 17.509 12.116 1.00 0.00 H +ATOM 3055 CA LEU A 227 108.728 15.548 11.184 1.00 32.24 C +ATOM 3056 HA LEU A 227 107.911 14.842 11.333 1.00 0.00 H +ATOM 3057 C LEU A 227 110.039 14.777 11.151 1.00 32.99 C +ATOM 3058 O LEU A 227 110.047 13.586 10.831 1.00 33.75 O +ATOM 3059 CB LEU A 227 108.522 16.266 9.844 1.00 31.75 C +ATOM 3060 HB1 LEU A 227 109.326 16.996 9.745 1.00 0.00 H +ATOM 3061 HB2 LEU A 227 108.617 15.514 9.060 1.00 0.00 H +ATOM 3062 CG LEU A 227 107.204 17.011 9.597 1.00 29.60 C +ATOM 3063 HG LEU A 227 107.070 17.734 10.401 1.00 0.00 H +ATOM 3064 CD1 LEU A 227 107.253 17.756 8.284 1.00 23.84 C +ATOM 3065 1HD1 LEU A 227 108.069 18.478 8.308 1.00 0.00 H +ATOM 3066 2HD1 LEU A 227 107.417 17.048 7.472 1.00 0.00 H +ATOM 3067 3HD1 LEU A 227 106.309 18.277 8.128 1.00 0.00 H +ATOM 3068 CD2 LEU A 227 106.027 16.055 9.621 1.00 28.38 C +ATOM 3069 1HD2 LEU A 227 106.155 15.303 8.843 1.00 0.00 H +ATOM 3070 2HD2 LEU A 227 105.977 15.567 10.594 1.00 0.00 H +ATOM 3071 3HD2 LEU A 227 105.106 16.610 9.443 1.00 0.00 H +ATOM 3072 N ILE A 228 111.134 15.464 11.479 1.00 32.85 N +ATOM 3073 H ILE A 228 111.042 16.483 11.665 1.00 0.00 H +ATOM 3074 CA ILE A 228 112.462 14.851 11.590 1.00 33.61 C +ATOM 3075 HA ILE A 228 112.645 14.319 10.656 1.00 0.00 H +ATOM 3076 C ILE A 228 112.511 13.855 12.759 1.00 34.40 C +ATOM 3077 O ILE A 228 113.188 12.830 12.685 1.00 34.73 O +ATOM 3078 CB ILE A 228 113.572 15.919 11.775 1.00 33.55 C +ATOM 3079 HB ILE A 228 113.403 16.419 12.729 1.00 0.00 H +ATOM 3080 CG1 ILE A 228 113.502 16.974 10.659 1.00 34.17 C +ATOM 3081 1HG1 ILE A 228 113.893 16.531 9.743 1.00 0.00 H +ATOM 3082 2HG1 ILE A 228 112.458 17.249 10.512 1.00 0.00 H +ATOM 3083 CG2 ILE A 228 114.965 15.265 11.824 1.00 31.60 C +ATOM 3084 1HG2 ILE A 228 115.008 14.567 12.660 1.00 0.00 H +ATOM 3085 2HG2 ILE A 228 115.146 14.729 10.892 1.00 0.00 H +ATOM 3086 3HG2 ILE A 228 115.723 16.037 11.954 1.00 0.00 H +ATOM 3087 CD1 ILE A 228 114.297 18.245 10.956 1.00 33.14 C +ATOM 3088 1HD1 ILE A 228 113.912 18.709 11.864 1.00 0.00 H +ATOM 3089 2HD1 ILE A 228 115.348 17.991 11.094 1.00 0.00 H +ATOM 3090 3HD1 ILE A 228 114.197 18.938 10.121 1.00 0.00 H +ATOM 3091 N PHE A 229 111.786 14.168 13.828 1.00 34.53 N +ATOM 3092 H PHE A 229 111.284 15.078 13.844 1.00 0.00 H +ATOM 3093 CA PHE A 229 111.670 13.281 14.978 1.00 35.35 C +ATOM 3094 HA PHE A 229 112.656 12.845 15.138 1.00 0.00 H +ATOM 3095 C PHE A 229 110.724 12.106 14.741 1.00 35.66 C +ATOM 3096 O PHE A 229 110.567 11.258 15.616 1.00 36.09 O +ATOM 3097 CB PHE A 229 111.262 14.075 16.226 1.00 35.52 C +ATOM 3098 HB1 PHE A 229 110.541 14.837 15.931 1.00 0.00 H +ATOM 3099 HB2 PHE A 229 110.796 13.391 16.935 1.00 0.00 H +ATOM 3100 CG PHE A 229 112.416 14.748 16.903 1.00 37.39 C +ATOM 3101 CD1 PHE A 229 112.809 16.032 16.530 1.00 33.96 C +ATOM 3102 HD1 PHE A 229 112.261 16.557 15.747 1.00 0.00 H +ATOM 3103 CD2 PHE A 229 113.136 14.083 17.896 1.00 38.13 C +ATOM 3104 HD2 PHE A 229 112.845 13.074 18.188 1.00 0.00 H +ATOM 3105 CE1 PHE A 229 113.889 16.650 17.143 1.00 36.28 C +ATOM 3106 HE1 PHE A 229 114.182 17.657 16.847 1.00 0.00 H +ATOM 3107 CE2 PHE A 229 114.219 14.691 18.516 1.00 34.67 C +ATOM 3108 HE2 PHE A 229 114.770 14.164 19.295 1.00 0.00 H +ATOM 3109 CZ PHE A 229 114.599 15.980 18.138 1.00 36.40 C +ATOM 3110 HZ PHE A 229 115.450 16.462 18.620 1.00 0.00 H +ATOM 3111 N GLY A 230 110.100 12.066 13.563 1.00 35.68 N +ATOM 3112 H GLY A 230 110.208 12.872 12.914 1.00 0.00 H +ATOM 3113 CA GLY A 230 109.273 10.941 13.147 1.00 35.93 C +ATOM 3114 HA1 GLY A 230 109.320 10.878 12.060 1.00 0.00 H +ATOM 3115 HA2 GLY A 230 109.700 10.037 13.581 1.00 0.00 H +ATOM 3116 C GLY A 230 107.808 10.999 13.545 1.00 36.66 C +ATOM 3117 O GLY A 230 107.131 9.963 13.569 1.00 37.38 O +ATOM 3118 N ALA A 231 107.313 12.200 13.842 1.00 36.18 N +ATOM 3119 H ALA A 231 107.936 13.031 13.783 1.00 0.00 H +ATOM 3120 CA ALA A 231 105.920 12.386 14.248 1.00 36.33 C +ATOM 3121 HA ALA A 231 105.743 11.734 15.104 1.00 0.00 H +ATOM 3122 C ALA A 231 104.949 11.975 13.147 1.00 37.04 C +ATOM 3123 O ALA A 231 105.168 12.265 11.962 1.00 37.49 O +ATOM 3124 CB ALA A 231 105.666 13.830 14.673 1.00 35.73 C +ATOM 3125 HB1 ALA A 231 106.313 14.079 15.514 1.00 0.00 H +ATOM 3126 HB2 ALA A 231 105.881 14.496 13.838 1.00 0.00 H +ATOM 3127 HB3 ALA A 231 104.623 13.942 14.970 1.00 0.00 H +ATOM 3128 N THR A 232 103.884 11.287 13.550 1.00 36.85 N +ATOM 3129 H THR A 232 103.799 11.040 14.557 1.00 0.00 H +ATOM 3130 CA THR A 232 102.828 10.865 12.631 1.00 36.87 C +ATOM 3131 HA THR A 232 103.117 11.184 11.630 1.00 0.00 H +ATOM 3132 C THR A 232 101.508 11.518 13.023 1.00 37.10 C +ATOM 3133 O THR A 232 100.523 11.426 12.293 1.00 37.01 O +ATOM 3134 CB THR A 232 102.661 9.314 12.606 1.00 37.35 C +ATOM 3135 HB THR A 232 101.821 9.076 11.953 1.00 0.00 H +ATOM 3136 OG1 THR A 232 102.395 8.830 13.930 1.00 36.85 O +ATOM 3137 HG1 THR A 232 102.290 7.846 13.906 1.00 0.00 H +ATOM 3138 CG2 THR A 232 103.914 8.627 12.046 1.00 33.07 C +ATOM 3139 1HG2 THR A 232 104.766 8.847 12.690 1.00 0.00 H +ATOM 3140 2HG2 THR A 232 103.751 7.550 12.012 1.00 0.00 H +ATOM 3141 3HG2 THR A 232 104.112 8.998 11.040 1.00 0.00 H +ATOM 3142 N ASP A 233 101.509 12.184 14.179 1.00 37.60 N +ATOM 3143 H ASP A 233 102.398 12.238 14.715 1.00 0.00 H +ATOM 3144 CA ASP A 233 100.325 12.843 14.733 1.00 38.44 C +ATOM 3145 HA ASP A 233 99.464 12.526 14.144 1.00 0.00 H +ATOM 3146 C ASP A 233 100.428 14.370 14.642 1.00 38.36 C +ATOM 3147 O ASP A 233 99.780 15.097 15.415 1.00 38.88 O +ATOM 3148 CB ASP A 233 100.143 12.433 16.200 1.00 38.88 C +ATOM 3149 HB1 ASP A 233 99.189 12.822 16.556 1.00 0.00 H +ATOM 3150 HB2 ASP A 233 100.135 11.345 16.260 1.00 0.00 H +ATOM 3151 CG ASP A 233 101.263 12.968 17.108 1.00 44.65 C +ATOM 3152 OD1 ASP A 233 102.362 13.317 16.602 1.00 40.90 O +ATOM 3153 OD2 ASP A 233 101.033 13.043 18.336 1.00 48.41 O +ATOM 3154 N TYR A 234 101.250 14.850 13.710 1.00 36.69 N +ATOM 3155 H TYR A 234 101.760 14.185 13.095 1.00 0.00 H +ATOM 3156 CA TYR A 234 101.455 16.286 13.528 1.00 35.05 C +ATOM 3157 HA TYR A 234 101.650 16.707 14.514 1.00 0.00 H +ATOM 3158 C TYR A 234 100.204 16.999 12.995 1.00 34.80 C +ATOM 3159 O TYR A 234 99.209 16.357 12.632 1.00 33.87 O +ATOM 3160 CB TYR A 234 102.677 16.556 12.640 1.00 34.35 C +ATOM 3161 HB1 TYR A 234 102.779 17.635 12.523 1.00 0.00 H +ATOM 3162 HB2 TYR A 234 103.558 16.161 13.146 1.00 0.00 H +ATOM 3163 CG TYR A 234 102.611 15.936 11.256 1.00 33.43 C +ATOM 3164 CD1 TYR A 234 101.983 16.604 10.198 1.00 29.99 C +ATOM 3165 HD1 TYR A 234 101.532 17.581 10.374 1.00 0.00 H +ATOM 3166 CD2 TYR A 234 103.182 14.684 11.003 1.00 33.78 C +ATOM 3167 HD2 TYR A 234 103.677 14.148 11.812 1.00 0.00 H +ATOM 3168 CE1 TYR A 234 101.924 16.043 8.923 1.00 32.18 C +ATOM 3169 HE1 TYR A 234 101.430 16.575 8.110 1.00 0.00 H +ATOM 3170 CE2 TYR A 234 103.128 14.110 9.732 1.00 32.74 C +ATOM 3171 HE2 TYR A 234 103.573 13.132 9.550 1.00 0.00 H +ATOM 3172 CZ TYR A 234 102.500 14.800 8.698 1.00 33.68 C +ATOM 3173 OH TYR A 234 102.446 14.249 7.444 1.00 33.84 O +ATOM 3174 HH TYR A 234 103.366 14.100 7.110 1.00 0.00 H +ATOM 3175 N THR A 235 100.273 18.330 12.969 1.00 34.49 N +ATOM 3176 H THR A 235 101.181 18.780 13.202 1.00 0.00 H +ATOM 3177 CA THR A 235 99.147 19.187 12.633 1.00 33.99 C +ATOM 3178 HA THR A 235 98.331 18.538 12.317 1.00 0.00 H +ATOM 3179 C THR A 235 99.522 20.145 11.502 1.00 34.00 C +ATOM 3180 O THR A 235 100.637 20.097 10.969 1.00 33.78 O +ATOM 3181 CB THR A 235 98.686 20.025 13.862 1.00 35.00 C +ATOM 3182 HB THR A 235 97.772 20.552 13.588 1.00 0.00 H +ATOM 3183 OG1 THR A 235 99.704 20.977 14.214 1.00 33.78 O +ATOM 3184 HG1 THR A 235 99.404 21.506 14.995 1.00 0.00 H +ATOM 3185 CG2 THR A 235 98.371 19.120 15.075 1.00 34.63 C +ATOM 3186 1HG2 THR A 235 99.274 18.588 15.374 1.00 0.00 H +ATOM 3187 2HG2 THR A 235 98.019 19.735 15.903 1.00 0.00 H +ATOM 3188 3HG2 THR A 235 97.599 18.402 14.800 1.00 0.00 H +ATOM 3189 N SER A 236 98.584 21.022 11.154 1.00 33.37 N +ATOM 3190 H SER A 236 97.651 20.959 11.609 1.00 0.00 H +ATOM 3191 CA SER A 236 98.807 22.068 10.162 1.00 33.50 C +ATOM 3192 HA SER A 236 99.142 21.569 9.253 1.00 0.00 H +ATOM 3193 C SER A 236 99.930 23.052 10.536 1.00 32.04 C +ATOM 3194 O SER A 236 100.402 23.802 9.683 1.00 30.91 O +ATOM 3195 CB SER A 236 97.500 22.820 9.904 1.00 34.45 C +ATOM 3196 HB1 SER A 236 97.716 23.735 9.352 1.00 0.00 H +ATOM 3197 HB2 SER A 236 97.038 23.073 10.858 1.00 0.00 H +ATOM 3198 OG SER A 236 96.598 22.018 9.146 1.00 39.33 O +ATOM 3199 HG SER A 236 95.760 22.522 8.991 1.00 0.00 H +ATOM 3200 N SER A 237 100.360 23.034 11.800 1.00 31.03 N +ATOM 3201 H SER A 237 99.930 22.364 12.469 1.00 0.00 H +ATOM 3202 CA SER A 237 101.419 23.928 12.273 1.00 30.71 C +ATOM 3203 HA SER A 237 101.146 24.928 11.934 1.00 0.00 H +ATOM 3204 C SER A 237 102.792 23.635 11.640 1.00 30.31 C +ATOM 3205 O SER A 237 103.700 24.449 11.743 1.00 30.52 O +ATOM 3206 CB SER A 237 101.488 23.957 13.811 1.00 31.03 C +ATOM 3207 HB1 SER A 237 100.479 24.085 14.204 1.00 0.00 H +ATOM 3208 HB2 SER A 237 102.106 24.801 14.117 1.00 0.00 H +ATOM 3209 OG SER A 237 102.040 22.768 14.354 1.00 32.36 O +ATOM 3210 HG SER A 237 101.481 21.995 14.088 1.00 0.00 H +ATOM 3211 N ILE A 238 102.934 22.486 10.971 1.00 29.40 N +ATOM 3212 H ILE A 238 102.181 21.770 11.018 1.00 0.00 H +ATOM 3213 CA ILE A 238 104.134 22.218 10.172 1.00 28.93 C +ATOM 3214 HA ILE A 238 104.970 22.377 10.853 1.00 0.00 H +ATOM 3215 C ILE A 238 104.278 23.209 8.991 1.00 28.55 C +ATOM 3216 O ILE A 238 105.394 23.501 8.575 1.00 27.73 O +ATOM 3217 CB ILE A 238 104.247 20.731 9.679 1.00 29.01 C +ATOM 3218 HB ILE A 238 105.199 20.632 9.158 1.00 0.00 H +ATOM 3219 CG1 ILE A 238 103.145 20.373 8.663 1.00 27.89 C +ATOM 3220 1HG1 ILE A 238 102.252 20.078 9.214 1.00 0.00 H +ATOM 3221 2HG1 ILE A 238 102.926 21.259 8.067 1.00 0.00 H +ATOM 3222 CG2 ILE A 238 104.250 19.765 10.862 1.00 28.06 C +ATOM 3223 1HG2 ILE A 238 105.099 19.987 11.508 1.00 0.00 H +ATOM 3224 2HG2 ILE A 238 103.324 19.879 11.425 1.00 0.00 H +ATOM 3225 3HG2 ILE A 238 104.329 18.742 10.494 1.00 0.00 H +ATOM 3226 CD1 ILE A 238 103.527 19.226 7.706 1.00 28.70 C +ATOM 3227 1HD1 ILE A 238 104.412 19.509 7.137 1.00 0.00 H +ATOM 3228 2HD1 ILE A 238 103.738 18.327 8.285 1.00 0.00 H +ATOM 3229 3HD1 ILE A 238 102.700 19.034 7.023 1.00 0.00 H +ATOM 3230 N ASP A 239 103.148 23.707 8.476 1.00 28.45 N +ATOM 3231 H ASP A 239 102.243 23.349 8.842 1.00 0.00 H +ATOM 3232 CA ASP A 239 103.112 24.734 7.419 1.00 28.57 C +ATOM 3233 HA ASP A 239 103.784 24.393 6.631 1.00 0.00 H +ATOM 3234 C ASP A 239 103.594 26.090 7.934 1.00 28.45 C +ATOM 3235 O ASP A 239 104.240 26.839 7.205 1.00 28.07 O +ATOM 3236 CB ASP A 239 101.693 24.896 6.851 1.00 28.57 C +ATOM 3237 HB1 ASP A 239 100.992 24.959 7.683 1.00 0.00 H +ATOM 3238 HB2 ASP A 239 101.654 25.820 6.274 1.00 0.00 H +ATOM 3239 CG ASP A 239 101.269 23.735 5.942 1.00 31.18 C +ATOM 3240 OD1 ASP A 239 102.133 22.964 5.458 1.00 33.39 O +ATOM 3241 OD2 ASP A 239 100.050 23.606 5.701 1.00 31.90 O +ATOM 3242 N VAL A 240 103.263 26.394 9.189 1.00 28.96 N +ATOM 3243 H VAL A 240 102.654 25.736 9.717 1.00 0.00 H +ATOM 3244 CA VAL A 240 103.719 27.611 9.854 1.00 28.64 C +ATOM 3245 HA VAL A 240 103.474 28.452 9.205 1.00 0.00 H +ATOM 3246 C VAL A 240 105.232 27.571 10.062 1.00 28.60 C +ATOM 3247 O VAL A 240 105.921 28.579 9.853 1.00 29.28 O +ATOM 3248 CB VAL A 240 102.993 27.837 11.198 1.00 28.75 C +ATOM 3249 HB VAL A 240 103.146 26.955 11.820 1.00 0.00 H +ATOM 3250 CG1 VAL A 240 103.567 29.047 11.923 1.00 30.06 C +ATOM 3251 1HG1 VAL A 240 104.627 28.883 12.118 1.00 0.00 H +ATOM 3252 2HG1 VAL A 240 103.443 29.934 11.301 1.00 0.00 H +ATOM 3253 3HG1 VAL A 240 103.040 29.187 12.867 1.00 0.00 H +ATOM 3254 CG2 VAL A 240 101.501 28.025 10.970 1.00 29.37 C +ATOM 3255 1HG2 VAL A 240 101.339 28.891 10.328 1.00 0.00 H +ATOM 3256 2HG2 VAL A 240 101.093 27.135 10.491 1.00 0.00 H +ATOM 3257 3HG2 VAL A 240 101.005 28.183 11.928 1.00 0.00 H +ATOM 3258 N TRP A 241 105.756 26.409 10.452 1.00 27.99 N +ATOM 3259 H TRP A 241 105.132 25.612 10.690 1.00 0.00 H +ATOM 3260 CA TRP A 241 107.207 26.255 10.545 1.00 26.96 C +ATOM 3261 HA TRP A 241 107.556 26.976 11.284 1.00 0.00 H +ATOM 3262 C TRP A 241 107.850 26.538 9.194 1.00 27.27 C +ATOM 3263 O TRP A 241 108.836 27.271 9.121 1.00 28.70 O +ATOM 3264 CB TRP A 241 107.621 24.868 11.030 1.00 25.87 C +ATOM 3265 HB1 TRP A 241 107.294 24.740 12.062 1.00 0.00 H +ATOM 3266 HB2 TRP A 241 107.143 24.115 10.403 1.00 0.00 H +ATOM 3267 CG TRP A 241 109.108 24.687 10.963 1.00 25.94 C +ATOM 3268 CD1 TRP A 241 109.846 24.359 9.859 1.00 23.16 C +ATOM 3269 HD1 TRP A 241 109.435 24.168 8.868 1.00 0.00 H +ATOM 3270 CD2 TRP A 241 110.050 24.858 12.041 1.00 24.78 C +ATOM 3271 NE1 TRP A 241 111.185 24.305 10.183 1.00 27.27 N +ATOM 3272 HE1 TRP A 241 111.956 24.073 9.525 1.00 0.00 H +ATOM 3273 CE2 TRP A 241 111.338 24.606 11.514 1.00 24.65 C +ATOM 3274 CE3 TRP A 241 109.925 25.181 13.402 1.00 23.82 C +ATOM 3275 HE3 TRP A 241 108.945 25.374 13.839 1.00 0.00 H +ATOM 3276 CZ2 TRP A 241 112.498 24.676 12.296 1.00 24.82 C +ATOM 3277 HZ2 TRP A 241 113.482 24.482 11.869 1.00 0.00 H +ATOM 3278 CZ3 TRP A 241 111.075 25.250 14.182 1.00 23.60 C +ATOM 3279 HZ3 TRP A 241 110.992 25.502 15.239 1.00 0.00 H +ATOM 3280 CH2 TRP A 241 112.347 24.999 13.624 1.00 26.79 C +ATOM 3281 HH2 TRP A 241 113.230 25.063 14.260 1.00 0.00 H +ATOM 3282 N SER A 242 107.295 25.948 8.135 1.00 26.50 N +ATOM 3283 H SER A 242 106.453 25.354 8.273 1.00 0.00 H +ATOM 3284 CA SER A 242 107.834 26.110 6.785 1.00 27.00 C +ATOM 3285 HA SER A 242 108.891 25.844 6.815 1.00 0.00 H +ATOM 3286 C SER A 242 107.720 27.559 6.315 1.00 26.81 C +ATOM 3287 O SER A 242 108.609 28.058 5.629 1.00 26.72 O +ATOM 3288 CB SER A 242 107.120 25.181 5.805 1.00 26.94 C +ATOM 3289 HB1 SER A 242 107.548 25.312 4.811 1.00 0.00 H +ATOM 3290 HB2 SER A 242 106.060 25.435 5.779 1.00 0.00 H +ATOM 3291 OG SER A 242 107.264 23.838 6.197 1.00 27.68 O +ATOM 3292 HG SER A 242 108.225 23.603 6.218 1.00 0.00 H +ATOM 3293 N ALA A 243 106.617 28.212 6.683 1.00 26.93 N +ATOM 3294 H ALA A 243 105.864 27.684 7.169 1.00 0.00 H +ATOM 3295 CA ALA A 243 106.422 29.644 6.431 1.00 28.20 C +ATOM 3296 HA ALA A 243 106.530 29.807 5.359 1.00 0.00 H +ATOM 3297 C ALA A 243 107.479 30.486 7.144 1.00 28.49 C +ATOM 3298 O ALA A 243 107.973 31.457 6.588 1.00 29.41 O +ATOM 3299 CB ALA A 243 105.025 30.080 6.854 1.00 28.10 C +ATOM 3300 HB1 ALA A 243 104.283 29.518 6.287 1.00 0.00 H +ATOM 3301 HB2 ALA A 243 104.893 29.888 7.919 1.00 0.00 H +ATOM 3302 HB3 ALA A 243 104.903 31.145 6.658 1.00 0.00 H +ATOM 3303 N GLY A 244 107.818 30.103 8.373 1.00 29.20 N +ATOM 3304 H GLY A 244 107.303 29.312 8.810 1.00 0.00 H +ATOM 3305 CA GLY A 244 108.886 30.750 9.132 1.00 29.37 C +ATOM 3306 HA1 GLY A 244 108.643 31.806 9.247 1.00 0.00 H +ATOM 3307 HA2 GLY A 244 108.948 30.284 10.115 1.00 0.00 H +ATOM 3308 C GLY A 244 110.235 30.633 8.452 1.00 29.74 C +ATOM 3309 O GLY A 244 111.038 31.575 8.480 1.00 30.10 O +ATOM 3310 N CYS A 245 110.478 29.475 7.836 1.00 29.67 N +ATOM 3311 H CYS A 245 109.766 28.719 7.893 1.00 0.00 H +ATOM 3312 CA CYS A 245 111.710 29.229 7.082 1.00 29.66 C +ATOM 3313 HA CYS A 245 112.537 29.490 7.742 1.00 0.00 H +ATOM 3314 C CYS A 245 111.803 30.102 5.835 1.00 29.46 C +ATOM 3315 O CYS A 245 112.899 30.567 5.482 1.00 29.67 O +ATOM 3316 CB CYS A 245 111.825 27.761 6.687 1.00 29.27 C +ATOM 3317 HB1 CYS A 245 112.678 27.652 6.018 1.00 0.00 H +ATOM 3318 HB2 CYS A 245 110.914 27.474 6.162 1.00 0.00 H +ATOM 3319 SG CYS A 245 112.050 26.649 8.075 1.00 30.18 S +ATOM 3320 HG CYS A 245 110.972 26.759 8.930 1.00 0.00 H +ATOM 3321 N VAL A 246 110.658 30.310 5.178 1.00 28.34 N +ATOM 3322 H VAL A 246 109.794 29.841 5.517 1.00 0.00 H +ATOM 3323 CA VAL A 246 110.574 31.172 4.001 1.00 28.25 C +ATOM 3324 HA VAL A 246 111.320 30.837 3.280 1.00 0.00 H +ATOM 3325 C VAL A 246 110.870 32.616 4.421 1.00 29.00 C +ATOM 3326 O VAL A 246 111.733 33.252 3.835 1.00 29.29 O +ATOM 3327 CB VAL A 246 109.200 31.062 3.262 1.00 27.76 C +ATOM 3328 HB VAL A 246 108.419 31.291 3.987 1.00 0.00 H +ATOM 3329 CG1 VAL A 246 109.119 32.066 2.112 1.00 24.15 C +ATOM 3330 1HG1 VAL A 246 109.227 33.077 2.506 1.00 0.00 H +ATOM 3331 2HG1 VAL A 246 109.919 31.865 1.399 1.00 0.00 H +ATOM 3332 3HG1 VAL A 246 108.154 31.969 1.614 1.00 0.00 H +ATOM 3333 CG2 VAL A 246 108.972 29.652 2.732 1.00 22.98 C +ATOM 3334 1HG2 VAL A 246 109.766 29.396 2.031 1.00 0.00 H +ATOM 3335 2HG2 VAL A 246 108.978 28.947 3.564 1.00 0.00 H +ATOM 3336 3HG2 VAL A 246 108.009 29.608 2.224 1.00 0.00 H +ATOM 3337 N LEU A 247 110.172 33.102 5.449 1.00 29.76 N +ATOM 3338 H LEU A 247 109.406 32.523 5.849 1.00 0.00 H +ATOM 3339 CA LEU A 247 110.439 34.416 6.038 1.00 31.39 C +ATOM 3340 HA LEU A 247 110.097 35.162 5.321 1.00 0.00 H +ATOM 3341 C LEU A 247 111.934 34.623 6.294 1.00 32.41 C +ATOM 3342 O LEU A 247 112.529 35.575 5.784 1.00 33.44 O +ATOM 3343 CB LEU A 247 109.678 34.585 7.362 1.00 31.41 C +ATOM 3344 HB1 LEU A 247 108.745 34.032 7.250 1.00 0.00 H +ATOM 3345 HB2 LEU A 247 110.291 34.109 8.128 1.00 0.00 H +ATOM 3346 CG LEU A 247 109.292 35.973 7.919 1.00 32.64 C +ATOM 3347 HG LEU A 247 108.282 36.151 7.549 1.00 0.00 H +ATOM 3348 CD1 LEU A 247 109.321 35.955 9.435 1.00 27.36 C +ATOM 3349 1HD1 LEU A 247 108.612 35.213 9.802 1.00 0.00 H +ATOM 3350 2HD1 LEU A 247 110.325 35.700 9.775 1.00 0.00 H +ATOM 3351 3HD1 LEU A 247 109.047 36.940 9.814 1.00 0.00 H +ATOM 3352 CD2 LEU A 247 110.127 37.154 7.393 1.00 31.15 C +ATOM 3353 1HD2 LEU A 247 111.175 36.999 7.650 1.00 0.00 H +ATOM 3354 2HD2 LEU A 247 110.023 37.217 6.310 1.00 0.00 H +ATOM 3355 3HD2 LEU A 247 109.773 38.079 7.848 1.00 0.00 H +ATOM 3356 N ALA A 248 112.529 33.727 7.080 1.00 32.34 N +ATOM 3357 H ALA A 248 111.963 32.944 7.465 1.00 0.00 H +ATOM 3358 CA ALA A 248 113.949 33.804 7.422 1.00 32.49 C +ATOM 3359 HA ALA A 248 114.102 34.738 7.962 1.00 0.00 H +ATOM 3360 C ALA A 248 114.832 33.850 6.185 1.00 32.87 C +ATOM 3361 O ALA A 248 115.791 34.618 6.138 1.00 32.66 O +ATOM 3362 CB ALA A 248 114.347 32.649 8.326 1.00 31.71 C +ATOM 3363 HB1 ALA A 248 113.760 32.689 9.244 1.00 0.00 H +ATOM 3364 HB2 ALA A 248 114.158 31.706 7.813 1.00 0.00 H +ATOM 3365 HB3 ALA A 248 115.407 32.727 8.567 1.00 0.00 H +ATOM 3366 N GLU A 249 114.489 33.037 5.186 1.00 33.89 N +ATOM 3367 H GLU A 249 113.675 32.403 5.317 1.00 0.00 H +ATOM 3368 CA GLU A 249 115.210 32.999 3.911 1.00 34.43 C +ATOM 3369 HA GLU A 249 116.262 32.803 4.117 1.00 0.00 H +ATOM 3370 C GLU A 249 115.124 34.344 3.188 1.00 33.97 C +ATOM 3371 O GLU A 249 116.121 34.821 2.652 1.00 34.37 O +ATOM 3372 CB GLU A 249 114.666 31.870 3.031 1.00 34.48 C +ATOM 3373 HB1 GLU A 249 114.728 30.942 3.600 1.00 0.00 H +ATOM 3374 HB2 GLU A 249 113.621 32.090 2.811 1.00 0.00 H +ATOM 3375 CG GLU A 249 115.389 31.657 1.706 1.00 34.51 C +ATOM 3376 HG1 GLU A 249 115.101 32.454 1.020 1.00 0.00 H +ATOM 3377 HG2 GLU A 249 116.463 31.704 1.884 1.00 0.00 H +ATOM 3378 CD GLU A 249 115.059 30.312 1.059 1.00 35.77 C +ATOM 3379 OE1 GLU A 249 114.342 29.494 1.682 1.00 39.19 O +ATOM 3380 OE2 GLU A 249 115.522 30.066 -0.076 1.00 39.80 O +ATOM 3381 N LEU A 250 113.943 34.957 3.184 1.00 33.77 N +ATOM 3382 H LEU A 250 113.122 34.487 3.617 1.00 0.00 H +ATOM 3383 CA LEU A 250 113.778 36.280 2.581 1.00 34.58 C +ATOM 3384 HA LEU A 250 114.123 36.210 1.549 1.00 0.00 H +ATOM 3385 C LEU A 250 114.643 37.333 3.281 1.00 35.30 C +ATOM 3386 O LEU A 250 115.142 38.259 2.646 1.00 35.37 O +ATOM 3387 CB LEU A 250 112.301 36.702 2.551 1.00 34.38 C +ATOM 3388 HB1 LEU A 250 111.919 36.611 3.568 1.00 0.00 H +ATOM 3389 HB2 LEU A 250 112.271 37.748 2.245 1.00 0.00 H +ATOM 3390 CG LEU A 250 111.334 35.929 1.630 1.00 35.49 C +ATOM 3391 HG LEU A 250 111.195 34.947 2.082 1.00 0.00 H +ATOM 3392 CD1 LEU A 250 109.997 36.648 1.545 1.00 31.59 C +ATOM 3393 1HD1 LEU A 250 109.560 36.719 2.541 1.00 0.00 H +ATOM 3394 2HD1 LEU A 250 110.149 37.649 1.142 1.00 0.00 H +ATOM 3395 3HD1 LEU A 250 109.327 36.090 0.892 1.00 0.00 H +ATOM 3396 CD2 LEU A 250 111.900 35.686 0.221 1.00 31.30 C +ATOM 3397 1HD2 LEU A 250 112.112 36.644 -0.254 1.00 0.00 H +ATOM 3398 2HD2 LEU A 250 112.819 35.105 0.295 1.00 0.00 H +ATOM 3399 3HD2 LEU A 250 111.169 35.138 -0.373 1.00 0.00 H +ATOM 3400 N LEU A 251 114.840 37.166 4.585 1.00 36.18 N +ATOM 3401 H LEU A 251 114.392 36.359 5.064 1.00 0.00 H +ATOM 3402 CA LEU A 251 115.668 38.083 5.364 1.00 37.00 C +ATOM 3403 HA LEU A 251 115.468 39.085 4.983 1.00 0.00 H +ATOM 3404 C LEU A 251 117.163 37.821 5.185 1.00 37.58 C +ATOM 3405 O LEU A 251 117.955 38.756 5.169 1.00 38.32 O +ATOM 3406 CB LEU A 251 115.294 38.025 6.847 1.00 36.45 C +ATOM 3407 HB1 LEU A 251 115.467 37.005 7.190 1.00 0.00 H +ATOM 3408 HB2 LEU A 251 115.960 38.704 7.380 1.00 0.00 H +ATOM 3409 CG LEU A 251 113.858 38.400 7.220 1.00 36.54 C +ATOM 3410 HG LEU A 251 113.177 37.793 6.624 1.00 0.00 H +ATOM 3411 CD1 LEU A 251 113.610 38.105 8.691 1.00 31.76 C +ATOM 3412 1HD1 LEU A 251 113.764 37.042 8.878 1.00 0.00 H +ATOM 3413 2HD1 LEU A 251 114.303 38.687 9.299 1.00 0.00 H +ATOM 3414 3HD1 LEU A 251 112.585 38.375 8.947 1.00 0.00 H +ATOM 3415 CD2 LEU A 251 113.560 39.868 6.890 1.00 34.92 C +ATOM 3416 1HD2 LEU A 251 114.242 40.510 7.447 1.00 0.00 H +ATOM 3417 2HD2 LEU A 251 113.695 40.033 5.821 1.00 0.00 H +ATOM 3418 3HD2 LEU A 251 112.532 40.100 7.168 1.00 0.00 H +ATOM 3419 N LEU A 252 117.540 36.554 5.040 1.00 37.91 N +ATOM 3420 H LEU A 252 116.812 35.813 4.995 1.00 0.00 H +ATOM 3421 CA LEU A 252 118.952 36.170 4.942 1.00 37.70 C +ATOM 3422 HA LEU A 252 119.492 36.919 5.521 1.00 0.00 H +ATOM 3423 C LEU A 252 119.523 36.221 3.533 1.00 37.67 C +ATOM 3424 O LEU A 252 120.729 36.376 3.361 1.00 38.09 O +ATOM 3425 CB LEU A 252 119.170 34.769 5.529 1.00 37.93 C +ATOM 3426 HB1 LEU A 252 118.433 34.107 5.075 1.00 0.00 H +ATOM 3427 HB2 LEU A 252 120.171 34.447 5.242 1.00 0.00 H +ATOM 3428 CG LEU A 252 119.056 34.609 7.047 1.00 40.05 C +ATOM 3429 HG LEU A 252 118.184 35.176 7.373 1.00 0.00 H +ATOM 3430 CD1 LEU A 252 118.855 33.141 7.414 1.00 40.14 C +ATOM 3431 1HD1 LEU A 252 117.941 32.773 6.948 1.00 0.00 H +ATOM 3432 2HD1 LEU A 252 119.705 32.559 7.058 1.00 0.00 H +ATOM 3433 3HD1 LEU A 252 118.776 33.046 8.497 1.00 0.00 H +ATOM 3434 CD2 LEU A 252 120.269 35.189 7.776 1.00 38.28 C +ATOM 3435 1HD2 LEU A 252 121.171 34.674 7.445 1.00 0.00 H +ATOM 3436 2HD2 LEU A 252 120.353 36.252 7.550 1.00 0.00 H +ATOM 3437 3HD2 LEU A 252 120.145 35.053 8.850 1.00 0.00 H +ATOM 3438 N GLY A 253 118.665 36.082 2.526 1.00 38.09 N +ATOM 3439 H GLY A 253 117.645 36.077 2.727 1.00 0.00 H +ATOM 3440 CA GLY A 253 119.119 35.936 1.141 1.00 37.63 C +ATOM 3441 HA1 GLY A 253 118.310 36.226 0.471 1.00 0.00 H +ATOM 3442 HA2 GLY A 253 119.976 36.590 0.978 1.00 0.00 H +ATOM 3443 C GLY A 253 119.527 34.499 0.834 1.00 38.84 C +ATOM 3444 O GLY A 253 120.061 34.212 -0.244 1.00 38.81 O +ATOM 3445 N GLN A 254 119.275 33.600 1.791 1.00 38.99 N +ATOM 3446 H GLN A 254 118.833 33.932 2.672 1.00 0.00 H +ATOM 3447 CA GLN A 254 119.586 32.174 1.669 1.00 39.62 C +ATOM 3448 HA GLN A 254 119.269 31.835 0.683 1.00 0.00 H +ATOM 3449 C GLN A 254 118.823 31.369 2.728 1.00 38.40 C +ATOM 3450 O GLN A 254 118.474 31.916 3.771 1.00 38.56 O +ATOM 3451 CB GLN A 254 121.098 31.937 1.795 1.00 39.81 C +ATOM 3452 HB1 GLN A 254 121.285 30.870 1.672 1.00 0.00 H +ATOM 3453 HB2 GLN A 254 121.594 32.486 0.995 1.00 0.00 H +ATOM 3454 CG GLN A 254 121.711 32.375 3.119 1.00 41.10 C +ATOM 3455 HG1 GLN A 254 121.631 33.459 3.199 1.00 0.00 H +ATOM 3456 HG2 GLN A 254 121.154 31.910 3.933 1.00 0.00 H +ATOM 3457 CD GLN A 254 123.172 31.984 3.243 1.00 42.23 C +ATOM 3458 OE1 GLN A 254 123.926 32.026 2.269 1.00 51.39 O +ATOM 3459 NE2 GLN A 254 123.582 31.605 4.449 1.00 48.47 N +ATOM 3460 1HE2 GLN A 254 124.574 31.329 4.598 1.00 0.00 H +ATOM 3461 2HE2 GLN A 254 122.911 31.584 5.244 1.00 0.00 H +ATOM 3462 N PRO A 255 118.564 30.068 2.472 1.00 38.04 N +ATOM 3463 CA PRO A 255 117.844 29.237 3.450 1.00 36.81 C +ATOM 3464 HA PRO A 255 116.814 29.571 3.578 1.00 0.00 H +ATOM 3465 C PRO A 255 118.452 29.297 4.846 1.00 35.50 C +ATOM 3466 O PRO A 255 119.678 29.272 4.992 1.00 35.41 O +ATOM 3467 CB PRO A 255 117.988 27.823 2.877 1.00 36.79 C +ATOM 3468 HB1 PRO A 255 118.884 27.338 3.263 1.00 0.00 H +ATOM 3469 HB2 PRO A 255 117.115 27.216 3.119 1.00 0.00 H +ATOM 3470 CG PRO A 255 118.093 28.036 1.414 1.00 38.80 C +ATOM 3471 HG1 PRO A 255 118.591 27.192 0.938 1.00 0.00 H +ATOM 3472 HG2 PRO A 255 117.105 28.169 0.973 1.00 0.00 H +ATOM 3473 CD PRO A 255 118.915 29.292 1.265 1.00 38.49 C +ATOM 3474 HD1 PRO A 255 118.643 29.833 0.359 1.00 0.00 H +ATOM 3475 HD2 PRO A 255 119.980 29.062 1.243 1.00 0.00 H +ATOM 3476 N ILE A 256 117.599 29.382 5.862 1.00 34.01 N +ATOM 3477 H ILE A 256 116.577 29.406 5.670 1.00 0.00 H +ATOM 3478 CA ILE A 256 118.072 29.442 7.244 1.00 33.03 C +ATOM 3479 HA ILE A 256 118.894 30.158 7.268 1.00 0.00 H +ATOM 3480 C ILE A 256 118.649 28.100 7.713 1.00 32.82 C +ATOM 3481 O ILE A 256 119.645 28.069 8.434 1.00 32.51 O +ATOM 3482 CB ILE A 256 116.976 29.990 8.214 1.00 32.78 C +ATOM 3483 HB ILE A 256 116.730 31.011 7.921 1.00 0.00 H +ATOM 3484 CG1 ILE A 256 117.509 30.062 9.657 1.00 30.61 C +ATOM 3485 1HG1 ILE A 256 117.406 29.075 10.108 1.00 0.00 H +ATOM 3486 2HG1 ILE A 256 118.564 30.333 9.617 1.00 0.00 H +ATOM 3487 CG2 ILE A 256 115.671 29.185 8.092 1.00 30.57 C +ATOM 3488 1HG2 ILE A 256 115.297 29.254 7.070 1.00 0.00 H +ATOM 3489 2HG2 ILE A 256 115.865 28.141 8.340 1.00 0.00 H +ATOM 3490 3HG2 ILE A 256 114.929 29.591 8.780 1.00 0.00 H +ATOM 3491 CD1 ILE A 256 116.796 31.064 10.544 1.00 30.16 C +ATOM 3492 1HD1 ILE A 256 116.899 32.062 10.118 1.00 0.00 H +ATOM 3493 2HD1 ILE A 256 115.740 30.803 10.609 1.00 0.00 H +ATOM 3494 3HD1 ILE A 256 117.238 31.045 11.540 1.00 0.00 H +ATOM 3495 N PHE A 257 118.037 26.999 7.267 1.00 33.16 N +ATOM 3496 H PHE A 257 117.232 27.104 6.618 1.00 0.00 H +ATOM 3497 CA PHE A 257 118.455 25.650 7.656 1.00 32.78 C +ATOM 3498 HA PHE A 257 119.361 25.762 8.251 1.00 0.00 H +ATOM 3499 C PHE A 257 118.779 24.775 6.437 1.00 33.67 C +ATOM 3500 O PHE A 257 117.956 23.947 6.032 1.00 34.04 O +ATOM 3501 CB PHE A 257 117.367 24.963 8.492 1.00 31.44 C +ATOM 3502 HB1 PHE A 257 116.494 24.812 7.857 1.00 0.00 H +ATOM 3503 HB2 PHE A 257 117.749 23.996 8.818 1.00 0.00 H +ATOM 3504 CG PHE A 257 116.936 25.729 9.705 1.00 30.15 C +ATOM 3505 CD1 PHE A 257 117.870 26.182 10.637 1.00 29.65 C +ATOM 3506 HD1 PHE A 257 118.930 25.988 10.475 1.00 0.00 H +ATOM 3507 CD2 PHE A 257 115.586 25.976 9.934 1.00 27.48 C +ATOM 3508 HD2 PHE A 257 114.845 25.619 9.219 1.00 0.00 H +ATOM 3509 CE1 PHE A 257 117.464 26.878 11.769 1.00 29.71 C +ATOM 3510 HE1 PHE A 257 118.203 27.229 12.489 1.00 0.00 H +ATOM 3511 CE2 PHE A 257 115.173 26.670 11.059 1.00 29.05 C +ATOM 3512 HE2 PHE A 257 114.112 26.860 11.224 1.00 0.00 H +ATOM 3513 CZ PHE A 257 116.114 27.126 11.981 1.00 29.82 C +ATOM 3514 HZ PHE A 257 115.791 27.675 12.865 1.00 0.00 H +ATOM 3515 N PRO A 258 119.980 24.941 5.855 1.00 34.43 N +ATOM 3516 CA PRO A 258 120.342 24.180 4.660 1.00 35.29 C +ATOM 3517 HA PRO A 258 119.466 23.953 4.052 1.00 0.00 H +ATOM 3518 C PRO A 258 120.939 22.790 4.951 1.00 36.45 C +ATOM 3519 O PRO A 258 122.124 22.562 4.714 1.00 36.91 O +ATOM 3520 CB PRO A 258 121.376 25.089 3.983 1.00 35.32 C +ATOM 3521 HB1 PRO A 258 122.100 24.499 3.420 1.00 0.00 H +ATOM 3522 HB2 PRO A 258 120.888 25.798 3.314 1.00 0.00 H +ATOM 3523 CG PRO A 258 122.044 25.805 5.125 1.00 33.71 C +ATOM 3524 HG1 PRO A 258 122.937 25.261 5.433 1.00 0.00 H +ATOM 3525 HG2 PRO A 258 122.322 26.814 4.820 1.00 0.00 H +ATOM 3526 CD PRO A 258 121.058 25.865 6.266 1.00 34.57 C +ATOM 3527 HD1 PRO A 258 120.674 26.877 6.394 1.00 0.00 H +ATOM 3528 HD2 PRO A 258 121.520 25.533 7.196 1.00 0.00 H +ATOM 3529 N GLY A 259 120.122 21.865 5.442 1.00 37.23 N +ATOM 3530 H GLY A 259 119.123 22.102 5.609 1.00 0.00 H +ATOM 3531 CA GLY A 259 120.603 20.522 5.751 1.00 39.24 C +ATOM 3532 HA1 GLY A 259 121.475 20.608 6.399 1.00 0.00 H +ATOM 3533 HA2 GLY A 259 119.813 19.984 6.276 1.00 0.00 H +ATOM 3534 C GLY A 259 120.994 19.724 4.520 1.00 40.86 C +ATOM 3535 O GLY A 259 120.278 19.732 3.511 1.00 41.22 O +ATOM 3536 N ASP A 260 122.134 19.037 4.607 1.00 41.95 N +ATOM 3537 H ASP A 260 122.701 19.121 5.474 1.00 0.00 H +ATOM 3538 CA ASP A 260 122.622 18.166 3.529 1.00 43.41 C +ATOM 3539 HA ASP A 260 122.370 18.662 2.592 1.00 0.00 H +ATOM 3540 C ASP A 260 121.959 16.794 3.563 1.00 42.78 C +ATOM 3541 O ASP A 260 122.168 15.979 2.662 1.00 43.20 O +ATOM 3542 CB ASP A 260 124.135 17.967 3.636 1.00 44.78 C +ATOM 3543 HB1 ASP A 260 124.351 17.429 4.559 1.00 0.00 H +ATOM 3544 HB2 ASP A 260 124.469 17.374 2.785 1.00 0.00 H +ATOM 3545 CG ASP A 260 124.898 19.270 3.646 1.00 50.40 C +ATOM 3546 OD1 ASP A 260 124.569 20.164 2.828 1.00 52.88 O +ATOM 3547 OD2 ASP A 260 125.833 19.390 4.471 1.00 52.83 O +ATOM 3548 N SER A 261 121.191 16.543 4.623 1.00 41.70 N +ATOM 3549 H SER A 261 121.086 17.288 5.341 1.00 0.00 H +ATOM 3550 CA SER A 261 120.489 15.280 4.832 1.00 40.91 C +ATOM 3551 HA SER A 261 119.973 15.001 3.914 1.00 0.00 H +ATOM 3552 C SER A 261 119.476 15.456 5.955 1.00 40.92 C +ATOM 3553 O SER A 261 119.390 16.536 6.544 1.00 41.50 O +ATOM 3554 CB SER A 261 121.474 14.159 5.172 1.00 40.66 C +ATOM 3555 HB1 SER A 261 122.149 14.016 4.328 1.00 0.00 H +ATOM 3556 HB2 SER A 261 120.915 13.240 5.348 1.00 0.00 H +ATOM 3557 OG SER A 261 122.243 14.458 6.330 1.00 37.83 O +ATOM 3558 HG SER A 261 122.865 13.710 6.514 1.00 0.00 H +ATOM 3559 N GLY A 262 118.711 14.401 6.239 1.00 40.22 N +ATOM 3560 H GLY A 262 118.835 13.533 5.680 1.00 0.00 H +ATOM 3561 CA GLY A 262 117.703 14.411 7.304 1.00 39.39 C +ATOM 3562 HA1 GLY A 262 116.938 15.143 7.045 1.00 0.00 H +ATOM 3563 HA2 GLY A 262 117.252 13.420 7.358 1.00 0.00 H +ATOM 3564 C GLY A 262 118.253 14.760 8.675 1.00 38.56 C +ATOM 3565 O GLY A 262 117.715 15.623 9.364 1.00 38.49 O +ATOM 3566 N VAL A 263 119.330 14.083 9.064 1.00 38.48 N +ATOM 3567 H VAL A 263 119.712 13.349 8.434 1.00 0.00 H +ATOM 3568 CA VAL A 263 119.999 14.329 10.343 1.00 38.09 C +ATOM 3569 HA VAL A 263 119.233 14.286 11.117 1.00 0.00 H +ATOM 3570 C VAL A 263 120.645 15.721 10.377 1.00 37.70 C +ATOM 3571 O VAL A 263 120.520 16.439 11.370 1.00 37.60 O +ATOM 3572 CB VAL A 263 121.065 13.232 10.652 1.00 38.30 C +ATOM 3573 HB VAL A 263 121.832 13.287 9.880 1.00 0.00 H +ATOM 3574 CG1 VAL A 263 121.726 13.474 12.010 1.00 37.48 C +ATOM 3575 1HG1 VAL A 263 122.217 14.447 12.005 1.00 0.00 H +ATOM 3576 2HG1 VAL A 263 120.966 13.453 12.791 1.00 0.00 H +ATOM 3577 3HG1 VAL A 263 122.464 12.694 12.198 1.00 0.00 H +ATOM 3578 CG2 VAL A 263 120.433 11.855 10.626 1.00 38.93 C +ATOM 3579 1HG2 VAL A 263 119.644 11.804 11.377 1.00 0.00 H +ATOM 3580 2HG2 VAL A 263 120.009 11.670 9.639 1.00 0.00 H +ATOM 3581 3HG2 VAL A 263 121.192 11.104 10.844 1.00 0.00 H +ATOM 3582 N ASP A 264 121.334 16.088 9.294 1.00 37.48 N +ATOM 3583 H ASP A 264 121.412 15.419 8.502 1.00 0.00 H +ATOM 3584 CA ASP A 264 121.985 17.396 9.176 1.00 37.75 C +ATOM 3585 HA ASP A 264 122.642 17.499 10.039 1.00 0.00 H +ATOM 3586 C ASP A 264 120.979 18.553 9.230 1.00 36.87 C +ATOM 3587 O ASP A 264 121.300 19.640 9.721 1.00 36.22 O +ATOM 3588 CB ASP A 264 122.841 17.478 7.903 1.00 38.48 C +ATOM 3589 HB1 ASP A 264 123.487 16.601 7.860 1.00 0.00 H +ATOM 3590 HB2 ASP A 264 122.179 17.483 7.037 1.00 0.00 H +ATOM 3591 CG ASP A 264 123.715 18.734 7.859 1.00 44.29 C +ATOM 3592 OD1 ASP A 264 124.408 19.021 8.861 1.00 47.36 O +ATOM 3593 OD2 ASP A 264 123.707 19.442 6.824 1.00 47.23 O +ATOM 3594 N GLN A 265 119.764 18.308 8.735 1.00 36.33 N +ATOM 3595 H GLN A 265 119.597 17.418 8.224 1.00 0.00 H +ATOM 3596 CA GLN A 265 118.659 19.256 8.891 1.00 36.00 C +ATOM 3597 HA GLN A 265 118.946 20.166 8.364 1.00 0.00 H +ATOM 3598 C GLN A 265 118.427 19.626 10.361 1.00 35.50 C +ATOM 3599 O GLN A 265 118.258 20.806 10.678 1.00 35.80 O +ATOM 3600 CB GLN A 265 117.367 18.724 8.252 1.00 35.78 C +ATOM 3601 HB1 GLN A 265 117.610 18.335 7.263 1.00 0.00 H +ATOM 3602 HB2 GLN A 265 116.985 17.916 8.876 1.00 0.00 H +ATOM 3603 CG GLN A 265 116.256 19.777 8.095 1.00 34.87 C +ATOM 3604 HG1 GLN A 265 115.402 19.307 7.608 1.00 0.00 H +ATOM 3605 HG2 GLN A 265 115.963 20.120 9.087 1.00 0.00 H +ATOM 3606 CD GLN A 265 116.676 20.993 7.267 1.00 36.87 C +ATOM 3607 OE1 GLN A 265 117.520 20.899 6.372 1.00 38.10 O +ATOM 3608 NE2 GLN A 265 116.074 22.139 7.561 1.00 32.71 N +ATOM 3609 1HE2 GLN A 265 116.309 23.001 7.029 1.00 0.00 H +ATOM 3610 2HE2 GLN A 265 115.368 22.175 8.324 1.00 0.00 H +ATOM 3611 N LEU A 266 118.429 18.626 11.247 1.00 34.78 N +ATOM 3612 H LEU A 266 118.510 17.646 10.910 1.00 0.00 H +ATOM 3613 CA LEU A 266 118.319 18.885 12.684 1.00 34.25 C +ATOM 3614 HA LEU A 266 117.465 19.549 12.817 1.00 0.00 H +ATOM 3615 C LEU A 266 119.559 19.592 13.218 1.00 34.01 C +ATOM 3616 O LEU A 266 119.443 20.504 14.035 1.00 33.54 O +ATOM 3617 CB LEU A 266 118.031 17.607 13.486 1.00 34.07 C +ATOM 3618 HB1 LEU A 266 117.163 17.122 13.039 1.00 0.00 H +ATOM 3619 HB2 LEU A 266 118.898 16.953 13.394 1.00 0.00 H +ATOM 3620 CG LEU A 266 117.743 17.798 14.988 1.00 33.29 C +ATOM 3621 HG LEU A 266 118.594 18.340 15.401 1.00 0.00 H +ATOM 3622 CD1 LEU A 266 116.486 18.644 15.233 1.00 32.63 C +ATOM 3623 1HD1 LEU A 266 116.619 19.629 14.785 1.00 0.00 H +ATOM 3624 2HD1 LEU A 266 115.625 18.152 14.782 1.00 0.00 H +ATOM 3625 3HD1 LEU A 266 116.325 18.751 16.306 1.00 0.00 H +ATOM 3626 CD2 LEU A 266 117.626 16.471 15.699 1.00 34.51 C +ATOM 3627 1HD2 LEU A 266 116.811 15.896 15.260 1.00 0.00 H +ATOM 3628 2HD2 LEU A 266 118.560 15.920 15.592 1.00 0.00 H +ATOM 3629 3HD2 LEU A 266 117.423 16.643 16.756 1.00 0.00 H +ATOM 3630 N VAL A 267 120.738 19.186 12.747 1.00 34.80 N +ATOM 3631 H VAL A 267 120.776 18.363 12.112 1.00 0.00 H +ATOM 3632 CA VAL A 267 121.986 19.876 13.105 1.00 35.14 C +ATOM 3633 HA VAL A 267 122.159 19.711 14.168 1.00 0.00 H +ATOM 3634 C VAL A 267 121.845 21.375 12.842 1.00 35.31 C +ATOM 3635 O VAL A 267 122.175 22.191 13.700 1.00 36.25 O +ATOM 3636 CB VAL A 267 123.229 19.294 12.360 1.00 35.39 C +ATOM 3637 HB VAL A 267 123.029 19.353 11.290 1.00 0.00 H +ATOM 3638 CG1 VAL A 267 124.489 20.110 12.650 1.00 32.56 C +ATOM 3639 1HG1 VAL A 267 124.339 21.138 12.320 1.00 0.00 H +ATOM 3640 2HG1 VAL A 267 124.691 20.097 13.721 1.00 0.00 H +ATOM 3641 3HG1 VAL A 267 125.333 19.675 12.115 1.00 0.00 H +ATOM 3642 CG2 VAL A 267 123.449 17.829 12.745 1.00 36.26 C +ATOM 3643 1HG2 VAL A 267 123.615 17.758 13.820 1.00 0.00 H +ATOM 3644 2HG2 VAL A 267 122.568 17.247 12.473 1.00 0.00 H +ATOM 3645 3HG2 VAL A 267 124.320 17.442 12.215 1.00 0.00 H +ATOM 3646 N GLU A 268 121.332 21.719 11.662 1.00 35.20 N +ATOM 3647 H GLU A 268 121.083 20.965 10.990 1.00 0.00 H +ATOM 3648 CA GLU A 268 121.103 23.109 11.269 1.00 34.92 C +ATOM 3649 HA GLU A 268 122.064 23.617 11.345 1.00 0.00 H +ATOM 3650 C GLU A 268 120.137 23.841 12.203 1.00 34.35 C +ATOM 3651 O GLU A 268 120.383 24.986 12.588 1.00 34.32 O +ATOM 3652 CB GLU A 268 120.599 23.181 9.826 1.00 34.77 C +ATOM 3653 HB1 GLU A 268 119.824 22.426 9.694 1.00 0.00 H +ATOM 3654 HB2 GLU A 268 120.173 24.170 9.659 1.00 0.00 H +ATOM 3655 CG GLU A 268 121.683 22.943 8.784 1.00 38.45 C +ATOM 3656 HG1 GLU A 268 122.131 21.966 8.963 1.00 0.00 H +ATOM 3657 HG2 GLU A 268 121.225 22.955 7.795 1.00 0.00 H +ATOM 3658 CD GLU A 268 122.780 23.998 8.827 1.00 39.30 C +ATOM 3659 OE1 GLU A 268 122.482 25.168 9.151 1.00 40.85 O +ATOM 3660 OE2 GLU A 268 123.941 23.655 8.545 1.00 38.53 O +ATOM 3661 N ILE A 269 119.051 23.164 12.567 1.00 33.35 N +ATOM 3662 H ILE A 269 118.911 22.205 12.190 1.00 0.00 H +ATOM 3663 CA ILE A 269 118.047 23.715 13.475 1.00 32.42 C +ATOM 3664 HA ILE A 269 117.731 24.682 13.084 1.00 0.00 H +ATOM 3665 C ILE A 269 118.638 23.962 14.868 1.00 33.00 C +ATOM 3666 O ILE A 269 118.399 25.012 15.473 1.00 32.43 O +ATOM 3667 CB ILE A 269 116.786 22.806 13.532 1.00 31.37 C +ATOM 3668 HB ILE A 269 117.106 21.783 13.732 1.00 0.00 H +ATOM 3669 CG1 ILE A 269 116.058 22.845 12.180 1.00 32.03 C +ATOM 3670 1HG1 ILE A 269 115.634 23.841 12.054 1.00 0.00 H +ATOM 3671 2HG1 ILE A 269 116.793 22.662 11.396 1.00 0.00 H +ATOM 3672 CG2 ILE A 269 115.849 23.215 14.677 1.00 32.23 C +ATOM 3673 1HG2 ILE A 269 116.379 23.131 15.626 1.00 0.00 H +ATOM 3674 2HG2 ILE A 269 115.526 24.246 14.530 1.00 0.00 H +ATOM 3675 3HG2 ILE A 269 114.979 22.558 14.686 1.00 0.00 H +ATOM 3676 CD1 ILE A 269 114.933 21.829 12.019 1.00 31.66 C +ATOM 3677 1HD1 ILE A 269 115.336 20.822 12.126 1.00 0.00 H +ATOM 3678 2HD1 ILE A 269 114.177 22.002 12.785 1.00 0.00 H +ATOM 3679 3HD1 ILE A 269 114.484 21.939 11.032 1.00 0.00 H +ATOM 3680 N ILE A 270 119.422 22.998 15.355 1.00 33.81 N +ATOM 3681 H ILE A 270 119.597 22.155 14.771 1.00 0.00 H +ATOM 3682 CA ILE A 270 120.045 23.078 16.676 1.00 34.06 C +ATOM 3683 HA ILE A 270 119.249 23.269 17.395 1.00 0.00 H +ATOM 3684 C ILE A 270 121.026 24.247 16.765 1.00 34.87 C +ATOM 3685 O ILE A 270 121.145 24.875 17.812 1.00 35.95 O +ATOM 3686 CB ILE A 270 120.715 21.728 17.086 1.00 33.87 C +ATOM 3687 HB ILE A 270 121.333 21.389 16.255 1.00 0.00 H +ATOM 3688 CG1 ILE A 270 119.636 20.673 17.379 1.00 33.51 C +ATOM 3689 1HG1 ILE A 270 119.083 20.992 18.262 1.00 0.00 H +ATOM 3690 2HG1 ILE A 270 118.961 20.634 16.524 1.00 0.00 H +ATOM 3691 CG2 ILE A 270 121.621 21.909 18.307 1.00 31.26 C +ATOM 3692 1HG2 ILE A 270 122.404 22.630 18.073 1.00 0.00 H +ATOM 3693 2HG2 ILE A 270 121.029 22.273 19.146 1.00 0.00 H +ATOM 3694 3HG2 ILE A 270 122.073 20.952 18.568 1.00 0.00 H +ATOM 3695 CD1 ILE A 270 120.157 19.265 17.633 1.00 33.87 C +ATOM 3696 1HD1 ILE A 270 120.702 18.917 16.756 1.00 0.00 H +ATOM 3697 2HD1 ILE A 270 120.823 19.276 18.495 1.00 0.00 H +ATOM 3698 3HD1 ILE A 270 119.317 18.598 17.829 1.00 0.00 H +ATOM 3699 N LYS A 271 121.704 24.557 15.664 1.00 35.81 N +ATOM 3700 H LYS A 271 121.592 23.968 14.814 1.00 0.00 H +ATOM 3701 CA LYS A 271 122.610 25.716 15.622 1.00 36.96 C +ATOM 3702 HA LYS A 271 123.368 25.532 16.383 1.00 0.00 H +ATOM 3703 C LYS A 271 121.923 27.030 15.995 1.00 36.15 C +ATOM 3704 O LYS A 271 122.558 27.920 16.555 1.00 37.24 O +ATOM 3705 CB LYS A 271 123.299 25.834 14.259 1.00 37.35 C +ATOM 3706 HB1 LYS A 271 122.652 25.392 13.501 1.00 0.00 H +ATOM 3707 HB2 LYS A 271 123.450 26.890 14.035 1.00 0.00 H +ATOM 3708 CG LYS A 271 124.639 25.134 14.220 1.00 43.46 C +ATOM 3709 HG1 LYS A 271 125.426 25.884 14.302 1.00 0.00 H +ATOM 3710 HG2 LYS A 271 124.699 24.451 15.068 1.00 0.00 H +ATOM 3711 CD LYS A 271 124.858 24.340 12.941 1.00 47.69 C +ATOM 3712 HD1 LYS A 271 125.489 23.480 13.166 1.00 0.00 H +ATOM 3713 HD2 LYS A 271 123.892 23.994 12.574 1.00 0.00 H +ATOM 3714 CE LYS A 271 125.524 25.163 11.858 1.00 51.21 C +ATOM 3715 HE1 LYS A 271 126.284 25.803 12.307 1.00 0.00 H +ATOM 3716 HE2 LYS A 271 124.775 25.782 11.364 1.00 0.00 H +ATOM 3717 NZ LYS A 271 126.168 24.263 10.847 1.00 54.94 N +ATOM 3718 HZ1 LYS A 271 126.884 23.673 11.316 1.00 0.00 H +ATOM 3719 HZ2 LYS A 271 125.444 23.654 10.416 1.00 0.00 H +ATOM 3720 HZ3 LYS A 271 126.621 24.840 10.110 1.00 0.00 H +ATOM 3721 N VAL A 272 120.631 27.135 15.702 1.00 34.98 N +ATOM 3722 H VAL A 272 120.155 26.343 15.225 1.00 0.00 H +ATOM 3723 CA VAL A 272 119.858 28.334 16.031 1.00 34.55 C +ATOM 3724 HA VAL A 272 120.579 29.127 16.231 1.00 0.00 H +ATOM 3725 C VAL A 272 119.026 28.155 17.309 1.00 34.91 C +ATOM 3726 O VAL A 272 119.127 28.966 18.233 1.00 35.48 O +ATOM 3727 CB VAL A 272 118.972 28.797 14.830 1.00 34.12 C +ATOM 3728 HB VAL A 272 118.308 27.971 14.575 1.00 0.00 H +ATOM 3729 CG1 VAL A 272 118.123 30.003 15.204 1.00 32.76 C +ATOM 3730 1HG1 VAL A 272 117.471 29.742 16.037 1.00 0.00 H +ATOM 3731 2HG1 VAL A 272 118.774 30.828 15.495 1.00 0.00 H +ATOM 3732 3HG1 VAL A 272 117.519 30.300 14.347 1.00 0.00 H +ATOM 3733 CG2 VAL A 272 119.842 29.135 13.615 1.00 33.92 C +ATOM 3734 1HG2 VAL A 272 120.531 29.938 13.876 1.00 0.00 H +ATOM 3735 2HG2 VAL A 272 120.407 28.252 13.317 1.00 0.00 H +ATOM 3736 3HG2 VAL A 272 119.204 29.455 12.791 1.00 0.00 H +ATOM 3737 N LEU A 273 118.220 27.096 17.371 1.00 34.52 N +ATOM 3738 H LEU A 273 118.251 26.385 16.613 1.00 0.00 H +ATOM 3739 CA LEU A 273 117.289 26.915 18.490 1.00 34.97 C +ATOM 3740 HA LEU A 273 117.004 27.920 18.801 1.00 0.00 H +ATOM 3741 C LEU A 273 117.924 26.223 19.696 1.00 35.49 C +ATOM 3742 O LEU A 273 117.340 26.198 20.781 1.00 35.66 O +ATOM 3743 CB LEU A 273 116.036 26.132 18.050 1.00 35.22 C +ATOM 3744 HB1 LEU A 273 116.386 25.139 17.767 1.00 0.00 H +ATOM 3745 HB2 LEU A 273 115.403 26.055 18.934 1.00 0.00 H +ATOM 3746 CG LEU A 273 115.115 26.600 16.908 1.00 37.19 C +ATOM 3747 HG LEU A 273 115.581 26.296 15.971 1.00 0.00 H +ATOM 3748 CD1 LEU A 273 113.744 25.949 17.053 1.00 37.27 C +ATOM 3749 1HD1 LEU A 273 113.851 24.865 17.010 1.00 0.00 H +ATOM 3750 2HD1 LEU A 273 113.307 26.234 18.010 1.00 0.00 H +ATOM 3751 3HD1 LEU A 273 113.097 26.284 16.242 1.00 0.00 H +ATOM 3752 CD2 LEU A 273 114.960 28.096 16.871 1.00 40.03 C +ATOM 3753 1HD2 LEU A 273 114.530 28.439 17.812 1.00 0.00 H +ATOM 3754 2HD2 LEU A 273 115.937 28.558 16.727 1.00 0.00 H +ATOM 3755 3HD2 LEU A 273 114.301 28.371 16.048 1.00 0.00 H +ATOM 3756 N GLY A 274 119.118 25.662 19.507 1.00 34.86 N +ATOM 3757 H GLY A 274 119.642 25.860 18.631 1.00 0.00 H +ATOM 3758 CA GLY A 274 119.701 24.778 20.503 1.00 34.56 C +ATOM 3759 HA1 GLY A 274 120.740 24.570 20.245 1.00 0.00 H +ATOM 3760 HA2 GLY A 274 119.659 25.253 21.483 1.00 0.00 H +ATOM 3761 C GLY A 274 118.912 23.480 20.530 1.00 34.51 C +ATOM 3762 O GLY A 274 118.097 23.216 19.639 1.00 34.34 O +ATOM 3763 N THR A 275 119.153 22.676 21.558 1.00 33.44 N +ATOM 3764 H THR A 275 119.860 22.961 22.265 1.00 0.00 H +ATOM 3765 CA THR A 275 118.462 21.415 21.726 1.00 33.86 C +ATOM 3766 HA THR A 275 118.372 20.959 20.740 1.00 0.00 H +ATOM 3767 C THR A 275 117.066 21.639 22.304 1.00 35.23 C +ATOM 3768 O THR A 275 116.844 22.610 23.041 1.00 34.80 O +ATOM 3769 CB THR A 275 119.259 20.448 22.637 1.00 33.29 C +ATOM 3770 HB THR A 275 118.688 19.526 22.748 1.00 0.00 H +ATOM 3771 OG1 THR A 275 119.457 21.045 23.926 1.00 32.30 O +ATOM 3772 HG1 THR A 275 118.578 21.234 24.339 1.00 0.00 H +ATOM 3773 CG2 THR A 275 120.603 20.115 22.015 1.00 28.39 C +ATOM 3774 1HG2 THR A 275 121.187 21.029 21.905 1.00 0.00 H +ATOM 3775 2HG2 THR A 275 121.137 19.416 22.659 1.00 0.00 H +ATOM 3776 3HG2 THR A 275 120.447 19.662 21.036 1.00 0.00 H +ATOM 3777 N PRO A 276 116.112 20.749 21.963 1.00 36.18 N +ATOM 3778 CA PRO A 276 114.790 20.824 22.585 1.00 37.14 C +ATOM 3779 HA PRO A 276 114.409 21.844 22.626 1.00 0.00 H +ATOM 3780 C PRO A 276 114.819 20.331 24.031 1.00 38.46 C +ATOM 3781 O PRO A 276 115.622 19.466 24.374 1.00 39.48 O +ATOM 3782 CB PRO A 276 113.944 19.880 21.727 1.00 36.63 C +ATOM 3783 HB1 PRO A 276 113.186 19.384 22.333 1.00 0.00 H +ATOM 3784 HB2 PRO A 276 113.460 20.426 20.917 1.00 0.00 H +ATOM 3785 CG PRO A 276 114.911 18.894 21.188 1.00 35.26 C +ATOM 3786 HG1 PRO A 276 115.056 18.079 21.897 1.00 0.00 H +ATOM 3787 HG2 PRO A 276 114.553 18.491 20.241 1.00 0.00 H +ATOM 3788 CD PRO A 276 116.201 19.648 20.984 1.00 35.83 C +ATOM 3789 HD1 PRO A 276 116.271 20.034 19.967 1.00 0.00 H +ATOM 3790 HD2 PRO A 276 117.062 19.012 21.189 1.00 0.00 H +ATOM 3791 N THR A 277 113.954 20.887 24.869 1.00 39.29 N +ATOM 3792 H THR A 277 113.396 21.705 24.553 1.00 0.00 H +ATOM 3793 CA THR A 277 113.768 20.380 26.218 1.00 40.51 C +ATOM 3794 HA THR A 277 114.739 20.285 26.704 1.00 0.00 H +ATOM 3795 C THR A 277 113.038 19.047 26.099 1.00 42.18 C +ATOM 3796 O THR A 277 112.452 18.753 25.052 1.00 42.24 O +ATOM 3797 CB THR A 277 112.893 21.327 27.060 1.00 40.41 C +ATOM 3798 HB THR A 277 112.851 20.941 28.078 1.00 0.00 H +ATOM 3799 OG1 THR A 277 111.577 21.379 26.496 1.00 39.57 O +ATOM 3800 HG1 THR A 277 111.182 20.471 26.498 1.00 0.00 H +ATOM 3801 CG2 THR A 277 113.485 22.735 27.117 1.00 38.59 C +ATOM 3802 1HG2 THR A 277 113.539 23.146 26.109 1.00 0.00 H +ATOM 3803 2HG2 THR A 277 112.851 23.370 27.736 1.00 0.00 H +ATOM 3804 3HG2 THR A 277 114.486 22.690 27.547 1.00 0.00 H +ATOM 3805 N ARG A 278 113.067 18.256 27.169 0.50 42.97 N +ATOM 3806 H ARG A 278 113.644 18.537 27.987 1.00 0.00 H +ATOM 3807 CA ARG A 278 112.314 17.006 27.230 0.50 43.61 C +ATOM 3808 HA ARG A 278 112.702 16.358 26.444 1.00 0.00 H +ATOM 3809 C ARG A 278 110.821 17.229 26.962 0.50 43.43 C +ATOM 3810 O ARG A 278 110.160 16.384 26.355 0.50 43.60 O +ATOM 3811 CB ARG A 278 112.512 16.314 28.583 0.50 43.94 C +ATOM 3812 HB1 ARG A 278 112.294 17.037 29.369 1.00 0.00 H +ATOM 3813 HB2 ARG A 278 111.806 15.486 28.647 1.00 0.00 H +ATOM 3814 CG ARG A 278 113.917 15.760 28.823 0.50 47.52 C +ATOM 3815 HG1 ARG A 278 113.831 14.749 29.221 1.00 0.00 H +ATOM 3816 HG2 ARG A 278 114.448 15.730 27.872 1.00 0.00 H +ATOM 3817 CD ARG A 278 114.724 16.609 29.809 0.50 49.56 C +ATOM 3818 HD1 ARG A 278 115.245 15.940 30.494 1.00 0.00 H +ATOM 3819 HD2 ARG A 278 114.032 17.236 30.371 1.00 0.00 H +ATOM 3820 NE ARG A 278 115.714 17.475 29.166 0.50 51.01 N +ATOM 3821 HE ARG A 278 116.516 17.016 28.688 1.00 0.00 H +ATOM 3822 CZ ARG A 278 115.666 18.806 29.146 0.50 50.07 C +ATOM 3823 NH1 ARG A 278 114.669 19.461 29.732 0.50 48.82 N +ATOM 3824 1HH1 ARG A 278 113.913 18.934 30.214 1.00 0.00 H +ATOM 3825 2HH1 ARG A 278 114.645 20.500 29.708 1.00 0.00 H +ATOM 3826 NH2 ARG A 278 116.627 19.489 28.537 0.50 49.96 N +ATOM 3827 1HH2 ARG A 278 117.413 18.985 28.078 1.00 0.00 H +ATOM 3828 2HH2 ARG A 278 116.595 20.528 28.518 1.00 0.00 H +ATOM 3829 N GLU A 279 110.306 18.373 27.409 1.00 43.18 N +ATOM 3830 H GLU A 279 110.921 19.027 27.934 1.00 0.00 H +ATOM 3831 CA GLU A 279 108.906 18.746 27.190 1.00 43.24 C +ATOM 3832 HA GLU A 279 108.301 17.874 27.439 1.00 0.00 H +ATOM 3833 C GLU A 279 108.593 19.074 25.715 1.00 42.09 C +ATOM 3834 O GLU A 279 107.541 18.682 25.196 1.00 42.58 O +ATOM 3835 CB GLU A 279 108.512 19.906 28.114 1.00 43.71 C +ATOM 3836 HB1 GLU A 279 108.671 19.586 29.144 1.00 0.00 H +ATOM 3837 HB2 GLU A 279 109.165 20.750 27.892 1.00 0.00 H +ATOM 3838 CG GLU A 279 107.059 20.384 27.985 1.00 50.70 C +ATOM 3839 HG1 GLU A 279 106.942 21.289 28.582 1.00 0.00 H +ATOM 3840 HG2 GLU A 279 106.866 20.614 26.937 1.00 0.00 H +ATOM 3841 CD GLU A 279 106.019 19.361 28.453 1.00 57.93 C +ATOM 3842 OE1 GLU A 279 106.342 18.158 28.608 1.00 61.16 O +ATOM 3843 OE2 GLU A 279 104.853 19.770 28.658 1.00 60.85 O +ATOM 3844 N GLN A 280 109.504 19.787 25.054 1.00 39.64 N +ATOM 3845 H GLN A 280 110.329 20.151 25.572 1.00 0.00 H +ATOM 3846 CA GLN A 280 109.384 20.075 23.625 1.00 38.11 C +ATOM 3847 HA GLN A 280 108.402 20.520 23.464 1.00 0.00 H +ATOM 3848 C GLN A 280 109.453 18.797 22.777 1.00 37.26 C +ATOM 3849 O GLN A 280 108.748 18.672 21.777 1.00 36.18 O +ATOM 3850 CB GLN A 280 110.456 21.084 23.179 1.00 38.48 C +ATOM 3851 HB1 GLN A 280 111.424 20.733 23.536 1.00 0.00 H +ATOM 3852 HB2 GLN A 280 110.462 21.117 22.090 1.00 0.00 H +ATOM 3853 CG GLN A 280 110.240 22.506 23.700 1.00 35.67 C +ATOM 3854 HG1 GLN A 280 109.367 22.928 23.202 1.00 0.00 H +ATOM 3855 HG2 GLN A 280 110.056 22.457 24.773 1.00 0.00 H +ATOM 3856 CD GLN A 280 111.431 23.428 23.455 1.00 37.65 C +ATOM 3857 OE1 GLN A 280 112.585 23.005 23.506 1.00 36.06 O +ATOM 3858 NE2 GLN A 280 111.151 24.700 23.210 1.00 36.16 N +ATOM 3859 1HE2 GLN A 280 111.921 25.381 23.052 1.00 0.00 H +ATOM 3860 2HE2 GLN A 280 110.161 25.017 23.175 1.00 0.00 H +ATOM 3861 N ILE A 281 110.296 17.848 23.184 1.00 37.29 N +ATOM 3862 H ILE A 281 110.906 18.032 24.006 1.00 0.00 H +ATOM 3863 CA ILE A 281 110.386 16.553 22.505 1.00 37.55 C +ATOM 3864 HA ILE A 281 110.619 16.752 21.459 1.00 0.00 H +ATOM 3865 C ILE A 281 109.050 15.808 22.592 1.00 38.88 C +ATOM 3866 O ILE A 281 108.564 15.268 21.586 1.00 38.48 O +ATOM 3867 CB ILE A 281 111.523 15.676 23.080 1.00 38.04 C +ATOM 3868 HB ILE A 281 111.364 15.579 24.154 1.00 0.00 H +ATOM 3869 CG1 ILE A 281 112.883 16.344 22.855 1.00 35.89 C +ATOM 3870 1HG1 ILE A 281 113.116 16.298 21.791 1.00 0.00 H +ATOM 3871 2HG1 ILE A 281 112.809 17.386 23.165 1.00 0.00 H +ATOM 3872 CG2 ILE A 281 111.495 14.253 22.477 1.00 35.55 C +ATOM 3873 1HG2 ILE A 281 110.541 13.780 22.709 1.00 0.00 H +ATOM 3874 2HG2 ILE A 281 111.618 14.315 21.396 1.00 0.00 H +ATOM 3875 3HG2 ILE A 281 112.307 13.663 22.903 1.00 0.00 H +ATOM 3876 CD1 ILE A 281 114.025 15.696 23.624 1.00 36.59 C +ATOM 3877 1HD1 ILE A 281 113.815 15.744 24.693 1.00 0.00 H +ATOM 3878 2HD1 ILE A 281 114.123 14.654 23.318 1.00 0.00 H +ATOM 3879 3HD1 ILE A 281 114.953 16.227 23.411 1.00 0.00 H +ATOM 3880 N ARG A 282 108.457 15.799 23.787 1.00 39.52 N +ATOM 3881 H ARG A 282 108.926 16.271 24.587 1.00 0.00 H +ATOM 3882 CA ARG A 282 107.163 15.143 24.006 1.00 40.60 C +ATOM 3883 HA ARG A 282 107.254 14.101 23.698 1.00 0.00 H +ATOM 3884 C ARG A 282 106.073 15.797 23.153 1.00 39.03 C +ATOM 3885 O ARG A 282 105.241 15.107 22.556 1.00 38.40 O +ATOM 3886 CB ARG A 282 106.783 15.164 25.492 1.00 40.36 C +ATOM 3887 HB1 ARG A 282 107.617 14.757 26.064 1.00 0.00 H +ATOM 3888 HB2 ARG A 282 106.613 16.199 25.787 1.00 0.00 H +ATOM 3889 CG ARG A 282 105.524 14.353 25.832 1.00 44.50 C +ATOM 3890 HG1 ARG A 282 104.734 14.618 25.129 1.00 0.00 H +ATOM 3891 HG2 ARG A 282 105.753 13.292 25.736 1.00 0.00 H +ATOM 3892 CD ARG A 282 105.029 14.627 27.260 1.00 43.00 C +ATOM 3893 HD1 ARG A 282 105.796 14.306 27.965 1.00 0.00 H +ATOM 3894 HD2 ARG A 282 104.118 14.054 27.431 1.00 0.00 H +ATOM 3895 NE ARG A 282 104.743 16.046 27.488 1.00 52.82 N +ATOM 3896 HE ARG A 282 105.472 16.613 27.967 1.00 0.00 H +ATOM 3897 CZ ARG A 282 103.617 16.664 27.127 1.00 55.48 C +ATOM 3898 NH1 ARG A 282 102.645 15.998 26.513 1.00 57.28 N +ATOM 3899 1HH1 ARG A 282 102.757 14.984 26.309 1.00 0.00 H +ATOM 3900 2HH1 ARG A 282 101.772 16.490 26.236 1.00 0.00 H +ATOM 3901 NH2 ARG A 282 103.459 17.957 27.382 1.00 56.32 N +ATOM 3902 1HH2 ARG A 282 104.213 18.488 27.863 1.00 0.00 H +ATOM 3903 2HH2 ARG A 282 102.581 18.439 27.101 1.00 0.00 H +ATOM 3904 N GLU A 283 106.105 17.127 23.096 1.00 38.38 N +ATOM 3905 H GLU A 283 106.812 17.631 23.669 1.00 0.00 H +ATOM 3906 CA GLU A 283 105.194 17.910 22.267 1.00 38.30 C +ATOM 3907 HA GLU A 283 104.179 17.594 22.510 1.00 0.00 H +ATOM 3908 C GLU A 283 105.355 17.637 20.761 1.00 36.81 C +ATOM 3909 O GLU A 283 104.372 17.619 20.024 1.00 36.36 O +ATOM 3910 CB GLU A 283 105.348 19.397 22.591 1.00 39.16 C +ATOM 3911 HB1 GLU A 283 106.404 19.613 22.752 1.00 0.00 H +ATOM 3912 HB2 GLU A 283 104.985 19.980 21.745 1.00 0.00 H +ATOM 3913 CG GLU A 283 104.567 19.804 23.839 1.00 44.53 C +ATOM 3914 HG1 GLU A 283 103.549 20.056 23.541 1.00 0.00 H +ATOM 3915 HG2 GLU A 283 104.545 18.955 24.522 1.00 0.00 H +ATOM 3916 CD GLU A 283 105.159 20.995 24.574 1.00 47.65 C +ATOM 3917 OE1 GLU A 283 106.238 21.485 24.187 1.00 50.94 O +ATOM 3918 OE2 GLU A 283 104.536 21.441 25.560 1.00 53.56 O +ATOM 3919 N MET A 284 106.589 17.399 20.322 1.00 35.78 N +ATOM 3920 H MET A 284 107.377 17.417 21.001 1.00 0.00 H +ATOM 3921 CA MET A 284 106.874 17.112 18.912 1.00 34.76 C +ATOM 3922 HA MET A 284 106.254 17.789 18.325 1.00 0.00 H +ATOM 3923 C MET A 284 106.491 15.688 18.514 1.00 36.04 C +ATOM 3924 O MET A 284 105.816 15.480 17.510 1.00 35.29 O +ATOM 3925 CB MET A 284 108.348 17.376 18.589 1.00 34.05 C +ATOM 3926 HB1 MET A 284 108.958 16.889 19.350 1.00 0.00 H +ATOM 3927 HB2 MET A 284 108.568 16.939 17.615 1.00 0.00 H +ATOM 3928 CG MET A 284 108.725 18.856 18.547 1.00 32.91 C +ATOM 3929 HG1 MET A 284 108.716 19.249 19.564 1.00 0.00 H +ATOM 3930 HG2 MET A 284 107.988 19.389 17.946 1.00 0.00 H +ATOM 3931 SD MET A 284 110.360 19.128 17.834 1.00 33.00 S +ATOM 3932 CE MET A 284 111.420 18.705 19.216 1.00 30.60 C +ATOM 3933 HE1 MET A 284 111.199 19.363 20.056 1.00 0.00 H +ATOM 3934 HE2 MET A 284 111.241 17.670 19.506 1.00 0.00 H +ATOM 3935 HE3 MET A 284 112.463 18.826 18.923 1.00 0.00 H +ATOM 3936 N ASN A 285 106.940 14.715 19.303 1.00 37.76 N +ATOM 3937 H ASN A 285 107.528 14.971 20.122 1.00 0.00 H +ATOM 3938 CA ASN A 285 106.644 13.306 19.071 1.00 38.93 C +ATOM 3939 HA ASN A 285 105.655 13.228 18.620 1.00 0.00 H +ATOM 3940 C ASN A 285 106.639 12.549 20.400 1.00 40.19 C +ATOM 3941 O ASN A 285 107.703 12.236 20.941 1.00 40.03 O +ATOM 3942 CB ASN A 285 107.654 12.684 18.088 1.00 39.01 C +ATOM 3943 HB1 ASN A 285 107.699 13.307 17.195 1.00 0.00 H +ATOM 3944 HB2 ASN A 285 108.634 12.662 18.564 1.00 0.00 H +ATOM 3945 CG ASN A 285 107.281 11.258 17.671 1.00 37.58 C +ATOM 3946 OD1 ASN A 285 106.179 10.782 17.944 1.00 37.11 O +ATOM 3947 ND2 ASN A 285 108.203 10.579 17.000 1.00 35.06 N +ATOM 3948 1HD2 ASN A 285 108.007 9.608 16.684 1.00 0.00 H +ATOM 3949 2HD2 ASN A 285 109.122 11.018 16.790 1.00 0.00 H +ATOM 3950 N PRO A 286 105.433 12.245 20.927 1.00 41.65 N +ATOM 3951 CA PRO A 286 105.289 11.611 22.249 1.00 42.10 C +ATOM 3952 HA PRO A 286 105.826 12.163 23.021 1.00 0.00 H +ATOM 3953 C PRO A 286 105.859 10.193 22.261 1.00 42.56 C +ATOM 3954 O PRO A 286 106.190 9.663 23.324 1.00 42.57 O +ATOM 3955 CB PRO A 286 103.767 11.556 22.471 1.00 41.98 C +ATOM 3956 HB1 PRO A 286 103.419 10.524 22.436 1.00 0.00 H +ATOM 3957 HB2 PRO A 286 103.512 11.991 23.437 1.00 0.00 H +ATOM 3958 CG PRO A 286 103.149 12.342 21.377 1.00 43.23 C +ATOM 3959 HG1 PRO A 286 102.250 11.838 21.024 1.00 0.00 H +ATOM 3960 HG2 PRO A 286 102.888 13.336 21.740 1.00 0.00 H +ATOM 3961 CD PRO A 286 104.135 12.455 20.262 1.00 41.63 C +ATOM 3962 HD1 PRO A 286 104.089 13.441 19.799 1.00 0.00 H +ATOM 3963 HD2 PRO A 286 103.957 11.691 19.505 1.00 0.00 H +ATOM 3964 N ASN A 287 105.971 9.598 21.075 1.00 42.64 N +ATOM 3965 H ASN A 287 105.673 10.120 20.226 1.00 0.00 H +ATOM 3966 CA ASN A 287 106.492 8.250 20.917 1.00 42.73 C +ATOM 3967 HA ASN A 287 106.219 7.708 21.823 1.00 0.00 H +ATOM 3968 C ASN A 287 108.008 8.190 20.820 1.00 42.88 C +ATOM 3969 O ASN A 287 108.581 7.105 20.686 1.00 43.66 O +ATOM 3970 CB ASN A 287 105.864 7.584 19.691 1.00 42.99 C +ATOM 3971 HB1 ASN A 287 106.055 8.209 18.818 1.00 0.00 H +ATOM 3972 HB2 ASN A 287 106.329 6.609 19.547 1.00 0.00 H +ATOM 3973 CG ASN A 287 104.364 7.392 19.834 1.00 43.82 C +ATOM 3974 OD1 ASN A 287 103.640 7.411 18.847 1.00 48.43 O +ATOM 3975 ND2 ASN A 287 103.892 7.208 21.062 1.00 45.25 N +ATOM 3976 1HD2 ASN A 287 102.872 7.073 21.212 1.00 0.00 H +ATOM 3977 2HD2 ASN A 287 104.543 7.199 21.873 1.00 0.00 H +ATOM 3978 N TYR A 288 108.656 9.350 20.862 1.00 42.63 N +ATOM 3979 H TYR A 288 108.114 10.237 20.893 1.00 0.00 H +ATOM 3980 CA TYR A 288 110.113 9.401 20.865 1.00 42.88 C +ATOM 3981 HA TYR A 288 110.469 8.410 20.583 1.00 0.00 H +ATOM 3982 C TYR A 288 110.651 9.724 22.258 1.00 44.08 C +ATOM 3983 O TYR A 288 110.147 10.618 22.934 1.00 44.27 O +ATOM 3984 CB TYR A 288 110.654 10.400 19.825 1.00 41.86 C +ATOM 3985 HB1 TYR A 288 110.286 10.114 18.840 1.00 0.00 H +ATOM 3986 HB2 TYR A 288 110.288 11.396 20.073 1.00 0.00 H +ATOM 3987 CG TYR A 288 112.171 10.434 19.787 1.00 38.13 C +ATOM 3988 CD1 TYR A 288 112.890 9.521 19.017 1.00 35.73 C +ATOM 3989 HD1 TYR A 288 112.355 8.782 18.421 1.00 0.00 H +ATOM 3990 CD2 TYR A 288 112.886 11.353 20.559 1.00 35.94 C +ATOM 3991 HD2 TYR A 288 112.344 12.063 21.183 1.00 0.00 H +ATOM 3992 CE1 TYR A 288 114.287 9.540 18.998 1.00 36.12 C +ATOM 3993 HE1 TYR A 288 114.837 8.827 18.384 1.00 0.00 H +ATOM 3994 CE2 TYR A 288 114.275 11.379 20.546 1.00 35.20 C +ATOM 3995 HE2 TYR A 288 114.816 12.110 21.148 1.00 0.00 H +ATOM 3996 CZ TYR A 288 114.968 10.471 19.764 1.00 36.84 C +ATOM 3997 OH TYR A 288 116.340 10.493 19.758 1.00 37.16 O +ATOM 3998 HH TYR A 288 116.675 10.332 20.675 1.00 0.00 H +ATOM 3999 N THR A 289 111.686 8.995 22.667 1.00 45.76 N +ATOM 4000 H THR A 289 112.061 8.261 22.033 1.00 0.00 H +ATOM 4001 CA THR A 289 112.316 9.184 23.969 1.00 47.56 C +ATOM 4002 HA THR A 289 111.956 10.131 24.371 1.00 0.00 H +ATOM 4003 C THR A 289 113.833 9.207 23.809 1.00 48.32 C +ATOM 4004 O THR A 289 114.408 8.339 23.146 1.00 48.19 O +ATOM 4005 CB THR A 289 111.941 8.050 24.961 1.00 48.19 C +ATOM 4006 HB THR A 289 112.544 7.177 24.713 1.00 0.00 H +ATOM 4007 OG1 THR A 289 110.548 7.730 24.841 1.00 51.88 O +ATOM 4008 HG1 THR A 289 110.321 7.007 25.478 1.00 0.00 H +ATOM 4009 CG2 THR A 289 112.235 8.461 26.400 1.00 49.58 C +ATOM 4010 1HG2 THR A 289 111.634 9.333 26.658 1.00 0.00 H +ATOM 4011 2HG2 THR A 289 111.988 7.637 27.070 1.00 0.00 H +ATOM 4012 3HG2 THR A 289 113.293 8.706 26.498 1.00 0.00 H +ATOM 4013 N GLU A 290 114.472 10.207 24.408 1.00 49.13 N +ATOM 4014 H GLU A 290 113.918 10.984 24.821 1.00 0.00 H +ATOM 4015 CA GLU A 290 115.924 10.248 24.504 1.00 50.17 C +ATOM 4016 HA GLU A 290 116.336 9.255 24.325 1.00 0.00 H +ATOM 4017 C GLU A 290 116.296 10.703 25.912 1.00 51.64 C +ATOM 4018 O GLU A 290 116.305 11.906 26.209 1.00 51.99 O +ATOM 4019 CB GLU A 290 116.531 11.157 23.427 1.00 49.73 C +ATOM 4020 HB1 GLU A 290 116.187 10.811 22.452 1.00 0.00 H +ATOM 4021 HB2 GLU A 290 116.177 12.174 23.596 1.00 0.00 H +ATOM 4022 CG GLU A 290 118.055 11.175 23.419 1.00 47.33 C +ATOM 4023 HG1 GLU A 290 118.394 11.910 24.149 1.00 0.00 H +ATOM 4024 HG2 GLU A 290 118.412 10.186 23.707 1.00 0.00 H +ATOM 4025 CD GLU A 290 118.656 11.528 22.067 1.00 46.78 C +ATOM 4026 OE1 GLU A 290 117.906 11.830 21.113 1.00 47.97 O +ATOM 4027 OE2 GLU A 290 119.896 11.498 21.955 1.00 45.04 O +ATOM 4028 N LYS A 292 119.160 10.681 27.629 1.00 51.30 N +ATOM 4029 HN1 LYS A 292 118.896 10.272 28.548 1.00 0.00 H +ATOM 4030 HN2 LYS A 292 118.395 11.300 27.291 1.00 0.00 H +ATOM 4031 HN3 LYS A 292 119.320 9.918 26.941 1.00 0.00 H +ATOM 4032 CA LYS A 292 120.385 11.462 27.780 1.00 50.23 C +ATOM 4033 HA LYS A 292 120.154 12.280 28.462 1.00 0.00 H +ATOM 4034 C LYS A 292 120.853 12.105 26.476 1.00 48.00 C +ATOM 4035 O LYS A 292 120.938 11.445 25.438 1.00 47.40 O +ATOM 4036 CB LYS A 292 121.495 10.590 28.374 1.00 50.94 C +ATOM 4037 HB1 LYS A 292 121.031 9.754 28.898 1.00 0.00 H +ATOM 4038 HB2 LYS A 292 122.107 10.210 27.556 1.00 0.00 H +ATOM 4039 CG LYS A 292 122.405 11.322 29.352 1.00 56.35 C +ATOM 4040 HG1 LYS A 292 123.153 11.879 28.788 1.00 0.00 H +ATOM 4041 HG2 LYS A 292 121.805 12.016 29.940 1.00 0.00 H +ATOM 4042 CD LYS A 292 123.118 10.357 30.302 1.00 60.68 C +ATOM 4043 HD1 LYS A 292 123.409 10.900 31.202 1.00 0.00 H +ATOM 4044 HD2 LYS A 292 122.430 9.555 30.569 1.00 0.00 H +ATOM 4045 CE LYS A 292 124.364 9.747 29.672 1.00 63.37 C +ATOM 4046 HE1 LYS A 292 124.991 10.547 29.279 1.00 0.00 H +ATOM 4047 HE2 LYS A 292 124.063 9.089 28.857 1.00 0.00 H +ATOM 4048 NZ LYS A 292 125.148 8.961 30.666 1.00 66.24 N +ATOM 4049 HZ1 LYS A 292 125.443 9.585 31.444 1.00 0.00 H +ATOM 4050 HZ2 LYS A 292 124.557 8.192 31.041 1.00 0.00 H +ATOM 4051 HZ3 LYS A 292 125.989 8.560 30.204 1.00 0.00 H +ATOM 4052 N PHE A 293 121.139 13.404 26.552 1.00 45.96 N +ATOM 4053 H PHE A 293 120.914 13.906 27.434 1.00 0.00 H +ATOM 4054 CA PHE A 293 121.753 14.163 25.460 1.00 44.00 C +ATOM 4055 HA PHE A 293 122.559 13.559 25.043 1.00 0.00 H +ATOM 4056 C PHE A 293 122.336 15.469 26.002 1.00 43.08 C +ATOM 4057 O PHE A 293 121.804 16.026 26.962 1.00 42.63 O +ATOM 4058 CB PHE A 293 120.765 14.427 24.299 1.00 43.21 C +ATOM 4059 HB1 PHE A 293 121.308 14.926 23.496 1.00 0.00 H +ATOM 4060 HB2 PHE A 293 120.393 13.466 23.943 1.00 0.00 H +ATOM 4061 CG PHE A 293 119.578 15.285 24.671 1.00 41.38 C +ATOM 4062 CD1 PHE A 293 119.671 16.678 24.664 1.00 39.64 C +ATOM 4063 HD1 PHE A 293 120.617 17.151 24.400 1.00 0.00 H +ATOM 4064 CD2 PHE A 293 118.355 14.700 24.987 1.00 41.18 C +ATOM 4065 HD2 PHE A 293 118.260 13.614 24.973 1.00 0.00 H +ATOM 4066 CE1 PHE A 293 118.570 17.475 24.991 1.00 39.38 C +ATOM 4067 HE1 PHE A 293 118.662 18.561 24.987 1.00 0.00 H +ATOM 4068 CE2 PHE A 293 117.245 15.485 25.322 1.00 42.34 C +ATOM 4069 HE2 PHE A 293 116.299 15.010 25.581 1.00 0.00 H +ATOM 4070 CZ PHE A 293 117.353 16.877 25.323 1.00 41.14 C +ATOM 4071 HZ PHE A 293 116.492 17.493 25.582 1.00 0.00 H +ATOM 4072 N PRO A 294 123.437 15.951 25.398 1.00 43.01 N +ATOM 4073 CA PRO A 294 124.016 17.225 25.809 1.00 43.93 C +ATOM 4074 HA PRO A 294 124.182 17.282 26.885 1.00 0.00 H +ATOM 4075 C PRO A 294 123.089 18.397 25.475 1.00 44.55 C +ATOM 4076 O PRO A 294 122.677 18.550 24.321 1.00 44.06 O +ATOM 4077 CB PRO A 294 125.312 17.307 24.986 1.00 44.01 C +ATOM 4078 HB1 PRO A 294 125.184 17.980 24.138 1.00 0.00 H +ATOM 4079 HB2 PRO A 294 126.136 17.659 25.606 1.00 0.00 H +ATOM 4080 CG PRO A 294 125.571 15.913 24.513 1.00 44.24 C +ATOM 4081 HG1 PRO A 294 126.131 15.920 23.578 1.00 0.00 H +ATOM 4082 HG2 PRO A 294 126.125 15.348 25.262 1.00 0.00 H +ATOM 4083 CD PRO A 294 124.212 15.332 24.311 1.00 43.01 C +ATOM 4084 HD1 PRO A 294 124.229 14.246 24.407 1.00 0.00 H +ATOM 4085 HD2 PRO A 294 123.808 15.603 23.335 1.00 0.00 H +ATOM 4086 N GLN A 295 122.748 19.195 26.486 1.00 45.16 N +ATOM 4087 H GLN A 295 123.090 18.979 27.444 1.00 0.00 H +ATOM 4088 CA GLN A 295 121.905 20.364 26.275 1.00 45.98 C +ATOM 4089 HA GLN A 295 121.111 20.075 25.587 1.00 0.00 H +ATOM 4090 C GLN A 295 122.705 21.498 25.639 1.00 44.92 C +ATOM 4091 O GLN A 295 123.851 21.747 26.009 1.00 44.78 O +ATOM 4092 CB GLN A 295 121.230 20.826 27.575 1.00 47.14 C +ATOM 4093 HB1 GLN A 295 120.270 21.272 27.314 1.00 0.00 H +ATOM 4094 HB2 GLN A 295 121.064 19.947 28.197 1.00 0.00 H +ATOM 4095 CG GLN A 295 122.016 21.848 28.403 1.00 54.12 C +ATOM 4096 HG1 GLN A 295 122.369 21.362 29.313 1.00 0.00 H +ATOM 4097 HG2 GLN A 295 122.871 22.186 27.818 1.00 0.00 H +ATOM 4098 CD GLN A 295 121.178 23.065 28.792 1.00 58.85 C +ATOM 4099 OE1 GLN A 295 119.951 23.059 28.660 1.00 59.50 O +ATOM 4100 NE2 GLN A 295 121.844 24.120 29.267 1.00 57.96 N +ATOM 4101 1HE2 GLN A 295 121.328 24.980 29.542 1.00 0.00 H +ATOM 4102 2HE2 GLN A 295 122.879 24.082 29.362 1.00 0.00 H +ATOM 4103 N ILE A 296 122.092 22.163 24.667 1.00 44.04 N +ATOM 4104 H ILE A 296 121.148 21.850 24.362 1.00 0.00 H +ATOM 4105 CA ILE A 296 122.696 23.314 24.014 1.00 43.36 C +ATOM 4106 HA ILE A 296 123.600 23.602 24.551 1.00 0.00 H +ATOM 4107 C ILE A 296 121.695 24.455 24.038 1.00 42.92 C +ATOM 4108 O ILE A 296 120.516 24.263 23.736 1.00 42.04 O +ATOM 4109 CB ILE A 296 123.133 22.986 22.571 1.00 43.69 C +ATOM 4110 HB ILE A 296 122.261 22.625 22.025 1.00 0.00 H +ATOM 4111 CG1 ILE A 296 124.207 21.895 22.588 1.00 43.88 C +ATOM 4112 1HG1 ILE A 296 125.183 22.373 22.672 1.00 0.00 H +ATOM 4113 2HG1 ILE A 296 124.039 21.259 23.458 1.00 0.00 H +ATOM 4114 CG2 ILE A 296 123.655 24.236 21.847 1.00 42.43 C +ATOM 4115 1HG2 ILE A 296 122.867 24.988 21.808 1.00 0.00 H +ATOM 4116 2HG2 ILE A 296 124.513 24.635 22.387 1.00 0.00 H +ATOM 4117 3HG2 ILE A 296 123.954 23.969 20.833 1.00 0.00 H +ATOM 4118 CD1 ILE A 296 124.205 21.041 21.375 1.00 45.37 C +ATOM 4119 1HD1 ILE A 296 123.238 20.546 21.282 1.00 0.00 H +ATOM 4120 2HD1 ILE A 296 124.383 21.660 20.496 1.00 0.00 H +ATOM 4121 3HD1 ILE A 296 124.992 20.292 21.459 1.00 0.00 H +ATOM 4122 N LYS A 297 122.172 25.633 24.429 1.00 43.37 N +ATOM 4123 H LYS A 297 123.170 25.703 24.712 1.00 0.00 H +ATOM 4124 CA LYS A 297 121.340 26.828 24.473 1.00 44.34 C +ATOM 4125 HA LYS A 297 120.376 26.547 24.896 1.00 0.00 H +ATOM 4126 C LYS A 297 121.099 27.379 23.072 1.00 42.80 C +ATOM 4127 O LYS A 297 121.910 27.190 22.164 1.00 41.79 O +ATOM 4128 CB LYS A 297 121.965 27.898 25.376 1.00 44.20 C +ATOM 4129 HB1 LYS A 297 123.008 28.026 25.087 1.00 0.00 H +ATOM 4130 HB2 LYS A 297 121.429 28.834 25.222 1.00 0.00 H +ATOM 4131 CG LYS A 297 121.916 27.554 26.863 1.00 47.09 C +ATOM 4132 HG1 LYS A 297 120.875 27.424 27.159 1.00 0.00 H +ATOM 4133 HG2 LYS A 297 122.458 26.622 27.026 1.00 0.00 H +ATOM 4134 CD LYS A 297 122.544 28.649 27.732 1.00 46.97 C +ATOM 4135 HD1 LYS A 297 123.612 28.703 27.522 1.00 0.00 H +ATOM 4136 HD2 LYS A 297 122.079 29.605 27.492 1.00 0.00 H +ATOM 4137 CE LYS A 297 122.339 28.350 29.221 1.00 53.43 C +ATOM 4138 HE1 LYS A 297 123.121 27.667 29.551 1.00 0.00 H +ATOM 4139 HE2 LYS A 297 121.366 27.876 29.352 1.00 0.00 H +ATOM 4140 NZ LYS A 297 122.390 29.583 30.068 1.00 55.86 N +ATOM 4141 HZ1 LYS A 297 123.318 30.039 29.958 1.00 0.00 H +ATOM 4142 HZ2 LYS A 297 121.642 30.240 29.768 1.00 0.00 H +ATOM 4143 HZ3 LYS A 297 122.246 29.324 31.065 1.00 0.00 H +ATOM 4144 N ALA A 298 119.967 28.049 22.906 1.00 42.47 N +ATOM 4145 H ALA A 298 119.289 28.097 23.693 1.00 0.00 H +ATOM 4146 CA ALA A 298 119.647 28.718 21.658 1.00 42.07 C +ATOM 4147 HA ALA A 298 119.743 27.992 20.851 1.00 0.00 H +ATOM 4148 C ALA A 298 120.611 29.861 21.391 1.00 42.31 C +ATOM 4149 O ALA A 298 121.048 30.552 22.317 1.00 43.02 O +ATOM 4150 CB ALA A 298 118.211 29.243 21.691 1.00 41.74 C +ATOM 4151 HB1 ALA A 298 117.524 28.409 21.835 1.00 0.00 H +ATOM 4152 HB2 ALA A 298 118.103 29.951 22.513 1.00 0.00 H +ATOM 4153 HB3 ALA A 298 117.986 29.742 20.748 1.00 0.00 H +ATOM 4154 N HIS A 299 120.934 30.037 20.113 0.50 42.05 N +ATOM 4155 H HIS A 299 120.663 29.297 19.435 1.00 0.00 H +ATOM 4156 CA HIS A 299 121.644 31.202 19.605 0.50 41.99 C +ATOM 4157 HA HIS A 299 122.502 31.452 20.229 1.00 0.00 H +ATOM 4158 C HIS A 299 120.655 32.373 19.583 0.50 42.00 C +ATOM 4159 O HIS A 299 119.477 32.171 19.273 0.50 42.28 O +ATOM 4160 CB HIS A 299 122.132 30.895 18.188 0.50 41.86 C +ATOM 4161 HB1 HIS A 299 122.540 29.884 18.179 1.00 0.00 H +ATOM 4162 HB2 HIS A 299 121.277 30.947 17.514 1.00 0.00 H +ATOM 4163 CG HIS A 299 123.185 31.830 17.682 0.50 42.61 C +ATOM 4164 ND1 HIS A 299 124.521 31.679 17.983 0.50 43.93 N +ATOM 4165 CD2 HIS A 299 123.102 32.908 16.867 0.50 43.93 C +ATOM 4166 HD2 HIS A 299 122.193 33.315 16.423 1.00 0.00 H +ATOM 4167 CE1 HIS A 299 125.214 32.634 17.389 0.50 45.30 C +ATOM 4168 HE1 HIS A 299 126.293 32.772 17.453 1.00 0.00 H +ATOM 4169 NE2 HIS A 299 124.377 33.393 16.704 0.50 45.47 N +ATOM 4170 N PRO A 300 121.111 33.592 19.942 1.00 41.70 N +ATOM 4171 CA PRO A 300 120.214 34.760 19.882 1.00 40.80 C +ATOM 4172 HA PRO A 300 119.300 34.592 20.451 1.00 0.00 H +ATOM 4173 C PRO A 300 119.755 35.069 18.458 1.00 39.53 C +ATOM 4174 O PRO A 300 120.574 35.130 17.534 1.00 38.83 O +ATOM 4175 CB PRO A 300 121.076 35.910 20.418 1.00 41.19 C +ATOM 4176 HB1 PRO A 300 121.454 36.518 19.596 1.00 0.00 H +ATOM 4177 HB2 PRO A 300 120.496 36.537 21.096 1.00 0.00 H +ATOM 4178 CG PRO A 300 122.204 35.259 21.146 1.00 43.72 C +ATOM 4179 HG1 PRO A 300 123.096 35.884 21.098 1.00 0.00 H +ATOM 4180 HG2 PRO A 300 121.935 35.092 22.189 1.00 0.00 H +ATOM 4181 CD PRO A 300 122.448 33.953 20.458 1.00 41.56 C +ATOM 4182 HD1 PRO A 300 122.813 33.203 21.160 1.00 0.00 H +ATOM 4183 HD2 PRO A 300 123.164 34.067 19.644 1.00 0.00 H +ATOM 4184 N TRP A 301 118.445 35.245 18.298 1.00 38.97 N +ATOM 4185 H TRP A 301 117.827 35.151 19.129 1.00 0.00 H +ATOM 4186 CA TRP A 301 117.832 35.565 17.005 1.00 38.37 C +ATOM 4187 HA TRP A 301 118.036 34.720 16.347 1.00 0.00 H +ATOM 4188 C TRP A 301 118.430 36.804 16.344 1.00 38.67 C +ATOM 4189 O TRP A 301 118.540 36.877 15.120 1.00 38.68 O +ATOM 4190 CB TRP A 301 116.325 35.765 17.182 1.00 37.66 C +ATOM 4191 HB1 TRP A 301 116.163 36.357 18.083 1.00 0.00 H +ATOM 4192 HB2 TRP A 301 115.949 36.311 16.317 1.00 0.00 H +ATOM 4193 CG TRP A 301 115.546 34.498 17.309 1.00 35.12 C +ATOM 4194 CD1 TRP A 301 114.879 34.052 18.414 1.00 34.60 C +ATOM 4195 HD1 TRP A 301 114.835 34.574 19.370 1.00 0.00 H +ATOM 4196 CD2 TRP A 301 115.343 33.511 16.289 1.00 33.86 C +ATOM 4197 NE1 TRP A 301 114.269 32.845 18.145 1.00 34.42 N +ATOM 4198 HE1 TRP A 301 113.696 32.294 18.815 1.00 0.00 H +ATOM 4199 CE2 TRP A 301 114.542 32.491 16.848 1.00 32.97 C +ATOM 4200 CE3 TRP A 301 115.768 33.386 14.959 1.00 33.55 C +ATOM 4201 HE3 TRP A 301 116.391 34.154 14.500 1.00 0.00 H +ATOM 4202 CZ2 TRP A 301 114.156 31.367 16.125 1.00 34.40 C +ATOM 4203 HZ2 TRP A 301 113.537 30.591 16.575 1.00 0.00 H +ATOM 4204 CZ3 TRP A 301 115.381 32.267 14.238 1.00 33.96 C +ATOM 4205 HZ3 TRP A 301 115.700 32.159 13.201 1.00 0.00 H +ATOM 4206 CH2 TRP A 301 114.584 31.271 14.824 1.00 36.06 C +ATOM 4207 HH2 TRP A 301 114.298 30.401 14.232 1.00 0.00 H +ATOM 4208 N THR A 302 118.819 37.772 17.167 1.00 39.37 N +ATOM 4209 H THR A 302 118.734 37.622 18.193 1.00 0.00 H +ATOM 4210 CA THR A 302 119.361 39.038 16.684 1.00 40.70 C +ATOM 4211 HA THR A 302 118.670 39.388 15.917 1.00 0.00 H +ATOM 4212 C THR A 302 120.732 38.887 16.026 1.00 41.30 C +ATOM 4213 O THR A 302 121.156 39.766 15.268 1.00 41.95 O +ATOM 4214 CB THR A 302 119.433 40.079 17.814 1.00 41.12 C +ATOM 4215 HB THR A 302 119.838 41.008 17.413 1.00 0.00 H +ATOM 4216 OG1 THR A 302 120.283 39.591 18.860 1.00 42.28 O +ATOM 4217 HG1 THR A 302 120.329 40.262 19.587 1.00 0.00 H +ATOM 4218 CG2 THR A 302 118.036 40.348 18.377 1.00 39.98 C +ATOM 4219 1HG2 THR A 302 117.624 39.423 18.780 1.00 0.00 H +ATOM 4220 2HG2 THR A 302 118.102 41.093 19.170 1.00 0.00 H +ATOM 4221 3HG2 THR A 302 117.390 40.719 17.581 1.00 0.00 H +ATOM 4222 N LYS A 303 121.409 37.772 16.310 1.00 40.57 N +ATOM 4223 H LYS A 303 121.006 37.099 16.992 1.00 0.00 H +ATOM 4224 CA LYS A 303 122.702 37.466 15.692 1.00 40.43 C +ATOM 4225 HA LYS A 303 123.075 38.399 15.270 1.00 0.00 H +ATOM 4226 C LYS A 303 122.586 36.477 14.530 1.00 39.95 C +ATOM 4227 O LYS A 303 123.533 36.297 13.762 1.00 39.54 O +ATOM 4228 CB LYS A 303 123.704 36.965 16.741 1.00 40.36 C +ATOM 4229 HB1 LYS A 303 123.363 35.997 17.108 1.00 0.00 H +ATOM 4230 HB2 LYS A 303 124.676 36.848 16.261 1.00 0.00 H +ATOM 4231 CG LYS A 303 123.865 37.901 17.931 1.00 42.29 C +ATOM 4232 HG1 LYS A 303 122.931 37.920 18.493 1.00 0.00 H +ATOM 4233 HG2 LYS A 303 124.664 37.525 18.570 1.00 0.00 H +ATOM 4234 CD LYS A 303 124.211 39.333 17.492 1.00 47.00 C +ATOM 4235 HD1 LYS A 303 125.290 39.474 17.557 1.00 0.00 H +ATOM 4236 HD2 LYS A 303 123.889 39.476 16.461 1.00 0.00 H +ATOM 4237 CE LYS A 303 123.519 40.365 18.378 1.00 45.04 C +ATOM 4238 HE1 LYS A 303 123.753 40.147 19.420 1.00 0.00 H +ATOM 4239 HE2 LYS A 303 122.442 40.293 18.226 1.00 0.00 H +ATOM 4240 NZ LYS A 303 123.955 41.750 18.069 1.00 45.49 N +ATOM 4241 HZ1 LYS A 303 124.981 41.831 18.218 1.00 0.00 H +ATOM 4242 HZ2 LYS A 303 123.729 41.970 17.078 1.00 0.00 H +ATOM 4243 HZ3 LYS A 303 123.459 42.416 18.695 1.00 0.00 H +ATOM 4244 N VAL A 304 121.422 35.841 14.414 1.00 39.63 N +ATOM 4245 H VAL A 304 120.701 35.981 15.150 1.00 0.00 H +ATOM 4246 CA VAL A 304 121.117 34.952 13.291 1.00 38.81 C +ATOM 4247 HA VAL A 304 121.923 34.224 13.195 1.00 0.00 H +ATOM 4248 C VAL A 304 121.013 35.773 12.008 1.00 37.79 C +ATOM 4249 O VAL A 304 121.505 35.365 10.953 1.00 37.76 O +ATOM 4250 CB VAL A 304 119.802 34.168 13.536 1.00 38.86 C +ATOM 4251 HB VAL A 304 119.017 34.888 13.766 1.00 0.00 H +ATOM 4252 CG1 VAL A 304 119.375 33.396 12.290 1.00 40.45 C +ATOM 4253 1HG1 VAL A 304 119.215 34.094 11.469 1.00 0.00 H +ATOM 4254 2HG1 VAL A 304 120.157 32.686 12.018 1.00 0.00 H +ATOM 4255 3HG1 VAL A 304 118.450 32.858 12.497 1.00 0.00 H +ATOM 4256 CG2 VAL A 304 119.967 33.224 14.715 1.00 39.42 C +ATOM 4257 1HG2 VAL A 304 120.770 32.518 14.504 1.00 0.00 H +ATOM 4258 2HG2 VAL A 304 120.212 33.799 15.608 1.00 0.00 H +ATOM 4259 3HG2 VAL A 304 119.036 32.680 14.876 1.00 0.00 H +ATOM 4260 N PHE A 305 120.393 36.946 12.122 1.00 36.70 N +ATOM 4261 H PHE A 305 120.070 37.255 13.061 1.00 0.00 H +ATOM 4262 CA PHE A 305 120.153 37.809 10.978 1.00 35.54 C +ATOM 4263 HA PHE A 305 120.290 37.211 10.077 1.00 0.00 H +ATOM 4264 C PHE A 305 121.168 38.961 10.882 1.00 36.08 C +ATOM 4265 O PHE A 305 121.837 39.315 11.861 1.00 35.82 O +ATOM 4266 CB PHE A 305 118.713 38.335 11.018 1.00 34.88 C +ATOM 4267 HB1 PHE A 305 118.591 38.931 11.923 1.00 0.00 H +ATOM 4268 HB2 PHE A 305 118.554 38.967 10.144 1.00 0.00 H +ATOM 4269 CG PHE A 305 117.657 37.246 11.017 1.00 33.61 C +ATOM 4270 CD1 PHE A 305 117.367 36.529 9.852 1.00 33.93 C +ATOM 4271 HD1 PHE A 305 117.909 36.753 8.933 1.00 0.00 H +ATOM 4272 CD2 PHE A 305 116.957 36.936 12.183 1.00 32.37 C +ATOM 4273 HD2 PHE A 305 117.174 37.484 13.100 1.00 0.00 H +ATOM 4274 CE1 PHE A 305 116.385 35.523 9.850 1.00 31.52 C +ATOM 4275 HE1 PHE A 305 116.165 34.977 8.932 1.00 0.00 H +ATOM 4276 CE2 PHE A 305 115.977 35.930 12.195 1.00 32.22 C +ATOM 4277 HE2 PHE A 305 115.440 35.701 13.115 1.00 0.00 H +ATOM 4278 CZ PHE A 305 115.693 35.224 11.023 1.00 31.05 C +ATOM 4279 HZ PHE A 305 114.933 34.442 11.026 1.00 0.00 H +ATOM 4280 N ARG A 306 121.286 39.535 9.691 1.00 36.11 N +ATOM 4281 H ARG A 306 120.777 39.127 8.881 1.00 0.00 H +ATOM 4282 CA ARG A 306 122.107 40.719 9.486 1.00 37.33 C +ATOM 4283 HA ARG A 306 123.152 40.462 9.656 1.00 0.00 H +ATOM 4284 C ARG A 306 121.703 41.817 10.484 1.00 37.71 C +ATOM 4285 O ARG A 306 120.527 41.936 10.828 1.00 36.95 O +ATOM 4286 CB ARG A 306 121.958 41.220 8.046 1.00 37.61 C +ATOM 4287 HB1 ARG A 306 122.277 40.439 7.356 1.00 0.00 H +ATOM 4288 HB2 ARG A 306 120.914 41.470 7.856 1.00 0.00 H +ATOM 4289 N PRO A 307 122.685 42.588 10.989 1.00 38.16 N +ATOM 4290 CA PRO A 307 122.422 43.692 11.925 1.00 38.32 C +ATOM 4291 HA PRO A 307 122.113 43.304 12.896 1.00 0.00 H +ATOM 4292 C PRO A 307 121.245 44.612 11.555 1.00 38.65 C +ATOM 4293 O PRO A 307 120.461 44.975 12.431 1.00 37.48 O +ATOM 4294 CB PRO A 307 123.744 44.461 11.926 1.00 38.45 C +ATOM 4295 HB1 PRO A 307 123.757 45.214 11.138 1.00 0.00 H +ATOM 4296 HB2 PRO A 307 123.913 44.942 12.889 1.00 0.00 H +ATOM 4297 CG PRO A 307 124.780 43.394 11.668 1.00 39.32 C +ATOM 4298 HG1 PRO A 307 125.663 43.829 11.200 1.00 0.00 H +ATOM 4299 HG2 PRO A 307 125.066 42.910 12.602 1.00 0.00 H +ATOM 4300 CD PRO A 307 124.133 42.402 10.743 1.00 37.95 C +ATOM 4301 HD1 PRO A 307 124.442 41.385 10.985 1.00 0.00 H +ATOM 4302 HD2 PRO A 307 124.382 42.618 9.704 1.00 0.00 H +ATOM 4303 N ARG A 308 121.115 44.958 10.277 1.00 39.90 N +ATOM 4304 H ARG A 308 121.785 44.572 9.582 1.00 0.00 H +ATOM 4305 CA ARG A 308 120.057 45.868 9.814 1.00 41.47 C +ATOM 4306 HA ARG A 308 119.843 46.496 10.679 1.00 0.00 H +ATOM 4307 C ARG A 308 118.702 45.215 9.482 1.00 41.36 C +ATOM 4308 O ARG A 308 117.803 45.882 8.956 1.00 41.83 O +ATOM 4309 CB ARG A 308 120.554 46.731 8.645 1.00 42.15 C +ATOM 4310 HB1 ARG A 308 121.156 46.111 7.981 1.00 0.00 H +ATOM 4311 HB2 ARG A 308 119.692 47.115 8.100 1.00 0.00 H +ATOM 4312 CG ARG A 308 121.399 47.906 9.122 1.00 47.51 C +ATOM 4313 HG1 ARG A 308 120.749 48.612 9.638 1.00 0.00 H +ATOM 4314 HG2 ARG A 308 122.151 47.532 9.817 1.00 0.00 H +ATOM 4315 CD ARG A 308 122.105 48.636 7.996 1.00 54.26 C +ATOM 4316 HD1 ARG A 308 121.598 49.583 7.809 1.00 0.00 H +ATOM 4317 HD2 ARG A 308 122.071 48.023 7.095 1.00 0.00 H +ATOM 4318 NE ARG A 308 123.503 48.899 8.348 1.00 61.83 N +ATOM 4319 HE ARG A 308 124.226 48.278 7.931 1.00 0.00 H +ATOM 4320 CZ ARG A 308 123.923 49.870 9.160 1.00 64.01 C +ATOM 4321 NH1 ARG A 308 123.058 50.710 9.725 1.00 64.07 N +ATOM 4322 1HH1 ARG A 308 122.040 50.614 9.535 1.00 0.00 H +ATOM 4323 2HH1 ARG A 308 123.400 51.462 10.356 1.00 0.00 H +ATOM 4324 NH2 ARG A 308 125.221 50.001 9.410 1.00 64.79 N +ATOM 4325 1HH2 ARG A 308 125.903 49.348 8.973 1.00 0.00 H +ATOM 4326 2HH2 ARG A 308 125.555 50.756 10.042 1.00 0.00 H +ATOM 4327 N THR A 309 118.554 43.930 9.805 1.00 40.13 N +ATOM 4328 H THR A 309 119.371 43.407 10.180 1.00 0.00 H +ATOM 4329 CA THR A 309 117.276 43.231 9.648 1.00 39.06 C +ATOM 4330 HA THR A 309 116.979 43.297 8.601 1.00 0.00 H +ATOM 4331 C THR A 309 116.224 43.890 10.537 1.00 38.06 C +ATOM 4332 O THR A 309 116.461 44.070 11.728 1.00 38.29 O +ATOM 4333 CB THR A 309 117.400 41.731 10.019 1.00 38.79 C +ATOM 4334 HB THR A 309 117.583 41.662 11.091 1.00 0.00 H +ATOM 4335 OG1 THR A 309 118.486 41.150 9.289 1.00 40.15 O +ATOM 4336 HG1 THR A 309 119.326 41.619 9.521 1.00 0.00 H +ATOM 4337 CG2 THR A 309 116.108 40.962 9.704 1.00 38.07 C +ATOM 4338 1HG2 THR A 309 115.903 41.021 8.635 1.00 0.00 H +ATOM 4339 2HG2 THR A 309 116.228 39.918 9.995 1.00 0.00 H +ATOM 4340 3HG2 THR A 309 115.280 41.403 10.259 1.00 0.00 H +ATOM 4341 N PRO A 310 115.067 44.269 9.960 1.00 37.41 N +ATOM 4342 CA PRO A 310 114.001 44.889 10.751 1.00 36.57 C +ATOM 4343 HA PRO A 310 114.283 45.868 11.140 1.00 0.00 H +ATOM 4344 C PRO A 310 113.650 44.048 11.978 1.00 36.29 C +ATOM 4345 O PRO A 310 113.282 42.883 11.831 1.00 36.71 O +ATOM 4346 CB PRO A 310 112.826 44.934 9.777 1.00 35.83 C +ATOM 4347 HB1 PRO A 310 112.217 44.034 9.862 1.00 0.00 H +ATOM 4348 HB2 PRO A 310 112.204 45.810 9.960 1.00 0.00 H +ATOM 4349 CG PRO A 310 113.465 45.012 8.446 1.00 36.40 C +ATOM 4350 HG1 PRO A 310 112.793 44.627 7.679 1.00 0.00 H +ATOM 4351 HG2 PRO A 310 113.730 46.043 8.211 1.00 0.00 H +ATOM 4352 CD PRO A 310 114.696 44.164 8.535 1.00 37.13 C +ATOM 4353 HD1 PRO A 310 115.487 44.552 7.894 1.00 0.00 H +ATOM 4354 HD2 PRO A 310 114.482 43.131 8.260 1.00 0.00 H +ATOM 4355 N PRO A 311 113.777 44.634 13.185 1.00 35.51 N +ATOM 4356 CA PRO A 311 113.555 43.919 14.448 1.00 34.07 C +ATOM 4357 HA PRO A 311 114.273 43.108 14.570 1.00 0.00 H +ATOM 4358 C PRO A 311 112.193 43.232 14.531 1.00 33.56 C +ATOM 4359 O PRO A 311 112.087 42.177 15.168 1.00 32.15 O +ATOM 4360 CB PRO A 311 113.665 45.022 15.511 1.00 33.35 C +ATOM 4361 HB1 PRO A 311 112.855 44.935 16.235 1.00 0.00 H +ATOM 4362 HB2 PRO A 311 114.622 44.957 16.029 1.00 0.00 H +ATOM 4363 CG PRO A 311 113.562 46.316 14.762 1.00 34.89 C +ATOM 4364 HG1 PRO A 311 112.520 46.621 14.669 1.00 0.00 H +ATOM 4365 HG2 PRO A 311 114.124 47.098 15.272 1.00 0.00 H +ATOM 4366 CD PRO A 311 114.148 46.043 13.418 1.00 35.27 C +ATOM 4367 HD1 PRO A 311 115.231 46.169 13.428 1.00 0.00 H +ATOM 4368 HD2 PRO A 311 113.715 46.695 12.660 1.00 0.00 H +ATOM 4369 N GLU A 312 111.172 43.815 13.892 1.00 33.52 N +ATOM 4370 H GLU A 312 111.330 44.713 13.391 1.00 0.00 H +ATOM 4371 CA GLU A 312 109.836 43.213 13.884 1.00 33.74 C +ATOM 4372 HA GLU A 312 109.635 42.931 14.918 1.00 0.00 H +ATOM 4373 C GLU A 312 109.763 41.924 13.056 1.00 32.71 C +ATOM 4374 O GLU A 312 109.009 41.018 13.400 1.00 32.29 O +ATOM 4375 CB GLU A 312 108.750 44.214 13.458 1.00 34.78 C +ATOM 4376 HB1 GLU A 312 108.976 44.562 12.450 1.00 0.00 H +ATOM 4377 HB2 GLU A 312 107.788 43.701 13.456 1.00 0.00 H +ATOM 4378 CG GLU A 312 108.652 45.423 14.377 1.00 40.22 C +ATOM 4379 HG1 GLU A 312 109.305 45.258 15.234 1.00 0.00 H +ATOM 4380 HG2 GLU A 312 108.991 46.302 13.828 1.00 0.00 H +ATOM 4381 CD GLU A 312 107.249 45.688 14.887 1.00 47.84 C +ATOM 4382 OE1 GLU A 312 106.388 46.098 14.075 1.00 51.74 O +ATOM 4383 OE2 GLU A 312 107.018 45.513 16.111 1.00 47.64 O +ATOM 4384 N ALA A 313 110.552 41.849 11.982 1.00 31.74 N +ATOM 4385 H ALA A 313 111.096 42.689 11.700 1.00 0.00 H +ATOM 4386 CA ALA A 313 110.680 40.623 11.184 1.00 31.57 C +ATOM 4387 HA ALA A 313 109.673 40.315 10.904 1.00 0.00 H +ATOM 4388 C ALA A 313 111.312 39.481 11.989 1.00 31.14 C +ATOM 4389 O ALA A 313 110.876 38.335 11.885 1.00 30.63 O +ATOM 4390 CB ALA A 313 111.483 40.882 9.924 1.00 31.00 C +ATOM 4391 HB1 ALA A 313 110.981 41.641 9.324 1.00 0.00 H +ATOM 4392 HB2 ALA A 313 112.479 41.231 10.195 1.00 0.00 H +ATOM 4393 HB3 ALA A 313 111.564 39.959 9.350 1.00 0.00 H +ATOM 4394 N ILE A 314 112.328 39.815 12.785 1.00 31.09 N +ATOM 4395 H ILE A 314 112.667 40.798 12.768 1.00 0.00 H +ATOM 4396 CA ILE A 314 112.992 38.862 13.686 1.00 31.30 C +ATOM 4397 HA ILE A 314 113.297 38.005 13.086 1.00 0.00 H +ATOM 4398 C ILE A 314 112.031 38.400 14.778 1.00 31.62 C +ATOM 4399 O ILE A 314 112.006 37.213 15.132 1.00 32.01 O +ATOM 4400 CB ILE A 314 114.266 39.483 14.338 1.00 31.44 C +ATOM 4401 HB ILE A 314 113.961 40.335 14.945 1.00 0.00 H +ATOM 4402 CG1 ILE A 314 115.230 39.995 13.257 1.00 30.37 C +ATOM 4403 1HG1 ILE A 314 115.587 39.136 12.688 1.00 0.00 H +ATOM 4404 2HG1 ILE A 314 114.675 40.661 12.597 1.00 0.00 H +ATOM 4405 CG2 ILE A 314 114.955 38.473 15.277 1.00 31.18 C +ATOM 4406 1HG2 ILE A 314 114.263 38.183 16.068 1.00 0.00 H +ATOM 4407 2HG2 ILE A 314 115.248 37.591 14.708 1.00 0.00 H +ATOM 4408 3HG2 ILE A 314 115.840 38.933 15.717 1.00 0.00 H +ATOM 4409 CD1 ILE A 314 116.450 40.757 13.784 1.00 31.24 C +ATOM 4410 1HD1 ILE A 314 116.117 41.630 14.345 1.00 0.00 H +ATOM 4411 2HD1 ILE A 314 117.030 40.105 14.436 1.00 0.00 H +ATOM 4412 3HD1 ILE A 314 117.068 41.076 12.945 1.00 0.00 H +ATOM 4413 N ALA A 315 111.239 39.338 15.300 1.00 31.05 N +ATOM 4414 H ALA A 315 111.322 40.316 14.955 1.00 0.00 H +ATOM 4415 CA ALA A 315 110.260 39.037 16.339 1.00 31.50 C +ATOM 4416 HA ALA A 315 110.794 38.585 17.175 1.00 0.00 H +ATOM 4417 C ALA A 315 109.221 38.031 15.848 1.00 31.98 C +ATOM 4418 O ALA A 315 108.910 37.060 16.545 1.00 31.80 O +ATOM 4419 CB ALA A 315 109.584 40.312 16.837 1.00 31.19 C +ATOM 4420 HB1 ALA A 315 110.337 40.984 17.249 1.00 0.00 H +ATOM 4421 HB2 ALA A 315 109.075 40.800 16.006 1.00 0.00 H +ATOM 4422 HB3 ALA A 315 108.859 40.059 17.611 1.00 0.00 H +ATOM 4423 N LEU A 316 108.699 38.271 14.646 1.00 32.46 N +ATOM 4424 H LEU A 316 109.000 39.123 14.131 1.00 0.00 H +ATOM 4425 CA LEU A 316 107.724 37.388 14.026 1.00 32.80 C +ATOM 4426 HA LEU A 316 106.863 37.297 14.689 1.00 0.00 H +ATOM 4427 C LEU A 316 108.338 36.015 13.815 1.00 33.79 C +ATOM 4428 O LEU A 316 107.708 34.989 14.078 1.00 33.86 O +ATOM 4429 CB LEU A 316 107.236 37.967 12.688 1.00 32.98 C +ATOM 4430 HB1 LEU A 316 106.695 38.887 12.910 1.00 0.00 H +ATOM 4431 HB2 LEU A 316 108.119 38.201 12.093 1.00 0.00 H +ATOM 4432 CG LEU A 316 106.313 37.088 11.816 1.00 33.26 C +ATOM 4433 HG LEU A 316 106.908 36.232 11.496 1.00 0.00 H +ATOM 4434 CD1 LEU A 316 105.115 36.553 12.610 1.00 31.05 C +ATOM 4435 1HD1 LEU A 316 105.474 35.950 13.444 1.00 0.00 H +ATOM 4436 2HD1 LEU A 316 104.530 37.390 12.991 1.00 0.00 H +ATOM 4437 3HD1 LEU A 316 104.493 35.940 11.958 1.00 0.00 H +ATOM 4438 CD2 LEU A 316 105.840 37.836 10.558 1.00 32.03 C +ATOM 4439 1HD2 LEU A 316 105.288 38.728 10.853 1.00 0.00 H +ATOM 4440 2HD2 LEU A 316 106.705 38.124 9.961 1.00 0.00 H +ATOM 4441 3HD2 LEU A 316 105.193 37.184 9.971 1.00 0.00 H +ATOM 4442 N CYS A 317 109.578 36.009 13.343 1.00 35.18 N +ATOM 4443 H CYS A 317 110.061 36.917 13.186 1.00 0.00 H +ATOM 4444 CA CYS A 317 110.281 34.780 13.039 1.00 34.86 C +ATOM 4445 HA CYS A 317 109.683 34.207 12.331 1.00 0.00 H +ATOM 4446 C CYS A 317 110.455 33.890 14.280 1.00 33.62 C +ATOM 4447 O CYS A 317 110.285 32.668 14.209 1.00 32.96 O +ATOM 4448 CB CYS A 317 111.627 35.117 12.414 1.00 35.79 C +ATOM 4449 HB1 CYS A 317 112.336 35.339 13.212 1.00 0.00 H +ATOM 4450 HB2 CYS A 317 111.507 35.996 11.781 1.00 0.00 H +ATOM 4451 SG CYS A 317 112.275 33.797 11.433 1.00 39.00 S +ATOM 4452 HG CYS A 317 113.491 34.175 10.902 1.00 0.00 H +ATOM 4453 N SER A 318 110.758 34.521 15.414 1.00 32.80 N +ATOM 4454 H SER A 318 110.865 35.555 15.394 1.00 0.00 H +ATOM 4455 CA SER A 318 110.946 33.826 16.681 1.00 32.68 C +ATOM 4456 HA SER A 318 111.662 33.024 16.499 1.00 0.00 H +ATOM 4457 C SER A 318 109.656 33.170 17.191 1.00 33.18 C +ATOM 4458 O SER A 318 109.706 32.256 18.013 1.00 33.50 O +ATOM 4459 CB SER A 318 111.513 34.780 17.738 1.00 32.34 C +ATOM 4460 HB1 SER A 318 112.305 35.377 17.286 1.00 0.00 H +ATOM 4461 HB2 SER A 318 111.926 34.193 18.558 1.00 0.00 H +ATOM 4462 OG SER A 318 110.516 35.651 18.252 1.00 32.40 O +ATOM 4463 HG SER A 318 110.140 36.193 17.514 1.00 0.00 H +ATOM 4464 N ARG A 319 108.510 33.638 16.699 1.00 33.39 N +ATOM 4465 H ARG A 319 108.537 34.422 16.016 1.00 0.00 H +ATOM 4466 CA ARG A 319 107.212 33.082 17.090 1.00 33.55 C +ATOM 4467 HA ARG A 319 107.358 32.571 18.042 1.00 0.00 H +ATOM 4468 C ARG A 319 106.693 32.019 16.106 1.00 33.06 C +ATOM 4469 O ARG A 319 105.635 31.424 16.318 1.00 33.07 O +ATOM 4470 CB ARG A 319 106.186 34.206 17.274 1.00 33.11 C +ATOM 4471 HB1 ARG A 319 106.075 34.724 16.322 1.00 0.00 H +ATOM 4472 HB2 ARG A 319 105.234 33.755 17.554 1.00 0.00 H +ATOM 4473 CG ARG A 319 106.557 35.240 18.340 1.00 33.54 C +ATOM 4474 HG1 ARG A 319 107.562 35.606 18.130 1.00 0.00 H +ATOM 4475 HG2 ARG A 319 105.850 36.067 18.278 1.00 0.00 H +ATOM 4476 CD ARG A 319 106.532 34.685 19.773 1.00 33.82 C +ATOM 4477 HD1 ARG A 319 106.830 35.477 20.460 1.00 0.00 H +ATOM 4478 HD2 ARG A 319 107.242 33.861 19.841 1.00 0.00 H +ATOM 4479 NE ARG A 319 105.210 34.198 20.164 1.00 35.10 N +ATOM 4480 HE ARG A 319 105.043 33.173 20.110 1.00 0.00 H +ATOM 4481 CZ ARG A 319 104.203 34.961 20.583 1.00 36.73 C +ATOM 4482 NH1 ARG A 319 104.336 36.284 20.672 1.00 36.51 N +ATOM 4483 1HH1 ARG A 319 105.237 36.735 20.412 1.00 0.00 H +ATOM 4484 2HH1 ARG A 319 103.539 36.866 21.001 1.00 0.00 H +ATOM 4485 NH2 ARG A 319 103.045 34.394 20.907 1.00 34.95 N +ATOM 4486 1HH2 ARG A 319 102.932 33.363 20.832 1.00 0.00 H +ATOM 4487 2HH2 ARG A 319 102.252 34.982 21.235 1.00 0.00 H +ATOM 4488 N LEU A 320 107.448 31.797 15.033 1.00 32.77 N +ATOM 4489 H LEU A 320 108.318 32.355 14.916 1.00 0.00 H +ATOM 4490 CA LEU A 320 107.115 30.807 14.011 1.00 31.64 C +ATOM 4491 HA LEU A 320 106.089 30.478 14.177 1.00 0.00 H +ATOM 4492 C LEU A 320 108.063 29.620 14.111 1.00 31.52 C +ATOM 4493 O LEU A 320 107.653 28.470 13.956 1.00 32.14 O +ATOM 4494 CB LEU A 320 107.225 31.418 12.606 1.00 31.06 C +ATOM 4495 HB1 LEU A 320 108.277 31.646 12.436 1.00 0.00 H +ATOM 4496 HB2 LEU A 320 106.901 30.655 11.898 1.00 0.00 H +ATOM 4497 CG LEU A 320 106.432 32.688 12.295 1.00 31.04 C +ATOM 4498 HG LEU A 320 106.684 33.422 13.060 1.00 0.00 H +ATOM 4499 CD1 LEU A 320 106.832 33.264 10.940 1.00 28.43 C +ATOM 4500 1HD1 LEU A 320 107.894 33.508 10.950 1.00 0.00 H +ATOM 4501 2HD1 LEU A 320 106.634 32.528 10.161 1.00 0.00 H +ATOM 4502 3HD1 LEU A 320 106.252 34.166 10.745 1.00 0.00 H +ATOM 4503 CD2 LEU A 320 104.918 32.460 12.384 1.00 30.06 C +ATOM 4504 1HD2 LEU A 320 104.625 31.692 11.668 1.00 0.00 H +ATOM 4505 2HD2 LEU A 320 104.659 32.136 13.392 1.00 0.00 H +ATOM 4506 3HD2 LEU A 320 104.398 33.390 12.155 1.00 0.00 H +ATOM 4507 N LEU A 321 109.335 29.905 14.366 1.00 30.86 N +ATOM 4508 H LEU A 321 109.618 30.895 14.512 1.00 0.00 H +ATOM 4509 CA LEU A 321 110.341 28.851 14.445 1.00 30.78 C +ATOM 4510 HA LEU A 321 109.978 27.982 13.897 1.00 0.00 H +ATOM 4511 C LEU A 321 110.543 28.394 15.886 1.00 31.25 C +ATOM 4512 O LEU A 321 111.602 28.587 16.471 1.00 32.05 O +ATOM 4513 CB LEU A 321 111.650 29.280 13.754 1.00 29.61 C +ATOM 4514 HB1 LEU A 321 112.024 30.169 14.263 1.00 0.00 H +ATOM 4515 HB2 LEU A 321 112.370 28.470 13.865 1.00 0.00 H +ATOM 4516 CG LEU A 321 111.529 29.607 12.252 1.00 29.43 C +ATOM 4517 HG LEU A 321 110.770 30.385 12.169 1.00 0.00 H +ATOM 4518 CD1 LEU A 321 112.830 30.154 11.680 1.00 26.74 C +ATOM 4519 1HD1 LEU A 321 113.101 31.069 12.207 1.00 0.00 H +ATOM 4520 2HD1 LEU A 321 113.620 29.414 11.805 1.00 0.00 H +ATOM 4521 3HD1 LEU A 321 112.697 30.370 10.620 1.00 0.00 H +ATOM 4522 CD2 LEU A 321 111.062 28.391 11.438 1.00 30.35 C +ATOM 4523 1HD2 LEU A 321 111.780 27.580 11.555 1.00 0.00 H +ATOM 4524 2HD2 LEU A 321 110.085 28.068 11.798 1.00 0.00 H +ATOM 4525 3HD2 LEU A 321 110.990 28.666 10.386 1.00 0.00 H +ATOM 4526 N GLU A 322 109.483 27.804 16.437 1.00 32.55 N +ATOM 4527 H GLU A 322 108.612 27.766 15.871 1.00 0.00 H +ATOM 4528 CA GLU A 322 109.441 27.205 17.771 1.00 32.56 C +ATOM 4529 HA GLU A 322 110.310 27.552 18.330 1.00 0.00 H +ATOM 4530 C GLU A 322 109.428 25.689 17.635 1.00 32.48 C +ATOM 4531 O GLU A 322 108.761 25.156 16.748 1.00 32.92 O +ATOM 4532 CB GLU A 322 108.148 27.602 18.496 1.00 32.70 C +ATOM 4533 HB1 GLU A 322 107.309 27.210 17.921 1.00 0.00 H +ATOM 4534 HB2 GLU A 322 108.161 27.136 19.481 1.00 0.00 H +ATOM 4535 CG GLU A 322 107.925 29.091 18.688 1.00 38.41 C +ATOM 4536 HG1 GLU A 322 108.387 29.620 17.855 1.00 0.00 H +ATOM 4537 HG2 GLU A 322 106.852 29.283 18.689 1.00 0.00 H +ATOM 4538 CD GLU A 322 108.515 29.628 19.990 1.00 43.46 C +ATOM 4539 OE1 GLU A 322 109.200 28.863 20.717 1.00 41.77 O +ATOM 4540 OE2 GLU A 322 108.284 30.825 20.281 1.00 41.32 O +ATOM 4541 N TYR A 323 110.142 24.995 18.522 1.00 31.87 N +ATOM 4542 H TYR A 323 110.747 25.505 19.196 1.00 0.00 H +ATOM 4543 CA TYR A 323 110.095 23.535 18.570 1.00 31.24 C +ATOM 4544 HA TYR A 323 110.429 23.167 17.600 1.00 0.00 H +ATOM 4545 C TYR A 323 108.680 23.059 18.842 1.00 31.82 C +ATOM 4546 O TYR A 323 108.165 22.201 18.124 1.00 31.84 O +ATOM 4547 CB TYR A 323 111.022 22.983 19.656 1.00 31.14 C +ATOM 4548 HB1 TYR A 323 111.042 23.701 20.476 1.00 0.00 H +ATOM 4549 HB2 TYR A 323 110.601 22.041 20.009 1.00 0.00 H +ATOM 4550 CG TYR A 323 112.449 22.724 19.230 1.00 31.07 C +ATOM 4551 CD1 TYR A 323 112.740 21.929 18.110 1.00 29.43 C +ATOM 4552 HD1 TYR A 323 111.923 21.503 17.528 1.00 0.00 H +ATOM 4553 CD2 TYR A 323 113.513 23.265 19.948 1.00 29.91 C +ATOM 4554 HD2 TYR A 323 113.310 23.890 20.818 1.00 0.00 H +ATOM 4555 CE1 TYR A 323 114.054 21.676 17.731 1.00 29.18 C +ATOM 4556 HE1 TYR A 323 114.266 21.051 16.864 1.00 0.00 H +ATOM 4557 CE2 TYR A 323 114.831 23.021 19.573 1.00 29.08 C +ATOM 4558 HE2 TYR A 323 115.651 23.453 20.147 1.00 0.00 H +ATOM 4559 CZ TYR A 323 115.097 22.229 18.470 1.00 29.49 C +ATOM 4560 OH TYR A 323 116.406 21.996 18.102 1.00 28.86 O +ATOM 4561 HH TYR A 323 116.848 22.858 17.897 1.00 0.00 H +ATOM 4562 N THR A 324 108.062 23.626 19.882 1.00 32.59 N +ATOM 4563 H THR A 324 108.566 24.365 20.413 1.00 0.00 H +ATOM 4564 CA THR A 324 106.711 23.259 20.311 1.00 33.00 C +ATOM 4565 HA THR A 324 106.686 22.177 20.442 1.00 0.00 H +ATOM 4566 C THR A 324 105.690 23.663 19.247 1.00 33.21 C +ATOM 4567 O THR A 324 105.453 24.856 19.043 1.00 33.87 O +ATOM 4568 CB THR A 324 106.348 23.919 21.676 1.00 33.67 C +ATOM 4569 HB THR A 324 106.440 24.999 21.564 1.00 0.00 H +ATOM 4570 OG1 THR A 324 107.244 23.451 22.692 1.00 33.59 O +ATOM 4571 HG1 THR A 324 107.166 22.467 22.771 1.00 0.00 H +ATOM 4572 CG2 THR A 324 104.896 23.590 22.087 1.00 32.32 C +ATOM 4573 1HG2 THR A 324 104.788 22.511 22.202 1.00 0.00 H +ATOM 4574 2HG2 THR A 324 104.667 24.082 23.032 1.00 0.00 H +ATOM 4575 3HG2 THR A 324 104.212 23.945 21.316 1.00 0.00 H +ATOM 4576 N PRO A 325 105.094 22.671 18.557 1.00 32.71 N +ATOM 4577 CA PRO A 325 104.159 22.967 17.464 1.00 32.41 C +ATOM 4578 HA PRO A 325 104.644 23.543 16.676 1.00 0.00 H +ATOM 4579 C PRO A 325 102.986 23.860 17.863 1.00 32.44 C +ATOM 4580 O PRO A 325 102.623 24.760 17.103 1.00 31.67 O +ATOM 4581 CB PRO A 325 103.684 21.576 17.019 1.00 31.63 C +ATOM 4582 HB1 PRO A 325 102.769 21.294 17.540 1.00 0.00 H +ATOM 4583 HB2 PRO A 325 103.510 21.552 15.943 1.00 0.00 H +ATOM 4584 CG PRO A 325 104.813 20.665 17.396 1.00 30.23 C +ATOM 4585 HG1 PRO A 325 104.466 19.637 17.502 1.00 0.00 H +ATOM 4586 HG2 PRO A 325 105.610 20.703 16.653 1.00 0.00 H +ATOM 4587 CD PRO A 325 105.283 21.218 18.723 1.00 32.60 C +ATOM 4588 HD1 PRO A 325 106.331 20.976 18.901 1.00 0.00 H +ATOM 4589 HD2 PRO A 325 104.678 20.834 19.545 1.00 0.00 H +ATOM 4590 N THR A 326 102.417 23.634 19.047 1.00 33.20 N +ATOM 4591 H THR A 326 102.776 22.862 19.645 1.00 0.00 H +ATOM 4592 CA THR A 326 101.293 24.451 19.527 1.00 33.50 C +ATOM 4593 HA THR A 326 100.628 24.518 18.666 1.00 0.00 H +ATOM 4594 C THR A 326 101.697 25.872 19.939 1.00 33.13 C +ATOM 4595 O THR A 326 100.831 26.726 20.124 1.00 33.41 O +ATOM 4596 CB THR A 326 100.549 23.793 20.709 1.00 34.14 C +ATOM 4597 HB THR A 326 99.793 24.489 21.074 1.00 0.00 H +ATOM 4598 OG1 THR A 326 101.483 23.501 21.756 1.00 37.34 O +ATOM 4599 HG1 THR A 326 101.006 23.079 22.514 1.00 0.00 H +ATOM 4600 CG2 THR A 326 99.831 22.506 20.268 1.00 32.60 C +ATOM 4601 1HG2 THR A 326 100.566 21.788 19.903 1.00 0.00 H +ATOM 4602 2HG2 THR A 326 99.296 22.081 21.117 1.00 0.00 H +ATOM 4603 3HG2 THR A 326 99.124 22.740 19.472 1.00 0.00 H +ATOM 4604 N ALA A 327 102.998 26.122 20.086 1.00 32.43 N +ATOM 4605 H ALA A 327 103.684 25.361 19.908 1.00 0.00 H +ATOM 4606 CA ALA A 327 103.486 27.447 20.493 1.00 32.42 C +ATOM 4607 HA ALA A 327 102.723 27.878 21.141 1.00 0.00 H +ATOM 4608 C ALA A 327 103.657 28.403 19.305 1.00 32.73 C +ATOM 4609 O ALA A 327 103.820 29.615 19.490 1.00 33.31 O +ATOM 4610 CB ALA A 327 104.789 27.325 21.273 1.00 31.69 C +ATOM 4611 HB1 ALA A 327 104.622 26.721 22.165 1.00 0.00 H +ATOM 4612 HB2 ALA A 327 105.543 26.849 20.646 1.00 0.00 H +ATOM 4613 HB3 ALA A 327 105.131 28.318 21.564 1.00 0.00 H +ATOM 4614 N ARG A 328 103.627 27.857 18.092 1.00 31.55 N +ATOM 4615 H ARG A 328 103.509 26.828 18.002 1.00 0.00 H +ATOM 4616 CA ARG A 328 103.755 28.666 16.884 1.00 30.91 C +ATOM 4617 HA ARG A 328 104.595 29.350 17.001 1.00 0.00 H +ATOM 4618 C ARG A 328 102.476 29.461 16.677 1.00 31.46 C +ATOM 4619 O ARG A 328 101.391 29.000 17.035 1.00 31.69 O +ATOM 4620 CB ARG A 328 104.033 27.779 15.662 1.00 30.60 C +ATOM 4621 HB1 ARG A 328 103.177 27.121 15.512 1.00 0.00 H +ATOM 4622 HB2 ARG A 328 104.152 28.422 14.790 1.00 0.00 H +ATOM 4623 CG ARG A 328 105.284 26.919 15.802 1.00 27.59 C +ATOM 4624 HG1 ARG A 328 106.157 27.571 15.780 1.00 0.00 H +ATOM 4625 HG2 ARG A 328 105.243 26.400 16.760 1.00 0.00 H +ATOM 4626 CD ARG A 328 105.424 25.882 14.694 1.00 29.84 C +ATOM 4627 HD1 ARG A 328 105.720 26.376 13.768 1.00 0.00 H +ATOM 4628 HD2 ARG A 328 104.470 25.377 14.546 1.00 0.00 H +ATOM 4629 NE ARG A 328 106.441 24.903 15.071 1.00 30.04 N +ATOM 4630 HE ARG A 328 107.188 25.220 15.722 1.00 0.00 H +ATOM 4631 CZ ARG A 328 106.493 23.642 14.653 1.00 29.91 C +ATOM 4632 NH1 ARG A 328 105.590 23.159 13.806 1.00 31.53 N +ATOM 4633 1HH1 ARG A 328 104.824 23.771 13.458 1.00 0.00 H +ATOM 4634 2HH1 ARG A 328 105.649 22.169 13.492 1.00 0.00 H +ATOM 4635 NH2 ARG A 328 107.467 22.860 15.083 1.00 29.23 N +ATOM 4636 1HH2 ARG A 328 108.181 23.233 15.741 1.00 0.00 H +ATOM 4637 2HH2 ARG A 328 107.520 21.872 14.764 1.00 0.00 H +ATOM 4638 N LEU A 329 102.610 30.656 16.113 1.00 31.19 N +ATOM 4639 H LEU A 329 103.565 31.036 15.956 1.00 0.00 H +ATOM 4640 CA LEU A 329 101.455 31.450 15.708 1.00 31.73 C +ATOM 4641 HA LEU A 329 100.862 31.658 16.599 1.00 0.00 H +ATOM 4642 C LEU A 329 100.588 30.687 14.712 1.00 32.17 C +ATOM 4643 O LEU A 329 101.100 29.918 13.894 1.00 32.08 O +ATOM 4644 CB LEU A 329 101.915 32.771 15.078 1.00 31.78 C +ATOM 4645 HB1 LEU A 329 102.893 32.576 14.639 1.00 0.00 H +ATOM 4646 HB2 LEU A 329 101.201 32.997 14.286 1.00 0.00 H +ATOM 4647 CG LEU A 329 102.063 34.058 15.904 1.00 32.15 C +ATOM 4648 HG LEU A 329 101.086 34.541 15.891 1.00 0.00 H +ATOM 4649 CD1 LEU A 329 102.369 33.832 17.381 1.00 27.84 C +ATOM 4650 1HD1 LEU A 329 101.562 33.256 17.834 1.00 0.00 H +ATOM 4651 2HD1 LEU A 329 103.307 33.284 17.477 1.00 0.00 H +ATOM 4652 3HD1 LEU A 329 102.456 34.795 17.884 1.00 0.00 H +ATOM 4653 CD2 LEU A 329 103.098 34.958 15.269 1.00 31.90 C +ATOM 4654 1HD2 LEU A 329 104.056 34.439 15.234 1.00 0.00 H +ATOM 4655 2HD2 LEU A 329 102.784 35.213 14.257 1.00 0.00 H +ATOM 4656 3HD2 LEU A 329 103.198 35.868 15.860 1.00 0.00 H +ATOM 4657 N THR A 330 99.274 30.890 14.794 1.00 32.83 N +ATOM 4658 H THR A 330 98.882 31.362 15.634 1.00 0.00 H +ATOM 4659 CA THR A 330 98.375 30.463 13.728 1.00 32.89 C +ATOM 4660 HA THR A 330 98.589 29.428 13.462 1.00 0.00 H +ATOM 4661 C THR A 330 98.598 31.442 12.575 1.00 33.47 C +ATOM 4662 O THR A 330 99.041 32.568 12.806 1.00 34.22 O +ATOM 4663 CB THR A 330 96.882 30.512 14.148 1.00 33.06 C +ATOM 4664 HB THR A 330 96.294 30.064 13.347 1.00 0.00 H +ATOM 4665 OG1 THR A 330 96.486 31.872 14.345 1.00 34.08 O +ATOM 4666 HG1 THR A 330 95.533 31.902 14.613 1.00 0.00 H +ATOM 4667 CG2 THR A 330 96.616 29.697 15.426 1.00 28.42 C +ATOM 4668 1HG2 THR A 330 97.187 30.122 16.252 1.00 0.00 H +ATOM 4669 2HG2 THR A 330 95.552 29.731 15.662 1.00 0.00 H +ATOM 4670 3HG2 THR A 330 96.921 28.663 15.266 1.00 0.00 H +ATOM 4671 N PRO A 331 98.323 31.013 11.328 1.00 33.88 N +ATOM 4672 CA PRO A 331 98.392 31.930 10.186 1.00 34.29 C +ATOM 4673 HA PRO A 331 99.415 32.258 10.000 1.00 0.00 H +ATOM 4674 C PRO A 331 97.623 33.247 10.395 1.00 34.84 C +ATOM 4675 O PRO A 331 98.140 34.312 10.052 1.00 34.35 O +ATOM 4676 CB PRO A 331 97.773 31.113 9.054 1.00 34.37 C +ATOM 4677 HB1 PRO A 331 96.698 31.284 8.996 1.00 0.00 H +ATOM 4678 HB2 PRO A 331 98.232 31.366 8.098 1.00 0.00 H +ATOM 4679 CG PRO A 331 98.064 29.702 9.422 1.00 32.54 C +ATOM 4680 HG1 PRO A 331 97.332 29.033 8.969 1.00 0.00 H +ATOM 4681 HG2 PRO A 331 99.064 29.422 9.090 1.00 0.00 H +ATOM 4682 CD PRO A 331 97.974 29.640 10.909 1.00 33.24 C +ATOM 4683 HD1 PRO A 331 98.681 28.916 11.314 1.00 0.00 H +ATOM 4684 HD2 PRO A 331 96.965 29.378 11.229 1.00 0.00 H +ATOM 4685 N LEU A 332 96.414 33.173 10.952 1.00 35.77 N +ATOM 4686 H LEU A 332 96.019 32.239 11.182 1.00 0.00 H +ATOM 4687 CA LEU A 332 95.625 34.374 11.250 1.00 37.09 C +ATOM 4688 HA LEU A 332 95.513 34.905 10.304 1.00 0.00 H +ATOM 4689 C LEU A 332 96.332 35.292 12.240 1.00 36.67 C +ATOM 4690 O LEU A 332 96.450 36.496 11.998 1.00 36.96 O +ATOM 4691 CB LEU A 332 94.231 34.018 11.790 1.00 38.39 C +ATOM 4692 HB1 LEU A 332 94.302 33.005 12.185 1.00 0.00 H +ATOM 4693 HB2 LEU A 332 94.029 34.712 12.606 1.00 0.00 H +ATOM 4694 CG LEU A 332 92.996 34.045 10.880 1.00 42.76 C +ATOM 4695 HG LEU A 332 93.000 33.130 10.287 1.00 0.00 H +ATOM 4696 CD1 LEU A 332 91.733 34.115 11.751 1.00 43.52 C +ATOM 4697 1HD1 LEU A 332 91.692 33.241 12.400 1.00 0.00 H +ATOM 4698 2HD1 LEU A 332 91.762 35.019 12.359 1.00 0.00 H +ATOM 4699 3HD1 LEU A 332 90.852 34.134 11.110 1.00 0.00 H +ATOM 4700 CD2 LEU A 332 93.017 35.205 9.891 1.00 39.26 C +ATOM 4701 1HD2 LEU A 332 93.049 36.147 10.438 1.00 0.00 H +ATOM 4702 2HD2 LEU A 332 93.898 35.123 9.255 1.00 0.00 H +ATOM 4703 3HD2 LEU A 332 92.119 35.172 9.275 1.00 0.00 H +ATOM 4704 N GLU A 333 96.786 34.720 13.355 1.00 36.14 N +ATOM 4705 H GLU A 333 96.552 33.724 13.541 1.00 0.00 H +ATOM 4706 CA GLU A 333 97.603 35.450 14.325 1.00 36.21 C +ATOM 4707 HA GLU A 333 96.979 36.247 14.728 1.00 0.00 H +ATOM 4708 C GLU A 333 98.827 36.073 13.664 1.00 35.66 C +ATOM 4709 O GLU A 333 99.194 37.196 13.992 1.00 36.56 O +ATOM 4710 CB GLU A 333 98.047 34.542 15.474 1.00 36.18 C +ATOM 4711 HB1 GLU A 333 98.423 33.612 15.047 1.00 0.00 H +ATOM 4712 HB2 GLU A 333 98.851 35.044 16.013 1.00 0.00 H +ATOM 4713 CG GLU A 333 96.954 34.199 16.467 1.00 35.13 C +ATOM 4714 HG1 GLU A 333 96.758 35.074 17.086 1.00 0.00 H +ATOM 4715 HG2 GLU A 333 96.051 33.936 15.915 1.00 0.00 H +ATOM 4716 CD GLU A 333 97.326 33.036 17.373 1.00 39.03 C +ATOM 4717 OE1 GLU A 333 98.465 32.518 17.267 1.00 37.55 O +ATOM 4718 OE2 GLU A 333 96.466 32.628 18.187 1.00 40.58 O +ATOM 4719 N ALA A 334 99.450 35.346 12.738 1.00 34.61 N +ATOM 4720 H ALA A 334 99.105 34.387 12.530 1.00 0.00 H +ATOM 4721 CA ALA A 334 100.604 35.861 12.008 1.00 34.13 C +ATOM 4722 HA ALA A 334 101.322 36.222 12.744 1.00 0.00 H +ATOM 4723 C ALA A 334 100.221 37.045 11.118 1.00 34.91 C +ATOM 4724 O ALA A 334 100.947 38.036 11.069 1.00 35.62 O +ATOM 4725 CB ALA A 334 101.280 34.759 11.196 1.00 33.42 C +ATOM 4726 HB1 ALA A 334 101.617 33.969 11.867 1.00 0.00 H +ATOM 4727 HB2 ALA A 334 100.569 34.349 10.479 1.00 0.00 H +ATOM 4728 HB3 ALA A 334 102.136 35.174 10.664 1.00 0.00 H +ATOM 4729 N CYS A 335 99.081 36.946 10.433 1.00 34.78 N +ATOM 4730 H CYS A 335 98.568 36.041 10.439 1.00 0.00 H +ATOM 4731 CA CYS A 335 98.526 38.073 9.670 1.00 35.53 C +ATOM 4732 HA CYS A 335 99.273 38.316 8.914 1.00 0.00 H +ATOM 4733 C CYS A 335 98.309 39.336 10.521 1.00 36.42 C +ATOM 4734 O CYS A 335 98.514 40.446 10.034 1.00 37.21 O +ATOM 4735 CB CYS A 335 97.208 37.679 8.994 1.00 35.18 C +ATOM 4736 HB1 CYS A 335 96.706 38.591 8.670 1.00 0.00 H +ATOM 4737 HB2 CYS A 335 96.588 37.167 9.730 1.00 0.00 H +ATOM 4738 SG CYS A 335 97.388 36.604 7.570 1.00 35.42 S +ATOM 4739 HG CYS A 335 98.005 35.432 7.956 1.00 0.00 H +ATOM 4740 N ALA A 336 97.904 39.157 11.780 1.00 36.27 N +ATOM 4741 H ALA A 336 97.789 38.186 12.133 1.00 0.00 H +ATOM 4742 CA ALA A 336 97.614 40.277 12.688 1.00 36.80 C +ATOM 4743 HA ALA A 336 97.228 41.077 12.057 1.00 0.00 H +ATOM 4744 C ALA A 336 98.852 40.861 13.391 1.00 37.51 C +ATOM 4745 O ALA A 336 98.738 41.830 14.155 1.00 37.89 O +ATOM 4746 CB ALA A 336 96.561 39.866 13.719 1.00 36.16 C +ATOM 4747 HB1 ALA A 336 95.644 39.577 13.205 1.00 0.00 H +ATOM 4748 HB2 ALA A 336 96.934 39.023 14.301 1.00 0.00 H +ATOM 4749 HB3 ALA A 336 96.358 40.706 14.383 1.00 0.00 H +ATOM 4750 N HIS A 337 100.019 40.273 13.127 1.00 37.00 N +ATOM 4751 H HIS A 337 100.034 39.477 12.458 1.00 0.00 H +ATOM 4752 CA HIS A 337 101.282 40.698 13.737 1.00 36.98 C +ATOM 4753 HA HIS A 337 101.118 40.703 14.815 1.00 0.00 H +ATOM 4754 C HIS A 337 101.696 42.117 13.344 1.00 37.35 C +ATOM 4755 O HIS A 337 101.447 42.549 12.220 1.00 37.37 O +ATOM 4756 CB HIS A 337 102.400 39.714 13.374 1.00 36.24 C +ATOM 4757 HB1 HIS A 337 102.013 38.701 13.479 1.00 0.00 H +ATOM 4758 HB2 HIS A 337 102.685 39.886 12.336 1.00 0.00 H +ATOM 4759 CG HIS A 337 103.624 39.842 14.227 1.00 35.62 C +ATOM 4760 ND1 HIS A 337 104.689 40.649 13.886 1.00 35.35 N +ATOM 4761 CD2 HIS A 337 103.960 39.249 15.397 1.00 33.98 C +ATOM 4762 HD2 HIS A 337 103.353 38.541 15.962 1.00 0.00 H +ATOM 4763 CE1 HIS A 337 105.626 40.550 14.811 1.00 36.60 C +ATOM 4764 HE1 HIS A 337 106.581 41.075 14.810 1.00 0.00 H +ATOM 4765 NE2 HIS A 337 105.209 39.706 15.739 1.00 34.57 N +ATOM 4766 N SER A 338 102.348 42.808 14.284 1.00 37.46 N +ATOM 4767 H SER A 338 102.515 42.337 15.196 1.00 0.00 H +ATOM 4768 CA SER A 338 102.848 44.184 14.130 1.00 38.17 C +ATOM 4769 HA SER A 338 101.948 44.791 14.031 1.00 0.00 H +ATOM 4770 C SER A 338 103.702 44.416 12.892 1.00 37.75 C +ATOM 4771 O SER A 338 103.764 45.536 12.387 1.00 38.22 O +ATOM 4772 CB SER A 338 103.692 44.588 15.350 1.00 38.73 C +ATOM 4773 HB1 SER A 338 103.839 45.668 15.337 1.00 0.00 H +ATOM 4774 HB2 SER A 338 104.660 44.090 15.291 1.00 0.00 H +ATOM 4775 OG SER A 338 103.062 44.225 16.565 1.00 44.86 O +ATOM 4776 HG SER A 338 102.931 43.244 16.587 1.00 0.00 H +ATOM 4777 N PHE A 339 104.388 43.369 12.433 1.00 36.95 N +ATOM 4778 H PHE A 339 104.305 42.460 12.932 1.00 0.00 H +ATOM 4779 CA PHE A 339 105.256 43.446 11.252 1.00 36.23 C +ATOM 4780 HA PHE A 339 105.978 44.245 11.421 1.00 0.00 H +ATOM 4781 C PHE A 339 104.483 43.814 9.980 1.00 36.34 C +ATOM 4782 O PHE A 339 105.034 44.424 9.064 1.00 36.34 O +ATOM 4783 CB PHE A 339 105.991 42.116 11.070 1.00 35.32 C +ATOM 4784 HB1 PHE A 339 106.617 41.949 11.947 1.00 0.00 H +ATOM 4785 HB2 PHE A 339 105.247 41.322 11.000 1.00 0.00 H +ATOM 4786 CG PHE A 339 106.868 42.050 9.846 1.00 33.62 C +ATOM 4787 CD1 PHE A 339 108.005 42.846 9.738 1.00 31.74 C +ATOM 4788 HD1 PHE A 339 108.258 43.537 10.542 1.00 0.00 H +ATOM 4789 CD2 PHE A 339 106.574 41.159 8.817 1.00 32.47 C +ATOM 4790 HD2 PHE A 339 105.694 40.520 8.894 1.00 0.00 H +ATOM 4791 CE1 PHE A 339 108.821 42.770 8.617 1.00 30.75 C +ATOM 4792 HE1 PHE A 339 109.703 43.406 8.540 1.00 0.00 H +ATOM 4793 CE2 PHE A 339 107.386 41.074 7.696 1.00 31.25 C +ATOM 4794 HE2 PHE A 339 107.142 40.374 6.897 1.00 0.00 H +ATOM 4795 CZ PHE A 339 108.511 41.882 7.593 1.00 32.31 C +ATOM 4796 HZ PHE A 339 109.149 41.820 6.712 1.00 0.00 H +ATOM 4797 N PHE A 340 103.207 43.443 9.938 1.00 36.66 N +ATOM 4798 H PHE A 340 102.794 42.953 10.757 1.00 0.00 H +ATOM 4799 CA PHE A 340 102.373 43.706 8.772 1.00 37.86 C +ATOM 4800 HA PHE A 340 103.044 43.830 7.922 1.00 0.00 H +ATOM 4801 C PHE A 340 101.584 45.016 8.890 1.00 39.07 C +ATOM 4802 O PHE A 340 100.721 45.294 8.054 1.00 39.14 O +ATOM 4803 CB PHE A 340 101.443 42.515 8.488 1.00 36.72 C +ATOM 4804 HB1 PHE A 340 100.798 42.368 9.354 1.00 0.00 H +ATOM 4805 HB2 PHE A 340 100.832 42.756 7.618 1.00 0.00 H +ATOM 4806 CG PHE A 340 102.173 41.226 8.214 1.00 33.95 C +ATOM 4807 CD1 PHE A 340 103.009 41.102 7.109 1.00 32.76 C +ATOM 4808 HD1 PHE A 340 103.134 41.947 6.431 1.00 0.00 H +ATOM 4809 CD2 PHE A 340 102.023 40.137 9.064 1.00 32.09 C +ATOM 4810 HD2 PHE A 340 101.375 40.221 9.937 1.00 0.00 H +ATOM 4811 CE1 PHE A 340 103.692 39.906 6.856 1.00 34.29 C +ATOM 4812 HE1 PHE A 340 104.352 39.825 5.992 1.00 0.00 H +ATOM 4813 CE2 PHE A 340 102.690 38.940 8.815 1.00 32.43 C +ATOM 4814 HE2 PHE A 340 102.557 38.093 9.488 1.00 0.00 H +ATOM 4815 CZ PHE A 340 103.526 38.823 7.709 1.00 33.17 C +ATOM 4816 HZ PHE A 340 104.048 37.886 7.513 1.00 0.00 H +ATOM 4817 N ASP A 341 101.907 45.821 9.908 1.00 39.68 N +ATOM 4818 H ASP A 341 102.667 45.526 10.554 1.00 0.00 H +ATOM 4819 CA ASP A 341 101.232 47.109 10.153 1.00 40.32 C +ATOM 4820 HA ASP A 341 100.188 46.849 10.328 1.00 0.00 H +ATOM 4821 C ASP A 341 101.254 48.057 8.958 1.00 40.28 C +ATOM 4822 O ASP A 341 100.245 48.691 8.669 1.00 40.37 O +ATOM 4823 CB ASP A 341 101.791 47.815 11.394 1.00 40.40 C +ATOM 4824 HB1 ASP A 341 102.865 47.636 11.442 1.00 0.00 H +ATOM 4825 HB2 ASP A 341 101.606 48.885 11.299 1.00 0.00 H +ATOM 4826 CG ASP A 341 101.159 47.327 12.687 1.00 43.57 C +ATOM 4827 OD1 ASP A 341 100.362 46.362 12.654 1.00 43.38 O +ATOM 4828 OD2 ASP A 341 101.462 47.917 13.751 1.00 48.08 O +ATOM 4829 N GLU A 342 102.390 48.136 8.266 1.00 40.38 N +ATOM 4830 H GLU A 342 103.216 47.597 8.596 1.00 0.00 H +ATOM 4831 CA GLU A 342 102.519 48.954 7.057 1.00 41.80 C +ATOM 4832 HA GLU A 342 102.309 49.976 7.371 1.00 0.00 H +ATOM 4833 C GLU A 342 101.495 48.600 5.965 1.00 43.26 C +ATOM 4834 O GLU A 342 101.030 49.483 5.237 1.00 43.97 O +ATOM 4835 CB GLU A 342 103.938 48.875 6.485 1.00 41.45 C +ATOM 4836 HB1 GLU A 342 104.645 49.120 7.278 1.00 0.00 H +ATOM 4837 HB2 GLU A 342 104.117 47.856 6.143 1.00 0.00 H +ATOM 4838 CG GLU A 342 104.172 49.830 5.312 1.00 42.49 C +ATOM 4839 HG1 GLU A 342 103.430 49.617 4.543 1.00 0.00 H +ATOM 4840 HG2 GLU A 342 104.040 50.851 5.669 1.00 0.00 H +ATOM 4841 CD GLU A 342 105.552 49.717 4.689 1.00 42.65 C +ATOM 4842 OE1 GLU A 342 106.349 48.850 5.108 1.00 45.10 O +ATOM 4843 OE2 GLU A 342 105.842 50.507 3.765 1.00 46.63 O +ATOM 4844 N LEU A 343 101.153 47.316 5.858 1.00 43.25 N +ATOM 4845 H LEU A 343 101.597 46.624 6.495 1.00 0.00 H +ATOM 4846 CA LEU A 343 100.174 46.846 4.875 1.00 43.78 C +ATOM 4847 HA LEU A 343 100.482 47.251 3.911 1.00 0.00 H +ATOM 4848 C LEU A 343 98.760 47.367 5.156 1.00 44.83 C +ATOM 4849 O LEU A 343 97.940 47.484 4.240 1.00 44.67 O +ATOM 4850 CB LEU A 343 100.170 45.313 4.797 1.00 43.01 C +ATOM 4851 HB1 LEU A 343 99.825 44.942 5.762 1.00 0.00 H +ATOM 4852 HB2 LEU A 343 99.456 45.031 4.024 1.00 0.00 H +ATOM 4853 CG LEU A 343 101.489 44.597 4.480 1.00 40.97 C +ATOM 4854 HG LEU A 343 102.124 44.669 5.363 1.00 0.00 H +ATOM 4855 CD1 LEU A 343 101.212 43.135 4.162 1.00 40.58 C +ATOM 4856 1HD1 LEU A 343 100.739 42.661 5.022 1.00 0.00 H +ATOM 4857 2HD1 LEU A 343 100.548 43.071 3.300 1.00 0.00 H +ATOM 4858 3HD1 LEU A 343 102.151 42.629 3.937 1.00 0.00 H +ATOM 4859 CD2 LEU A 343 102.253 45.257 3.339 1.00 37.85 C +ATOM 4860 1HD2 LEU A 343 101.640 45.245 2.438 1.00 0.00 H +ATOM 4861 2HD2 LEU A 343 102.486 46.287 3.608 1.00 0.00 H +ATOM 4862 3HD2 LEU A 343 103.178 44.709 3.158 1.00 0.00 H +ATOM 4863 N ARG A 344 98.490 47.677 6.421 1.00 45.59 N +ATOM 4864 H ARG A 344 99.235 47.553 7.136 1.00 0.00 H +ATOM 4865 CA ARG A 344 97.189 48.185 6.845 1.00 46.60 C +ATOM 4866 HA ARG A 344 96.449 47.838 6.124 1.00 0.00 H +ATOM 4867 C ARG A 344 97.132 49.721 6.831 1.00 49.11 C +ATOM 4868 O ARG A 344 96.128 50.312 7.232 1.00 49.42 O +ATOM 4869 CB ARG A 344 96.829 47.632 8.229 1.00 46.29 C +ATOM 4870 HB1 ARG A 344 97.657 47.837 8.907 1.00 0.00 H +ATOM 4871 HB2 ARG A 344 95.935 48.146 8.583 1.00 0.00 H +ATOM 4872 CG ARG A 344 96.557 46.128 8.241 1.00 43.63 C +ATOM 4873 HG1 ARG A 344 95.757 45.911 7.533 1.00 0.00 H +ATOM 4874 HG2 ARG A 344 97.463 45.606 7.935 1.00 0.00 H +ATOM 4875 CD ARG A 344 96.142 45.623 9.618 1.00 45.50 C +ATOM 4876 HD1 ARG A 344 95.564 44.707 9.491 1.00 0.00 H +ATOM 4877 HD2 ARG A 344 95.519 46.382 10.091 1.00 0.00 H +ATOM 4878 NE ARG A 344 97.278 45.338 10.500 1.00 44.29 N +ATOM 4879 HE ARG A 344 97.576 46.089 11.155 1.00 0.00 H +ATOM 4880 CZ ARG A 344 97.960 44.191 10.528 1.00 44.52 C +ATOM 4881 NH1 ARG A 344 97.654 43.193 9.707 1.00 40.59 N +ATOM 4882 1HH1 ARG A 344 96.873 43.298 9.029 1.00 0.00 H +ATOM 4883 2HH1 ARG A 344 98.196 42.306 9.742 1.00 0.00 H +ATOM 4884 NH2 ARG A 344 98.968 44.045 11.380 1.00 45.90 N +ATOM 4885 1HH2 ARG A 344 99.223 44.823 12.022 1.00 0.00 H +ATOM 4886 2HH2 ARG A 344 99.502 43.153 11.405 1.00 0.00 H +ATOM 4887 N ASP A 345 98.210 50.350 6.360 1.00 51.31 N +ATOM 4888 H ASP A 345 99.026 49.777 6.063 1.00 0.00 H +ATOM 4889 CA ASP A 345 98.303 51.805 6.240 1.00 54.12 C +ATOM 4890 HA ASP A 345 97.779 52.265 7.078 1.00 0.00 H +ATOM 4891 C ASP A 345 97.627 52.280 4.947 1.00 55.56 C +ATOM 4892 O ASP A 345 97.987 51.827 3.860 1.00 55.80 O +ATOM 4893 CB ASP A 345 99.778 52.249 6.297 1.00 55.20 C +ATOM 4894 HB1 ASP A 345 100.128 52.156 7.325 1.00 0.00 H +ATOM 4895 HB2 ASP A 345 100.363 51.591 5.655 1.00 0.00 H +ATOM 4896 CG ASP A 345 99.994 53.691 5.839 1.00 59.97 C +ATOM 4897 OD1 ASP A 345 99.240 54.596 6.260 1.00 63.70 O +ATOM 4898 OD2 ASP A 345 100.936 53.922 5.052 1.00 64.79 O +ATOM 4899 N PRO A 346 96.638 53.192 5.066 1.00 56.72 N +ATOM 4900 CA PRO A 346 95.877 53.723 3.925 1.00 57.19 C +ATOM 4901 HA PRO A 346 95.228 52.950 3.514 1.00 0.00 H +ATOM 4902 C PRO A 346 96.733 54.168 2.734 1.00 57.69 C +ATOM 4903 O PRO A 346 96.316 54.001 1.585 1.00 57.58 O +ATOM 4904 CB PRO A 346 95.160 54.941 4.516 1.00 57.33 C +ATOM 4905 HB1 PRO A 346 95.750 55.845 4.361 1.00 0.00 H +ATOM 4906 HB2 PRO A 346 94.178 55.066 4.059 1.00 0.00 H +ATOM 4907 CG PRO A 346 95.027 54.647 5.964 1.00 58.65 C +ATOM 4908 HG1 PRO A 346 95.061 55.573 6.537 1.00 0.00 H +ATOM 4909 HG2 PRO A 346 94.083 54.136 6.156 1.00 0.00 H +ATOM 4910 CD PRO A 346 96.179 53.761 6.350 1.00 57.00 C +ATOM 4911 HD1 PRO A 346 95.852 52.973 7.028 1.00 0.00 H +ATOM 4912 HD2 PRO A 346 96.972 54.340 6.823 1.00 0.00 H +ATOM 4913 N ASN A 347 97.913 54.721 3.011 1.00 58.12 N +ATOM 4914 H ASN A 347 98.256 54.708 3.993 1.00 0.00 H +ATOM 4915 CA ASN A 347 98.742 55.346 1.980 1.00 59.01 C +ATOM 4916 HA ASN A 347 98.065 55.568 1.155 1.00 0.00 H +ATOM 4917 C ASN A 347 99.823 54.435 1.384 1.00 59.17 C +ATOM 4918 O ASN A 347 100.648 54.891 0.583 1.00 59.07 O +ATOM 4919 CB ASN A 347 99.375 56.641 2.523 1.00 59.63 C +ATOM 4920 HB1 ASN A 347 100.204 56.375 3.179 1.00 0.00 H +ATOM 4921 HB2 ASN A 347 99.751 57.224 1.683 1.00 0.00 H +ATOM 4922 CG ASN A 347 98.381 57.502 3.312 1.00 62.40 C +ATOM 4923 OD1 ASN A 347 97.243 57.722 2.881 1.00 61.61 O +ATOM 4924 ND2 ASN A 347 98.811 57.983 4.477 1.00 61.88 N +ATOM 4925 1HD2 ASN A 347 98.181 58.568 5.062 1.00 0.00 H +ATOM 4926 2HD2 ASN A 347 99.777 57.773 4.802 1.00 0.00 H +ATOM 4927 N VAL A 348 99.810 53.156 1.766 1.00 59.04 N +ATOM 4928 H VAL A 348 99.054 52.827 2.400 1.00 0.00 H +ATOM 4929 CA VAL A 348 100.831 52.197 1.319 1.00 58.80 C +ATOM 4930 HA VAL A 348 101.800 52.638 1.555 1.00 0.00 H +ATOM 4931 C VAL A 348 100.800 51.990 -0.205 1.00 58.89 C +ATOM 4932 O VAL A 348 99.730 51.942 -0.817 1.00 58.74 O +ATOM 4933 CB VAL A 348 100.757 50.836 2.108 1.00 58.60 C +ATOM 4934 HB VAL A 348 100.655 51.087 3.164 1.00 0.00 H +ATOM 4935 CG1 VAL A 348 99.528 50.007 1.716 1.00 57.17 C +ATOM 4936 1HG1 VAL A 348 98.624 50.575 1.933 1.00 0.00 H +ATOM 4937 2HG1 VAL A 348 99.569 49.780 0.651 1.00 0.00 H +ATOM 4938 3HG1 VAL A 348 99.521 49.078 2.286 1.00 0.00 H +ATOM 4939 CG2 VAL A 348 102.035 50.027 1.928 1.00 57.49 C +ATOM 4940 1HG2 VAL A 348 102.180 49.810 0.870 1.00 0.00 H +ATOM 4941 2HG2 VAL A 348 102.883 50.601 2.302 1.00 0.00 H +ATOM 4942 3HG2 VAL A 348 101.954 49.093 2.484 1.00 0.00 H +ATOM 4943 N LYS A 349 101.985 51.898 -0.805 1.00 59.28 N +ATOM 4944 H LYS A 349 102.846 51.982 -0.228 1.00 0.00 H +ATOM 4945 CA LYS A 349 102.120 51.684 -2.242 1.00 60.03 C +ATOM 4946 HA LYS A 349 101.185 51.261 -2.609 1.00 0.00 H +ATOM 4947 C LYS A 349 103.264 50.727 -2.522 1.00 59.79 C +ATOM 4948 O LYS A 349 104.202 50.624 -1.730 1.00 60.14 O +ATOM 4949 CB LYS A 349 102.394 53.011 -2.965 1.00 60.73 C +ATOM 4950 HB1 LYS A 349 103.266 53.472 -2.501 1.00 0.00 H +ATOM 4951 HB2 LYS A 349 102.617 52.785 -4.008 1.00 0.00 H +ATOM 4952 CG LYS A 349 101.257 54.026 -2.938 1.00 64.65 C +ATOM 4953 HG1 LYS A 349 100.741 53.951 -1.981 1.00 0.00 H +ATOM 4954 HG2 LYS A 349 101.676 55.027 -3.047 1.00 0.00 H +ATOM 4955 CD LYS A 349 100.253 53.789 -4.057 1.00 69.04 C +ATOM 4956 HD1 LYS A 349 100.789 53.676 -5.000 1.00 0.00 H +ATOM 4957 HD2 LYS A 349 99.693 52.878 -3.848 1.00 0.00 H +ATOM 4958 CE LYS A 349 99.282 54.956 -4.171 1.00 72.05 C +ATOM 4959 HE1 LYS A 349 99.850 55.878 -4.295 1.00 0.00 H +ATOM 4960 HE2 LYS A 349 98.691 55.015 -3.257 1.00 0.00 H +ATOM 4961 NZ LYS A 349 98.362 54.796 -5.331 1.00 74.63 N +ATOM 4962 HZ1 LYS A 349 98.918 54.745 -6.208 1.00 0.00 H +ATOM 4963 HZ2 LYS A 349 97.811 53.921 -5.217 1.00 0.00 H +ATOM 4964 HZ3 LYS A 349 97.716 55.610 -5.375 1.00 0.00 H +ATOM 4965 N LEU A 350 103.184 50.030 -3.654 1.00 59.43 N +ATOM 4966 H LEU A 350 102.301 50.061 -4.203 1.00 0.00 H +ATOM 4967 CA LEU A 350 104.296 49.224 -4.149 1.00 59.26 C +ATOM 4968 HA LEU A 350 104.648 48.573 -3.348 1.00 0.00 H +ATOM 4969 C LEU A 350 105.425 50.154 -4.602 1.00 59.42 C +ATOM 4970 O LEU A 350 105.159 51.295 -4.980 1.00 59.65 O +ATOM 4971 CB LEU A 350 103.846 48.345 -5.326 1.00 59.04 C +ATOM 4972 HB1 LEU A 350 103.656 49.021 -6.159 1.00 0.00 H +ATOM 4973 HB2 LEU A 350 104.691 47.700 -5.568 1.00 0.00 H +ATOM 4974 CG LEU A 350 102.618 47.429 -5.223 1.00 58.90 C +ATOM 4975 HG LEU A 350 101.744 48.068 -5.100 1.00 0.00 H +ATOM 4976 CD1 LEU A 350 102.462 46.607 -6.492 1.00 57.14 C +ATOM 4977 1HD1 LEU A 350 102.336 47.276 -7.343 1.00 0.00 H +ATOM 4978 2HD1 LEU A 350 103.351 45.994 -6.638 1.00 0.00 H +ATOM 4979 3HD1 LEU A 350 101.587 45.964 -6.401 1.00 0.00 H +ATOM 4980 CD2 LEU A 350 102.693 46.516 -4.014 1.00 57.19 C +ATOM 4981 1HD2 LEU A 350 103.582 45.889 -4.088 1.00 0.00 H +ATOM 4982 2HD2 LEU A 350 102.747 47.119 -3.108 1.00 0.00 H +ATOM 4983 3HD2 LEU A 350 101.804 45.886 -3.981 1.00 0.00 H +ATOM 4984 N PRO A 351 106.688 49.680 -4.558 1.00 59.63 N +ATOM 4985 CA PRO A 351 107.814 50.462 -5.086 1.00 59.71 C +ATOM 4986 HA PRO A 351 107.938 51.392 -4.532 1.00 0.00 H +ATOM 4987 C PRO A 351 107.630 50.911 -6.538 1.00 59.87 C +ATOM 4988 O PRO A 351 108.221 51.912 -6.949 1.00 59.74 O +ATOM 4989 CB PRO A 351 108.993 49.491 -4.981 1.00 59.69 C +ATOM 4990 HB1 PRO A 351 109.109 48.922 -5.904 1.00 0.00 H +ATOM 4991 HB2 PRO A 351 109.918 50.027 -4.767 1.00 0.00 H +ATOM 4992 CG PRO A 351 108.629 48.598 -3.854 1.00 59.89 C +ATOM 4993 HG1 PRO A 351 109.152 47.645 -3.935 1.00 0.00 H +ATOM 4994 HG2 PRO A 351 108.873 49.065 -2.900 1.00 0.00 H +ATOM 4995 CD PRO A 351 107.146 48.401 -3.983 1.00 59.65 C +ATOM 4996 HD1 PRO A 351 106.688 48.223 -3.010 1.00 0.00 H +ATOM 4997 HD2 PRO A 351 106.918 47.568 -4.648 1.00 0.00 H +ATOM 4998 N ASN A 352 106.813 50.181 -7.297 1.00 60.24 N +ATOM 4999 H ASN A 352 106.364 49.337 -6.887 1.00 0.00 H +ATOM 5000 CA ASN A 352 106.527 50.530 -8.692 1.00 60.63 C +ATOM 5001 HA ASN A 352 107.410 51.063 -9.043 1.00 0.00 H +ATOM 5002 C ASN A 352 105.366 51.523 -8.879 1.00 60.56 C +ATOM 5003 O ASN A 352 104.908 51.747 -10.003 1.00 60.96 O +ATOM 5004 CB ASN A 352 106.334 49.265 -9.552 1.00 61.13 C +ATOM 5005 HB1 ASN A 352 106.251 49.566 -10.596 1.00 0.00 H +ATOM 5006 HB2 ASN A 352 107.208 48.626 -9.428 1.00 0.00 H +ATOM 5007 CG ASN A 352 105.090 48.462 -9.180 1.00 61.60 C +ATOM 5008 OD1 ASN A 352 104.227 48.919 -8.430 1.00 62.98 O +ATOM 5009 ND2 ASN A 352 104.993 47.252 -9.724 1.00 61.76 N +ATOM 5010 1HD2 ASN A 352 104.166 46.655 -9.521 1.00 0.00 H +ATOM 5011 2HD2 ASN A 352 105.744 46.903 -10.353 1.00 0.00 H +ATOM 5012 N GLY A 353 104.893 52.102 -7.775 1.00 60.06 N +ATOM 5013 H GLY A 353 105.292 51.828 -6.855 1.00 0.00 H +ATOM 5014 CA GLY A 353 103.834 53.108 -7.812 1.00 59.79 C +ATOM 5015 HA1 GLY A 353 103.986 53.793 -6.978 1.00 0.00 H +ATOM 5016 HA2 GLY A 353 103.918 53.656 -8.750 1.00 0.00 H +ATOM 5017 C GLY A 353 102.430 52.548 -7.715 1.00 60.10 C +ATOM 5018 O GLY A 353 101.549 53.181 -7.132 1.00 59.96 O +ATOM 5019 N ARG A 354 102.225 51.361 -8.289 1.00 60.40 N +ATOM 5020 H ARG A 354 103.012 50.917 -8.804 1.00 0.00 H +ATOM 5021 CA ARG A 354 100.940 50.652 -8.227 1.00 60.43 C +ATOM 5022 HA ARG A 354 100.222 51.269 -8.767 1.00 0.00 H +ATOM 5023 C ARG A 354 100.423 50.481 -6.796 1.00 59.03 C +ATOM 5024 O ARG A 354 101.199 50.463 -5.840 1.00 58.20 O +ATOM 5025 CB ARG A 354 101.060 49.272 -8.885 1.00 61.15 C +ATOM 5026 HB1 ARG A 354 102.006 48.831 -8.573 1.00 0.00 H +ATOM 5027 HB2 ARG A 354 100.237 48.655 -8.526 1.00 0.00 H +ATOM 5028 CG ARG A 354 101.020 49.272 -10.408 1.00 64.33 C +ATOM 5029 HG1 ARG A 354 99.992 49.422 -10.739 1.00 0.00 H +ATOM 5030 HG2 ARG A 354 101.643 50.084 -10.783 1.00 0.00 H +ATOM 5031 CD ARG A 354 101.538 47.945 -10.961 1.00 67.19 C +ATOM 5032 HD1 ARG A 354 101.404 47.174 -10.202 1.00 0.00 H +ATOM 5033 HD2 ARG A 354 102.599 48.051 -11.187 1.00 0.00 H +ATOM 5034 NE ARG A 354 100.838 47.532 -12.178 1.00 70.56 N +ATOM 5035 HE ARG A 354 101.268 47.780 -13.092 1.00 0.00 H +ATOM 5036 CZ ARG A 354 99.687 46.859 -12.195 1.00 73.27 C +ATOM 5037 NH1 ARG A 354 99.086 46.519 -11.060 1.00 74.73 N +ATOM 5038 1HH1 ARG A 354 99.513 46.778 -10.148 1.00 0.00 H +ATOM 5039 2HH1 ARG A 354 98.188 45.994 -11.084 1.00 0.00 H +ATOM 5040 NH2 ARG A 354 99.129 46.527 -13.351 1.00 73.71 N +ATOM 5041 1HH2 ARG A 354 99.589 46.791 -14.245 1.00 0.00 H +ATOM 5042 2HH2 ARG A 354 98.231 46.002 -13.363 1.00 0.00 H +ATOM 5043 N ASP A 355 99.104 50.368 -6.665 1.00 58.63 N +ATOM 5044 H ASP A 355 98.501 50.526 -7.498 1.00 0.00 H +ATOM 5045 CA ASP A 355 98.474 50.030 -5.392 1.00 58.24 C +ATOM 5046 HA ASP A 355 98.895 50.664 -4.612 1.00 0.00 H +ATOM 5047 C ASP A 355 98.745 48.562 -5.067 1.00 56.95 C +ATOM 5048 O ASP A 355 99.012 47.759 -5.962 1.00 56.96 O +ATOM 5049 CB ASP A 355 96.963 50.278 -5.453 1.00 59.10 C +ATOM 5050 HB1 ASP A 355 96.564 49.780 -6.337 1.00 0.00 H +ATOM 5051 HB2 ASP A 355 96.504 49.854 -4.560 1.00 0.00 H +ATOM 5052 CG ASP A 355 96.609 51.754 -5.526 1.00 61.85 C +ATOM 5053 OD1 ASP A 355 96.981 52.508 -4.602 1.00 64.16 O +ATOM 5054 OD2 ASP A 355 95.945 52.159 -6.502 1.00 64.83 O +ATOM 5055 N THR A 356 98.679 48.219 -3.787 1.00 55.69 N +ATOM 5056 H THR A 356 98.475 48.951 -3.077 1.00 0.00 H +ATOM 5057 CA THR A 356 98.884 46.843 -3.347 1.00 54.60 C +ATOM 5058 HA THR A 356 99.792 46.469 -3.821 1.00 0.00 H +ATOM 5059 C THR A 356 97.691 45.976 -3.770 1.00 53.52 C +ATOM 5060 O THR A 356 96.595 46.505 -3.982 1.00 53.22 O +ATOM 5061 CB THR A 356 99.079 46.763 -1.813 1.00 54.37 C +ATOM 5062 HB THR A 356 99.201 45.716 -1.536 1.00 0.00 H +ATOM 5063 OG1 THR A 356 97.933 47.311 -1.150 1.00 53.57 O +ATOM 5064 HG1 THR A 356 98.063 47.257 -0.170 1.00 0.00 H +ATOM 5065 CG2 THR A 356 100.325 47.534 -1.387 1.00 55.43 C +ATOM 5066 1HG2 THR A 356 100.212 48.583 -1.659 1.00 0.00 H +ATOM 5067 2HG2 THR A 356 100.452 47.449 -0.308 1.00 0.00 H +ATOM 5068 3HG2 THR A 356 101.198 47.118 -1.891 1.00 0.00 H +ATOM 5069 N PRO A 357 97.900 44.649 -3.917 1.00 52.77 N +ATOM 5070 CA PRO A 357 96.761 43.754 -4.172 1.00 51.71 C +ATOM 5071 HA PRO A 357 96.194 44.057 -5.052 1.00 0.00 H +ATOM 5072 C PRO A 357 95.756 43.761 -3.023 1.00 50.98 C +ATOM 5073 O PRO A 357 96.008 44.373 -1.987 1.00 50.78 O +ATOM 5074 CB PRO A 357 97.412 42.371 -4.306 1.00 51.44 C +ATOM 5075 HB1 PRO A 357 96.815 41.618 -3.791 1.00 0.00 H +ATOM 5076 HB2 PRO A 357 97.513 42.098 -5.356 1.00 0.00 H +ATOM 5077 CG PRO A 357 98.751 42.496 -3.671 1.00 51.59 C +ATOM 5078 HG1 PRO A 357 98.687 42.274 -2.606 1.00 0.00 H +ATOM 5079 HG2 PRO A 357 99.458 41.813 -4.141 1.00 0.00 H +ATOM 5080 CD PRO A 357 99.179 43.913 -3.882 1.00 52.45 C +ATOM 5081 HD1 PRO A 357 99.720 44.023 -4.822 1.00 0.00 H +ATOM 5082 HD2 PRO A 357 99.807 44.259 -3.061 1.00 0.00 H +ATOM 5083 N ALA A 358 94.618 43.104 -3.221 1.00 50.82 N +ATOM 5084 H ALA A 358 94.443 42.668 -4.149 1.00 0.00 H +ATOM 5085 CA ALA A 358 93.607 42.975 -2.179 1.00 50.38 C +ATOM 5086 HA ALA A 358 93.308 43.969 -1.845 1.00 0.00 H +ATOM 5087 C ALA A 358 94.186 42.211 -0.990 1.00 49.50 C +ATOM 5088 O ALA A 358 94.781 41.143 -1.159 1.00 49.38 O +ATOM 5089 CB ALA A 358 92.377 42.267 -2.724 1.00 51.11 C +ATOM 5090 HB1 ALA A 358 91.965 42.843 -3.552 1.00 0.00 H +ATOM 5091 HB2 ALA A 358 92.657 41.274 -3.075 1.00 0.00 H +ATOM 5092 HB3 ALA A 358 91.631 42.178 -1.934 1.00 0.00 H +ATOM 5093 N LEU A 359 94.022 42.778 0.204 1.00 48.32 N +ATOM 5094 H LEU A 359 93.452 43.645 0.275 1.00 0.00 H +ATOM 5095 CA LEU A 359 94.616 42.222 1.419 1.00 47.21 C +ATOM 5096 HA LEU A 359 95.013 41.245 1.144 1.00 0.00 H +ATOM 5097 C LEU A 359 93.597 42.025 2.527 1.00 47.13 C +ATOM 5098 O LEU A 359 93.876 41.328 3.507 1.00 47.14 O +ATOM 5099 CB LEU A 359 95.751 43.120 1.936 1.00 46.24 C +ATOM 5100 HB1 LEU A 359 95.306 44.080 2.198 1.00 0.00 H +ATOM 5101 HB2 LEU A 359 96.149 42.648 2.834 1.00 0.00 H +ATOM 5102 CG LEU A 359 96.942 43.413 1.016 1.00 45.78 C +ATOM 5103 HG LEU A 359 96.539 43.843 0.099 1.00 0.00 H +ATOM 5104 CD1 LEU A 359 97.883 44.430 1.651 1.00 45.82 C +ATOM 5105 1HD1 LEU A 359 97.343 45.359 1.832 1.00 0.00 H +ATOM 5106 2HD1 LEU A 359 98.258 44.036 2.596 1.00 0.00 H +ATOM 5107 3HD1 LEU A 359 98.719 44.620 0.978 1.00 0.00 H +ATOM 5108 CD2 LEU A 359 97.694 42.142 0.615 1.00 42.24 C +ATOM 5109 1HD2 LEU A 359 98.072 41.647 1.510 1.00 0.00 H +ATOM 5110 2HD2 LEU A 359 97.016 41.472 0.087 1.00 0.00 H +ATOM 5111 3HD2 LEU A 359 98.528 42.405 -0.036 1.00 0.00 H +ATOM 5112 N PHE A 360 92.419 42.628 2.368 1.00 46.61 N +ATOM 5113 H PHE A 360 92.189 43.064 1.452 1.00 0.00 H +ATOM 5114 CA PHE A 360 91.444 42.689 3.457 1.00 46.61 C +ATOM 5115 HA PHE A 360 91.871 42.094 4.264 1.00 0.00 H +ATOM 5116 C PHE A 360 90.094 42.033 3.154 1.00 47.08 C +ATOM 5117 O PHE A 360 89.188 42.073 3.985 1.00 46.71 O +ATOM 5118 CB PHE A 360 91.249 44.143 3.912 1.00 46.02 C +ATOM 5119 HB1 PHE A 360 90.617 44.650 3.183 1.00 0.00 H +ATOM 5120 HB2 PHE A 360 90.750 44.136 4.881 1.00 0.00 H +ATOM 5121 CG PHE A 360 92.535 44.916 4.045 1.00 44.57 C +ATOM 5122 CD1 PHE A 360 93.474 44.578 5.024 1.00 45.97 C +ATOM 5123 HD1 PHE A 360 93.269 43.750 5.703 1.00 0.00 H +ATOM 5124 CD2 PHE A 360 92.820 45.964 3.176 1.00 43.46 C +ATOM 5125 HD2 PHE A 360 92.103 46.227 2.398 1.00 0.00 H +ATOM 5126 CE1 PHE A 360 94.672 45.287 5.144 1.00 41.46 C +ATOM 5127 HE1 PHE A 360 95.394 45.018 5.915 1.00 0.00 H +ATOM 5128 CE2 PHE A 360 94.002 46.679 3.284 1.00 42.91 C +ATOM 5129 HE2 PHE A 360 94.205 47.505 2.602 1.00 0.00 H +ATOM 5130 CZ PHE A 360 94.936 46.338 4.273 1.00 44.22 C +ATOM 5131 HZ PHE A 360 95.868 46.896 4.359 1.00 0.00 H +ATOM 5132 N ASN A 361 89.976 41.405 1.985 1.00 48.01 N +ATOM 5133 H ASN A 361 90.783 41.408 1.329 1.00 0.00 H +ATOM 5134 CA ASN A 361 88.743 40.709 1.593 1.00 49.26 C +ATOM 5135 HA ASN A 361 87.918 41.339 1.926 1.00 0.00 H +ATOM 5136 C ASN A 361 88.541 39.362 2.305 1.00 49.77 C +ATOM 5137 O ASN A 361 88.471 38.313 1.669 1.00 50.36 O +ATOM 5138 CB ASN A 361 88.660 40.560 0.058 1.00 49.30 C +ATOM 5139 HB1 ASN A 361 87.795 39.943 -0.184 1.00 0.00 H +ATOM 5140 HB2 ASN A 361 88.533 41.550 -0.380 1.00 0.00 H +ATOM 5141 CG ASN A 361 89.908 39.912 -0.553 1.00 52.59 C +ATOM 5142 OD1 ASN A 361 90.925 39.727 0.115 1.00 54.58 O +ATOM 5143 ND2 ASN A 361 89.826 39.569 -1.837 1.00 52.97 N +ATOM 5144 1HD2 ASN A 361 90.640 39.128 -2.310 1.00 0.00 H +ATOM 5145 2HD2 ASN A 361 88.948 39.742 -2.367 1.00 0.00 H +ATOM 5146 N PHE A 362 88.438 39.401 3.631 1.00 50.33 N +ATOM 5147 H PHE A 362 88.429 40.324 4.110 1.00 0.00 H +ATOM 5148 CA PHE A 362 88.337 38.178 4.437 1.00 50.57 C +ATOM 5149 HA PHE A 362 89.022 37.458 3.988 1.00 0.00 H +ATOM 5150 C PHE A 362 86.938 37.563 4.404 1.00 51.48 C +ATOM 5151 O PHE A 362 85.938 38.273 4.321 1.00 51.81 O +ATOM 5152 CB PHE A 362 88.756 38.442 5.889 1.00 49.86 C +ATOM 5153 HB1 PHE A 362 88.274 39.361 6.223 1.00 0.00 H +ATOM 5154 HB2 PHE A 362 88.412 37.609 6.502 1.00 0.00 H +ATOM 5155 CG PHE A 362 90.242 38.589 6.081 1.00 48.33 C +ATOM 5156 CD1 PHE A 362 91.036 37.475 6.348 1.00 49.85 C +ATOM 5157 HD1 PHE A 362 90.576 36.489 6.415 1.00 0.00 H +ATOM 5158 CD2 PHE A 362 90.847 39.841 6.006 1.00 46.60 C +ATOM 5159 HD2 PHE A 362 90.237 40.720 5.800 1.00 0.00 H +ATOM 5160 CE1 PHE A 362 92.415 37.607 6.531 1.00 49.26 C +ATOM 5161 HE1 PHE A 362 93.027 36.728 6.734 1.00 0.00 H +ATOM 5162 CE2 PHE A 362 92.219 39.987 6.190 1.00 47.30 C +ATOM 5163 HE2 PHE A 362 92.676 40.975 6.128 1.00 0.00 H +ATOM 5164 CZ PHE A 362 93.006 38.869 6.453 1.00 49.40 C +ATOM 5165 HZ PHE A 362 94.081 38.979 6.598 1.00 0.00 H +ATOM 5166 N THR A 363 86.882 36.237 4.467 1.00 52.22 N +ATOM 5167 H THR A 363 87.770 35.696 4.469 1.00 0.00 H +ATOM 5168 CA THR A 363 85.616 35.516 4.534 1.00 53.04 C +ATOM 5169 HA THR A 363 84.826 36.257 4.412 1.00 0.00 H +ATOM 5170 C THR A 363 85.470 34.819 5.881 1.00 53.47 C +ATOM 5171 O THR A 363 86.458 34.616 6.597 1.00 53.67 O +ATOM 5172 CB THR A 363 85.473 34.474 3.400 1.00 52.97 C +ATOM 5173 HB THR A 363 84.573 33.888 3.585 1.00 0.00 H +ATOM 5174 OG1 THR A 363 86.620 33.613 3.386 1.00 55.65 O +ATOM 5175 HG1 THR A 363 86.523 32.948 2.659 1.00 0.00 H +ATOM 5176 CG2 THR A 363 85.338 35.159 2.048 1.00 52.65 C +ATOM 5177 1HG2 THR A 363 86.233 35.748 1.850 1.00 0.00 H +ATOM 5178 2HG2 THR A 363 85.218 34.405 1.270 1.00 0.00 H +ATOM 5179 3HG2 THR A 363 84.466 35.813 2.059 1.00 0.00 H +ATOM 5180 N THR A 364 84.230 34.458 6.213 1.00 53.50 N +ATOM 5181 H THR A 364 83.456 34.700 5.562 1.00 0.00 H +ATOM 5182 CA THR A 364 83.900 33.739 7.445 1.00 53.51 C +ATOM 5183 HA THR A 364 84.128 34.400 8.281 1.00 0.00 H +ATOM 5184 C THR A 364 84.744 32.468 7.588 1.00 53.19 C +ATOM 5185 O THR A 364 85.201 32.137 8.687 1.00 53.54 O +ATOM 5186 CB THR A 364 82.392 33.380 7.488 1.00 53.89 C +ATOM 5187 HB THR A 364 82.210 32.587 6.762 1.00 0.00 H +ATOM 5188 OG1 THR A 364 81.613 34.538 7.157 1.00 54.37 O +ATOM 5189 HG1 THR A 364 80.651 34.306 7.185 1.00 0.00 H +ATOM 5190 CG2 THR A 364 81.982 32.868 8.871 1.00 53.86 C +ATOM 5191 1HG2 THR A 364 82.156 33.648 9.612 1.00 0.00 H +ATOM 5192 2HG2 THR A 364 80.924 32.605 8.861 1.00 0.00 H +ATOM 5193 3HG2 THR A 364 82.574 31.988 9.122 1.00 0.00 H +ATOM 5194 N GLN A 365 84.944 31.771 6.470 1.00 52.60 N +ATOM 5195 H GLN A 365 84.488 32.096 5.594 1.00 0.00 H +ATOM 5196 CA GLN A 365 85.773 30.573 6.420 1.00 52.07 C +ATOM 5197 HA GLN A 365 85.365 29.830 7.105 1.00 0.00 H +ATOM 5198 C GLN A 365 87.201 30.900 6.860 1.00 51.10 C +ATOM 5199 O GLN A 365 87.776 30.212 7.702 1.00 51.20 O +ATOM 5200 CB GLN A 365 85.763 29.984 5.000 1.00 52.37 C +ATOM 5201 HB1 GLN A 365 84.724 29.854 4.696 1.00 0.00 H +ATOM 5202 HB2 GLN A 365 86.248 30.699 4.335 1.00 0.00 H +ATOM 5203 CG GLN A 365 86.476 28.631 4.846 1.00 54.59 C +ATOM 5204 HG1 GLN A 365 86.506 28.375 3.787 1.00 0.00 H +ATOM 5205 HG2 GLN A 365 87.494 28.732 5.223 1.00 0.00 H +ATOM 5206 CD GLN A 365 85.790 27.493 5.601 1.00 55.88 C +ATOM 5207 OE1 GLN A 365 84.564 27.464 5.732 1.00 58.06 O +ATOM 5208 NE2 GLN A 365 86.583 26.545 6.089 1.00 55.35 N +ATOM 5209 1HE2 GLN A 365 86.174 25.739 6.604 1.00 0.00 H +ATOM 5210 2HE2 GLN A 365 87.612 26.609 5.956 1.00 0.00 H +ATOM 5211 N GLU A 366 87.745 31.974 6.298 1.00 50.07 N +ATOM 5212 H GLU A 366 87.167 32.530 5.635 1.00 0.00 H +ATOM 5213 CA GLU A 366 89.109 32.413 6.562 1.00 49.12 C +ATOM 5214 HA GLU A 366 89.773 31.563 6.404 1.00 0.00 H +ATOM 5215 C GLU A 366 89.309 32.865 8.014 1.00 47.49 C +ATOM 5216 O GLU A 366 90.367 32.647 8.601 1.00 46.53 O +ATOM 5217 CB GLU A 366 89.463 33.548 5.600 1.00 49.15 C +ATOM 5218 HB1 GLU A 366 88.874 33.420 4.692 1.00 0.00 H +ATOM 5219 HB2 GLU A 366 89.196 34.492 6.075 1.00 0.00 H +ATOM 5220 CG GLU A 366 90.924 33.613 5.209 1.00 49.47 C +ATOM 5221 HG1 GLU A 366 91.516 33.825 6.099 1.00 0.00 H +ATOM 5222 HG2 GLU A 366 91.221 32.648 4.798 1.00 0.00 H +ATOM 5223 CD GLU A 366 91.195 34.687 4.176 1.00 49.52 C +ATOM 5224 OE1 GLU A 366 90.235 35.154 3.517 1.00 45.83 O +ATOM 5225 OE2 GLU A 366 92.376 35.063 4.025 1.00 53.22 O +ATOM 5226 N LEU A 367 88.280 33.483 8.583 1.00 46.73 N +ATOM 5227 H LEU A 367 87.398 33.588 8.043 1.00 0.00 H +ATOM 5228 CA LEU A 367 88.343 34.019 9.938 1.00 46.03 C +ATOM 5229 HA LEU A 367 89.395 34.224 10.135 1.00 0.00 H +ATOM 5230 C LEU A 367 87.883 33.037 11.014 1.00 45.77 C +ATOM 5231 O LEU A 367 87.911 33.364 12.195 1.00 45.47 O +ATOM 5232 CB LEU A 367 87.511 35.299 10.027 1.00 46.09 C +ATOM 5233 HB1 LEU A 367 86.480 35.039 9.787 1.00 0.00 H +ATOM 5234 HB2 LEU A 367 87.565 35.656 11.055 1.00 0.00 H +ATOM 5235 CG LEU A 367 87.920 36.453 9.116 1.00 46.11 C +ATOM 5236 HG LEU A 367 88.257 36.045 8.163 1.00 0.00 H +ATOM 5237 CD1 LEU A 367 86.723 37.355 8.856 1.00 47.75 C +ATOM 5238 1HD1 LEU A 367 85.933 36.778 8.375 1.00 0.00 H +ATOM 5239 2HD1 LEU A 367 86.358 37.754 9.802 1.00 0.00 H +ATOM 5240 3HD1 LEU A 367 87.023 38.176 8.205 1.00 0.00 H +ATOM 5241 CD2 LEU A 367 89.097 37.237 9.708 1.00 44.39 C +ATOM 5242 1HD2 LEU A 367 88.810 37.644 10.678 1.00 0.00 H +ATOM 5243 2HD2 LEU A 367 89.951 36.571 9.830 1.00 0.00 H +ATOM 5244 3HD2 LEU A 367 89.364 38.052 9.035 1.00 0.00 H +ATOM 5245 N SER A 368 87.491 31.832 10.603 1.00 45.96 N +ATOM 5246 H SER A 368 87.675 31.558 9.617 1.00 0.00 H +ATOM 5247 CA SER A 368 86.812 30.876 11.481 1.00 46.31 C +ATOM 5248 HA SER A 368 85.960 31.429 11.875 1.00 0.00 H +ATOM 5249 C SER A 368 87.591 30.434 12.731 1.00 47.29 C +ATOM 5250 O SER A 368 86.979 30.077 13.744 1.00 47.00 O +ATOM 5251 CB SER A 368 86.344 29.653 10.681 1.00 46.02 C +ATOM 5252 HB1 SER A 368 85.657 29.981 9.901 1.00 0.00 H +ATOM 5253 HB2 SER A 368 85.828 28.966 11.352 1.00 0.00 H +ATOM 5254 OG SER A 368 87.437 28.979 10.081 1.00 46.22 O +ATOM 5255 HG SER A 368 87.907 29.597 9.466 1.00 0.00 H +ATOM 5256 N SER A 369 88.924 30.459 12.668 1.00 47.92 N +ATOM 5257 H SER A 369 89.388 30.762 11.788 1.00 0.00 H +ATOM 5258 CA SER A 369 89.748 30.066 13.822 1.00 48.63 C +ATOM 5259 HA SER A 369 89.283 29.167 14.227 1.00 0.00 H +ATOM 5260 C SER A 369 89.753 31.114 14.939 1.00 49.44 C +ATOM 5261 O SER A 369 90.060 30.798 16.094 1.00 49.27 O +ATOM 5262 CB SER A 369 91.183 29.733 13.399 1.00 48.17 C +ATOM 5263 HB1 SER A 369 91.155 29.017 12.578 1.00 0.00 H +ATOM 5264 HB2 SER A 369 91.710 29.293 14.245 1.00 0.00 H +ATOM 5265 OG SER A 369 91.874 30.893 12.977 1.00 47.78 O +ATOM 5266 HG SER A 369 91.402 31.295 12.205 1.00 0.00 H +ATOM 5267 N ASN A 370 89.418 32.353 14.583 1.00 50.52 N +ATOM 5268 H ASN A 370 89.193 32.541 13.585 1.00 0.00 H +ATOM 5269 CA ASN A 370 89.354 33.460 15.537 1.00 52.34 C +ATOM 5270 HA ASN A 370 88.841 33.111 16.433 1.00 0.00 H +ATOM 5271 C ASN A 370 88.553 34.630 14.953 1.00 53.72 C +ATOM 5272 O ASN A 370 89.130 35.659 14.585 1.00 53.61 O +ATOM 5273 CB ASN A 370 90.768 33.911 15.944 1.00 52.43 C +ATOM 5274 HB1 ASN A 370 91.393 33.026 16.068 1.00 0.00 H +ATOM 5275 HB2 ASN A 370 91.176 34.534 15.149 1.00 0.00 H +ATOM 5276 CG ASN A 370 90.789 34.710 17.250 1.00 54.41 C +ATOM 5277 OD1 ASN A 370 89.786 35.305 17.656 1.00 54.11 O +ATOM 5278 ND2 ASN A 370 91.946 34.727 17.908 1.00 52.35 N +ATOM 5279 1HD2 ASN A 370 92.029 35.256 18.800 1.00 0.00 H +ATOM 5280 2HD2 ASN A 370 92.767 34.212 17.530 1.00 0.00 H +ATOM 5281 N PRO A 371 87.215 34.470 14.861 1.00 55.18 N +ATOM 5282 CA PRO A 371 86.350 35.471 14.224 1.00 56.40 C +ATOM 5283 HA PRO A 371 86.589 35.550 13.163 1.00 0.00 H +ATOM 5284 C PRO A 371 86.538 36.926 14.688 1.00 57.57 C +ATOM 5285 O PRO A 371 86.532 37.820 13.840 1.00 57.96 O +ATOM 5286 CB PRO A 371 84.937 34.959 14.529 1.00 56.61 C +ATOM 5287 HB1 PRO A 371 84.565 35.381 15.463 1.00 0.00 H +ATOM 5288 HB2 PRO A 371 84.251 35.209 13.720 1.00 0.00 H +ATOM 5289 CG PRO A 371 85.106 33.485 14.644 1.00 55.75 C +ATOM 5290 HG1 PRO A 371 84.302 33.050 15.238 1.00 0.00 H +ATOM 5291 HG2 PRO A 371 85.120 33.021 13.658 1.00 0.00 H +ATOM 5292 CD PRO A 371 86.433 33.309 15.334 1.00 55.39 C +ATOM 5293 HD1 PRO A 371 86.906 32.372 15.039 1.00 0.00 H +ATOM 5294 HD2 PRO A 371 86.317 33.331 16.418 1.00 0.00 H +ATOM 5295 N PRO A 372 86.693 37.176 16.009 1.00 58.54 N +ATOM 5296 CA PRO A 372 86.932 38.559 16.448 1.00 58.91 C +ATOM 5297 HA PRO A 372 86.115 39.193 16.104 1.00 0.00 H +ATOM 5298 C PRO A 372 88.147 39.285 15.849 1.00 58.81 C +ATOM 5299 O PRO A 372 88.090 40.507 15.704 1.00 59.12 O +ATOM 5300 CB PRO A 372 87.074 38.420 17.968 1.00 59.09 C +ATOM 5301 HB1 PRO A 372 88.118 38.281 18.248 1.00 0.00 H +ATOM 5302 HB2 PRO A 372 86.677 39.299 18.476 1.00 0.00 H +ATOM 5303 CG PRO A 372 86.274 37.214 18.297 1.00 59.14 C +ATOM 5304 HG1 PRO A 372 86.578 36.793 19.255 1.00 0.00 H +ATOM 5305 HG2 PRO A 372 85.210 37.447 18.326 1.00 0.00 H +ATOM 5306 CD PRO A 372 86.588 36.272 17.171 1.00 59.12 C +ATOM 5307 HD1 PRO A 372 85.788 35.545 17.032 1.00 0.00 H +ATOM 5308 HD2 PRO A 372 87.527 35.748 17.347 1.00 0.00 H +ATOM 5309 N LEU A 373 89.214 38.561 15.495 1.00 58.68 N +ATOM 5310 H LEU A 373 89.194 37.532 15.645 1.00 0.00 H +ATOM 5311 CA LEU A 373 90.423 39.172 14.897 1.00 58.41 C +ATOM 5312 HA LEU A 373 90.789 39.859 15.660 1.00 0.00 H +ATOM 5313 C LEU A 373 90.154 40.012 13.634 1.00 58.58 C +ATOM 5314 O LEU A 373 91.030 40.757 13.176 1.00 58.04 O +ATOM 5315 CB LEU A 373 91.487 38.111 14.583 1.00 58.35 C +ATOM 5316 HB1 LEU A 373 90.946 37.200 14.327 1.00 0.00 H +ATOM 5317 HB2 LEU A 373 92.028 38.468 13.707 1.00 0.00 H +ATOM 5318 CG LEU A 373 92.550 37.709 15.615 1.00 59.91 C +ATOM 5319 HG LEU A 373 92.020 37.413 16.521 1.00 0.00 H +ATOM 5320 CD1 LEU A 373 93.371 36.529 15.103 1.00 57.38 C +ATOM 5321 1HD1 LEU A 373 92.712 35.680 14.923 1.00 0.00 H +ATOM 5322 2HD1 LEU A 373 93.867 36.809 14.173 1.00 0.00 H +ATOM 5323 3HD1 LEU A 373 94.119 36.258 15.848 1.00 0.00 H +ATOM 5324 CD2 LEU A 373 93.470 38.873 15.988 1.00 60.36 C +ATOM 5325 1HD2 LEU A 373 93.984 39.229 15.095 1.00 0.00 H +ATOM 5326 2HD2 LEU A 373 92.876 39.682 16.413 1.00 0.00 H +ATOM 5327 3HD2 LEU A 373 94.203 38.535 16.721 1.00 0.00 H +ATOM 5328 N ALA A 374 88.942 39.883 13.091 1.00 58.88 N +ATOM 5329 H ALA A 374 88.257 39.258 13.562 1.00 0.00 H +ATOM 5330 CA ALA A 374 88.522 40.573 11.868 1.00 59.31 C +ATOM 5331 HA ALA A 374 89.253 40.307 11.104 1.00 0.00 H +ATOM 5332 C ALA A 374 88.555 42.094 11.976 1.00 59.83 C +ATOM 5333 O ALA A 374 88.788 42.785 10.984 1.00 60.00 O +ATOM 5334 CB ALA A 374 87.131 40.104 11.448 1.00 59.10 C +ATOM 5335 HB1 ALA A 374 87.152 39.030 11.263 1.00 0.00 H +ATOM 5336 HB2 ALA A 374 86.419 40.323 12.244 1.00 0.00 H +ATOM 5337 HB3 ALA A 374 86.833 40.625 10.538 1.00 0.00 H +ATOM 5338 N THR A 375 88.322 42.611 13.178 1.00 60.64 N +ATOM 5339 H THR A 375 88.131 41.970 13.975 1.00 0.00 H +ATOM 5340 CA THR A 375 88.327 44.059 13.414 1.00 60.95 C +ATOM 5341 HA THR A 375 87.803 44.501 12.567 1.00 0.00 H +ATOM 5342 C THR A 375 89.746 44.638 13.449 1.00 60.49 C +ATOM 5343 O THR A 375 89.941 45.831 13.214 1.00 60.96 O +ATOM 5344 CB THR A 375 87.571 44.437 14.706 1.00 61.26 C +ATOM 5345 HB THR A 375 87.683 45.508 14.873 1.00 0.00 H +ATOM 5346 OG1 THR A 375 88.125 43.716 15.816 1.00 61.65 O +ATOM 5347 HG1 THR A 375 88.035 42.743 15.654 1.00 0.00 H +ATOM 5348 CG2 THR A 375 86.078 44.125 14.576 1.00 61.15 C +ATOM 5349 1HG2 THR A 375 85.944 43.055 14.414 1.00 0.00 H +ATOM 5350 2HG2 THR A 375 85.565 44.422 15.491 1.00 0.00 H +ATOM 5351 3HG2 THR A 375 85.665 44.676 13.731 1.00 0.00 H +ATOM 5352 N ILE A 376 90.724 43.786 13.742 1.00 59.83 N +ATOM 5353 H ILE A 376 90.475 42.815 14.020 1.00 0.00 H +ATOM 5354 CA ILE A 376 92.139 44.161 13.688 1.00 59.14 C +ATOM 5355 HA ILE A 376 92.223 45.222 13.925 1.00 0.00 H +ATOM 5356 C ILE A 376 92.696 43.938 12.277 1.00 58.37 C +ATOM 5357 O ILE A 376 93.441 44.774 11.754 1.00 58.47 O +ATOM 5358 CB ILE A 376 92.961 43.382 14.743 1.00 59.32 C +ATOM 5359 HB ILE A 376 92.799 42.315 14.590 1.00 0.00 H +ATOM 5360 CG1 ILE A 376 92.488 43.764 16.149 1.00 59.85 C +ATOM 5361 1HG1 ILE A 376 93.040 44.649 16.466 1.00 0.00 H +ATOM 5362 2HG1 ILE A 376 91.425 43.999 16.099 1.00 0.00 H +ATOM 5363 CG2 ILE A 376 94.471 43.645 14.583 1.00 59.09 C +ATOM 5364 1HG2 ILE A 376 94.791 43.328 13.590 1.00 0.00 H +ATOM 5365 2HG2 ILE A 376 94.668 44.710 14.706 1.00 0.00 H +ATOM 5366 3HG2 ILE A 376 95.019 43.083 15.339 1.00 0.00 H +ATOM 5367 CD1 ILE A 376 92.687 42.682 17.192 1.00 62.64 C +ATOM 5368 1HD1 ILE A 376 92.131 41.791 16.900 1.00 0.00 H +ATOM 5369 2HD1 ILE A 376 93.748 42.442 17.267 1.00 0.00 H +ATOM 5370 3HD1 ILE A 376 92.325 43.038 18.156 1.00 0.00 H +ATOM 5371 N LEU A 377 92.309 42.822 11.665 1.00 57.41 N +ATOM 5372 H LEU A 377 91.662 42.178 12.163 1.00 0.00 H +ATOM 5373 CA LEU A 377 92.757 42.465 10.319 1.00 57.15 C +ATOM 5374 HA LEU A 377 93.839 42.593 10.319 1.00 0.00 H +ATOM 5375 C LEU A 377 92.214 43.383 9.227 1.00 57.72 C +ATOM 5376 O LEU A 377 92.920 43.693 8.266 1.00 57.83 O +ATOM 5377 CB LEU A 377 92.403 41.011 10.006 1.00 56.40 C +ATOM 5378 HB1 LEU A 377 91.370 40.841 10.310 1.00 0.00 H +ATOM 5379 HB2 LEU A 377 92.492 40.865 8.930 1.00 0.00 H +ATOM 5380 CG LEU A 377 93.280 39.968 10.701 1.00 54.41 C +ATOM 5381 HG LEU A 377 93.403 40.257 11.745 1.00 0.00 H +ATOM 5382 CD1 LEU A 377 92.611 38.615 10.657 1.00 51.69 C +ATOM 5383 1HD1 LEU A 377 91.649 38.670 11.166 1.00 0.00 H +ATOM 5384 2HD1 LEU A 377 92.458 38.320 9.619 1.00 0.00 H +ATOM 5385 3HD1 LEU A 377 93.245 37.881 11.155 1.00 0.00 H +ATOM 5386 CD2 LEU A 377 94.665 39.918 10.077 1.00 50.76 C +ATOM 5387 1HD2 LEU A 377 94.578 39.656 9.023 1.00 0.00 H +ATOM 5388 2HD2 LEU A 377 95.140 40.894 10.172 1.00 0.00 H +ATOM 5389 3HD2 LEU A 377 95.267 39.168 10.591 1.00 0.00 H +ATOM 5390 N ILE A 378 90.958 43.798 9.372 1.00 58.27 N +ATOM 5391 H ILE A 378 90.403 43.453 10.181 1.00 0.00 H +ATOM 5392 CA ILE A 378 90.336 44.725 8.428 1.00 59.14 C +ATOM 5393 HA ILE A 378 90.932 44.734 7.515 1.00 0.00 H +ATOM 5394 C ILE A 378 90.323 46.143 9.021 1.00 59.88 C +ATOM 5395 O ILE A 378 89.496 46.450 9.886 1.00 59.51 O +ATOM 5396 CB ILE A 378 88.909 44.265 8.019 1.00 59.10 C +ATOM 5397 HB ILE A 378 88.254 44.342 8.887 1.00 0.00 H +ATOM 5398 CG1 ILE A 378 88.928 42.796 7.568 1.00 59.22 C +ATOM 5399 1HG1 ILE A 378 89.289 42.761 6.540 1.00 0.00 H +ATOM 5400 2HG1 ILE A 378 89.617 42.251 8.213 1.00 0.00 H +ATOM 5401 CG2 ILE A 378 88.344 45.175 6.924 1.00 57.00 C +ATOM 5402 1HG2 ILE A 378 88.294 46.199 7.294 1.00 0.00 H +ATOM 5403 2HG2 ILE A 378 88.993 45.135 6.049 1.00 0.00 H +ATOM 5404 3HG2 ILE A 378 87.344 44.836 6.652 1.00 0.00 H +ATOM 5405 CD1 ILE A 378 87.579 42.098 7.620 1.00 57.25 C +ATOM 5406 1HD1 ILE A 378 87.205 42.109 8.644 1.00 0.00 H +ATOM 5407 2HD1 ILE A 378 86.877 42.619 6.969 1.00 0.00 H +ATOM 5408 3HD1 ILE A 378 87.692 41.067 7.284 1.00 0.00 H +ATOM 5409 N PRO A 379 91.249 47.006 8.560 1.00 61.00 N +ATOM 5410 CA PRO A 379 91.378 48.361 9.092 1.00 62.76 C +ATOM 5411 HA PRO A 379 91.309 48.400 10.179 1.00 0.00 H +ATOM 5412 C PRO A 379 90.261 49.262 8.569 1.00 64.73 C +ATOM 5413 O PRO A 379 89.737 49.006 7.479 1.00 64.48 O +ATOM 5414 CB PRO A 379 92.736 48.819 8.554 1.00 62.49 C +ATOM 5415 HB1 PRO A 379 92.732 49.892 8.364 1.00 0.00 H +ATOM 5416 HB2 PRO A 379 93.531 48.579 9.261 1.00 0.00 H +ATOM 5417 CG PRO A 379 92.914 48.063 7.289 1.00 61.42 C +ATOM 5418 HG1 PRO A 379 92.466 48.607 6.458 1.00 0.00 H +ATOM 5419 HG2 PRO A 379 93.974 47.906 7.089 1.00 0.00 H +ATOM 5420 CD PRO A 379 92.220 46.743 7.481 1.00 60.88 C +ATOM 5421 HD1 PRO A 379 92.930 45.971 7.777 1.00 0.00 H +ATOM 5422 HD2 PRO A 379 91.711 46.436 6.567 1.00 0.00 H +ATOM 5423 N PRO A 380 89.871 50.294 9.344 1.00 66.69 N +ATOM 5424 CA PRO A 380 88.768 51.167 8.876 1.00 68.01 C +ATOM 5425 HA PRO A 380 87.849 50.581 8.897 1.00 0.00 H +ATOM 5426 C PRO A 380 88.620 51.620 7.402 1.00 69.08 C +ATOM 5427 O PRO A 380 87.485 51.709 6.935 1.00 69.29 O +ATOM 5428 CB PRO A 380 88.944 52.445 9.892 1.00 68.09 C +ATOM 5429 HB1 PRO A 380 89.794 53.078 9.637 1.00 0.00 H +ATOM 5430 HB2 PRO A 380 88.046 53.058 9.965 1.00 0.00 H +ATOM 5431 CG PRO A 380 89.197 51.556 11.189 1.00 67.77 C +ATOM 5432 HG1 PRO A 380 89.496 52.165 12.042 1.00 0.00 H +ATOM 5433 HG2 PRO A 380 88.317 50.970 11.453 1.00 0.00 H +ATOM 5434 CD PRO A 380 90.336 50.671 10.703 1.00 66.87 C +ATOM 5435 HD1 PRO A 380 90.456 49.794 11.339 1.00 0.00 H +ATOM 5436 HD2 PRO A 380 91.276 51.221 10.663 1.00 0.00 H +ATOM 5437 N HIS A 381 89.705 51.879 6.668 1.00 70.35 N +ATOM 5438 H HIS A 381 90.650 51.811 7.096 1.00 0.00 H +ATOM 5439 CA HIS A 381 89.564 52.263 5.244 1.00 71.66 C +ATOM 5440 HA HIS A 381 88.734 52.969 5.227 1.00 0.00 H +ATOM 5441 C HIS A 381 89.184 51.096 4.323 1.00 72.92 C +ATOM 5442 O HIS A 381 88.801 51.304 3.168 1.00 72.66 O +ATOM 5443 CB HIS A 381 90.824 52.952 4.712 1.00 71.47 C +ATOM 5444 HB1 HIS A 381 90.640 53.259 3.682 1.00 0.00 H +ATOM 5445 HB2 HIS A 381 91.018 53.833 5.323 1.00 0.00 H +ATOM 5446 CG HIS A 381 92.042 52.082 4.736 1.00 71.29 C +ATOM 5447 ND1 HIS A 381 92.455 51.334 3.653 1.00 70.72 N +ATOM 5448 CD2 HIS A 381 92.936 51.840 5.723 1.00 70.34 C +ATOM 5449 HD2 HIS A 381 92.920 52.261 6.728 1.00 0.00 H +ATOM 5450 CE1 HIS A 381 93.555 50.674 3.971 1.00 69.61 C +ATOM 5451 HE1 HIS A 381 94.110 50.004 3.314 1.00 0.00 H +ATOM 5452 NE2 HIS A 381 93.867 50.965 5.221 1.00 69.93 N +ATOM 5453 N ALA A 382 89.293 49.874 4.842 1.00 74.55 N +ATOM 5454 H ALA A 382 89.557 49.776 5.843 1.00 0.00 H +ATOM 5455 CA ALA A 382 89.055 48.666 4.053 1.00 76.10 C +ATOM 5456 HA ALA A 382 89.328 48.906 3.025 1.00 0.00 H +ATOM 5457 C ALA A 382 87.586 48.245 4.026 1.00 77.32 C +ATOM 5458 O ALA A 382 87.150 47.568 3.089 1.00 77.34 O +ATOM 5459 CB ALA A 382 89.920 47.531 4.556 1.00 75.96 C +ATOM 5460 HB1 ALA A 382 90.970 47.811 4.471 1.00 0.00 H +ATOM 5461 HB2 ALA A 382 89.680 47.328 5.600 1.00 0.00 H +ATOM 5462 HB3 ALA A 382 89.731 46.639 3.958 1.00 0.00 H +ATOM 5463 N ARG A 383 86.834 48.643 5.051 1.00 78.60 N +ATOM 5464 H ARG A 383 87.273 49.211 5.804 1.00 0.00 H +ATOM 5465 CA ARG A 383 85.411 48.310 5.156 1.00 80.09 C +ATOM 5466 HA ARG A 383 85.320 47.235 5.002 1.00 0.00 H +ATOM 5467 C ARG A 383 84.581 49.013 4.077 1.00 80.93 C +ATOM 5468 O ARG A 383 85.002 50.037 3.528 1.00 80.79 O +ATOM 5469 CB ARG A 383 84.872 48.662 6.545 1.00 80.37 C +ATOM 5470 HB1 ARG A 383 84.898 49.746 6.656 1.00 0.00 H +ATOM 5471 HB2 ARG A 383 83.840 48.316 6.608 1.00 0.00 H +ATOM 5472 CG ARG A 383 85.649 48.049 7.697 1.00 82.38 C +ATOM 5473 HG1 ARG A 383 85.861 47.005 7.466 1.00 0.00 H +ATOM 5474 HG2 ARG A 383 86.587 48.591 7.820 1.00 0.00 H +ATOM 5475 CD ARG A 383 84.863 48.118 8.999 1.00 84.52 C +ATOM 5476 HD1 ARG A 383 83.997 47.461 8.924 1.00 0.00 H +ATOM 5477 HD2 ARG A 383 84.527 49.143 9.155 1.00 0.00 H +ATOM 5478 NE ARG A 383 85.674 47.705 10.144 1.00 87.29 N +ATOM 5479 HE ARG A 383 86.179 48.448 10.668 1.00 0.00 H +ATOM 5480 CZ ARG A 383 85.816 46.449 10.568 1.00 88.58 C +ATOM 5481 NH1 ARG A 383 85.198 45.446 9.950 1.00 88.64 N +ATOM 5482 1HH1 ARG A 383 84.595 45.637 9.125 1.00 0.00 H +ATOM 5483 2HH1 ARG A 383 85.318 44.471 10.292 1.00 0.00 H +ATOM 5484 NH2 ARG A 383 86.582 46.195 11.620 1.00 88.53 N +ATOM 5485 1HH2 ARG A 383 87.068 46.973 12.109 1.00 0.00 H +ATOM 5486 2HH2 ARG A 383 86.697 45.217 11.956 1.00 0.00 H +ATOM 5487 N ILE A 384 83.410 48.452 3.776 1.00 81.91 N +ATOM 5488 H ILE A 384 83.140 47.567 4.251 1.00 0.00 H +ATOM 5489 CA ILE A 384 82.488 49.041 2.797 1.00 82.80 C +ATOM 5490 HA ILE A 384 83.092 49.357 1.946 1.00 0.00 H +ATOM 5491 C ILE A 384 81.785 50.283 3.361 1.00 82.82 C +ATOM 5492 O ILE A 384 81.726 50.487 4.576 1.00 82.82 O +ATOM 5493 CB ILE A 384 81.446 47.995 2.268 1.00 83.15 C +ATOM 5494 HB ILE A 384 81.955 47.036 2.167 1.00 0.00 H +ATOM 5495 CG1 ILE A 384 80.947 48.356 0.852 1.00 83.93 C +ATOM 5496 1HG1 ILE A 384 81.818 48.609 0.247 1.00 0.00 H +ATOM 5497 2HG1 ILE A 384 80.461 47.474 0.436 1.00 0.00 H +ATOM 5498 CG2 ILE A 384 80.308 47.756 3.284 1.00 83.79 C +ATOM 5499 1HG2 ILE A 384 80.728 47.380 4.217 1.00 0.00 H +ATOM 5500 2HG2 ILE A 384 79.787 48.695 3.471 1.00 0.00 H +ATOM 5501 3HG2 ILE A 384 79.608 47.025 2.879 1.00 0.00 H +ATOM 5502 CD1 ILE A 384 79.954 49.527 0.758 1.00 83.85 C +ATOM 5503 1HD1 ILE A 384 79.063 49.294 1.340 1.00 0.00 H +ATOM 5504 2HD1 ILE A 384 80.421 50.430 1.152 1.00 0.00 H +ATOM 5505 3HD1 ILE A 384 79.677 49.684 -0.285 1.00 0.00 H +TER diff --git a/UltraFlow/data/chembl/P49841/P49841_valid_pvalue.smi b/UltraFlow/data/chembl/P49841/P49841_valid_pvalue.smi new file mode 100644 index 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+Nc1nonc1-n1nnc(C(=O)NCCc2ccncc2)c1CN1CCCCC1 +Nc1nonc1-n1nnc(C(=O)NCc2ccncc2)c1CN1CCCCC1 +Nc1nonc1-n1nnc(-c2n[nH]c(-c3ccncc3)n2)c1CN1CCCC1 +Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccncc2)c1CN1CCCC1 +Nc1nonc1-n1nnc(C(=O)NCCc2ccncc2)c1CN1CCCC1 +CCN(CC)Cc1c(C(=O)NN)nnn1-c1nonc1N +CCN(CC)Cc1c(C(=O)NCCc2ccncc2)nnn1-c1nonc1N +COc1ccccc1C1=C(c2cn(CCCNS(C)(=O)=O)c3ncccc23)C(=O)NC1=O +O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1cccs1 +O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ccc(F)cc1Cl +COc1ccccc1C1=C(c2cn(CCCN)c3ncccc23)C(=O)NC1=O +CCn1cc(C2=C(c3cn(CCCO)c4ncccc34)C(=O)NC2=O)c2cccnc21 +COc1ccccc1C1=C(c2cn(CCCNC=O)c3ncccc23)C(=O)NC1=O +CN(C)CCCn1cc(C2=C(c3ccccc3Cl)C(=O)NC2=O)c2cccnc21 +COc1ccccc1C1=C(c2cn(CCCNS(N)(=O)=O)c3ncccc23)C(=O)NC1=O +COCCCn1cc(C2=C(c3ccccc3O)C(=O)NC2=O)c2cccnc21 +O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ccccn1 +O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1cccc2ccccc12 +COc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)n1 +COc1cccc(-n2ncc3c(N/N=C/c4cccc(F)c4)ncnc32)c1 +COc1cccc(-n2ncc3c(N/N=C/c4ccc(NC(C)=O)cc4)ncnc32)c1 +COc1cccc(-n2ncc3c(N/N=C/c4ccc(C(=O)NCCN(C)C)cc4)ncnc32)c1 +CCCNc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1 +CCCC(=O)Nc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1 +COc1cccc(-n2ncc3c(N/N=C/c4ccc(F)cc4)ncnc32)c1 +Cc1ccccc1-n1ncc2c(N/N=C/c3ccncc3)ncnc21 +CCN(CC)c1ccc(/C=N/Nc2ncnc3c2cnn3-c2cccc(OC)c2)cc1 +COc1cccc(-n2ncc3c(N/N=C/c4ccc(CN(C)C)cc4)ncnc32)c1 +COc1cccc(-n2ncc3c(N/N=C/c4ccc(C#N)cc4)ncnc32)c1 +COc1cccc(-n2nc(C(C)C)c3c(N/N=C/c4ccncc4)ncnc32)c1 +CCc1nn(-c2cccc(OC)c2)c2ncnc(N/N=C/c3ccncc3)c12 +CCCc1nn(-c2cccc(OC)c2)c2ncnc(N/N=C/c3ccncc3)c12 +COc1ccccc1-n1ncc2c(N/N=C/c3ccncc3)ncnc21 +COc1cccc(-n2ncc3c(N/N=C/c4ccc(NC(=O)CCN(C)C)cc4)ncnc32)c1 +C(=N/Nc1ncnc2c1cnn2-c1ccncc1)\c1ccncc1 +COc1cccc(-n2ncc3c(N/N=C/c4ccc(NS(C)(=O)=O)cc4)ncnc32)c1 +COc1cc(/C=N/Nc2ncnc3c2cnn3C(C)C)ccc1O +C=CCOc1ccc(/C=N/Nc2ncnc3c2cnn3-c2cccc(OC)c2)cc1 +Cc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1 +COc1ccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)cc1 +CCOc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1 +COc1cccc(-n2ncc3c(N/N=C/c4ccccc4F)ncnc32)c1 +CC(=O)Nc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1 +Brc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1 +COc1ccc(/C=N/Nc2ncnc3c2cnn3-c2cccc(OC)c2)cc1 +COc1cccc(-n2nc(C)c3c(N/N=C/c4ccncc4)ncnc32)c1 +C(=N/Nc1ncnc2c1cnn2-c1ccccc1)\c1ccncc1 +COc1cccc(-n2ncc3c(N/N=C/c4cccc(N)c4)ncnc32)c1 +COc1cccc(-n2ncc3c(N/N=C/c4ccc(F)c(F)c4)ncnc32)c1 +COc1cccc(-n2ncc3c(N/N=C/c4ccc(OCCN(C)C)cc4)ncnc32)c1 +C(=N/Nc1ncnc2c1cnn2-c1nccs1)\c1ccncc1 +C(=N/Nc1ncnc2c1cnn2-c1cccc(NCC2CC2)c1)\c1ccncc1 +COc1cccc(-n2ncc3c(N/N=C/c4ccc(O)cc4)ncnc32)c1 +COc1cc(/C=N/Nc2ncnc3[nH]ncc23)ccc1O +C(=N/Nc1ncnc2c1cnn2-c1cccnc1)\c1ccncc1 +CCNCc1ccc(/C=N/Nc2ncnc3c2cnn3-c2cccc(OC)c2)cc1 +COc1cccc(-n2ncc3c(N/N=C/c4ccc(S(=O)(=O)NCCN(C)C)cc4)ncnc32)c1 +COc1cccc(-n2nc(C)c3c(N/N=C(\C)c4ccncc4)ncnc32)c1 +COc1cccc(-n2ncc3c(N/N=C/c4ccccc4)ncnc32)c1 +COc1cccc(-n2ncc3c(N/N=C/c4ccc(C(=O)O)cc4)ncnc32)c1 +COc1cccc(-n2ncc3c(N/N=C/c4ccc(OCc5ccc(F)cc5)cc4)ncnc32)c1 +COc1cc(/C=N/Nc2ncnc3c2cnn3-c2ccccc2)ccc1O +FC(F)(F)Oc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1 +COc1cccc(-n2ncc3c(N/N=C/c4cccc(S(C)(=O)=O)c4)ncnc32)c1 +C(=N/Nc1ncnc2c1cnn2-c1ccccn1)\c1ccncc1 +COc1cccc(-n2ncc3c(N/N=C/c4ccc(C(=O)NCCS(C)(=O)=O)cc4)ncnc32)c1 +COc1cccc(-n2ncc3c(N/N=C(\C)c4ccncc4)ncnc32)c1 +Fc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1 +COc1cccc(/C=N/Nc2ncnc3c2cnn3-c2cccc(OC)c2)c1 +COc1cccc(-n2ncc3c(N/N=C/c4ccc(N)cc4)ncnc32)c1 +Fc1cccc(CSc2nnc(-c3ccncc3)o2)c1 +O=C(Cc1ccc(CSc2nnc(-c3ccncc3)o2)cc1)NCCc1ccccc1F +O=C(O)Cc1ccc(CSc2nnc(-c3ccncc3)o2)cc1 +O=C(O)c1cccc(CSc2nnc(-c3ccncc3)o2)c1 +O=C(O)c1ccc(CSc2nnc(-c3ccncc3)o2)cc1 +c1ccc(CCSc2nnc(-c3ccncc3)o2)cc1 +Clc1ccccc1CSc1nnc(-c2ccncc2)o1 +O=C(O)Cc1ccc(CSc2nnc(-c3ccncc3)s2)cc1 +Clc1cccc(CSc2nnc(-c3ccncc3)o2)c1 +Ic1ccc(CSc2nnc(-c3ccncc3)o2)cc1 +COC(=O)c1cccc(CSc2nnc(-c3ccncc3)o2)c1 +CCn1c(=S)n(C)s/c1=N\c1cccnc1 +Cn1sc(=O)n(-c2ccc(Cl)cc2)c1=O +CCn1sc(=O)n(CC)c1=S +CCn1sc(=O)n(Cc2ccccc2)c1=S +Cc1ccc(-n2c(=O)sn(C)c2=O)cc1 +CCn1sc(=N)n(-c2ccccc2)c1=O +CCn1c(=O)sn(C)c1=O +Cn1sc(=O)n(-c2ccc(Br)cc2)c1=O +O=c1sn(Cc2ccccc2)c(=S)n1Cc1ccccc1 +CCCn1sc(=O)n(CC)c1=O +CCOC(=O)/N=c1\sn(C(=O)OCC)c(=S)n1-c1ccccc1 +CCn1c(=O)sn(C(C)C)c1=O +CCn1c(=O)sn(C2CCCCC2)c1=O +Cn1sc(=O)n(-c2ccccc2Br)c1=O +Cn1sc(=O)n(-c2ccc(F)cc2)c1=O +Cn1sc(=O)n(-c2ccc(C(F)(F)F)cc2)c1=O +Cn1sc(=O)n(-c2cccc3ccccc23)c1=O +O=c1sn(-c2ccccc2)c(=S)n1-c1ccccc1 +CCNC(=O)/N=c1\sn(CC)c(=O)n1-c1ccccc1 +O=C1Cc2c([nH]c3ccc(Br)cc23)-c2sccc2N1 +CC(C)c1c(-c2ccc(Cl)cc2)[nH]c2nccnc12 +Cn1sc(=O)n(-c2ccccc2)c1=O +Cn1sc(=O)n(-c2cccc(Br)c2)c1=O +O=c1sn(Cc2ccccc2)c(=O)n1Cc1ccccc1 +CCn1sc(=O)n(CC)c1=O +O=C1Cc2c([nH]c3ccc(Br)cc23)-c2cccnc2N1 +COc1ccc(-n2c(=O)sn(C)c2=O)cc1 +CN1CCOCCOCCN(C)CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CC1 +CCN1CCOCCOCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CC1 +CN1CCOCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCN(C)CC1 +CCN1CCOCCN(CC)CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCOCC1 +CN1CCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCOCCOCC1 +O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCN(CCO)CCOCCn1cc2c2ccccc21 +CN1CCOCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCOCC1 +CN1CCN(C)CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CC1 +CN1CCN(C)CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCN(C)CC1 +O=C1NC(=O)c2c1c1c3ccccc3ccc1c1[nH]c3ccccc3c21 +Cc1c(C(=O)CCl)csc1C(=O)CCl +O=C1NC(=O)C2=C1c1cn(c3ncccc13)CCOCCOCCn1cc2c2cccnc21 +O=C1NC(=O)C2=C1c1cn(c3ncccc13)CCOCCOCCOCCn1cc2c2cccnc21 +O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCOCCn1cc2c2ccccc21 +O=C1NC(=O)C2=C1c1cn(c3ncccc13)CCOCCOCCOCCOCCOCCn1cc2c2cccnc21 +O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCOCCOCCOCCn1cc2c2ccccc21 +O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCOCCOCCn1cc2c2ccccc21 +O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCn1cc2c2cccnc21 +O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCn1cc2c2ccccc21 +Nc1nccc(-c2c[nH]c3cc(Br)cc(O)c23)n1 +Nc1nccc(-c2c[nH]c3cc(Br)ccc23)n1 +Nc1nccc(-c2c[nH]c3cc(Br)c(Br)cc23)n1 +C=Cn1cc(C2=C(c3nn(CCCN(C)C)c4ccccc34)C(=O)NC2=O)c2ccccc21 +CN(C)CCCn1nc(C2=C(c3cn(-c4ccccc4)c4ccccc34)C(=O)NC2=O)c2ccccc21 +CN(C)CCCn1nc(C2=C(c3cn(-c4cccs4)c4ccccc34)C(=O)NC2=O)c2ccccc21 +CN(C)CCCn1nc(C2=C(c3cn(-c4cccnc4)c4ccccc34)C(=O)NC2=O)c2ccccc21 +O=C1NC(=O)C(c2cn(-c3cccnc3)c3ccccc23)=C1c1[nH]nc2ccccc12 +CN(C)CCCn1nc(C2=C(c3cn(-c4ccc5ccccc5c4)c4ccccc34)C(=O)NC2=O)c2ccccc21 +CN(C)CCCn1nc(C2=C(c3cn(-c4cccc5ccccc45)c4ccccc34)C(=O)NC2=O)c2ccccc21 +CN(C)CCCn1nc(C2=C(c3cn(-c4cncc5ccccc45)c4ccccc34)C(=O)NC2=O)c2ccccc21 +CN(C)CCCn1nc(C2=C(c3cn(-c4cnc5ccccc5c4)c4ccccc34)C(=O)NC2=O)c2ccccc21 +CN(C)CCCn1nc(C2=C(c3cn(-c4csc5ccccc45)c4ccccc34)C(=O)NC2=O)c2ccccc21 +O=C1NC(=O)C(c2nn(CCCN3CCOCC3)c3ccccc23)=C1c1cn(-c2ccc3ccccc3c2)c2ccccc12 +O=C1NC(=O)C(c2nn(CCCN3CCCC3)c3ccccc23)=C1c1cn(-c2ccc3ccccc3c2)c2ccccc12 +CN1CCN(CCCn2nc(C3=C(c4cn(-c5ccc6ccccc6c5)c5ccccc45)C(=O)NC3=O)c3ccccc32)CC1 +CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3c(C#N)cnn23)cc1 +CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3c(Cl)cnn23)cc1 +CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3c(Br)cnn23)cc1 +CC(C)c1cnn2c(Nc3ccc(S(=O)(=O)N(C)C)cc3)cc(O[C@H]3CC[C@H](N)CC3)nc12 +CC(C)COc1cc(Nc2ccc(S(=O)(=O)N(C)C)cc2)n2ncc(C(C)C)c2n1 +CC(C)COc1cc(Nc2ccc(S(C)(=O)=O)cc2)n2ncc(C(C)C)c2n1 +CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3c(Br)cnn23)cc1Cl +N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)c4cccs4)cc3)n3ncc(Cl)c3n2)CC1 +N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)c4ccccc4)cc3)n3ncc(Br)c3n2)CC1 +CC(C)c1cnn2c(Nc3ccc(S(=O)(=O)N(C)C)cc3)cc(N[C@H]3CC[C@H](N)CC3)nc12 +COc1ccc(-c2oc3ncnc(N)c3c2-c2cccnc2)cc1 +CCCCCC(=O)Nc1ncnc2oc(-c3ccc(OC)cc3)cc12 +COc1ccc(-c2cc3c(NC(=O)CCSC)ncnc3o2)cc1 +COc1ccc(-c2cc3c(NC(=O)C(C)C)ncnc3o2)cc1 +COc1ccc(-c2cc3c(NC(=O)C4CC4)ncnc3o2)cc1 +COc1ccc(-c2cc3c(NC(=O)CC4CCCC4)ncnc3o2)cc1 +COc1ccc(-c2cc3c(NC(=O)N4CCCC4)ncnc3o2)cc1 +COc1ccc(-c2cc3c(NC(=O)c4ccco4)ncnc3o2)cc1 +O=C(Nc1ncnc2oc(-c3ccccc3)cc12)C1CC1 +O=C(Nc1ncnc2oc(-c3ccc(Cl)cc3)cc12)C1CC1 +Cc1ccc(-c2cc3c(NC(=O)C4CC4)ncnc3o2)cc1 +O=C(Nc1ncnc2oc(-c3ccc(F)cc3)cc12)C1CC1 +O=C(Nc1ncnc2oc(-c3ccc(Cl)cc3)cc12)C1CCCC1 +Cc1ccc(-c2cc3c(NC(=O)C4CCCC4)ncnc3o2)cc1 +O=C(Nc1ncnc2oc(-c3ccc(F)cc3)cc12)C1CCCC1 +CC(C)OC(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)C1 +O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCCCC1)CC2 +Cc1cc2c3c(c1)c(C1=C(c4cnc5ccccn45)C(=O)NC1=O)cn3CCN(C(=O)N1CCCCC1)C2 +NC1=NONC1N1N=NC(C(=O)N/N=C/c2ccncc2)C1CN1CCCCC1 +NC1=NONC1N1N=NC(c2n[nH]c(-c3ccncc3)n2)C1CN1CCCCC1 +CCCCNC(=O)N1Cc2n[nH]c(NC(=O)Cc3ccc(N4CCCC4)cc3)c2C1 +CCCCNC(=O)N1Cc2n[nH]c(NC(=O)[C@@H](C)c3ccc4ccccc4c3)c2C1 +NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1 +NS(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3ncnn23)cc1 +N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)c4ccccc4)cc3)n3ncnc3n2)CC1 +CS(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3ncnn23)cc1 +CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3ncnn23)cc1 +CCN(CC)c1cc(Nc2ccc(S(N)(=O)=O)cc2)n2ncnc2n1 +NS(=O)(=O)c1ccc(Nc2cc(NC3CCCCC3)nc3ncnn23)cc1 +NS(=O)(=O)c1ccc(Nc2cc(OC3CCCCC3)nc3ncnn23)cc1 +NS(=O)(=O)c1ccc(Nc2cc(OCC3CCCCC3)nc3ncnn23)cc1 +O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23 +COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(CNC(C)C(C)(C)C)cc3)s2)cc1C(=O)N1CCN(C(C)=O)CC1 +C[C@@H]1C[C@H]2CN1CCn1nc3c(cccc3c1O)-c1nc3c(cccc3nc1O)O2 +N=C1NC(=O)/C(=C/c2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)S1 +C/C(=C1/SC(=N)NC1=O)c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1 +N=C1NC(=O)/C(=C/c2ccc(-c3ccc(S(N)(=O)=O)c(Cl)c3)o2)S1 +N=C1NC(=O)/C(=C/c2ccc(-c3ccc(S(N)(=O)=O)c(C(F)(F)F)c3)o2)S1 +CN(C)CCNS(=O)(=O)c1ccc(-c2ccc(/C=C3\SC(=N)NC3=O)o2)cc1 +CNS(=O)(=O)c1ccc(-c2ccc(/C=C3\SC(=N)NC3=O)o2)cc1 +CN(C)c1cc2cc(n1)CCCn1cc(c3ccccc31)C1=C(C(=O)NC1=O)c1cn(c3ccccc13)CCC2 +CN(C)c1nc2ccc1CCCn1cc(c3ccccc31)C1=C(C(=O)NC1=O)c1cn(c3ccccc13)CC2 +CN(C)c1nc2ccc1CCCn1cc(c3ccccc31)C1=C(C(=O)NC1=O)c1cn(c3ccccc13)CCC2 +O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCCc1ccc(c(N3CCCC3)n1)CCCn1cc2c2ccccc21 +O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCCc1cc(nc(N3CCCC3)c1)CCCn1cc2c2ccccc21 +O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCCCc1ccc(c(N3CCCC3)n1)CCCCn1cc2c2ccccc21 +Cn1cc(C2=C(c3cccc(OCCN)c3)C(=O)NC2=O)c2ccccc21 +CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3nc(-c4ccc(Cl)cc4Cl)[nH]c23)cc1 +O=C(NCCc1ccccc1)c1ccc(O)c2[nH]c(-c3ccc(Cl)cc3Cl)nc12 +CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccccc4)nc23)cc1 +O=C(NCCc1ccccc1)c1ccc(O)c2[nH]c(-c3ccccc3)nc12 +O=C(NCc1ccccc1)c1ccc(O)c2[nH]c(-c3ccccc3)nc12 +Brc1cnn2c(NCc3cccnc3)cc(-c3ccccc3)nc12 +Brc1cnn2c(NCOc3cccnc3)cc(-c3ccccc3)nc12 +Fc1ccccc1-c1cc(NCOc2cccnc2)n2ncc(Br)c2n1 +Clc1ccccc1-c1cc(NCOc2cccnc2)n2ncc(Br)c2n1 +Fc1ccccc1-c1cc(NCc2ccccc2)n2ncc(Br)c2n1 +CS(=O)(=O)c1ccc(Nc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)cc1 +Fc1ccccc1-c1cc(Nc2ccccc2)n2ncc(Br)c2n1 +CNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12 +Brc1cnn2c(NCc3cccnc3)cc(-c3cccs3)nc12 +Brc1cnn2c(NCc3cccnc3)cc(-c3ccco3)nc12 +Brc1cnn2c(NCc3cccnc3)cc(C3CCNCC3)nc12 +Brc1cnn2c(NCc3cccnc3)cc(C3CCCNC3)nc12 +Brc1cnn2c(NCc3cccnc3)cc(C3CCCCC3)nc12 +CSc1cc(NCc2cccnc2)n2ncc(Br)c2n1 +COc1cc(NCc2cccnc2)n2ncc(Br)c2n1 +CNc1cc(NCc2cccnc2)n2ncc(Br)c2n1 +CCOC(=O)c1cc(NCc2cccnc2)n2ncc(Br)c2n1 +CC(O)c1cc(NCc2cccnc2)n2ncc(Br)c2n1 +Brc1cnn2c(NCc3cccnc3)cc(C3CC3)nc12 +CC(C)c1cc(NCc2cccnc2)n2ncc(Br)c2n1 +CCc1cc(NCc2cccnc2)n2ncc(Br)c2n1 +Cc1cc(NCc2cccnc2)n2ncc(Br)c2n1 +N#CCc1cnn2c(NCc3cccnc3)cc(-c3ccccc3)nc12 +CC(=O)NCCSc1cnn2c(NCc3cccnc3)cc(-c3ccccc3)nc12 +CSc1cnn2c(NCc3cccnc3)cc(-c3ccccc3)nc12 +C#Cc1cnn2c(NCc3cccnc3)cc(-c3ccccc3)nc12 +CCc1cnn2c(NCc3cccnc3)cc(-c3ccccc3)nc12 +CC(=O)Oc1cccc2c1[nH]c1c(C3=C/C4=C/C/C=C\CCCCN5CCC3[C@]3(C[C@@H]6/C=C\CCCCN6[C@@H]43)C5)nccc12 +C1=C(c2nccc3c2[nH]c2ccccc23)C2CCN3CCCC/C=C\C/C=C/1[C@@H]1N4CCCC/C=C\[C@H]4C[C@]21C3 +O=C1CCCN2[C@@H](CC1)C[C@]13CN4CCCC/C=C\CC[C@](O)(C=C(c5nccc6c5[nH]c5c(OS(=O)(=O)c7ccc(Br)cc7)cccc56)C1CC4)[C@H]23 +O=C1CCCN2[C@@H](CC1)C[C@]13CN4CCCC/C=C\CC[C@](O)(C=C(c5nccc6c5[nH]c5c(OS(=O)(=O)c7ccc(Cl)cc7)cccc56)C1CC4)[C@H]23 +CC(=O)Nc1nc(C)c(S(=O)(=O)Oc2cccc3c2[nH]c2c(C4=C[C@@]5(O)CC/C=C\CCCCN6CCC4[C@]4(C[C@@H]7CCC(=O)CCCN7[C@@H]54)C6)nccc23)s1 +O=C1CCCN2[C@@H](CC1)C[C@]13CN4CCCC/C=C\CC[C@](O)(C=C(c5nccc6c5[nH]c5ccccc56)C1CC4)[C@H]23 +CCOc1cccc2c3ccnc(C4=C[C@@]5(O)CC/C=C\CCCCN6CCC4[C@]4(C[C@@H]7/C=C\CCCCN7[C@@H]54)C6)c3n(CC)c12 +Oc1ccc2[nH]c3c(C4=C[C@@]5(O)CC/C=C\CCCCN6CCC4[C@]4(C[C@@H]7/C=C\CCCCN7[C@@H]54)C6)nccc3c2c1 +Oc1cccc2c1[nH]c1c(C3=C[C@@]4(O)CC/C=C\CCCCN5CC[C@@H]3[C@]3(CC6/C=C\CCCCN6[C@@H]43)C5)nccc12 +C1=CC2C(c3ccnc(Nc4ccccc4)n3)=CNN2C=C1 +COCCn1cc(-c2ccnc(Nc3cccc(OC)c3)n2)c2ccccc21 +COCCn1cc(-c2ccnc(Nc3ccccc3)n2)c2ccccc21 +COCCn1cc(-c2ccnc(Nc3cccc(OC)c3)n2)c2cccnc21 +COCCn1cc(-c2ccnc(Nc3ccccc3)n2)c2cccnc21 +COc1cccc(Nc2nccc(C3=C(c4ccccc4)NN4C=CC=CC34)n2)c1 +C1=CC2C(c3ccnc(Nc4ccccc4)n3)=C(c3ccccc3)NN2C=C1 +Cc1ccc(Cl)cc1Nc1nccc(C2=CNN3C=CC=CC23)n1 +COc1cccc(Nc2nccc(C3=CNN4C=CC=CC34)n2)c1 +CCCC1=C(c2nnc(C)o2)C(c2cccc(C#N)c2Br)c2c[nH]nc2N1 +CN1CCC(C2=C(C#N)[C@H](c3cccc4nonc34)c3c[nH]nc3N2)CC1 +Cc1cc(-c2cc(-c3nc4ccc(CN5CCN(C)CC5)cc4[nH]3)c(=O)[nH]n2)cc(C)c1O +O=C1NC(=S)S/C1=C\c1ccccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-] +COc1ccc(-c2ccc(/C=C3\SC(=S)NC3=O)o2)c([N+](=O)[O-])c1 +O=C1NC(=S)S/C1=C\c1ccc(O)c([N+](=O)[O-])c1 +CC(C)(C)CN1CCC(NC(=O)c2csc(NC(=O)c3ccc4cc5n(c4c3)C3(CCC3)CNC5=O)n2)CC1 +CC(=O)Nc1ccc(-c2c(-c3cccnc3)oc3ncnc(N)c23)cc1 +Nc1ncnc2oc(-c3cccnc3)c(-c3ccc(NS(=O)(=O)c4cccs4)cc3)c12 +Nc1ncnc2oc(-c3cccnc3)c(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)c12 +CS(=O)(=O)Nc1ccc(-c2c(-c3cccnc3)oc3ncnc(N)c23)cc1 +Nc1ncnc2oc(-c3cccnc3)c(-c3ccc(NC(=O)c4cccc(F)c4)cc3)c12 +O=C1Nc2ccc(S(=O)(=O)O)cc2/C1=C1/Nc2ccccc2/C1=N\O +O=C1NC(=O)c2c1c1c3ccccc3[nH]c1n1cncc21 +CC(C)c1nn(-c2c(Cl)cccc2Cl)c2nc(Cc3ccc(OCCO)cc3)[nH]c(=O)c12 +Nc1c[nH]c2ncc(-c3ccccc3)cc12 +Nc1noc2ncc(-c3ccccc3)cc12 +Cn1nc(N)c2cc(-c3ccccc3)cnc21 +CS(=O)(=O)Nc1n[nH]c2ncc(-c3ccccc3)cc12 +Nc1n[nH]c2nccc(-c3ccccc3)c12 +Nc1n[nH]c2cnc(-c3ccccc3)cc12 +Nc1n[nH]c2ncc(-c3ccccc3)cc12 +Nc1n[nH]c2nnc(-c3ccccc3)cc12 +Nc1n[nH]c2nnc(-c3ccccc3)c(-c3ccccc3)c12 +O=C(Nc1n[nH]c2cc(-c3cc(F)ccc3F)ccc12)C1CC1 +O=C(Nc1n[nH]c2cc(-c3ccsc3)ccc12)C1CC1 +O=C(Nc1n[nH]c2cc(-c3cccs3)ccc12)C1CC1 +O=C(Nc1n[nH]c2cc(-c3ccoc3)ccc12)C1CC1 +O=C(Nc1n[nH]c2cc(-c3ccc[nH]3)ccc12)C1CC1 +O=C(Nc1n[nH]c2cc(-c3cccc(F)c3)ccc12)C1CC1 +NS(=O)(=O)c1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)c1 +O=C(Nc1n[nH]c2cc(-c3ccc4[nH]ccc4c3)ccc12)C1CC1 +O=C(Nc1n[nH]c2cc(-c3ccccc3)ccc12)C1CC1 +COc1ccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3n2)cc1 +CCN1CCN(CCCC(=O)Nc2n[nH]c3nc(-c4cccc(O)c4)ccc23)CC1 +CN1CCC(C(=O)Nc2n[nH]c3nc(-c4ccc(O)cc4)c(Br)cc23)CC1 +CN1CCC(C(=O)Nc2n[nH]c3nc(-c4ccc(O)cc4)ccc23)CC1 +CN1CCC(C(=O)Nc2n[nH]c3nc(-c4ccccc4)c(Br)cc23)CC1 +N#Cc1cc2c(NC(=O)C3CC3)n[nH]c2nc1-c1ccccc1 +O=C(Nc1n[nH]c2nc(-c3ccccc3)c(Cl)cc12)C1CC1 +O=C(Nc1n[nH]c2nc(-c3ccccc3)c(-c3ccccc3)cc12)C1CC1 +Cc1cc2c(NC(=O)C3CC3)n[nH]c2nc1-c1ccc(O)cc1 +O=C(Nc1n[nH]c2nc(-c3ccc(O)cc3)c(Cl)cc12)C1CC1 +COc1ccccc1-c1ccc2c(NC(=O)C3CC3)n[nH]c2n1 +O=C(Nc1n[nH]c2nc(-c3ccccc3O)ccc12)C1CC1 +COc1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3n2)c1 +O=C(Nc1n[nH]c2nc(-c3ccc(O)c(O)c3)ccc12)C1CC1 +O=C(Nc1n[nH]c2nc(-c3ccccc3)ccc12)C1CC1 +CCCC(=O)Nc1n[nH]c2ncc(-c3cccc4ccccc34)cc12 +CCCC(=O)Nc1n[nH]c2ncc(-c3ccc4ccccc4c3)cc12 +CCCC(=O)Nc1n[nH]c2ncc(-c3ccc(-c4ccccc4)cc3)cc12 +CCCC(=O)Nc1n[nH]c2ncc(-c3ccncc3)cc12 +CCCC(=O)Nc1n[nH]c2ncc(-c3cccnc3)cc12 +CCCC(=O)Nc1n[nH]c2ncc(-c3ccccc3Cl)cc12 +CCCC(=O)Nc1n[nH]c2ncc(-c3cccc(F)c3F)cc12 +CCCC(=O)Nc1n[nH]c2ncc(-c3cccc(F)c3)cc12 +CCCC(=O)Nc1n[nH]c2ncc(-c3ccccc3F)cc12 +CCCC(=O)Nc1n[nH]c2ncccc12 +CCCC(=O)Nc1n[nH]c2ncc(B3OC(C)(C)C(C)(C)O3)cc12 +CCNC(=O)Nc1n[nH]c2ncc(-c3ccccc3)cc12 +O=C(Nc1n[nH]c2ncc(-c3ccccc3)cc12)C1CCCC1 +CC(C)C(=O)Nc1n[nH]c2ncc(-c3ccccc3)cc12 +CCCC(=O)Nc1n[nH]c2ncc(-c3ccccc3)cc12 +CCC(=O)Nc1n[nH]c2ncc(-c3ccccc3)cc12 +CC(=O)Nc1n[nH]c2ncc(-c3ccccc3)cc12 +O=C(Nc1n[nH]c2nc(-c3ccco3)c(Br)cc12)C1CCN(Cc2ccccc2)C1 +CN1CCC(CC(=O)Nc2n[nH]c3nc(-c4cccs4)c(Br)cc23)CC1 +O=C(Nc1n[nH]c2nc(-c3nccs3)c(Br)cc12)C1CCCC1 +O=C(Nc1n[nH]c2nc(-c3nccs3)c(Br)cc12)C1CC1 +O=C(Nc1n[nH]c2nc(-c3ccco3)c(Br)cc12)C1CC1 +O=C(Nc1n[nH]c2nc(-c3ccco3)ccc12)C1CC1 +O=C(Nc1n[nH]c2nc(-c3cccs3)c(Br)cc12)C1CCCC1 +O=C(Nc1n[nH]c2nc(-c3cccs3)c(Br)cc12)C1CC1 +CCN1CCN(CCCC(=O)Nc2n[nH]c3nc(-c4ccc(O)cc4)c(Br)cc23)CC1 +O=C(Nc1n[nH]c2nc(-c3ccc(O)cc3)c(-c3ccccc3)cc12)C1CC1 +O=C(Nc1n[nH]c2nc(-c3ccc(O)c(Cl)c3)ccc12)C1CC1 +O=C(Nc1n[nH]c2nc(-c3ccc(O)c(Br)c3)ccc12)C1CC1 +O=C(Nc1n[nH]c2nc(-c3ccc(O)cc3)ccc12)C1CC1 +O=C(Nc1n[nH]c2nc(-c3ccc(O)cc3)c(Br)cc12)C1CC1 +O=C(Nc1n[nH]c2nc(-c3ccccc3)c(Br)cc12)C1CC1 +CCN1CCN(CCCCC(=O)Nc2n[nH]c3nnc(-c4ccccc4)cc23)CC1 +CN1CCC(C(=O)Nc2n[nH]c3nnc(-c4ccccc4)cc23)CC1 +O=C(CCCN1CCOCC1)Nc1n[nH]c2nnc(-c3ccccc3)cc12 +CCN1CCN(CCCC(=O)Nc2n[nH]c3nnc(-c4ccccc4)cc23)CC1 +O=C(CCCN1CCCC1)Nc1n[nH]c2nnc(-c3ccccc3)cc12 +CN(C)CCCC(=O)Nc1n[nH]c2nnc(-c3ccccc3)cc12 +CCCC(=O)Nc1n[nH]c2nnc(-c3ccccc3)c(-c3ccccc3)c12 +CCCC(=O)Nc1n[nH]c2cnc(-c3ccccc3)nc12 +CCCC(=O)Nc1n[nH]c2cnc(-c3ccccc3)cc12 +CCCC(=O)Nc1n[nH]c2ccc(-c3ccccc3)cc12 +COc1ccc(C2=C(N3CCc4ccccc43)C(=O)NC2=O)cc1 +O=C1NC(=O)C(N2CCc3ccccc32)=C1c1ccc(Cl)cc1 +O=C1NC(=O)C(N2CCc3ccccc32)=C1c1cccc([N+](=O)[O-])c1 +O=C1NC(=O)C(N2CCc3ccccc32)=C1c1cccc(Cl)c1 +O=C1NC(=O)C(N2CCc3ccccc32)=C1c1ccccc1[N+](=O)[O-] +COc1ccccc1C1=C(N2CCc3ccccc32)C(=O)NC1=O +O=C1NC(=O)C(N2CCc3ccccc32)=C1c1ccccc1Cl +CN(C1=C(c2ccc(Cl)cc2)C(=O)NC1=O)c1ccccc1 +CN(C1=C(c2cccc([N+](=O)[O-])c2)C(=O)NC1=O)c1ccccc1 +CN(C1=C(c2ccccc2)C(=O)NC1=O)c1ccccc1 +CSc1ccc(NC2=C(c3ccc([N+](=O)[O-])cc3)C(=O)NC2=O)cc1 +O=C1NC(=O)C(c2ccc([N+](=O)[O-])cc2)=C1Nc1cc(Cl)c(O)c(Cl)c1 +COc1ccc(C2=C(Nc3ccc(SC)cc3)C(=O)NC2=O)cc1 +COc1ccc(C2=C(Nc3cccc(C(=O)O)c3)C(=O)NC2=O)cc1 +COc1ccc(C2=C(Nc3cc(Cl)c(O)c(Cl)c3)C(=O)NC2=O)cc1 +COc1ccc(C2=C(Nc3cccc(O)c3)C(=O)NC2=O)cc1 +COc1ccc(C2=C(Nc3cccc(Cl)c3)C(=O)NC2=O)cc1 +COc1ccc(C2=C(Nc3ccccc3)C(=O)NC2=O)cc1 +CSc1ccc(NC2=C(c3ccc(Cl)cc3)C(=O)NC2=O)cc1 +O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1ccc(Cl)c(C(=O)O)c1 +O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1cccc(C(=O)O)c1 +O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1cc(Cl)c(O)c(Cl)c1 +O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1ccc(O)c(Cl)c1 +O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1ccc(O)cc1 +O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1cccc(O)c1 +O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1cccc(Cl)c1 +O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1ccccc1 +CSc1ccc(NC2=C(c3cccc([N+](=O)[O-])c3)C(=O)NC2=O)cc1 +O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1ccc(Cl)c(C(=O)O)c1 +O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1cccc(C(=O)O)c1 +O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1ccc(O)c(Cl)c1 +O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1ccc(O)cc1 +O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1cccc(O)c1 +O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1cccc(Cl)c1 +O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1ccccc1 +COc1cccc(C2=C(Nc3ccc(SC)cc3)C(=O)NC2=O)c1 +COc1cccc(C2=C(Nc3ccc(Cl)c(C(=O)O)c3)C(=O)NC2=O)c1 +COc1cccc(C2=C(Nc3cccc(C(=O)O)c3)C(=O)NC2=O)c1 +COc1cccc(C2=C(Nc3cc(Cl)c(O)c(Cl)c3)C(=O)NC2=O)c1 +COc1cccc(C2=C(Nc3cccc(O)c3)C(=O)NC2=O)c1 +COc1cccc(C2=C(Nc3cccc(Cl)c3)C(=O)NC2=O)c1 +CSc1ccc(NC2=C(c3cccc(Cl)c3)C(=O)NC2=O)cc1 +O=C1NC(=O)C(c2cccc(Cl)c2)=C1Nc1cccc(C(=O)O)c1 +O=C1NC(=O)C(c2cccc(Cl)c2)=C1Nc1cc(Cl)c(O)c(Cl)c1 +O=C1NC(=O)C(c2cccc(Cl)c2)=C1Nc1ccc(O)c(Cl)c1 +O=C1NC(=O)C(c2cccc(Cl)c2)=C1Nc1cccc(O)c1 +O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(Cl)c(C(=O)O)c1 +O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1cc(Cl)c(O)c(Cl)c1 +O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1cccc(O)c1 +O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1cccc(Cl)c1 +COc1ccccc1C1=C(Nc2ccc(SC)cc2)C(=O)NC1=O +COc1ccccc1C1=C(Nc2cc(Cl)c(O)c(Cl)c2)C(=O)NC1=O +COc1ccccc1C1=C(Nc2ccc(O)c(Cl)c2)C(=O)NC1=O +COc1ccccc1C1=C(Nc2cccc(O)c2)C(=O)NC1=O +COc1ccccc1C1=C(Nc2ccccc2)C(=O)NC1=O +CSc1ccc(NC2=C(c3ccccc3Cl)C(=O)NC2=O)cc1 +O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1ccc(Cl)c(C(=O)O)c1 +O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1cccc(C(=O)O)c1 +O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1cc(Cl)c(O)c(Cl)c1 +O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1ccc(O)c(Cl)c1 +O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1cccc(O)c1 +O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1cccc(Cl)c1 +O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1ccccc1 +CSc1ccc(NC2=C(c3ccccc3)C(=O)NC2=O)cc1 +O=C1NC(=O)C(c2ccccc2)=C1Nc1ccc(Cl)c(C(=O)O)c1 +O=C1NC(=O)C(c2ccccc2)=C1Nc1cccc(C(=O)O)c1 +O=C1NC(=O)C(c2ccccc2)=C1Nc1cc(Cl)c(O)c(Cl)c1 +O=C1NC(=O)C(c2ccccc2)=C1Nc1cccc(O)c1 +O=C1NC(=O)C(c2ccccc2)=C1Nc1cccc(Cl)c1 +Cc1ccc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)CC2)cc1C +O=C(NCCCN1CCN(c2ccccc2)CC1)c1nc(-c2ccncc2)no1 +O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1nc(-c2ccncc2)no1 +Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4ccncc4)no3)CC2C)c1 +Cc1ccc(N2CCN(CCCNC(=O)c3nc(-c4cncnc4)no3)CC2)cc1C +Cc1ccc(Cl)cc1N1CCN(CCCNC(=O)c2nc(-c3cncnc3)no2)CC1 +Cc1ccc(C)c(N2CCN(CCCNC(=O)c3nc(-c4cncnc4)no3)CC2)c1 +Cc1ccc(N2CCN(CCCNC(=O)c3nc(-c4cncnc4)no3)CC2)c(C)c1 +O=C(NCCCN1CCN(c2ccccc2F)CC1)c1nc(-c2cncnc2)no1 +Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4cncnc4)no3)C(C)C2)c1 +Cc1ccc(Cl)cc1N1CCN(CCCNC(=O)c2nc(-c3cccnc3)no2)CC1 +O=C(NCCCN1CCN(c2ccccc2F)CC1)c1nc(-c2cccnc2)no1 +Cc1ccc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)CC2)c(C)c1 +Cc1ccc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)CC2)cc1 +Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)CC2)c1 +Cc1cc(C)cc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)CC2)c1 +O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1nc(-c2cccnc2)no1 +Cc1ccc(C)c(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)CC2)c1 +O=C(NCCCN1CCN(c2ccccc2)CC1)c1nc(-c2cccnc2)no1 +Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)CC2C)c1 +Cc1ccccc1N1CCN(CCCNC(=O)c2nc(-c3cccnc3)no2)CC1 +Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)CC2)c1C +COc1ccccc1N1CCN(CCCNC(=O)c2nc(-c3cccnc3)no2)CC1 +CC(C)(C)n1c(=O)n(-c2ccccc2)c2nc(Nc3ccccc3)ncc21 +O=C(O)c1ccc(Nc2ncc3[nH]c(=O)n(-c4ccccc4)c3n2)cc1 +Cn1c(=O)n(-c2ccccc2)c2nc(Nc3ccccc3)ncc21 +CC(C)n1c(=O)n(-c2ccccc2)c2nc(Nc3ccccc3)ncc21 +O=C(O)c1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccccc3)n2)cc1 +O=C1CN(c2ccccc2)c2nc(Nc3ccc(C(=O)O)cc3)ncc2N1 +O=C(O)c1ccc(Nc2ncc3c(Cl)nn(-c4ccccc4)c3n2)cc1 +COc1nn(-c2ccccc2)c2nc(Nc3ccc(C(=O)O)cc3)ncc12 +Cn1c(=O)c2cnc(Nc3ccc(C(=O)O)cc3)nc2n1-c1ccccc1 +O=C(O)c1ccc(Nc2ncc(F)c(Nc3ccccc3)n2)cc1 +O=C(O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccccc3)n2)cc1 +O=C(O)c1ccc(Nc2ncc(C3C=NN=N3)c(Nc3ccccc3)n2)cc1 +O=C(O)c1ccc(Nc2ncc(-c3ccncc3)c(Nc3ccccc3)n2)cc1 +O=C(O)c1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1 +OC12CC3CC(C1)CC(Nc1nc(N[C@H]4CC[C@H](O)CC4)ncc1Cl)(C3)C2 +OC12CC3CC(C1)CC(Nc1nc(N[C@H]4CC[C@H](O)CC4)ncc1Br)(C3)C2 +OC12CC3CC(C1)CC(Nc1nc(N[C@H]4CC[C@H](O)CC4)ncc1C(F)(F)F)(C3)C2 +OC12CC3CC(C1)CC(n1nnc4cnc(N[C@H]5CC[C@H](O)CC5)nc41)(C3)C2 +O=[N+]([O-])c1cnc(N[C@H]2CC[C@H](O)CC2)nc1NC12CC3CC(CC(O)(C3)C1)C2 +O=C(O)COc1ccc(Nc2ncc3nnn(C45CC6CC(CC(O)(C6)C4)C5)c3n2)cc1 +O=C(O)CCc1ccc(Nc2ncc([N+](=O)[O-])c(NC34CC5CC(CC(C5)C3)C4)n2)cc1 +O=C(O)c1ccc(Nc2ncc3nnn(C45CC6CC(CC(O)(C6)C4)C5)c3n2)cc1 +O=C(O)c1ccc(Nc2ncc3nnn(C45CC6CC(CC(C6)C4)C5)c3n2)cc1 +O=C(O)c1ccc(Nc2ncc([N+](=O)[O-])c(NC34CC5CC(CC(C5)C3)C4)n2)cc1 +O=C1OC(Nc2ncc3nnn(-c4ccccc4)c3n2)c2ccccc21 +COC(=O)COc1ccc(Nc2ncc3nnn(-c4ccccc4)c3n2)cc1 +O=C(O)COc1ccc(Nc2ncc3nnn(-c4ccccc4)c3n2)cc1 +O=C(O)COc1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccccc3)n2)cc1 +O=C(O)/C=C\c1ccc(Nc2ncc3nnn(-c4ccccc4)c3n2)cc1 +O[C@H]1CC[C@H](Nc2ncc3nnn(-c4ccccc4)c3n2)CC1 +O=[N+]([O-])c1cnc(N[C@H]2CC[C@H](O)CC2)nc1Nc1ccccc1 +O=C(O)CCc1ccc(Nc2ncc3nnn(-c4ccccc4)c3n2)cc1 +O=C(O)c1ccc(Nc2ncc3nnn(-c4ccccc4)c3n2)cc1 +c1ccc(Nc2ncc3nnn(-c4ccccc4)c3n2)cc1 +O=[N+]([O-])c1cnc(Nc2ccccc2)nc1Nc1ccccc1 +O=C(O)c1ccc(Nc2ncc([N+](=O)[O-])c(NC34CC5CC(CC(O)(C5)C3)C4)n2)cc1 +Nc1nccc(-c2cc3c([nH]2)[C@@H](CCF)CNC3=O)n1 +O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)NC1CC1 +c1cnn2ncc(-c3ccnc(NC4CC4)n3)c2c1 +COc1ccc2c(-c3ccnc(NC4CC4)n3)cnn2n1 +c1cc(-c2cnn3nc(NC4CCCC4)ccc23)nc(NC2CC2)n1 +C=Cc1ccc2c(-c3ccnc(NC4CC4)n3)cnn2n1 +c1cc(-c2cnn3nc(N4CCOCC4)ccc23)nc(NC2CC2)n1 +c1cc(-c2cnn3nc(N4CCCC4)ccc23)nc(NC2CC2)n1 +Oc1ccc2c(-c3ccnc(NC4CC4)n3)cnn2n1 +CC(C)Oc1ccc2c(-c3ccnc(NC4CC4)n3)cnn2n1 +Clc1ccc(CNc2nccc(-c3cnn4ncccc34)n2)cc1 +c1cnn2ncc(-c3ccnc(NCCCN4CCOCC4)n3)c2c1 +CN1CCN(c2ccc(Nc3nccc(-c4cnn5ncccc45)n3)cc2C(F)(F)F)CC1 +CCN(CC)Cc1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1 +O=[N+]([O-])c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1 +O=[N+]([O-])c1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1 +N#Cc1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1 +N#Cc1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1 +c1cc(Nc2nccc(-c3cnn4ncccc34)n2)cc(-c2cocn2)c1 +NC(=O)c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1 +O=C(O)c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1 +CCN(CC)CCNC(=O)c1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1 +CC(C)Oc1ccc2c(-c3ccnc(Nc4ccc(N5CCN(C)CC5)cc4)n3)cnn2n1 +CN(C)CC(O)COc1ccc(Nc2nccc(-c3cnn4nc(N5CCOCC5)ccc34)n2)cc1 +CN1CCN(c2ccc(Nc3nccc(-c4cnn5ncccc45)n3)cc2)CC1 +Fc1ccc(-c2nn3ccccc3c2-c2ccncc2)cc1 +Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2ccccc21 +Cn1cc(C2=C(c3coc4cc(CO)ccc34)C(=O)NC2=O)c2cc(F)ccc21 +COCc1ccc2c(C3=C(c4cn(C)c5ccc(F)cc45)C(=O)NC3=O)coc2c1 +Cn1cc(C2=C(c3coc4cc(O)ccc34)C(=O)NC2=O)c2cc(F)ccc21 +COc1cccc2c(C3=C(c4cn(C)c5cc(I)c(F)cc45)C(=O)NC3=O)coc12 +Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(F)c(Cl)cc21 +Cn1cc(C2=C(c3coc4cc(CO)ccc34)C(=O)NC2=O)c2cc(F)c(Cl)cc21 +COc1ccc2c(C3=C(c4cn(C)c5cc(Cl)c(F)cc45)C(=O)NC3=O)coc2c1 +Cn1cc(C2=C(c3coc4cc(OCC5CC5)ccc34)C(=O)NC2=O)c2cc(F)c(Cl)cc21 +Cn1cc(C2=C(c3coc4cc(OCC5CCC5)ccc34)C(=O)NC2=O)c2cc(F)c(Cl)cc21 +COc1cccc2c(C3=C(c4cn(C)c5cc(Cl)c(F)cc45)C(=O)NC3=O)coc12 +COc1cccc2c(C3=C(c4cn(C)c5cc(-c6ccc(Cl)cc6)c(F)cc45)C(=O)NC3=O)coc12 +COc1cccc2c(C3=C(c4cn(C)c5ccc(Br)cc45)C(=O)NC3=O)coc12 +Cn1cc(C2=C(c3coc4cc(CO)ccc34)C(=O)NC2=O)c2cc(Br)ccc21 +C#CCOc1ccc2c(C3=C(c4cn(C)c5ccc(Br)cc45)C(=O)NC3=O)coc2c1 +C=CCOc1ccc2c(C3=C(c4cn(C)c5ccc(Br)cc45)C(=O)NC3=O)coc2c1 +COc1ccc(COc2ccc3c(C4=C(c5cn(C)c6ccc(Br)cc56)C(=O)NC4=O)coc3c2)cc1 +Cn1cc(C2=C(c3coc4ccc(F)cc34)C(=O)NC2=O)c2cc(Cl)ccc21 +COc1cccc2c(C3=C(c4cn(C)c5c(Br)cc(Br)cc45)C(=O)NC3=O)coc12 +Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(I)ccc21 +Cn1cc(C2=C(c3coc4ccc(F)cc34)C(=O)NC2=O)c2cc(I)ccc21 +Cn1cc(C2=C(c3coc4cc(CO)ccc34)C(=O)NC2=O)c2cc(C#N)ccc21 +Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(C3CC3)ccc21 +Cn1cc(C2=C(c3coc4ccc(F)cc34)C(=O)NC2=O)c2cc(C#CC3CC3)ccc21 +Cn1cc(C2=C(c3coc4ccc(F)cc34)C(=O)NC2=O)c2cc3c(cc21)OCO3 +COc1cc2c(C3=C(c4coc5ccccc45)C(=O)NC3=O)cn(C)c2cc1Cl +COc1cc2c(C3=C(c4coc5ccccc45)C(=O)NC3=O)cn(C)c2cc1I +Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2ccc(O)cc21 +COc1cccc2c(C3=C(c4cn(C)c5cc(C(F)(F)F)ccc45)C(=O)NC3=O)coc12 +Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cccc(CO)c21 +Cn1cc(C2=C(c3coc4cc(CO)ccc34)C(=O)NC2=O)c2cccc(CO)c21 +COCc1cccc2c(C3=C(c4coc5ccccc45)C(=O)NC3=O)cn(C)c12 +COCc1cccc2c(C3=C(c4coc5cc(CO)ccc45)C(=O)NC3=O)cn(C)c12 +CCOC(=O)CCc1cccc2c(C3=C(c4coc5ccccc45)C(=O)NC3=O)cn(C)c12 +Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cccc(CCC(=O)O)c21 +Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cccc(O)c21 +Cn1cc(C2=C(c3coc4cc(F)c(F)cc34)C(=O)NC2=O)c2ccc3ccccc3c21 +COc1ccc(-c2csc3c2-n2cccc2C3=O)cc1O +COc1ccc(-c2c[nH]c3c2-n2cccc2C3=O)cc1O +COc1ccc(-c2c[nH]c3c2-n2cccc2/C3=N/O)cc1OCc1ccccc1 +COc1ccc(-c2c[nH]c3c2-n2cccc2/C3=N/O)cc1O +NC[C@H](Cc1cccc(F)c1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1 +O[C@H]1CC[C@H](c2n[nH]cc2-c2ccnc(NC3CCCC3)n2)CC1 +CCN1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1c(C)n[nH]c1-4 +O=c1[nH]cnc2[nH]c(-c3ccnc(/C=C/c4ccc(CN5CCOCC5)cc4)c3)cc12 +CN(C)CCOc1ccc(/C=C/c2cc(-c3cc4c(=O)[nH]cnc4[nH]3)ccn2)cc1 +COc1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1F +COc1ccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)cc1F +c1ccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)cc1 +Fc1cccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)c1 +COc1ccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)cc1 +Clc1cccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)c1 +Clc1ccccc1CSc1nnc(-c2ccc3c(c2)CCO3)o1 +Clc1ccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)cc1 +N#Cc1cccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)c1 +FC(F)(F)c1cccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)c1 +COC(=O)c1cccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)c1 +COc1ccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)cc1Cl +COc1ccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)cc1C#N +COc1ccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)cc1C(F)(F)F +Fc1cccc(CCc2nnc(-c3ccc4c(c3)CCO4)o2)c1 +Fc1cccc(CNc2nnc(-c3ccc4c(c3)CCO4)o2)c1 +Fc1cccc(SCc2nnc(-c3ccc4c(c3)CCO4)o2)c1 +COc1ccc(CSc2nnc(-c3ccc4occc4c3)o2)cc1C(F)(F)F +COc1ccc(CSc2nnc(-c3ccc4ncsc4c3)o2)cc1C(F)(F)F +COc1ccc(CSc2nnc(-c3ccc4[nH]ncc4c3)o2)cc1C(F)(F)F +COc1ccc(CSc2nnc(C3=CC=C4NC=CN4C3)o2)cc1C(F)(F)F +COc1ccc(CSc2nnc(-c3ccc4ncccc4c3)o2)cc1C(F)(F)F +COc1ccc(-c2coc3ccc(-c4nnc(SCc5ccc(OC)c(C(F)(F)F)c5)o4)cc23)cc1 +COc1ccc(-c2coc3ccc(-c4nnc(SCc5cccc(C(F)(F)F)c5)o4)cc23)cc1 +COc1ccc(-c2coc3ccc(-c4nnc(SCc5cccc(C#N)c5)o4)cc23)cc1 +COc1ccc(-n2cnc3ccc(-c4nnc(SCc5ccc(OC)c(C(F)(F)F)c5)o4)cc32)cc1 +COc1ccc(-n2cnc3ccc(-c4nnc(SCc5cccc(C(F)(F)F)c5)o4)cc32)cc1 +COc1ccc(-n2cnc3ccc(-c4nnc(SCc5cccc(C#N)c5)o4)cc32)cc1 +Cn1cnc2ccc(-c3nnc(SCc4cccc(C(F)(F)F)c4)o3)cc21 +O=c1sn(-c2ccccc2)c(=O)n1CCCl +CCOC(=O)Cn1sc(=O)n(-c2cccc(C(=O)OCC)c2)c1=O +CCOC(=O)Cn1sc(=O)n(-c2ccc(C(=O)OCC)cc2)c1=O +O=c1sn(CCc2ccccc2)c(=O)n1Cc1ccc(F)cc1 +CCOC(=O)Cn1sc(=O)n(CC(=O)N2CCCCC2)c1=O +Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccncc2)c1CN1CCCCC1 +O=Nc1c(-c2c(O)[nH]c3ccccc23)[nH]c2ccccc12 +COc1cc(C2=C(c3cn(CCN4CCN(C)CC4)c4ccccc34)C(=O)NC2=O)c2occc2c1 +O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2 +CN(C)C(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)C1 +CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccc(F)cc4Cl)nc23)cc1 +CN1CCOCCN(C)CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CC1 +Cn1cc(C2=C(c3cc(Cl)ccc3Cl)C(=O)NC2=O)c2ccccc21 +O=Nc1c(-c2c(O)[nH]c3ccc(I)cc23)[nH]c2ccccc12 +CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccc(Cl)cc4Cl)nc23)cc1 +CCCCNc1nccc(-c2cc(C(=O)NCCCc3cccnc3)c(=O)[nH]n2)n1 +O=C(NCc1ccc(Cl)cc1)c1cc(-c2ccc(O)c(F)c2)n[nH]c1=O +O=C(CN1CCOCC1)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccc(F)cc4)nc23)cc1 +O=C(NCc1ccc(F)cc1F)c1cc(-c2ccncc2)n[nH]c1=O +CS(=O)(=O)NCCc1ccc(NC(=O)c2ccc(O)c3[nH]c(-c4ccc(Cl)cc4Cl)nc23)cc1 +Cn1cc(-c2cc(-c3nc4ccccc4[nH]3)c(=O)[nH]n2)ccc1=O +Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1 +Nc1nc(Nc2ccccc2)sc1C(=O)C1CC1 +O=c1sn(CCc2ccccc2)c(=O)n1Cc1ccccc1 +CNc1nc(C)c(-c2ccnc(Nc3ccc(N4CCN(Cc5ccccc5)CC4)cc3)n2)s1 +CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3c(C4CCCC4)cnn23)cc1 +COc1cc(OC)cc(-c2cc3[nH]ccnc-3n2)c1 +Nc1nccc(-c2c[nH]c3ccccc23)n1 +Nc1nccc(-c2cc3ccccc3[nH]2)n1 +O=C1NC(=O)/C(=C/c2ccc(O)cc2)N1 +CCSc1ccc(/C=C2\NC(=O)NC2=O)cc1 +CCN(CC)c1ccc(/C=C2\NC(=O)NC2=O)cc1 +COc1ccc(/C=C2\NC(=O)NC2=O)cc1 +CSc1ccc(/C=C2\NC(=O)NC2=O)cc1 +O=C1NC(=O)/C(=C/c2ccc(-c3cccs3)cc2)N1 +O=C1NC(=O)/C(=C/c2ccc(-c3ccsc3)cc2)N1 +O=C1NC(=O)/C(=C/c2ccc(Cl)cc2)N1 +O=C(O)Cc1c2ccccc2n2c1[nH]c(=O)c1ccccc12 +N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2cccnc2)n1 +Cc1ccc(-c2ccc3occ(-c4ccc([S+](C)[O-])cc4)c3c2)o1 +CC[S+]([O-])c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1 +CCS(=O)(=O)c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1 +Cc1ccc(-c2ccc3occ(-c4ccc(S(C)(=O)=O)cc4)c3c2)o1 +Cc1ccc(-c2ccc3occ(-c4ccc(C(=O)O)cc4)c3c2)o1 +COc1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1 +CSc1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1 +Cc1ccc(-c2ccc3occ(-c4ccc(C(N)=O)cc4)c3c2)o1 +COc1cccc(-c2coc3ccc(-c4ccc(C)o4)cc23)c1 +Cc1ccc(-c2ccc3occ(-c4ccncc4)c3c2)o1 +CC(=O)c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1 +Cc1ccc(-c2ccc3occ(-c4ccc(F)cc4)c3c2)o1 +Cc1ccc(-c2ccc3occ(-c4ccc(C(C)O)cc4)c3c2)o1 +Cc1ccc(-c2ccc3occ(-c4ccc(O)cc4)c3c2)o1 +COC(=O)c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1 +Cc1ccc(-c2ccc3occ(-c4cccc([S+](C)[O-])c4)c3c2)o1 +COP(=O)(OC)c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1 +Cc1ccc(-c2ccc3ncn(-c4ccc([S+](C)[O-])cc4)c3c2)o1 +Cc1ccc(-c2ccc3scc(-c4ccc([S+](C)[O-])cc4)c3c2)o1 +Cc1ccc(-c2ccc3occ(-c4ccc([S+](C)[O-])cc4)c3n2)o1 +Cc1nnc(-c2ccc3occ(-c4ccc([S+](C)[O-])cc4)c3c2)s1 +Cc1nnc(-c2ccc3occ(-c4ccc([S+](C)[O-])cc4)c3c2)[nH]1 +Cc1nc(-c2ccc3occ(-c4ccc([S+](C)[O-])cc4)c3c2)no1 +C[S+]([O-])c1ccc(-c2coc3ccc(-c4nnc(S)o4)cc23)cc1 +C[S+]([O-])c1ccc(-c2coc3ccc(-c4nnc(O)o4)cc23)cc1 +C[S+]([O-])c1ccc(-c2coc3ccc(-c4nnc(N)o4)cc23)cc1 +Cc1ccc(-c2ccc3occ(-c4ccc([S@@+](C)[O-])cc4)c3c2)o1 +Cc1ccc(-c2ccc3occ(-c4ccc([S@+](C)[O-])cc4)c3c2)o1 +CC[S@@+]([O-])c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1 +CC[S@+]([O-])c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1 +COc1cc2c(cc1OC)-c1[nH]c3ccc(C(F)(F)F)cc3c1CC(=O)N2 +CCCCCOC(=O)c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3 +CCCOC(=O)c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3 +O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1Cc1ccccc1 +O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccc(O)cc2N1 +COc1ccc2c(c1)-c1[nH]c3ccc(Br)cc3c1CC(=O)N2 +COc1ccc2c(c1)NC(=O)Cc1c-2[nH]c2ccc(C(F)(F)F)cc12 +C[S+]([O-])c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3 +CSc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3 +COC(=O)c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3 +O=C1Cc2c([nH]c3ccc(C(=O)O)cc23)-c2ccccc2N1 +CCc1cc2c(c3cc(OC)c(OC)cc13)C(=O)NC2=O +COC(=O)c1cccc2c3c(c(CC(C)C)cc12)C(=O)NC3=O +Cc1ccc(-c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)s1 +NS(=O)(=O)c1ccc(Nc2nccc(-c3ccc4ccccc4c3)n2)cc1 +Cc1ccc(-c2ccnc(N(C)c3ccc(S(N)(=O)=O)cc3)n2)s1 +CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1 +OC(CCl)c1sc(Br)c(Br)c1Br +O=C(CCl)c1cc(Cl)c(Cl)s1 +CCOC(=O)c1sc(SC(C)=O)cc1O +O=C(CCl)c1cscc1Cl +O=C(CCl)c1c(Br)sc(Cl)c1Cl +O=C(CCl)c1c(Br)sc(Br)c1Br +O=C(CCl)c1cc(Br)cs1 +O=C(CCl)c1cccs1 +O=C(CCl)c1csc(C(=O)CCl)c1 +Cc1sc(C(=O)CCl)cc1C(=O)CCl +Cc1ccsc1C(=O)CCl +Cc1c(CC(=O)Cl)csc1C(=O)CCl +O=C(CCl)c1ccc(Cl)s1 +O=C(CCl)c1ccc(Br)s1 +O=C(CCl)c1cc(Br)c(Br)s1 +CC(=O)c1ccc(C(=O)CCl)s1 +CC(=O)c1csc(C(=O)CCl)c1 +O=C(CCl)c1cc(Cl)sc1Cl +O=C(CBr)c1scc(Br)c1Br +O=C(CBr)c1cc(Br)c(Br)s1 +O=C(CBr)c1ccc(Br)s1 +O=C(CBr)c1sc(Br)cc1Br +NCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21 +CC(=O)N1CCC(Nc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)CC1 +Cn1nc(C(N)=O)c2c1-c1nc(NC3CCN(C(=O)c4ccccc4)CC3)ncc1CC2 +CNC(=O)c1nn(C)c2c1CCc1cnc(NC3CCN(C(=O)C4CCN(S(C)(=O)=O)CC4)CC3)nc1-2 +CC(C)(C)C(=O)N1Cc2c(NC(=O)c3cc(F)cc(F)c3)n[nH]c2C1(C)C +CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C1CCN(C)CC1)C2(C)C +CCC(CO)Nc1nc(Nc2cccc(-c3ccccn3)c2)c2ncn(C(C)C)c2n1 +O=C(O)CCC(=O)Nc1n[nH]c2cc(Cl)ccc12 +CCCC(=O)Nc1n[nH]c2cc(Cl)ccc12 +CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)c(O)c3)ccc12 +CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3Cl)ccc12 +CCCC(=O)Nc1n[nH]c2cc(-c3ccc(N)cc3)ccc12 +CCCC(=O)Nc1n[nH]c2cc(-c3cccc(O)c3)ccc12 +CCCC(=O)Nc1n[nH]c2cc(C(F)(F)F)ccc12 +CCCC(=O)Nc1n[nH]c2cc(Br)ccc12 +CCCC(=O)Nc1n[nH]c2cc(-c3ccoc3)ccc12 +CCCC(=O)Nc1n[nH]c2cc(-c3ccncc3)ccc12 +CCCC(=O)Nc1n[nH]c2cc(-c3ccsc3)ccc12 +CCCC(=O)Nc1n[nH]c2cc(-c3ccc(N)nc3)ccc12 +CCCC(=O)Nc1n[nH]c2cc(-c3ccc(OCc4ccccc4)cc3)ccc12 +CCCC(=O)Nc1n[nH]c2cc(-c3ccccc3Cl)ccc12 +C/C=C/c1ccc2c(NC(=O)CCC)n[nH]c2c1 +CCCC(=O)Nc1n[nH]c2cc(-c3ccc(C(C)(C)C)cc3)ccc12 +CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccc(N)cc3)cc12 +CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccc(CC)cc3)cc12 +CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccc(C)cc3)cc12 +CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccc([N+](=O)[O-])cc3)cc12 +CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccc(OCc4ccccc4)cc3)cc12 +CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccncc3)cc12 +CCCC(=O)Nc1n[nH]c2cc(Cl)c(Br)cc12 +CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)c(-c3ccco3)cc12 +CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)c(-c3cccnc3)cc12 +CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)c(-c3ccc(CC)cc3)cc12 +CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)c(-c3ccoc3)cc12 +CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)c(-c3ccc(O)cc3)cc12 +CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)c(-c3ccccc3)cc12 +CCCC(=O)Nc1n[nH]c2cc(-c3ccccc3)c(-c3ccccc3)cc12 +CCCC(=O)Nc1n[nH]c2cc(Cc3ccccc3)ccc12 +CCCC(=O)Nc1n[nH]c2cc(-c3ccc(F)cc3)ccc12 +CCCC(=O)Nc1n[nH]c2cc(-c3cc(Cl)cc(Cl)c3)ccc12 +CCCC(=O)Nc1n[nH]c2cc(-c3ccc(OC(F)(F)F)cc3)ccc12 +CCCC(=O)Nc1n[nH]c2cc(-c3ccc(SC)cc3)ccc12 +CCCC(=O)Nc1n[nH]c2cc(CCc3ccccc3)ccc12 +CCCC(=O)Nc1n[nH]c2cc(-c3ccc(C(F)(F)F)cc3)ccc12 +CCCC(=O)Nc1n[nH]c2cc(-c3ccc(N(C)C)cc3)ccc12 +CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)nc3)ccc12 +Cc1ccc(-c2ccc3c(NC(=O)CCC(=O)O)n[nH]c3c2)cc1 +N#Cc1ccc(-c2ccc3c(NC(=O)CCC(=O)O)n[nH]c3c2)cc1 +CCCC(=O)Nc1n[nH]c2cc(-c3ccc4c(c3)COO4)ccc12 +CCCC(=O)Nc1n[nH]c2c(F)c(Cl)c(-c3ccccc3)cc12 +CCCC(=O)Nc1n[nH]c2c(Cl)c(Cl)c(-c3ccccc3)cc12 +Cn1cc(C2=C(N3CCOCC3)C(=O)NC2=O)c2ccccc21 +Cn1cc(C2=C(N(C(=O)OC(C)(C)C)c3ccccc3)C(=O)NC2=O)c2ccccc21 +Cn1cc(C2=C(Oc3ccccc3)C(=O)NC2=O)c2ccccc21 +Cn1cc(C2=C(Nc3ccccc3)C(=O)NC2=O)c2ccccc21 +Cn1cc(C2=C(Sc3ccccc3)C(=O)NC2=O)c2ccccc21 +Cn1cc(C2=C(c3cccc(NCC(O)CO)c3)C(=O)NC2=O)c2cc(Cl)ccc21 +Cn1cc(C2=C(c3cccc(NCCCO)c3)C(=O)NC2=O)c2ccccc21 +Cn1cc(C2=C(c3cccc(CC(O)CO)c3)C(=O)NC2=O)c2cc(F)ccc21 +Cn1cc(C2=C(c3cccc(C[C@H](O)CO)c3)C(=O)NC2=O)c2ccccc21 +Cn1cc(C2=C(c3cccc(C[C@@H](O)CO)c3)C(=O)NC2=O)c2ccccc21 +COc1cccc(C2=C(c3cn(C)c4cccc(OC)c34)C(=O)NC2=O)c1 +COc1cccc(C2=C(c3cn(C)c4cc(C)ccc34)C(=O)NC2=O)c1 +COc1cccc(C2=C(c3cn(C)c4ccc(Cl)cc34)C(=O)NC2=O)c1 +COc1cccc(C2=C(c3cn(C)c4cc(F)ccc34)C(=O)NC2=O)c1 +COc1cccc(C2=C(c3c(C)n(C)c4ccccc34)C(=O)NC2=O)c1 +COc1cccc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c1 +Cn1cc(C2=C(c3ccc(-c4ccccc4)cc3)C(=O)NC2=O)c2ccccc21 +Cn1cc(C2=C(c3cccnc3)C(=O)NC2=O)c2ccccc21 +Cn1cc(C2=C(c3cccs3)C(=O)NC2=O)c2ccccc21 +COc1ccc(OC)c(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c1 +COc1ccc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)cc1OC +COc1ccc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c(OC)c1 +Cn1cc(C2=C(c3cccc(N)c3)C(=O)NC2=O)c2ccccc21 +Cn1cc(C2=C(c3ccccc3Cl)C(=O)NC2=O)c2ccccc21 +CN(C)c1nc2ccc1CCCN1C=C(C3=C(C(=O)NC3=O)c3cn(c4ccccc34)CCC2)N2C=CC=CC12 +CN(C)C[C@H]1CCn2c(c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c3ccccc32)C1 +Cn1cc(C2=C(c3c4n(c5ccccc35)CCN(C(N)=S)C4)C(=O)NC2=O)c2ccccc21 +O=C(Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1)Nc1cccc(C(F)(F)F)c1 +Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(-c3ccc(C(=O)NCCO)cc3)ccnc21 +O=C(Nc1ccccc1)Nc1n[nH]c2cc(Cl)c(-c3ccccc3)cc12 +O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2 +Cn1cncc1CNC(=O)c1ccc2cc(-c3n[nH]cc3-c3ccccc3)[nH]c2c1 +Cn1nccc1CNC(=O)c1ccc2cc(-c3n[nH]cc3-c3ccccc3)[nH]c2c1 +Cc1oncc1CNC(=O)c1ccc2cc(-c3n[nH]cc3-c3ccccc3)[nH]c2c1 +CC(C)CN(C)C(=O)c1ccc2cc(-c3n[nH]cc3-c3ccccc3)[nH]c2c1 +CN1CCN(c2ccc(NC(=O)c3ccc4c(c3)/C(=C3/Nc5ccccc5C3=O)C(=O)N4)cc2)CC1 +c1ccc(-c2cnc3cnc(-c4ccncc4)cn23)cc1 +c1ccc2c(-c3cnc4cnc(-c5cn[nH]c5)cn34)c[nH]c2c1 +CCCCC(=O)Nc1ncnc2[nH]c(-c3cccc(C#N)c3)nc12 +O=C(Nc1ncnc2[nH]c(-c3ccc4ccccc4c3)nc12)C1CC1 +N#Cc1cccc(-c2nc3c(NC(=O)C4CC4)ncnc3[nH]2)c1 +O=C(Nc1ncnc2[nH]c(-c3cccc(Cl)c3)nc12)C1CC1 +N#Cc1cccc(-c2nc3c(Nc4ccccc4)ncnc3[nH]2)c1 +c1ccc(Nc2ncnc3[nH]c(-c4ccccc4)nc23)cc1 +O=C1NCCc2[nH]c(-c3ccncc3)cc21 +O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ncccc2N1 +O=C1NC(=O)C2=C1c1cn(c3ncccc13)CCCc1ccc(s1)CCCn1cc2c2cccnc21 +Cc1[nH]c2ccccc2c1C1=C(NCCc2ccc(F)cc2)C(=O)N(C)C1=O +CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCC(N(C)C)CC3)cn2)n1 +NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccccc1 +O=C1NC(=O)/C(=C/c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)N1 +Oc1ccc(Nc2ncnc3[nH]cnc23)cc1CN(CCCl)CCCl +CSc1nc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(Cl)c(=O)[nH]1 +COc1ccc(-c2c3c(nc4nc(SCCc5ccccc5)nc(N)c24)CCCC3)cc1OC +COc1cc(/C=C2/NC(=O)NC2=O)cc(OC)c1OC +O=C(O)CCN(CCC(=O)O)c1ccc(/C=C2\SC(=S)NC2=O)cc1 +COc1cc(-c2cc(-c3cc(C)cc(Cl)c3O)nc3ncnc(N)c23)ccc1O +COc1ccc(/C=C2\SC(=O)NC2=O)cc1S(=O)(=O)O +COC(=O)C(=O)c1c(C(=O)OC)nc2n[nH]c(=N)n2c1-c1ccc(O)c(OC)c1 +COc1ccc(-c2cc(-c3ccc(F)cc3)[nH]c(=O)c2O)cc1 +Cc1ccc(Nc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1Cl +COc1cc(/C=C2\NC(=O)NC2=O)ccc1OCC(=O)C1CCOCC1 +O=C1NC(=O)/C(=C/c2cccc3c2OCO3)N1 +COc1ccc(CCN2COc3c([C@@H](C)CCC=C(C)C)ccc(C)c3C2)cc1OC +O=C1NC(=O)/C(=C/c2ccc(/C=C3/NC(=O)NC3=O)cc2)N1 +O[C@]12C=C(c3[nH]ccc4c5ccccc5nc3-4)[C@@H]3CCN(CCCC/C=C\CC1)C[C@@]31C[C@@H]3/C=C\CCCCN3[C@@H]21 +c1ccc(Nc2nnc(-c3ccccc3)o2)cc1 +FC(F)(F)c1ccc(-c2nnc(Nc3ccccc3)o2)cc1 +CS(=O)(=O)c1ccc(-c2nnc(Nc3ccccc3)o2)cc1 +N#Cc1ccc(-c2nnc(Nc3ccccc3)o2)cc1 +O=[N+]([O-])c1ccc(-c2nnc(Nc3ccccc3)o2)cc1 +CSc1ccc(-c2nnc(Nc3ccc(Cl)cc3)o2)cc1 +CS(=O)(=O)c1ccc(-c2nnc(Nc3ccc(Cl)cc3)o2)cc1 +N#Cc1ccc(-c2nnc(Nc3ccc(Cl)cc3)o2)cc1 +O=[N+]([O-])c1ccc(-c2nnc(Nc3ccc(Cl)cc3)o2)cc1 +COc1ccc(Nc2nnc(-c3ccc(Cl)cc3)o2)cc1 +COc1ccc(Nc2nnc(-c3ccc(C(F)(F)F)cc3)o2)cc1 +COc1ccc(Nc2nnc(-c3ccc(C)cc3)o2)cc1 +COc1ccc(Nc2nnc(-c3ccc(S(C)(=O)=O)cc3)o2)cc1 +COc1ccc(Nc2nnc(-c3ccc(C#N)cc3)o2)cc1 +COc1ccc(Nc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1 +COc1ccc(Nc2nnc(-c3ccc(OC)cc3)o2)cc1 +O=[N+]([O-])c1ccc(Nc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1 +CC(C)(O)C(=O)N1CCN(c2ccc(C(F)(F)F)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1 +O=C1OCC(Cc2ccc(O)cc2)=C1c1ccc(O)cc1 +O=C1OCC(Cc2ccc(O)c(O)c2)=C1c1ccc(O)cc1 +O=C1OCC(Cc2ccc(O)cc2)=C1c1cc(O)cc(O)c1 +O=C1OCC(Cc2ccc(O)c(O)c2)=C1c1cc(O)cc(O)c1 +COc1cc(O)c2c(c1)/C=C/C[C@@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O +COc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)c2N)cc1 +O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O +Nc1nc(Nc2cccnc2)sc1C(=O)c1ccccc1F +Cc1ccc(C(=O)CBr)cc1 +O=C(CBr)c1ccc(-c2ccccc2)cc1 +O=C(CI)c1ccc(Br)cc1 +O=C(CN1C(=O)c2ccccc2C1=O)c1ccc(Br)cc1 +Cl.NCC(=O)c1ccc(Br)cc1 +CO/N=C(\CBr)c1ccc(Br)cc1 +N#Cc1ccc(C(=O)CBr)cc1 +N#Cc1ccc(C(=O)C(Br)Br)cc1 +O=C(CBr)c1ccc(C(F)(F)F)cc1 +O=C(c1ccc(C(F)(F)F)cc1)C(Br)Br +O=C(CBr)c1ccc(N2CCOCC2)cc1 +O=C(c1ccc(I)cc1)C(Br)Br +N#Cc1cccc(C(=O)CBr)c1 +N#Cc1cccc(C(=O)C(Br)Br)c1 +Nc1c(Br)cc(C(=O)C(Br)Br)cc1Br +O=C(c1ccccn1)C(Br)Br +Nc1ncnc2c1ncn2C(=O)CCl +CC(=O)C1=C(c2c[nH]c3ccccc23)C(=O)NC1=O +O=C(CBr)C1=C(c2c[nH]c3ccccc23)C(=O)NC1=O +COc1ccc(-n2cnc3cc(C(=O)CBr)ccc32)cc1 +CC(=O)C1=C(c2cn(C)c3ccccc23)C(=O)NC1=O +Cn1cc(C2=C(C(=O)CBr)C(=O)NC2=O)c2ccccc21 +COc1ccc(CNC(=O)Nc2cc(C#N)ccn2)cc1 +COc1ccc(CNC(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1 +COc1ccc(CNC(=O)Nc2cc(-c3nnn[nH]3)ccn2)cc1 +COc1ccc(CNC(=O)Nc2nc3ccc(-c4nnn[nH]4)cc3s2)cc1 +COc1ccc(CNC(=O)Nc2cc(-c3cccnc3F)ccn2)cc1 +Nc1nccc(-c2c[nH]c3cccc(O)c23)n1 +CC(C)Nc1c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c2c1F +Nc1c(F)c(NC2CCCCC2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1 +Nc1c(F)c(NCCc2c[nH]c3ccccc23)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1 +Nc1c(F)c(NCCN2CCOCC2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1 +Nc1c(F)c(NCCc2ccccc2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1 +Nc1c(F)c(NCCCc2ccccc2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1 +Nc1c(F)c(NCCCCc2ccccc2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1 +Nc1c(F)c(NCCn2ccnc2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1 +Nc1c(F)c(NCCCn2ccnc2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1 +Nc1c(F)c(NCCNc2cccc3ccccc23)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1 +Nc1c(F)c(NCCc2ccncc2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1 +Nc1c(F)c(NCCNc2ccccn2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1 +CC(C)OCCCNc1c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c2c1F +COc1c(NCCCc2ccccc2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 +COc1c(NCCCc2ccccc2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12 +COc1c(NCCNc2cccc3ccccc23)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 +COc1c(NCCNc2cccc3ccccc23)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12 +Nc1c(F)c(NCCNc2ccccn2)cc2c1c(=O)c(C(=O)O)cn2C1CC1 +COc1c(NCCNc2ccccn2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12 +COc1c(NCCNc2ccccn2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CCCC3)c12 +Nc1c(F)c(NCCNc2ccccn2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CCCC1 +COc1c(NCCNc2ccccn2)c(F)c(N)c2c(=O)c(C(=O)O)c[nH]c12 +COc1c(NCCNc2ccccn2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C)c12 +COc1c(NCCNc2ccccn2)c(F)c(N)c2c(=O)c(C(=O)O)cn(CCC(C)C)c12 +C[C@@H]1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23 +CC(C)[C@@H]1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23 +CC(C)[C@H]1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23 +CC1(C)COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23 +CC1(C)Cn2cc(C(=O)O)c(=O)c3c(N)c(F)c(NCCNc4ccccn4)c(c32)O1 +CC1(C)COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn(c23)C1 +Nc1c(F)c(NCCNc2ccccn2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCC1)CO2 +Nc1c(F)c(NCCNc2ccccn2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCCC1)CO2 +Nc1ccc(CCNc2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)cc1 +Clc1ccc(-n2cc(-c3ccncc3)nn2)cc1 +Clc1cccc(-n2cc(-c3ccncc3)nn2)c1 +Cc1ccccc1-n1cc(-c2ccccn2)nn1 +c1ccc(Cn2cc(-c3ccc4nccnc4c3)nn2)cc1 +Cc1ccccc1-n1nncc1-c1ccncc1 +c1cc(-c2cnnn2C2C3CC4CC(C3)CC2C4)ccn1 +c1cnc2cc(-c3cnnn3C3C4CC5CC(C4)CC3C5)ccc2n1 +Nc1c(F)c(NCCNc2ccccn2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCCC1)CCO2 +Nc1c(F)c(NCCNc2ccccn2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCC1)CCO2 +Nc1c(F)c(NCCNc2ccccn2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCO2)CC1 +CC1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn(c23)C12CCC2 +CC1CC2(CCC2)n2cc(C(=O)O)c(=O)c3c(N)c(F)c(NCCNc4ccccn4)c(c32)O1 +Nc1c(F)c(NCCNc2ccccn2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCC1)CCN2 +CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CCN(C=O)[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc21 +CC(=O)N1CC[C@@H](Nc2cncc(C(=O)c3cn(C(C)C)c4ncnc(N)c34)n2)[C@H]1c1ccc(F)cc1 +CC(=O)N1CC[C@@H](Nc2cncc(C(=O)c3cn(C(C)C)c4ncnc(N)c34)n2)[C@H]1c1ccccc1 +C[C@H]1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23 +C[C@H]1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(N)=O)cn1c23 +C[C@H]1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C#N)cn1c23 +C[C@H]1COc2c(NCCCc3ccccc3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23 +C[C@H]1COc2c(NCCCc3ccccc3)c(F)c(N)c3c(=O)c(C(N)=O)cn1c23 +C[C@H]1COc2c(NCCCc3ccccc3)c(F)c(N)c3c(=O)c(C#N)cn1c23 +C[C@H]1COc2c(NCCCn3cccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23 +C[C@H]1COc2c(NCCCn3cccn3)c(F)c(N)c3c(=O)c(C#N)cn1c23 +C[C@H]1COc2c(NCCCn3ccnc3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23 +C[C@H]1COc2c(NCCCn3ccnc3)c(F)c(N)c3c(=O)c(C(N)=O)cn1c23 +C[C@H]1COc2c(NCCCn3ccnc3)c(F)c(N)c3c(=O)c(C(=N)NO)cn1c23 +C[C@H]1COc2c(NCCCn3ccnc3)c(F)c(N)c3c(=O)c(-c4nnn[nH]4)cn1c23 +C[C@H]1COc2c(NCCCn3ccnc3)c(F)c(N)c3c(=O)c(C#N)cn1c23 +C[C@H]1COc2c(NCCCc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23 +C[C@H]1COc2c(NCCCc3ccccn3)c(F)c(N)c3c(=O)c(C(=N)NO)cn1c23 +C[C@H]1COc2c(NCCCc3ccccn3)c(F)c(N)c3c(=O)c(-c4nnn[nH]4)cn1c23 +C[C@H]1COc2c(NCCCc3ccccn3)c(F)c(N)c3c(=O)c(C#N)cn1c23 +CNC(=O)C1CCC(CNC(=O)c2ncoc2-c2ccc(OC)cc2)CC1 +COc1ccc(-c2ocnc2C(=O)NCC2CCC(C(=O)N(C)C)CC2)cc1 +CNC(=O)c1ccc(CNC(=O)c2ncoc2-c2ccc(OC)cc2)cc1 +COc1ccc(-c2ocnc2C(=O)NCc2ccccc2)cc1 +COc1ccc(-c2ocnc2C(=O)NCc2ccccn2)cc1 +COc1ccc(-c2ocnc2C(=O)NCc2cccnc2)cc1 +O=C(NCc1ccncc1)c1ncoc1-c1cccc(O)c1 +O=C(NCc1ccncc1)c1ncoc1-c1ccc(C(F)(F)F)cc1 +N#Cc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1 +COc1cccc(-c2ocnc2C(=O)NCc2ccncc2)c1 +NC(=O)c1cccc(-c2ocnc2C(=O)NCc2ccncc2)c1 +COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1Cl +COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1F +COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)c(F)c1 +COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)c(C)c1 +COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1-c1ccncc1 +COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1N1CCOCC1 +O=C(NCc1ccncc1)c1ncoc1-c1ccc(Oc2ccccc2)c(Cl)c1 +COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cn1 +COc1ncc(-c2ocnc2C(=O)NCc2ccncc2)cc1Cl +COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)nc1Cl +COc1cnc(-c2ocnc2C(=O)NCc2ccncc2)cc1Cl +COc1ccc(-c2ocnc2C(=O)NCc2ccnc(Cl)c2)cc1Cl +COc1ccc(-c2ocnc2C(=O)NCc2ccnc(C)c2)cc1Cl +COc1cc(CNC(=O)c2ncoc2-c2ccc(OC)c(Cl)c2)ccn1 +COc1ccc(-c2ocnc2C(=O)NCc2ccnc(C(F)(F)F)c2)cc1Cl +COc1ccc(-c2ocnc2C(=O)NCc2ccnnc2)cc1Cl +COc1ccc(-c2ocnc2C(=O)NCc2ccnc(C)n2)cc1Cl +COc1ccc(-c2ocnc2C(=O)NCCc2ccncc2)cc1Cl +COc1ccc(-c2ocnc2C(=O)NCc2ccn3ccnc3c2)cc1Cl +O=C(NCCc1ccc([N+](=O)[O-])cc1)c1ccc(O)c2[nH]c(Cc3ccccc3)nc12 +Cc1ccc(S(=O)(=O)Nc2ccc(CCNC(=O)c3ccc(O)c4[nH]c(Cc5ccccc5)nc34)cc2)cc1 +CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(Cc4ccccc4)nc23)cc1 +CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(C4CC4)nc23)cc1 +CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(C4CCCC4)nc23)cc1 +CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccc(Cl)cc4)nc23)cc1 +CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccc(F)cc4)nc23)cc1 +CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccc(F)cc4Cl)nc23)cc1 +CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccncc4)nc23)cc1 +Cc1ccc(S(=O)(=O)Nc2ccc(CCNC(=O)c3ccc(O)c4[nH]c(-c5ccc(F)cc5)nc34)cc2)cc1 +O=C(O)COc1cccc(CCCNC(=O)c2ccc(O)c3[nH]c(-c4ccc(Cl)cc4)nc23)c1 +O=C(NCCCn1ccnc1)c1ccc(O)c2[nH]c(-c3ccc(Cl)cc3Cl)nc12 +O=C(NCCCn1cnc(Cl)c1Cl)c1ccc(O)c2[nH]c(-c3ccc(Cl)cc3Cl)nc12 +O=C(NCCCn1ccnc1)c1ccc(O)c2[nH]c(-c3ccc(F)c(Cl)c3)nc12 +Cc1cn(CCCNC(=O)c2ccc(O)c3[nH]c(-c4cccs4)nc23)cn1 +CCN1CCN(C(=O)c2ccc(CCNC(=O)c3ccc(O)c4[nH]c(-c5cccs5)nc34)cc2)CC1 +O=C(NCCCn1cnc(Cl)c1Cl)c1ccc(O)c2[nH]c(-c3cccs3)nc12 +O=C(NCCCn1cnc(Cl)c1Cl)c1ccc(O)c2[nH]c(-c3ccco3)nc12 +Br.c1ccc(Cn2s/c(=N/Cc3cccnc3)nc2-c2ccccc2)cc1 +CCOC(=O)C/N=c1\nc(-c2ccccc2)n(-c2ccccc2)s1 +c1ccc(/N=c2\nc(-c3ccccc3)n(-c3ccccc3)s2)cc1 +Br.c1ccc(-c2n/c(=N\CCN3CCOCC3)sn2-c2ccccc2)cc1 +CCCCC/N=c1\nc(-c2ccc(OC)cc2)n(-c2ccccc2)s1.Cl +Cl.c1ccc(-n2s/c(=N/Cc3cccnc3)nc2-c2cccc3ccccc23)cc1 +Cl.OCC/N=c1\nc(-c2ccccc2)n(-c2ccccc2)s1 +Br.CCCCCc1n/c(=N\Cc2cccnc2)sn1-c1ccccc1 +Br.Cc1n/c(=N\Cc2cccnc2)sn1-c1ccccc1 +Br.OCC/N=c1\nc(-c2cccc3ccccc23)n(-c2ccccc2)s1 +Br.c1ccc(-n2s/c(=N/Cc3cccnc3)nc2-c2cccc3ccccc23)cc1 +Br.OCC/N=c1\nc(-c2ccccc2)n(-c2cccc3ccccc23)s1 +Br.c1ccc(-c2n/c(=N\Cc3cccnc3)sn2-c2cccc3ccccc23)cc1 +Br.FC(F)(F)c1ccc(-c2n/c(=N\Cc3cccnc3)sn2-c2ccccc2)cc1 +Br.COc1ccc(-c2n/c(=N\c3ccccc3)sn2-c2ccccc2)cc1 +Br.CCCCC/N=c1\nc(-c2ccc(OC)cc2)n(-c2ccccc2)s1 +Br.CCOC(=O)C/N=c1\nc(-c2ccc(OC)cc2)n(-c2ccccc2)s1 +Br.COc1ccc(-c2n/c(=N\CCO)sn2-c2ccccc2)cc1 +Br.COc1ccc(-c2n/c(=N\Cc3cccnc3)sn2-c2ccccc2)cc1 +Br.COc1ccc(-n2s/c(=N/CCO)nc2-c2ccccc2)cc1 +Br.CCOC(=O)C/N=c1\nc(-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2)s1 +Br.O=[N+]([O-])c1ccc(-n2s/c(=N/Cc3cccnc3)nc2-c2ccccc2)cc1 +Br.CCOC(=O)C/N=c1\nc(-c2ccccc2)n(-c2ccc(OC)cc2)s1 +Br.COc1ccc(-n2s/c(=N/Cc3cccnc3)nc2-c2ccccc2)cc1 +Br.c1ccc(-c2n/c(=N\C3CCCCC3)sn2-c2ccccc2)cc1 +Br.c1ccc(/N=c2/nc(-c3ccccc3)n(-c3ccccc3)s2)cc1 +Br.CCCCC/N=c1\nc(-c2ccccc2)n(-c2ccccc2)s1 +Br.N=c1nc(-c2ccccc2)n(-c2ccccc2)s1 +Br.OCC/N=c1\nc(-c2ccccc2)n(-c2ccccc2)s1 +Br.CCOC(=O)C/N=c1\nc(-c2ccccc2)n(-c2ccccc2)s1 +Br.c1ccc(-c2n/c(=N\Cc3cccnc3)sn2-c2ccccc2)cc1 +CCCCn1c(=O)sn(CC)c1=O +CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC)c1=O +C[C@H](/C=C\C(F)(F)F)Oc1cc(-c2cc(-c3cc(CN(C)C)cs3)cnc2N)ccc1C(N)=O +CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccccc4)nc23)cc1 +CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4ccccc4)nc23)cc1 +CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4ccc(F)cc4)nc23)cc1 +CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4ccc(F)cc4F)nc23)cc1 +CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4cccs4)nc23)cc1 +CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4ccsc4)nc23)cc1 +CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4ccoc4)nc23)cc1 +O=C(NCCc1ccc(F)nc1)c1ccnc2[nH]c(-c3ccc(F)cc3)nc12 +O=C(Nc1cccnc1)c1ccnc2[nH]c(-c3ccc(F)cc3)nc12 +O=C(NCCCc1ccc(Cl)nc1)c1ccnc2[nH]c(-c3ccc(F)cc3)nc12 +O=C(NCCc1cccc(O)c1)c1ccnc2[nH]c(-c3ccc(F)cc3)nc12 +CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4ccc(F)cc4)nc23)cc1 +CN(C)S(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4ccc(F)cc4)nc23)cc1 +CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4ccc(Cl)cc4)nc23)cc1 +CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4ccoc4)nc23)cc1 +CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4cccs4)nc23)cc1 +CN(C)S(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4ccsc4)nc23)cc1 +O=C(NCCc1cccnc1Cl)c1ccnc2[nH]c(-c3ccoc3)nc12 +Cc1ccncc1NC(=O)c1ccnc2[nH]c(N3CCC(c4ccccc4)C3)nc12 +CCN(CC)c1ccc(-c2nc3c(C(=O)Nc4cnccc4C)ccnc3[nH]2)cc1 +COc1ccncc1NC(=O)c1ccnc2[nH]c(-c3ccc(F)cc3)nc12 +CCOc1ccncc1NC(=O)c1ccnc2[nH]c(-c3ccc(F)cc3)nc12 +Cc1ccc(NC(=O)c2ccnc3[nH]c(-c4ccc(F)cc4)nc23)cn1 +COc1ccc(-c2nc3c(C(=O)Nc4cnccc4C)ccnc3[nH]2)cc1 +COc1cccc(-c2nc3c(C(=O)Nc4cnccc4C)ccnc3[nH]2)c1 +CCOc1ccncc1NC(=O)c1ccnc2[nH]c(-c3cccnc3)nc12 +CCOc1ccncc1NC(=O)c1ccnc2[nH]c(-c3cccc(OC)c3)nc12 +COc1ccncc1NC(=O)c1ccnc2[nH]c(-c3cccc(Cl)c3)nc12 +COc1ccncc1NC(=O)c1ccnc2[nH]c(-c3ccncc3)nc12 +CC(=O)O[C@H]1C[C@@H](O)C[C@H](O)C[C@@H](O)[C@@H]2O[C@H]2[C@@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)O[C@H]2CC[C@H](O[C@@H]3CC[C@@H](OC(=O)[C@H](C)[C@@H](O)/C(C)=C/c4ccc5c(c4)C(=O)C=CC5=O)[C@H](C)O3)[C@H](C)O2)OC(=O)/C=C/[C@H](C)[C@@H](O)C[C@H](O)/C=C/CC[C@@H](C)[C@@H](O)[C@H](O)[C@@]2(O)O[C@@H](C1)C[C@@H](O)[C@@H]2O +CC(=O)Nc1ccc2ccn(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1 +CC(=O)Nc1ccc2cnn(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1 +CC(=O)Nc1cnc2ccn(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1 +CC(=O)Nc1ccc2ccn(-c3cc(NCCCN(C)C)n4ncc(C#N)c4n3)c2c1 +CC(=O)N(C)c1ccc2ccn(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1 +CC(=O)Nc1ccc2[nH]cc(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1 +CC(=O)Nc1ccc2c(c1)c(-c1cc(NC3CC3)n3ncc(C#N)c3n1)cn2CCC(=O)O +N#Cc1cccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)c1 +N#Cc1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1 +N#Cc1cccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)c1 +N#Cc1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1 +COC(=O)c1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1 +N#Cc1cccc(CSc2nnc(-c3ccncc3)o2)c1 +N#Cc1ccc(CSc2nnc(-c3ccncc3)o2)cc1 +c1cc(-c2nnn[nH]2)ccc1CSc1nnc(-c2ccc3c(c2)OCO3)o1 +c1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)cc1 +N#Cc1cc(F)ccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1 +N#Cc1ccccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1 +N#Cc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)cc1 +N#Cc1ccccc1-c1ccc(CSc2nnc(-c3ccncc3)o2)cc1 +COCC1COc2ccc(-c3nnc(SCc4ccc(-c5ccccc5C#N)cc4)o3)cc2O1 +COC[C@@H]1COc2ccc(-c3nnc(SCc4ccc(-c5ccccc5C#N)cc4)o3)cc2O1 +COC[C@H]1COc2ccc(-c3nnc(SCc4ccc(-c5ccccc5C#N)cc4)o3)cc2O1 +CN(C)C[C@@H](OC(=O)N1Cc2c(NC(=O)C(C)(C)C)n[nH]c2C1(C)C)c1ccccc1 +N#Cc1ccc2nc(Nc3ccc(Oc4ncccc4C(F)(F)F)cc3)[nH]c2c1 +N#Cc1ccc2nc(Nc3ccc(-c4ccccc4)cc3)[nH]c2c1 +N#Cc1ccc2nc(Nc3ccc(-c4cccnc4F)cc3)[nH]c2c1 +CC(C)(C)c1ccc(Nc2nc3ccc(C#N)cc3[nH]2)cc1 +Cc1ccc(Nc2nc3ccc(C#N)cc3[nH]2)cc1 +CC(C)(O)c1ccc(Nc2nc3ccc(C#N)cc3[nH]2)cc1 +Cn1cc(Nc2ncc(Br)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)cn1 +CCN(CC)S(=O)(=O)c1cc(Nc2nccc(-c3ccnc(-c4ccc(NC(=O)NC)cc4)c3)n2)ccc1Cl +N[C@H]1CC[C@H](Nc2cc(Nc3ccc(F)c(Cl)c3)n3nccc3n2)CC1 +COc1cc(C2=C(c3c[nH]c4cnccc34)C(=O)NC2=O)cc(OC)c1OC +COc1cnc(COc2cc(F)c(F)cc2C)cc1-c1cc2c([nH]1)CCNC2=O +COc1cnc(COc2ccc(F)cc2C)cc1-c1cc2c([nH]1)CCNC2=O +COc1cnc(COc2ccc(F)c(F)c2)cc1-c1cc2c([nH]1)CCNC2=O +COc1cnc(COc2ccc(F)cc2F)cc1-c1cc2c([nH]1)CCNC2=O +COc1cnc(COc2ccc(F)cc2)cc1-c1cc2c([nH]1)CCNC2=O +COc1cnc(COc2ccc(F)cc2)nc1-c1cc2c([nH]1)CCNC2=O +COc1cnc(Nc2ccccc2)nc1-c1cc2c([nH]1)CCNC2=O +COc1cnc(NCc2ccccc2)nc1-c1cc2c([nH]1)CCNC2=O +COc1cnc(CCc2ccc(F)cc2)nc1-c1cc2c([nH]1)CCNC2=O +COc1cnc(/C=C/c2ccc(F)cc2)nc1-c1cc2c([nH]1)CCNC2=O +COc1cnc(-c2cnc3ccccc3c2)nc1-c1cc2c([nH]1)CCNC2=O +O=C1CC(c2ccco2)Sc2ccccc2N1Cc1cccc(Cl)c1 +CCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](COP(=O)(O)O)C(=O)N1CCC[C@@H]1C(=O)O +Cc1ccc(-c2c[nH]c(C3COCCN3Cc3c[nH]c4ccccc34)n2)cc1 +C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O +O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21 +COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O +O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 +O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 +N#Cc1cccc(C(=O)c2sc3nc(N)c(C#N)c(-c4ccccc4Cl)c3c2N)c1 +N#Cc1c(N)nc2sc(C(=O)c3cccc(Cl)c3)c(N)c2c1-c1ccccc1Cl +N#Cc1c(N)nc2sc(C(=O)c3cccc(Cl)c3)c(N)c2c1-c1ccccc1Br +N#Cc1c(N)nc2sc(C(=O)c3cccc(Cl)c3)c(N)c2c1-c1ccccc1I +COc1ccc(CCNc2ncc(C(=O)NCCCN3CCCC3=O)c(NC3CCCC3)n2)cc1OC +Cc1cc(-c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)on1 +CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2N[C@@H]2COC[C@H]2O)CC1 +CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)CC1 +CN1CCC(NC(=O)c2cnc(NCc3cc(Cl)ccc3Cl)nc2NC2CCCC2)CC1 +COc1ccccc1CNc1ncc(C(=O)NC2CCN(C)CC2)c(NC2CCCC2)n1 +O=C1CC(c2ccc(Br)cc2)Sc2ccccc2N1Cc1ccccc1[N+](=O)[O-] +O=C1CC(c2ccc(Cl)cc2)Sc2ccccc2N1Cc1ccccc1[N+](=O)[O-] +O=C1CC(c2ccc(F)cc2)Sc2ccccc2N1Cc1ccccc1[N+](=O)[O-] +O=C1CC(Cc2ccccc2)Sc2ccccc2N1Cc1ccccc1[N+](=O)[O-] +O=C(CN1C(=O)CC(c2ccccc2)Sc2ccccc21)c1cccc(Cl)c1 +COC(=O)c1cccc(CN2C(=O)CC(c3ccccc3)Sc3ccccc32)c1 +COc1ccc(CN2C(=O)CC(c3ccccc3)Sc3ccccc32)cc1 +Cc1ccccc1CN1C(=O)CC(c2ccccc2)Sc2ccccc21 +O=C1CC(c2ccccc2)Sc2ccccc2N1Cc1ccccc1Br +O=C1CC(c2ccccc2)Sc2ccccc2N1Cc1ccccc1[N+](=O)[O-] +O=C1CC(c2ccccc2)Sc2ccccc2N1Cc1ccccc1 +O=C1CC(c2ccco2)Sc2ccccc2N1Cc1ccccc1 +O=C1CC(c2cccs2)Sc2ccccc2N1Cc1ccccc1 +CN1C(=O)CC(c2cccs2)Sc2ccccc21 +O=C1CC(c2cccs2)Sc2ccccc2N1 +O=C1Nc2ccccc2/C1=C/c1c[nH]nc1-c1ccccc1[N+](=O)[O-] +Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1ccccc1[N+](=O)[O-] +O=C1NC(=O)C(c2cn3c4c(cc(F)cc24)CN(C(=O)N2CCOCC2)CC3)=C1c1coc2ccccc12 +O=C1NC(=O)C(c2cn3c4c(cc(F)cc24)CN(C(=O)N2CCC(N4CCCCC4)CC2)CC3)=C1c1coc2ccccc12 +O=C1NC(=O)C(c2cn3c4c(cc(F)cc24)CN(C(=O)N2CCCCC2)CC3)=C1c1coc2ccccc12 +O=C1NC(=O)C(c2cn3c4c(cccc24)CN(C(=O)Cc2ccncc2)CC3)=C1c1coc2ccccc12 +O=C1NC(=O)C(c2cn3c4c(cccc24)CN(C(=O)c2cnccn2)CC3)=C1c1coc2ccccc12 +O=C1NC(=O)C(c2cn3c4c(cc(Br)cc24)CNCC3)=C1c1coc2ccccc12 +O=C1NC(=O)C(c2cn3c4c(cc(F)cc24)CNCC3)=C1c1coc2ccccc12 +O=C1NC(=O)C(c2cn3c4c(cccc24)CNCC3)=C1c1coc2ccccc12 +COCCc1cccc2c(C3=C(c4coc5ccccc45)C(=O)NC3=O)cn(CCOC)c12 +Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cccc(CCOC(C)(C)C)c21 +COCCc1cccc2c(C3=C(c4coc5ccccc45)C(=O)NC3=O)cn(C)c12 +Cn1cc(C2=C(c3cnc4ccccn34)C(=O)NC2=O)c2cc(Br)ccc21 +Cn1cc(C2=C(c3cnc4ccccn34)C(=O)NC2=O)c2cc3c(cc21)OCO3 +COCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(OC)ncc21 +COc1cc2c(C3=C(c4coc5ccccc45)C(=O)NC3=O)cn(C)c2cn1 +COCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cccnc21 +Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cccnc21 +COCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(Br)cnc21 +Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(Br)cnc21 +COCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(F)c(F)cc21 +COCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(Br)ccc21 +COCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(F)ccc21 +COCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2ccccc21 +CNCCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(F)ccc21 +CNCCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(Br)ccc21 +NCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(F)ccc21 +NCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(Br)ccc21 +O=C1NC(=O)C(c2cn(CCCO)c3ccc(F)cc23)=C1c1coc2ccccc12 +O=C1NC(=O)C(c2cn(CCO)c3ccc(F)cc23)=C1c1coc2ccccc12 +O=C1NC(=O)C(c2cn(CCO)c3ccc(Br)cc23)=C1c1coc2ccccc12 +N#Cc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)cc1 +Fc1cc(F)cc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)c1 +c1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)cc1 +N#Cc1cccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)c1 +Fc1cc(F)cc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)c1 +COc1ccc(-c2ccc(CSc3nnc(-c4ccncc4)o3)cc2)cc1 +O=[N+]([O-])c1ccccc1-c1ccc(CSc2nnc(-c3ccncc3)o2)cc1 +O=[N+]([O-])c1cccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)c1 +N#Cc1ccc(-c2ccc(CSc3nnc(-c4ccncc4)o3)cc2)cc1 +COc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)cc1 +O=[N+]([O-])c1ccccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1 +O=[N+]([O-])c1cccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)c1 +N#Cc1cccc(-c2ccc(CSc3nnc(-c4ccncc4)o3)cc2)c1 +c1ccc(-c2ccc(CSc3nnc(-c4ccncc4)o3)cc2)cc1 +COc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)cc1 +N#Cc1cc(F)ccc1-c1ccc(CSc2nnc(-c3ccncc3)o2)cc1 +CC(=O)Nc1cc(-c2nnc(SCc3ccccc3)o2)ccn1 +COc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)c(C#N)c1 +N#Cc1cccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)c1 +O=[N+]([O-])c1ccccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1 +CC(=O)Nc1cc(-c2nnc(SCc3cccc(C#N)c3)o2)ccn1 +CC(=O)Nc1cc(-c2nnc(SCc3ccc(-c4ccccc4C#N)cc3)o2)ccn1 +COc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)c(C#N)c1 +CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C +c1nc(N2CCC3(CCCNC3)CC2)c2nc[nH]c2n1 +c1nc(N2CCC3(CCCCN3)CC2)c2nc[nH]c2n1 +Cn1cc(-c2nc(-c3cn(C)c4ncccc34)cs2)c2cc(F)ccc21 +Cn1cc(-c2csc(-c3c[nH]c4ccccc34)n2)c2cccnc21 +Cn1cc(-c2nc(-c3c[nH]c4ncccc34)cs2)c2cc(F)ccc21 +Cn1c(NCC(=O)c2cccc(C#N)c2)nc(-c2ccncc2)cc1=O +Cc1cccc(C(=O)CNc2nc(-c3ccncc3)cc(=O)n2C)c1 +Cn1c(NCC(=O)c2cccc(Cl)c2)nc(-c2ccncc2)cc1=O +Cn1c(NCC(=O)c2ccc(F)cc2)nc(-c2ccncc2)cc1=O +Cn1c(NCC(=O)c2cccc(F)c2)nc(-c2ccncc2)cc1=O +Cn1c(NCC(=O)c2ccccc2F)nc(-c2ccncc2)cc1=O +Cn1c(N(CCCCCN)CCc2ccccc2)nc(-c2ccncc2)cc1=O +Cn1c(N(CCCCN)CCc2ccccc2)nc(-c2ccncc2)cc1=O +Cn1c(NCC(=O)c2ccccc2)nc(-c2ccncc2)cc1=O +Cn1c(NCC(O)c2ccccc2)nc(-c2ccncc2)cc1=O +Cn1c(NCCC2CCCCC2)nc(-c2ccncc2)cc1=O +Cn1c(NCCc2ccccc2)nc(-c2ccncc2)cc1=O +Cn1c(OCCc2ccccc2)nc(-c2ccncc2)cc1=O +O=c1cc(-c2ccncc2)nc(CCCc2ccccc2)n1Cc1ccccc1 +CCCn1c(CCCc2ccccc2)nc(-c2ccncc2)cc1=O +CCn1c(CCCc2ccccc2)nc(-c2ccncc2)cc1=O +Cn1c(CCCc2ccccc2)nc(-c2ccncc2)cc1=O +O=c1cc(-c2ccncc2)nc(CCCc2ccccc2)[nH]1 +O=c1cc(-c2ccncc2)nc(CCc2ccccc2)[nH]1 +O=c1cc(-c2ccncc2)nc(Cc2ccccc2)[nH]1 +O=c1cc(-c2ccncc2)nc(-c2ccccc2)[nH]1 +CC(C)Cc1nc(-c2ccncc2)cc(=O)[nH]1 +CC(C)c1nc(-c2ccncc2)cc(=O)[nH]1 +CCCCc1nc(-c2ccncc2)cc(=O)[nH]1 +Cc1nc(-c2ccncc2)cc(=O)[nH]1 +Cn1c(N2CCO[C@@H](c3c(F)cccc3Cl)C2)nc(-c2ccncn2)cc1=O +Cn1c(N2CCO[C@@H](c3ccc(C#N)cc3F)C2)nc(-c2ccncn2)cc1=O +COc1cccc(OC)c1[C@H]1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCO1 +COc1cc(F)ccc1[C@H]1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCO1 +COc1ccccc1[C@H]1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCO1 +Cn1c(N2CCO[C@@H](c3ccccc3F)C2)nc(-c2ccncn2)cc1=O +COc1cccc([C@H]2CN(c3nc(-c4ccncn4)cc(=O)n3C)CCO2)c1 +COc1ccc([C@H]2CN(c3nc(-c4ccncn4)cc(=O)n3C)CCO2)cc1 +Cn1c(N2CCO[C@@H](c3ccc(C#N)cc3)C2)nc(-c2ccncn2)cc1=O +Cn1c(N2CCO[C@@H](c3ccc(F)cc3)C2)nc(-c2ccnc(Cl)c2)cc1=O +COc1cnccc1-c1cc(=O)n(C)c(N2CCO[C@@H](c3ccc(F)cc3)C2)n1 +Cc1cnccc1-c1cc(=O)n(C)c(N2CCO[C@@H](c3ccc(F)cc3)C2)n1 +Cn1c(N2CCO[C@@H](c3ccc(F)cc3)C2)nc(-c2ccncc2Cl)cc1=O +Cn1c(N2CCO[C@@H](c3ccc(F)cc3)C2)nc(-c2ccncc2F)cc1=O +Cn1c(N2CCO[C@H](c3ccc(F)cc3)C2)nc(-c2ccncc2)cc1=O +Cn1c(N2CCO[C@@H](c3ccc(F)cc3)C2)nc(-c2ccncc2)cc1=O +Cn1c(N2CCOC(c3ccc(F)cc3)C2)nc(-c2ccncc2)cc1=O +Cn1c(N2CCOC(c3ccccc3)C2)nc(-c2ccncc2)cc1=O +O=Nc1c(-c2c(O)[nH]c3cc(Br)ccc23)[nH]c2ccccc12 +Cc1nn(-c2ccc(Cl)cc2Cl)c2c1c1c(c3cccn32)C(=O)NC1=O +Cc1nn(-c2ccccc2Cl)c2c1c1c(c3cccn32)C(=O)NC1=O +Cc1ccccc1-n1nc(C)c2c3c(c4cccn4c21)C(=O)NC3=O +Cc1nn(-c2ccccc2)c2c1c1c(c3cccn32)C(=O)NC1=O +COc1ccccc1-n1ncc2c3c(c4cccn4c21)C(=O)NC3=O +Cc1ccccc1-n1ncc2c3c(c4cccn4c21)C(=O)NC3=O +O=C1NC(=O)c2c1c1cnn(-c3ccccc3Cl)c1n1cccc21 +O=C1NC(=O)c2c1c1cnn(-c3ccccc3)c1n1cccc21 +O=C1Nc2cc(Br)ccc2/C1=c1/[nH]c2ccccc2/c1=C\O +CS(=O)(=O)O.O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1 +CC(C)(C)CNC(=O)CC1CNC(=O)c2cc(-c3ccncc3)cn21 +O=C(CC1CNC(=O)c2cc(-c3cn[nH]c3)cn21)NCc1cccc(F)c1 +O=C1/C(=C\c2ccc(O)c(O)c2)Oc2ccccc21 +CCCCCCCCCCCC(=O)NNC(=O)C1Sc2ccccc2N(CC)C1=O +CCCCCCCCCCCC(=O)NNC(=O)C1Sc2ccccc2N(Cc2ccccc2)C1=O +CCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](COP(=O)(O)O)C(=O)N1CCC[C@H]1C(N)=O +COc1cc(NCCCN)c2nccc(C)c2c1Oc1cccc(C(F)(F)F)c1 +COc1cc(NCc2ccc(O)cc2)c2nccc(C)c2c1Oc1cccc(C(F)(F)F)c1 +COc1cc(NCc2cccc3cccnc23)c2nccc(C)c2c1Oc1cccc(C(F)(F)F)c1 +Cc1ccnc2c(NCc3ccc(O)cc3)cc(O)c(Oc3cccc(C(F)(F)F)c3)c12 +COc1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)cc1 +Cn1c(N2CCOCC2)nc(-c2ccncc2F)cc1=O +CC(C)C1CN(c2nc(-c3ccncc3F)cc(=O)n2C)CCO1 +CCCCC1CN(c2nc(-c3ccncc3F)cc(=O)n2C)CCO1 +Cn1c(N2CCOC(C3CCC3)C2)nc(-c2ccncc2F)cc1=O +C[C@@H]1COCCN1c1nc(-c2ccncc2F)cc(=O)n1C +CC[C@@H]1COCCN1c1nc(-c2ccncc2F)cc(=O)n1C +CC(C)[C@@H]1COCCN1c1nc(-c2ccncc2F)cc(=O)n1C +C[C@H]1COCCN1c1nc(-c2ccncc2F)cc(=O)n1C +CC[C@H]1COCCN1c1nc(-c2ccncc2F)cc(=O)n1C +Cn1c(N2CCO[C@@H](c3ccc(F)cc3)C2)nc(-c2ccncn2)cc1=O +C[C@@H]1CN(c2nc(-c3ccncc3F)cc(=O)n2C)[C@H](C)CO1 +C[C@H]1CN(c2nc(-c3ccncc3F)cc(=O)n2C)[C@H](C)CO1 +C[C@@H]1OCCN(c2nc(-c3ccncc3F)cc(=O)n2C)[C@H]1C +C[C@H]1OCCN(c2nc(-c3ccncc3F)cc(=O)n2C)[C@@H]1C +CC1N(c2nc(-c3ccncc3F)cc(=O)n2C)CCOC1(C)C +Cn1c(N2CCO[C@@H]3CCC[C@H]32)nc(-c2ccncc2F)cc1=O +Cn1c(N2CCO[C@H]3CCC[C@@H]32)nc(-c2ccncc2F)cc1=O +Cn1c(N2CCO[C@@H]3CCCC[C@H]32)nc(-c2ccncc2F)cc1=O +Cn1c(N2CCO[C@@H]3COC[C@H]32)nc(-c2ccncc2F)cc1=O +NC(=O)c1ccc(-c2ccnc(NC(=O)C3CC3)c2)nn1 +CC(C)Oc1nc(-c2ccnc(NC(=O)C3CC3)c2)ncc1C(N)=O +COc1nc(-c2ccnc(NC(=O)C3CC3)c2)ncc1C(N)=O +NC(=O)c1cnc(-c2ccnc(NC(=O)C3CC3)c2)cn1 +Cn1nc(C(N)=O)cc1-c1ccnc(NC(=O)C2CC2)c1 +CC(C)Oc1cc(-c2ccnc(NC(=O)C3CC3)c2)ncc1C(N)=O +NC(=O)c1cnc(-c2ccnc(NC(=O)C3CC3)c2)cc1OCC(F)(F)F +COc1cc(-c2ccnc(NC(=O)C3CC3)c2)ncc1C(N)=O +COc1cc(-c2ccnc(NC(=O)C3CC3)c2)cnc1C(N)=O +NC(=O)c1ccc(-c2ccnc(NC(=O)C3CC3)c2)cn1 +O=C(Nc1cc(-c2ccc3ccccc3c2)ccn1)C1CC1 +O=C(Nc1cc(-c2ccc3ncccc3c2)ccn1)C1CC1 +O=C(Nc1cc(-c2ccc3ccncc3c2)ccn1)C1CC1 +O=C(Nc1cc(-c2ccc3cccnc3c2)ccn1)C1CC1 +O=C1CCCc2cc(-c3ccnc(NC(=O)C4CC4)c3)ccc2N1 +O=C1NCCOc2cc(-c3ccnc(NC(=O)C4CC4)c3)ccc21 +O=C1NCCCc2cc(-c3ccnc(NC(=O)C4CC4)c3)ccc21 +O=C1NCc2cc(-c3ccnc(NC(=O)C4CC4)c3)ccc21 +O=C1NCCc2cc(-c3ccnc(NC(=O)C4CC4)c3)ccc21 +COc1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1C(N)=O +NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OC1CCC1 +NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCC1CC1 +CC(C)Oc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(N)=O +COc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(N)=O +Cc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(N)=O +NC(=O)c1cnc(-c2ccnc(NC(=O)C3CC3)c2)s1 +N#Cc1ccc(N2CC[C@@H](Nc3c(C(N)=O)cnc4[nH]ccc34)[C@@H](F)C2)nc1 +N#Cc1ccnc(Nc2cc(C3CCN(C4COC4)CC3)n(C3CCCC3)n2)c1 +NC(=O)c1cc(F)ccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1 +Cc1cc(-c2ccccc2Cl)nc(Nc2n[nH]c3ncc(F)cc23)c1C +COc1cc(C2=C(c3cn(CCCOC(=O)C(N)CC(C)C)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC +COc1cc(C2=C(c3cn(CCCNC(=O)C(N)CC(C)C)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC +COc1cc(F)ccc1-c1ccnc(NC(=O)[C@H]2CCC[C@@H](NC(C)=O)C2)c1 +Cc1cc(Nc2n[nH]c3ncc(F)cc23)nc(-c2ccccc2)c1C +COc1cc(F)ccc1-c1ccnc(NC(=O)C2CCC(NC(C)=O)C2)c1 +Cc1cc(Nc2n[nH]c3ncc(F)cc23)nc(-c2ccccc2Cl)c1 +COc1cc(C2=C(c3cn(CCOC(=O)C(N)CC(C)C)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC +Fc1cnc2[nH]nc(Nc3cc(C(F)(F)F)cc(-c4ccccc4Cl)n3)c2c1 +Cc1cc(Nc2n[nH]c3ncc(F)cc23)nc(-c2ccccc2Cl)c1C +COc1ccc2c(c1C(C)N1CCNCC1)O/C(=C\c1n[nH]c3ncccc13)C2=O +COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4ccccc4C)cc23)CC1 +COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4ccccc4F)cc23)CC1 +COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4ccccc4)cc23)CC1 +Cc1ccc(-c2ccc3[nH]nc(C(=O)NCC4CCN(CCc5ccccc5)CC4)c3c2)cn1 +COc1ccncc1-c1ccc2[nH]nc(C(=O)NCC3CCN(CCc4ccccc4)CC3)c2c1 +O=C(NCC1CCN(CCc2ccccc2)CC1)c1n[nH]c2ccc(-c3cccnc3)cc12 +O=C(NCC1CCN(CCc2ccccc2)CC1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12 +O=C(NCC1CCN(CCc2ccccc2)CC1)c1n[nH]c2ccc(-c3ccccc3F)cc12 +COc1ccc2[nH]nc(C(=O)NCC3CCN(CCCN4C[C@H](C)O[C@H](C)C4)CC3)c2c1 +COc1ccc2[nH]nc(C(=O)NCC3CCN(CCN4C[C@H](C)O[C@H](C)C4)CC3)c2c1 +COC(=O)c1ccoc1CN1CCC(CNC(=O)c2n[nH]c3ccc(OC)cc23)CC1 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+COc1ccc2[nH]nc(C(=O)NCC3CCN(CCCN(C)C)CC3)c2c1 +COc1ccc2[nH]nc(C(=O)NCC3CCN(CCNS(C)(=O)=O)CC3)c2c1 +COCCN1CCC(CNC(=O)c2n[nH]c3ccc(OC)cc23)CC1 +COc1ccc2[nH]nc(C(=O)NCC3CCN(CCCC(=O)O)CC3)c2c1 +COc1ccc2[nH]nc(C(=O)NCC3CCN(CC(=O)O)CC3)c2c1 +COc1ccc2[nH]nc(C(=O)NCC3CCN(C)CC3)c2c1 +COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4ccc(OC)cc4)cc23)CC1 +COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4cccnc4)cc23)CC1 +COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4cnccc4OC)cc23)CC1 +COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4cncc(OC)c4)cc23)CC1 +COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4ccc(OC)nc4)cc23)CC1 +COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4cccnc4OC)cc23)CC1 +COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4ccc(C)nc4)cc23)CC1 +O=C([O-])c1ccc(CN2CCC(CNC(=O)c3n[nH]c4ccc(Br)cc34)CC2)o1.[Na+] +CCOC(=O)c1ccc(CN2CCC(CNC(=O)c3n[nH]c4ccc(Br)cc34)CC2)o1 +COc1ccc(-c2ccc3[nH]nc(C(=O)NCC4CCN(Cc5ccc(C(=O)O)o5)CC4)c3c2)cc1 +COc1ccncc1-c1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(C(=O)O)o4)CC3)c2c1 +COc1ncccc1-c1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(C(=O)O)o4)CC3)c2c1 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+Cl.Cn1c(N2CCN[C@H](c3ccc(Cl)cc3)C2)nc(-c2ccncn2)cc1=O +Cl.Cn1c(N2CCN[C@@H](c3ccc(Cl)cc3)C2)nc(-c2ccncn2)cc1=O +Cl.Cn1c(N2CCN[C@H](c3ccc(Cl)cc3)C2)nc(-c2ccncc2)cc1=O +Cl.Cn1c(N2CCN[C@@H](c3ccc(Cl)cc3)C2)nc(-c2ccncc2)cc1=O +COc1cc(F)ccc1C1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1C(C)=O +COc1cc(F)ccc1C1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1C(C)=O +COc1cc(F)ccc1C1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1Cc1ccccc1.Cl +COc1cc(F)ccc1C1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1Cc1ccccc1.Cl +COc1cc(F)ccc1C1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1C.Cl +COc1cc(F)ccc1C1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1C.Cl +Cn1c(N2CCNC(c3ccccc3Br)C2)nc(-c2ccncn2)cc1=O +Cn1c(N2CCNC(c3ccc(Cl)c(Cl)c3)C2)nc(-c2ccncn2)cc1=O +Cn1c(N2CCNC(c3ccc(Cl)c(Cl)c3)C2)nc(-c2ccncc2)cc1=O +COc1ccc(C2CN(c3nc(-c4ccncn4)cc(=O)n3C)CCN2)cc1OC +COc1ccc(C2CN(c3nc(-c4ccncc4)cc(=O)n3C)CCN2)cc1OC +COc1cccc(C2CN(c3nc(-c4ccncc4)cc(=O)n3C)CCN2)c1.Cl +COc1cccc(C2CN(c3nc(-c4ccncn4)cc(=O)n3C)CCN2)c1.Cl +Cl.Cn1c(N2CCNC(c3cccc(F)c3)C2)nc(-c2ccncc2)cc1=O +Cl.Cn1c(N2CCNC(c3cccc(F)c3)C2)nc(-c2ccncn2)cc1=O +Cn1c(N2CCNC(c3cccc(Cl)c3)C2)nc(-c2ccncc2)cc1=O +Cn1c(N2CCNC(c3cccc(Cl)c3)C2)nc(-c2ccncn2)cc1=O +Cl.Cn1c(N2CCNC(c3cccc(Br)c3)C2)nc(-c2ccncn2)cc1=O +COc1ccc(C2CN(c3nc(-c4ccncc4)cc(=O)n3C)CCN2)cc1.Cl +COc1ccc(C2CN(c3nc(-c4ccncn4)cc(=O)n3C)CCN2)cc1.Cl +Cn1c(N2CCNC(c3ccc(F)cc3)C2)nc(-c2ccncc2)cc1=O +Cn1c(N2CCNC(c3ccc(F)cc3)C2)nc(-c2ccncn2)cc1=O +Cn1c(N2CCNC(c3ccc(Cl)cc3)C2)nc(-c2ccncc2)cc1=O +Cn1c(N2CCNC(c3ccc(Cl)cc3)C2)nc(-c2ccncn2)cc1=O +Cl.Cn1c(N2CCNC(c3ccc(Br)cc3)C2)nc(-c2ccncc2)cc1=O +Cl.Cn1c(N2CCNC(c3ccc(Br)cc3)C2)nc(-c2ccncn2)cc1=O +Cl.Cn1c(N2CCNC(c3ccc(C#N)cc3)C2)nc(-c2ccncc2)cc1=O +Cl.Cn1c(N2CCNC(c3ccc(C#N)cc3)C2)nc(-c2ccncn2)cc1=O +COc1cc(F)cc(F)c1C1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1.Cl +COc1cc(F)cc(F)c1C1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1.Cl +Cc1cc(F)ccc1C1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1.Cl +O=C(O)c1ccc(-c2ccnc(Nc3cccc(-c4ccccc4)c3)n2)cc1 +NC(=O)c1ccc(-c2ccnc(Nc3cccc(-c4ccccc4)c3)n2)cc1 +NC(=O)c1ccc(-c2ccnc(Nc3cc(-c4ccccc4)ccc3F)n2)cc1 +COc1ccccc1Nc1ncc(F)c(-c2ccc(C(N)=O)c(C(C)C)c2)n1 +COc1ccccc1Nc1ncc(Cl)c(-c2ccc(C(N)=O)c(C(C)C)c2)n1 +COc1ccccc1Nc1nccc(-c2ccc(C(=O)O)c(C(C)C)c2)n1 +COc1ccccc1Nc1ncc(F)c(-c2ccc(C(=O)O)c(C(C)C)c2)n1 +O=C(/C=C/c1ccc(O)c(O)c1)c1cccnc1 +O=C(Nc1cc(-c2ccc(O)cc2)cc2[nH]ncc12)C1CC1 +O=C(Nc1cc(-c2ccccc2)cc2[nH]ncc12)C1CC1 +O=C(Nc1cc(-c2cccc(O)c2)cc2[nH]ncc12)C1CC1 +O=C(Nc1cc(-c2cccc(O)c2)cc2[nH]ncc12)c1ccccn1 +O=C(Nc1cc(-c2cccc3[nH]ccc23)cc2[nH]ncc12)C1CC1 +O=C(Nc1cc(-c2ccc(O)cc2)cc2[nH]ncc12)c1ccccn1 +O=CN1Cc2cc(F)cc3c(C4=C(c5cnc6ccccn56)C(=O)NC4=O)cn(c23)CC1N1CCCCC1 +CN(C)C1Cn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)CN1C=O +O=CN1Cc2cccc3c(C4=C(c5cnc6ccccn56)C(=O)NC4=O)cn(c23)CC1N1CCOCC1 +Cc1ccc2ncc(C3=C(c4cn5c6c(cccc46)CN(C=O)C(N4CCCCC4)C5)C(=O)NC3=O)n2c1 +O=CN1Cc2cccc3c(C4=C(c5cnc6ccccn56)C(=O)NC4=O)cn(c23)CC1N1CCCCC1 +CC(C)OC1Cn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)CN1C=O +CCNC(=O)c1nnn(-c2nonc2N)c1CN1CCCCC1 +COc1ccc2nc(Cl)c(/C=C3\SC(=O)NC3=O)cc2c1 +O=C1NC(=O)/C(=C/c2cc3ccccc3nc2Cl)S1 +O=C1NC(=O)/C(=C/c2ccc3c(c2)OCCO3)S1 +O=C1NC(=O)/C(=C/c2c(-c3ccccc3)[nH]c3ccccc23)S1 +O=C1NC(=O)/C(=C/c2cc3ccccc3s2)S1 +O=C1NC(=O)/C(=C/c2cccs2)S1 +O=C1NC(=O)/C(=C/c2ccncc2)S1 +O=C1NC(=O)/C(=C/c2cccnc2)S1 +CN(C)c1cccc(/C=C2\SC(=O)NC2=O)c1 +CN(C)c1ccccc1/C=C1\SC(=O)NC1=O +O=C1NC(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)S1 +COc1cc(/C=C2\SC(=O)NC2=O)ccc1O +COc1ccc(/C=C2\SC(=O)NC2=O)c(O)c1 +O=C1NC(=O)/C(=C/c2ccc(O)cc2)S1 +COc1ccncc1NC(=O)c1ccnc(NC(=O)C2CC2)c1 +O=C(Nc1cccnc1)c1ccnc2[nH]c(-c3ccsc3)nc12 +COc1ccc(-n2cnc3ccc(-c4n[nH]c(=S)o4)cc32)cc1 +CN(C)c1nc2ccc1CCCCn1cc(c3ccccc31)C1=C(C(=O)NC1=O)c1cn(c3ccccc13)CCC2 +O=C1NC(=O)N(c2ccccc2)/C1=C/Nc1ccc([N+](=O)[O-])cc1 +O=C1NC(=S)S/C1=C\c1ccccc1OCOc1ccccc1/C=C1/SC(=S)NC1=O +O=C1NC(=S)S/C1=C\c1cccc(OCCOc2ccc([N+](=O)[O-])cc2)c1 +O=C1NC(=S)S/C1=C\c1cccc(OCCOc2ccc(Br)cc2)c1 +O=C1NC(=S)S/C1=C\c1cccc(OCCOc2ccccc2)c1 +O=C1NC(=S)S/C1=C\c1cc(/N=N/c2ccccc2)ccc1O +O=C(Cc1ccc([N+](=O)[O-])cc1)N/N=C1\C(=O)Nc2cc(Br)ccc21 +Cc1cc2c(cc1Br)NC(=O)/C2=N\NC(N)=S +Cc1cc(Br)cc2c1NC(=O)/C2=N\NC(N)=S +O=C1Nc2ccc(I)cc2/C1=C1/S/C(=N/c2ccccc2)N(c2ccccc2)C1=O +O=C1N/C(=N\c2ccc(O)cc2)S/C1=C1\C(=O)Nc2ccc(Br)cc21 +O=C1Nc2ccccc2/C1=N/NC(=O)c1ccccc1O +O=C1N=C(Nc2ccccc2Cl)S/C1=C/c1ccc(Cl)cc1 +O=C(O)CCC(=O)N1N=C(c2c(O)nc3ccc(Cl)cc3c2-c2ccccc2)CC1c1ccco1 +CSc1cc(-c2ccccc2)nc2[nH]nc(N)c12 +O=C(COc1ccccc1)Nc1ccc(Oc2ccc3c(c2)C(=O)NC3=O)cc1 +O=C1NN(c2ccc(F)cc2)C(=O)/C1=C\c1cccc(OCc2ccccc2F)c1 +O=C(Nc1ccccc1)Nc1[nH]nc2nnc(-c3ccccc3)c(-c3ccccc3)c12 +O=C1N/C(=N\c2ccccc2Cl)S/C1=C/C=C/c1ccccc1 +Nc1n[nH]c(Nc2ccccc2)c1-c1nc2ccccc2s1 +O=C(O)c1ccc(NC2=C/C(=N/S(=O)(=O)c3ccc4ccccc4c3)c3ccccc3C2=O)cc1 +O=C1NC(=O)N(c2ccccc2)/C1=C/Nc1ccc(C(=O)O)cc1 +Cc1cccc(OCCOc2cccc(/C=C3\SC(=S)NC3=O)c2)c1 +Cc1ccc2c(c1Br)/C(=N/NC(N)=S)C(=O)N2 +O=C1Nc2ccccc2/C1=C1/S/C(=N/N=C2/C(=O)Nc3ccccc32)N(c2ccc(O)cc2)C1=O +Cc1ccc(CN2C(=O)C(c3cccc4ccccc34)Oc3ccccc32)cc1 +COc1ccc(CN2C(=O)C(c3cccc4ccccc34)Oc3ccccc32)cc1 +O=C1C(c2ccc3ccccc3c2)Oc2ccccc2N1Cc1ccc(F)cc1 +O=S(=O)(c1ccccc1)N1CC(c2cccc3ccccc23)Oc2ccccc21 +O=C1C(c2cccc3ccccc23)Oc2cc(F)ccc2N1Cc1ccc(F)cc1 +O=C1C(c2cccc3ccccc23)Oc2cc(N3CCOCC3)ccc2N1Cc1ccc(F)cc1 +O=C1C(c2cccc3ccccc23)Oc2cc3c(cc2N1Cc1ccc(F)cc1)OCO3 +CCN1C(=O)C(c2cccc3ccccc23)Oc2cc3c(cc21)OCO3 +O=C1C(c2ccc3ccccc3c2)Oc2cc3c(cc2N1Cc1ccccc1)OCO3 +O=C1Nc2cc3c(c(Cc4ccccc4)c2OC1c1ccccc1)OCO3 +CC(=O)Oc1[nH]c2ccccc2c1-c1ccc(C)cc1 +CC(=O)Oc1[nH]c2ccccc2c1-c1cccc2ccccc12 +CC(C)Nc1ccc2cnn(-c3cncc(-c4ccc(C(=O)O)cc4)n3)c2c1 +Cc1ccc2c(c1)CC[C@H]1[C@@](C)(CO)CCC[C@]21C +COc1cccc(OCc2cc(C)ccn2)c1-c1ccc2c(c1)CCNCC2 +Nc1n[nH]c2nc3ccccc3nc12 +COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(OCc3ccccc3)cc2)ccc1O +O=c1[nH]c(=O)c2cc[nH]c2[nH]1 +COc1ccc(CNC(=O)Nc2nc3ccc(C#N)cc3s2)cc1 +O=C1Nc2ccccc2/C1=C/c1ccccn1 +CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)[nH]1 +CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)n1C +O=C1NC(=O)c2ccccc21 +O=C(Nc1ncnc2oc(-c3cccnc3)cc12)C1CCCC1 +O=C(Nc1ncnc2oc(-c3cccnc3)cc12)C1CC1 +COc1ccc(-c2cc3c(NC(=O)C4CCCCC4)ncnc3o2)cc1 +CCCCCCCCCCCCCCCC(=O)NC1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1 +CCCCCCCCCCCCCCC(=O)NC1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1 +CCCCCCCCCCCC(=O)N1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1 +CCCCCCCCCCCCCC(=O)N1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1 +CCCCCCCCCCCCCCCC(=O)N1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1 +COc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC)cc2)cc1 +O=C(/C=C(O)/C=C/c1ccc(OCc2cccc(F)c2)cc1)/C=C/c1ccc(OCc2cccc(F)c2)cc1 +COc1ccc2[nH]nc(C(=O)NCC3CCN(CCc4ccc(O)cc4)CC3)c2c1 +CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)c(Cl)cn2)C1 +C#Cc1nc(Nc2ccccc2)nc2[nH]cnc12 +COc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=N)=O)c2)n1 +Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3c(C)[nH]nc3n2)c(OC(C)C)cc1C1CCN(C)CC1 +COC(=N)c1nc2ccc3ncnc(Nc4ccc(OC)cc4F)c3c2s1 +COC(=N)c1nc2ccc3ncnc(Nc4ccc(Cl)cc4Cl)c3c2s1 +Nc1cccc(-c2cc3c(Oc4cccc(O)c4)ncnc3[nH]2)c1 +CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@H]3CCO)nc12 \ No newline at end of file diff --git a/UltraFlow/data/chembl/P49841/visualize_dir/total_vs.sdf b/UltraFlow/data/chembl/P49841/visualize_dir/total_vs.sdf new file mode 100644 index 0000000000000000000000000000000000000000..2130efc5cba4d540c614cec36067a525166c281a --- /dev/null +++ b/UltraFlow/data/chembl/P49841/visualize_dir/total_vs.sdf @@ -0,0 +1,99473 @@ + + OpenBabel12012221253D + + 26 29 0 0 1 0 0 0 0 0999 V2000 + 107.3721 24.0584 -12.8520 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.7438 23.7805 -11.1375 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.9941 24.1886 -10.9000 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.8585 24.1071 -10.5313 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6077 23.3715 -10.5525 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.3989 23.9098 -10.7476 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.0008 25.1364 -11.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7018 25.7203 -12.4236 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9305 26.7973 -12.6979 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7863 26.6830 -12.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5966 27.4950 -12.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7436 28.6126 -13.1530 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7338 29.5098 -13.0776 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.5319 29.3545 -12.5139 N 0 0 0 0 0 0 0 0 0 0 0 0 + 99.4356 28.1995 -11.9476 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3971 27.2176 -11.7712 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7286 25.6314 -11.4091 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4554 23.2300 -10.0277 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9771 22.1357 -9.5929 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3451 22.1909 -9.8425 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1694 21.1195 -9.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6295 20.0204 -9.0727 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5481 18.9214 -9.1489 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6942 19.5793 -9.4822 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4535 20.8424 -9.5293 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.2603 21.9771 -9.1280 N 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 5 4 1 1 0 0 0 + 5 20 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 5 1 0 0 0 0 + 6 18 1 0 0 0 0 + 7 17 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 17 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 16 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 18 19 1 0 0 0 0 + 20 19 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 + 25 21 1 0 0 0 0 + 25 26 1 1 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 109.0868 26.2721 -11.8155 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.0874 26.9309 -11.4502 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.7694 26.6165 -11.2485 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5945 25.9726 -10.0324 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1665 24.3490 -10.3551 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.0715 26.6042 -12.1573 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.8298 26.9294 -12.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5908 26.4413 -12.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3400 25.2566 -11.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1745 24.4714 -11.2079 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0846 25.0816 -11.2967 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4675 24.2749 -10.5998 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5473 23.8761 -10.3134 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.5585 23.4040 -9.4670 C 0 0 1 0 0 3 0 0 0 0 0 0 + 98.8611 23.7889 -9.0293 C 0 0 2 0 0 3 0 0 0 0 0 0 + 97.8174 23.4933 -7.8996 C 0 0 0 0 0 2 0 0 0 0 0 0 + 97.5184 22.5484 -7.6111 N 0 0 0 0 0 2 0 0 0 0 0 0 + 98.0431 21.9414 -8.4122 C 0 0 0 0 0 2 0 0 0 0 0 0 + 98.6307 22.8771 -9.4305 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.7390 27.2856 -12.8721 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3429 28.2417 -13.5304 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6555 27.9453 -13.4912 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6717 28.8147 -14.0645 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.8748 28.4134 -14.1669 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5566 29.5474 -14.6687 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6402 30.3904 -15.2236 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4785 29.8689 -14.9409 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.2230 30.2499 -15.3013 N 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 3 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 14 13 1 6 0 0 0 + 14 19 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 1 0 0 0 + 16 17 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 15 1 0 0 0 0 + 19 18 1 1 0 0 0 + 20 8 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 7 1 0 0 0 0 + 23 22 1 6 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 28 1 1 0 0 0 + 27 23 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 24 0 0 1 0 0 0 0 0999 V2000 + 99.1379 28.9028 -12.2957 N 0 0 0 0 0 1 0 0 0 0 0 0 + 99.6815 27.6590 -12.0413 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.9195 27.3594 -12.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5866 28.1116 -12.9351 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3809 26.0831 -11.7888 C 0 0 2 0 0 3 0 0 0 0 0 0 + 100.5556 25.1550 -11.2065 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.2438 24.0298 -11.3069 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5776 24.3445 -11.0329 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4850 23.4229 -10.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0496 22.2170 -10.3341 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8529 21.4825 -9.7077 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9736 22.2558 -9.5954 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6424 23.4978 -9.8333 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.8671 24.7716 -9.0800 N 0 0 0 0 0 1 0 0 0 0 0 0 + 102.5872 25.6610 -11.4072 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.7483 26.4531 -11.1610 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7293 26.3526 -11.9823 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0167 26.6719 -11.4621 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4691 28.2105 -11.9459 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2482 28.4334 -13.1873 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8143 27.0323 -13.9516 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4747 26.9059 -13.3295 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 3 1 1 0 0 0 + 5 15 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 13 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 1 1 0 0 0 + 15 16 1 1 0 0 0 + 15 8 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 17 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 32 0 0 0 0 0 0 0 0999 V2000 + 99.9973 20.8068 -8.4746 N 0 0 0 0 0 1 0 0 0 0 0 0 + 101.2549 20.3165 -8.7095 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7886 19.2238 -8.2475 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1007 19.2764 -8.5715 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3785 20.4064 -9.1599 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3400 21.0567 -9.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2788 22.3562 -9.7977 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1371 23.0824 -9.8114 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3191 24.1551 -10.3124 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6390 24.2099 -10.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1224 25.2765 -11.7049 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2263 25.5146 -11.8910 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1117 26.1512 -12.0706 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2271 27.2428 -12.7668 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6721 27.9357 -13.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4417 28.9703 -13.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7581 29.8536 -14.5226 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2187 30.6942 -15.5633 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.4261 30.7684 -15.7655 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2256 29.9733 -14.7569 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.7271 29.0301 -13.9012 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2648 23.0999 -10.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6137 22.9008 -10.2078 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4750 22.4089 -10.7454 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3023 23.3665 -11.4130 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5234 22.6946 -12.2010 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.7191 21.2866 -12.2638 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9668 20.3376 -11.4583 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0644 21.1575 -10.6698 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 2 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 22 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 11 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 16 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 7 1 0 0 0 0 + 24 29 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 2 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 0 0 0 0 0 0999 V2000 + 99.1074 24.5803 -10.0225 N 0 0 0 0 0 1 0 0 0 0 0 0 + 100.0216 23.5705 -9.8157 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8442 22.4739 -9.1080 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0360 21.8363 -9.1688 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9645 22.7156 -9.6500 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3460 23.7362 -10.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9841 24.7908 -10.8300 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3238 25.7723 -11.4552 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1212 26.5233 -12.0772 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3286 25.9751 -12.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5133 26.5672 -12.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5584 25.9465 -12.8805 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2762 27.8135 -13.1585 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1413 28.6219 -13.7011 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.8882 29.5275 -14.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6777 30.2240 -15.1135 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6231 30.8449 -16.3217 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5744 31.0400 -17.0025 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8139 30.3390 -16.6252 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9287 29.5374 -15.5433 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2994 24.9472 -11.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2292 23.9000 -10.8417 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0967 23.8264 -10.2887 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3406 23.7807 -11.2755 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9990 22.8591 -11.5568 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1047 21.7609 -10.4375 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8221 21.7953 -9.4804 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.1298 22.6337 -9.5012 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 2 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 21 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 11 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 19 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 15 2 0 0 0 0 + 21 22 1 0 0 0 0 + 21 7 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 28 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 0 0 0 0 + 28 27 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 32 0 0 0 0 0 0 0 0999 V2000 + 103.9987 19.4215 -8.6539 N 0 0 0 0 0 1 0 0 0 0 0 0 + 104.8701 19.7983 -9.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8453 19.0333 -10.1317 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6023 19.8550 -10.9571 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0320 21.0908 -10.9817 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0148 21.1072 -10.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1577 22.2246 -10.0278 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9211 22.0628 -9.3303 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2119 23.0750 -9.6181 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9043 23.8614 -10.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2752 25.0108 -11.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0014 25.3048 -10.8906 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8904 26.3739 -11.6075 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0630 26.8109 -12.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2704 27.9729 -12.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5457 28.3641 -13.3812 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7237 29.5307 -14.1213 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8049 30.1984 -14.4628 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5721 29.9207 -13.8476 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2730 28.8924 -13.1779 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9535 25.9472 -11.8640 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.1881 23.4067 -10.6641 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3141 23.9931 -11.0028 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0796 24.1987 -11.8417 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9585 25.5324 -12.1309 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1911 25.5646 -13.3151 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.1054 24.6654 -12.9579 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2996 23.6721 -12.4354 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 2 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 21 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 15 1 0 0 0 0 + 21 11 1 0 0 0 0 + 22 10 2 0 0 0 0 + 22 7 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 30 0 0 1 0 0 0 0 0999 V2000 + 109.8703 30.0881 -14.9842 N 0 0 0 0 0 1 0 0 0 0 0 0 + 110.2086 28.8941 -14.4501 C 0 0 2 0 0 3 0 0 0 0 0 0 + 111.4068 28.2844 -14.5608 N 0 0 0 0 0 2 0 0 0 0 0 0 + 111.1819 27.0358 -14.0645 O 0 0 0 0 0 0 0 0 0 0 0 0 + 109.9056 26.9050 -13.3802 N 0 0 0 0 0 2 0 0 0 0 0 0 + 109.3686 27.9710 -13.8176 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.8931 27.9569 -13.8686 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1401 28.8129 -14.5665 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0429 28.5263 -14.5903 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9954 27.3639 -13.6277 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7624 26.6442 -13.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6001 25.6710 -12.3658 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7799 26.8649 -13.9620 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5524 26.3776 -13.5144 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2000 26.7416 -12.6579 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.9445 26.8436 -12.0661 C 0 0 1 0 0 3 0 0 0 0 0 0 + 100.4462 28.2366 -12.3110 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.3699 28.4113 -11.9714 C 0 0 0 0 0 1 0 0 0 0 0 0 + 98.5908 26.8489 -11.1507 N 0 0 0 0 0 1 0 0 0 0 0 0 + 99.0444 26.0435 -11.1577 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.2218 26.0925 -11.7787 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2005 26.9488 -13.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6216 26.2259 -12.1170 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7218 25.4227 -11.5058 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6800 25.0847 -10.4354 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8854 24.2666 -9.3618 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.3727 24.0474 -9.7436 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.8985 25.1011 -10.9664 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 6 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 5 1 0 0 0 0 + 7 22 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 22 2 0 0 0 0 + 11 12 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 11 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 15 1 6 0 0 0 + 16 21 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 28 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 27 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 99.3872 22.3286 -9.1168 N 0 0 0 0 0 1 0 0 0 0 0 0 + 100.6269 22.0052 -9.5296 C 0 0 2 0 0 3 0 0 0 0 0 0 + 101.2322 20.8624 -9.1749 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5196 21.0936 -9.3273 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6729 22.3253 -10.0130 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.5891 22.9341 -9.9419 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.4291 24.2105 -10.4837 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2348 24.7846 -10.5317 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2719 25.9115 -11.2646 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5937 26.0138 -11.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9600 27.1044 -12.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1281 27.8929 -12.8934 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1877 27.2494 -12.8008 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7583 28.3751 -13.5037 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.1794 28.5264 -13.4873 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7784 29.3425 -14.5749 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.0953 28.9409 -15.8027 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2105 30.0400 -16.7389 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5172 31.1504 -16.5037 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9975 31.1892 -15.2306 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3456 30.4835 -14.2008 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3411 25.0567 -11.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6627 24.9303 -10.8837 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6243 24.8098 -11.3565 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1271 23.8755 -10.4055 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6898 23.4291 -11.2708 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8477 24.1799 -12.2041 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8286 25.2297 -11.8528 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 1 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 2 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 10 22 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 11 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 2 0 0 0 0 + 16 21 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 7 1 0 0 0 0 + 24 23 1 0 0 0 0 + 24 25 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 23 0 0 1 0 0 0 0 0999 V2000 + 107.2441 26.6486 -10.8261 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.6069 25.0208 -10.6040 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.4245 25.6233 -10.5715 N 0 0 0 0 0 4 0 0 0 0 0 0 + 105.4483 26.9219 -10.3177 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.3073 25.7427 -9.6138 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4982 25.9072 -10.9350 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1992 25.3992 -11.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7562 24.2006 -11.2665 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.3397 22.9511 -10.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6560 21.9533 -11.0816 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8225 23.0952 -9.6280 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6110 22.0969 -8.8931 N 0 0 0 0 0 1 0 0 0 0 0 0 + 102.1179 24.3819 -12.2199 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.1200 25.6948 -11.5245 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2144 26.2672 -11.6778 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1128 27.3656 -12.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3761 28.0067 -12.6551 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7664 29.0769 -13.4076 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4750 29.1061 -13.2540 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9389 28.1852 -12.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.7672 27.8344 -12.0962 N 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 3 1 0 0 0 0 + 2 5 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 6 3 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 6 0 0 0 + 9 11 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 8 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 7 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 16 1 0 0 0 0 + 20 21 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 30 0 0 1 0 0 0 0 0999 V2000 + 107.8044 22.1236 -10.1000 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9051 22.5595 -10.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6358 22.9915 -10.6351 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8635 23.5867 -12.0793 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1113 22.9426 -13.0405 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.8837 23.7480 -10.1334 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4829 23.7331 -10.3745 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.6886 24.6578 -10.9364 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.0639 25.8406 -11.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1376 26.1972 -11.9977 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9764 26.6229 -12.0127 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1037 27.7366 -12.7929 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6936 28.4400 -13.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4500 29.4254 -13.8869 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6873 29.3148 -14.0699 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.2655 30.2553 -14.8049 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7471 31.1210 -15.8175 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9388 31.0458 -15.7432 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2970 30.3930 -14.6687 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.5072 24.4842 -10.4152 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.4461 23.3941 -9.8840 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5910 22.7700 -9.9305 N 0 0 1 0 0 0 0 0 0 0 0 0 + 102.7647 21.4122 -9.6009 C 0 0 2 0 0 3 0 0 0 0 0 0 + 101.6813 20.8376 -9.0050 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1718 19.5876 -8.6185 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4775 19.4024 -8.9882 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8085 20.6332 -9.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9855 21.0627 -9.2944 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 3 0 0 0 0 + 3 2 1 0 0 0 0 + 3 6 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 7 6 1 1 0 0 0 + 7 22 1 0 0 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0 0 0 0 0 0 0 0 0 0 0 + 103.9723 26.7508 -12.1423 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.6179 25.7647 -11.5133 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8443 26.0808 -11.5091 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6051 25.0020 -11.0678 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6905 25.3177 -10.3120 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.8747 25.5104 -11.3720 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.6783 25.5690 -11.3270 N 0 0 0 0 0 2 0 0 0 0 0 0 + 110.4709 27.1566 -11.7394 S 0 0 0 0 0 0 0 0 0 0 0 0 + 109.2338 28.3754 -11.4964 C 0 0 0 0 0 1 0 0 0 0 0 0 + 110.8464 27.1039 -12.9831 O 0 0 0 0 0 0 0 0 0 0 0 0 + 111.3397 27.3601 -11.0114 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0084 26.8997 -12.7564 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.0879 27.2563 -13.5441 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9247 28.3610 -14.2046 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1449 29.4219 -14.0727 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.9753 28.9487 -13.2237 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.8886 27.5011 -12.7146 C 0 0 2 0 0 3 0 0 0 0 0 0 + 101.9376 28.1295 -12.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4411 28.9814 -13.5944 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7196 28.1066 -12.8507 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.3887 26.9762 -12.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.2308 26.6671 -11.9183 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 8 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 6 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 18 21 2 0 0 0 0 + 20 18 2 0 0 0 0 + 22 23 1 1 0 0 0 + 22 27 1 0 0 0 0 + 22 13 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 26 1 0 0 0 0 + 27 26 1 1 0 0 0 + 27 11 1 0 0 0 0 + 28 30 1 0 0 0 0 + 28 10 1 0 0 0 0 + 29 28 2 0 0 0 0 + 30 31 1 0 0 0 0 + 31 32 2 0 0 0 0 + 31 9 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 99.2787 26.6676 -11.4445 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3900 26.9960 -11.9304 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6344 28.0737 -12.6936 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.8885 28.1124 -12.9466 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3156 28.9069 -13.7250 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5794 26.9597 -12.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9847 26.7612 -12.2216 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.6911 26.1772 -11.2096 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0055 26.2801 -11.5106 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0086 25.6370 -10.7685 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9847 25.5358 -10.4507 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.0776 25.5692 -11.3344 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.9005 24.3841 -11.6860 O 0 0 0 0 0 1 0 0 0 0 0 0 + 106.1207 26.9354 -12.7403 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.2416 27.3592 -13.3683 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0417 28.4165 -14.1481 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2582 29.3623 -13.9912 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0982 28.9259 -13.2772 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.9485 27.4417 -12.8954 C 0 0 2 0 0 3 0 0 0 0 0 0 + 101.6388 26.2699 -11.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7178 24.9852 -11.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9518 24.2798 -10.5409 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1566 22.9502 -10.1707 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1953 22.6247 -10.3338 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7605 23.8023 -11.5026 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2 20 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 20 2 0 0 0 0 + 7 6 1 1 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 1 0 0 0 + 14 9 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 18 1 1 0 0 0 + 19 14 1 0 0 0 0 + 19 7 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 23 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 21 1 0 0 0 0 + 25 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 0 0 0 0 0 0999 V2000 + 99.7828 26.3181 -11.3633 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7331 26.8134 -11.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6472 27.9796 -12.6081 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.8603 28.2850 -13.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0916 29.2442 -13.8377 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8208 27.2259 -12.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1736 27.2511 -12.9148 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8881 28.3441 -13.2042 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1485 28.1330 -13.3132 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0867 29.1660 -13.4968 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.0022 29.3444 -12.4511 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.3200 29.0752 -12.7166 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.0021 29.8476 -13.5965 O 0 0 0 0 0 1 0 0 0 0 0 0 + 106.3444 26.8030 -13.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5685 26.1463 -13.3122 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4786 24.8523 -13.3881 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3698 24.0371 -13.0364 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1054 24.8524 -13.0947 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1161 26.2414 -13.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1438 26.4226 -11.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6359 25.4042 -10.8981 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3681 25.8554 -9.7781 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9335 24.8977 -8.9032 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6645 23.4891 -9.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9722 22.5257 -8.3122 F 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7574 23.2005 -10.1097 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3391 24.1272 -11.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4073 23.5566 -12.3581 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2 20 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 20 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 14 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 19 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 17 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 7 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 24 23 1 0 0 0 0 + 24 25 1 0 0 0 0 + 26 24 2 0 0 0 0 + 27 21 2 0 0 0 0 + 27 26 1 0 0 0 0 + 28 27 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 0 0 0 0 0 0999 V2000 + 101.9542 21.9652 -11.5652 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.0437 23.3946 -11.7104 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7304 23.8770 -10.6931 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3595 23.1298 -9.7237 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1840 23.7216 -8.6497 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2853 25.0469 -8.6864 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5814 25.7350 -9.6105 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8460 25.1989 -10.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1508 26.0551 -11.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6437 26.9377 -12.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9700 27.2575 -12.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4012 28.4564 -13.0704 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.6855 28.4515 -13.2876 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3857 29.6684 -13.6307 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1878 30.0552 -14.0188 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.2180 29.4198 -14.8373 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.5990 30.1244 -15.9079 N 0 0 0 0 0 1 0 0 0 0 0 0 + 106.1149 27.1922 -13.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.4153 26.7492 -13.4910 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5970 25.4791 -13.4343 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5793 24.4681 -13.1098 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.2826 25.0552 -12.7815 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.0940 26.4733 -12.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5140 27.7725 -12.8768 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5894 28.7475 -13.5393 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4028 27.2937 -12.3318 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.6610 26.1552 -11.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8467 25.4923 -11.0312 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 8 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 18 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 23 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 11 1 0 0 0 0 + 24 10 1 0 0 0 0 + 24 26 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 27 1 0 0 0 0 + 27 9 1 0 0 0 0 + 27 28 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 35 0 0 0 0 0 0 0 0999 V2000 + 108.2196 30.0179 -12.4943 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6531 28.8393 -12.8586 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3514 28.4907 -13.1714 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4464 27.8753 -12.4823 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2497 27.7869 -13.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0128 27.4393 -12.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6859 26.4289 -11.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5236 25.5132 -11.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7228 25.5939 -10.6427 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.1833 24.5870 -9.9799 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3628 24.6717 -9.3000 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9431 24.2954 -8.6048 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1414 22.8598 -8.2095 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.4287 22.2558 -7.9339 O 0 0 0 0 0 1 0 0 0 0 0 0 + 104.3023 23.6588 -10.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3650 22.3490 -9.8166 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2172 21.6467 -9.9330 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1287 21.9872 -10.3829 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1062 23.3872 -10.6701 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2194 24.2919 -10.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1910 26.5380 -11.5935 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4004 25.7521 -10.9595 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7232 27.5776 -12.2139 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.7798 28.2607 -12.7396 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6796 29.3147 -13.3618 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5581 28.3676 -14.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8174 28.2567 -15.4403 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.2375 28.7041 -16.5000 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.2421 29.4428 -16.3910 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2531 29.4049 -15.2879 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7952 28.7955 -14.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 2 0 0 0 0 + 7 21 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 20 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 10 1 0 0 0 0 + 15 16 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 15 2 0 0 0 0 + 21 22 2 0 0 0 0 + 23 21 1 0 0 0 0 + 24 6 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 5 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 30 1 0 0 0 0 + 30 31 1 0 0 0 0 + 31 26 2 0 0 0 0 + 31 3 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 33 0 0 0 0 0 0 0 0999 V2000 + 101.8523 21.8019 -11.7098 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.0444 23.2042 -11.7811 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6977 23.6450 -10.7024 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2748 22.7686 -9.7869 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0313 23.3741 -8.5950 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1413 24.7421 -8.5209 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5956 25.4313 -9.4662 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8837 24.9324 -10.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2827 25.8214 -11.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8628 26.7269 -12.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2113 27.0127 -12.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7005 28.1987 -12.7471 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9661 28.2510 -12.7833 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8015 29.3875 -12.9867 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2309 29.7967 -14.0238 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0661 30.2505 -15.1777 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9302 30.6356 -15.9544 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6484 31.6501 -16.2952 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.1135 32.2728 -15.7872 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4336 26.9471 -12.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7419 26.4909 -12.9352 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.8388 25.0946 -13.2115 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8070 24.2481 -12.6336 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4831 24.7262 -12.5449 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3187 26.2029 -12.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7783 27.6054 -12.7932 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9170 28.6479 -13.4154 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6208 27.1555 -12.3768 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.8379 25.9945 -11.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9044 25.3719 -11.1550 O 0 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105.9586 27.1156 -11.7567 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7832 26.4294 -11.7884 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8137 27.1224 -12.3125 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.4342 26.8337 -12.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8659 25.8126 -11.5999 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5094 24.7047 -10.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0299 25.0495 -9.4221 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2186 23.8538 -8.7370 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5905 22.4615 -9.4994 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.3361 22.5840 -10.4529 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6681 23.5178 -11.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8438 23.1654 -12.7465 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3861 26.0123 -11.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.5402 25.2936 -11.0793 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1817 27.1951 -12.1692 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3234 27.7368 -12.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3977 28.7658 -13.2066 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4746 28.0864 -12.9769 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2185 29.4309 -13.2952 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.3244 30.2837 -13.6761 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4363 29.6450 -14.1405 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8743 28.5181 -13.5280 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8234 27.8686 -12.8751 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 2 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 6 0 0 0 + 9 8 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 12 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 11 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 19 1 0 0 0 0 + 22 21 1 0 0 0 0 + 22 10 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 29 1 0 0 0 0 + 24 9 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 1 0 0 0 0 + 27 28 1 0 0 0 0 + 29 28 1 1 0 0 0 + 29 7 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 32 35 0 0 1 0 0 0 0 0999 V2000 + 100.6208 22.5346 -12.3728 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.4168 23.6110 -12.2365 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9969 23.7895 -11.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2882 22.6392 -10.2614 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1652 22.6153 -9.1551 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5467 24.0073 -8.7598 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2487 25.1099 -9.6397 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5126 24.9427 -10.8544 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2470 26.0392 -11.7629 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0746 26.7954 -12.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4475 26.7048 -12.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1407 27.7842 -12.5781 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4309 27.5191 -12.6351 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6859 28.3238 -12.0915 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.0968 29.1374 -12.2229 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8148 30.3160 -12.7418 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7501 30.9876 -13.7468 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7942 30.5644 -15.1389 S 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1226 31.0223 -15.5033 N 0 0 0 0 0 1 0 0 0 0 0 0 + 108.7185 31.3902 -15.6727 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6510 28.8672 -15.4504 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6144 26.2368 -12.9090 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.7584 25.7184 -13.4231 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6842 24.3680 -13.3955 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4539 23.5222 -12.4846 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.2900 24.2013 -12.5000 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3608 25.6527 -12.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2820 27.9708 -12.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6870 28.9624 -13.5239 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0410 27.8035 -12.6774 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.9328 26.6210 -11.9785 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9161 26.2500 -11.3941 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 8 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 18 2 0 0 0 0 + 21 18 2 0 0 0 0 + 22 23 1 6 0 0 0 + 22 13 1 0 0 0 0 + 22 27 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 11 2 0 0 0 0 + 27 26 1 0 0 0 0 + 28 30 1 0 0 0 0 + 28 10 1 0 0 0 0 + 29 28 2 0 0 0 0 + 30 31 1 0 0 0 0 + 31 9 1 0 0 0 0 + 31 32 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 109.6080 29.2098 -16.2520 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.6856 29.8065 -15.6333 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.5140 29.1262 -14.2805 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3422 29.8862 -13.7954 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8317 29.3800 -12.6628 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9082 28.3055 -12.7169 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5904 28.3926 -12.7831 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0194 27.2280 -12.5364 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.6764 27.0741 -12.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0463 26.2165 -11.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5405 25.2347 -10.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2946 25.6229 -9.5776 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0676 24.6009 -8.7555 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6468 23.2258 -8.8845 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6855 23.0128 -9.8137 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2264 23.9960 -10.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4511 23.5278 -11.7288 O 0 0 0 0 0 1 0 0 0 0 0 0 + 100.5993 26.5631 -11.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.6383 26.0360 -11.1767 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4896 27.7418 -12.4751 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.7084 28.0641 -12.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9330 28.9831 -13.6985 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0134 26.2803 -12.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0539 24.9287 -12.6854 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3595 24.2277 -12.9593 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.4597 25.0705 -13.1591 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.4453 26.4286 -12.9958 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1913 26.9594 -12.8546 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 6 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 13 1 0 0 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106.6002 24.6828 -9.0325 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7790 23.3813 -8.5799 O 0 0 0 0 0 1 0 0 0 0 0 0 + 106.1749 27.1657 -12.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3043 27.3248 -13.2005 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1489 28.0962 -14.2534 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2343 28.4302 -14.7191 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.9847 28.1263 -14.0678 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.9267 27.4550 -12.9593 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8016 26.0457 -11.6242 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.1252 24.7211 -11.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2223 24.0071 -10.4025 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4901 22.7355 -9.9983 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7392 22.3036 -9.9717 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5639 22.9003 -10.8159 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2528 24.0818 -11.5155 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 20 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 4 1 1 0 0 0 + 6 7 1 0 0 0 0 + 6 20 1 0 0 0 0 + 7 8 1 1 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 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0 0 0 0 0 3 0 0 0 0 0 0 + 110.1770 24.5817 -12.0990 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3786 27.3943 -12.9417 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5952 27.8736 -13.4104 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3962 28.9902 -14.1296 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3308 29.7016 -14.1697 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.1273 29.1515 -13.6917 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.0886 27.9062 -13.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0007 26.3544 -11.8287 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.3375 25.4146 -10.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9494 25.9821 -9.4825 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3454 25.2479 -8.4851 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1892 23.8478 -8.5105 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4545 23.2853 -9.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5072 21.8811 -9.7340 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9732 21.2926 -10.8155 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4990 22.1248 -11.7931 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5622 23.5984 -11.9200 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0763 24.1055 -10.8578 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 20 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 1 0 0 0 + 6 20 1 0 0 0 0 + 7 8 2 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 11 1 0 0 0 0 + 14 9 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 14 1 0 0 0 0 + 19 7 1 0 0 0 0 + 20 21 1 1 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 24 2 0 0 0 0 + 27 26 2 0 0 0 0 + 28 27 1 0 0 0 0 + 29 28 2 0 0 0 0 + 29 30 1 0 0 0 0 + 30 21 2 0 0 0 0 + 30 25 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 26 25 0 0 1 0 0 0 0 0999 V2000 + 111.0519 25.2734 -13.4201 C 0 0 0 0 0 1 0 0 0 0 0 0 + 111.0365 25.8475 -14.0032 O 0 0 0 0 0 0 0 0 0 0 0 0 + 110.2793 27.1071 -14.6825 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.8287 27.6216 -14.4897 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.6768 29.2390 -15.3685 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.4822 28.7776 -14.8482 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3414 27.3741 -14.2959 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2031 27.3262 -14.2163 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4632 26.1195 -13.4854 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1282 26.7883 -13.3531 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.3575 27.2322 -13.6181 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9198 27.1934 -12.9075 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1068 26.2843 -12.0267 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.5173 25.9579 -11.7963 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.6284 25.5035 -11.1141 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.2496 24.3924 -10.4190 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.3045 23.8517 -10.2705 C 0 0 0 0 0 1 0 0 0 0 0 0 + 98.9442 22.9110 -9.1418 C 0 0 0 0 0 2 0 0 0 0 0 0 + 98.7399 22.5947 -8.5754 N 0 0 0 0 0 1 0 0 0 0 0 0 + 99.4335 23.3116 -8.9827 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.1333 23.9678 -9.8755 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.6574 28.0003 -13.1723 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0157 28.8819 -13.9084 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3898 28.7139 -14.1720 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.8813 27.8528 -14.2188 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.8489 27.1195 -14.2179 N 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 26 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 10 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 6 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 21 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 19 1 0 0 0 0 + 21 17 1 6 0 0 0 + 21 20 1 0 0 0 0 + 22 12 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 + 25 11 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 30 0 0 0 0 0 0 0 0999 V2000 + 110.0344 25.6097 -13.9045 C 0 0 0 0 0 1 0 0 0 0 0 0 + 110.3692 26.9583 -14.1098 O 0 0 0 0 0 0 0 0 0 0 0 0 + 109.3335 27.7889 -14.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.4734 28.9882 -14.7209 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.3899 29.8771 -14.8004 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.1215 29.4846 -14.4286 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9626 28.2239 -13.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7075 27.7459 -13.5099 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5491 26.4507 -13.0458 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2896 26.4187 -12.5959 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5664 27.5469 -12.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2555 27.9951 -12.8743 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2439 27.3138 -12.2090 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.5552 26.1705 -11.5723 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.4991 25.6773 -10.9691 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.5165 24.4271 -10.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.3519 23.9908 -9.6560 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.3379 22.7836 -8.9273 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3840 21.9676 -9.0024 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6231 22.4526 -9.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6359 21.5713 -9.6221 F 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6542 23.6981 -10.1010 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9219 29.1888 -13.4247 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8369 29.8004 -14.1928 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.1281 29.5656 -14.1145 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4638 28.3922 -13.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0794 27.4060 -13.8127 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 27 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 27 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 22 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 20 1 0 0 0 0 + 23 12 2 0 0 0 0 + 24 25 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 8 1 0 0 0 0 + 26 11 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 33 0 0 1 0 0 0 0 0999 V2000 + 101.0044 21.4622 -8.9555 C 0 0 0 0 0 1 0 0 0 0 0 0 + 99.8781 22.3572 -8.7886 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2086 23.3902 -9.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.1292 24.2049 -9.6589 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.1690 25.4167 -10.4629 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2883 25.9159 -11.1042 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3857 25.0907 -11.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5566 25.4711 -11.6286 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6558 24.7460 -11.3516 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6022 25.2723 -12.0100 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0831 26.5549 -12.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7383 27.4295 -13.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0656 27.7206 -13.6739 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4843 28.4738 -14.3800 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6786 28.7148 -14.2032 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.6203 29.0050 -15.2271 C 0 0 2 0 0 3 0 0 0 0 0 0 + 110.0753 28.8124 -15.1131 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.8574 29.4928 -16.1245 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.4526 29.4602 -17.1468 C 0 0 2 0 0 3 0 0 0 0 0 0 + 111.9786 29.1912 -17.8407 N 0 0 0 0 0 2 0 0 0 0 0 0 + 111.9615 29.0121 -18.8635 C 0 0 2 0 0 3 0 0 0 0 0 0 + 113.7211 28.8555 -19.0898 C 0 0 0 0 0 1 0 0 0 0 0 0 + 110.9942 29.8561 -19.3038 O 0 0 0 0 0 1 0 0 0 0 0 0 + 109.0876 29.8147 -17.3232 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.1905 29.6892 -16.2108 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9233 28.2444 -14.0807 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7211 28.4723 -13.6195 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1934 27.5933 -12.8060 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8365 26.6652 -12.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3045 23.9125 -10.2270 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 30 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 29 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 1 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 6 0 0 0 + 19 18 1 0 0 0 0 + 21 22 1 6 0 0 0 + 21 20 1 0 0 0 0 + 23 21 1 0 0 0 0 + 24 19 1 0 0 0 0 + 24 25 2 0 0 0 0 + 25 16 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 12 2 0 0 0 0 + 27 28 2 0 0 0 0 + 28 29 1 0 0 0 0 + 29 8 1 0 0 0 0 + 30 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 34 37 0 0 1 0 0 0 0 0999 V2000 + 97.6675 24.4470 -8.7397 C 0 0 0 0 0 15 0 0 0 0 0 0 + 98.6863 25.8554 -9.9932 O 0 0 0 0 0 0 0 0 0 0 0 0 + 99.4589 25.0830 -10.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.3559 23.7819 -9.9055 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.4177 23.0125 -10.1077 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3963 23.6561 -10.8804 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.5081 25.0457 -11.3056 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.6414 25.6263 -11.7689 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7020 25.0968 -11.3184 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5083 25.9072 -11.6835 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0970 27.1227 -12.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6083 28.1320 -13.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8344 28.7346 -12.9682 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3710 29.3350 -14.1064 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2191 30.2609 -13.8772 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.4329 30.5610 -14.9999 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.0618 31.7777 -14.8815 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.9698 31.9864 -15.7845 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.3718 31.2021 -16.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 + 111.4522 31.6670 -17.9226 C 0 0 2 0 0 3 0 0 0 0 0 0 + 112.5164 31.9226 -17.5612 O 0 0 0 0 0 1 0 0 0 0 0 0 + 111.1908 32.4836 -18.3230 N 0 0 0 0 0 2 0 0 0 0 0 0 + 112.1805 32.3478 -19.7854 C 0 0 0 0 0 2 0 0 0 0 0 0 + 113.1060 32.8294 -19.6747 C 0 0 0 0 0 2 0 0 0 0 0 0 + 114.5126 33.3157 -19.9554 N 0 0 0 0 0 0 0 0 0 0 0 0 + 115.3743 33.4484 -20.1380 C 0 0 0 0 0 2 0 0 0 0 0 0 + 115.2280 33.1590 -19.4890 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.6895 29.9000 -17.1753 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.6995 29.5511 -16.2513 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9105 28.7021 -14.0982 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6533 28.6292 -13.8496 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0321 27.7221 -12.9999 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7852 26.8802 -12.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3691 25.8463 -11.3922 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3 2 2 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 6 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 1 0 0 0 + 20 19 1 0 0 0 0 + 22 20 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 22 1 0 0 0 0 + 25 24 1 0 0 0 0 + 25 27 1 0 0 0 0 + 26 25 1 0 0 0 0 + 26 27 1 0 0 0 0 + 28 19 2 0 0 0 0 + 28 29 1 0 0 0 0 + 29 16 2 0 0 0 0 + 30 31 1 0 0 0 0 + 30 12 2 0 0 0 0 + 31 32 1 0 0 0 0 + 32 33 1 0 0 0 0 + 33 11 2 0 0 0 0 + 33 8 1 0 0 0 0 + 34 7 1 0 0 0 0 + 34 3 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 113.3899 29.5645 -18.0767 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.2540 29.3941 -17.3905 C 0 0 0 0 0 3 0 0 0 0 0 0 + 111.3142 29.8121 -16.4128 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.6820 28.9412 -15.6018 N 0 0 0 0 0 0 0 0 0 0 0 0 + 109.4770 29.3350 -14.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.2048 30.6983 -14.8518 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.0750 31.0917 -14.2337 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0253 30.1409 -14.2546 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2778 28.7954 -14.1723 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.3265 27.8796 -13.8372 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6471 26.5935 -13.6233 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4129 26.0216 -13.3395 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4214 27.0040 -13.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1069 27.0560 -12.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4013 26.0965 -12.2694 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3905 25.9792 -11.6786 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.5749 25.4674 -11.1736 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.0047 24.4402 -10.3665 C 0 0 2 0 0 3 0 0 0 0 0 0 + 100.5547 23.6820 -9.5541 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.8389 22.8273 -8.6437 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.6779 22.7046 -8.3896 N 0 0 0 0 0 2 0 0 0 0 0 0 + 98.2032 23.2649 -9.3758 C 0 0 0 0 0 2 0 0 0 0 0 0 + 98.8420 23.9501 -10.4840 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5484 28.1413 -13.1838 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0516 29.0922 -13.7855 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.3130 29.1765 -14.0210 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0069 28.0709 -13.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.5969 28.3170 -14.4335 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 28 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 28 1 1 0 0 0 + 9 10 1 0 0 0 0 + 10 27 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 17 1 6 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 18 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 14 2 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 2 0 0 0 0 + 26 27 1 0 0 0 0 + 27 13 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 33 0 0 0 0 0 0 0 0999 V2000 + 114.2955 25.7475 -15.7230 C 0 0 0 0 0 2 0 0 0 0 0 0 + 113.3976 26.1055 -15.2849 C 0 0 0 0 0 3 0 0 0 0 0 0 + 112.6557 27.2980 -15.3658 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.2777 27.3630 -14.9438 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.7556 26.4551 -14.4633 O 0 0 0 0 0 0 0 0 0 0 0 0 + 110.6907 28.7502 -14.9814 N 0 0 0 0 0 2 0 0 0 0 0 0 + 109.4068 29.1822 -14.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.0703 30.4475 -14.9897 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.7976 31.0087 -14.5586 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8459 30.0978 -14.2659 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.1589 28.7856 -14.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2402 27.8596 -13.6725 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5601 26.5444 -13.4791 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3663 25.9313 -13.2111 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3240 26.9471 -13.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0273 27.0065 -12.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3829 25.9850 -12.0823 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2409 25.9217 -11.6083 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5929 25.1141 -11.1584 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.9204 24.2104 -10.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.1273 23.1609 -10.6034 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.3081 22.6394 -9.5111 C 0 0 0 0 0 2 0 0 0 0 0 0 + 98.3231 22.7285 -8.2996 N 0 0 0 0 0 2 0 0 0 0 0 0 + 98.9199 23.6264 -8.2065 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.6315 24.5431 -9.2951 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.4509 28.0935 -13.1217 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9748 29.0008 -13.6525 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1678 29.0984 -13.9210 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9127 27.9925 -13.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.4878 28.3458 -14.1989 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 30 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 29 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 25 1 0 0 0 0 + 21 20 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 16 2 0 0 0 0 + 27 26 1 0 0 0 0 + 28 27 2 0 0 0 0 + 28 29 1 0 0 0 0 + 29 15 2 0 0 0 0 + 30 11 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 30 0 0 1 0 0 0 0 0999 V2000 + 107.1844 32.0599 -14.8020 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.3113 31.8537 -14.8891 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.1311 30.6036 -14.9593 C 0 0 2 0 0 3 0 0 0 0 0 0 + 109.3160 30.2314 -15.4658 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.5308 28.8414 -15.4329 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.5231 27.9653 -14.8182 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.2633 28.4452 -14.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3562 27.5809 -13.9904 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6561 26.2658 -13.8069 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4953 25.7674 -13.3860 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.3904 26.7474 -13.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0848 26.8412 -12.7569 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1809 25.9409 -12.5547 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2966 25.7655 -11.6305 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3855 25.2800 -11.3357 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.9319 24.2470 -10.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4433 23.9282 -9.4141 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.7919 23.0497 -8.4846 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.5212 22.6829 -8.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 + 97.8080 22.1961 -7.5338 F 0 0 0 0 0 0 0 0 0 0 0 0 + 98.1243 22.7371 -9.6642 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.8964 23.4312 -10.7708 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6022 27.8170 -12.7534 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1028 28.8547 -13.2025 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.3588 28.8735 -13.6945 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9106 27.8731 -13.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.9483 29.7633 -14.7216 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 6 0 0 0 + 3 27 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 23 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 19 2 0 0 0 0 + 22 16 2 0 0 0 0 + 22 21 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 11 2 0 0 0 0 + 27 7 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 28 0 0 0 0 0 0 0 0999 V2000 + 106.9298 30.8146 -14.0779 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.7766 30.0735 -14.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.7819 30.8151 -15.3158 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.9457 30.1499 -15.7476 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.0767 28.8074 -15.4241 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.0212 28.0765 -14.7382 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.7982 28.6796 -14.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7478 27.8978 -14.1866 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0675 26.5850 -13.9435 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8441 26.0227 -13.6059 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.8135 26.9980 -13.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5394 27.0714 -12.9765 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6714 26.1205 -12.7299 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7305 26.0737 -11.8531 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8109 25.5672 -11.5725 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.2799 24.5642 -10.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7705 24.3033 -9.5296 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2329 23.1697 -8.7844 C 0 0 0 0 0 2 0 0 0 0 0 0 + 98.9602 22.9281 -8.7247 N 0 0 0 0 0 2 0 0 0 0 0 0 + 98.5158 23.1783 -9.8571 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.2154 23.8440 -10.9613 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0158 28.1865 -13.0279 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5616 29.2658 -13.3551 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.7623 29.2827 -13.8388 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3968 28.1229 -13.8789 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 7 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 16 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 12 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 24 1 0 0 0 0 + 25 11 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 34 0 0 0 0 0 0 0 0999 V2000 + 113.4860 30.1921 -18.4704 C 0 0 0 0 0 3 0 0 0 0 0 0 + 112.6911 30.6775 -17.8331 C 0 0 0 0 0 0 0 0 0 0 0 0 + 111.8893 31.7392 -17.2667 N 0 0 0 0 0 0 0 0 0 0 0 0 + 112.4040 32.9751 -17.1107 C 0 0 0 0 0 3 0 0 0 0 0 0 + 113.3419 33.4794 -17.1816 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.6711 31.4205 -16.5569 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.3113 30.1455 -16.3445 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.1260 29.8549 -15.6982 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.4438 30.8158 -15.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3969 30.3874 -14.1463 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5587 29.5877 -14.2370 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0723 28.9497 -13.1366 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.8670 28.2516 -13.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0703 28.8599 -13.9899 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7951 28.8674 -13.6560 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3081 27.7595 -12.9045 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0592 26.9327 -12.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3238 27.0923 -12.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8679 25.7190 -12.4234 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0377 24.8436 -12.0571 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9009 25.5892 -12.0890 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9105 25.0209 -11.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9654 23.6844 -10.7545 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0081 23.0534 -10.0426 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.9347 23.7525 -9.8099 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.8444 25.0506 -10.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.8287 25.8125 -10.3166 O 0 0 0 0 0 0 0 0 0 0 0 0 + 97.8785 24.8943 -9.1394 C 0 0 0 0 0 1 0 0 0 0 0 0 + 100.7941 25.7579 -11.2900 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.9005 32.0667 -15.1524 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.9160 32.4475 -15.9321 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 3 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 2 0 0 0 0 + 6 31 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 18 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 21 1 0 0 0 0 + 18 17 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 20 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 29 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 25 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 25 2 0 0 0 0 + 27 28 1 0 0 0 0 + 29 26 1 0 0 0 0 + 30 9 1 0 0 0 0 + 31 30 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 33 0 0 0 0 0 0 0 0999 V2000 + 101.6254 20.7786 -8.6511 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.4578 21.8564 -9.0652 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7525 22.8248 -9.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4059 23.0905 -9.5255 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.8523 24.2281 -10.0405 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5895 25.1186 -10.7952 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9549 24.8402 -11.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7339 25.6733 -11.8898 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0303 25.3890 -12.1507 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4894 26.4992 -12.7143 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5256 27.5152 -12.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4532 28.7755 -13.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5724 29.5541 -13.7734 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7746 28.9159 -13.7704 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7391 29.7213 -14.0619 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.1047 29.3002 -14.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.5805 28.0133 -14.1470 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.8114 27.6134 -14.5657 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.5363 28.4380 -15.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 + 112.0216 28.1833 -15.5082 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.4352 27.5034 -16.6412 N 0 0 0 0 0 0 0 0 0 0 0 0 + 111.9807 28.0941 -17.7325 C 0 0 0 0 0 1 0 0 0 0 0 0 + 111.8452 26.2405 -16.4613 C 0 0 0 0 0 1 0 0 0 0 0 0 + 110.0962 29.7707 -15.7021 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.9657 30.1562 -15.1424 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2209 29.3361 -13.4722 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1624 28.7157 -12.9257 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1567 27.5428 -12.3835 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3661 26.9421 -12.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5001 23.6962 -10.5146 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 7 30 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 11 29 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 24 19 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 16 2 0 0 0 0 + 26 12 2 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 2 0 0 0 0 + 29 28 1 0 0 0 0 + 29 8 1 0 0 0 0 + 30 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 28 0 0 1 0 0 0 0 0999 V2000 + 108.2520 22.6497 -9.1415 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.9016 22.6805 -9.7014 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.8131 23.5245 -10.9696 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.8568 22.9212 -11.2748 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.7104 23.8802 -12.2793 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.7493 25.0789 -12.6654 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.7100 25.2080 -12.5324 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8340 26.0358 -12.9134 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0218 26.6056 -13.5138 N 0 0 0 0 0 1 0 0 0 0 0 0 + 105.8570 27.3711 -13.3444 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.7257 26.7291 -13.0213 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4937 26.5890 -12.5953 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.6910 26.8895 -12.5753 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6046 26.5324 -12.0548 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.5748 26.4778 -11.6444 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.5948 25.7514 -11.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.3919 25.4405 -11.1345 C 0 0 0 0 0 3 0 0 0 0 0 0 + 97.4887 24.4028 -10.3603 C 0 0 0 0 0 3 0 0 0 0 0 0 + 97.6005 23.6167 -9.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 + 96.4645 22.8691 -8.5576 C 0 0 0 0 0 2 0 0 0 0 0 0 + 95.7042 22.0471 -7.8922 N 0 0 0 0 0 1 0 0 0 0 0 0 + 98.7830 23.7942 -9.3572 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.6808 25.0460 -10.0639 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1710 26.8654 -12.7704 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3115 27.1694 -13.2162 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6479 26.1355 -12.5283 N 0 0 0 0 0 1 0 0 0 0 0 0 + 105.7560 26.4201 -12.9422 C 0 0 1 0 0 0 0 0 0 0 0 0 + 107.7308 24.5379 -11.9393 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 3 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 28 1 0 0 0 0 + 9 8 1 0 0 0 0 + 11 27 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 23 1 0 0 0 0 + 17 16 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 22 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 12 1 0 0 0 0 + 24 13 1 0 0 0 0 + 25 11 1 0 0 0 0 + 25 24 1 0 0 0 0 + 27 10 1 1 0 0 0 + 27 8 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 3 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 28 0 0 1 0 0 0 0 0999 V2000 + 100.2728 20.9505 -8.7644 C 0 0 0 0 0 15 0 0 0 0 0 0 + 100.1731 22.9623 -9.7950 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2385 23.2770 -10.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6983 22.0528 -9.3607 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7097 22.6848 -9.4160 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.3550 23.3880 -10.4461 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6135 24.5894 -11.2074 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.3008 25.5581 -11.9604 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6931 25.3585 -12.0610 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0217 26.3427 -12.7004 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3106 26.5044 -13.0800 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2890 25.6690 -12.4854 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.1955 25.7125 -13.2188 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0577 27.0929 -13.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8553 27.9768 -13.6568 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4512 28.7877 -14.2624 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9451 28.6364 -14.1603 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9544 29.4588 -14.3749 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.3442 29.5134 -14.8057 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.9627 28.5515 -14.0177 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.9588 27.9491 -13.5752 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.2268 29.3385 -13.6824 N 0 0 0 0 0 15 0 0 0 0 0 0 + 111.4857 31.2072 -14.1218 C 0 0 0 0 0 15 0 0 0 0 0 0 + 109.7777 30.5484 -15.2655 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.4238 28.5963 -13.7266 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5323 27.9771 -12.9273 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8240 26.7731 -12.2596 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8702 26.5734 -12.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5624 24.5553 -11.0806 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3 2 2 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 6 0 0 0 + 7 29 1 0 0 0 0 + 7 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 13 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 10 1 0 0 0 0 + 14 28 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 24 1 1 0 0 0 + 19 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 25 15 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 2 0 0 0 0 + 28 27 1 0 0 0 0 + 28 8 1 0 0 0 0 + 29 3 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 106.1919 25.2722 -11.0178 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5018 25.1780 -11.7514 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8593 25.7235 -12.6881 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.1927 25.8939 -13.3859 N 0 0 0 0 0 1 0 0 0 0 0 0 + 107.6184 26.7463 -13.8553 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.1645 28.2140 -14.8705 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5348 28.9293 -15.2755 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.0408 29.9676 -16.2777 C 0 0 0 0 0 1 0 0 0 0 0 0 + 110.0098 29.5562 -16.3420 C 0 0 0 0 0 1 0 0 0 0 0 0 + 110.7239 28.6101 -15.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 + 112.1229 27.5393 -15.5292 O 0 0 0 0 0 0 0 0 0 0 0 0 + 111.9551 26.4070 -14.4613 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.5765 27.9321 -14.8598 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.6123 26.2402 -13.3175 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.8343 25.4337 -12.6849 N 0 0 0 0 0 4 0 0 0 0 0 0 + 104.8342 24.9484 -12.5389 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.8448 25.5324 -12.7387 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2163 26.4778 -12.8598 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2964 26.9436 -12.7528 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5894 26.4767 -12.3635 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3672 26.6103 -12.1020 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5457 25.8481 -11.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8631 26.3205 -11.5299 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.0613 25.5743 -10.3758 C 0 0 0 0 0 2 0 0 0 0 0 0 + 98.4777 24.3436 -9.6927 N 0 0 0 0 0 1 0 0 0 0 0 0 + 99.1057 24.2270 -10.1176 C 0 0 2 0 0 3 0 0 0 0 0 0 + 100.0931 24.9169 -10.8860 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.6413 26.2534 -13.0375 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 15 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 13 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 13 2 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 14 5 1 1 0 0 0 + 14 28 1 0 0 0 0 + 14 3 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 2 1 0 0 0 0 + 16 17 1 1 0 0 0 + 16 2 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 26 1 0 0 0 0 + 26 25 1 1 0 0 0 + 27 22 1 6 0 0 0 + 27 24 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 18 1 6 0 0 0 + 28 15 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 32 0 0 1 0 0 0 0 0999 V2000 + 107.9401 25.1428 -13.6256 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.7686 25.1712 -12.9167 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.8387 25.1992 -12.8285 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5267 25.3154 -12.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9651 24.3761 -11.5593 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6390 24.8328 -11.3884 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7394 24.0668 -10.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1767 22.8665 -10.0412 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3089 22.0976 -9.2739 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.0090 22.5917 -9.0800 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.6085 23.6916 -9.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.3285 23.9586 -9.4171 O 0 0 0 0 0 0 0 0 0 0 0 0 + 98.0579 25.2149 -9.9357 C 0 0 0 0 0 1 0 0 0 0 0 0 + 100.4513 24.4210 -10.5345 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3827 26.0176 -12.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3100 26.7651 -12.0507 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4210 27.9057 -12.6940 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4788 28.3499 -13.1816 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6278 27.6547 -13.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8203 28.1512 -13.7269 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8277 29.3535 -14.2225 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7214 29.8380 -14.7767 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5901 30.5324 -15.5255 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.4810 30.2971 -16.5301 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6599 31.3817 -17.3758 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6399 32.5042 -17.1017 N 0 0 0 0 0 1 0 0 0 0 0 0 + 107.6152 32.3382 -16.6999 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.8266 31.3074 -15.4896 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5740 26.4150 -12.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 14 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 11 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 6 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 19 29 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 28 1 0 0 0 0 + 23 22 1 1 0 0 0 + 24 23 1 0 0 0 0 + 25 27 1 0 0 0 0 + 25 24 1 0 0 0 0 + 27 26 1 6 0 0 0 + 27 28 1 0 0 0 0 + 29 4 1 0 0 0 0 + 29 15 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 26 29 0 0 0 0 0 0 0 0999 V2000 + 110.0256 26.8073 -13.9941 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.7325 27.1046 -13.8516 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.3602 28.3679 -14.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.3161 29.2338 -14.6198 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.9702 30.4595 -15.1922 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.6933 30.8541 -15.1221 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.7068 30.0162 -14.6376 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.0303 28.7590 -14.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0000 27.9481 -13.6811 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2206 26.6332 -13.2610 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9817 26.2336 -12.9475 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9982 27.2469 -13.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6601 27.3682 -12.8041 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8641 26.3859 -12.1216 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3818 25.1697 -11.9341 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.5455 24.3277 -11.5057 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.4980 24.4426 -10.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.6913 25.4987 -10.5569 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.6867 25.2384 -9.5690 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.3401 24.1797 -8.7963 N 0 0 0 0 0 0 0 0 0 0 0 0 + 99.0140 23.2030 -9.0363 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.0981 23.2512 -9.9282 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0722 28.5250 -13.1420 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7054 29.4160 -13.8042 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0201 29.3831 -13.9889 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6408 28.2920 -13.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 26 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 22 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 13 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 12 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 34 37 0 0 0 0 0 0 0 0999 V2000 + 100.0715 22.9611 -9.2297 C 0 0 0 0 0 1 0 0 0 0 0 0 + 99.4186 23.7675 -9.4084 O 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9660 24.6580 -10.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.2050 25.6706 -10.6654 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.6222 26.9177 -11.6311 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7487 27.0716 -12.0606 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5925 26.1141 -11.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7883 26.3505 -12.0692 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5301 25.6420 -11.2719 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6615 26.2456 -11.5394 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.6513 27.2947 -12.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6165 27.8285 -13.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8842 28.3829 -12.8874 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5119 28.5313 -14.2049 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.8506 29.2492 -14.6406 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.0917 29.4206 -15.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.1970 28.5571 -15.0270 C 0 0 0 0 0 3 0 0 0 0 0 0 + 111.4332 28.5270 -15.7588 C 0 0 0 0 0 3 0 0 0 0 0 0 + 111.5964 29.2374 -16.6919 C 0 0 0 0 0 0 0 0 0 0 0 0 + 112.8756 29.3183 -17.3439 N 0 0 0 0 0 2 0 0 0 0 0 0 + 113.9198 28.4364 -17.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 + 114.1594 27.6896 -16.7725 O 0 0 0 0 0 0 0 0 0 0 0 0 + 115.2536 28.8519 -17.7384 C 0 0 0 0 0 3 0 0 0 0 0 0 + 116.5368 28.4018 -17.2139 C 0 0 0 0 0 3 0 0 0 0 0 0 + 117.6873 28.5744 -17.6623 N 0 0 0 0 0 2 0 0 0 0 0 0 + 118.5947 28.7161 -17.3450 C 0 0 0 0 0 2 0 0 0 0 0 0 + 118.8232 27.5886 -17.1879 C 0 0 0 0 0 1 0 0 0 0 0 0 + 110.5870 30.2200 -16.9855 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.2603 30.1499 -16.3857 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.3036 27.9677 -14.5633 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2008 28.4881 -14.4311 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1527 28.1204 -13.6315 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4371 27.3155 -12.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0628 25.0301 -10.7832 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 34 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 2 0 0 0 0 + 23 24 2 0 0 0 0 + 23 21 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 27 1 0 0 0 0 + 28 19 2 0 0 0 0 + 28 29 1 0 0 0 0 + 29 16 2 0 0 0 0 + 30 31 1 0 0 0 0 + 30 12 2 0 0 0 0 + 31 32 1 0 0 0 0 + 32 33 1 0 0 0 0 + 33 11 2 0 0 0 0 + 33 8 1 0 0 0 0 + 34 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 27 0 0 0 0 0 0 0 0999 V2000 + 100.0858 24.7926 -10.5223 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9903 25.1916 -10.9162 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.9421 25.3313 -11.6890 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.4052 26.4077 -12.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5620 27.3941 -12.4485 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8150 28.4474 -13.0628 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0974 28.7218 -13.5045 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9506 27.7830 -13.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6777 26.6018 -12.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8571 25.8598 -13.0507 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.8402 26.5392 -13.6282 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2831 27.7470 -13.8347 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0582 28.7712 -14.3766 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.4151 28.3825 -14.7929 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.1448 29.4065 -15.4740 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7040 30.7345 -15.5248 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6860 30.9035 -14.8511 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5615 29.9930 -14.6029 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.5438 23.8152 -9.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.2046 23.7452 -9.4348 C 0 0 0 0 0 3 0 0 0 0 0 0 + 97.7462 22.7066 -8.4831 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.4711 21.9129 -7.8504 N 0 0 0 0 0 2 0 0 0 0 0 0 + 99.7086 21.7418 -8.5232 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3055 22.7221 -9.3207 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 19 2 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 2 0 0 0 0 + 9 4 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 12 8 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 13 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 24 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 32 0 0 1 0 0 0 0 0999 V2000 + 99.3844 21.2888 -8.4612 C 0 0 0 0 0 1 0 0 0 0 0 0 + 100.5665 21.6731 -9.1153 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5555 22.8646 -9.7012 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.3388 23.6591 -9.6614 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.2888 24.9409 -10.2439 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3557 25.4955 -10.9733 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4941 24.7387 -10.9537 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5928 25.3036 -11.6199 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7171 24.5937 -11.5532 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5997 25.3980 -12.0261 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0148 26.7133 -12.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4956 27.8578 -13.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7566 28.4002 -12.9871 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0763 29.2774 -14.0424 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0235 30.0417 -13.7326 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.9672 30.6307 -14.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0018 30.2282 -16.0121 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.9157 30.8458 -16.9369 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.8552 31.7770 -16.5095 C 0 0 1 0 0 3 0 0 0 0 0 0 + 111.0020 32.3499 -17.1003 N 0 0 0 0 0 1 0 0 0 0 0 0 + 111.8092 31.7824 -18.2946 S 0 0 0 0 0 1 0 0 0 0 0 0 + 111.7647 30.9921 -19.1949 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.2119 30.6411 -18.6722 O 0 0 0 0 0 1 0 0 0 0 0 0 + 112.9739 32.4378 -18.6342 O 0 0 0 0 0 15 0 0 0 0 0 0 + 109.4908 32.3904 -15.2559 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.0474 31.4198 -14.3013 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6670 28.4893 -13.7544 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4224 28.4103 -13.3435 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9649 27.4339 -12.5862 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7460 26.5712 -12.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5884 23.4818 -10.3426 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 31 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 30 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 1 0 0 0 0 + 16 26 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 20 1 6 0 0 0 + 19 25 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 21 1 0 0 0 0 + 25 26 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 12 2 0 0 0 0 + 28 29 2 0 0 0 0 + 29 30 1 0 0 0 0 + 30 8 1 0 0 0 0 + 31 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 26 0 0 0 0 0 0 0 0999 V2000 + 103.3677 21.0167 -10.3945 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.4823 20.9405 -9.1844 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5269 21.7766 -9.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6634 22.9397 -10.0348 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7713 23.9851 -10.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3497 25.3389 -10.5053 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1225 25.4818 -11.4353 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.3340 25.9888 -12.0061 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1510 26.9408 -12.9032 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9132 27.5307 -12.9863 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8056 28.6509 -13.4916 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7007 29.2738 -14.1710 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8246 28.5979 -14.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1051 27.5357 -13.5982 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4600 27.3595 -13.8938 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9682 28.1468 -14.7013 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9874 28.9879 -14.9153 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4572 29.8885 -15.9625 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4499 30.4790 -16.6168 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.3644 30.6555 -16.1044 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.7400 23.8166 -9.4486 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.3303 22.5959 -8.9540 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2076 21.5641 -8.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0461 20.4716 -8.1898 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 21 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 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103.5740 29.1077 -13.1651 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6018 29.3333 -13.7255 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1881 28.3215 -14.1407 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.6542 27.1165 -13.9052 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.8360 26.1123 -14.0090 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9683 26.7558 -14.4536 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4320 28.0656 -14.7283 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3515 29.0679 -15.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.5254 28.6857 -15.8287 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.2205 29.6074 -16.6107 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.0372 30.9333 -16.4828 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.1478 31.2519 -15.5662 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.1302 32.5410 -15.1293 O 0 0 0 0 0 0 0 0 0 0 0 0 + 109.1553 33.3195 -15.2337 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.0887 30.3271 -15.2161 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.8965 24.8005 -10.5924 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.3133 23.8798 -9.7409 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 29 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 1 0 0 0 + 17 18 1 1 0 0 0 + 17 12 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 20 16 1 0 0 0 0 + 21 28 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 28 1 0 0 0 0 + 25 26 1 6 0 0 0 + 27 26 1 0 0 0 0 + 29 30 1 0 0 0 0 + 30 5 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 19 0 0 0 0 0 0 0 0999 V2000 + 110.7836 26.1797 -14.1424 C 0 0 0 0 0 15 0 0 0 0 0 0 + 108.5174 27.6544 -14.5586 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.0286 28.6655 -15.4085 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1955 29.0744 -15.4621 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.7757 27.9883 -14.3931 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.2864 27.4885 -14.0130 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9980 27.2894 -13.8957 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7138 26.4103 -13.5966 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.8218 27.7014 -13.9978 C 0 0 0 0 0 15 0 0 0 0 0 0 + 103.9107 27.5290 -13.7494 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6132 27.4017 -13.1614 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6146 27.2288 -12.6465 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8142 26.3779 -11.8387 N 0 0 0 0 0 2 0 0 0 0 0 0 + 99.8813 25.7139 -11.1646 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.4036 24.5807 -10.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.3405 24.6463 -9.8655 C 0 0 0 0 0 1 0 0 0 0 0 0 + 98.0045 23.4604 -8.6784 C 0 0 0 0 0 1 0 0 0 0 0 0 + 98.1671 22.8372 -8.1158 N 0 0 0 0 0 2 0 0 0 0 0 0 + 99.1951 22.8927 -8.5175 C 0 0 0 0 0 1 0 0 0 0 0 0 + 99.7148 23.9848 -9.6752 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7201 27.4220 -13.2353 N 0 0 0 0 0 1 0 0 0 0 0 0 + 103.3392 26.2184 -13.2986 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.2113 26.6344 -13.3550 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7568 27.4103 -13.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2485 28.0870 -14.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 25 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 25 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 24 1 0 0 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0 0 0 + 99.6159 28.0084 -12.0345 C 0 0 0 0 0 2 0 0 0 0 0 0 + 98.4827 27.8078 -11.3441 C 0 0 0 0 0 3 0 0 0 0 0 0 + 97.1156 28.0765 -10.3947 C 0 0 0 0 0 1 0 0 0 0 0 0 + 96.2372 25.4778 -8.3098 C 0 0 0 0 0 1 0 0 0 0 0 0 + 96.8089 24.8602 -8.4689 N 0 0 0 0 0 2 0 0 0 0 0 0 + 97.2666 25.4430 -9.7866 C 0 0 0 0 0 1 0 0 0 0 0 0 + 98.5570 26.3804 -10.8773 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.2008 29.0086 -14.3764 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5043 28.3763 -14.1917 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.8421 27.4339 -13.6371 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3404 26.7887 -13.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1491 23.3413 -11.7252 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 1 0 0 0 + 5 4 1 0 0 0 0 + 6 27 1 0 0 0 0 + 6 5 1 1 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 6 0 0 0 + 7 27 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 1 0 0 0 + 13 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 22 1 0 0 0 0 + 17 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 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0 0 0 0 0 0 + 99.8627 23.9853 -9.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3461 22.9579 -9.6708 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.7564 21.9111 -8.9109 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.5744 22.0428 -8.2669 C 0 0 0 0 0 3 0 0 0 0 0 0 + 97.9740 23.1325 -8.5668 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.5418 24.0956 -9.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.0525 25.1599 -9.9126 F 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0524 27.7983 -12.7258 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4331 28.9140 -13.2776 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7401 29.0005 -13.6275 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4012 27.9793 -13.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0019 28.3110 -14.4721 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 27 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 21 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 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101.5584 27.4729 -12.4651 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.4522 26.3186 -11.8106 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.2732 26.2271 -11.1632 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.9220 25.1226 -10.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.7082 24.9378 -9.7670 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.3775 23.8402 -8.7669 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.1285 22.9746 -8.4000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3672 23.1824 -9.0602 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8032 24.2904 -9.8392 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8051 28.9076 -13.7645 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9109 29.2513 -14.2335 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.9700 28.4484 -14.2051 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9014 27.3272 -13.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.9087 25.0225 -13.8215 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 4 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 5 28 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 28 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 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0 0 0 + 101.3070 26.2468 -11.6010 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.1987 25.9537 -10.9952 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.0244 24.8047 -10.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.7921 24.5586 -9.5832 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.6525 23.4613 -8.7492 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.4964 22.5640 -8.5582 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8236 22.7997 -9.0868 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0359 23.9617 -9.8619 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2579 29.0435 -13.5487 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2645 29.4654 -14.2365 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.4837 28.9000 -14.2491 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5614 27.7336 -13.6878 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3194 28.0622 -14.7474 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 25 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 20 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 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0 0 0 0 0 0 0 + 103.6549 27.0305 -12.7718 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5720 25.9115 -12.5192 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9780 24.9087 -11.8499 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7406 25.3943 -11.5972 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8504 24.6329 -10.8247 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2432 23.4280 -10.2732 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3999 22.6446 -9.4919 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.0876 23.0863 -9.2860 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.6854 24.2388 -9.9109 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.4699 24.7203 -9.6982 O 0 0 0 0 0 0 0 0 0 0 0 0 + 97.6522 23.9115 -8.8940 C 0 0 0 0 0 1 0 0 0 0 0 0 + 100.5545 25.0799 -10.6438 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.4236 30.7421 -14.8785 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.9405 31.3503 -15.9257 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 6 0 0 0 + 3 28 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 15 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 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0 0 0 0 0 0 0 0 + 103.6054 28.5322 -13.7373 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9296 29.4332 -14.2502 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.2849 28.9253 -14.8875 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7499 29.3461 -15.5339 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0309 29.4460 -15.7105 C 0 0 2 0 0 3 0 0 0 0 0 0 + 101.8018 30.3327 -16.0041 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.0138 29.6491 -14.2418 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.2544 29.2418 -15.1785 N 0 0 0 0 0 4 0 0 0 0 0 0 + 100.5690 27.6937 -14.8546 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.2481 29.0699 -14.8062 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.3077 28.7542 -13.2334 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1415 28.0209 -12.4645 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6458 26.9123 -11.8468 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6121 26.6568 -12.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0116 23.4923 -10.6487 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 3 1 0 0 0 0 + 1 2 1 0 0 0 0 + 2 4 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 6 27 1 6 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 6 0 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0 + 100.4718 25.9746 -11.1479 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.3770 24.7792 -10.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3919 23.8836 -10.3320 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2911 22.7500 -9.5088 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.0781 22.3950 -9.0161 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.0595 23.3232 -8.9493 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.0460 22.8127 -8.1448 N 0 0 0 0 0 1 0 0 0 0 0 0 + 99.1438 24.5024 -9.7296 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2019 29.2352 -13.7204 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1680 29.7365 -14.4872 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4654 29.4429 -14.3436 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7030 28.2912 -13.7082 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.4131 29.2571 -14.4571 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 27 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 22 1 0 0 0 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101.2609 25.7243 -11.6035 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.3366 25.3703 -11.3079 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.7995 24.3306 -10.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.6438 23.6777 -10.6564 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.1687 22.5604 -9.7454 C 0 0 0 0 0 2 0 0 0 0 0 0 + 98.5020 22.5985 -8.5701 C 0 0 1 0 0 3 0 0 0 0 0 0 + 98.0345 21.8663 -7.4954 F 0 0 0 0 0 0 0 0 0 0 0 0 + 99.5766 23.2202 -8.4429 C 0 0 2 0 0 3 0 0 0 0 0 0 + 99.6297 23.2805 -7.0999 F 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4145 23.8911 -9.4045 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5739 27.7808 -12.5025 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9745 28.9150 -12.9668 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2766 28.9666 -13.5663 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7054 27.8666 -13.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8602 29.8737 -14.8080 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 28 1 0 0 0 0 + 3 2 1 1 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 1 6 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 27 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 24 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 23 1 0 0 0 0 + 17 16 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 20 1 6 0 0 0 + 21 22 1 1 0 0 0 + 23 21 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 2 0 0 0 0 + 27 26 1 0 0 0 0 + 27 11 2 0 0 0 0 + 28 7 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 32 36 0 0 0 0 0 0 0 0999 V2000 + 97.6212 25.2760 -9.6277 C 0 0 0 0 0 1 0 0 0 0 0 0 + 98.7186 26.0452 -10.7968 O 0 0 0 0 0 0 0 0 0 0 0 0 + 99.7075 25.2183 -10.6942 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.6714 23.9778 -9.9150 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7806 23.2406 -9.9435 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8318 23.8094 -10.5283 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8473 25.0881 -11.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9891 25.6501 -11.8060 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0499 25.0814 -11.2910 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8924 26.0349 -11.5773 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.3885 27.2237 -12.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9120 28.2403 -13.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0360 29.0802 -12.8382 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5719 29.5898 -14.0819 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3860 30.4801 -13.8904 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.4669 30.9447 -14.8343 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.9345 32.2201 -14.8019 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.8542 32.6852 -15.7378 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.6127 31.7114 -16.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 + 111.7458 32.1612 -17.0106 O 0 0 0 0 0 0 0 0 0 0 0 0 + 112.4830 31.2411 -17.7472 C 0 0 0 0 0 2 0 0 0 0 0 0 + 113.8395 31.6964 -18.1594 C 0 0 0 0 0 2 0 0 0 0 0 0 + 114.3501 30.5090 -18.6713 N 0 0 0 0 0 0 0 0 0 0 0 0 + 114.0633 29.1991 -18.7152 C 0 0 0 0 0 2 0 0 0 0 0 0 + 113.3025 29.9916 -19.2285 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.1360 30.4194 -16.4925 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.0909 30.0310 -15.6289 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.3561 28.5608 -14.2350 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0297 28.5527 -14.0769 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4190 27.6510 -13.2043 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1227 26.9286 -12.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7356 25.8292 -11.5214 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 + 25 23 1 0 0 0 0 + 26 19 2 0 0 0 0 + 26 27 1 0 0 0 0 + 27 16 2 0 0 0 0 + 28 29 1 0 0 0 0 + 28 12 2 0 0 0 0 + 29 30 2 0 0 0 0 + 30 31 1 0 0 0 0 + 31 11 2 0 0 0 0 + 31 8 1 0 0 0 0 + 32 7 1 0 0 0 0 + 32 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 26 0 0 0 0 0 0 0 0999 V2000 + 100.0718 25.7106 -10.7845 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.1250 25.9911 -11.4064 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.9505 27.1598 -12.0065 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.9854 27.7389 -12.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6825 28.9484 -13.2726 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6671 29.4969 -13.9628 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9644 28.9687 -14.1214 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1779 27.7744 -13.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2207 27.1036 -12.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8547 25.9437 -12.5621 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.0583 25.8471 -13.0537 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2640 26.9436 -13.7022 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5443 27.1198 -14.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5204 26.2653 -14.0993 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.6877 26.7867 -14.5656 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.4660 28.1805 -15.1233 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9707 28.6531 -14.8590 S 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9254 24.4680 -10.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.7651 24.0476 -9.4639 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.7813 22.8577 -8.6906 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.6906 22.1107 -8.4893 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9710 22.6122 -8.8947 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0977 23.7288 -9.6700 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 18 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 4 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 8 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 12 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 13 1 0 0 0 0 + 18 23 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 33 0 0 0 0 0 0 0 0999 V2000 + 100.4413 25.6491 -11.3531 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.4183 26.1495 -11.6780 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3413 26.0194 -12.5967 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1934 27.0452 -12.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8920 28.2158 -13.1310 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6473 29.1020 -13.4989 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.8785 28.8919 -13.9179 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3310 27.7785 -13.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5150 26.6655 -13.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5111 25.5436 -13.2932 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.6875 25.8599 -13.7929 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6475 27.3243 -14.0180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6829 27.9994 -14.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.8793 27.3181 -14.7139 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.8509 27.9864 -15.4297 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.6128 29.1886 -15.8332 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.5358 29.8282 -15.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.4713 31.2878 -15.3624 N 0 0 0 0 0 2 0 0 0 0 0 0 + 109.5585 32.0218 -16.0314 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.5748 33.2410 -15.9530 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.9230 34.2466 -15.5464 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.5095 34.2884 -16.5046 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5336 29.2515 -14.8953 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.0712 24.5192 -10.3807 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7625 24.2092 -9.3145 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.2522 23.0315 -8.5578 C 0 0 0 0 0 2 0 0 0 0 0 0 + 98.8608 22.9149 -8.3230 N 0 0 0 0 0 2 0 0 0 0 0 0 + 98.2803 23.2869 -9.3458 C 0 0 0 0 0 2 0 0 0 0 0 0 + 98.9156 23.8697 -10.5025 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 24 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 9 4 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 12 8 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 17 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 23 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 13 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 24 1 0 0 0 0 + 29 28 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 30 0 0 1 0 0 0 0 0999 V2000 + 106.7796 32.5606 -15.4042 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.9199 32.4188 -15.5062 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.9593 31.0590 -15.2389 C 0 0 2 0 0 3 0 0 0 0 0 0 + 109.0758 30.6220 -15.8681 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.3241 29.2977 -15.8540 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.4255 28.4657 -15.1144 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.2137 28.8798 -14.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3008 27.9849 -14.2392 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7244 26.6846 -14.0180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6269 26.0727 -13.5837 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.4932 27.0096 -13.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1705 27.0139 -12.9323 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4977 25.9039 -12.6138 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.4959 25.8678 -11.7242 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.6271 25.2298 -11.5226 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.1579 24.2401 -10.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4042 24.4068 -9.3256 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.6621 23.7783 -8.3390 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.7760 22.8539 -8.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.0928 22.3583 -7.4617 O 0 0 0 0 0 1 0 0 0 0 0 0 + 98.6921 22.4425 -9.7089 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.3450 23.1569 -10.7800 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6157 28.0349 -12.9635 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9585 29.0506 -13.4515 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2107 29.1828 -13.8551 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9100 28.1679 -13.8777 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8247 30.1663 -14.8672 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 6 0 0 0 + 3 27 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 19 2 0 0 0 0 + 22 16 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 12 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 25 1 0 0 0 0 + 26 11 2 0 0 0 0 + 27 7 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 23 0 0 1 0 0 0 0 0999 V2000 + 100.9931 21.6366 -11.9701 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.2338 20.4468 -11.1144 O 0 0 0 0 0 1 0 0 0 0 0 0 + 102.0217 21.3767 -10.3635 C 0 0 1 0 0 0 0 0 0 0 0 0 + 101.6031 22.8755 -10.3224 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8216 23.2660 -9.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7353 24.4678 -10.1763 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2825 25.1284 -11.2348 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0996 25.8680 -11.9891 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5457 26.9846 -12.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3530 27.7882 -13.3215 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9074 28.8850 -13.8266 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7033 29.3391 -13.7944 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8943 28.5332 -13.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5657 28.6784 -12.7457 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.0148 27.6571 -12.1262 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9644 26.8897 -11.9900 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1765 27.3416 -12.4977 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.3300 22.6665 -8.6434 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5663 21.2989 -8.4178 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2029 20.6654 -9.1504 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.0220 19.4717 -8.5467 O 0 0 0 0 0 1 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 3 1 1 1 0 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-13.6484 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8040 27.6656 -13.8702 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6787 28.5762 -14.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3081 29.8519 -14.6248 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.3449 30.7584 -15.0079 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.4596 30.2871 -15.4510 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.8750 28.9556 -15.2874 N 0 0 0 0 0 2 0 0 0 0 0 0 + 108.0247 28.2317 -14.5453 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.6816 24.0271 -10.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2731 23.6396 -8.9869 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.5911 22.6920 -8.1003 C 0 0 0 0 0 2 0 0 0 0 0 0 + 98.4195 22.4052 -7.9944 N 0 0 0 0 0 2 0 0 0 0 0 0 + 97.9399 22.5841 -9.1533 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.5827 23.3159 -10.2360 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 19 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 2 0 0 0 0 + 9 4 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 12 8 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 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-13.9897 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.5772 30.4967 -16.3759 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.5047 29.9315 -15.7168 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9387 28.7119 -13.7430 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6655 28.7216 -13.5094 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9881 27.7249 -12.7759 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6331 26.8502 -12.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1413 23.8134 -10.4145 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 35 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 34 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 23 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 19 1 0 0 0 0 + 22 20 2 0 0 0 0 + 24 23 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 28 1 0 0 0 0 + 26 27 1 0 0 0 0 + 29 19 2 0 0 0 0 + 29 30 1 0 0 0 0 + 30 16 2 0 0 0 0 + 31 32 1 0 0 0 0 + 31 12 2 0 0 0 0 + 32 33 2 0 0 0 0 + 33 34 1 0 0 0 0 + 34 8 1 0 0 0 0 + 35 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 0 0 0 0 0 0999 V2000 + 97.5729 24.1621 -8.8180 C 0 0 0 0 0 1 0 0 0 0 0 0 + 98.3782 25.0078 -9.8485 O 0 0 0 0 0 0 0 0 0 0 0 0 + 99.4546 24.3856 -10.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.6817 23.1804 -9.3733 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9567 22.5816 -9.5349 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9516 23.3215 -10.2263 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6244 24.5526 -10.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5725 25.2138 -11.5938 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8257 24.5564 -11.6293 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6445 25.4134 -12.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0224 25.0480 -12.5578 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.8204 26.7233 -12.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1187 27.9509 -13.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5012 28.3309 -13.4097 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8192 29.3692 -14.0164 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0857 29.5912 -14.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.1639 28.8521 -13.4104 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.6813 30.4469 -15.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.9836 30.7991 -16.0490 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5384 31.5591 -16.9437 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.6804 32.3258 -16.6828 N 0 0 0 0 0 0 0 0 0 0 0 0 + 109.3278 31.9493 -15.6937 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.8958 30.9950 -14.9225 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1857 28.6554 -13.4287 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9611 28.4023 -13.0834 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6917 27.2510 -12.3537 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5888 26.4731 -12.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3857 25.0970 -10.8710 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 28 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 10 1 0 0 0 0 + 12 27 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 16 17 1 0 0 0 0 + 18 23 1 0 0 0 0 + 18 16 1 0 0 0 0 + 19 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2 0 0 0 0 0 0 + 106.0794 29.7861 -14.6287 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4039 29.4922 -15.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.1626 30.4659 -15.7519 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.3379 30.2023 -16.3488 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.8372 28.9496 -16.1623 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.2208 28.0577 -15.3486 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.0141 28.2774 -14.8158 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8064 29.1372 -13.2211 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8717 28.4007 -12.6292 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0593 27.2511 -12.0318 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2991 26.7597 -12.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8272 24.7838 -10.4904 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 7 26 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 11 25 2 0 0 0 0 + 12 22 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 21 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 19 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 25 24 1 0 0 0 0 + 25 8 1 0 0 0 0 + 26 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 32 0 0 0 0 0 0 0 0999 V2000 + 110.9998 23.4698 -14.8146 C 0 0 0 0 0 1 0 0 0 0 0 0 + 110.2928 24.0775 -14.4626 O 0 0 0 0 0 0 0 0 0 0 0 0 + 109.8525 25.0543 -14.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.3234 25.4844 -15.5277 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.4880 26.8980 -15.9194 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.1008 27.2993 -15.3329 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.6870 26.5048 -14.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3538 26.8531 -14.3243 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0968 25.9249 -13.7407 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9112 26.0997 -13.3407 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.3586 27.1519 -13.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2434 27.9534 -13.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0921 27.4930 -12.9857 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1757 26.4578 -12.3795 N 0 0 0 0 0 2 0 0 0 0 0 0 + 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0 0 0 0 0 0 0 0 0 0 0 + 103.8855 27.8064 -13.7024 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.0602 27.2938 -13.2986 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5894 26.4672 -12.5305 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3870 26.4958 -12.1535 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8957 25.5754 -11.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8150 25.4808 -11.1512 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.3473 24.7445 -10.2417 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2165 23.6393 -9.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8048 22.6460 -8.8747 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1435 21.5538 -8.8093 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.0386 20.7732 -8.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 + 97.7401 21.1899 -7.7767 C 0 0 0 0 0 3 0 0 0 0 0 0 + 96.7864 20.3748 -7.2182 C 0 0 0 0 0 3 0 0 0 0 0 0 + 97.2395 18.8668 -7.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 96.2774 18.2105 -6.7747 F 0 0 0 0 0 0 0 0 0 0 0 0 + 98.5253 18.4724 -7.2683 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.3509 19.4486 -7.7095 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3978 23.6768 -9.9143 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8841 24.6767 -10.6604 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6583 28.0571 -13.5395 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6720 29.0703 -14.3083 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.8263 29.6100 -14.8521 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6301 28.8464 -14.9026 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.4509 30.4684 -16.5320 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 6 0 0 0 + 3 35 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 1 6 0 0 0 + 7 8 1 0 0 0 0 + 8 34 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 30 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 22 28 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 2 0 0 0 0 + 25 26 1 0 0 0 0 + 27 25 1 0 0 0 0 + 28 27 2 0 0 0 0 + 29 19 1 0 0 0 0 + 30 29 2 0 0 0 0 + 31 13 2 0 0 0 0 + 32 31 1 0 0 0 0 + 33 32 1 0 0 0 0 + 34 33 1 0 0 0 0 + 34 11 2 0 0 0 0 + 35 7 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 30 0 0 0 0 0 0 0 0999 V2000 + 101.6423 21.1684 -9.9136 C 0 0 0 0 0 1 0 0 0 0 0 0 + 100.6924 21.5889 -8.9873 O 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8604 22.7800 -9.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4436 23.6729 -10.0800 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.8096 24.8403 -10.6261 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6082 25.7556 -11.4189 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.5576 25.8052 -11.7116 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.4398 26.0152 -12.5194 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2676 26.7292 -12.8469 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7590 27.6794 -12.8871 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9935 28.7042 -13.4774 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1243 28.7491 -13.9903 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9203 27.8386 -13.9686 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5461 26.7175 -13.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7503 25.7991 -13.5787 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.7056 26.2989 -14.0428 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2529 27.5078 -14.2496 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1231 28.4157 -14.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.4537 27.8860 -14.9069 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.3409 28.5660 -15.8511 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.8931 30.0947 -16.1265 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6515 30.2638 -15.9226 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6934 29.5151 -15.3003 C 0 0 0 0 0 2 0 0 0 0 0 0 + 98.6245 24.8927 -10.1589 C 0 0 0 0 0 3 0 0 0 0 0 0 + 97.9894 24.1051 -9.0330 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.5983 23.0751 -8.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.0263 22.3988 -7.7118 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 26 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 24 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 2 0 0 0 0 + 14 9 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 17 13 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 18 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 2 0 0 0 0 + 26 27 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 31 0 0 1 0 0 0 0 0999 V2000 + 99.8140 25.6247 -10.1324 F 0 0 0 0 0 0 0 0 0 0 0 0 + 99.5779 24.6818 -10.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.6494 24.8073 -11.1192 F 0 0 0 0 0 0 0 0 0 0 0 0 + 98.3563 24.5374 -9.4161 F 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3137 23.5061 -9.4309 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6454 23.2618 -9.9127 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.1284 22.3278 -9.6620 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6608 22.0586 -9.9183 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.2527 23.0380 -10.8568 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5101 24.0332 -11.0800 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.0728 24.8224 -11.9458 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3473 24.5804 -12.4906 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7048 25.6342 -13.2852 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.3438 26.6673 -13.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9073 27.8848 -13.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6932 28.8060 -14.2478 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3031 29.5697 -14.4696 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4135 30.1328 -14.6912 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.8871 30.2838 -15.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.6830 31.0478 -14.7988 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.4793 31.4686 -15.5329 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.1821 31.2011 -16.0403 N 0 0 0 0 0 2 0 0 0 0 0 0 + 109.0928 29.8119 -16.8822 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.0729 29.7500 -16.0501 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9219 28.1169 -13.0536 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3274 27.5713 -12.6402 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5809 26.5392 -12.1707 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4720 25.9647 -12.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2434 24.1918 -10.8337 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 1 6 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 6 0 0 0 + 10 9 1 0 0 0 0 + 10 29 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 28 2 0 0 0 0 + 15 14 1 0 0 0 0 + 15 25 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 19 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 0 0 0 0 + 28 27 1 0 0 0 0 + 28 11 1 0 0 0 0 + 29 6 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 30 0 0 1 0 0 0 0 0999 V2000 + 98.5551 23.3601 -11.9584 C 0 0 0 0 0 1 0 0 0 0 0 0 + 99.6648 24.6152 -12.7086 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8881 26.3996 -13.1999 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.0781 25.9883 -12.8061 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.8450 27.3803 -12.6729 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.4697 27.8013 -12.8924 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.4871 27.5293 -13.4221 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7240 28.0319 -13.8644 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.2145 27.9933 -14.4533 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8653 28.4202 -14.4879 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.8628 27.8573 -13.9293 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.9836 26.7413 -12.9041 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9465 25.8068 -12.3147 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7352 25.1826 -12.1356 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6670 24.9459 -11.9017 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.5522 23.9002 -11.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.7271 24.1317 -11.8582 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.3616 23.2215 -11.3744 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.3974 22.5097 -10.7252 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.2334 22.2031 -10.7734 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.3833 20.5416 -10.1673 S 0 0 0 0 0 3 0 0 0 0 0 0 + 108.6188 21.3777 -9.4319 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.4402 20.0028 -10.3187 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.9546 20.0947 -10.1624 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.5329 23.0262 -11.1060 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.3720 25.8840 -12.5136 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.4283 28.3699 -13.1931 C 0 0 2 0 0 3 0 0 0 0 0 0 + 101.9747 28.7491 -13.2598 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4062 28.3200 -13.6671 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1265 27.0832 -14.3830 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 4 2 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 29 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 9 1 6 0 0 0 + 11 8 1 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-13.0598 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4364 27.5376 -13.5791 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6694 28.0850 -14.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7708 27.2920 -13.9715 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.9535 27.7540 -14.4400 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.9850 29.0061 -15.1040 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.8498 29.7618 -15.1089 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.7107 29.3165 -14.6291 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3477 24.3206 -10.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5131 23.5974 -9.9373 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4891 22.4342 -9.2589 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2490 21.8944 -8.8498 N 0 0 0 0 0 0 0 0 0 0 0 0 + 99.2154 22.7211 -8.8673 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.2070 23.8905 -9.5169 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 19 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 4 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 8 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 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0 0 0 2 0 0 0 0 0 0 + 108.0211 26.8079 -14.2872 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.3049 26.2578 -14.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.5219 25.0262 -14.0571 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.7166 24.4364 -14.1796 C 0 0 0 0 0 3 0 0 0 0 0 0 + 111.5151 25.1295 -14.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 + 112.9256 24.5038 -14.9277 C 0 0 0 0 0 0 0 0 0 0 0 0 + 113.7587 25.5327 -15.9136 O 0 0 0 0 0 0 0 0 0 0 0 0 + 113.3986 24.0485 -14.0419 N 0 0 0 0 0 2 0 0 0 0 0 0 + 114.9557 23.9913 -14.0767 C 0 0 0 0 0 2 0 0 0 0 0 0 + 115.1249 24.2560 -12.4470 C 0 0 0 0 0 1 0 0 0 0 0 0 + 116.6810 24.1925 -13.8626 S 0 0 0 0 0 1 0 0 0 0 0 0 + 117.2349 23.1306 -12.3415 C 0 0 0 0 0 15 0 0 0 0 0 0 + 117.2456 23.6610 -14.4312 O 0 0 0 0 0 0 0 0 0 0 0 0 + 116.7727 23.1984 -14.9517 O 0 0 0 0 0 1 0 0 0 0 0 0 + 111.3690 26.6437 -15.4518 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.1827 27.1417 -15.0743 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.9989 26.0389 -14.1568 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0413 26.3860 -14.5872 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0622 26.1025 -13.6803 N 0 0 2 0 0 0 0 0 0 0 0 0 + 102.8807 26.7061 -12.6545 C 0 0 2 0 0 3 0 0 0 0 0 0 + 100.3402 25.4612 -11.9212 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 34 1 0 0 0 0 + 11 10 1 6 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 20 22 1 0 0 0 0 + 21 20 2 0 0 0 0 + 23 22 1 0 0 0 0 + 23 24 1 0 0 0 0 + 27 25 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 30 1 0 0 0 0 + 29 19 2 0 0 0 0 + 30 16 2 0 0 0 0 + 31 12 2 0 0 0 0 + 32 31 1 0 0 0 0 + 33 32 1 6 0 0 0 + 33 11 1 0 0 0 0 + 33 34 1 0 0 0 0 + 34 8 1 6 0 0 0 + 35 7 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 26 0 0 1 0 0 0 0 0999 V2000 + 103.5871 19.6601 -9.2016 C 0 0 0 0 0 15 0 0 0 0 0 0 + 103.6903 20.9526 -9.6317 O 0 0 0 0 0 1 0 0 0 0 0 0 + 104.3132 21.8066 -9.7142 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.1328 21.6282 -9.1414 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7427 22.7718 -9.3058 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.6849 23.8848 -10.5455 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4320 24.2347 -11.2205 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3826 25.2969 -12.1082 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6108 25.4666 -12.4211 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5865 26.2545 -12.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4978 26.9885 -12.9578 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5101 28.0987 -13.1038 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.6203 29.0296 -13.8431 N 0 0 0 0 0 1 0 0 0 0 0 0 + 103.0707 28.6235 -13.9952 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4855 28.8882 -14.4694 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7283 29.9657 -15.2292 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9758 28.6009 -14.3673 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5321 29.1614 -15.1518 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.4992 29.1176 -15.9185 C 0 0 0 0 0 1 0 0 0 0 0 0 + 100.2315 28.1050 -13.6964 N 0 0 0 0 0 1 0 0 0 0 0 0 + 100.2078 27.1830 -12.0320 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.8236 27.8820 -13.2252 C 0 0 2 0 0 3 0 0 0 0 0 0 + 101.0485 28.1360 -12.4511 N 0 0 1 0 0 4 0 0 0 0 0 0 + 101.3065 27.1559 -11.9093 C 0 0 1 0 0 0 0 0 0 0 0 0 + 102.1489 26.3737 -11.7706 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2446 26.2187 -12.2671 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5739 22.8457 -10.6296 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 4 1 0 0 0 0 + 3 5 1 6 0 0 0 + 3 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 26 1 0 0 0 0 + 11 10 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 16 1 0 0 0 0 + 21 24 1 0 0 0 0 + 22 12 1 1 0 0 0 + 22 23 1 0 0 0 0 + 22 24 1 0 0 0 0 + 23 20 1 1 0 0 0 + 23 21 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 1 0 0 0 + 26 25 1 0 0 0 0 + 27 6 1 0 0 0 0 + 27 3 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 24 0 0 1 0 0 0 0 0999 V2000 + 110.7235 27.7189 -13.2452 F 0 0 0 0 0 15 0 0 0 0 0 0 + 109.9038 25.3119 -11.9202 C 0 0 0 0 0 1 0 0 0 0 0 0 + 110.5948 24.9758 -12.4719 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.1110 24.6186 -12.6990 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.2044 25.1934 -13.3502 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.1884 25.8716 -13.3400 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.8540 26.9138 -14.1654 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6593 26.6837 -14.8236 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5905 27.5908 -14.3892 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.5880 27.4012 -13.8946 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.3320 27.6065 -13.4063 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1697 27.6158 -13.0944 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.2796 27.1147 -12.3850 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.2058 27.0301 -11.8760 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.5464 25.9018 -11.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.3600 25.6209 -10.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.9543 24.6423 -9.3762 C 0 0 1 0 0 3 0 0 0 0 0 0 + 97.8736 24.0777 -9.0194 N 0 0 0 0 0 2 0 0 0 0 0 0 + 98.0953 24.4040 -9.8478 C 0 0 0 0 0 2 0 0 0 0 0 0 + 98.7732 25.4270 -10.9989 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.1686 28.3100 -13.5262 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4053 28.7410 -14.2549 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7163 27.6912 -13.8527 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5541 27.2973 -14.0258 C 0 0 1 0 0 0 0 0 0 0 0 0 + 108.6096 25.6949 -12.8307 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 25 1 0 0 0 0 + 6 25 1 0 0 0 0 + 7 24 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 6 0 0 0 + 9 24 1 0 0 0 0 + 9 23 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 2 0 0 0 0 + 17 16 1 1 0 0 0 + 17 18 1 0 0 0 0 + 19 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 16 1 0 0 0 0 + 21 11 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 21 1 0 0 0 0 + 24 10 1 1 0 0 0 + 24 23 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 0 0 0 0 0 0999 V2000 + 109.8438 32.6173 -15.7227 C 0 0 0 0 0 1 0 0 0 0 0 0 + 110.3875 31.2951 -15.8961 O 0 0 0 0 0 0 0 0 0 0 0 0 + 109.6044 30.3003 -15.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.0526 29.0609 -15.4965 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.1915 28.0348 -15.1350 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.0315 28.2565 -14.4228 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5222 29.5125 -14.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1738 29.7797 -14.0448 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3104 28.8962 -13.6510 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0633 29.3729 -13.5818 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0492 28.5065 -13.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7757 28.9901 -13.1004 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8156 28.2534 -12.5926 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9362 27.0047 -12.0758 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1841 26.5201 -12.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2663 27.2161 -12.7021 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3251 26.3084 -12.6094 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0088 25.1393 -12.0617 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6853 25.2837 -11.7416 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0052 24.3470 -10.9065 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6667 23.2113 -10.4988 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0528 22.2783 -9.6474 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7273 22.4324 -9.3267 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.0605 23.5419 -9.7792 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.7927 23.6500 -9.2772 O 0 0 0 0 0 0 0 0 0 0 0 0 + 98.1859 24.8126 -9.7499 C 0 0 0 0 0 1 0 0 0 0 0 0 + 100.6720 24.4879 -10.6134 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.3376 30.5767 -14.8044 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 28 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 16 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 15 14 1 0 0 0 0 + 15 19 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 27 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 23 1 0 0 0 0 + 24 23 2 0 0 0 0 + 24 25 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 24 1 0 0 0 0 + 28 7 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 30 0 0 0 0 0 0 0 0999 V2000 + 110.8276 27.6075 -15.4800 C 0 0 0 0 0 1 0 0 0 0 0 0 + 110.5674 29.0265 -15.7900 O 0 0 0 0 0 0 0 0 0 0 0 0 + 109.3416 29.3679 -15.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.9212 30.6525 -15.7513 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.7187 31.1108 -15.2753 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.7914 30.2238 -14.7683 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.1470 28.9147 -14.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2289 28.0046 -14.0986 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6404 26.6888 -13.9028 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5100 26.0447 -13.5141 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.4258 27.0343 -13.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1428 27.0000 -12.7712 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4240 26.0294 -12.3323 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3893 25.9329 -11.5709 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6144 25.3488 -11.2578 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.0246 24.2872 -10.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.9334 23.6209 -10.7309 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.0736 23.0657 -9.6491 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.5303 22.7756 -8.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 + 97.8675 22.0558 -7.5062 N 0 0 0 0 0 1 0 0 0 0 0 0 + 99.7341 23.0735 -8.4996 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4268 23.9913 -9.2755 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5122 28.0940 -12.9244 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9027 29.1443 -13.4357 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1111 29.2172 -13.8110 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8695 28.1698 -13.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.4471 28.4842 -14.7731 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 27 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 22 1 0 0 0 0 + 17 16 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 21 19 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 12 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 11 2 0 0 0 0 + 27 7 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 20 22 0 0 1 0 0 0 0 0999 V2000 + 105.4225 17.4513 -11.2267 F 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6245 18.0487 -10.1422 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.9915 17.7066 -8.8246 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2023 18.5278 -8.2762 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4137 19.8420 -8.6458 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0859 20.2866 -9.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2521 21.6631 -10.2588 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.3106 22.6766 -10.1304 S 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2641 23.9479 -11.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1772 24.1019 -11.9631 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9669 25.3027 -12.5351 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8762 25.7863 -12.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0539 26.9469 -12.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6734 27.8972 -13.1578 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3298 28.9967 -13.5022 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1101 29.3303 -13.1425 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3859 28.4473 -12.2804 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7674 27.2024 -11.8669 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4902 25.0672 -11.0507 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8143 19.4040 -10.3774 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 1 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 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101.3972 25.7428 -11.4826 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6561 26.9676 -12.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2058 27.9383 -12.1569 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.2484 28.8753 -13.2711 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.1307 29.3875 -13.7175 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.4770 28.6847 -13.3516 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.3163 26.8943 -12.3870 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.8067 24.7480 -11.0683 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0572 23.9425 -9.1740 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.3528 24.0524 -8.9804 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.1423 24.9674 -10.4624 N 0 0 0 0 0 2 0 0 0 0 0 0 + 108.5943 25.8712 -11.4141 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.8700 26.4057 -11.8663 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0911 27.3925 -12.3010 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.6637 28.5459 -12.9181 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9573 29.2359 -13.9046 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5961 29.1312 -13.6678 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1860 27.5576 -13.4607 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8579 27.0781 -12.4572 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.1760 26.1119 -11.9039 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 23 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 22 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 2 0 0 0 0 + 7 21 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 13 20 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 1 0 0 0 0 + 19 14 2 0 0 0 0 + 20 10 1 0 0 0 0 + 21 22 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 1 6 0 0 0 + 27 26 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 30 1 0 0 0 0 + 30 31 1 0 0 0 0 + 31 26 1 0 0 0 0 + 31 32 1 6 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 26 0 0 1 0 0 0 0 0999 V2000 + 112.6160 22.6194 -7.8336 O 0 0 0 0 0 0 0 0 0 0 0 0 + 112.8352 21.9379 -9.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 + 113.2889 21.2662 -9.9448 O 0 0 0 0 0 0 0 0 0 0 0 0 + 112.5066 21.9340 -10.5598 C 0 0 1 0 0 3 0 0 0 0 0 0 + 111.0046 22.2973 -10.4606 C 0 0 1 0 0 3 0 0 0 0 0 0 + 110.2631 21.7959 -11.6193 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.0047 22.4542 -11.7425 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.5753 23.1885 -10.9839 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.2727 23.6382 -11.6493 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6994 24.8759 -10.9922 S 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0818 25.0716 -11.6271 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2576 24.1171 -11.4397 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9899 24.7580 -11.5885 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2022 25.9238 -12.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2157 26.9285 -12.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6766 28.1426 -12.7600 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9757 29.1640 -13.1733 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6789 29.2195 -12.7476 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1915 28.0779 -12.2918 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9662 26.9498 -12.1031 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.4264 26.1527 -11.9033 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.8201 22.9218 -9.5166 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.0419 22.3863 -9.2506 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 1 1 0 0 0 + 4 2 1 0 0 0 0 + 5 6 1 6 0 0 0 + 5 23 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 1 0 0 0 + 8 22 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 21 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 20 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 11 1 0 0 0 0 + 22 23 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 24 0 0 1 0 0 0 0 0999 V2000 + 109.8800 20.8580 -9.7007 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.9560 21.2888 -9.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.5582 20.7861 -8.1220 O 0 0 0 0 0 1 0 0 0 0 0 0 + 108.0238 22.0723 -10.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.3575 23.0297 -11.1423 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.4382 23.9947 -11.5756 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2005 24.0927 -10.7656 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8158 22.8194 -10.3539 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.5718 22.3786 -10.1832 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.3162 22.0388 -10.0048 S 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3926 23.4281 -10.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2104 23.5959 -10.0650 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7732 24.6414 -10.7544 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7366 25.2664 -11.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7731 26.5473 -11.9545 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6566 27.3370 -11.8974 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7855 28.5963 -12.5579 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8525 29.0090 -13.2674 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9108 28.2819 -13.1351 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8885 27.1208 -12.4694 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7691 24.5826 -11.1932 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7579 21.9215 -9.9049 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 4 22 2 0 0 0 0 + 4 2 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 1 0 0 0 + 8 22 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 21 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 19 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 15 2 0 0 0 0 + 21 11 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 24 0 0 1 0 0 0 0 0999 V2000 + 112.2806 20.9580 -11.7836 O 0 0 0 0 0 1 0 0 0 0 0 0 + 111.3923 20.4208 -11.5754 C 0 0 0 0 0 3 0 0 0 0 0 0 + 111.6507 19.7881 -10.4710 O 0 0 0 0 0 1 0 0 0 0 0 0 + 110.0427 20.8400 -11.5767 C 0 0 1 0 0 3 0 0 0 0 0 0 + 109.7178 21.6919 -12.3773 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.3728 22.2844 -12.2925 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.4959 21.8619 -11.4785 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.2244 22.4559 -11.2760 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2675 23.9398 -10.9899 S 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5649 24.3883 -11.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8097 23.8369 -11.2486 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6434 24.6561 -11.2766 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9383 25.7185 -11.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2136 26.9343 -12.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9729 27.0553 -11.9030 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2708 28.2208 -12.1911 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8301 29.2324 -12.8937 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0626 29.1025 -13.2741 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7654 28.0092 -12.9891 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0955 25.6763 -12.2854 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5870 20.4969 -11.3474 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.9564 19.9886 -11.1292 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 2 1 6 0 0 0 + 4 22 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 21 1 0 0 0 0 + 7 8 1 6 0 0 0 + 8 9 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 9 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 14 2 0 0 0 0 + 20 13 1 0 0 0 0 + 20 10 1 0 0 0 0 + 21 22 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 20 22 0 0 0 0 0 0 0 0999 V2000 + 107.2323 17.8147 -11.7169 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5883 18.6940 -12.5098 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3185 19.9099 -12.2355 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5707 20.2226 -10.9544 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1675 21.5082 -10.3620 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5047 22.0501 -9.6847 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6793 22.5819 -9.4111 S 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4491 23.6030 -10.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3025 23.6549 -11.5123 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0099 24.8646 -12.3270 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0149 25.3057 -11.9797 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3501 26.5424 -12.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6280 27.3907 -12.9692 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4434 28.6666 -13.4692 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4387 29.0809 -13.0141 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0642 28.4001 -12.0258 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6265 27.0968 -11.7116 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5208 24.5668 -11.2904 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2305 19.2981 -10.1247 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5903 18.1586 -10.4803 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 20 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 19 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 18 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 17 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 8 1 0 0 0 0 + 20 19 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 20 19 0 0 1 0 0 0 0 0999 V2000 + 104.2995 19.3001 -9.2290 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7711 20.0885 -10.3528 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.7268 19.5330 -11.1730 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0134 20.0920 -12.2847 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5394 21.4384 -12.0881 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7056 21.9244 -11.6954 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4305 21.5035 -10.5309 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.0574 22.3917 -9.6190 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6176 22.6974 -8.9559 S 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9899 24.1984 -9.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4021 25.2107 -9.2448 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9201 26.2098 -10.6866 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0644 25.8488 -11.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9872 26.6353 -12.1613 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0567 26.3075 -12.8263 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.0381 27.4501 -12.6844 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.8938 28.5661 -13.4823 N 0 0 0 0 0 1 0 0 0 0 0 0 + 102.0938 28.6594 -13.4014 C 0 0 0 0 0 15 0 0 0 0 0 0 + 101.0759 27.6517 -12.5175 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.5715 24.6646 -10.9020 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 1 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 2 1 0 0 0 0 + 7 8 1 1 0 0 0 + 8 9 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 9 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 20 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 14 1 0 0 0 0 + 17 19 1 0 0 0 0 + 20 10 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 25 0 0 1 0 0 0 0 0999 V2000 + 113.2427 20.7826 -10.1518 O 0 0 0 0 0 0 0 0 0 0 0 0 + 112.9003 21.3326 -9.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 + 112.4361 20.5642 -9.2536 O 0 0 0 0 0 1 0 0 0 0 0 0 + 113.0293 22.6221 -10.3518 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.7264 23.2896 -10.3951 C 0 0 2 0 0 3 0 0 0 0 0 0 + 111.6874 23.8436 -11.5440 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.4982 24.4581 -11.9040 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.5074 24.4108 -11.4307 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.3051 24.9093 -12.1259 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9603 23.8807 -11.7453 S 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6889 25.0615 -12.1848 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.7731 25.6854 -12.9248 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6720 26.5638 -13.2468 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7007 26.3148 -12.6266 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.3707 26.9835 -12.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2729 26.5100 -11.9083 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.1331 27.2701 -11.8840 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.0660 28.5723 -12.4857 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0706 28.8570 -13.0502 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2440 28.1822 -13.2774 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9418 24.7891 -11.7068 S 0 0 0 0 0 0 0 0 0 0 0 0 + 109.6742 24.4146 -9.7492 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.8704 23.8636 -9.3868 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 4 2 1 0 0 0 0 + 5 4 1 1 0 0 0 + 5 23 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 1 0 0 0 + 8 22 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 1 6 0 0 0 + 11 21 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 6 0 0 0 + 14 21 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 19 1 0 0 0 0 + 20 15 2 0 0 0 0 + 22 23 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 20 22 0 0 1 0 0 0 0 0999 V2000 + 104.6495 17.0948 -11.2909 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2646 18.0949 -9.9073 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.7671 17.7485 -8.5210 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5058 18.6128 -7.8929 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0565 19.9650 -8.4203 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.1727 20.3384 -9.6388 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.3401 21.6961 -10.1815 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1865 22.6281 -10.0766 S 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2941 23.9601 -11.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3262 24.1086 -11.7851 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2089 25.3952 -12.3055 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0078 25.8140 -12.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1998 26.9679 -12.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8415 27.8976 -13.1290 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3792 29.0630 -13.5025 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1154 29.3605 -13.1471 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3995 28.4751 -12.3146 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8585 27.2421 -11.9105 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5419 25.0733 -11.0689 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5491 19.3712 -10.4776 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 19 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 19 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 18 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 16 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 20 2 1 0 0 0 0 + 20 6 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 20 17 0 0 1 0 0 0 0 0999 V2000 + 107.9062 21.1338 -11.1473 I 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9701 21.9720 -10.3562 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.8672 21.5481 -10.0170 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.3118 22.3802 -9.9784 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3579 23.3712 -10.5673 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.5774 23.7547 -10.7989 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8321 23.7900 -10.4119 S 0 0 0 0 0 1 0 0 0 0 0 0 + 102.3336 24.8797 -11.1595 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.0396 24.2738 -10.4423 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.6557 25.2910 -10.6543 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2308 25.8773 -11.4125 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3011 27.1935 -12.3089 C 0 0 0 0 0 1 0 0 0 0 0 0 + 100.2714 28.0696 -12.3278 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.8920 29.0904 -13.2892 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.6692 29.7651 -14.0694 N 0 0 0 0 0 1 0 0 0 0 0 0 + 101.7995 29.0017 -13.6591 C 0 0 2 0 0 3 0 0 0 0 0 0 + 100.8510 27.9754 -12.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8272 25.5215 -11.3802 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7819 23.4538 -11.0672 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7362 23.0436 -11.1205 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1 20 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 7 1 1 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 18 1 0 0 0 0 + 11 10 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 14 1 1 0 0 0 + 16 17 1 0 0 0 0 + 17 13 2 0 0 0 0 + 17 12 1 0 0 0 0 + 18 8 1 0 0 0 0 + 19 6 1 0 0 0 0 + 20 19 1 0 0 0 0 + 20 2 1 1 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 25 0 0 0 0 0 0 0 0999 V2000 + 107.7174 16.6918 -7.0288 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.3562 17.3676 -7.8956 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2744 18.6026 -8.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6707 19.6964 -7.3088 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8385 19.0627 -9.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1021 18.3358 -10.6932 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.0436 18.9797 -11.6166 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4854 20.2133 -11.5069 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.0676 20.9344 -10.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6985 21.8521 -10.0060 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0201 23.2471 -10.6447 S 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5739 24.0996 -10.9965 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4161 23.7482 -10.4897 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6245 24.8251 -10.8580 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3157 25.6948 -11.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9041 26.9128 -12.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7199 27.5962 -12.9727 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4828 28.8416 -13.5454 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3562 29.3191 -13.4069 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4653 28.6703 -12.5909 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6598 27.4384 -11.9903 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4752 25.3399 -11.5507 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5449 20.5013 -9.3611 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 23 1 0 0 0 0 + 5 3 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 23 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 22 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 21 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 19 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 22 12 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 16 17 0 0 1 0 0 0 0 0999 V2000 + 105.8928 23.4757 -11.3402 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.2568 23.8475 -10.5758 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8193 23.8437 -10.6105 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0383 22.8699 -9.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5765 21.5795 -9.1761 S 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7465 23.3169 -9.9908 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6166 22.6289 -9.4887 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.4136 24.6704 -10.9359 S 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1210 24.8592 -11.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7267 25.7761 -11.8107 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0264 26.8424 -12.3794 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.1234 27.1585 -13.5169 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0224 28.1107 -13.9779 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3325 28.8728 -13.2276 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5746 28.8649 -12.2097 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6304 27.8929 -11.8271 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 3 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 16 1 0 0 0 0 + 11 10 1 1 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 15 16 0 0 0 0 0 0 0 0999 V2000 + 106.6535 22.9358 -11.0798 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.2480 23.2698 -10.8905 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1265 22.3158 -10.2148 S 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8613 23.5500 -10.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7975 23.3880 -10.0590 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3596 24.5677 -11.1891 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6513 25.7066 -11.6159 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1846 26.7201 -12.3715 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4247 27.8230 -12.7798 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0933 27.8794 -12.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.7563 28.9409 -12.4197 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5534 26.9217 -11.5517 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3278 25.8445 -11.3133 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.7212 24.4338 -11.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4976 25.2842 -11.8554 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 0 0 0 0 + 7 13 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 6 1 0 0 0 0 + 14 2 1 0 0 0 0 + 15 14 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 11 12 0 0 0 0 0 0 0 0999 V2000 + 104.9565 27.5500 -13.7529 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.9385 26.8383 -13.2633 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4974 26.6676 -12.7742 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9228 27.9376 -13.2095 S 0 0 2 0 0 3 0 0 0 0 0 0 + 101.3101 27.2634 -12.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3883 28.0219 -12.1308 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6696 26.0070 -11.8045 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7418 25.5027 -11.0065 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.6908 25.7723 -10.6692 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8405 25.7841 -11.9606 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2900 24.6864 -11.1796 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 10 1 0 0 0 0 + 4 1 1 6 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 7 1 0 0 0 0 + 10 11 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 16 17 0 0 0 0 0 0 0 0999 V2000 + 108.1742 23.2427 -12.3184 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2816 23.9254 -12.6648 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9906 24.0049 -12.2687 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0004 22.5844 -12.4135 S 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5909 23.3651 -11.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4981 22.9220 -11.2441 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0366 24.5429 -11.0875 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1659 25.4526 -10.4182 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3637 26.3611 -11.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7316 27.4641 -11.8989 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.8417 28.1664 -12.7397 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.5987 28.0194 -12.4295 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.1772 26.8781 -11.7199 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0300 26.0439 -11.1174 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.3670 24.7849 -11.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9778 25.4533 -10.1978 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 15 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 14 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 15 7 1 0 0 0 0 + 15 16 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 15 16 0 0 0 0 0 0 0 0999 V2000 + 99.8445 28.4937 -12.1811 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.0619 27.7878 -12.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1537 26.6087 -11.7094 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2540 25.8271 -11.8018 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3613 26.1806 -12.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4444 25.3194 -12.1873 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6927 25.6755 -12.7072 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0524 27.0106 -13.2714 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.9666 24.6900 -12.6508 S 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9534 23.5903 -11.8446 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5266 22.3674 -11.7314 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.6107 24.1323 -11.7103 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8018 23.4449 -11.3145 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2914 27.5145 -12.7918 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1927 28.2694 -12.9433 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 12 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 5 2 0 0 0 0 + 15 14 1 0 0 0 0 + 15 2 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 15 16 0 0 0 0 0 0 0 0999 V2000 + 107.4528 25.8260 -13.2002 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8588 26.8579 -13.3440 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.4816 27.1160 -13.0929 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8850 28.6442 -13.4511 S 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2963 28.1847 -13.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2788 28.9426 -13.2644 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.3353 26.9401 -12.4329 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2006 26.3014 -11.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2938 25.1279 -11.2075 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2095 24.5573 -10.5139 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.9960 25.1887 -10.6321 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.8365 26.4115 -11.3604 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9144 26.9173 -12.0096 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5617 26.3030 -12.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8352 25.1819 -12.1062 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 14 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 7 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 8 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 7 1 0 0 0 0 + 14 15 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 10 10 0 0 0 0 0 0 0 0999 V2000 + 100.3402 27.4318 -11.7334 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.2133 27.3182 -11.5327 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4057 26.8482 -12.0194 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9859 25.7526 -11.6786 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5612 24.8779 -11.1003 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5813 25.9894 -12.2147 S 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2970 27.0751 -13.0380 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4052 27.3493 -14.0041 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.0413 27.4523 -12.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4488 28.2332 -13.3503 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 3 1 0 0 0 0 + 10 9 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 15 16 0 0 0 0 0 0 0 0999 V2000 + 105.9807 22.3047 -10.1263 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.6448 22.8335 -10.1662 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3323 22.0468 -9.6283 S 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3252 23.4426 -10.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1867 23.5276 -9.6185 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0210 24.3412 -10.7803 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4748 25.4921 -11.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2562 26.4056 -12.0600 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7044 27.5108 -12.6228 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3047 27.7337 -12.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6040 29.3712 -12.8614 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5088 26.9095 -11.6850 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1426 25.8311 -11.2347 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.3571 23.9961 -10.8813 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2768 24.7008 -11.3672 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 0 0 0 0 + 7 13 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 6 1 0 0 0 0 + 14 2 1 0 0 0 0 + 15 14 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 23 0 0 1 0 0 0 0 0999 V2000 + 100.6099 27.4524 -12.4545 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7916 27.2435 -12.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8173 28.0270 -13.5756 S 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1162 27.4922 -12.8092 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2571 27.9588 -12.8562 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0513 28.7727 -13.2483 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.1516 28.9503 -14.5778 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1778 29.7653 -14.8455 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5360 30.7305 -13.7826 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9359 30.6512 -12.7400 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5981 29.4519 -12.2124 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9279 26.5542 -11.9003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1480 25.8703 -11.0368 S 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5310 26.4744 -11.8009 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9837 26.0691 -10.6017 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3997 24.8183 -10.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0800 24.6351 -10.6366 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.6780 23.4008 -10.2229 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.6109 22.2718 -10.0485 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.8394 22.5165 -9.8522 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2131 23.7385 -10.2507 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 12 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 1 0 0 0 + 6 11 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 21 2 0 0 0 0 + 17 16 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 20 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 12 12 0 0 0 0 0 0 0 0999 V2000 + 106.4429 28.2610 -14.3520 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.7816 27.4100 -13.3434 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.9926 26.8174 -13.3720 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9526 26.5668 -12.4641 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4488 27.5623 -11.4528 S 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4712 25.9434 -10.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0824 25.6156 -9.9872 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8888 25.9469 -11.7633 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5232 25.8924 -11.8535 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.7934 27.1377 -12.1425 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.8649 25.9326 -12.7307 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8087 25.6695 -13.6813 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 4 1 0 0 0 0 + 11 8 1 0 0 0 0 + 12 11 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 24 0 0 1 0 0 0 0 0999 V2000 + 103.4699 30.4215 -15.3325 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2885 29.6679 -14.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2727 28.9690 -13.5128 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7971 28.1633 -13.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5066 28.2732 -13.8141 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7600 27.1907 -12.9176 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2843 26.3023 -12.2925 C 0 0 2 0 0 3 0 0 0 0 0 0 + 101.6061 26.3591 -11.7280 S 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7871 24.9238 -10.8374 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6033 24.4477 -10.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.5495 24.8849 -10.4575 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8128 23.2732 -9.7480 O 0 0 0 0 0 0 0 0 0 0 0 0 + 99.5931 22.7306 -9.1892 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.9541 21.3151 -8.6402 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.1868 24.5426 -10.8082 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6748 23.4648 -9.7179 S 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9216 25.3182 -11.7878 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2915 25.0049 -12.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0159 23.7987 -11.7902 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.3498 23.4301 -11.9397 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.0327 24.1668 -12.5941 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.4775 25.2618 -13.0436 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.0117 25.6591 -12.9991 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 3 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 7 6 1 1 0 0 0 + 7 17 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 15 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 12 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 15 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 18 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 12 12 0 0 0 0 0 0 0 0999 V2000 + 101.9540 23.0419 -9.8016 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5030 23.5045 -10.2562 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4401 24.5303 -10.9226 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5468 25.1593 -11.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3813 24.9723 -10.6451 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4094 26.4908 -12.4948 S 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4959 26.1340 -12.5135 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8648 27.1947 -13.4975 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.3763 27.6033 -13.6906 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.7706 28.7156 -14.7822 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.6112 25.0660 -11.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2918 24.7701 -11.3120 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 11 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 3 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 15 16 0 0 0 0 0 0 0 0999 V2000 + 101.9969 21.5572 -9.7659 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7088 22.3463 -9.3919 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0617 23.3637 -10.2590 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2699 23.2751 -10.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1220 22.3677 -10.7775 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5764 24.6499 -11.7440 S 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2433 25.2637 -11.4164 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8142 26.4219 -12.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5848 27.1514 -13.0308 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1637 28.3760 -13.6423 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8587 28.7857 -13.3127 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0431 28.1324 -12.3331 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6171 26.8776 -11.8591 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4336 24.4655 -10.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4476 24.7037 -9.8297 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 3 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 4 1 0 0 0 0 + 7 14 1 0 0 0 0 + 8 13 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 3 1 0 0 0 0 + 14 15 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 15 16 0 0 0 0 0 0 0 0999 V2000 + 105.6775 22.5970 -11.0560 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.4637 23.3105 -10.8686 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2112 22.6093 -9.9899 S 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2309 24.0535 -10.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1551 24.1065 -9.6919 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8585 24.9340 -11.1771 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2917 26.1114 -11.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9912 26.2766 -11.4517 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2349 27.3600 -11.7831 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7974 28.3375 -12.4292 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1530 28.1970 -12.8545 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8718 27.1110 -12.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7000 27.4256 -12.8028 Br 0 0 0 0 0 0 0 0 0 0 0 0 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29.1194 -12.6099 F 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2831 27.8632 -12.7466 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9734 26.7853 -12.2230 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.3508 24.4683 -11.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1620 25.2177 -11.7124 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 10 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 7 2 0 0 0 0 + 14 6 1 0 0 0 0 + 14 2 1 0 0 0 0 + 15 14 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 105.0010 20.7866 -9.8079 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.9978 21.7719 -9.8034 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6215 21.5111 -8.9963 S 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9208 23.0313 -9.5415 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8285 23.5057 -9.1358 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8436 23.6764 -10.3408 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6377 24.9396 -10.9512 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5856 25.4966 -11.7733 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3468 26.6759 -12.4762 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0764 27.2690 -12.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6723 28.5519 -13.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5451 28.7972 -13.1602 F 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7799 29.5265 -12.6585 F 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7515 28.9925 -13.8139 F 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1445 26.7352 -11.5117 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4965 25.6910 -10.7301 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0352 22.9355 -10.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9631 23.2049 -11.2192 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 3 1 0 0 0 0 + 6 4 1 0 0 0 0 + 7 16 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 15 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 14 11 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 6 1 0 0 0 0 + 17 2 1 0 0 0 0 + 18 17 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 18 20 0 0 0 0 0 0 0 0999 V2000 + 107.2602 23.5122 -11.1614 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.4036 24.2271 -11.9159 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1285 24.8585 -13.2781 S 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8515 26.0438 -13.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9935 27.0445 -14.2136 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8627 25.7534 -12.5565 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6838 26.5526 -12.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5922 27.7729 -13.2092 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4436 28.5772 -13.3283 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3425 28.1711 -12.6961 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3816 26.9902 -11.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1648 26.5742 -11.3795 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.1788 25.5067 -10.4553 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2824 24.8130 -10.2151 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4468 25.0928 -11.0125 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5666 26.2425 -11.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3000 24.9155 -11.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9893 24.9842 -10.3224 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 17 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 17 1 0 0 0 0 + 7 16 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 16 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 19 21 0 0 0 0 0 0 0 0999 V2000 + 100.2180 27.1318 -12.0682 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3404 26.9268 -12.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2826 28.1578 -12.8422 S 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7919 27.2768 -12.5920 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9086 27.9144 -13.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1393 27.2627 -13.1375 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.2279 27.9825 -13.6256 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.1457 29.2982 -14.0470 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9219 29.8417 -14.1769 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.8008 29.2074 -13.7478 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5352 26.0892 -11.9006 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8279 25.1707 -11.3992 S 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2143 25.9211 -11.5768 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7180 24.8742 -10.7904 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3937 23.7879 -10.3631 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7996 22.7383 -9.6378 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4691 22.8505 -9.2518 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.7305 23.9304 -9.7388 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3081 24.8847 -10.5163 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 13 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 11 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 5 2 0 0 0 0 + 11 13 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 19 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 20 20 0 0 1 0 0 0 0 0999 V2000 + 100.5293 29.0335 -11.9504 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5173 27.8844 -12.3327 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8458 27.5304 -12.5811 N 0 0 0 0 0 1 0 0 0 0 0 0 + 102.5068 26.7662 -12.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0348 26.2370 -12.1298 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7529 26.3594 -12.2647 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7563 26.8641 -12.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9444 28.5602 -13.1101 S 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3641 28.4128 -13.5705 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0852 29.4373 -14.2353 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.9800 29.7505 -14.4409 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9674 27.2847 -13.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.1762 26.9871 -13.6000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9832 26.3776 -12.7575 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2285 25.0201 -12.3753 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.5418 24.3024 -11.8566 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3173 23.3961 -10.9583 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6135 22.8498 -11.6214 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.0222 23.2311 -12.4172 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5138 24.4121 -12.8300 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 3 0 0 0 0 + 3 4 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 5 2 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 12 1 0 0 0 0 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0 0 + 105.1883 27.3631 -13.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8449 27.0442 -13.3395 S 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1644 28.5598 -13.9889 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.0023 29.2620 -14.1411 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.8830 28.5490 -13.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6206 29.0438 -13.9411 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 13 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 10 2 0 0 0 0 + 13 7 1 0 0 0 0 + 13 12 1 6 0 0 0 + 14 5 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 14 2 0 0 0 0 + 19 18 1 0 0 0 0 + 19 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 19 21 0 0 0 0 0 0 0 0999 V2000 + 106.0998 25.1727 -13.8622 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.6262 25.6692 -12.3484 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.6140 26.3686 -11.6488 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.3021 26.3016 -12.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1323 25.9021 -11.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8456 24.7487 -11.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5106 24.5669 -10.4817 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2165 23.4444 -9.7236 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1558 22.4901 -9.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9425 20.9225 -8.8331 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4546 22.6692 -9.9818 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7563 23.7963 -10.7262 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1420 26.7916 -12.2348 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6372 27.7819 -12.9308 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9765 28.8553 -13.4249 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7956 29.5736 -14.2351 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.2488 29.4537 -14.1649 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.8465 28.3513 -13.7047 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0133 27.5447 -13.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 2 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 12 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 9 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 5 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 14 1 0 0 0 0 + 19 4 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 14 15 0 0 0 0 0 0 0 0999 V2000 + 106.3756 23.3233 -11.3142 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.9973 23.7576 -11.0253 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9005 22.7953 -10.3760 S 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6066 24.0370 -10.6455 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5287 23.8492 -10.2750 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1578 25.0870 -11.3032 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4174 26.2037 -11.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0692 26.2844 -11.6089 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2939 27.3169 -11.9797 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8709 28.3576 -12.5309 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2484 28.3191 -12.8976 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9705 27.2240 -12.5099 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.4820 24.9351 -11.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2508 25.7866 -11.9601 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 7 2 0 0 0 0 + 13 6 1 0 0 0 0 + 13 2 1 0 0 0 0 + 14 13 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 15 16 0 0 0 0 0 0 0 0999 V2000 + 105.7058 22.3088 -10.7426 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.4300 23.0020 -10.6145 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1617 22.2607 -9.9110 S 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1475 23.6923 -10.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0473 23.8137 -9.6972 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7934 24.5833 -11.0061 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2702 25.7945 -11.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9478 26.1160 -11.2592 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3809 27.2818 -11.7516 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1301 28.1488 -12.4809 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4288 27.8285 -12.7546 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6372 29.0375 -13.6237 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9952 26.6618 -12.2767 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0849 24.1864 -11.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9520 24.7966 -11.8844 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 7 2 0 0 0 0 + 14 6 1 0 0 0 0 + 14 2 1 0 0 0 0 + 15 14 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 102.0246 27.7109 -14.4786 O 0 0 0 0 0 1 0 0 0 0 0 0 + 102.8395 26.9026 -13.8575 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7942 25.7988 -14.0477 S 0 0 0 0 0 1 0 0 0 0 0 0 + 105.1440 26.6866 -13.1920 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3031 27.0560 -13.2361 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8603 28.4492 -13.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2503 29.6985 -13.3123 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9005 30.7355 -13.5962 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.9700 30.8340 -13.8156 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.5848 29.5929 -13.7737 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.9607 28.3333 -13.7162 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1689 26.8077 -12.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6949 26.7618 -11.3796 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9018 26.7923 -12.6949 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8223 26.9298 -12.1102 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3590 25.8731 -11.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3252 25.5485 -11.5398 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.7716 24.4926 -10.9352 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3000 23.7132 -10.0160 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4171 23.8823 -9.7919 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0512 24.9036 -10.3486 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 12 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 6 2 0 0 0 0 + 12 13 2 0 0 0 0 + 14 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 21 1 0 0 0 0 + 17 16 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 21 20 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 11 10 0 0 0 0 0 0 0 0999 V2000 + 106.8408 26.6984 -12.9005 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.8856 26.8715 -12.7481 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5702 26.8874 -12.4316 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9248 27.6591 -12.2129 S 0 0 0 0 0 1 0 0 0 0 0 0 + 102.4159 26.2390 -11.3502 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7360 26.1222 -10.8739 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3551 26.6595 -12.1453 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1467 27.0262 -12.3658 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6370 27.9576 -12.4106 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4446 26.3496 -12.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4712 25.8375 -13.0261 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 3 1 0 0 0 0 + 10 7 1 0 0 0 0 + 11 10 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 20 23 0 0 1 0 0 0 0 0999 V2000 + 99.9723 27.4056 -12.3016 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0985 27.3632 -12.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5256 26.2681 -12.1315 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8272 25.7949 -11.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9755 26.4506 -12.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9174 25.6538 -11.5574 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4382 24.6806 -10.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0456 23.8701 -9.8056 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3056 22.6918 -9.5164 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9100 22.6397 -9.7240 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.4862 20.8546 -9.4263 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3347 23.5972 -10.5149 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0856 24.6644 -11.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1849 27.6789 -12.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4420 28.0732 -13.1172 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.7419 29.1324 -13.9271 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.6755 29.8217 -14.3821 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4025 29.6708 -13.9594 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1755 28.5407 -13.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7959 28.3297 -13.0316 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 13 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 6 0 0 0 + 12 10 1 0 0 0 0 + 13 7 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 5 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 19 14 1 0 0 0 0 + 20 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 16 17 0 0 0 0 0 0 0 0999 V2000 + 100.4384 29.1424 -12.8373 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.1685 28.7339 -12.5100 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6309 27.4908 -12.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7727 26.7908 -11.6278 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2116 25.7417 -10.9730 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4346 25.1760 -11.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7960 23.9649 -10.5077 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0669 23.2665 -9.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9344 23.4678 -9.2785 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1056 21.8811 -9.2106 S 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3516 22.3495 -10.0753 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6657 21.5788 -10.2349 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.9496 23.3223 -10.7789 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5982 23.4544 -11.6334 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2485 25.8344 -11.9813 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0791 27.0677 -12.4410 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 10 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 7 1 0 0 0 0 + 13 11 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 6 2 0 0 0 0 + 16 3 2 0 0 0 0 + 16 15 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 41 44 0 0 1 0 0 0 0 0999 V2000 + 104.5607 19.8430 -8.0721 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.0403 20.7391 -8.7835 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5246 20.2976 -8.3370 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7641 21.1814 -8.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.2137 22.1605 -8.4365 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.6343 21.4498 -9.9534 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.2142 22.2516 -10.8730 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.4723 23.1472 -10.8370 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.2271 24.5726 -11.0537 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.5260 25.4484 -11.8196 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.6880 26.1077 -12.8191 N 0 0 0 0 0 0 0 0 0 0 0 0 + 110.1506 26.1538 -12.6817 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.4975 26.1571 -14.1989 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1453 25.7830 -14.6365 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1393 26.5544 -14.1255 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0410 26.2354 -13.5066 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0768 27.1620 -13.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5976 28.1282 -14.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2268 29.4690 -14.4735 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.1430 30.2730 -15.0091 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2332 29.9271 -15.5366 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.6975 28.5680 -15.2074 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.8852 27.7399 -14.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7489 26.9502 -12.7172 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.3981 26.1280 -11.7980 C 0 0 2 0 0 3 0 0 0 0 0 0 + 101.0078 26.3545 -11.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3667 25.8772 -10.7363 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5710 27.3847 -12.2401 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6270 27.9905 -12.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5023 28.8724 -13.5894 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2527 25.4011 -11.0336 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.7690 24.4107 -11.2318 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5576 23.9006 -9.9563 N 0 0 2 0 0 0 0 0 0 0 0 0 + 104.7350 24.7222 -9.2329 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3624 25.4084 -8.2488 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3683 26.1701 -8.2924 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.2964 27.5668 -8.0153 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.2671 26.4458 -8.6241 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.4005 25.4280 -9.6571 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.4299 22.8415 -10.0769 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.8704 21.8752 -8.9290 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 3 1 0 0 0 0 + 6 4 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 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0 0 0 0 0 0 0 0 0 + 109.9521 24.5004 -10.1519 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.7062 25.8455 -10.7030 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.4464 25.6810 -12.0946 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0672 25.7040 -12.2948 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5162 25.6072 -13.8405 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3743 26.5500 -13.9131 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0906 26.3538 -13.5111 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.4186 27.4711 -13.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3663 28.5156 -13.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3507 29.8763 -13.0441 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5334 30.6190 -13.2817 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.6442 30.0468 -13.6995 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.6715 28.6227 -14.0870 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5109 27.9106 -13.8801 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0479 27.5141 -12.6982 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.3843 26.6790 -11.9558 C 0 0 2 0 0 3 0 0 0 0 0 0 + 100.9455 27.1202 -11.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0587 26.6978 -11.3368 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8947 28.2655 -12.6087 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0734 28.5210 -13.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3161 29.4257 -13.9775 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9195 25.6553 -11.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0938 25.4769 -10.5244 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.3259 24.2869 -9.8870 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1812 23.6652 -10.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9112 22.2469 -10.0979 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6003 21.8883 -9.9175 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.9513 22.7490 -9.8581 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.1317 24.1565 -10.3700 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2819 24.5824 -10.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6048 23.5048 -10.0200 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1914 22.4020 -10.1019 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 20 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 21 1 0 0 0 0 + 15 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105.4767 26.9253 -10.8060 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.8298 27.7643 -11.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7176 28.8051 -11.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6873 29.7964 -12.5712 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9509 30.4536 -12.8045 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.2696 29.9575 -12.0949 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.2015 28.6393 -11.1440 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9727 28.0773 -11.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5356 27.6813 -12.1725 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.0595 26.6936 -12.7474 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.7967 26.9167 -12.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5524 26.4780 -13.0954 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3184 28.1481 -12.5703 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7602 28.6935 -12.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0819 29.6001 -12.5563 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0909 25.8976 -13.5094 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3609 25.7981 -13.5106 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.1541 24.7196 -13.4413 N 0 0 1 0 0 0 0 0 0 0 0 0 + 105.3141 24.4610 -14.1685 C 0 0 2 0 0 0 0 0 0 0 0 0 + 105.3090 23.1446 -14.3507 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3149 22.6338 -14.7973 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8737 23.0213 -14.3982 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0459 24.4866 -14.1873 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9716 24.9700 -14.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5515 24.4784 -13.0200 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.8756 23.7344 -11.9993 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7378 22.1960 -11.9160 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.5312 20.4907 -11.7720 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.9023 22.2195 -11.0440 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9946 22.9806 -10.6520 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 16 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 8 1 0 0 0 0 + 17 22 1 6 0 0 0 + 17 10 1 0 0 0 0 + 18 24 1 6 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 19 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105.5359 19.9290 -10.6364 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.4673 22.6722 -9.9265 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.1279 22.7813 -9.8619 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4711 23.9681 -10.4944 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6176 25.0568 -11.1039 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6207 25.7652 -11.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6763 25.0733 -10.8625 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4358 25.2669 -10.4203 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.8673 24.1836 -9.7178 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2382 22.9980 -9.5309 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4478 22.6144 -10.0513 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1667 23.9232 -10.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5623 26.9870 -12.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5091 27.6067 -12.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9890 28.8231 -13.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6147 29.6976 -14.1498 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7131 28.9328 -13.1862 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3715 27.8363 -12.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3162 27.6930 -12.0456 O 0 0 0 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0 0 0 0 0 0 0 + 105.5417 26.6132 -12.4343 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.6902 27.5251 -12.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5508 28.3318 -13.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3193 29.4906 -13.6641 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5446 30.2475 -14.1681 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.7453 29.7291 -13.9644 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.0731 28.4749 -13.0507 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9115 27.8777 -12.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4061 27.5744 -12.6119 C 0 0 1 0 0 0 0 0 0 0 0 0 + 102.3615 26.5754 -12.1914 C 0 0 2 0 0 0 0 0 0 0 0 0 + 100.9049 26.7543 -12.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9727 26.0191 -12.1446 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1394 28.1250 -12.5476 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.4436 28.3639 -13.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4758 29.2666 -13.5274 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5970 25.5940 -11.4225 C 0 0 2 0 0 0 0 0 0 0 0 0 + 103.5025 25.1032 -10.5240 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.3939 24.1848 -10.1086 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8356 24.2815 -11.6959 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.8836 23.5391 -13.1356 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.6953 25.6524 -13.6135 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7985 26.3199 -13.8359 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.6551 25.5201 -13.2690 C 0 0 1 0 0 0 0 0 0 0 0 0 + 101.9466 24.7325 -12.1551 C 0 0 1 0 0 0 0 0 0 0 0 0 + 103.1287 23.1208 -9.5072 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.1789 22.4013 -9.5970 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9229 21.2175 -9.1905 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9167 20.7098 -9.3421 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9722 20.4831 -8.4487 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8418 21.2871 -8.8342 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.8797 21.8068 -8.9860 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.7993 22.5479 -9.5946 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 38 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 15 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 14 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 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104.3446 27.6147 -13.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2144 28.6167 -13.0157 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4302 28.3751 -13.2205 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3948 26.8954 -13.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3937 26.2706 -14.2388 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.0104 24.8107 -14.3616 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9054 24.2752 -13.8657 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.7452 25.0287 -13.5427 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.1581 26.4306 -13.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6586 28.6411 -12.4602 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.5031 29.3465 -13.5890 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.8077 29.0354 -12.8982 O 0 0 0 0 0 0 0 0 0 0 0 0 + 110.0162 28.0811 -13.0362 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.5268 27.0553 -12.3632 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.8184 26.4887 -11.3896 N 0 0 0 0 0 2 0 0 0 0 0 0 + 110.3097 26.6622 -11.2021 C 0 0 1 0 0 3 0 0 0 0 0 0 + 111.9161 26.3284 -11.3091 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.0788 25.6559 -9.9045 O 0 0 0 0 0 1 0 0 0 0 0 0 + 109.8123 25.3369 -10.6371 C 0 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25.5602 -10.4317 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0976 25.6199 -11.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3664 24.5900 -10.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1379 24.1020 -10.8497 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7075 22.9718 -10.1758 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4973 22.1013 -9.7941 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7572 22.3785 -9.6069 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1627 23.7185 -9.8946 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6237 26.6822 -12.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3011 27.4217 -12.8555 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3390 28.4195 -13.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5042 29.1577 -14.3050 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1290 28.2440 -12.7226 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.2482 27.2796 -12.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3316 27.0673 -11.2922 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6448 27.2612 -13.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4141 26.3353 -13.3052 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5794 26.3738 -13.9415 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7296 27.5849 -14.2075 C 0 0 0 0 0 0 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0 1 0 0 0 0 0999 V2000 + 110.5039 26.0888 -10.1037 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.5922 25.6606 -10.6918 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0976 25.3247 -10.2145 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.9699 24.4031 -8.9334 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1925 23.2155 -9.3490 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6718 22.1782 -8.4025 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.8112 23.1102 -9.4764 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.9123 23.2210 -10.0931 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8833 23.7991 -10.8350 N 0 0 2 0 0 0 0 0 0 0 0 0 + 103.8978 24.8978 -11.7744 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7728 25.8052 -11.5302 C 0 0 2 0 0 3 0 0 0 0 0 0 + 101.9290 24.8936 -10.9329 C 0 0 1 0 0 3 0 0 0 0 0 0 + 100.7054 24.5697 -11.1132 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.2595 23.5944 -10.1305 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8366 22.6227 -9.8176 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0318 22.4302 -10.2666 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5985 23.7259 -10.5622 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.5736 27.0516 -12.2142 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.4516 27.8352 -12.7044 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.7134 28.8942 -13.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2096 29.8475 -13.9486 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4306 28.7206 -13.2674 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.2336 27.6951 -12.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2424 27.5043 -11.7476 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8414 27.8809 -12.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4706 27.7628 -11.2720 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8721 27.7621 -11.3697 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1326 27.9746 -12.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.3230 28.0999 -13.1529 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.4043 27.9110 -14.5256 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2006 28.2822 -15.3404 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9020 27.9286 -14.8753 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9575 27.9513 -13.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.8027 27.0369 -10.7109 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9273 25.5581 -11.2838 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.6649 24.2984 -11.9434 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.5378 22.6355 -12.1289 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.7267 24.4602 -12.1609 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.8841 24.4458 -10.5629 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 39 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 6 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 1 0 0 0 + 9 17 1 0 0 0 0 + 9 8 1 0 0 0 0 + 11 10 1 6 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 6 0 0 0 + 12 17 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 6 0 0 0 + 18 23 1 1 0 0 0 + 18 11 1 0 0 0 0 + 19 20 1 1 0 0 0 + 19 25 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 22 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 25 26 2 0 0 0 0 + 27 26 1 0 0 0 0 + 27 34 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 28 1 0 0 0 0 + 30 29 1 0 0 0 0 + 31 32 1 0 0 0 0 + 31 30 1 0 0 0 0 + 32 33 1 0 0 0 0 + 33 28 2 0 0 0 0 + 33 25 1 0 0 0 0 + 35 34 1 6 0 0 0 + 35 3 1 0 0 0 0 + 36 35 1 0 0 0 0 + 37 36 1 0 0 0 0 + 38 36 1 0 0 0 0 + 38 39 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 26 31 0 0 0 0 0 0 0 0999 V2000 + 99.9545 26.7335 -11.6047 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9164 27.2313 -12.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9111 28.3910 -12.7995 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1550 28.7217 -13.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4818 29.6706 -13.8862 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0554 27.7147 -12.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3052 26.7673 -11.9624 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9132 25.5936 -11.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2955 24.5312 -10.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9208 24.5302 -10.3055 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3715 23.5382 -9.5381 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1089 22.4248 -9.2184 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4920 22.4435 -9.4389 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0489 23.4705 -10.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3930 23.3589 -10.4394 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.9949 24.3321 -11.1752 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2650 25.4665 -11.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9947 26.4391 -12.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3134 26.4609 -12.7556 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6324 27.6788 -13.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.8488 28.2104 -13.7521 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.8389 29.5100 -14.2851 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.7119 30.1801 -14.4424 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.5080 29.6002 -14.1123 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.4704 28.3630 -13.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4278 27.5757 -12.8083 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 7 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 14 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 8 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 2 0 0 0 0 + 25 20 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 6 2 0 0 0 0 + 26 18 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 14 14 0 0 0 0 0 0 0 0999 V2000 + 104.3083 25.9513 -12.8063 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.1489 26.2530 -12.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7219 27.3975 -13.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1841 28.4640 -13.7063 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1536 28.0973 -14.3941 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9728 29.5802 -13.9996 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5273 30.2815 -14.2807 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5598 27.7713 -12.6324 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9006 26.4661 -11.6178 S 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2148 25.5914 -11.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8090 24.3716 -11.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8099 23.6889 -11.0699 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8419 23.9070 -10.5689 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.6097 23.7674 -10.3614 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 10 2 0 0 0 0 + 3 8 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 13 1 0 0 0 0 + 13 14 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 33 33 0 0 1 0 0 0 0 0999 V2000 + 104.4327 28.8923 -13.3847 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0827 28.4028 -13.1996 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1949 28.4821 -13.2298 N 0 0 0 0 0 1 0 0 0 0 0 0 + 102.2478 27.4112 -12.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3670 26.9499 -13.0693 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5377 27.1619 -13.0051 C 0 0 2 0 0 0 0 0 0 0 0 0 + 104.2298 27.5693 -12.6925 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.7073 27.1684 -12.2855 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.6595 27.2307 -12.2653 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.5798 26.5307 -11.2335 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5556 26.3482 -11.9493 C 0 0 2 0 0 0 0 0 0 0 0 0 + 108.3339 25.4473 -11.8317 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7724 22.7871 -11.9036 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.7737 23.6236 -11.7058 C 0 0 0 0 0 15 0 0 0 0 0 0 + 105.9047 25.7095 -13.6686 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1812 26.2470 -11.6384 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.1363 25.5806 -10.4557 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.5236 24.2649 -10.4129 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.8317 23.7860 -11.7999 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.8594 23.8077 -12.8402 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.5967 24.2251 -13.6757 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.1624 25.3959 -13.9454 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.4089 26.4386 -13.8057 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.7166 27.0024 -14.0920 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9901 26.5043 -14.0901 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6733 26.6710 -13.9936 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.1792 26.6609 -13.4979 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.9547 25.6739 -13.0807 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9101 25.5671 -12.7564 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8530 25.1676 -12.2738 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2780 26.0704 -13.0015 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.6088 26.8474 -14.2674 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1622 26.5335 -13.9918 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 31 1 0 0 0 0 + 6 4 1 6 0 0 0 + 6 7 1 0 0 0 0 + 7 2 1 6 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 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25.0780 -10.6698 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3691 25.8133 -10.5333 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8025 26.2269 -10.4250 N 0 0 0 0 0 1 0 0 0 0 0 0 + 102.0550 27.0492 -11.5038 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.3167 29.3800 -12.1935 C 0 0 0 0 0 15 0 0 0 0 0 0 + 104.0381 27.7096 -11.4366 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.3794 26.0077 -10.6545 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.6467 24.3524 -9.7759 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.6326 23.7343 -8.6892 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3926 23.1481 -8.1566 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4256 22.1951 -8.1798 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2752 21.4930 -8.4309 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.1387 21.9092 -9.7722 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.4641 22.5094 -10.5089 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.8723 22.9600 -11.5283 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.9573 23.8920 -12.3202 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.9959 24.6631 -13.2098 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.5964 25.4402 -13.9717 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2981 26.3597 -13.8853 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0470 26.5408 -13.5680 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.2627 27.2873 -14.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9605 27.6848 -14.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9655 28.5914 -15.7277 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.0902 28.9843 -16.4008 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.5086 28.3463 -16.2117 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.0282 27.2851 -15.3607 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2169 27.0712 -14.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 2 1 1 0 0 0 0 + 2 13 1 1 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 4 1 1 0 0 0 + 6 7 1 0 0 0 0 + 7 2 1 0 0 0 0 + 7 8 1 1 0 0 0 + 8 9 1 0 0 0 0 + 8 15 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 17 1 0 0 0 0 + 11 12 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 29 1 0 0 0 0 + 30 6 1 0 0 0 0 + 30 29 2 0 0 0 0 + 31 36 1 0 0 0 0 + 31 30 1 0 0 0 0 + 32 31 2 0 0 0 0 + 33 34 2 0 0 0 0 + 33 32 1 0 0 0 0 + 34 35 1 0 0 0 0 + 35 36 2 0 0 0 0 + 36 28 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 36 39 0 0 1 0 0 0 0 0999 V2000 + 100.0724 26.6136 -11.6231 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0039 27.1529 -12.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9527 28.3001 -12.6048 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1243 28.5679 -13.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3454 29.4715 -13.9801 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1203 27.5661 -12.7693 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4561 26.7138 -12.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9407 25.5944 -11.2940 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.9652 25.3233 -10.7292 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.2689 24.0476 -10.1970 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0659 23.6015 -10.1526 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.6129 22.1802 -10.1075 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3005 21.9214 -10.1277 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.7885 22.8562 -10.0328 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0977 23.9427 -10.9960 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2709 24.5393 -10.6947 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.8366 23.4934 -8.8807 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6886 22.1990 -9.1631 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8065 22.5466 -9.7802 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1114 22.4695 -10.6731 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.2296 24.1413 -9.4785 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.3655 24.5415 -10.8259 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.7842 24.9068 -10.5159 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.8593 25.2481 -11.8877 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.0597 24.3251 -13.2956 O 0 0 0 0 0 1 0 0 0 0 0 0 + 108.0105 24.8081 -14.1919 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5744 25.8609 -13.7256 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3952 26.6638 -14.0686 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1602 26.4604 -13.5889 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.4850 27.5220 -13.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3771 28.5633 -13.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3884 29.9358 -13.1904 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.6236 30.7435 -13.3177 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.6338 30.2630 -13.6292 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.7453 28.7727 -13.9081 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5916 28.0099 -13.9026 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 2 0 0 0 0 + 7 2 1 0 0 0 0 + 8 7 1 1 0 0 0 + 8 9 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 17 1 0 0 0 0 + 11 12 1 6 0 0 0 + 13 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 6 0 0 0 + 16 11 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 21 1 0 0 0 0 + 24 22 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 25 1 0 0 0 0 + 28 36 1 0 0 0 0 + 28 27 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 30 2 0 0 0 0 + 30 6 1 0 0 0 0 + 31 30 1 0 0 0 0 + 31 32 1 0 0 0 0 + 33 32 2 0 0 0 0 + 34 33 1 0 0 0 0 + 35 36 1 0 0 0 0 + 35 34 2 0 0 0 0 + 36 31 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 42 42 0 0 1 0 0 0 0 0999 V2000 + 102.3048 27.1577 -12.9511 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8494 26.9967 -12.5020 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.7576 27.9814 -12.8252 N 0 0 0 0 0 1 0 0 0 0 0 0 + 101.8857 28.2529 -13.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0694 29.0094 -13.6121 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9449 27.2566 -13.0088 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.8548 26.6293 -12.5225 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.9925 26.0127 -12.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5204 25.4732 -11.2959 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2177 25.1817 -11.4522 N 0 0 0 0 0 15 0 0 0 0 0 0 + 106.7598 26.1185 -12.3150 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4909 25.5346 -12.1509 N 0 0 0 0 0 0 0 0 0 0 0 0 + 109.2557 27.0517 -12.8802 C 0 0 0 0 0 15 0 0 0 0 0 0 + 107.1929 27.8742 -13.1999 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.3360 27.6291 -13.2355 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.4412 26.9415 -12.8575 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.0544 24.0143 -10.8638 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.4217 23.2172 -10.9954 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.0917 21.7664 -11.0370 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.6772 20.8151 -11.5514 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.2099 19.5177 -11.3969 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3033 19.1566 -11.6110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4447 18.8406 -10.6430 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6158 19.9157 -10.6610 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5695 20.0110 -10.2099 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5035 21.2622 -9.8169 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3448 21.9693 -8.8855 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8017 22.8517 -8.6746 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1995 22.1181 -8.7517 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.5474 22.4971 -10.3816 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.0813 23.9709 -11.3771 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5852 24.6874 -11.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2852 25.3869 -12.6233 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.6669 26.7299 -12.9012 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9660 26.6262 -12.6556 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.3883 27.3355 -13.2353 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3280 27.9763 -13.6825 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.8888 28.8822 -14.3366 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2305 29.6208 -14.6785 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9433 28.7922 -14.2420 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.8288 27.6808 -13.5128 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5584 27.5089 -13.3207 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 4 1 1 0 0 0 + 6 1 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 2 1 0 0 0 0 + 7 8 1 1 0 0 0 + 8 9 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 32 1 0 0 0 0 + 15 36 1 6 0 0 0 + 15 16 1 0 0 0 0 + 16 34 1 6 0 0 0 + 16 35 1 0 0 0 0 + 18 30 1 0 0 0 0 + 19 30 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 1 0 0 0 0 + 22 21 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 23 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 1 0 0 0 0 + 29 28 1 0 0 0 0 + 31 18 1 0 0 0 0 + 32 31 1 0 0 0 0 + 32 17 2 0 0 0 0 + 33 12 1 0 0 0 0 + 34 11 1 0 0 0 0 + 35 8 1 6 0 0 0 + 36 35 1 0 0 0 0 + 37 38 1 1 0 0 0 + 37 42 1 0 0 0 0 + 37 15 1 0 0 0 0 + 39 38 1 0 0 0 0 + 39 40 1 0 0 0 0 + 41 14 2 0 0 0 0 + 42 14 1 1 0 0 0 + 42 34 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 42 42 0 0 1 0 0 0 0 0999 V2000 + 102.5791 27.0830 -14.9592 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3290 26.8362 -13.8778 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0650 27.1968 -12.8029 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.8911 27.7855 -12.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9207 28.6683 -11.7847 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1356 27.1482 -12.2515 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.3350 26.2128 -13.0783 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.6240 25.7172 -13.5704 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.2978 25.0108 -12.9512 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4825 24.6163 -13.4110 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0805 25.5286 -13.7164 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.0764 25.2150 -13.4934 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.5438 27.3978 -14.7353 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.8384 28.1943 -14.9268 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6574 27.9340 -14.5102 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8381 26.4860 -14.3772 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3897 24.1462 -13.1967 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.7271 23.0799 -12.3363 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.1500 22.6644 -12.3711 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.8068 21.6175 -12.1360 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.9204 21.1746 -12.3350 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7270 19.2830 -11.8700 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1173 18.9849 -11.6740 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9726 19.4422 -11.8182 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7203 20.0762 -11.2649 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4160 21.1392 -11.0003 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3147 21.4824 -9.2853 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9845 22.4849 -8.9052 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7735 23.1143 -8.6942 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.7870 24.0600 -8.8694 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.0029 24.9796 -9.4797 O 0 0 0 0 0 1 0 0 0 0 0 0 + 108.3927 26.4546 -10.3050 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.9731 27.6265 -11.2575 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5156 28.2200 -11.6727 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2971 27.5189 -11.1459 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4307 27.9234 -11.9551 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.0155 29.0173 -12.5587 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.3913 29.6503 -13.2382 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.7919 30.6070 -13.9941 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8490 30.5421 -14.2576 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1909 29.6442 -13.6024 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2556 28.9480 -12.6772 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 7 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 6 0 0 0 + 6 36 1 0 0 0 0 + 7 8 1 6 0 0 0 + 7 6 1 0 0 0 0 + 8 16 1 1 0 0 0 + 8 9 1 0 0 0 0 + 10 17 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 17 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 17 18 1 1 0 0 0 + 19 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 23 2 0 0 0 0 + 24 23 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 1 0 0 0 0 + 31 30 1 0 0 0 0 + 33 32 1 0 0 0 0 + 34 33 1 0 0 0 0 + 34 35 1 0 0 0 0 + 36 35 1 6 0 0 0 + 37 38 1 6 0 0 0 + 37 36 1 0 0 0 0 + 39 38 2 0 0 0 0 + 40 41 2 0 0 0 0 + 42 41 1 1 0 0 0 + 42 37 1 0 0 0 0 + 42 34 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 39 43 0 0 1 0 0 0 0 0999 V2000 + 101.5137 26.0302 -13.7701 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7261 26.5639 -13.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0385 27.7675 -12.6284 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.4961 28.2953 -12.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7431 29.2541 -12.4523 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6099 27.2314 -12.3197 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.0847 26.4053 -13.0166 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.0643 25.5080 -13.6538 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.6029 24.7155 -13.0253 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7932 24.8810 -13.6551 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9534 25.8242 -14.1463 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.0008 26.4344 -14.6400 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8803 27.3921 -15.9017 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.0835 28.4040 -15.7896 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5944 27.4689 -15.0352 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.9289 26.1607 -14.8911 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.1443 24.1228 -13.1235 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5887 22.7112 -12.4143 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8406 21.4542 -12.0652 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3591 20.1940 -12.1225 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3656 19.3432 -11.6560 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9357 19.0341 -10.6208 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1955 19.6360 -9.7273 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1193 20.3482 -8.7205 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.4520 21.2320 -8.1589 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.9054 22.6810 -8.9911 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.4968 23.2640 -8.8635 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.4349 24.2656 -9.0178 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0103 24.7245 -9.4797 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.9983 26.0389 -10.0209 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.7636 26.7216 -10.7871 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3652 26.7340 -11.0129 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.8317 27.4573 -11.9908 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.7746 28.3377 -12.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6203 29.3166 -12.9466 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9350 30.0639 -13.1143 C 0 0 0 0 0 3 0 0 0 0 0 0 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29.2712 -14.6739 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5078 28.5797 -13.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2700 28.7142 -13.1915 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.1096 27.6127 -12.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0897 27.4253 -11.8754 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4149 26.8702 -12.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2696 27.4589 -13.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6313 27.1280 -13.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1765 25.9392 -13.6275 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5191 25.9042 -13.6874 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8881 27.2680 -13.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.1176 27.8286 -13.5558 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.1199 29.2420 -13.3941 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.0787 30.0148 -13.0883 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.8685 29.3853 -12.9822 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.7621 28.0379 -13.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.4548 24.8485 -13.4269 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5250 24.5747 -11.9620 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.1845 25.2748 -10.8138 O 0 0 0 0 0 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1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 16 8 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 24 1 0 0 0 0 + 25 33 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 2 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 2 0 0 0 0 + 28 33 1 0 0 0 0 + 29 30 1 0 0 0 0 + 30 31 2 0 0 0 0 + 32 31 1 0 0 0 0 + 33 32 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 33 38 0 0 0 0 0 0 0 0999 V2000 + 102.3148 29.2157 -14.2170 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0801 28.4298 -13.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9152 28.2824 -12.6677 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.9640 27.1338 -12.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0158 26.6540 -11.5528 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3999 26.6605 -12.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0777 27.3912 -12.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4249 27.2858 -13.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1406 26.1991 -13.6454 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3817 26.4009 -14.0202 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4988 27.7610 -14.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6573 28.4258 -14.1872 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5597 29.8469 -13.9241 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5267 30.4379 -13.3183 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.3679 29.6714 -13.0690 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.3876 28.3623 -13.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.4718 25.4286 -13.8886 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.1638 25.4493 -12.6005 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7016 24.7494 -11.5521 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.9859 25.2804 -10.1306 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9068 24.7151 -9.0963 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1258 23.2277 -9.0850 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3824 22.6835 -10.2131 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1919 22.9971 -9.4043 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3065 23.9559 -10.2578 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9489 25.1459 -10.9180 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9031 25.5956 -11.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3275 24.5845 -10.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1713 24.1965 -10.5816 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.7957 23.0952 -9.7365 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3666 22.1512 -9.7104 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8788 22.3881 -9.6628 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2401 23.6957 -9.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 7 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 0 0 0 0 + 6 27 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 17 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 16 1 0 0 0 0 + 12 11 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 16 8 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 22 1 0 0 0 0 + 25 33 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 2 0 0 0 0 + 27 28 1 0 0 0 0 + 28 33 2 0 0 0 0 + 29 28 1 0 0 0 0 + 29 30 1 0 0 0 0 + 30 31 1 0 0 0 0 + 31 32 1 0 0 0 0 + 33 32 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 18 20 0 0 1 0 0 0 0 0999 V2000 + 102.2828 29.5892 -14.9106 N 0 0 0 0 0 1 0 0 0 0 0 0 + 103.3024 29.1698 -14.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5294 29.4357 -14.4628 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5064 28.5742 -14.1436 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.2887 27.4268 -13.4923 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0036 27.2473 -13.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6563 26.0666 -12.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6198 25.0943 -12.0262 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0732 24.1654 -11.2088 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7856 24.4906 -10.9279 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8732 23.8028 -10.1604 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5626 24.3266 -10.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.3863 23.3900 -8.9367 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1887 25.5102 -10.7047 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1525 26.1720 -11.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6834 27.2429 -12.1932 O 0 0 0 0 0 1 0 0 0 0 0 0 + 102.4683 25.6699 -11.5977 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.0040 28.0951 -13.2944 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 18 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 14 12 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 7 1 1 0 0 0 + 17 15 1 0 0 0 0 + 17 10 1 0 0 0 0 + 18 6 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 17 19 0 0 1 0 0 0 0 0999 V2000 + 104.8458 29.4437 -14.4997 N 0 0 0 0 0 1 0 0 0 0 0 0 + 103.7630 28.8421 -13.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5563 29.4419 -14.0067 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5248 28.9040 -13.3067 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6447 27.7866 -12.5397 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9325 27.1494 -12.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1269 25.9181 -11.9205 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3291 25.2668 -11.9714 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2188 24.1222 -11.2982 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9619 23.9918 -10.7245 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3376 22.9948 -9.9671 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1025 23.1492 -9.6157 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.7657 22.0077 -8.6625 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3400 24.3572 -9.8755 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9464 25.3722 -10.5160 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3291 25.1646 -11.0410 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.9436 27.6958 -13.2637 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 17 1 0 0 0 0 + 3 2 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 16 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 14 12 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 10 1 0 0 0 0 + 16 15 1 6 0 0 0 + 17 6 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 18 20 0 0 1 0 0 0 0 0999 V2000 + 105.3472 29.7427 -14.8569 N 0 0 0 0 0 1 0 0 0 0 0 0 + 104.2723 29.1370 -14.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0738 29.6610 -14.3165 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0467 29.0249 -13.7327 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1964 27.9483 -12.8795 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5123 27.3989 -12.9481 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7555 26.1998 -12.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0109 25.6036 -12.3116 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.9682 24.4641 -11.5479 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7655 24.3260 -10.9672 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3302 23.3919 -10.0725 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9883 23.3485 -9.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1234 21.8796 -8.8585 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0981 24.3358 -10.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.2249 24.1778 -10.3615 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6208 25.4118 -10.9931 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9962 25.3812 -11.4146 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.5146 27.9547 -13.6371 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 18 1 0 0 0 0 + 3 2 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 17 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 14 12 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 14 2 0 0 0 0 + 17 16 1 6 0 0 0 + 17 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0 0 0 0 0 0 0 + 102.9972 21.7511 -10.0619 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3261 21.1205 -11.1041 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9060 21.8151 -11.8877 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6935 23.1927 -11.9623 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4988 23.8270 -10.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8340 26.5108 -11.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9741 25.9536 -10.7093 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5954 27.5991 -12.2034 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.7448 28.0178 -12.6916 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8244 28.8432 -13.4969 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8348 28.2063 -13.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5665 29.5329 -13.4339 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.5176 30.4650 -13.8433 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.6466 30.2633 -13.8706 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.1517 28.9017 -13.6795 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1237 27.9261 -13.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 23 1 0 0 0 0 + 7 8 1 0 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0 0 0 0 0 2 0 0 0 0 0 0 + 102.6800 25.3897 -11.3322 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.2309 26.6015 -11.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9340 27.4534 -12.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3141 27.4978 -12.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1644 28.4161 -12.3464 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4501 28.1483 -12.6054 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6641 28.8245 -12.4116 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.5075 29.8541 -12.1877 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.3494 30.6183 -12.4907 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.4130 30.4391 -13.1694 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.9259 29.0272 -12.7741 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.9170 28.3573 -12.5641 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3740 26.9130 -13.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3386 26.3045 -14.1919 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4565 25.0118 -14.3045 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4142 24.7908 -14.3745 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.9061 25.3742 -14.0887 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0785 26.5588 -13.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 + 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N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2025 25.3817 -10.1920 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9650 25.2326 -10.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2402 26.2689 -11.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7222 27.1888 -12.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0151 27.3591 -12.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6650 28.5038 -12.7857 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.8808 28.4336 -13.3069 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7963 29.5579 -13.3331 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.5707 30.6269 -12.7259 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7687 31.6389 -13.1576 S 0 0 0 0 0 0 0 0 0 0 0 0 + 108.5649 30.8624 -14.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.6271 31.2155 -15.0407 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.4835 30.3645 -15.4158 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.2333 29.0277 -15.1601 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.0180 28.6670 -14.5072 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.0908 29.6351 -13.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9866 27.1240 -13.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0586 26.4499 -14.3679 C 0 0 0 0 0 3 0 0 0 0 0 0 + 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0 0999 V2000 + 101.8954 28.8395 -13.2717 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8560 27.7700 -12.7546 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9111 27.2553 -12.1261 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.2928 26.1635 -11.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7177 25.5177 -10.7999 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7256 26.0640 -11.6352 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5576 25.1276 -10.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1607 23.9347 -10.8290 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9970 23.4610 -9.9491 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6395 22.6778 -8.9441 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7559 21.3271 -9.4620 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7343 20.7417 -8.8510 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6000 19.9439 -8.2590 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8464 18.6852 -7.7697 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5022 17.8010 -7.3889 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8806 18.1223 -8.1235 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4625 19.3152 -8.9921 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1180 24.0197 -9.7244 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.3514 23.1796 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0 + 106.1699 26.8393 -14.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3591 26.2742 -14.5910 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5265 24.9388 -14.3837 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5886 24.1389 -14.1780 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.2009 24.7273 -13.6867 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.1078 26.1896 -13.7594 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 24 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 23 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 18 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 13 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 6 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 23 18 1 0 0 0 0 + 24 6 2 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 2 0 0 0 0 + 27 26 1 0 0 0 0 + 28 37 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 28 2 0 0 0 0 + 30 29 1 0 0 0 0 + 31 36 1 0 0 0 0 + 31 30 1 0 0 0 0 + 32 31 2 0 0 0 0 + 33 34 2 0 0 0 0 + 33 32 1 0 0 0 0 + 34 35 1 0 0 0 0 + 35 36 2 0 0 0 0 + 36 37 1 0 0 0 0 + 38 27 1 0 0 0 0 + 38 43 1 0 0 0 0 + 39 40 1 0 0 0 0 + 39 38 2 0 0 0 0 + 40 41 2 0 0 0 0 + 41 42 1 0 0 0 0 + 43 42 2 0 0 0 0 + 43 25 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 45 51 0 0 1 0 0 0 0 0999 V2000 + 107.4641 17.2163 -7.0492 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.1039 18.4870 -7.7037 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8471 18.8259 -7.5579 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5448 19.9389 -8.1628 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2943 20.5569 -8.8904 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.9331 21.6105 -8.6515 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1879 22.8447 -8.9107 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7067 23.7954 -9.3704 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5300 24.1766 -9.9811 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3228 25.4207 -10.4148 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0406 25.3906 -11.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3218 26.4041 -11.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7799 27.2990 -12.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0861 27.4664 -13.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7972 28.5586 -13.0876 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9812 28.5053 -13.5485 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8345 29.5081 -13.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3987 30.4505 -13.9436 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4427 30.8556 -15.3429 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.5965 31.1302 -14.9210 C 0 0 1 0 0 3 0 0 0 0 0 0 + 109.4445 32.0519 -15.4415 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.4797 32.6861 -14.5676 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.5113 32.4208 -13.2920 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.8427 31.2823 -13.1245 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.9463 30.6004 -13.9884 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0843 29.5833 -13.7263 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1362 27.1481 -14.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3847 26.6736 -14.3871 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3385 25.2731 -14.4794 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4319 24.3661 -14.6289 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6721 25.1213 -13.8824 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.9190 26.4896 -13.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 + 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0 0 0 0 0 0 0 0 0 0 0 0 + 106.1955 25.1497 -12.1711 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9988 24.1764 -11.1413 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.8136 22.9689 -11.8815 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7292 21.8662 -10.8504 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8585 22.1156 -9.2785 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.7481 22.7677 -8.5960 N 0 0 0 0 0 1 0 0 0 0 0 0 + 107.0773 22.8269 -9.2080 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1424 23.9353 -10.2114 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.1396 26.0119 -11.7468 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2270 26.9240 -12.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 4 2 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 33 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 22 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 16 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 17 14 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 17 1 0 0 0 0 + 20 13 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 10 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 32 2 0 0 0 0 + 25 24 1 6 0 0 0 + 25 31 1 0 0 0 0 + 26 25 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 30 1 0 0 0 0 + 28 29 1 6 0 0 0 + 31 30 1 0 0 0 0 + 33 4 2 0 0 0 0 + 33 32 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 32 0 0 1 0 0 0 0 0999 V2000 + 100.4394 23.2092 -9.7140 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.9792 23.9472 -10.0746 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.4872 22.6933 -9.1732 C 0 0 0 0 0 1 0 0 0 0 0 0 + 100.4802 25.1336 -10.6518 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.6469 26.3177 -11.3342 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7745 27.0465 -11.5667 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.1367 28.2886 -12.2615 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.3252 28.5630 -12.8765 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.9761 29.6807 -13.2171 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5149 29.6710 -13.2564 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.2981 30.5355 -13.1301 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.7257 30.5220 -13.4263 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.1515 29.4899 -14.0451 C 0 0 1 0 0 3 0 0 0 0 0 0 + 109.6667 29.8055 -14.7567 S 0 0 0 0 0 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0 + 102.1045 28.2377 -13.0334 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4449 28.3799 -12.9208 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9744 27.3311 -12.5983 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4986 29.3171 -14.1525 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.8197 29.9239 -15.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5959 29.8974 -16.5677 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 4 6 2 0 0 0 0 + 4 7 1 0 0 0 0 + 5 4 2 0 0 0 0 + 7 31 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 15 1 1 0 0 0 + 16 17 1 0 0 0 0 + 18 17 1 6 0 0 0 + 19 18 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 22 1 6 0 0 0 + 21 19 1 0 0 0 0 + 21 18 1 0 0 0 0 + 22 16 1 0 0 0 0 + 23 14 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 2 0 0 0 0 + 25 26 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 25 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 12 1 0 0 0 0 + 29 24 1 0 0 0 0 + 30 10 2 0 0 0 0 + 31 30 1 0 0 0 0 + 32 31 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 33 38 0 0 1 0 0 0 0 0999 V2000 + 105.3436 20.3655 -8.6671 N 0 0 0 0 0 1 0 0 0 0 0 0 + 105.6387 21.6948 -8.8652 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.6476 21.8411 -9.7339 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.4780 22.6243 -9.9328 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9736 23.4650 -10.3072 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.4947 24.3710 -11.1635 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7997 25.3979 -11.7872 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5684 26.5542 -12.4085 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9654 27.6691 -12.7649 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5542 28.8506 -13.0544 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9172 29.1130 -13.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3393 30.3571 -13.6905 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.6001 30.6883 -14.1653 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.5542 29.8065 -13.9528 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.1982 30.2173 -14.2996 S 0 0 0 0 0 0 0 0 0 0 0 0 + 110.6012 31.1436 -13.5113 O 0 0 0 0 0 0 0 0 0 0 0 0 + 110.9724 28.9489 -14.4066 O 0 0 0 0 0 0 0 0 0 0 0 0 + 110.3728 30.6627 -15.8850 C 0 0 1 0 0 3 0 0 0 0 0 0 + 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0 0 0 + 100.6168 28.3540 -12.5531 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6735 27.0933 -11.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.2872 26.0294 -11.0767 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9815 26.6790 -12.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5874 25.5179 -11.6721 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5236 24.4674 -9.6968 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9445 24.3737 -9.5217 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 34 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 1 0 0 0 + 5 33 1 0 0 0 0 + 7 32 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 26 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 24 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 17 2 0 0 0 0 + 16 15 2 0 0 0 0 + 18 15 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 21 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 18 1 0 0 0 0 + 24 25 2 0 0 0 0 + 25 11 1 0 0 0 0 + 26 31 1 0 0 0 0 + 27 26 1 0 0 0 0 + 27 28 2 0 0 0 0 + 28 29 1 0 0 0 0 + 29 30 1 0 0 0 0 + 31 29 2 0 0 0 0 + 31 32 1 0 0 0 0 + 33 34 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 33 37 0 0 1 0 0 0 0 0999 V2000 + 100.4047 27.3652 -11.0667 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.9306 26.4622 -11.7856 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.9247 26.5157 -12.1726 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2431 26.9118 -12.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5079 28.0963 -12.8438 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6643 27.9461 -13.1002 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2631 26.9287 -12.6361 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8139 26.4099 -12.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8286 27.0164 -13.4326 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7683 28.3371 -13.8229 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.0152 29.2655 -13.4195 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4174 30.3668 -13.8136 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.4259 30.5628 -14.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.5492 31.7602 -15.1779 S 0 0 0 0 0 0 0 0 0 0 0 0 + 108.9102 32.5759 -15.5435 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.8938 32.5602 -14.3896 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.7655 31.1482 -16.4690 N 0 0 0 0 0 2 0 0 0 0 0 0 + 108.9632 30.7730 -17.3939 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6428 30.4054 -17.0128 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.1357 29.6256 -15.2254 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5348 28.4244 -15.0868 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0910 25.2966 -12.0519 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.8352 24.6515 -11.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2194 23.4837 -10.7116 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4617 22.9482 -9.7190 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.3547 22.0530 -8.8468 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7683 20.9791 -8.8809 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7922 20.2212 -9.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8813 19.5215 -8.6304 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9041 20.8146 -10.6864 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.3914 22.2805 -10.0547 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6489 25.1801 -11.4974 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3677 26.2972 -12.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 1 1 0 0 0 0 + 4 33 2 0 0 0 0 + 4 2 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 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25.8694 -11.4288 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9849 26.9979 -12.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9595 27.8109 -12.2432 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1671 28.7849 -13.0694 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3374 29.0761 -13.5767 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4235 28.2974 -13.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7380 28.6933 -13.6236 N 0 0 0 0 0 1 0 0 0 0 0 0 + 103.2331 27.1022 -12.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9423 25.8920 -12.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3519 25.5690 -12.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3805 26.2776 -11.8508 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.6261 25.8461 -12.2969 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.8160 24.7033 -13.0825 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8505 24.1816 -13.5362 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7023 24.5869 -13.2669 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.3770 23.4152 -10.4020 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3610 21.9571 -10.0210 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 23 1 0 0 0 0 + 6 5 2 0 0 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29.1975 -13.5622 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.9283 28.3321 -12.8925 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7223 27.3832 -12.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2351 26.3087 -11.7713 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2520 25.5641 -11.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9572 24.3930 -10.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6539 24.1437 -10.1309 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3561 22.9817 -9.3881 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3203 22.0634 -9.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1955 20.8710 -8.5200 O 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9280 20.5686 -8.2098 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.6262 22.4089 -9.4218 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9504 23.5623 -10.1086 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4714 26.0316 -11.9030 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1123 27.2748 -12.4720 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 1 0 0 0 0 + 6 8 1 0 0 0 0 + 7 6 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 25 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 23 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 19 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 15 2 0 0 0 0 + 25 13 1 0 0 0 0 + 25 24 1 6 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 26 0 0 1 0 0 0 0 0999 V2000 + 102.7251 20.0892 -8.4558 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.4875 20.7487 -8.7671 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7392 21.9688 -9.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9832 22.4521 -9.5007 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2477 23.5931 -10.2089 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1003 24.3674 -10.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3349 25.5660 -11.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5206 26.1037 -11.9542 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0727 27.3259 -12.5462 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.6494 28.3367 -13.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0570 28.3798 -13.2978 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7424 29.3574 -13.9935 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2926 30.2961 -14.6122 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2316 29.1361 -13.6590 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.0740 30.0425 -14.5430 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.6720 29.7194 -14.4166 S 0 0 0 0 0 3 0 0 0 0 0 0 + 110.7608 30.7233 -15.0938 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8213 29.3418 -13.6955 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4814 29.2321 -13.4693 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.8035 28.2936 -12.8401 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6702 27.3687 -12.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2579 26.2632 -11.7925 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8766 24.0469 -10.1984 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6946 22.8435 -9.4986 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 23 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 21 1 0 0 0 0 + 9 8 1 6 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 19 1 0 0 0 0 + 18 10 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 7 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 3 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 25 0 0 1 0 0 0 0 0999 V2000 + 98.9560 21.4801 -8.2860 C 0 0 0 0 0 1 0 0 0 0 0 0 + 100.2386 21.4888 -8.7857 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6108 22.6541 -9.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8009 23.6955 -9.6285 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2647 24.8263 -10.3224 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5762 24.8792 -10.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0733 26.0206 -11.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2817 26.3859 -11.9864 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1120 27.5793 -12.6686 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.9229 28.4678 -13.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2937 28.3678 -13.2388 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1879 29.2872 -13.7919 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9972 30.1225 -14.6065 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5195 29.2019 -13.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.5488 29.9716 -13.8696 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.0749 28.4093 -12.4250 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2677 29.5514 -13.9243 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0019 29.5551 -13.9431 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0823 28.9068 -13.1324 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7570 27.8495 -12.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1285 26.9045 -11.8730 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4482 23.8542 -10.4165 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9853 22.7183 -9.7587 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 22 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 20 1 0 0 0 0 + 9 8 1 1 0 0 0 + 10 11 1 0 0 0 0 + 10 9 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 14 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 16 2 0 0 0 0 + 15 14 1 0 0 0 0 + 17 10 2 0 0 0 0 + 18 17 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 7 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 25 0 0 1 0 0 0 0 0999 V2000 + 104.5837 19.5607 -9.3153 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.4927 20.2762 -8.9343 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4398 21.5269 -9.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4857 22.1663 -10.0642 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.3522 23.4957 -10.5504 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0815 24.0624 -10.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9363 25.3519 -11.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7951 26.1881 -11.9684 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0396 27.2546 -12.5017 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.2452 28.3918 -13.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4779 28.9247 -13.6347 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7405 28.4208 -13.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0742 27.3611 -13.0321 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7634 29.3608 -13.9768 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9566 29.5441 -13.8367 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.2223 29.0951 -13.4916 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.1607 29.1574 -13.5526 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9594 28.7973 -12.9891 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.6728 27.7420 -12.3461 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7416 26.9863 -12.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6742 25.8254 -11.4306 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0609 23.4450 -10.0385 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2082 22.1440 -9.5254 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 22 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 20 1 0 0 0 0 + 9 8 1 1 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 15 1 0 0 0 0 + 14 12 1 0 0 0 0 + 15 16 1 0 0 0 0 + 17 10 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 7 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 3 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 26 29 0 0 1 0 0 0 0 0999 V2000 + 102.0587 20.1699 -8.2906 C 0 0 0 0 0 1 0 0 0 0 0 0 + 100.8428 20.9801 -8.6446 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3188 22.1298 -9.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3206 23.1017 -9.4408 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6407 24.2742 -10.1349 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8932 24.4546 -10.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2387 25.6319 -11.4240 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.4512 26.1053 -11.8921 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1546 27.3292 -12.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8207 28.2839 -13.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2277 28.2522 -13.1828 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0719 29.0907 -13.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7435 30.1921 -14.3821 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.4695 28.6491 -13.8270 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.3826 29.4123 -14.7351 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.9826 28.8165 -15.8917 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.3079 29.4584 -16.1052 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.5632 30.1434 -14.9454 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.5087 29.7648 -13.9088 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1223 29.3219 -13.7508 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7762 29.3506 -13.6273 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0209 28.5010 -12.9466 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7686 27.4574 -12.4899 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2306 26.4562 -11.7733 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9241 23.6135 -10.1859 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5810 22.4723 -9.4579 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 25 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 1 0 0 0 + 8 7 1 0 0 0 0 + 9 23 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 15 19 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 10 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 7 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 103.4042 19.8008 -8.7860 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.2989 20.5826 -8.7475 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4701 21.8144 -9.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6627 22.2410 -9.8747 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7004 23.4590 -10.4775 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6115 24.3255 -10.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7227 25.5911 -11.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7754 26.2158 -11.8701 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2456 27.3743 -12.5039 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.6967 28.4062 -13.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0852 28.5478 -13.4398 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7326 29.4843 -14.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2065 30.3338 -14.8468 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1316 29.3931 -14.0890 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.8246 28.6497 -13.0809 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.2350 28.9086 -13.4169 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.2934 29.7431 -14.7363 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9778 30.2382 -14.8956 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7946 29.3042 -13.7200 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4819 29.1097 -13.4118 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.9190 28.1951 -12.6658 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8697 27.3439 -12.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5843 26.2594 -11.4718 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4648 23.9530 -9.9546 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3991 22.7035 -9.2906 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 25 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 24 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 22 1 0 0 0 0 + 9 8 1 6 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 18 14 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 10 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 7 1 0 0 0 0 + 24 25 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 103.5987 19.8395 -8.9573 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.5419 20.6469 -8.7976 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6373 21.8675 -9.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5086 22.6595 -9.4894 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5951 23.9136 -10.1201 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6991 24.3909 -10.6999 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7837 25.6174 -11.4187 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.7923 26.2894 -12.0392 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2252 27.4357 -12.6408 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6341 28.4920 -13.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9575 28.8183 -13.7142 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1171 28.1198 -13.5099 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1451 26.9603 -13.2703 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3396 28.8134 -13.7879 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.6521 28.5895 -13.5017 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.3490 29.6015 -14.1076 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.4795 30.4425 -14.5821 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2457 30.0320 -14.2779 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7121 29.4154 -13.7526 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3977 29.2095 -13.3227 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.9158 28.2345 -12.6842 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8667 27.3571 -12.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6194 26.2958 -11.5837 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8831 23.6377 -10.4549 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8185 22.3984 -9.8157 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 24 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 6 0 0 0 + 8 7 1 0 0 0 0 + 9 22 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 12 1 1 0 0 0 + 14 15 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 14 1 0 0 0 0 + 19 10 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 7 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 21 0 0 1 0 0 0 0 0999 V2000 + 104.9607 30.2333 -14.7195 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4386 29.3391 -14.0557 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.7847 28.4084 -13.3090 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4124 28.2641 -13.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5229 29.1998 -13.7100 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2103 29.0890 -13.3654 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.6182 28.1615 -12.6414 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5427 27.2768 -12.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1833 26.1879 -11.5020 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3177 25.5402 -11.1947 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.1717 24.3171 -10.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9263 23.9183 -9.9689 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7285 22.7204 -9.3238 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7764 21.8743 -9.1379 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0981 22.3649 -9.3631 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2805 23.5512 -10.0819 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4053 26.1351 -11.7828 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9134 27.2983 -12.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8833 29.3649 -13.7019 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.8421 29.8540 -14.5536 C 0 0 0 0 0 15 0 0 0 0 0 0 + 107.8955 30.0267 -14.2025 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 18 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 6 0 0 0 + 11 16 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 10 1 0 0 0 0 + 18 8 1 0 0 0 0 + 18 17 2 0 0 0 0 + 21 19 3 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 22 0 0 1 0 0 0 0 0999 V2000 + 105.2317 30.2230 -14.7865 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6386 29.3278 -14.0823 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.9387 28.4206 -13.3530 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5595 28.3309 -13.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7125 29.3015 -13.8231 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3973 29.2253 -13.5430 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.7198 28.3493 -12.7585 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5939 27.4349 -12.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1834 26.3767 -11.6092 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2736 25.6764 -11.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0624 24.4696 -10.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7853 24.1639 -10.0547 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5295 23.0018 -9.2831 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4537 22.1273 -9.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3708 20.4981 -8.5375 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8222 22.4571 -9.4829 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1164 23.6616 -10.1174 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4083 26.2055 -11.8601 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9789 27.3826 -12.5280 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.0578 29.3407 -13.6632 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.1203 29.8524 -14.2694 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.1002 29.7723 -14.4494 C 0 0 0 0 0 15 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 19 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 17 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 14 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 10 2 0 0 0 0 + 19 8 1 0 0 0 0 + 19 18 1 6 0 0 0 + 21 20 3 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 24 0 0 1 0 0 0 0 0999 V2000 + 103.6913 20.2312 -8.7579 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.5606 21.5831 -9.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6027 22.2429 -9.9845 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.4388 23.5372 -10.5111 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1598 24.0777 -10.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9875 25.3416 -11.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8198 26.1879 -11.9670 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0611 27.2541 -12.4967 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.2419 28.3991 -13.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4612 28.9348 -13.6524 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7303 28.4423 -13.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0909 27.3996 -13.0129 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7297 29.3908 -14.0567 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9655 29.6853 -13.5503 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.1252 28.8965 -14.1478 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.1480 29.1575 -13.5245 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9416 28.7689 -12.9586 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.6758 27.7009 -12.3299 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7671 26.9641 -12.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7224 25.7684 -11.4543 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1426 23.4106 -10.0679 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3076 22.1137 -9.5287 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 21 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 19 1 0 0 0 0 + 8 7 1 6 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 11 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 9 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 6 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 23 0 0 1 0 0 0 0 0999 V2000 + 104.9742 30.3125 -14.7837 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5090 29.4488 -14.1085 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.8821 28.5141 -13.3179 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5299 28.3049 -13.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6003 29.2168 -13.6935 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3124 29.0695 -13.3189 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.7406 28.0835 -12.6827 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6857 27.2240 -12.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3803 26.0579 -11.6661 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5134 25.4794 -11.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4162 24.2718 -10.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2420 23.7871 -10.1012 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1729 22.5716 -9.3947 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2534 21.8219 -9.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3047 20.5757 -8.6619 F 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4847 22.4061 -9.3822 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6064 23.6220 -10.0702 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5939 26.1269 -11.8647 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0646 27.2853 -12.4850 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.9681 29.3431 -14.0083 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.9257 29.8901 -14.7855 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.9704 30.1173 -14.4207 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 19 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 17 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 16 14 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 10 2 0 0 0 0 + 19 8 1 0 0 0 0 + 19 18 1 6 0 0 0 + 21 22 1 0 0 0 0 + 22 20 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 27 0 0 1 0 0 0 0 0999 V2000 + 106.1218 26.6034 -12.8098 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2121 27.7026 -13.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1762 28.5515 -13.4959 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8032 28.3255 -13.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9930 29.3051 -13.9031 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6749 29.2932 -13.7480 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0129 28.4548 -12.8965 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8111 27.4860 -12.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3391 26.5280 -11.6230 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3868 25.6947 -11.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0902 24.4770 -10.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8192 24.2526 -10.1117 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5147 23.0616 -9.4449 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4289 22.0914 -9.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1489 20.4692 -8.8346 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7594 22.3273 -9.7571 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1146 23.6024 -10.2654 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5263 26.1901 -11.9261 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1737 27.3577 -12.6119 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.5098 28.4580 -13.3689 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.6502 28.7353 -14.8907 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.5701 29.7935 -14.8432 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.7560 30.3494 -13.3643 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6845 29.7559 -12.7127 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 19 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 17 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 14 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 10 2 0 0 0 0 + 19 8 1 0 0 0 0 + 19 18 1 1 0 0 0 + 20 2 1 0 0 0 0 + 20 24 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 27 0 0 1 0 0 0 0 0999 V2000 + 101.2860 20.6397 -8.7729 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.5170 21.9908 -9.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5562 22.9250 -9.4772 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8244 24.1567 -10.0755 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0782 24.4137 -10.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3252 25.6403 -11.3608 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.4431 26.1630 -11.9548 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0589 27.3497 -12.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6494 28.3140 -13.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0325 28.5515 -13.5446 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0786 27.7339 -13.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0162 26.6087 -12.9051 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3897 28.5053 -13.3706 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5834 29.7465 -12.5972 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.1259 30.6782 -13.4881 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.7125 29.7803 -14.6432 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5128 28.8956 -14.8942 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8357 29.2998 -13.8630 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5202 29.3024 -13.5603 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.8744 28.4120 -12.7759 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6937 27.4432 -12.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2640 26.4663 -11.5893 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1194 23.5324 -10.3319 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8231 22.2514 -9.8433 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 23 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 6 0 0 0 + 7 6 1 0 0 0 0 + 8 21 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 11 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 13 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 9 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 6 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 2 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 27 0 0 1 0 0 0 0 0999 V2000 + 105.7573 30.1050 -14.4997 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0555 29.1570 -13.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2205 28.2776 -13.1648 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8383 28.2979 -13.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1201 29.3032 -13.8044 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7983 29.2827 -13.7513 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0234 28.4838 -12.9895 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7552 27.4792 -12.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2145 26.4919 -11.7400 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1944 25.6528 -11.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8404 24.4674 -10.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5629 24.3200 -10.1048 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.1933 23.2009 -9.3891 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1131 22.2282 -9.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7260 21.1153 -8.5669 F 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4822 22.4780 -9.4341 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8115 23.6186 -10.1404 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4013 26.1483 -11.8352 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1315 27.3662 -12.4826 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.4474 28.7755 -13.7700 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.1013 27.9232 -13.2482 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.4781 27.8295 -14.0119 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.6587 29.1246 -14.6597 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.4103 29.7464 -14.4823 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 20 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 19 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 17 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 14 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 10 2 0 0 0 0 + 19 8 1 0 0 0 0 + 19 18 1 6 0 0 0 + 20 21 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 20 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 35 40 0 0 1 0 0 0 0 0999 V2000 + 107.2597 19.8576 -7.8275 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.3141 19.1410 -8.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2383 18.2627 -7.3291 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9584 19.7197 -9.2986 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6898 19.8035 -9.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8279 19.1936 -9.3489 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3733 20.6064 -10.2031 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1773 21.2004 -9.5681 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7018 22.2109 -9.4581 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3569 23.4907 -10.1633 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6581 24.5496 -10.3478 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2207 25.2973 -11.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5754 26.2934 -12.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0240 27.2556 -12.7807 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.1887 27.2646 -13.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7174 26.4477 -14.3417 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.8750 26.9632 -14.8450 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0427 28.0808 -14.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1096 29.1352 -14.1816 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8956 30.2539 -13.3831 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.7917 30.4354 -12.5512 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.8782 29.4978 -12.7146 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.9676 28.3048 -13.5898 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9091 28.2015 -12.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9669 29.2203 -13.6217 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8484 27.7473 -12.2305 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.1151 26.5584 -11.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3314 25.7911 -11.1951 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5043 24.8369 -11.3381 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.6664 25.5232 -11.2282 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8596 24.6382 -11.0560 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7710 23.0739 -11.7686 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5916 22.6098 -11.0549 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.5148 23.5945 -10.6782 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.3930 21.1118 -11.1953 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 2 0 0 0 0 + 4 2 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 4 1 0 0 0 0 + 7 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 29 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 27 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 1 6 0 0 0 + 14 13 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 18 23 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 15 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 14 1 0 0 0 0 + 24 26 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 2 0 0 0 0 + 29 30 1 1 0 0 0 + 29 34 1 0 0 0 0 + 30 31 1 0 0 0 0 + 32 31 1 0 0 0 0 + 33 32 1 6 0 0 0 + 33 34 1 0 0 0 0 + 34 10 1 6 0 0 0 + 35 33 1 0 0 0 0 + 35 7 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 37 42 0 0 1 0 0 0 0 0999 V2000 + 100.4148 25.2624 -10.9220 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9783 26.1211 -11.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4147 27.2434 -12.0003 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.2907 27.9573 -12.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1097 28.9919 -13.2773 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5870 27.2124 -12.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7226 27.6268 -13.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9226 27.7714 -14.6606 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.0569 28.1205 -14.8921 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6833 28.2800 -13.8828 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.9533 28.7589 -13.2503 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.2008 28.9107 -11.9386 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1906 28.4318 -10.9340 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.1347 28.0387 -11.4065 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.8570 28.0400 -12.7375 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4192 26.1716 -11.8575 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3328 25.2624 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0 + 104.0216 21.6570 -9.0049 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7453 22.5311 -9.1149 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 16 2 0 0 0 0 + 7 15 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 10 15 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 2 1 0 0 0 0 + 17 16 1 1 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 37 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 21 26 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 6 0 0 0 + 25 17 1 0 0 0 0 + 25 20 1 0 0 0 0 + 27 36 1 0 0 0 0 + 28 27 1 0 0 0 0 + 28 29 2 0 0 0 0 + 30 28 1 0 0 0 0 + 30 31 1 0 0 0 0 + 31 32 1 0 0 0 0 + 33 32 1 0 0 0 0 + 34 35 1 0 0 0 0 + 34 33 1 0 0 0 0 + 35 30 1 0 0 0 0 + 37 36 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 38 44 0 0 1 0 0 0 0 0999 V2000 + 99.6297 23.2805 -9.1247 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.0100 23.0037 -9.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8357 22.3160 -9.3567 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2143 22.3775 -9.7993 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5922 23.6047 -10.4056 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.7205 24.5838 -10.7161 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3525 24.2216 -10.2183 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3101 25.4980 -11.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6550 26.5554 -12.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1710 27.4939 -13.0047 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.3897 27.5252 -13.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9511 26.7184 -14.4709 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2053 27.2187 -14.8492 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3322 28.2964 -14.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.4355 29.2148 -14.4255 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.3126 30.3850 -13.7450 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1925 30.6210 -12.9012 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.1499 29.7444 -12.9314 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.2385 28.5837 -13.6789 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1172 28.4741 -13.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2481 29.4672 -13.9162 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0547 28.0714 -12.5254 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.2547 26.9184 -12.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4279 26.0933 -12.0806 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5811 25.1939 -11.5713 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7576 23.9387 -11.0552 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9299 23.0589 -10.9581 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1744 22.0527 -10.1652 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.5348 21.1307 -9.5741 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0482 20.0856 -9.0870 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.1674 19.0105 -8.7699 O 0 0 0 0 0 1 0 0 0 0 0 0 + 107.1535 19.5905 -9.6546 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.8014 19.7113 -10.6710 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7976 19.0198 -11.8245 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7024 18.2706 -11.3077 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.7926 17.8274 -9.9393 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.8095 18.6757 -9.0572 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0443 21.1973 -9.5851 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 3 2 0 0 0 0 + 2 1 1 0 0 0 0 + 4 38 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 6 0 0 0 + 5 4 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 2 1 0 0 0 0 + 8 25 1 0 0 0 0 + 8 6 1 0 0 0 0 + 9 23 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 1 6 0 0 0 + 10 9 1 0 0 0 0 + 11 19 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 19 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 10 1 0 0 0 0 + 20 22 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 23 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 5 1 0 0 0 0 + 27 28 2 0 0 0 0 + 28 29 1 0 0 0 0 + 29 30 1 0 0 0 0 + 30 31 1 6 0 0 0 + 32 30 1 0 0 0 0 + 32 37 1 0 0 0 0 + 33 32 1 0 0 0 0 + 34 35 1 0 0 0 0 + 34 33 1 0 0 0 0 + 35 36 1 0 0 0 0 + 36 37 1 0 0 0 0 + 38 29 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 32 0 0 1 0 0 0 0 0999 V2000 + 110.9639 22.1645 -10.2898 N 0 0 0 0 0 1 0 0 0 0 0 0 + 110.1433 22.1385 -9.1716 C 0 0 2 0 0 3 0 0 0 0 0 0 + 110.1223 21.1650 -8.2729 N 0 0 0 0 0 2 0 0 0 0 0 0 + 109.1037 21.3226 -7.5927 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.1452 21.7720 -8.3570 N 0 0 0 0 0 2 0 0 0 0 0 0 + 108.7699 22.6713 -9.2533 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.2828 23.0203 -10.3910 N 0 0 1 0 0 0 0 0 0 0 0 0 + 108.5634 22.8520 -11.6736 N 0 0 0 0 0 2 0 0 0 0 0 0 + 108.1490 23.8594 -12.4079 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1764 23.8487 -12.0093 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.9230 24.7150 -12.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9178 24.5196 -13.0384 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1740 25.8500 -11.8044 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5395 26.9375 -12.0815 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3595 26.8212 -12.6988 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2879 27.7899 -12.9325 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.8503 28.8690 -13.2208 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7126 29.6646 -13.7860 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3389 29.6088 -13.4389 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0308 28.6438 -13.0527 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9700 27.7075 -12.9205 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.0548 23.4186 -10.4306 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.1160 23.9364 -9.7215 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.8195 23.3194 -9.3503 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9648 22.3324 -8.5222 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0844 21.1975 -8.7053 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7919 21.1353 -9.2652 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8838 21.9811 -10.3615 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9017 23.3854 -10.2576 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 2 1 0 0 0 0 + 6 5 1 6 0 0 0 + 7 8 1 6 0 0 0 + 7 6 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 1 0 0 0 + 10 22 1 0 0 0 0 + 11 13 1 0 0 0 0 + 12 11 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 21 1 0 0 0 0 + 16 15 1 6 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 22 7 1 0 0 0 0 + 22 23 1 1 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 32 0 0 1 0 0 0 0 0999 V2000 + 108.7959 25.7599 -11.9579 N 0 0 0 0 0 2 0 0 0 0 0 0 + 108.9321 24.8890 -12.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.1579 24.4382 -12.2994 N 0 0 0 0 0 2 0 0 0 0 0 0 + 109.6826 23.1335 -12.6356 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.5552 23.1298 -12.7594 N 0 0 0 0 0 2 0 0 0 0 0 0 + 108.1823 24.4027 -12.1645 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.2366 24.5503 -11.9277 N 0 0 2 0 0 0 0 0 0 0 0 0 + 106.9895 24.5359 -13.0363 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1464 24.4638 -13.1278 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5807 24.8598 -12.1008 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.3114 25.6452 -12.5238 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8051 26.0088 -13.5851 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6428 26.3678 -13.2373 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7178 26.6541 -12.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7610 27.5381 -12.5335 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2740 28.1703 -12.5939 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.7977 28.9823 -13.6157 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.4766 29.1346 -13.1044 N 0 0 0 0 0 2 0 0 0 0 0 0 + 99.8895 28.6517 -12.7582 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.3504 27.6632 -12.2910 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8355 26.1657 -12.1430 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0648 24.7590 -11.2982 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.4292 24.1297 -10.0364 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0054 23.5533 -9.4751 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3713 23.4407 -7.8464 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1112 22.2082 -7.0326 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.4518 20.6857 -8.2404 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.7557 21.2573 -9.5854 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1164 22.9797 -9.5382 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 1 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 6 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 6 0 0 0 + 7 22 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 6 0 0 0 + 10 22 1 0 0 0 0 + 11 21 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 2 0 0 0 0 + 14 21 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 20 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 22 23 1 6 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 33 0 0 0 0 0 0 0 0999 V2000 + 105.4672 20.0816 -8.9033 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.7585 21.1618 -8.3002 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6370 22.3969 -9.0942 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.3077 22.7736 -9.4283 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2199 23.8308 -10.3200 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0074 24.2949 -10.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0046 23.7681 -10.3148 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9857 25.4087 -11.4808 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7404 26.1219 -11.8177 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2478 27.3400 -12.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7005 28.3553 -13.0151 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6989 29.0406 -13.3991 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8848 28.5107 -13.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0050 29.2486 -13.2449 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.2293 28.8713 -12.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4417 27.8971 -11.9100 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3012 29.8968 -12.9300 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1495 29.5898 -14.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.2411 28.6594 -14.0719 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.8189 28.2411 -15.4422 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.5225 29.0620 -16.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.2180 28.8729 -17.6802 N 0 0 0 0 0 0 0 0 0 0 0 0 + 110.5349 28.2358 -17.6520 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.4479 28.8406 -18.5716 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.5816 29.4820 -19.4682 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.1718 29.8683 -18.6866 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4583 29.8600 -16.5322 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8708 30.2004 -15.2587 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5669 27.3270 -12.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1319 26.0367 -11.9369 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 29 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 15 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 27 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 21 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 22 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 18 2 0 0 0 0 + 29 10 1 0 0 0 0 + 29 30 2 0 0 0 0 + 30 8 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 33 0 0 1 0 0 0 0 0999 V2000 + 102.4739 18.9963 -10.2128 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.9508 20.0962 -9.3838 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.9733 21.4633 -9.9290 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1939 22.4697 -9.5682 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2645 23.6795 -10.2883 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2715 24.3809 -10.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3195 24.0022 -9.9833 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1722 25.5096 -11.3733 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0308 26.0009 -11.8394 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.4664 27.2997 -12.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9524 28.2413 -13.2033 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9317 28.8919 -13.5514 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0754 28.5095 -13.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1664 29.2419 -13.2367 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3896 28.9746 -12.6048 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6261 28.0230 -11.8247 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4966 29.9929 -12.9790 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.5522 30.2918 -11.9094 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.1870 29.8161 -14.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1163 30.7037 -15.1985 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5554 30.5476 -16.5178 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.1957 29.3518 -16.9008 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.5794 29.1907 -18.1974 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.3421 28.2726 -18.5400 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.7701 27.3935 -17.5175 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.2074 27.3103 -16.2838 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.4132 28.4947 -15.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.9323 28.7281 -14.4884 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7676 27.3776 -12.4382 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.4370 26.3358 -11.5289 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 29 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 29 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 15 1 0 0 0 0 + 17 18 1 1 0 0 0 + 19 17 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 22 27 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 2 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 2 0 0 0 0 + 28 19 1 0 0 0 0 + 29 30 1 1 0 0 0 + 30 8 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 0 0 0 0 0 0999 V2000 + 108.6457 32.4656 -17.6093 N 0 0 0 0 0 1 0 0 0 0 0 0 + 108.2882 32.3843 -16.5945 S 0 0 0 0 0 0 0 0 0 0 0 0 + 106.9778 33.0186 -17.3897 O 0 0 0 0 0 0 0 0 0 0 0 0 + 109.4497 32.6890 -16.1922 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.4404 31.1347 -15.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2199 30.6673 -15.9281 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4751 30.1467 -14.6920 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2405 29.4710 -13.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8422 28.5011 -12.9785 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6773 27.7139 -13.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6143 26.4502 -12.5130 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4523 25.9445 -12.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4448 24.6932 -11.5511 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8419 24.2121 -11.5285 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0213 22.9586 -10.7715 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1809 23.2973 -9.8207 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7052 21.7050 -9.9332 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0569 20.5348 -10.0314 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3376 20.9537 -10.5493 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3451 22.2357 -10.8604 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2518 26.7174 -12.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0359 26.4594 -11.8147 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4196 27.6087 -12.2939 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.2303 28.4818 -12.9142 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4540 27.9365 -12.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5899 28.4351 -13.3200 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6330 29.7816 -13.8880 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.1867 30.7014 -14.7247 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 4 2 0 0 0 0 + 2 5 1 0 0 0 0 + 3 2 2 0 0 0 0 + 5 28 2 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 15 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 12 1 0 0 0 0 + 21 22 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 25 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 21 1 0 0 0 0 + 26 10 2 0 0 0 0 + 26 25 1 0 0 0 0 + 27 8 2 0 0 0 0 + 28 27 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 29 0 0 1 0 0 0 0 0999 V2000 + 110.4200 30.8059 -16.0471 N 0 0 0 0 0 2 0 0 0 0 0 0 + 109.9303 30.4507 -15.6072 S 0 0 2 0 0 0 0 0 0 0 0 0 + 110.5579 29.0919 -15.8455 O 0 0 0 0 0 0 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-12.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7094 27.0035 -12.1217 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5511 28.1970 -12.6755 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6462 28.8384 -13.0940 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5812 27.9392 -12.7693 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8400 28.4851 -13.9132 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.1663 28.7814 -14.3663 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 6 0 0 0 + 2 5 1 0 0 0 0 + 5 28 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 1 1 0 0 0 + 10 26 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 21 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 20 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 17 1 0 0 0 0 + 19 16 1 0 0 0 0 + 20 15 1 0 0 0 0 + 20 16 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 21 2 0 0 0 0 + 24 23 2 0 0 0 0 + 25 26 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 22 1 0 0 0 0 + 27 8 1 0 0 0 0 + 28 27 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 33 35 0 0 1 0 0 0 0 0999 V2000 + 106.1100 31.9131 -20.5566 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3251 32.1979 -19.7969 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5913 31.7318 -19.2067 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.9421 30.6336 -17.7594 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.8197 30.3875 -17.0830 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4333 29.7262 -15.4190 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6954 29.1381 -14.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9160 28.5777 -13.4911 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.3534 27.2046 -13.1487 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.5855 26.3046 -12.5349 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4563 25.5864 -12.6915 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.8252 25.4046 -13.1539 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7060 24.2750 -12.8766 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0431 23.8580 -11.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6132 22.7265 -10.8869 S 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6855 22.3971 -10.2162 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5853 22.6882 -9.8550 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7801 21.6769 -11.3357 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.6124 21.8668 -12.0757 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.5256 20.8655 -12.8183 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.6763 19.6973 -11.2008 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.3109 19.8830 -11.0800 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.9918 20.9728 -10.2662 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1667 24.1616 -11.8270 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.3001 25.1004 -12.8014 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3848 27.2110 -13.1557 N 0 0 2 0 0 0 0 0 0 0 0 0 + 102.0148 26.2999 -12.7099 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.5916 27.2223 -12.8426 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.9106 28.2438 -13.4844 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0386 28.3603 -13.8935 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.1815 29.2900 -15.1590 N 0 0 0 0 0 1 0 0 0 0 0 0 + 104.0389 30.7571 -16.9635 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.9611 32.1044 -18.6097 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 33 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 32 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 7 1 6 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 1 0 0 0 + 11 10 1 6 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 24 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 17 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 19 1 1 0 0 0 + 18 15 1 0 0 0 0 + 18 23 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 23 1 0 0 0 0 + 25 11 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 9 1 0 0 0 0 + 26 27 1 6 0 0 0 + 28 27 1 0 0 0 0 + 29 28 1 0 0 0 0 + 30 8 1 0 0 0 0 + 30 29 1 1 0 0 0 + 30 26 1 0 0 0 0 + 31 7 1 0 0 0 0 + 33 4 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 107.9318 31.1245 -17.7140 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6722 31.3720 -17.3329 S 0 0 2 0 0 0 0 0 0 0 0 0 + 104.9819 31.6444 -17.9009 O 0 0 0 0 0 1 0 0 0 0 0 0 + 106.5755 32.1576 -17.5308 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0056 30.3826 -16.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8067 29.7484 -15.8825 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.6229 29.1299 -14.6153 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.3733 29.1797 -13.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3061 28.5367 -12.3993 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3896 27.4526 -12.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8013 26.4022 -11.4414 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7442 25.3589 -11.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2144 24.2933 -10.2981 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4918 23.3164 -9.9147 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.1755 22.1519 -10.1652 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0384 20.9809 -9.8217 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4286 21.4643 -9.3068 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.1623 20.0994 -9.1685 N 0 0 0 0 0 1 0 0 0 0 0 0 + 104.9551 22.0531 -8.3550 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8628 23.1515 -8.7195 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5652 25.4771 -11.3546 N 0 0 0 0 0 4 0 0 0 0 0 0 + 102.1400 26.6012 -11.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9236 27.0571 -12.1043 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0484 28.1682 -12.7081 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4421 28.5510 -13.1106 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9913 27.5397 -12.4678 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6796 29.8923 -13.8848 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9720 30.4304 -15.1106 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 2 1 0 0 0 + 2 5 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 2 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 28 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 13 1 6 0 0 0 + 14 20 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 1 0 0 0 + 17 19 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 12 2 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 24 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 10 1 0 0 0 0 + 26 22 1 0 0 0 0 + 27 8 1 0 0 0 0 + 28 27 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 33 0 0 1 0 0 0 0 0999 V2000 + 108.8754 31.1397 -17.5156 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.8417 30.3650 -16.8176 N 0 0 0 0 0 0 0 0 0 0 0 0 + 109.6086 28.9484 -17.3015 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.9256 30.5368 -15.1688 S 0 0 0 0 0 0 0 0 0 0 0 0 + 110.8395 29.5591 -14.7155 O 0 0 0 0 0 0 0 0 0 0 0 0 + 110.0609 31.9472 -15.0263 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.3288 30.0084 -14.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0878 28.6952 -14.2220 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.7337 28.3819 -13.8581 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.7922 29.4407 -13.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4105 29.1895 -13.1537 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8502 27.9866 -12.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5276 26.9448 -12.3413 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8300 25.7945 -11.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6281 24.7907 -11.2173 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.2374 23.7878 -10.2431 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.4978 24.0122 -9.1110 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.8716 23.6698 -9.6173 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.4397 22.7066 -10.1059 C 0 0 2 0 0 3 0 0 0 0 0 0 + 101.7093 21.4055 -9.3970 N 0 0 0 0 0 1 0 0 0 0 0 0 + 102.2464 22.7006 -11.0300 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9183 22.9070 -10.4329 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5782 25.7715 -11.5695 N 0 0 0 0 0 4 0 0 0 0 0 0 + 101.8708 26.7951 -12.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5900 26.9789 -12.0946 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4457 28.1863 -12.6514 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5746 28.8517 -12.9898 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.4859 27.9492 -12.6134 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2641 30.7175 -13.7023 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5040 31.0442 -14.2619 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 6 2 0 0 0 0 + 4 5 2 0 0 0 0 + 4 7 1 0 0 0 0 + 7 30 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 28 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 23 2 0 0 0 0 + 14 15 1 0 0 0 0 + 16 15 1 6 0 0 0 + 16 17 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 1 1 0 0 0 + 21 22 1 0 0 0 0 + 21 19 1 0 0 0 0 + 22 16 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 2 0 0 0 0 + 27 26 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 24 1 0 0 0 0 + 29 10 2 0 0 0 0 + 30 29 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 27 0 0 1 0 0 0 0 0999 V2000 + 100.8733 22.3717 -10.4813 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.2723 23.5377 -9.9977 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6087 23.9643 -10.4106 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7474 23.4774 -9.7021 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2030 22.6315 -9.6084 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6674 25.0434 -11.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9877 25.4924 -11.7493 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9549 26.6293 -12.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2274 26.8942 -13.0591 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6537 28.2304 -13.3689 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.9552 29.1023 -13.8372 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4253 30.0961 -14.7157 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7854 30.1924 -14.5262 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.9721 31.1442 -15.4834 S 0 0 0 0 0 0 0 0 0 0 0 0 + 109.0313 31.1741 -14.8735 N 0 0 0 0 0 1 0 0 0 0 0 0 + 107.1339 30.8005 -16.7762 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0573 32.0000 -15.6058 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.4077 29.6559 -13.5901 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9995 28.6411 -12.9646 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7208 27.3336 -12.5807 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4253 28.4541 -13.0638 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0573 28.5868 -12.9452 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5486 27.6234 -12.3718 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5871 26.8316 -12.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5550 25.6736 -11.5191 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 3 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 1 0 0 0 + 10 19 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 1 0 0 0 + 13 18 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 14 2 0 0 0 0 + 17 14 2 0 0 0 0 + 18 19 1 0 0 0 0 + 20 8 1 0 0 0 0 + 20 24 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 6 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 30 0 0 0 0 0 0 0 0999 V2000 + 110.4496 30.4656 -15.8779 N 0 0 0 0 0 2 0 0 0 0 0 0 + 109.8701 30.2461 -15.6145 S 0 0 1 0 0 0 0 0 0 0 0 0 + 110.5267 28.8666 -15.7443 O 0 0 0 0 0 0 0 0 0 0 0 0 + 109.8158 31.7315 -15.7882 O 0 0 0 0 0 1 0 0 0 0 0 0 + 108.3264 29.8645 -14.8547 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0749 28.6031 -14.3547 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.7549 28.3434 -13.9098 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.7534 29.3137 -13.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3896 29.0911 -13.4845 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8494 27.9348 -12.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5377 26.9441 -12.4762 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8019 25.7809 -11.8639 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5238 24.7094 -11.3872 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9489 23.7276 -10.5080 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1877 23.9803 -9.0958 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6671 22.8384 -8.3090 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9380 21.3847 -9.0040 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5079 21.2220 -10.2091 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5155 22.4377 -10.9702 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5276 25.7864 -11.7231 N 0 0 0 0 0 4 0 0 0 0 0 0 + 101.8377 26.8481 -12.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5729 27.0664 -12.0944 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4517 28.2517 -12.6596 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5779 28.8725 -13.0676 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.4757 27.9251 -12.7649 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0602 30.4958 -14.5844 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.3605 30.8557 -14.9047 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 1 0 0 0 + 2 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 25 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 20 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 14 1 0 0 0 0 + 19 18 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 20 2 0 0 0 0 + 23 22 2 0 0 0 0 + 24 25 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 21 1 0 0 0 0 + 26 8 2 0 0 0 0 + 27 5 2 0 0 0 0 + 27 26 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 30 0 0 1 0 0 0 0 0999 V2000 + 109.1773 31.7533 -14.5939 N 0 0 0 0 0 1 0 0 0 0 0 0 + 108.1467 31.7196 -15.4629 S 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6988 32.8701 -14.9168 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.5172 31.7890 -16.7546 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.9251 30.4299 -15.0182 C 0 0 0 0 0 0 0 0 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-13.5285 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1097 27.3200 -12.9534 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6389 28.3045 -15.4091 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1006 29.4370 -15.8840 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 5 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 1 1 0 0 0 0 + 4 2 2 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 9 1 1 0 0 0 + 10 25 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 13 1 6 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 19 14 1 0 0 0 0 + 20 12 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 21 1 0 0 0 0 + 26 8 1 0 0 0 0 + 27 26 1 0 0 0 0 + 27 5 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 107.3952 30.9196 -18.0967 N 0 0 0 0 0 1 0 0 0 0 0 0 + 106.8672 31.3242 -17.1776 S 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6569 31.9315 -17.1336 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4799 31.9409 -17.7036 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1224 30.3705 -15.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9175 30.0640 -15.6114 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.6549 29.3405 -14.3145 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.4156 28.9453 -13.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2304 28.1317 -12.4490 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.1484 27.1267 -12.3977 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.4322 26.0487 -11.7362 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2742 25.3830 -11.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5812 24.3077 -10.6768 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4914 23.6723 -10.0295 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0098 22.3147 -9.7310 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.8830 22.2182 -9.3859 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4671 20.7132 -9.6081 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8522 19.8483 -9.0626 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.2147 20.0700 -9.8601 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.3204 21.4642 -9.8125 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.0526 25.6441 -11.5036 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7535 26.8045 -12.1142 C 0 0 1 0 0 3 0 0 0 0 0 0 + 100.6591 27.4652 -12.2560 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0319 28.5107 -12.8072 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3556 28.4876 -13.3052 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7153 27.4918 -12.6602 N 0 0 1 0 0 0 0 0 0 0 0 0 + 106.7912 29.4131 -14.0424 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.0023 30.1921 -15.2373 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 5 1 0 0 0 0 + 4 2 2 0 0 0 0 + 5 6 2 0 0 0 0 + 5 28 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 1 1 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 14 1 6 0 0 0 + 15 16 1 0 0 0 0 + 19 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 15 1 0 0 0 0 + 20 17 1 1 0 0 0 + 20 16 1 0 0 0 0 + 21 12 2 0 0 0 0 + 22 23 1 1 0 0 0 + 22 21 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 1 1 0 0 0 + 26 10 1 0 0 0 0 + 26 22 1 0 0 0 0 + 27 8 1 0 0 0 0 + 28 27 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 25 0 0 1 0 0 0 0 0999 V2000 + 105.5879 23.9294 -11.9514 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8543 24.9731 -11.8354 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3991 26.1971 -12.2869 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6871 27.2656 -12.2260 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.3204 28.3483 -12.6241 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.6324 28.3900 -12.8948 O 0 0 0 0 0 1 0 0 0 0 0 0 + 104.4597 29.2554 -13.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2827 30.1619 -13.4094 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1002 29.0600 -13.2106 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.4931 28.1001 -12.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0304 28.0004 -12.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0742 28.6619 -12.4097 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5607 26.8085 -11.4847 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4880 25.9162 -10.9775 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1120 24.8803 -10.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8504 24.8403 -9.8668 O 0 0 0 0 0 1 0 0 0 0 0 0 + 101.8844 23.9110 -10.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5364 22.8356 -9.3923 O 0 0 0 0 0 1 0 0 0 0 0 0 + 103.1643 23.8640 -10.4311 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6088 24.9518 -11.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8422 26.0938 -11.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3468 27.1962 -11.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 20 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 6 0 0 0 + 4 22 1 0 0 0 0 + 5 6 1 6 0 0 0 + 5 4 1 0 0 0 0 + 7 5 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 22 2 0 0 0 0 + 11 13 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 16 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 17 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 21 14 2 0 0 0 0 + 22 21 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 43 47 0 0 1 0 0 0 0 0999 V2000 + 103.3255 20.0990 -11.9801 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.2842 20.8947 -10.9985 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5894 22.2480 -10.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0692 22.9111 -11.8922 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7542 24.0222 -11.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5924 24.1284 -13.7405 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.7968 24.7754 -10.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1283 26.5241 -11.2177 S 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6444 27.0109 -11.9435 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3781 27.3665 -11.1686 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5607 27.7917 -11.5505 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5460 27.7390 -12.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5267 28.5810 -13.1494 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6658 29.0743 -14.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7903 29.1565 -14.8033 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7718 29.7259 -14.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5837 30.2209 -13.6833 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.8792 30.8520 -13.9495 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.1126 31.2434 -15.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.0969 32.4390 -14.9741 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.3507 33.0917 -15.6449 N 0 0 0 0 0 2 0 0 0 0 0 0 + 110.9171 33.5828 -16.4623 C 0 0 2 0 0 3 0 0 0 0 0 0 + 111.0092 32.6654 -17.5493 C 0 0 0 0 0 1 0 0 0 0 0 0 + 111.8283 34.2502 -17.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.9438 35.0920 -17.9205 C 0 0 0 0 0 1 0 0 0 0 0 0 + 112.4322 34.5676 -16.7109 C 0 0 0 0 0 1 0 0 0 0 0 0 + 112.1423 34.1309 -19.0325 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.3410 30.7268 -16.1864 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.2138 29.9340 -15.9279 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2217 27.2439 -13.3718 S 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1295 24.1131 -9.9413 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6325 22.9041 -9.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0613 21.9017 -8.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2540 21.6136 -8.1786 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4683 21.5948 -8.7212 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0741 20.9647 -7.5389 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5532 20.5561 -7.7991 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.6041 21.0443 -8.0923 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.8445 21.1465 -7.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.2709 20.7025 -7.0866 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.5315 21.6919 -8.0441 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7274 21.5259 -9.0992 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.4220 22.1612 -9.2402 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 32 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 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-11.5038 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.2906 24.3165 -11.8748 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8243 23.6448 -10.5938 N 0 0 2 0 0 0 0 0 0 0 0 0 + 105.6489 23.3187 -9.7081 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6021 22.4485 -10.2689 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4323 23.1932 -10.5148 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3833 24.2398 -11.3356 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2965 24.9283 -11.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7993 26.1148 -11.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4761 26.2811 -11.2435 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.7216 25.4260 -10.4207 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2306 24.2864 -9.7992 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5150 24.0503 -10.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2679 22.9495 -9.9369 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0385 21.7966 -9.4294 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6081 27.0932 -12.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9451 26.8518 -12.3596 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7306 27.7371 -12.9352 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1118 27.5215 -13.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.9613 28.5153 -13.6267 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4775 29.7494 -13.9707 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.0744 29.8560 -14.0633 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2165 28.9452 -13.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8934 29.1978 -13.4208 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1184 28.2481 -12.8635 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8403 28.5966 -12.8987 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8636 26.4566 -12.5948 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 3 1 0 0 0 0 + 6 5 1 6 0 0 0 + 6 2 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 17 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 16 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 18 2 0 0 0 0 + 19 12 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 22 30 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 21 2 0 0 0 0 + 27 26 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 19 1 0 0 0 0 + 29 28 2 0 0 0 0 + 30 4 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 24 0 0 1 0 0 0 0 0999 V2000 + 99.9429 23.0698 -9.8756 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4632 23.9457 -10.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2878 24.1730 -10.2002 N 0 0 0 0 0 1 0 0 0 0 0 0 + 101.3217 24.6755 -10.6429 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0225 24.9346 -10.0124 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7815 25.6425 -11.4785 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.7080 26.1224 -12.0235 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1556 27.3475 -12.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4914 28.4327 -12.7924 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2955 29.2724 -13.3446 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5981 28.8156 -13.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8893 29.3183 -13.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9899 30.4413 -14.3817 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.1908 30.8552 -14.8680 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.3310 30.2379 -14.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.7882 31.0495 -15.0407 S 0 0 0 0 0 0 0 0 0 0 0 0 + 110.3643 31.6393 -13.4270 N 0 0 0 0 0 1 0 0 0 0 0 0 + 110.7012 30.0012 -15.2437 O 0 0 0 0 0 0 0 0 0 0 0 0 + 109.4749 32.0685 -15.9064 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.3078 29.1363 -13.6103 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.0678 28.6861 -13.1903 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.4900 27.5769 -12.7363 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6134 25.9810 -11.3785 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 3 0 0 0 0 + 4 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 23 1 0 0 0 0 + 6 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 22 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 21 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 20 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 2 0 0 0 0 + 19 16 2 0 0 0 0 + 20 21 2 0 0 0 0 + 22 8 1 0 0 0 0 + 23 3 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 26 0 0 1 0 0 0 0 0999 V2000 + 104.1586 25.3687 -10.6338 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.9239 25.9240 -11.1805 C 0 0 2 0 0 3 0 0 0 0 0 0 + 101.7762 25.2777 -11.0428 C 0 0 2 0 0 3 0 0 0 0 0 0 + 100.3010 25.5928 -11.7060 S 0 0 0 0 0 0 0 0 0 0 0 0 + 99.6271 24.0765 -10.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.7030 23.1786 -10.8359 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.3347 23.5949 -9.9275 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6097 24.1580 -9.9452 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1887 24.3115 -8.9155 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9760 27.0765 -12.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0690 27.9590 -12.6210 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7748 28.9121 -13.3279 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0793 28.6955 -13.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3292 29.3146 -13.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4686 29.1543 -12.8654 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.7160 29.6814 -13.2823 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.6828 30.4921 -14.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.0134 31.5410 -14.8335 S 0 0 0 0 0 0 0 0 0 0 0 0 + 108.9006 32.8344 -14.6242 N 0 0 0 0 0 1 0 0 0 0 0 0 + 110.0156 31.3579 -13.6929 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.8873 31.9063 -16.2389 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6307 30.5008 -15.1874 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.3553 30.1241 -14.6566 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1757 27.5825 -12.4168 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 3 2 1 1 0 0 0 + 3 8 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 7 1 0 0 0 0 + 6 5 2 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 2 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 13 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 24 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 18 20 2 0 0 0 0 + 21 18 2 0 0 0 0 + 22 23 1 0 0 0 0 + 22 17 2 0 0 0 0 + 23 14 2 0 0 0 0 + 24 10 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 24 0 0 0 0 0 0 0 0999 V2000 + 99.6113 23.0526 -9.8527 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1869 24.0303 -10.3420 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.2287 24.0472 -10.1249 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3818 24.4793 -10.5925 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1378 24.3743 -10.0085 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7240 25.6120 -11.4475 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6526 26.1742 -11.8671 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1423 27.2812 -12.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5400 28.3213 -12.8642 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4208 29.1531 -13.4048 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.6856 28.6659 -13.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9845 29.1365 -13.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0966 28.5899 -12.9346 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.3447 29.2058 -13.1153 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.4485 30.1525 -14.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.0234 30.9771 -14.4035 S 0 0 0 0 0 0 0 0 0 0 0 0 + 110.9638 30.3416 -12.6698 N 0 0 0 0 0 1 0 0 0 0 0 0 + 110.1318 32.0846 -14.0084 O 0 0 0 0 0 0 0 0 0 0 0 0 + 110.3406 30.6372 -15.5982 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3737 30.4889 -14.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6773 31.1906 -16.2924 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1499 30.1271 -14.3930 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5355 27.4843 -12.6468 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5313 25.8575 -11.4323 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3 1 3 0 0 0 0 + 4 2 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 24 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 23 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 18 2 0 0 0 0 + 16 17 1 0 0 0 0 + 19 16 2 0 0 0 0 + 20 22 1 0 0 0 0 + 20 15 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 12 2 0 0 0 0 + 23 8 1 0 0 0 0 + 24 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 30 0 0 1 0 0 0 0 0999 V2000 + 106.4694 28.8137 -17.0997 N 0 0 0 0 0 1 0 0 0 0 0 0 + 105.7719 29.2047 -15.8380 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.7429 30.1245 -16.0639 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5165 30.0022 -15.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6138 30.4013 -15.4416 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6793 28.9634 -14.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5148 28.6793 -13.6440 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4605 27.6483 -12.8353 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4330 27.2351 -12.0913 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8521 26.0317 -11.6367 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1265 25.7995 -11.9786 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1743 24.9017 -11.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5207 25.0921 -11.9043 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5277 24.2344 -11.4806 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2812 23.0637 -10.9591 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5582 21.8105 -11.0376 S 0 0 1 0 0 0 0 0 0 0 0 0 + 106.8550 20.8527 -12.2204 N 0 0 0 0 0 2 0 0 0 0 0 0 + 108.5451 22.3326 -12.0411 O 0 0 0 0 0 1 0 0 0 0 0 0 + 107.2772 20.6377 -10.9696 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8233 22.8384 -10.5048 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4449 21.6071 -9.9566 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4356 21.3859 -9.0918 F 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2988 21.6263 -9.7235 F 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0250 20.5679 -10.0261 F 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9312 23.8114 -10.8087 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4133 26.7434 -12.7444 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2632 28.3597 -14.5424 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 27 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 26 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 25 1 0 0 0 0 + 13 12 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 20 1 0 0 0 0 + 16 18 1 6 0 0 0 + 16 19 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 19 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 22 1 0 0 0 0 + 24 21 1 0 0 0 0 + 25 20 2 0 0 0 0 + 26 11 1 0 0 0 0 + 27 6 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 29 0 0 0 0 0 0 0 0999 V2000 + 112.3048 29.7147 -16.1225 C 0 0 0 0 0 1 0 0 0 0 0 0 + 111.4586 29.5558 -17.0291 N 0 0 0 0 0 0 0 0 0 0 0 0 + 110.8461 29.3733 -17.6523 C 0 0 0 0 0 1 0 0 0 0 0 0 + 110.3960 29.4607 -16.3693 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.6278 28.6496 -15.7551 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.1688 28.7743 -13.9066 N 0 0 0 0 0 2 0 0 0 0 0 0 + 109.4803 29.3217 -13.5401 S 0 0 1 0 0 0 0 0 0 0 0 0 + 109.6029 30.7465 -14.2243 O 0 0 0 0 0 0 0 0 0 0 0 0 + 110.2148 28.2011 -12.7511 O 0 0 0 0 0 1 0 0 0 0 0 0 + 107.8113 28.8969 -13.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3734 27.8507 -12.7148 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9479 27.5083 -12.8408 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.0855 28.4788 -13.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6766 28.2520 -12.9905 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5689 28.9850 -13.3391 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4666 28.3341 -12.7854 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9314 27.1568 -12.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1647 26.2088 -11.5223 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6073 25.0499 -10.9753 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1637 24.3345 -11.0032 S 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6612 22.9681 -10.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4305 22.0605 -9.5877 N 0 0 0 0 0 1 0 0 0 0 0 0 + 101.3559 23.1157 -9.6974 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7112 24.2123 -10.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.5683 24.5471 -9.8429 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2878 27.1299 -12.3700 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5537 29.6622 -13.5233 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9312 29.8933 -13.7168 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 4 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 9 1 0 0 0 0 + 7 8 2 6 0 0 0 + 7 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 26 1 0 0 0 0 + 15 14 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 24 1 0 0 0 0 + 20 19 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 23 2 0 0 0 0 + 21 22 1 0 0 0 0 + 24 25 2 0 0 0 0 + 24 23 1 0 0 0 0 + 26 17 1 0 0 0 0 + 27 13 2 0 0 0 0 + 28 27 1 0 0 0 0 + 28 10 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 24 0 0 0 0 0 0 0 0999 V2000 + 110.0675 28.9634 -16.7659 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.9381 30.3731 -16.3813 N 0 0 0 0 0 2 0 0 0 0 0 0 + 109.8936 30.6839 -14.6911 S 0 0 0 0 0 0 0 0 0 0 0 0 + 109.7288 32.0878 -14.7206 O 0 0 0 0 0 0 0 0 0 0 0 0 + 110.8646 29.8781 -14.1369 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.2965 29.9468 -14.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.2396 28.7679 -13.6226 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9558 28.2427 -13.3634 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.8183 29.0376 -13.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5068 28.5513 -13.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2114 29.1160 -13.3315 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3619 28.3001 -12.8384 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9884 27.1515 -12.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4571 25.9947 -12.0632 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.5988 25.5029 -11.5141 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.6571 25.5840 -11.4644 S 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5001 23.5953 -10.3414 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3646 22.5648 -9.8902 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.1215 24.0725 -10.1847 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.9976 24.7808 -10.5248 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.2578 25.7267 -9.5662 O 0 0 0 0 0 15 0 0 0 0 0 0 + 104.3215 27.2940 -12.8938 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0217 30.3507 -14.0437 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.2160 30.7787 -14.4579 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 5 2 0 0 0 0 + 4 3 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 22 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 20 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 18 2 0 0 0 0 + 20 19 1 0 0 0 0 + 22 13 1 0 0 0 0 + 23 9 2 0 0 0 0 + 24 6 2 0 0 0 0 + 24 23 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 40 44 0 0 1 0 0 0 0 0999 V2000 + 113.1152 23.8166 -12.9212 C 0 0 0 0 0 1 0 0 0 0 0 0 + 112.0928 23.9774 -13.9822 N 0 0 0 0 0 0 0 0 0 0 0 0 + 112.6840 24.5043 -14.7771 C 0 0 0 0 0 1 0 0 0 0 0 0 + 110.9535 24.2091 -13.3835 C 0 0 1 0 0 3 0 0 0 0 0 0 + 110.2978 23.6099 -12.4240 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.1323 24.1356 -12.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.6816 25.0579 -13.1737 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.6257 26.0668 -13.3237 C 0 0 2 0 0 3 0 0 0 0 0 0 + 110.7169 25.4971 -13.7238 N 0 0 0 0 0 2 0 0 0 0 0 0 + 109.4892 27.5936 -13.0801 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.7231 28.3518 -12.4864 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.8473 29.0719 -12.1281 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6296 28.4355 -12.6130 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5267 27.8181 -12.3038 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.3874 27.9420 -12.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8947 28.9948 -13.7424 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2911 29.4409 -15.0883 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.2923 29.5835 -16.1913 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.4549 29.8059 -16.2734 C 0 0 0 0 0 15 0 0 0 0 0 0 + 106.7451 29.9914 -14.6311 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.2295 29.2798 -13.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0752 27.5171 -12.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6771 26.3994 -12.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2039 26.5616 -11.8524 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4381 25.6436 -11.6818 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8407 27.7365 -12.2104 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.8655 28.3267 -12.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8105 29.3929 -13.4136 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4848 25.2847 -11.8065 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.5557 24.8041 -12.3975 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.2891 24.0474 -11.2152 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3641 23.5580 -10.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3937 22.3103 -9.9335 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2499 21.7702 -9.7347 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3811 22.4097 -9.9107 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2886 23.6813 -10.5174 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2739 24.2472 -10.9395 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3211 22.9954 -11.0885 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4281 22.9618 -11.0958 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.1798 23.3151 -11.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 2 1 1 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 40 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 1 0 0 0 + 8 10 1 0 0 0 0 + 9 4 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 15 22 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 21 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 13 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 24 1 0 0 0 0 + 23 29 1 0 0 0 0 + 24 25 2 0 0 0 0 + 26 24 1 0 0 0 0 + 27 22 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 27 2 0 0 0 0 + 29 30 1 6 0 0 0 + 29 37 1 0 0 0 0 + 30 31 1 0 0 0 0 + 31 38 1 0 0 0 0 + 31 32 1 0 0 0 0 + 32 33 1 0 0 0 0 + 33 34 2 0 0 0 0 + 35 34 1 0 0 0 0 + 36 35 2 0 0 0 0 + 37 32 2 0 0 0 0 + 37 36 1 0 0 0 0 + 39 38 1 0 0 0 0 + 40 39 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 39 41 0 0 1 0 0 0 0 0999 V2000 + 108.5738 22.5394 -12.5469 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.7206 22.6945 -11.4655 N 0 0 0 0 0 0 0 0 0 0 0 0 + 109.8214 22.1046 -11.0374 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.8478 24.1798 -11.2785 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.8382 24.8739 -12.5140 N 0 0 0 0 0 1 0 0 0 0 0 0 + 108.6163 26.1462 -12.6786 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.5019 26.2354 -12.3742 C 0 0 0 0 0 15 0 0 0 0 0 0 + 108.8510 25.6841 -10.5044 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.7306 24.8462 -10.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.4388 24.4589 -8.8660 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0704 24.5819 -8.5144 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2905 23.6892 -9.3614 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.9460 24.1530 -9.3233 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4445 25.2088 -10.0471 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2722 24.9860 -10.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9386 23.6705 -10.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9468 22.7900 -10.6970 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0415 21.4448 -10.3502 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0631 20.9055 -9.8100 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0343 21.7903 -9.2596 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0366 23.1561 -9.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4643 25.9416 -11.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8040 26.8746 -12.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6052 27.7301 -12.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5731 28.8053 -13.0541 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5671 27.1511 -11.8615 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0002 26.0933 -11.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4145 25.5591 -10.1875 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0707 27.1644 -12.8371 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.1124 26.5730 -12.9774 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2742 27.8254 -12.7503 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8168 28.3157 -13.8102 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.2969 29.2560 -14.5963 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3905 29.2282 -16.0754 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.3902 28.6502 -16.2520 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7273 28.0265 -15.1914 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.4769 28.0172 -13.8537 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5033 28.0515 -12.4653 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.6078 27.3935 -13.2097 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 9 1 0 0 0 0 + 6 5 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 21 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 21 13 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 27 1 0 0 0 0 + 22 15 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 23 1 0 0 0 0 + 24 26 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 2 0 0 0 0 + 29 23 1 6 0 0 0 + 30 29 1 0 0 0 0 + 30 31 1 0 0 0 0 + 31 38 1 0 0 0 0 + 32 33 1 1 0 0 0 + 32 31 1 0 0 0 0 + 34 33 1 0 0 0 0 + 35 34 2 0 0 0 0 + 35 36 1 0 0 0 0 + 36 37 2 0 0 0 0 + 37 32 1 0 0 0 0 + 37 29 1 0 0 0 0 + 39 6 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 40 49 0 0 1 0 0 0 0 0999 V2000 + 108.0890 25.0175 -9.3214 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.0804 24.2951 -10.5835 N 0 0 2 0 0 4 0 0 0 0 0 0 + 109.2113 23.2327 -9.3989 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.9447 23.6699 -11.0667 C 0 0 2 0 0 0 0 0 0 0 0 0 + 109.4039 24.7439 -11.0948 N 0 0 1 0 0 0 0 0 0 0 0 0 + 110.0318 24.6329 -12.2275 C 0 0 1 0 0 3 0 0 0 0 0 0 + 110.3001 23.5791 -13.0395 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.7941 21.9768 -12.4305 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.9695 22.8580 -11.6394 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.2123 22.0472 -12.4606 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5627 23.8730 -13.8818 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.7313 25.2028 -13.9076 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.0242 26.3660 -13.8698 N 0 0 0 0 0 4 0 0 0 0 0 0 + 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102.1560 29.5173 -12.7281 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9207 27.2862 -12.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3732 26.2408 -11.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9867 25.0436 -11.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2460 24.7709 -10.9591 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5250 23.7780 -10.2500 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2805 23.1301 -10.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0823 21.8565 -9.3277 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8904 21.4377 -9.1019 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8087 22.3359 -9.4559 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0624 23.5491 -10.0765 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3111 24.0006 -10.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7147 23.0645 -9.4673 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6745 22.4501 -10.3307 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.8599 22.0622 -10.3180 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.8682 21.8858 -11.2532 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.3597 23.1213 -11.8369 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.9198 23.1322 -12.8643 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.3768 24.3342 -13.4690 C 0 0 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26.3794 -15.7823 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4102 26.9800 -15.1360 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8590 27.2064 -14.0251 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 2 0 0 0 0 + 7 2 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 17 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 16 11 2 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 21 31 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 31 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 30 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 1 0 0 0 0 + 30 29 1 0 0 0 0 + 32 24 1 0 0 0 0 + 33 34 1 0 0 0 0 + 33 32 1 0 0 0 0 + 34 35 1 0 0 0 0 + 36 35 1 0 0 0 0 + 36 37 1 0 0 0 0 + 38 6 1 0 0 0 0 + 38 37 2 0 0 0 0 + 39 40 1 1 0 0 0 + 39 38 1 0 0 0 0 + 41 40 1 0 0 0 0 + 42 41 2 0 0 0 0 + 42 43 1 0 0 0 0 + 44 43 1 6 0 0 0 + 44 39 1 0 0 0 0 + 44 36 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 30 0 0 1 0 0 0 0 0999 V2000 + 105.2566 24.0856 -8.7318 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.0379 24.4947 -9.5530 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7496 25.7239 -10.0967 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6387 25.4846 -11.0174 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.1282 26.5365 -11.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7762 27.4212 -12.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1724 27.4182 -12.8774 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7402 26.1988 -13.2891 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1570 26.1807 -13.6199 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8361 27.4332 -13.5747 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2006 28.5866 -13.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8230 29.7991 -13.4626 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.9565 29.8677 -13.9266 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.6430 30.9681 -14.3292 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.9464 31.1883 -14.3242 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.8866 28.5188 -13.0457 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7991 28.4938 -12.9826 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0076 29.5138 -13.5726 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5724 28.1222 -12.4976 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.6604 26.9531 -11.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.7142 26.2813 -11.5636 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1287 24.3504 -10.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0395 23.7134 -10.6673 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8051 22.5701 -9.8126 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6304 21.8012 -9.4949 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7854 22.3010 -9.3418 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9972 23.6399 -9.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 22 1 0 0 0 0 + 4 3 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 16 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 13 1 0 0 0 0 + 16 7 1 0 0 0 0 + 17 6 1 0 0 0 0 + 17 19 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 5 1 0 0 0 0 + 20 21 2 0 0 0 0 + 22 27 1 0 0 0 0 + 23 22 2 0 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104.8126 25.1948 -12.0763 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6736 24.5424 -11.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9590 23.2098 -10.9182 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1647 22.5964 -11.1726 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.3420 21.2388 -10.7827 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.4391 20.7263 -9.8083 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1623 21.2465 -9.7552 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8797 22.5361 -10.2831 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4859 25.0490 -11.3103 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2400 26.2625 -11.8329 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 25 2 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 25 1 0 0 0 0 + 6 5 1 0 0 0 0 + 6 16 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 10 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 24 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 23 1 0 0 0 0 + 19 18 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 23 22 2 0 0 0 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END +$$$$ + + OpenBabel12012221253D + + 26 29 0 0 1 0 0 0 0 0999 V2000 + 105.7543 22.1315 -11.4103 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3491 22.1461 -10.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1684 20.9172 -9.9169 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9878 20.7260 -9.2780 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0221 21.7781 -9.2395 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2695 23.0636 -9.8060 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3563 23.1144 -10.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3196 24.4033 -11.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5552 24.8249 -11.8041 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5435 26.0039 -12.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6450 26.3900 -13.2055 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8157 27.6589 -13.6373 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5924 28.2723 -13.9288 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1850 29.5858 -14.2682 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.0812 30.1997 -14.9596 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1180 31.1515 -15.8869 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7828 31.5398 -15.9440 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6227 30.9707 -15.3858 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1225 30.2257 -14.4242 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.3152 26.8046 -12.4689 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1073 27.9802 -13.0288 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7929 28.1877 -12.8832 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2304 27.1610 -12.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.4685 27.2686 -11.7332 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2013 26.3030 -11.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2932 25.0609 -11.3451 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 2 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 6 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 14 1 0 0 0 0 + 20 10 1 0 0 0 0 + 20 25 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 25 2 0 0 0 0 + 23 24 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 8 2 0 0 0 0 +M END +$$$$ + + 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0 0 0 0 0 3 0 0 0 0 0 0 + 103.1871 27.4851 -12.4688 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5775 28.5622 -13.0078 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2604 28.3853 -12.7613 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0180 27.1889 -12.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.4043 26.5788 -11.3331 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2587 26.5881 -11.9319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6315 25.3649 -11.4367 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 2 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 19 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 18 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 24 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 24 2 0 0 0 0 + 22 23 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 8 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 106.3487 31.3334 -17.3800 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.8018 31.4596 -15.9901 S 0 0 2 0 0 0 0 0 0 0 0 0 + 107.5958 31.5189 -16.8698 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.8165 32.0810 -15.4646 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0847 30.3768 -14.7903 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.0124 29.5706 -14.3098 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.6577 28.5607 -13.5068 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3534 28.2633 -13.2476 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.9879 26.9521 -13.1325 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7054 26.5624 -12.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7375 25.4023 -11.9119 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5365 24.9621 -11.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6896 23.6052 -10.7254 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7932 22.8997 -11.0882 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.1303 21.6219 -10.5434 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2646 20.9943 -9.7199 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0533 21.5953 -9.5025 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7690 22.9004 -10.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2900 23.4953 -9.6898 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4177 25.5709 -11.4192 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3556 26.7587 -12.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3182 27.5882 -12.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.6445 27.5748 -11.7900 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8212 28.5776 -13.1346 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1289 28.2613 -13.3238 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4365 27.2566 -12.6659 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6221 29.2454 -13.4847 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9127 30.3880 -14.1658 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 3 1 0 0 0 0 + 2 4 2 6 0 0 0 + 3 2 1 0 0 0 0 + 5 2 1 1 0 0 0 + 5 6 1 0 0 0 0 + 5 28 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 6 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 18 1 0 0 0 0 + 14 13 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 2 0 0 0 0 + 20 12 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 22 23 1 0 0 0 0 + 24 22 1 0 0 0 0 + 25 24 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 10 1 0 0 0 0 + 26 21 1 0 0 0 0 + 27 8 1 0 0 0 0 + 28 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0 0 + 102.9109 28.0099 -12.7032 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0878 29.0118 -13.0793 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8684 28.6332 -12.6978 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8817 27.3975 -12.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.4686 26.4610 -11.2615 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1849 26.9767 -12.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7568 25.7783 -11.7595 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 2 2 0 0 0 0 + 8 24 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 18 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 12 2 0 0 0 0 + 18 23 1 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 23 21 2 0 0 0 0 + 23 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 19 21 0 0 0 0 0 0 0 0999 V2000 + 103.8648 30.1898 -13.9559 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6524 29.1998 -13.5751 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2389 28.0036 -12.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0823 26.9933 -12.8202 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5932 25.7559 -12.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6613 24.7608 -11.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.9357 24.9501 -12.5759 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.0142 24.0767 -12.3896 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.8044 22.9279 -11.7266 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4889 22.5836 -11.3755 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.4688 23.5583 -11.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9426 22.9555 -10.9790 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4023 25.6077 -11.8965 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5111 26.6011 -12.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1622 26.7056 -11.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0456 25.5848 -10.9353 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8109 27.9358 -12.4770 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8465 28.5994 -12.9013 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8959 27.7906 -12.6455 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 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0 0 0 0 0 0 0 0 + 101.1925 28.2373 -12.6725 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4857 28.5210 -12.9968 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1824 27.4812 -12.5705 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5535 27.2490 -12.7069 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2756 28.2583 -13.3530 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.9473 29.3749 -13.9718 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2597 29.9208 -14.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.4050 30.3956 -14.1520 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.4428 30.8666 -14.9956 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.0595 31.1778 -16.1075 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8056 30.7496 -16.6082 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2495 29.8662 -15.9489 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0546 26.0910 -12.1674 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1722 25.2743 -11.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7716 24.1283 -10.6241 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6166 23.1773 -11.7328 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0556 23.4103 -11.1828 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1812 22.7219 -10.1231 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9633 22.7853 -9.3550 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.8659 23.2360 -10.7955 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.8637 25.4722 -11.3189 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3647 26.5399 -11.9367 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 24 2 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 24 1 0 0 0 0 + 6 5 1 0 0 0 0 + 6 15 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 8 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 9 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 23 2 0 0 0 0 + 16 17 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 22 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 17 1 1 0 0 0 + 22 21 1 0 0 0 0 + 24 23 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 27 0 0 1 0 0 0 0 0999 V2000 + 99.3412 26.3174 -11.3934 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9550 26.9897 -11.9485 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1781 28.2546 -12.5349 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4734 28.4621 -12.6993 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0871 27.3086 -12.2872 N 0 0 0 0 0 0 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0 0 0 + 106.5639 30.1830 -14.5458 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.7560 30.5616 -14.1175 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.6718 31.3483 -14.7675 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.3193 31.6767 -15.9506 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.2448 31.1223 -16.5901 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5668 30.1811 -15.9914 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3016 26.2407 -12.4679 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.4095 25.3483 -11.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9146 24.1310 -11.0266 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.3438 23.2396 -11.5305 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0418 21.9795 -10.7298 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0263 21.3816 -10.1699 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8061 21.9853 -10.2395 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7282 23.2190 -10.8731 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1747 25.6193 -11.5470 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6662 26.7395 -12.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 24 2 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 24 1 0 0 0 0 + 6 5 1 0 0 0 0 + 6 15 2 0 0 0 0 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0 + 106.0678 30.1947 -16.5185 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6461 29.9104 -15.3901 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5516 27.6583 -12.6695 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0831 28.8839 -13.0354 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7437 28.7774 -12.9651 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4009 27.5867 -12.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.7107 27.1268 -11.8857 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5550 26.8498 -12.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7859 25.6334 -11.6745 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 20 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 8 2 0 0 0 0 + 14 5 1 0 0 0 0 + 14 19 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 19 2 0 0 0 0 + 17 18 1 0 0 0 0 + 19 20 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 20 22 0 0 0 0 0 0 0 0999 V2000 + 104.6008 23.6976 -11.3814 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.1845 24.8094 -11.7901 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4218 25.8570 -12.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2586 27.0610 -12.3413 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5464 28.1897 -12.7245 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1208 29.3761 -13.0590 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5683 29.5814 -13.1022 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1175 29.6891 -14.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3054 30.8857 -14.8887 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.7781 31.0977 -16.1444 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.1134 30.0030 -16.9219 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.0121 28.7650 -16.4720 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5385 28.5668 -15.2437 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1602 28.1382 -12.7961 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2930 29.1159 -13.1651 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0923 28.5926 -12.9113 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1596 27.3559 -12.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8753 26.3061 -11.4305 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4791 27.0039 -12.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1438 25.8450 -11.9729 N 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3 0 0 0 0 0 0 + 108.2479 31.2931 -16.4367 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.1338 30.7838 -16.9865 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3409 30.0724 -16.2198 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3656 27.7943 -12.7157 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6745 28.8122 -13.2273 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3830 28.5238 -12.9925 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2415 27.3891 -12.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.7372 26.5821 -11.4560 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5393 26.8907 -12.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0102 25.7560 -11.4816 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 20 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 14 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 8 2 0 0 0 0 + 14 19 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 19 2 0 0 0 0 + 17 18 1 0 0 0 0 + 19 20 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 25 0 0 0 0 0 0 0 0999 V2000 + 107.1632 23.6184 -8.8202 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.4359 23.5360 -10.0056 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6868 24.6259 -10.5010 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3968 24.5659 -11.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8412 23.7982 -12.5092 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6365 25.8134 -12.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3343 26.9898 -12.6839 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5694 28.1529 -12.8948 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9721 29.4523 -13.2854 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2772 29.9457 -13.2036 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0821 29.9490 -14.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6613 28.7494 -14.8925 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.3211 28.7326 -16.0775 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.4443 29.9408 -16.6293 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.0266 31.0855 -16.0804 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3493 31.0378 -14.9537 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1978 28.0093 -12.8282 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2124 28.9260 -13.1672 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1260 28.3758 -12.7589 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3021 27.1776 -12.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0715 26.0747 -11.3050 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6369 26.9070 -12.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3880 25.8520 -11.8130 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 4 1 0 0 0 0 + 6 23 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 17 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 11 2 0 0 0 0 + 17 22 1 0 0 0 0 + 18 17 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 20 2 0 0 0 0 + 22 23 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 23 0 0 0 0 0 0 0 0999 V2000 + 104.5779 24.3574 -9.4926 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6256 24.4012 -10.8017 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6919 23.8609 -11.5764 O 0 0 0 0 0 1 0 0 0 0 0 0 + 104.1263 25.5906 -11.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1012 26.6736 -11.8534 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5877 27.8246 -12.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3208 28.9889 -12.7438 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6647 29.1982 -12.6328 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4096 29.1751 -13.8312 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5892 30.2421 -14.5814 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.3404 30.1858 -15.7308 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.8529 28.9650 -16.1171 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.7020 27.8373 -15.4526 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.9260 27.9334 -14.4148 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2140 27.9258 -12.6498 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4967 28.9756 -13.1836 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2557 28.6742 -12.9238 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1205 27.4293 -12.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.6052 26.6654 -11.4769 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3649 26.9197 -12.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8486 25.7057 -11.6992 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 2 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 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0 0 0 + 108.3737 28.3547 -15.9482 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.8307 28.5626 -14.6723 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.2778 27.2264 -12.1563 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5587 25.9577 -11.8943 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4053 24.8284 -11.4768 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1405 24.0666 -12.5846 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1502 23.5054 -11.7508 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2894 25.8342 -11.7985 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5419 26.8915 -12.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 21 2 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 21 1 0 0 0 0 + 6 15 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 9 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 20 2 0 0 0 0 + 16 17 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 17 1 0 0 0 0 + 21 20 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 23 0 0 0 0 0 0 0 0999 V2000 + 105.7970 24.4792 -9.7792 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.7334 24.2144 -10.6740 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.3788 23.2482 -11.8533 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.2850 25.4122 -11.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2453 26.2189 -12.2347 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.7703 27.4667 -12.6683 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5816 28.4946 -13.1670 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.2277 29.6600 -13.8352 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5223 30.1433 -14.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5872 30.7235 -14.0516 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.6635 31.2462 -14.6585 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.5323 31.4448 -15.8039 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.4347 30.9368 -16.5585 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5928 29.9684 -15.9763 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4176 27.6758 -12.6526 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7425 28.7240 -13.1323 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4476 28.4637 -12.8514 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2883 27.2620 -12.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.7473 26.4643 -11.5586 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5581 26.7289 -12.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0172 25.6058 -11.4679 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 2 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 15 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 8 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 9 1 0 0 0 0 + 15 20 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 20 2 0 0 0 0 + 18 19 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 4 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 20 22 0 0 0 0 0 0 0 0999 V2000 + 104.7081 23.1916 -11.1277 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.5159 24.3774 -10.2350 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.1163 25.3879 -11.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1065 26.1822 -12.0424 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.6705 27.3716 -12.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5288 28.3605 -13.0512 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1769 29.4753 -13.8406 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4954 29.8909 -14.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.4947 30.5129 -14.0344 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.6306 30.9491 -14.7038 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.4688 31.1645 -15.8742 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.3736 30.6131 -16.5804 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6526 29.6684 -15.8913 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.3094 27.6000 -12.6326 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6753 28.6525 -13.1807 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3772 28.4484 -12.9197 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1671 27.2858 -12.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.6220 26.5559 -11.4455 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4317 26.7143 -12.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8642 25.5893 -11.3704 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 8 1 0 0 0 0 + 14 5 1 0 0 0 0 + 14 19 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 19 2 0 0 0 0 + 17 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 19 21 0 0 0 0 0 0 0 0999 V2000 + 103.9773 23.9457 -10.5719 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.6596 25.1376 -11.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7423 25.8459 -12.1165 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.4235 27.0696 -12.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3893 27.8909 -13.1444 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1883 29.2404 -13.6391 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4830 29.5641 -14.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.4182 30.2060 -13.7289 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.5748 30.6316 -14.4189 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.4806 30.7242 -15.7286 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5349 30.2185 -16.3691 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7220 29.3158 -15.6915 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1121 27.5163 -12.6070 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5959 28.6871 -13.0795 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2833 28.6078 -12.8496 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9495 27.4197 -12.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.3306 26.8347 -11.4951 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1430 26.7138 -12.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4374 25.5064 -11.4579 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 13 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 7 2 0 0 0 0 + 13 18 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 18 2 0 0 0 0 + 16 17 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 2 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 26 29 0 0 0 0 0 0 0 0999 V2000 + 99.1939 25.1395 -10.3887 N 0 0 0 0 0 0 0 0 0 0 0 0 + 99.7738 25.7324 -11.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5167 26.2347 -11.6442 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6668 26.7369 -12.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6474 27.9528 -12.5994 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8821 28.3158 -12.9513 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6389 27.2867 -12.6906 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0539 27.1962 -12.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8644 28.2966 -12.9592 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4025 29.5425 -12.9724 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7385 30.0068 -14.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.9486 30.6729 -14.6974 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.0335 31.1522 -15.8501 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.0275 31.0406 -16.7018 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.6735 30.6990 -16.1839 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5978 30.0650 -15.3094 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.6065 25.9411 -12.7495 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.7253 24.8911 -12.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4662 23.6349 -11.8733 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8670 23.4248 -12.3189 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5214 22.2129 -12.1591 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8500 21.2331 -11.5809 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.6594 21.3655 -11.1675 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.9509 22.5992 -11.3077 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4972 25.0611 -11.9053 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9208 26.2596 -12.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 3 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 26 1 0 0 0 0 + 8 17 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 11 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 25 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 24 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 22 2 0 0 0 0 + 22 23 1 0 0 0 0 + 24 23 2 0 0 0 0 + 26 4 2 0 0 0 0 + 26 25 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 33 0 0 1 0 0 0 0 0999 V2000 + 103.1747 21.1203 -9.2125 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.0312 22.1153 -9.7341 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3457 21.9670 -9.9730 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2281 23.2142 -9.9699 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.9766 24.3305 -10.5047 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3445 24.8380 -11.5097 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.6118 26.3393 -11.5532 S 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7424 27.1871 -12.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4942 28.4084 -12.9298 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5253 28.9860 -13.3233 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5429 28.1211 -13.0519 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8843 28.3133 -13.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2836 29.6052 -13.7532 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6037 30.1328 -13.4746 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3647 30.5556 -14.5557 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.1287 29.6214 -15.3353 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.0043 30.1614 -16.2801 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.1510 31.6472 -16.0997 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.1510 32.3988 -15.7655 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3382 31.7876 -15.0693 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7501 27.3210 -12.8618 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.1396 25.9786 -12.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0027 24.7959 -12.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6254 23.7282 -11.7167 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4622 22.6421 -11.5479 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.8338 22.6482 -12.2491 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.1965 23.7604 -12.8577 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.2893 24.7768 -12.9257 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9055 25.9105 -12.2532 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0902 26.9779 -12.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 2 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 30 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 21 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 15 14 1 6 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 15 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 29 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 2 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 2 0 0 0 0 + 28 27 1 0 0 0 0 + 28 23 2 0 0 0 0 + 30 8 2 0 0 0 0 + 30 29 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 28 0 0 0 0 0 0 0 0999 V2000 + 106.4561 29.5795 -15.7540 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.8684 30.4250 -15.3625 S 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2303 29.2721 -14.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8791 29.2141 -13.8918 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6297 28.1925 -13.0922 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7941 27.4542 -13.0507 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9750 26.1167 -12.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9208 25.3764 -11.9874 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6423 26.0235 -11.7081 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.8943 25.1034 -10.8521 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8457 25.1701 -11.2424 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.9171 24.3046 -10.4862 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.1403 23.7336 -9.2879 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.1874 23.6588 -8.9657 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0858 24.3222 -9.7671 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.2375 25.6171 -12.5544 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2598 26.3787 -13.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5385 25.5943 -13.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7335 24.3593 -12.8378 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.0061 23.8301 -12.7902 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.0628 24.3590 -13.3549 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.8946 25.5259 -13.8259 C 0 0 0 0 0 3 0 0 0 0 0 0 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27.2503 -12.6282 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7551 27.0702 -12.8491 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4193 28.2221 -13.2656 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0036 29.3739 -13.7953 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4063 29.9523 -14.3016 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.1366 30.8349 -13.6154 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.2257 31.6539 -14.1375 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.3190 31.5617 -15.4365 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9887 30.6225 -15.9700 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2899 29.7292 -15.1730 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.2812 25.8303 -12.5769 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.4003 24.8852 -11.8645 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0814 23.6003 -11.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3780 23.2586 -11.9617 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.0662 22.0528 -11.6260 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3691 21.1085 -10.8868 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.0431 21.3410 -10.6334 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.3852 22.5782 -10.9649 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1780 25.0913 -11.6005 N 0 0 0 0 0 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0 0 + 105.3568 27.6962 -13.5644 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.8522 28.9186 -13.7451 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9400 29.7897 -14.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6667 30.0528 -15.7168 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.6886 30.6815 -16.5162 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.7325 31.2852 -15.7168 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.8036 31.0223 -14.6906 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0071 30.2851 -14.0237 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.4683 25.4158 -12.6114 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.7024 24.2793 -11.9681 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5645 23.0544 -11.7512 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0374 21.9942 -11.1211 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.7770 20.8195 -11.0274 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.0387 20.7125 -11.6361 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5884 21.7724 -12.1443 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8979 22.9739 -12.1777 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4640 24.3787 -11.6467 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8272 25.5706 -11.9673 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 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0 0 0 0 0 0 0 0 + 102.4040 25.2040 -11.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4869 25.7631 -11.6205 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1581 26.8221 -12.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8925 27.5712 -13.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3625 27.2186 -13.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9430 27.0412 -14.6532 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.1681 26.7395 -14.8062 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5325 27.5470 -15.8029 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.4941 27.7816 -16.3775 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.9376 29.3810 -16.5566 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.7289 29.8264 -15.5871 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.1943 29.7804 -14.1289 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.3239 29.5365 -13.1329 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.7868 29.7297 -11.8019 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.6458 28.8303 -10.7468 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.6152 28.1560 -10.7738 N 0 0 1 0 0 0 0 0 0 0 0 0 + 107.3865 28.2524 -10.4668 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3590 28.2726 -11.4629 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1897 27.0051 -12.2872 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.4938 26.4500 -12.5254 C 0 0 1 0 0 0 0 0 0 0 0 0 + 107.3272 25.0885 -11.5300 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9464 24.0467 -12.4155 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.9166 23.5734 -11.4551 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.2319 22.7441 -11.2171 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.8284 22.1624 -11.9393 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.0885 22.2603 -13.2310 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.1206 23.7576 -13.8943 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.1282 24.6020 -14.1666 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7525 24.7234 -13.7344 N 0 0 2 0 0 0 0 0 0 0 0 0 + 107.7423 26.0069 -13.8780 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.6733 27.4934 -12.1750 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.3852 28.6902 -13.8281 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1261 29.0041 -13.4738 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3329 28.2470 -12.7283 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8372 27.0904 -12.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 4 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 1 0 0 0 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27.3130 -13.5120 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.4269 28.2830 -14.4037 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.4080 29.0226 -13.8795 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5282 28.5214 -12.8942 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8886 27.3721 -12.3296 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.2128 27.0761 -12.4229 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.5019 26.3618 -11.3222 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3505 25.5690 -11.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0654 24.2944 -10.3243 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7565 24.0651 -9.9572 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.7709 24.9227 -10.2242 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.0337 26.0320 -11.0777 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3144 26.2766 -11.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2134 27.5214 -12.4635 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.0920 28.9456 -12.8491 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9782 29.9061 -12.5695 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.1990 29.4403 -12.9114 N 0 0 1 0 0 0 0 0 0 0 0 0 + 108.9193 30.5137 -13.1476 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.3512 30.4491 -13.0024 C 0 0 0 0 0 2 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28.3140 -11.8017 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 16 1 0 0 0 0 + 3 4 1 1 0 0 0 + 3 2 1 0 0 0 0 + 3 8 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 6 1 1 0 0 0 + 7 15 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 6 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 10 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 6 0 0 0 + 16 39 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 20 1 1 0 0 0 + 19 18 1 0 0 0 0 + 19 40 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 1 0 0 0 0 + 26 27 1 0 0 0 0 + 28 27 1 6 0 0 0 + 28 1 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 30 1 0 0 0 0 + 29 39 1 0 0 0 0 + 30 37 1 0 0 0 0 + 31 30 1 0 0 0 0 + 32 31 1 0 0 0 0 + 32 33 1 0 0 0 0 + 33 34 1 0 0 0 0 + 34 35 1 0 0 0 0 + 36 35 2 0 0 0 0 + 37 38 1 0 0 0 0 + 37 36 1 0 0 0 0 + 39 40 1 0 0 0 0 + 39 38 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 53 63 0 0 1 0 0 0 0 0999 V2000 + 114.1311 24.2966 -13.1454 O 0 0 0 0 0 0 0 0 0 0 0 0 + 113.3794 24.9461 -13.8352 C 0 0 0 0 0 0 0 0 0 0 0 0 + 112.6438 24.4827 -13.4471 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.6479 24.5448 -12.0686 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.4442 24.8692 -12.7843 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.8292 25.8939 -13.5905 N 0 0 2 0 0 0 0 0 0 0 0 0 + 110.4172 26.3516 -14.5027 C 0 0 2 0 0 3 0 0 0 0 0 0 + 111.6126 26.7132 -15.0057 C 0 0 0 0 0 3 0 0 0 0 0 0 + 112.9389 26.2435 -14.7812 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.2999 26.9445 -15.2492 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.3406 27.3313 -14.3230 C 0 0 1 0 0 0 0 0 0 0 0 0 + 108.9404 28.4985 -14.1479 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.4030 29.3810 -12.9574 N 0 0 1 0 0 0 0 0 0 0 0 0 + 109.3285 30.4249 -12.3571 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.1585 30.3194 -11.3232 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.0771 29.2192 -10.6970 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.3938 28.2935 -10.0915 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.3084 27.4368 -9.5253 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.7172 26.3588 -9.5805 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.7054 25.9487 -10.3755 C 0 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27.5426 -16.2137 O 0 0 0 0 0 0 0 0 0 0 0 0 + 112.2340 26.8697 -15.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 + 112.7544 25.7954 -14.6640 C 0 0 0 0 0 3 0 0 0 0 0 0 + 111.9881 25.1099 -13.6285 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.5949 25.2343 -13.3071 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.9183 26.2481 -14.0532 N 0 0 2 0 0 0 0 0 0 0 0 0 + 110.4528 26.8536 -13.2007 C 0 0 1 0 0 3 0 0 0 0 0 0 + 111.6074 27.7901 -13.2270 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.2050 28.0266 -14.4171 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.4998 27.6876 -12.9636 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.1850 27.5221 -14.2684 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.7411 28.5360 -15.0323 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.6712 29.5928 -14.3276 N 0 0 1 0 0 0 0 0 0 0 0 0 + 109.5354 30.5203 -14.7697 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.7362 30.4254 -13.9910 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.0320 30.6302 -12.6212 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.3830 29.8427 -11.9179 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.6016 29.0752 -10.9912 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.7492 28.1370 -10.5050 C 0 0 0 0 0 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102.7233 18.1222 -10.0837 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.3345 19.3706 -10.7456 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.2456 21.0007 -11.4947 O 0 0 0 0 0 15 0 0 0 0 0 0 + 102.4582 19.4384 -9.8716 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7222 19.5702 -9.6553 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8743 19.5161 -8.8367 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0487 20.5590 -8.9320 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0507 19.8599 -8.0609 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6811 21.6736 -9.9594 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7925 22.5712 -10.1980 S 0 0 0 0 0 1 0 0 0 0 0 0 + 104.8225 23.1907 -11.2135 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2193 21.9334 -9.9780 O 0 0 0 0 0 1 0 0 0 0 0 0 + 102.5173 23.3025 -9.7707 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8735 23.8041 -10.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7835 23.3610 -9.9812 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.9042 24.2991 -10.3698 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2189 25.2927 -10.9251 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4250 25.4610 -11.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2469 24.6817 -11.1173 C 0 0 1 0 0 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25.5157 -11.7050 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3641 26.6124 -12.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0208 27.5119 -13.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4518 27.5602 -13.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9380 28.8056 -13.3398 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.1670 29.3088 -13.3637 C 0 0 1 0 0 0 0 0 0 0 0 0 + 107.3367 29.8343 -14.4449 O 0 0 0 0 0 1 0 0 0 0 0 0 + 107.3618 30.1268 -11.8626 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3828 29.2655 -10.8066 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.7631 29.2144 -9.8330 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.3463 28.4745 -9.5679 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.2783 27.1859 -10.2162 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.1449 26.3006 -9.1904 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.2301 24.9205 -9.3868 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4263 24.7353 -10.4538 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.0305 24.3215 -12.1878 N 0 0 1 0 0 0 0 0 0 0 0 0 + 107.0951 24.0555 -12.9517 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0952 25.3613 -12.7919 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4088 26.4838 -13.1087 C 0 0 0 0 0 0 0 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2 1 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 40 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 24 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 12 1 6 0 0 0 + 11 10 1 0 0 0 0 + 11 35 1 0 0 0 0 + 11 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 16 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 6 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 26 1 6 0 0 0 + 25 35 1 0 0 0 0 + 25 24 1 0 0 0 0 + 25 36 1 0 0 0 0 + 27 28 1 6 0 0 0 + 27 26 1 0 0 0 0 + 27 34 1 0 0 0 0 + 29 30 1 0 0 0 0 + 29 28 1 0 0 0 0 + 30 31 1 0 0 0 0 + 31 32 1 0 0 0 0 + 32 33 1 0 0 0 0 + 34 33 1 1 0 0 0 + 34 35 1 0 0 0 0 + 36 21 1 0 0 0 0 + 37 38 2 0 0 0 0 + 37 8 1 0 0 0 0 + 38 39 1 0 0 0 0 + 39 40 1 0 0 0 0 + 40 41 2 0 0 0 0 + 41 5 1 0 0 0 0 + 41 42 1 0 0 0 0 + 42 2 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 42 49 0 0 1 0 0 0 0 0999 V2000 + 103.0574 22.9416 -10.0874 O 0 0 0 0 0 1 0 0 0 0 0 0 + 102.0537 23.7831 -10.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8268 23.4153 -9.9682 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.8076 24.2719 -10.1909 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.9906 25.4340 -11.0052 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2541 25.7729 -11.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2615 24.8977 -11.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3785 25.3735 -11.6379 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1300 26.6614 -12.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0326 27.5369 -12.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5028 27.2615 -12.8504 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.1932 26.4104 -12.2150 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4995 26.2168 -12.0858 C 0 0 1 0 0 0 0 0 0 0 0 0 + 107.9366 26.1832 -11.1947 O 0 0 0 0 0 1 0 0 0 0 0 0 + 107.4716 25.1245 -12.9269 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.6799 24.8033 -12.7601 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.3120 23.0218 -13.0391 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.2540 23.2767 -13.7916 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.1231 24.4483 -14.8959 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.5822 24.6452 -15.3154 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.1187 25.8109 -15.8080 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.2650 26.8145 -15.2328 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.4413 27.9237 -15.8215 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0868 27.6009 -16.2216 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2998 27.3989 -15.2096 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2145 28.0914 -14.0163 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.5604 28.1994 -13.6151 C 0 0 1 0 0 0 0 0 0 0 0 0 + 107.4617 29.3913 -12.7286 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.4555 29.1446 -12.1713 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.9758 30.0385 -13.0983 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.1591 30.3931 -13.8962 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.1809 29.2238 -14.0791 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.9355 29.4260 -12.3195 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.8818 29.4013 -11.5136 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.2311 28.3505 -12.0995 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.1084 28.0639 -12.1006 N 0 0 2 0 0 0 0 0 0 0 0 0 + 108.2357 27.2554 -12.6909 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.4114 28.6252 -15.1237 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5672 28.7134 -13.2268 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2739 28.9820 -13.1035 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3812 28.0886 -12.6143 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8156 26.8865 -12.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 2 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 42 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 6 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 1 0 0 0 + 15 16 1 0 0 0 0 + 15 13 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 21 22 2 0 0 0 0 + 23 22 1 0 0 0 0 + 23 38 1 0 0 0 0 + 24 23 1 0 0 0 0 + 24 25 1 0 0 0 0 + 26 25 1 6 0 0 0 + 26 27 1 0 0 0 0 + 26 11 1 0 0 0 0 + 27 38 1 6 0 0 0 + 27 28 1 0 0 0 0 + 27 37 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 30 1 6 0 0 0 + 29 36 1 0 0 0 0 + 31 30 1 0 0 0 0 + 32 31 1 0 0 0 0 + 32 33 1 0 0 0 0 + 33 34 1 0 0 0 0 + 35 34 1 0 0 0 0 + 36 35 1 6 0 0 0 + 37 36 1 0 0 0 0 + 37 13 1 0 0 0 0 + 39 40 1 0 0 0 0 + 39 10 2 0 0 0 0 + 40 41 2 0 0 0 0 + 41 42 1 0 0 0 0 + 42 6 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 25 0 0 0 0 0 0 0 0999 V2000 + 99.3828 24.4264 -9.9294 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2265 25.1577 -10.4980 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4935 24.6716 -10.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5772 25.2752 -11.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5792 26.5308 -12.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5390 27.2798 -12.2616 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7318 28.3978 -12.9622 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9521 28.8208 -13.3463 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8692 28.1410 -12.9696 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2301 28.7364 -12.9525 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8196 29.5215 -13.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2471 29.7385 -13.8508 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.9924 30.4713 -14.7459 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.4489 30.8525 -15.7822 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.0284 30.5377 -16.0077 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.1913 30.0282 -14.9774 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8030 26.8614 -12.4093 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5756 24.3912 -11.0034 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1973 23.4470 -10.0993 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.9680 23.4476 -9.9145 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1093 22.7293 -9.2873 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.7906 23.1488 -9.2472 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 22 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 3 20 1 0 0 0 0 + 4 18 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 17 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 11 2 0 0 0 0 + 17 5 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 106.8648 20.6170 -9.6994 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.6171 21.8388 -8.8546 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7114 22.6911 -9.3786 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7123 23.4588 -8.9452 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7280 23.8015 -9.9754 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9325 24.8642 -10.7554 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7870 25.3806 -11.1630 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.6945 26.5674 -11.9887 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.5218 27.1705 -12.1050 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6149 28.3508 -12.7947 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6908 28.7700 -13.3564 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7273 28.1146 -13.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9083 28.6623 -13.8161 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.2090 29.6231 -14.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5354 30.3084 -15.3560 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1220 30.8867 -16.7347 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4257 31.2520 -16.8544 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1268 30.5894 -16.2674 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.3473 30.7430 -16.6608 O 0 0 0 0 0 0 0 0 0 0 0 0 + 109.0025 29.2968 -16.8989 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.6029 29.6967 -15.2693 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8137 27.0292 -12.5122 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8162 24.5011 -10.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4534 24.5502 -10.6096 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.8241 23.4836 -9.9314 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4202 22.4045 -9.6201 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8731 22.3098 -9.6329 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4522 23.4355 -10.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 6 0 0 0 + 7 23 1 0 0 0 0 + 8 9 1 1 0 0 0 + 8 7 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 22 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 6 0 0 0 + 18 21 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 14 2 0 0 0 0 + 22 8 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 28 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 2 0 0 0 0 + 27 26 1 0 0 0 0 + 28 5 1 0 0 0 0 + 28 27 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 26 29 0 0 1 0 0 0 0 0999 V2000 + 103.7669 18.6186 -8.8859 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.7912 19.6541 -8.8844 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9592 20.8455 -9.5468 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7409 22.0002 -9.0325 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4818 23.1252 -9.8284 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3482 24.0902 -10.4632 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5399 24.8466 -11.2884 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.2434 25.9496 -12.1412 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.1713 25.8786 -13.2244 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.4423 27.5886 -12.9628 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.6164 28.2279 -13.4353 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7005 27.6982 -13.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6459 28.4463 -13.6733 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.9819 29.4690 -14.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3158 30.0780 -15.3367 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.8441 30.7802 -16.4826 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5200 31.0718 -16.6666 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1231 30.5425 -15.9566 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5218 29.5549 -15.2363 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7749 26.6325 -12.5158 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5068 24.4819 -10.9048 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4823 25.1425 -11.2903 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.3058 24.3154 -11.1890 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.1790 23.6818 -10.3328 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2596 23.1370 -9.7205 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4650 23.4894 -10.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 21 1 0 0 0 0 + 7 6 1 1 0 0 0 + 8 9 1 6 0 0 0 + 8 7 1 0 0 0 0 + 9 20 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 20 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 14 1 0 0 0 0 + 20 8 1 0 0 0 0 + 21 26 2 0 0 0 0 + 22 23 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 2 0 0 0 0 + 26 5 1 0 0 0 0 + 26 25 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 101.6605 20.1316 -9.4439 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.3478 20.8552 -10.4167 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5345 21.6979 -10.1148 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.8342 22.8873 -9.5058 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6756 23.7682 -9.9812 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3661 24.7516 -10.7632 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4366 25.3555 -11.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5162 26.5061 -12.1204 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.3083 27.2258 -12.3299 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5919 28.2796 -13.0821 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7128 28.6751 -13.4614 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7040 28.0267 -13.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9337 28.5327 -13.6315 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3511 29.5390 -14.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6506 30.2787 -15.0371 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3423 30.9574 -16.2192 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6817 31.1247 -16.3677 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.4255 30.6145 -15.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.7684 30.8963 -15.7726 O 0 0 0 0 0 0 0 0 0 0 0 0 + 109.6074 29.8460 -15.2710 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.8246 29.6987 -14.6263 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6646 26.9173 -12.4741 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5561 24.6669 -10.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9368 24.6042 -10.7265 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.7648 23.7170 -10.1166 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.1213 22.9560 -9.2147 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8813 22.7791 -9.0755 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0965 23.6323 -9.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 28 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 7 23 1 0 0 0 0 + 8 7 1 1 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 22 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 21 1 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 14 1 0 0 0 0 + 22 8 1 0 0 0 0 + 23 28 1 0 0 0 0 + 24 23 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 2 0 0 0 0 + 26 27 1 0 0 0 0 + 28 27 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 26 29 0 0 1 0 0 0 0 0999 V2000 + 102.6076 19.2309 -9.1175 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.8519 20.4399 -8.8589 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5574 21.3555 -9.5922 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1264 22.5166 -9.4656 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7164 23.5542 -10.2346 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0053 24.6144 -10.6842 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7908 25.4148 -11.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3697 26.6313 -12.0280 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.0766 27.0064 -11.9609 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8338 28.1981 -12.5436 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7208 28.9681 -13.1065 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9676 28.5297 -13.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9339 29.3935 -13.6543 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3352 29.2368 -13.7168 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0220 28.2500 -13.0401 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.3904 28.2383 -12.9110 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.1816 29.1268 -13.6494 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5154 30.1619 -14.3003 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1100 30.1783 -14.3990 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3017 27.3664 -12.5972 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0571 24.7550 -11.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2515 24.9308 -12.1600 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2228 23.9634 -12.1758 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.0516 22.8366 -11.5239 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.9716 22.6146 -10.7067 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0007 23.5629 -10.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 1 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 12 20 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 19 14 2 0 0 0 0 + 20 8 1 0 0 0 0 + 21 7 1 0 0 0 0 + 21 26 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 25 1 0 0 0 0 + 26 25 2 0 0 0 0 + 26 5 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 34 0 0 1 0 0 0 0 0999 V2000 + 109.2942 29.8530 -14.7031 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.5271 30.6426 -15.4145 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2494 30.3035 -15.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4108 30.8868 -16.1157 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.0018 30.7319 -16.0052 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.4535 30.0352 -14.8774 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.2792 29.2364 -14.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8314 28.2300 -13.3592 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5422 27.7992 -12.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5125 28.5782 -13.1994 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3408 28.2140 -12.7060 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.2112 27.0965 -11.9775 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3061 26.3262 -11.8091 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2826 25.0940 -11.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2408 24.1946 -10.7347 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6731 24.1453 -11.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5604 25.0265 -10.7404 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8892 24.9792 -11.1949 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.2122 23.8923 -12.2453 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3232 22.9414 -12.3487 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.0647 23.0871 -11.9473 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8057 23.1887 -9.8602 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.4899 23.2905 -9.6595 N 0 0 1 0 0 0 0 0 0 0 0 0 + 100.4980 22.6575 -9.1168 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.2826 23.2312 -9.1547 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.9915 24.2365 -10.0299 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.8675 24.6553 -10.7865 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0804 24.6559 -10.2484 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.4739 26.6006 -12.3419 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6720 29.4131 -14.3682 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 30 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 29 2 0 0 0 0 + 10 9 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 28 1 0 0 0 0 + 15 22 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 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30.9286 -16.1739 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5824 30.4814 -16.1881 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.8540 29.9690 -14.9975 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4411 26.4939 -12.5562 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7994 24.0419 -10.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3462 24.2293 -10.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6138 25.1564 -10.9599 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.2391 25.4784 -10.6819 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.6761 24.4245 -9.9029 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.3651 23.4152 -9.3478 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6583 23.3161 -9.6564 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3922 23.0545 -9.7643 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6171 22.8710 -10.0967 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4529 21.8661 -9.8396 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5082 21.7087 -10.6459 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 28 1 0 0 0 0 + 2 1 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 26 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 18 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 17 2 0 0 0 0 + 10 9 1 0 0 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0 0 0 0 0 0 0 + 101.6402 28.0051 -12.6658 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5721 26.8912 -11.9592 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7222 26.2258 -11.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8290 24.9373 -10.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8620 24.1180 -10.8613 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5539 23.0721 -9.9681 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3569 23.0126 -9.7448 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6007 22.2540 -9.0683 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2616 22.6366 -8.9567 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.8252 24.0155 -9.3185 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5516 24.7386 -9.9915 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7161 24.1104 -10.5497 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.8946 26.6944 -12.1482 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 8 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 7 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 24 2 0 0 0 0 + 11 10 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 15 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0 0 + 103.3086 24.2265 -11.1194 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8733 23.2011 -10.2787 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6049 23.3260 -10.0188 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7494 22.7612 -9.2377 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.5432 23.3907 -9.0119 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.2985 24.7433 -9.5439 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.1048 25.2810 -10.3022 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1876 24.5738 -10.7141 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6467 26.6801 -12.4847 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1000 29.3411 -14.3286 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 24 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 23 2 0 0 0 0 + 10 9 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 1 0 0 0 + 14 15 1 0 0 0 0 + 14 22 2 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 21 1 0 0 0 0 + 22 17 1 0 0 0 0 + 23 13 1 0 0 0 0 + 24 7 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 30 0 0 1 0 0 0 0 0999 V2000 + 107.5971 30.0707 -13.7794 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.3460 29.3832 -13.5797 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9804 28.6841 -12.7587 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.6305 27.8841 -12.9900 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.4673 26.6149 -12.7757 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.5335 25.7436 -13.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4035 24.5350 -13.3567 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6485 23.9802 -13.2415 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.4665 24.9940 -13.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.9027 24.9706 -13.0932 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.8031 26.0957 -13.1574 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0318 26.1269 -12.5988 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.7432 25.2387 -11.4696 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.9906 24.3007 -11.8224 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0885 23.7662 -10.8014 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6705 23.2634 -9.8863 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9376 23.6669 -9.7557 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.7118 22.8948 -9.2961 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7114 21.7350 -9.4524 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1474 25.0363 -10.3581 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.8698 26.6123 -9.8088 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0245 27.2211 -12.3812 C 0 0 2 0 0 3 0 0 0 0 0 0 + 100.7628 27.3668 -11.9942 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.3183 28.3960 -12.4265 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3353 29.2344 -12.9561 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3684 28.4072 -12.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6025 28.7496 -13.0920 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 1 1 0 0 0 + 5 6 1 6 0 0 0 + 5 12 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 2 0 0 0 0 + 9 11 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 6 1 0 0 0 0 + 12 22 1 0 0 0 0 + 12 13 1 1 0 0 0 + 13 14 1 6 0 0 0 + 13 20 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 6 0 0 0 + 19 18 2 0 0 0 0 + 20 21 1 1 0 0 0 + 20 17 1 0 0 0 0 + 22 23 1 6 0 0 0 + 24 23 1 0 0 0 0 + 25 26 2 0 0 0 0 + 25 24 1 0 0 0 0 + 26 22 1 0 0 0 0 + 27 4 1 0 0 0 0 + 27 26 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 29 0 0 1 0 0 0 0 0999 V2000 + 109.8001 26.6513 -13.6993 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.8851 26.9972 -13.3189 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.2200 28.3430 -13.5527 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7431 28.0438 -13.7400 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1387 27.6339 -12.6302 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.6249 27.2352 -12.8077 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1826 26.0955 -12.8309 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1134 25.0801 -13.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7161 24.2390 -13.5268 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0865 26.6124 -11.3916 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.4999 25.4260 -10.9636 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3091 24.7055 -10.0676 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.4727 23.7865 -9.4324 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.2940 22.7716 -9.7584 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.7061 23.5187 -10.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5993 23.6211 -11.5097 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.8559 24.0981 -12.1771 O 0 0 0 0 0 1 0 0 0 0 0 0 + 102.6654 24.9060 -11.2844 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2329 24.7848 -10.8873 C 0 0 1 0 0 0 0 0 0 0 0 0 + 101.9746 27.5218 -12.0386 C 0 0 1 0 0 3 0 0 0 0 0 0 + 100.5814 27.8051 -11.8996 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4584 28.6904 -12.6630 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5764 29.1064 -13.2456 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4674 28.2691 -12.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7137 28.3240 -12.9301 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.9035 26.9269 -11.5483 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.1072 26.2780 -12.2156 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 27 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 26 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 3 0 0 0 0 + 11 19 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 11 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 15 1 0 0 0 0 + 19 12 1 1 0 0 0 + 20 21 1 0 0 0 0 + 20 10 1 1 0 0 0 + 22 21 2 0 0 0 0 + 23 24 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 20 1 0 0 0 0 + 25 24 1 0 0 0 0 + 25 6 2 0 0 0 0 + 27 26 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 33 37 0 0 0 0 0 0 0 0999 V2000 + 104.2680 22.2393 -9.4411 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.9370 22.8632 -9.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9884 24.0826 -10.5075 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8424 24.6856 -10.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8169 25.9355 -11.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1173 26.3826 -12.1413 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2162 27.5708 -12.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4825 28.0462 -13.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7108 27.4911 -12.8536 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5775 28.4522 -13.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.9723 28.5756 -13.0411 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.6959 29.5795 -13.7439 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.0166 30.4405 -14.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.7718 31.5751 -15.2795 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.2570 31.3496 -16.6294 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.1146 31.2939 -17.3947 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.4410 31.0228 -18.7207 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.2850 29.7432 -18.8670 N 0 0 0 0 0 0 0 0 0 0 0 0 + 109.8444 29.5349 -20.0736 C 0 0 0 0 0 1 0 0 0 0 0 0 + 110.4322 30.0486 -17.9502 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.1094 30.2781 -16.6121 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6778 30.4511 -14.5866 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9607 29.4624 -13.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6414 29.1798 -13.8116 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.9852 28.3051 -13.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9805 29.3868 -13.6303 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8240 27.7640 -12.5772 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.7401 26.5691 -11.9103 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6345 24.1553 -10.4428 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6047 22.9166 -9.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.3290 22.4137 -9.1516 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.7873 22.2480 -9.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8549 21.0814 -8.7324 O 0 0 0 0 0 1 0 0 0 0 0 0 + 2 32 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 29 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 22 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 21 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 18 20 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 10 2 0 0 0 0 + 24 8 1 0 0 0 0 + 25 7 1 0 0 0 0 + 25 27 1 0 0 0 0 + 26 25 2 0 0 0 0 + 27 28 1 0 0 0 0 + 28 5 2 0 0 0 0 + 29 30 1 0 0 0 0 + 30 32 2 0 0 0 0 + 30 31 1 0 0 0 0 + 32 33 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 27 0 0 1 0 0 0 0 0999 V2000 + 102.7838 23.4371 -10.5306 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9947 24.0039 -10.9642 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8854 23.6283 -11.5614 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.1937 24.4016 -11.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.6135 24.3308 -11.9658 S 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2735 25.5350 -11.3047 S 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4481 24.9555 -11.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6458 25.1396 -10.9106 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8796 25.1271 -11.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9010 24.6617 -10.1690 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.9932 23.0250 -9.8782 C 0 0 0 0 0 15 0 0 0 0 0 0 + 106.9606 23.3772 -12.1687 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6878 24.5681 -12.6148 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.5787 25.2095 -12.2890 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.5655 26.2702 -12.8038 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9313 27.2537 -13.4562 S 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4723 27.2498 -13.1218 O 0 0 0 0 0 1 0 0 0 0 0 0 + 105.4110 26.8753 -14.7352 O 0 0 0 0 0 1 0 0 0 0 0 0 + 105.0318 28.8240 -13.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1651 29.5071 -13.7009 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1884 30.6653 -13.7377 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4587 30.9364 -13.7137 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8847 30.4941 -13.4930 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5387 29.2835 -13.8704 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.4736 28.5329 -14.3359 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.2036 28.9225 -15.0456 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7829 27.5258 -13.6481 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 2 1 0 0 0 0 + 7 8 2 0 0 0 0 + 9 8 2 0 0 0 0 + 9 10 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 1 0 0 0 + 14 9 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 16 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 16 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 25 1 1 0 0 0 + 24 19 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 27 2 0 0 0 0 + 26 25 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 27 0 0 1 0 0 0 0 0999 V2000 + 109.3804 29.0970 -13.6406 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.2508 29.8356 -13.8965 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0594 29.3277 -13.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1536 28.0673 -13.0117 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.0030 27.3032 -12.7038 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.7481 27.8304 -12.9072 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5819 27.0796 -12.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2157 27.4365 -12.2992 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6183 26.4198 -11.6485 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6781 25.4078 -11.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5687 24.3309 -10.5189 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.5458 23.6152 -10.1890 C 0 0 2 0 0 3 0 0 0 0 0 0 + 100.2162 23.4402 -10.4442 S 0 0 1 0 0 3 0 0 0 0 0 0 + 100.8551 21.5907 -9.6450 C 0 0 2 0 0 3 0 0 0 0 0 0 + 100.7029 20.0113 -9.0916 S 0 0 0 0 0 1 0 0 0 0 0 0 + 100.3816 21.8372 -8.9961 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.7284 23.2172 -9.0094 C 0 0 1 0 0 0 0 0 0 0 0 0 + 100.1911 24.2160 -8.2147 O 0 0 0 0 0 1 0 0 0 0 0 0 + 103.8343 25.8864 -11.9541 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7087 29.0869 -13.5641 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4590 29.5700 -14.1090 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8378 30.1386 -13.5826 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9860 29.4251 -15.2560 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8416 29.8395 -13.8496 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 19 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 1 1 0 0 0 + 12 17 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 17 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 16 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 10 1 0 0 0 0 + 20 6 2 0 0 0 0 + 21 22 2 0 0 0 0 + 21 20 1 0 0 0 0 + 23 21 2 0 0 0 0 + 24 3 2 0 0 0 0 + 24 20 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 100.5024 23.4143 -9.5367 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7085 23.2979 -9.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5822 22.3481 -9.5036 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9060 22.6350 -9.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0482 21.4635 -9.3710 S 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0559 24.1796 -10.4113 S 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3463 24.4048 -10.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7598 25.3013 -11.1420 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1626 26.4887 -11.8756 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1455 27.3663 -12.0414 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3499 28.5319 -12.7889 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5907 28.8613 -13.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8690 29.6879 -14.2777 O 0 0 0 0 0 1 0 0 0 0 0 0 + 103.6369 28.1028 -12.8215 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9717 28.6813 -12.8659 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9367 28.0921 -12.7960 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3012 29.6826 -12.9104 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3927 26.8812 -12.2577 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 2 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 14 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 18 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 15 2 0 0 0 0 + 18 9 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 39 44 0 0 1 0 0 0 0 0999 V2000 + 113.6916 33.9495 -17.3646 C 0 0 0 0 0 1 0 0 0 0 0 0 + 113.9461 33.4652 -18.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 + 115.1520 34.2857 -18.2889 C 0 0 0 0 0 1 0 0 0 0 0 0 + 114.5284 32.2917 -17.8664 C 0 0 0 0 0 1 0 0 0 0 0 0 + 112.7728 33.3695 -18.2021 C 0 0 0 0 0 1 0 0 0 0 0 0 + 111.6683 32.8812 -17.4876 N 0 0 0 0 0 0 0 0 0 0 0 0 + 110.7212 33.6020 -17.1157 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.5299 32.9846 -16.3334 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.8552 31.7604 -16.3291 C 0 0 2 0 0 3 0 0 0 0 0 0 + 109.0677 31.0419 -15.4477 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7762 30.8015 -15.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0708 31.2729 -16.2919 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3391 29.9357 -14.4248 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.1233 29.4260 -13.4302 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3471 28.1556 -12.5687 S 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9020 28.6533 -13.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7735 28.0173 -12.9958 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5516 28.4127 -13.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2314 29.3163 -13.7937 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5269 27.5037 -12.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2735 27.8791 -12.6002 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2991 27.0759 -11.9614 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6400 25.8362 -11.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9273 24.7415 -10.8021 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8260 23.7960 -10.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0182 24.2783 -10.7575 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9438 25.4659 -11.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8843 26.2163 -12.1448 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2076 23.6378 -10.1031 C 0 0 2 0 0 0 0 0 0 0 0 0 + 103.9768 23.9039 -9.3399 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.0993 24.3558 -9.7714 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3988 24.0542 -10.7279 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.9468 22.2381 -9.6313 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7259 21.7648 -9.3629 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5936 22.4740 -9.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.5278 22.1005 -9.1721 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9961 29.5112 -14.2899 N 0 0 0 0 0 0 0 0 0 0 0 0 + 111.5014 31.7942 -15.9068 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.8153 31.5038 -17.2057 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 4 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 2 1 0 0 0 0 + 6 39 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 38 1 0 0 0 0 + 9 10 1 1 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 11 1 1 0 0 0 + 13 37 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 17 1 0 0 0 0 + 18 20 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 21 2 0 0 0 0 + 20 28 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 2 0 0 0 0 + 25 35 1 0 0 0 0 + 26 25 1 0 0 0 0 + 26 29 1 0 0 0 0 + 27 23 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 27 2 0 0 0 0 + 29 33 1 6 0 0 0 + 29 30 1 0 0 0 0 + 30 31 1 1 0 0 0 + 32 29 1 0 0 0 0 + 32 31 1 1 0 0 0 + 32 30 1 0 0 0 0 + 33 34 2 0 0 0 0 + 35 34 1 0 0 0 0 + 35 36 2 0 0 0 0 + 37 16 2 0 0 0 0 + 39 38 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 26 29 0 0 0 0 0 0 0 0999 V2000 + 105.6802 20.9250 -6.3033 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.1572 21.3429 -7.5809 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2604 20.6321 -8.3694 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1270 22.6144 -7.7100 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3380 23.3325 -8.8837 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8155 24.7388 -8.7740 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.0026 25.4475 -9.8181 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2963 25.0151 -11.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2613 25.9399 -12.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3989 26.2321 -12.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7383 25.6485 -13.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7587 26.2146 -13.8764 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.0591 25.3880 -14.0251 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.2116 24.2966 -13.3311 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.1911 23.7918 -12.8320 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.9442 24.4532 -12.6767 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.1432 27.2925 -13.7131 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8636 27.7548 -13.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3541 28.8387 -13.8877 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0695 28.9360 -13.5690 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3867 28.1489 -12.7643 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9642 27.0962 -12.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2318 26.1313 -11.5147 N 0 0 0 0 0 1 0 0 0 0 0 0 + 103.2541 26.8595 -12.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6131 23.8850 -10.9749 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6801 23.0121 -9.9172 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 2 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 25 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 11 16 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 18 1 0 0 0 0 + 17 10 1 0 0 0 0 + 18 24 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 22 2 0 0 0 0 + 24 9 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 5 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 35 0 0 1 0 0 0 0 0999 V2000 + 100.6309 26.3294 -11.1052 N 0 0 0 0 0 1 0 0 0 0 0 0 + 101.2127 27.1853 -11.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5582 28.2133 -12.5017 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2438 29.1025 -13.2690 C 0 0 0 0 0 3 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 0 + 105.7218 19.9504 -10.6154 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.7291 20.8358 -10.6802 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4611 20.2918 -12.1014 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2145 19.1364 -12.2613 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0022 18.5770 -11.4681 S 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6317 22.5224 -11.0864 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5444 23.7124 -11.9819 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5557 27.0363 -12.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 31 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 15 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 9 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 20 1 0 0 0 0 + 21 22 2 0 0 0 0 + 23 21 2 0 0 0 0 + 24 21 1 1 0 0 0 + 25 24 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 24 1 0 0 0 0 + 29 19 2 0 0 0 0 + 30 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25.0484 -11.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3053 26.1358 -12.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4131 26.5696 -13.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8165 26.1197 -13.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7340 26.8737 -13.9158 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.0087 26.4314 -14.1281 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.3554 25.1695 -13.6182 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.4292 24.3967 -13.0704 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1310 24.7565 -13.0742 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.0862 27.7284 -13.7100 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8061 28.0541 -13.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2593 29.1219 -13.8373 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9454 29.0692 -13.6759 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2455 28.2255 -12.8315 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8919 27.2099 -12.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2103 26.3495 -11.4168 N 0 0 0 0 0 1 0 0 0 0 0 0 + 103.2338 27.1038 -12.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3852 23.7237 -11.9017 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.1809 22.7188 -11.0463 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 4 2 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 5 2 1 0 0 0 0 + 5 1 1 1 0 0 0 + 6 27 1 6 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 17 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 19 1 0 0 0 0 + 18 11 1 0 0 0 0 + 19 25 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 22 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 25 10 1 0 0 0 0 + 25 23 2 0 0 0 0 + 26 9 1 0 0 0 0 + 26 27 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 32 36 0 0 1 0 0 0 0 0999 V2000 + 100.6545 26.1765 -11.5331 N 0 0 0 0 0 1 0 0 0 0 0 0 + 101.3612 27.1641 -12.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7695 28.2776 -12.5570 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5082 29.1635 -13.2809 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7638 29.1544 -13.5682 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3463 28.0918 -13.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6424 27.8707 -13.2421 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9311 26.6398 -12.7231 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3666 26.1823 -12.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7828 24.9922 -12.4653 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.1296 24.6278 -12.5451 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.0162 25.4897 -13.0993 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.6392 26.6736 -13.6306 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2971 26.9998 -13.4698 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7617 26.0974 -12.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7575 24.8755 -11.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5548 24.7439 -10.2069 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2413 23.5165 -9.6195 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3476 22.4359 -10.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4520 21.1876 -9.5978 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0794 20.0023 -10.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5319 19.8634 -11.0452 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2337 18.8172 -9.2803 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.6777 17.5742 -9.6197 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6739 16.6647 -8.4679 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2351 16.5641 -7.5094 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0857 17.5304 -7.3796 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.5508 16.9745 -7.9647 F 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5723 18.8765 -8.0327 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6499 22.4873 -11.4661 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7993 23.7035 -12.1850 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7250 27.0282 -12.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 32 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 15 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 9 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 21 1 1 0 0 0 + 23 29 1 0 0 0 0 + 24 23 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 1 6 0 0 0 + 29 27 1 0 0 0 0 + 30 19 2 0 0 0 0 + 31 30 1 0 0 0 0 + 31 16 2 0 0 0 0 + 32 15 1 0 0 0 0 + 32 2 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 101.8715 29.5987 -13.7405 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7506 28.5967 -13.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5627 28.0715 -12.5286 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.8036 26.8623 -11.9198 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8629 26.1319 -11.1975 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2990 24.9828 -10.5710 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6163 24.5715 -10.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1098 23.1104 -9.8802 S 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4228 22.0296 -10.4840 O 0 0 0 0 0 1 0 0 0 0 0 0 + 101.9124 23.3179 -8.4947 O 0 0 0 0 0 1 0 0 0 0 0 0 + 103.6377 22.8638 -10.3712 O 0 0 0 0 0 1 0 0 0 0 0 0 + 102.5431 25.2888 -11.4787 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1323 26.4800 -12.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7968 27.5491 -12.7557 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.0691 27.7617 -13.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5927 28.9326 -13.6619 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9996 28.7747 -13.7673 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.9210 29.6799 -14.3041 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.2488 29.3117 -14.4171 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.6681 28.0384 -13.9711 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.7550 27.1475 -13.4730 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4224 27.5010 -13.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2020 26.7735 -12.9913 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1411 25.6398 -12.4050 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3256 24.9078 -12.5112 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 14 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 11 8 1 0 0 0 0 + 12 7 2 0 0 0 0 + 13 4 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 1 0 0 0 + 14 13 1 0 0 0 0 + 15 23 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 18 1 6 0 0 0 + 17 16 1 0 0 0 0 + 17 22 1 0 0 0 0 + 19 18 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 24 1 0 0 0 0 + 25 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 25 0 0 1 0 0 0 0 0999 V2000 + 101.8822 29.4157 -13.3124 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6509 28.3526 -12.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4641 27.9302 -12.3136 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.5844 26.7253 -11.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.7048 26.0934 -11.1875 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9531 26.3380 -11.8387 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6222 27.3270 -12.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0159 27.2559 -12.6874 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0164 28.1223 -13.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0556 29.4263 -13.5915 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2564 29.9865 -14.0185 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.3972 29.2437 -14.0811 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.4183 27.9111 -13.6981 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1695 27.3856 -13.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9127 26.1478 -12.7482 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6198 26.0720 -12.4233 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.9490 25.0225 -11.7885 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3792 23.7629 -11.4471 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3760 23.1230 -10.8553 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3208 23.9572 -10.8254 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6228 25.1389 -11.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 7 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 0 0 0 0 + 6 21 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 16 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 9 1 0 0 0 0 + 14 15 2 0 0 0 0 + 16 15 1 1 0 0 0 + 16 17 1 0 0 0 0 + 17 21 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 21 20 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 32 35 0 0 1 0 0 0 0 0999 V2000 + 101.1241 27.5709 -10.1972 C 0 0 0 0 0 1 0 0 0 0 0 0 + 100.9936 26.1339 -11.2487 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.0990 26.0819 -11.9406 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.3809 25.9658 -11.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1475 25.0392 -11.0302 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3196 25.1564 -11.5391 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2924 24.3099 -10.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5945 24.4406 -9.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8903 25.6070 -8.5361 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5470 23.7146 -8.9433 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.2530 22.7766 -9.7177 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9459 22.6354 -11.1340 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.0183 23.4867 -11.7052 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1819 23.6498 -13.3096 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3261 26.2030 -12.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2847 26.6218 -13.1953 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9940 27.9088 -13.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9559 29.1936 -12.8001 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9451 29.6933 -13.3203 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.2157 28.9431 -12.9883 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.2176 29.0276 -13.8452 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.9882 29.8535 -14.9614 C 0 0 2 0 0 3 0 0 0 0 0 0 + 109.8375 29.9866 -15.8942 O 0 0 0 0 0 0 0 0 0 0 0 0 + 111.0561 29.2107 -15.7331 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.1646 29.3857 -16.6457 C 0 0 0 0 0 3 0 0 0 0 0 0 + 112.9958 28.8023 -17.1097 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.8677 30.7403 -14.7859 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7913 30.5469 -14.0828 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8898 28.5972 -13.5399 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8024 28.1119 -13.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7324 28.5797 -13.1168 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1064 26.7845 -12.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 2 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 10 2 0 0 0 0 + 8 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 13 7 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 6 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 17 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 1 6 0 0 0 + 21 20 2 0 0 0 0 + 22 23 1 1 0 0 0 + 22 27 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 24 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 2 0 0 0 0 + 27 28 1 0 0 0 0 + 28 19 1 0 0 0 0 + 29 17 1 0 0 0 0 + 29 30 1 0 0 0 0 + 30 32 1 0 0 0 0 + 31 30 2 0 0 0 0 + 32 15 2 0 0 0 0 + 32 4 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 16 18 0 0 1 0 0 0 0 0999 V2000 + 101.6181 25.2884 -10.9326 N 0 0 0 0 0 1 0 0 0 0 0 0 + 101.4118 26.3937 -11.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1990 27.0142 -11.8523 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4386 28.1245 -12.6015 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7621 28.2261 -12.8859 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2935 29.1694 -13.6632 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6367 29.0879 -13.6090 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.4305 28.0512 -13.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8909 28.1002 -13.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6661 26.9969 -12.9400 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.0373 26.9589 -13.2164 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.6736 28.1441 -13.6763 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.9609 29.2778 -13.7708 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5675 29.2808 -13.5744 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7705 27.0528 -12.4804 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4016 27.1293 -12.3390 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 16 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 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0 0 0 + 102.6245 26.0189 -11.7314 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0761 27.1675 -12.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 16 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 15 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 14 1 0 0 0 0 + 10 9 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 14 13 2 0 0 0 0 + 16 2 1 0 0 0 0 + 16 15 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 17 19 0 0 0 0 0 0 0 0999 V2000 + 106.3092 28.1751 -14.1569 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.9196 28.1747 -13.7584 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1993 29.2381 -14.1405 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9495 28.9069 -13.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8311 29.5463 -13.9709 N 0 0 0 0 0 1 0 0 0 0 0 0 + 102.9026 27.7157 -13.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0531 26.9116 -12.3352 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4239 25.7834 -11.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5772 24.9595 -10.8646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0269 23.7686 -10.2682 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1553 22.9660 -9.4922 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.8641 23.3938 -9.2340 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.4098 24.4874 -9.8659 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2089 25.2709 -10.6992 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8139 25.4666 -11.8125 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.7799 26.2119 -12.3588 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2457 27.2906 -12.9962 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 17 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 17 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 14 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 8 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 20 22 0 0 1 0 0 0 0 0999 V2000 + 100.8000 22.8499 -9.8590 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.3743 22.9889 -10.0790 S 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3433 22.2696 -9.4247 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4551 22.6193 -10.4564 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9925 24.4338 -10.7052 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1045 25.2973 -11.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7809 25.2559 -11.3137 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3847 26.4105 -11.8746 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4073 27.1538 -12.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3547 28.3521 -12.9550 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5957 28.8321 -13.2641 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7930 28.2059 -13.1434 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.0941 28.7029 -13.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2356 29.9679 -14.0648 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5760 30.5079 -14.3982 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5835 29.7368 -14.5722 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.4724 28.4171 -14.1387 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2709 27.9599 -13.6231 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7667 26.9769 -12.5339 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5293 26.4652 -12.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 2 0 0 0 0 + 4 2 2 0 0 0 0 + 5 2 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 20 1 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-10.2451 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.4180 23.4531 -11.1745 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6743 24.5611 -11.6824 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5479 27.2634 -12.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 16 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 16 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 10 1 0 0 0 0 + 16 9 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 16 18 0 0 1 0 0 0 0 0999 V2000 + 102.7424 29.3924 -13.9319 N 0 0 0 0 0 1 0 0 0 0 0 0 + 102.0689 28.5448 -13.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8030 28.5528 -12.8131 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6884 27.4825 -12.0536 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7394 26.7271 -11.9984 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9469 25.4985 -11.4292 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1827 24.9181 -11.5809 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1796 25.5622 -12.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4096 24.7876 -12.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4809 25.2479 -13.0196 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.6499 24.4613 -13.1522 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.8208 23.3951 -12.2331 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.6958 22.9349 -11.5540 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.5846 23.6194 -11.5830 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9597 26.7673 -12.8276 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7378 27.3762 -12.7086 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 16 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 14 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 8 2 0 0 0 0 + 16 15 1 6 0 0 0 + 16 5 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 16 18 0 0 1 0 0 0 0 0999 V2000 + 100.9419 25.5134 -11.1330 N 0 0 0 0 0 1 0 0 0 0 0 0 + 101.0811 26.6009 -11.9169 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1101 27.4604 -12.2235 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7730 28.4594 -12.8494 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1159 28.2675 -12.9263 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0108 29.0861 -13.4654 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2415 28.5796 -13.3680 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.6269 27.3343 -12.8874 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.9987 26.8390 -12.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3681 25.5616 -12.7194 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.6882 25.1103 -12.8373 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.6980 26.0819 -13.1319 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.3572 27.3393 -13.3547 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.0314 27.7381 -13.3650 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6198 26.5471 -12.4057 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3332 27.0359 -12.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 16 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 6 0 0 0 + 8 15 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 14 9 2 0 0 0 0 + 15 16 2 0 0 0 0 + 16 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 16 18 0 0 0 0 0 0 0 0999 V2000 + 102.8629 29.4039 -14.0268 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1806 28.5580 -13.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8859 28.5996 -12.9499 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.7556 27.5764 -12.1424 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8102 26.8105 -12.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8482 25.6075 -11.5816 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0488 24.9739 -11.5295 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1227 25.5125 -12.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2711 24.6113 -12.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4618 24.9589 -12.8398 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5720 24.0944 -12.9496 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5544 22.9610 -12.1274 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4102 22.6196 -11.4980 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.3319 23.4494 -11.5053 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0597 26.7349 -12.8290 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8425 27.3888 -12.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 16 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 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+ 102.5433 23.5709 -9.5577 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5455 26.1270 -12.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9038 25.9104 -12.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9527 26.1653 -11.2327 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.3529 25.8373 -11.9686 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.6447 25.4166 -13.0512 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.7666 25.4360 -13.6042 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.3186 25.5972 -13.5967 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8781 27.2627 -12.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 22 1 0 0 0 0 + 3 2 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 14 1 0 0 0 0 + 10 9 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 8 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 16 2 0 0 0 0 + 22 5 1 0 0 0 0 + 22 15 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + 105.9307 27.6885 -13.6247 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5395 28.7582 -14.0232 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2856 29.3105 -13.9202 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1469 28.6908 -13.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9540 29.3326 -13.5887 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0789 28.5072 -12.9498 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6585 27.4352 -12.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1054 26.4357 -11.5880 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9000 25.3770 -11.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3353 24.2332 -10.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9999 24.3310 -10.0005 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.3853 23.3535 -9.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.2162 23.4400 -8.7711 F 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0891 22.1608 -9.0519 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4778 22.1048 -9.3326 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0888 23.1636 -9.9364 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3516 23.0371 -10.2682 F 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2504 25.4048 -11.5394 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8150 26.4622 -12.2822 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9863 27.5056 -12.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4827 29.6932 -14.7046 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.8182 29.2989 -14.9880 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.6122 29.3724 -15.3439 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 20 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 16 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 9 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 7 2 0 0 0 0 + 20 19 1 0 0 0 0 + 23 22 1 0 0 0 0 + 23 21 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 20 21 0 0 1 0 0 0 0 0999 V2000 + 105.5334 27.7390 -13.6314 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0611 28.8206 -14.0083 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7723 29.2451 -13.9278 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7061 28.6170 -13.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4757 29.2362 -13.3756 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6806 28.3784 -12.6771 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3689 27.3430 -12.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8760 26.2858 -11.3630 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7902 25.2632 -11.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2083 24.1160 -10.3132 C 0 0 2 0 0 3 0 0 0 0 0 0 + 99.8777 23.9770 -9.7917 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.7127 22.8076 -9.1198 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0995 21.8312 -9.2251 S 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9773 23.0789 -9.9067 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0813 25.3113 -11.4623 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5575 26.4126 -12.2038 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6510 27.4071 -12.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9300 29.8036 -14.6796 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.3512 29.7292 -14.6315 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.0326 29.5981 -15.3669 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 17 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 9 1 1 0 0 0 + 10 14 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 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0 0 0 3 0 0 0 0 0 0 + 103.5722 26.3830 -12.2158 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6510 27.3731 -12.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9086 29.8293 -14.6361 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.9868 29.6103 -15.4018 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3303 29.7702 -14.6058 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 17 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 9 1 1 0 0 0 + 10 11 1 0 0 0 0 + 10 14 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 9 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 17 7 2 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + 105.5870 27.6465 -13.5147 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2135 28.7826 -13.8061 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9582 29.3021 -13.7208 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8223 28.6534 -13.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6106 29.3154 -13.4205 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7354 28.4532 -12.8280 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3410 27.3985 -12.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7790 26.3901 -11.4261 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6055 25.3686 -11.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0242 24.2641 -10.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.7071 24.1270 -9.7598 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.6422 22.9381 -9.0897 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8782 22.3329 -9.1541 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7054 23.1780 -9.8208 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9528 25.3728 -11.3506 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5202 26.4558 -12.0709 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6713 27.4547 -12.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1612 29.7406 -14.4251 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.5584 29.6136 -14.3223 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.2475 29.4108 -15.1614 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 17 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 14 2 0 0 0 0 + 10 11 1 0 0 0 0 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25.0780 -11.2410 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4084 25.9453 -11.9697 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8004 27.1489 -12.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5521 29.3939 -14.4044 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.4657 30.1370 -14.9531 C 0 0 0 0 0 15 0 0 0 0 0 0 + 107.4449 29.8439 -15.2009 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 17 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 14 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 9 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 7 2 0 0 0 0 + 17 16 1 0 0 0 0 + 20 18 3 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + 105.7649 27.8608 -13.7972 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3102 28.9533 -14.1555 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0659 29.4298 -14.0025 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9665 28.7561 -13.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7254 29.3510 -13.5782 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8904 28.4339 -12.9304 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.5621 27.4816 -12.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0874 26.4607 -11.5140 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9652 25.4633 -11.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4879 24.2872 -10.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2670 23.2872 -9.8990 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8155 22.1977 -9.2830 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4311 22.0578 -9.0937 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.6215 23.1841 -9.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.4667 23.1314 -8.7180 F 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1045 24.2349 -9.9711 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3186 25.5232 -11.5385 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8216 26.6176 -12.2976 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8875 27.5721 -12.6985 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2635 29.8741 -14.7905 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.6365 29.6069 -15.0281 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.3955 29.6485 -15.4216 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 19 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 16 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 14 13 2 0 0 0 0 + 14 15 1 0 0 0 0 + 16 14 1 0 0 0 0 + 17 9 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 7 2 0 0 0 0 + 19 18 1 0 0 0 0 + 22 21 1 0 0 0 0 + 22 20 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 26 0 0 0 0 0 0 0 0999 V2000 + 104.5550 21.5515 -7.6806 N 0 0 0 0 0 1 0 0 0 0 0 0 + 103.8828 20.9279 -9.0923 S 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9950 21.0973 -10.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1667 19.7698 -8.5551 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6884 22.0742 -9.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3664 21.8175 -9.1873 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4310 22.8427 -9.3409 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6808 24.0016 -10.0682 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0216 24.1539 -10.5094 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3281 25.3893 -11.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6700 25.6039 -11.7025 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0152 26.7163 -12.4172 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9695 27.5941 -12.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9428 28.8259 -13.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9526 29.5678 -14.0651 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.2395 29.1904 -14.2961 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.7424 28.1706 -13.9777 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0953 30.1452 -14.9949 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.5420 30.0106 -15.1310 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.1929 30.0959 -15.7261 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6633 29.2859 -13.5319 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9559 28.3233 -12.8385 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.7055 27.3891 -12.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3438 26.3018 -11.6340 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0026 23.2352 -10.1085 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 4 2 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 2 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 25 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 13 23 1 0 0 0 0 + 14 21 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 2 0 0 0 0 + 20 19 1 0 0 0 0 + 20 18 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 10 1 0 0 0 0 + 25 5 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 26 0 0 0 0 0 0 0 0999 V2000 + 105.8453 27.9279 -13.8618 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4397 29.0353 -14.1113 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1369 29.4591 -14.0666 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0599 28.8223 -13.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8225 29.3781 -13.6588 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0035 28.5305 -12.9625 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6313 27.4896 -12.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1569 26.4883 -11.5766 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0446 25.5053 -11.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5729 24.2921 -10.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2430 24.2497 -10.0169 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.7475 23.1652 -9.2812 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5639 22.0857 -9.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3866 20.8712 -8.4933 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.4568 20.0893 -8.5163 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3856 20.8009 -9.1975 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.9178 22.1306 -9.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4134 23.2574 -10.0846 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3514 25.5508 -11.6370 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8301 26.5986 -12.4219 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9328 27.5991 -12.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3655 30.0335 -14.6889 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.3755 29.8894 -15.4357 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.8149 29.9685 -14.5184 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 21 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 18 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 13 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 9 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 21 7 2 0 0 0 0 + 23 22 1 0 0 0 0 + 23 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 105.6598 27.7111 -13.7986 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2243 28.8283 -14.0812 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9354 29.2640 -13.9930 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8620 28.6323 -13.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6264 29.2420 -13.4707 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8339 28.3515 -12.7687 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.5053 27.3316 -12.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0306 26.2902 -11.4649 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9305 25.2762 -11.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4684 24.1072 -10.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2564 23.0694 -9.9756 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7860 21.9179 -9.3405 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3811 21.8831 -9.0185 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.6043 23.0236 -9.1038 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.1072 24.0589 -9.8672 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2306 25.3306 -11.5389 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7103 26.4062 -12.3153 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8120 27.4264 -12.6635 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1578 29.8597 -14.5940 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.2491 29.7186 -15.2396 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5933 29.7374 -14.5630 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 18 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 15 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 9 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 18 7 2 0 0 0 0 + 20 19 1 0 0 0 0 + 20 21 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + 97.5678 22.2635 -7.3941 C 0 0 0 0 0 1 0 0 0 0 0 0 + 98.5320 21.7953 -8.1745 O 0 0 0 0 0 0 0 0 0 0 0 0 + 99.1749 22.7416 -8.9671 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3489 22.2819 -9.5535 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1499 23.1498 -10.3316 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7790 24.4431 -10.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6221 25.3786 -11.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9157 25.0888 -11.5911 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7227 26.0122 -12.2757 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0874 27.2206 -12.6401 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4861 28.3816 -13.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8106 28.6949 -13.5152 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3534 29.6015 -14.3672 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.7144 30.3417 -15.0958 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8080 29.8361 -14.2489 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.7527 30.3995 -14.9108 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6455 30.1655 -15.4214 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.4172 29.1413 -13.5916 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4284 28.4739 -12.9984 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7770 27.3249 -12.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0103 26.5084 -11.6637 N 0 0 0 0 0 0 0 0 0 0 0 0 + 99.5007 24.8877 -10.0101 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.7245 24.0570 -9.1788 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 22 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 20 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 11 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 7 2 0 0 0 0 + 22 23 2 0 0 0 0 + 23 3 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 35 0 0 1 0 0 0 0 0999 V2000 + 111.9085 24.2243 -14.6215 C 0 0 0 0 0 1 0 0 0 0 0 0 + 110.8607 24.4998 -13.7162 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.2485 25.7960 -13.0272 N 0 0 0 0 0 0 0 0 0 0 0 0 + 109.2996 25.9914 -14.1167 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.1176 26.8842 -13.7219 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.9563 27.5916 -12.4734 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.8475 28.6506 -12.7019 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.4279 29.6637 -13.6587 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3161 30.4105 -13.5124 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0842 29.8596 -14.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6439 30.4368 -15.0381 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4352 28.9762 -13.3724 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.2149 28.5192 -13.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4455 29.3318 -13.5600 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3239 28.8873 -13.0969 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4206 27.6514 -12.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4990 26.9473 -11.9838 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7482 25.8086 -11.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7997 24.9848 -10.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.6474 25.5423 -10.6087 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.5797 24.8106 -9.9655 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.7287 23.7370 -9.2879 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.9841 23.2546 -9.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0467 22.1004 -8.5591 O 0 0 0 0 0 1 0 0 0 0 0 0 + 100.9952 23.8701 -10.0114 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9573 25.2108 -11.7166 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7792 25.8939 -12.7705 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5854 27.3475 -12.8984 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.1110 26.1422 -12.6279 C 0 0 2 0 0 3 0 0 0 0 0 0 + 109.1926 25.2123 -12.4652 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 1 1 0 0 0 + 4 30 1 0 0 0 0 + 5 29 1 0 0 0 0 + 5 6 1 1 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 12 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 28 1 0 0 0 0 + 14 13 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 25 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 23 22 1 0 0 0 0 + 23 24 1 0 0 0 0 + 25 23 2 0 0 0 0 + 26 18 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 27 1 6 0 0 0 + 28 16 1 0 0 0 0 + 29 6 1 1 0 0 0 + 29 30 1 0 0 0 0 + 30 3 1 1 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 30 0 0 1 0 0 0 0 0999 V2000 + 110.2691 31.8358 -14.8735 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.3039 30.8676 -14.6857 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.8685 30.2476 -14.0024 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4896 29.7024 -13.7026 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7176 29.7123 -14.7742 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.2931 29.6229 -14.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6377 30.3255 -15.4504 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7859 28.8419 -13.6956 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5075 28.5210 -13.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4344 29.2962 -13.7739 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4096 28.6428 -13.1916 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7572 27.5020 -12.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9631 26.6103 -11.9162 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5787 25.5840 -11.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6834 24.6697 -10.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0856 23.7635 -9.7907 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.1950 22.8945 -9.1645 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.8727 23.2795 -9.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.1181 22.4567 -8.2339 O 0 0 0 0 0 1 0 0 0 0 0 0 + 98.4491 24.2033 -9.8032 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.4497 24.7644 -10.7101 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9315 25.3431 -11.5543 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.9744 23.9601 -10.7735 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7426 26.2433 -12.2330 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0955 27.4136 -12.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.4090 30.2001 -16.0652 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.7337 30.7557 -16.1593 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 8 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 25 1 0 0 0 0 + 10 9 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 18 2 0 0 0 0 + 21 15 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 14 1 0 0 0 0 + 22 23 1 1 0 0 0 + 24 22 1 0 0 0 0 + 25 12 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 5 1 0 0 0 0 + 27 26 1 0 0 0 0 + 27 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 26 29 0 0 0 0 0 0 0 0999 V2000 + 110.8441 29.7520 -15.7673 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.7606 30.0185 -15.0810 N 0 0 0 0 0 0 0 0 0 0 0 0 + 109.0385 31.0022 -15.6325 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6558 30.9446 -15.4983 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0787 30.2742 -14.1056 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.7858 29.6992 -14.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2418 30.2718 -15.3532 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1854 28.8967 -13.5823 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8833 28.5595 -13.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8662 29.3382 -13.7943 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8146 28.7683 -13.2758 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0742 27.6087 -12.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1991 26.7845 -12.0463 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6732 25.7222 -11.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7838 24.8354 -10.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.4874 25.1561 -10.5674 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.6298 24.3937 -9.7014 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.1085 23.2357 -9.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.3707 22.4986 -8.2477 O 0 0 0 0 0 1 0 0 0 0 0 0 + 100.3326 22.8012 -9.4502 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2333 23.6631 -10.1175 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0408 25.3947 -11.5529 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9529 26.2434 -12.2384 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3934 27.4593 -12.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.9571 29.4977 -13.4743 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.0661 29.2247 -14.0911 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 26 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 25 1 0 0 0 0 + 6 5 1 0 0 0 0 + 6 8 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 24 1 0 0 0 0 + 10 9 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 21 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 20 18 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 14 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 12 1 0 0 0 0 + 24 23 2 0 0 0 0 + 26 25 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 26 29 0 0 1 0 0 0 0 0999 V2000 + 109.5475 31.5667 -16.0401 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.6408 30.8920 -15.4142 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5454 30.2127 -16.1679 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2843 29.8971 -15.5221 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4228 29.8102 -14.0099 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.4073 28.7683 -13.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7335 27.6608 -13.2898 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1333 29.2499 -13.7029 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9713 28.6825 -13.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7831 29.3280 -13.4782 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8734 28.5405 -12.8654 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4498 27.4004 -12.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7802 26.3826 -11.7260 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5440 25.4190 -11.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7850 24.3738 -10.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1965 23.1231 -10.3311 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4352 22.2494 -9.5203 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.1242 22.6962 -8.9489 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.6372 23.8147 -9.4311 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.5006 24.6018 -10.1921 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9149 25.3549 -11.4204 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.0589 24.2033 -10.4929 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5637 26.3988 -12.1338 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7764 27.4747 -12.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7464 29.7017 -13.5284 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.7937 30.5281 -14.1935 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 26 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 25 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 24 1 0 0 0 0 + 10 9 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 20 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 14 1 0 0 0 0 + 21 22 1 1 0 0 0 + 23 21 1 0 0 0 0 + 24 12 1 0 0 0 0 + 24 23 2 0 0 0 0 + 26 25 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 24 0 0 1 0 0 0 0 0999 V2000 + 105.3422 23.6227 -11.3594 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5482 24.4741 -11.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5726 25.4550 -11.4646 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.9035 26.6009 -12.2019 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8657 27.4789 -12.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7762 28.6785 -13.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7780 29.4455 -13.8674 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0802 29.1336 -14.0187 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.5886 28.0173 -13.9150 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0159 30.1728 -14.4641 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.3518 30.2414 -14.6585 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9455 29.8849 -15.5377 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.4837 29.1021 -13.3292 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7938 28.1404 -12.6381 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6157 27.1667 -12.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2524 26.1267 -11.4321 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2443 25.2834 -11.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7680 24.1080 -10.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4378 23.9321 -10.1692 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.7867 23.0117 -9.3372 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.5653 21.9543 -9.0000 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.9875 21.9435 -9.2352 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5138 23.1468 -9.7790 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 3 0 0 0 0 + 3 2 1 6 0 0 0 + 3 17 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 15 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 6 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 23 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 23 0 0 1 0 0 0 0 0999 V2000 + 105.6827 28.0379 -13.8770 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1313 29.0821 -14.1282 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8501 29.4418 -13.9418 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8264 28.6835 -13.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5402 29.1559 -13.3622 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8292 28.2070 -12.7094 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6485 27.2462 -12.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2507 26.1852 -11.4636 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2182 25.3420 -11.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7339 24.1743 -10.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4145 24.0867 -10.1147 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.7556 23.0714 -9.4222 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4825 21.9933 -9.1443 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9652 22.0107 -9.3562 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4871 23.1868 -9.8481 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5557 25.4703 -11.5090 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.7916 24.3593 -11.3324 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9156 26.6166 -12.2982 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8890 27.4988 -12.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9695 30.0247 -14.8451 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.1205 29.8065 -15.6171 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3953 30.0191 -14.9916 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 19 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 15 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 17 1 6 0 0 0 + 16 9 1 0 0 0 0 + 18 16 1 0 0 0 0 + 19 18 2 0 0 0 0 + 19 7 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 20 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 28 0 0 1 0 0 0 0 0999 V2000 + 103.2538 30.5650 -15.2339 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1251 29.8766 -14.8483 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9572 28.9722 -13.8975 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8809 28.3209 -13.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6396 28.7774 -13.4197 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9355 27.8722 -12.6935 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7068 26.9269 -12.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3221 26.0091 -11.3760 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3282 25.0333 -11.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7945 23.9915 -10.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4538 23.0617 -9.8296 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5475 21.8371 -9.2883 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.1993 22.0030 -9.0311 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.6932 23.1480 -9.2372 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4269 24.0448 -9.9451 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6198 25.0869 -11.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6975 24.0861 -11.3044 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.5901 22.8954 -10.9296 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7169 21.8589 -11.4300 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9536 22.2751 -11.4736 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0262 23.3816 -11.8802 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.8571 24.2475 -11.7010 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9516 26.2401 -12.2108 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9352 27.1638 -12.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5125 30.0596 -15.4776 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4084 30.7896 -16.1816 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1940 30.6890 -16.4921 C 0 0 0 0 0 15 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 24 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 15 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 9 2 0 0 0 0 + 17 16 1 6 0 0 0 + 17 18 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 17 1 0 0 0 0 + 23 16 1 0 0 0 0 + 24 23 2 0 0 0 0 + 24 7 1 0 0 0 0 + 26 25 3 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 24 0 0 1 0 0 0 0 0999 V2000 + 104.2946 24.2087 -11.3213 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.3040 25.3098 -11.5236 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.7733 26.4110 -12.2781 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8563 27.3822 -12.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8980 28.5738 -13.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9791 29.2636 -13.9035 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.2737 28.8193 -14.0408 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.7277 27.7550 -13.7573 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1753 29.8410 -14.6081 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.5200 29.6756 -14.8846 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.3074 29.6002 -15.3224 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6643 29.1436 -13.4259 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8770 28.2254 -12.7587 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5816 27.2051 -12.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1046 26.2126 -11.5064 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9616 25.2777 -11.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3738 24.1591 -10.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0393 22.9907 -10.0330 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4164 21.9253 -9.4218 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.0522 22.0782 -9.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.5697 20.9942 -8.3754 O 0 0 0 0 0 1 0 0 0 0 0 0 + 99.4205 23.2502 -9.2417 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.0537 24.2823 -9.9167 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 16 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 14 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 2 0 0 0 0 + 11 10 1 0 0 0 0 + 11 9 1 0 0 0 0 + 12 5 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 23 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 22 20 1 0 0 0 0 + 23 22 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 24 0 0 1 0 0 0 0 0999 V2000 + 105.6851 27.7666 -13.6726 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2289 28.8194 -13.9838 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9243 29.2604 -13.8707 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8449 28.5573 -13.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6161 29.1359 -13.3999 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8149 28.2079 -12.7652 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5175 27.1861 -12.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0376 26.1852 -11.5048 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9050 25.2493 -11.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3158 24.1577 -10.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9354 23.0200 -9.9886 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3009 21.9555 -9.3586 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.9377 22.1702 -8.9826 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.4479 21.1227 -8.2508 O 0 0 0 0 0 1 0 0 0 0 0 0 + 99.3505 23.3389 -9.1500 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.0508 24.3675 -9.8109 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2323 25.2653 -11.5477 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.3778 24.0096 -11.3638 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7108 26.3725 -12.3023 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7933 27.3547 -12.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1288 29.8450 -14.5333 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.5011 29.7557 -14.6282 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2510 29.5397 -15.3239 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 20 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 16 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 15 13 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 18 1 6 0 0 0 + 17 9 1 0 0 0 0 + 19 17 1 0 0 0 0 + 20 19 2 0 0 0 0 + 20 7 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + 103.1771 21.7893 -9.4301 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.8711 23.0470 -9.9251 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5346 23.1975 -9.9175 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7595 22.2376 -9.3754 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.3731 22.4829 -9.1238 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.8389 23.6974 -9.4968 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.5981 24.6198 -10.2210 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9429 24.3895 -10.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7000 25.4037 -11.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0916 25.2818 -11.4070 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7972 26.2774 -12.1243 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9928 27.3728 -12.5867 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2528 28.4969 -13.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4859 28.9710 -13.6860 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.9457 29.7680 -14.6045 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2061 30.5210 -15.2161 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3739 29.9523 -14.8148 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.3276 30.6477 -15.3107 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1535 30.4748 -15.7933 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.1234 29.1398 -13.6308 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1929 28.4030 -13.0273 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6762 27.3082 -12.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9982 26.4054 -11.6774 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 8 3 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 22 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 13 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 9 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 24 0 0 0 0 0 0 0 0999 V2000 + 105.6320 27.8532 -13.8062 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1442 28.9374 -14.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8635 29.3743 -13.9030 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7987 28.6601 -13.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5491 29.2027 -13.4033 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7624 28.2600 -12.7778 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4968 27.2486 -12.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0142 26.2264 -11.5167 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9101 25.3399 -11.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3919 24.1853 -10.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0415 24.1980 -10.0359 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.4725 23.2018 -9.3178 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2068 22.0443 -9.0490 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6132 22.0534 -9.2637 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1607 23.0963 -9.8791 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4801 23.0785 -10.0015 O 0 0 0 0 0 1 0 0 0 0 0 0 + 103.2757 25.3750 -11.5289 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7352 26.4754 -12.2977 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7721 27.4527 -12.6551 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0447 29.8817 -14.7321 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3472 30.0418 -14.6002 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3014 29.4841 -15.4500 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 19 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 15 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 9 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 19 7 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 2 1 0 0 0 0 + 22 21 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 104.1101 21.6111 -9.1870 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.8839 21.3658 -8.9038 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0179 22.1829 -9.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6650 22.0647 -9.2210 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.7822 23.0881 -9.4479 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.1689 24.2240 -10.1861 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5043 24.3491 -10.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0020 25.4748 -11.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3753 25.5279 -11.6941 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8360 26.6438 -12.4187 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8097 27.5596 -12.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8470 28.7997 -13.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8599 29.5147 -14.0168 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1524 29.1263 -14.2109 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.6569 28.0960 -13.8228 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0382 29.9931 -14.9564 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.1888 29.8002 -15.6325 C 0 0 0 0 0 15 0 0 0 0 0 0 + 107.3199 29.9149 -15.3414 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5987 29.3031 -13.4416 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7860 28.3538 -12.7970 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5444 27.3869 -12.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0612 26.3425 -11.6298 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3850 23.3356 -10.0649 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 7 23 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 21 1 0 0 0 0 + 12 19 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 2 0 0 0 0 + 18 16 3 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 8 2 0 0 0 0 + 23 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 104.6110 30.2931 -15.4119 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2895 29.6575 -14.6142 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.7999 28.8975 -13.5923 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5128 28.4744 -13.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4163 29.1767 -13.7154 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4166 28.4547 -13.1851 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8290 27.3720 -12.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0618 26.5076 -11.8175 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6663 25.4920 -11.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8340 24.5623 -10.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3432 23.2945 -10.1495 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5669 22.3518 -9.5082 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.3609 22.8134 -8.9102 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.7355 21.9723 -8.0417 O 0 0 0 0 0 1 0 0 0 0 0 0 + 98.8885 23.9944 -9.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 + 97.7521 24.3901 -8.6379 O 0 0 0 0 0 1 0 0 0 0 0 0 + 99.5295 24.8062 -10.2408 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0459 25.2806 -11.4506 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8564 26.2409 -12.0969 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1631 27.3697 -12.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7189 29.9389 -14.5791 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.6313 30.3811 -15.3693 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5615 30.3267 -15.5517 C 0 0 0 0 0 15 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 20 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 17 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 13 2 0 0 0 0 + 15 16 1 0 0 0 0 + 17 15 1 0 0 0 0 + 18 9 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 7 1 0 0 0 0 + 20 19 2 0 0 0 0 + 22 21 3 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 105.5481 27.9654 -13.8022 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0139 29.0259 -14.1038 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7320 29.3853 -13.9292 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7078 28.6503 -13.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4255 29.1339 -13.3548 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6723 28.1998 -12.7412 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4621 27.2193 -12.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0058 26.1875 -11.4215 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9659 25.3550 -11.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4972 24.1768 -10.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3510 23.1949 -9.8405 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9751 22.0521 -9.2396 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5832 21.8878 -9.0431 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.6814 22.9563 -9.2406 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.1728 24.0309 -9.9602 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3165 25.4067 -11.4840 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7226 26.5066 -12.2966 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7197 27.4432 -12.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8561 29.9182 -14.8791 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.9661 29.6321 -15.6786 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2535 29.8983 -14.9911 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 18 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 15 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 9 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 18 7 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 108.9417 30.1288 -13.8416 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.8999 29.2167 -13.2647 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6026 29.5875 -13.7421 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5447 28.5816 -13.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7504 27.5340 -12.9255 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3135 29.1441 -13.5606 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0812 28.6308 -13.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0131 29.3313 -13.6705 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9698 28.6522 -13.0275 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3580 27.5378 -12.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5617 26.7129 -11.7148 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2494 25.6709 -11.2243 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5934 25.4310 -11.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1503 24.1940 -10.7695 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3168 23.3539 -10.0295 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7646 22.1282 -9.5107 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9758 21.6666 -9.7687 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.8667 22.4743 -10.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1278 21.9406 -10.5999 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.0353 22.5465 -11.3988 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.7915 23.8100 -11.6999 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.4747 24.3680 -11.5384 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.4431 23.7093 -10.9285 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3571 26.4178 -11.9473 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7326 27.4863 -12.5321 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 22 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 14 2 0 0 0 0 + 23 18 1 0 0 0 0 + 24 13 2 0 0 0 0 + 25 10 1 0 0 0 0 + 25 24 1 1 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 110.2601 30.7874 -13.4915 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.1163 30.5551 -14.8423 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.0109 29.8024 -14.0597 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6722 29.9793 -14.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5235 30.7192 -15.5999 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7555 29.2433 -13.9202 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4005 29.2979 -14.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6931 30.1548 -14.7308 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4915 29.9239 -14.4806 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2426 28.9853 -13.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1421 28.5931 -12.8772 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3571 27.5978 -12.1017 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5416 26.8413 -11.9085 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.5732 25.5744 -11.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7573 24.8136 -11.0838 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7805 23.6161 -10.3688 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6993 23.1176 -9.8305 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7548 21.8840 -9.1588 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6503 21.2035 -8.8073 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4000 21.9446 -8.8219 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3976 23.1561 -9.3803 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4695 23.7619 -9.9306 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4349 24.9760 -10.5921 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6908 27.3370 -12.5737 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5214 28.4698 -13.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 7 6 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 2 0 0 0 0 + 10 25 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 6 0 0 0 + 14 15 2 0 0 0 0 + 14 23 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 17 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 13 1 0 0 0 0 + 25 24 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 30 0 0 1 0 0 0 0 0999 V2000 + 109.3971 29.9173 -14.9618 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.3213 28.9622 -14.4431 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0406 29.7028 -14.3194 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9710 28.7312 -13.8714 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1314 27.5553 -13.5968 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7730 29.4031 -13.8943 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5165 28.9354 -13.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4479 29.6371 -13.9163 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4022 29.0021 -13.2387 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7550 27.8182 -12.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9743 26.9842 -11.9757 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6513 25.8704 -11.5495 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0318 25.6637 -11.6392 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.6738 24.4499 -11.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9995 23.5844 -10.3184 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5382 22.3089 -10.0071 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.7553 21.8564 -10.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2252 20.4797 -10.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5164 19.5822 -9.6970 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.6620 18.3060 -9.5450 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.7618 17.8125 -10.3474 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5624 18.5965 -11.3858 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1992 19.9191 -11.4362 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.4204 22.7973 -11.3205 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.9440 24.1274 -11.4500 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7789 26.6363 -12.3293 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1405 27.7606 -12.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 1 6 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 23 18 2 0 0 0 0 + 24 17 2 0 0 0 0 + 25 24 1 0 0 0 0 + 25 14 2 0 0 0 0 + 26 13 1 0 0 0 0 + 27 10 1 0 0 0 0 + 27 26 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 23 0 0 1 0 0 0 0 0999 V2000 + 108.9692 29.9972 -14.7841 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.5924 30.2766 -14.7540 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8328 29.2457 -13.9223 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3609 29.4471 -14.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8428 30.3141 -14.7413 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7099 28.5387 -13.1942 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.3310 28.4289 -13.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4130 29.3395 -13.5550 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2398 28.8289 -13.1207 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3744 27.6693 -12.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3570 26.9845 -11.9010 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8308 25.8534 -11.3126 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1312 25.3899 -11.2538 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.4888 24.1467 -10.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8058 23.7078 -10.4959 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1374 22.5621 -9.8143 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2111 21.7375 -9.1995 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0072 22.1525 -9.3363 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5719 23.3637 -9.9126 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0892 26.1708 -11.8893 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7123 27.3804 -12.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 21 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 2 0 0 0 0 + 10 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0 0 + 102.9606 23.9854 -10.7215 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.3566 23.0379 -9.8954 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9832 21.8431 -9.5067 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2254 21.5958 -10.0843 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.9882 22.5987 -10.6685 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3285 23.7556 -10.8800 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0043 26.1963 -11.8698 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3382 27.3322 -12.3214 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 21 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 1 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 14 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 13 2 0 0 0 0 + 21 10 1 0 0 0 0 + 21 20 1 6 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 24 0 0 0 0 0 0 0 0999 V2000 + 108.3219 30.3782 -14.5874 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.4506 29.3219 -14.0534 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0253 29.6712 -14.0930 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1420 28.5806 -13.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5225 27.4800 -13.3207 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8482 29.0411 -13.5985 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7164 28.4185 -13.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5379 29.0227 -13.3083 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6602 28.1821 -12.6835 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2481 27.1102 -12.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6599 26.1609 -11.3786 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.5378 25.1898 -11.0261 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8551 25.1089 -11.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6902 23.9989 -10.7946 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9298 23.7405 -11.2926 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.8173 22.6713 -11.0638 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.3951 21.6580 -10.3556 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1197 21.7981 -9.9462 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3699 23.0102 -10.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1698 23.1638 -8.9689 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4105 26.1935 -11.9094 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5931 27.2114 -12.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 22 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 12 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 19 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 19 18 2 0 0 0 0 + 19 20 1 0 0 0 0 + 21 13 1 0 0 0 0 + 22 10 1 0 0 0 0 + 22 21 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 25 0 0 1 0 0 0 0 0999 V2000 + 108.1859 30.3278 -14.6774 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.3031 29.2049 -14.2043 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9276 29.6575 -13.9917 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0376 28.5550 -13.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4079 27.4503 -13.2344 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7664 29.0488 -13.4523 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6202 28.3843 -13.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4222 28.9665 -13.2412 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5392 28.0816 -12.6521 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1405 27.0037 -12.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5417 26.0440 -11.3901 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4245 25.1547 -10.8954 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7479 25.0534 -11.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5630 23.9274 -10.7431 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9512 23.9677 -10.9143 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.7555 22.8211 -10.7275 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.2291 21.6938 -10.0874 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9740 21.7819 -9.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5338 20.7203 -8.9266 F 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1119 22.8414 -9.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8764 22.7946 -9.6107 F 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3130 26.1403 -11.8497 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4909 27.1644 -12.3090 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 23 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 20 1 0 0 0 0 + 15 14 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 18 2 0 0 0 0 + 20 21 1 0 0 0 0 + 22 13 2 0 0 0 0 + 23 10 1 0 0 0 0 + 23 22 1 6 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 24 0 0 1 0 0 0 0 0999 V2000 + 108.4895 30.1620 -14.3850 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.5534 29.2461 -13.6847 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1412 29.6137 -13.9311 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1932 28.5546 -13.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5203 27.5068 -12.9918 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9261 29.0672 -13.5518 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7337 28.4913 -13.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5817 29.1262 -13.4684 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6378 28.3480 -12.8220 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1336 27.2635 -12.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4198 26.3351 -11.5902 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2206 25.3812 -11.0610 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5677 25.2417 -11.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2776 24.0419 -10.7106 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6146 23.8650 -10.9320 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.2759 22.6647 -10.6555 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.6101 21.6514 -10.0013 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3196 21.9121 -9.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8184 20.8771 -8.8880 F 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6437 23.0320 -9.9857 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2228 26.2734 -11.8824 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4906 27.3169 -12.4251 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 22 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 20 1 0 0 0 0 + 15 14 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 18 2 0 0 0 0 + 21 13 2 0 0 0 0 + 22 10 1 0 0 0 0 + 22 21 1 1 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 24 0 0 1 0 0 0 0 0999 V2000 + 108.4394 29.9694 -14.0777 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.4941 28.9950 -13.5985 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0835 29.5310 -13.7166 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0464 28.5076 -13.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3428 27.4683 -13.2100 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7997 29.0537 -13.3762 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6284 28.4616 -12.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4820 29.1323 -13.1913 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5507 28.2980 -12.6394 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0731 27.1860 -12.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4050 26.2513 -11.3664 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2153 25.2763 -10.9517 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5419 25.1033 -11.2142 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.2597 23.9294 -10.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7497 23.0444 -9.8209 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3475 21.7841 -9.5376 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5537 21.3828 -10.1400 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.1013 22.2740 -11.0454 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.6066 23.6030 -11.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2869 24.2780 -11.8927 F 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1574 26.1449 -11.9004 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4170 27.2503 -12.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 22 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 1 1 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 19 14 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 13 1 0 0 0 0 + 22 10 1 0 0 0 0 + 22 21 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 15 16 0 0 1 0 0 0 0 0999 V2000 + 108.5205 30.2839 -13.4767 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.5302 29.1302 -13.5153 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2385 29.5385 -13.3212 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1919 28.4322 -13.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4486 27.3543 -12.9276 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9472 29.0793 -13.1821 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7111 28.5413 -12.9253 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6033 29.2424 -13.2693 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6216 28.4907 -12.7696 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0142 27.3335 -12.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2494 26.4171 -11.5904 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9317 25.3776 -11.1207 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2699 25.1477 -11.3222 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0159 26.1226 -11.9567 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3825 27.3004 -12.3385 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 15 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 10 1 0 0 0 0 + 15 14 1 6 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 23 0 0 1 0 0 0 0 0999 V2000 + 107.5592 30.6995 -15.2217 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7535 30.4951 -14.1970 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.0797 29.4634 -13.2911 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6032 29.4189 -13.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0500 30.2066 -14.4031 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8657 28.3950 -12.9759 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4021 28.4820 -13.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6288 29.4684 -13.5890 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3654 29.1643 -13.2582 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2686 27.9899 -12.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2774 27.3344 -12.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5266 26.1919 -11.3889 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8289 25.6192 -11.3172 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0091 24.4566 -10.3420 B 0 0 0 0 0 1 0 0 0 0 0 0 + 102.1933 23.3094 -10.7175 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6453 22.7908 -10.2161 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.4825 23.6772 -10.3015 C 0 0 0 0 0 1 0 0 0 0 0 0 + 100.8291 21.4489 -10.0672 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.0875 22.3475 -9.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.6926 22.1853 -8.8371 C 0 0 0 0 0 15 0 0 0 0 0 0 + 102.3216 21.6636 -9.1172 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.7285 23.2575 -10.1040 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8438 26.3502 -11.8482 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5646 27.5329 -12.4692 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 7 6 1 0 0 0 0 + 7 24 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 2 0 0 0 0 + 10 24 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 22 1 0 0 0 0 + 16 19 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 21 1 0 0 0 0 + 22 19 1 0 0 0 0 + 23 13 2 0 0 0 0 + 24 23 1 1 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 23 0 0 0 0 0 0 0 0999 V2000 + 102.0969 21.6504 -9.5745 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.1071 22.1553 -9.8873 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3587 23.2861 -10.3681 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5451 24.4504 -11.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6002 24.1556 -11.3635 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9317 25.5235 -11.4372 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3961 26.6309 -12.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4247 27.4742 -12.3493 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1276 28.3302 -12.8434 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4562 28.0957 -12.9666 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3676 28.7752 -13.5793 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5031 28.2047 -13.5029 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.9631 27.1128 -13.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3909 26.5928 -12.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.4970 27.4595 -13.3450 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.7359 26.6984 -13.2679 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.0713 25.3370 -12.7841 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.0524 24.9712 -12.2594 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.7598 25.4600 -12.3818 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9968 26.3401 -12.5091 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6743 26.8572 -12.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 10 21 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 20 1 0 0 0 0 + 14 19 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 19 18 2 0 0 0 0 + 21 20 2 0 0 0 0 + 21 7 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 26 0 0 1 0 0 0 0 0999 V2000 + 105.2538 27.1739 -13.2789 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0146 28.2777 -13.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7825 28.9086 -13.4583 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5989 28.3546 -13.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4685 29.0924 -13.1669 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5123 28.2722 -12.6105 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0007 27.1496 -12.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2963 26.2338 -11.4213 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1005 25.2695 -10.8976 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4142 25.0567 -11.1995 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.1240 23.8863 -10.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4899 23.7061 -10.8865 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.0600 22.4497 -10.6521 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.4185 21.4921 -9.8734 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1367 21.6998 -9.4813 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4942 22.9102 -9.8832 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0606 26.0434 -11.9227 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3421 27.1805 -12.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0768 29.3593 -13.8918 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.4063 29.1436 -13.4960 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.2301 29.8609 -14.4953 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3511 29.9939 -15.6433 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9514 29.3711 -15.3639 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 18 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 1 0 0 0 + 11 16 1 0 0 0 0 + 12 11 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 10 1 0 0 0 0 + 18 7 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 2 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 19 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 23 0 0 1 0 0 0 0 0999 V2000 + 104.1928 24.4173 -15.3541 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.2252 24.0163 -12.7567 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.3939 23.4273 -12.2397 C 0 0 0 0 0 15 0 0 0 0 0 0 + 103.2357 25.1479 -14.0555 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.8858 24.6249 -13.4634 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9681 26.6971 -14.5020 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1445 27.3158 -13.6366 C 0 0 2 0 0 0 0 0 0 0 0 0 + 101.0095 27.7166 -13.2778 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.1363 28.1592 -12.6324 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2609 28.0026 -12.2953 C 0 0 2 0 0 0 0 0 0 0 0 0 + 103.7539 29.0365 -11.9955 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0357 28.4032 -12.4957 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3428 27.2183 -12.1279 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.4882 26.3827 -12.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6501 26.8500 -11.7563 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.8592 25.7568 -11.2489 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.2954 24.7338 -11.3196 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.3349 25.0932 -11.4871 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9072 25.6393 -12.3513 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.1060 26.5420 -12.4104 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8390 27.0445 -12.8242 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4 1 1 6 0 0 0 + 4 5 1 0 0 0 0 + 5 2 1 0 0 0 0 + 6 4 1 0 0 0 0 + 7 6 1 6 0 0 0 + 7 8 1 0 0 0 0 + 7 21 1 0 0 0 0 + 7 10 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 1 1 0 0 0 + 10 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 6 0 0 0 + 14 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 18 16 1 0 0 0 0 + 19 14 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 13 1 0 0 0 0 + 21 20 1 6 0 0 0 + 21 10 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 23 0 0 1 0 0 0 0 0999 V2000 + 108.4079 30.1040 -14.1635 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.4049 29.0676 -13.7571 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0263 29.5597 -13.7273 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0388 28.4920 -13.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3135 27.3380 -13.2013 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7801 29.0536 -13.3490 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6001 28.4735 -12.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4504 29.1517 -13.1297 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5005 28.3198 -12.6176 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0104 27.1926 -12.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3259 26.2430 -11.3861 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1217 25.2322 -11.0073 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4475 25.0571 -11.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1736 23.8481 -10.8637 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6078 22.8512 -10.0745 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2437 21.5662 -9.9092 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.4811 21.3414 -10.4826 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.1087 22.3844 -11.0980 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5407 23.7024 -11.0566 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0915 26.1231 -11.9108 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3540 27.2416 -12.3230 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 21 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 14 2 0 0 0 0 + 20 13 2 0 0 0 0 + 21 10 1 0 0 0 0 + 21 20 1 1 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 20 22 0 0 1 0 0 0 0 0999 V2000 + 107.4504 28.7999 -14.1675 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.1332 29.4809 -13.9806 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1356 28.4459 -13.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3778 27.2921 -13.3576 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8797 29.0488 -13.4881 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7154 28.5049 -13.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5582 29.2011 -13.2325 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6097 28.3842 -12.7054 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1008 27.2551 -12.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4155 26.3427 -11.4509 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1934 25.3132 -11.1234 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5222 25.1145 -11.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2340 23.9072 -10.9089 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6575 22.9540 -10.0624 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2890 21.6584 -9.8614 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5847 21.4482 -10.3570 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.2189 22.5108 -10.9410 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.6231 23.8152 -10.9652 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1759 26.1586 -12.0026 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4408 27.2706 -12.4510 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 20 1 0 0 0 0 + 7 6 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 18 13 2 0 0 0 0 + 19 12 2 0 0 0 0 + 20 9 1 0 0 0 0 + 20 19 1 1 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 19 21 0 0 1 0 0 0 0 0999 V2000 + 106.7982 29.0123 -14.1464 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.6523 28.2923 -13.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7467 27.1409 -13.1209 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5146 29.0257 -13.7670 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2354 28.6891 -13.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2596 29.4957 -13.8629 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1212 28.9751 -13.2409 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3544 27.8084 -12.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4346 27.0685 -11.9297 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0163 25.9586 -11.3723 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3516 25.6164 -11.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8133 24.3764 -10.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1384 23.9867 -10.7883 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.6210 22.9028 -10.0934 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7166 21.9766 -9.5624 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4357 22.3189 -9.5103 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9769 23.5607 -10.0226 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2181 26.4697 -12.0498 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7289 27.6039 -12.6992 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 4 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 19 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 17 1 0 0 0 0 + 13 12 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 11 2 0 0 0 0 + 19 8 1 0 0 0 0 + 19 18 1 1 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 34 0 0 1 0 0 0 0 0999 V2000 + 105.8326 26.9340 -12.6722 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5635 28.1688 -13.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3053 28.7636 -13.2537 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0880 28.2226 -13.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0439 28.9714 -13.4288 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1097 28.3650 -12.8816 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4273 27.1982 -12.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6117 26.3412 -11.6689 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1761 25.2588 -11.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2660 24.3795 -10.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2475 23.1314 -9.7152 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.0440 22.8791 -9.1966 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.3721 24.0134 -9.4027 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.0669 24.9352 -10.1741 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5430 25.0070 -11.1583 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.5054 23.6606 -10.0854 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3109 25.9039 -11.8376 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7076 27.0970 -12.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7405 29.0828 -12.9148 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.1428 28.4883 -12.6604 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.8127 29.4113 -13.2450 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.0798 30.2240 -14.2810 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.1541 30.7304 -15.3612 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.7488 30.2814 -16.7073 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.9260 31.2197 -16.4967 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.8383 30.9021 -17.4977 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.3830 29.9531 -18.5550 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.2569 29.5203 -18.4187 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.2346 29.6437 -17.5304 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.7301 29.6756 -14.2547 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 18 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 14 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 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29.1151 -13.5624 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7949 28.5887 -13.0775 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9588 27.4106 -12.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0692 26.6250 -11.8330 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5467 25.4441 -11.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5776 24.6041 -10.6626 C 0 0 1 0 0 3 0 0 0 0 0 0 + 100.4722 24.1388 -9.4364 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.5537 23.1045 -9.1673 C 0 0 0 0 0 2 0 0 0 0 0 0 + 98.6013 23.6138 -9.7172 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.2237 24.0890 -11.4914 S 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8714 25.0594 -11.4419 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.6391 23.4933 -10.5976 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7926 25.9395 -11.9728 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2720 27.1885 -12.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.2734 31.3632 -14.4509 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9301 32.2321 -15.4713 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 26 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 25 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 9 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 24 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 16 15 1 1 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 16 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 15 1 0 0 0 0 + 21 22 1 1 0 0 0 + 23 21 1 0 0 0 0 + 24 13 1 0 0 0 0 + 24 23 2 0 0 0 0 + 26 25 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 26 0 0 1 0 0 0 0 0999 V2000 + 99.1772 26.3272 -11.1511 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1922 25.6129 -11.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4365 25.9338 -11.5580 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.7726 27.0728 -12.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9753 28.1327 -12.5293 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7413 29.0145 -13.0789 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0664 28.5835 -13.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0938 29.2087 -13.7731 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2201 28.5767 -13.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4175 29.3067 -14.1935 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.6257 28.8452 -14.3375 N 0 0 0 0 0 2 0 0 0 0 0 0 + 108.4325 29.7739 -15.0108 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9394 30.9876 -15.0064 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5553 30.9425 -14.2487 S 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3379 27.2617 -13.2870 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.9363 26.2144 -13.2778 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2442 26.5794 -12.8076 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0745 27.2999 -12.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0973 24.4879 -10.2099 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6977 23.3220 -10.5897 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.1808 22.2889 -9.4969 C 0 0 0 0 0 2 0 0 0 0 0 0 + 98.9106 22.8137 -8.9292 C 0 0 0 0 0 2 0 0 0 0 0 0 + 98.7612 24.1126 -9.6168 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 19 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 7 18 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 15 1 0 0 0 0 + 10 9 1 1 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 10 1 0 0 0 0 + 15 16 1 6 0 0 0 + 15 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 4 1 0 0 0 0 + 19 23 1 0 0 0 0 + 20 19 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 23 22 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 22 0 0 1 0 0 0 0 0999 V2000 + 105.4821 27.8935 -13.7344 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9865 28.9988 -13.9083 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7072 29.3524 -13.7241 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6724 28.6110 -13.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4116 29.1355 -13.1402 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6822 28.1562 -12.5226 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4498 27.1191 -12.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0195 26.0519 -11.4174 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.9640 25.1754 -11.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4719 23.9815 -10.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1367 23.0110 -9.8565 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3825 22.0613 -9.3463 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.1017 22.3512 -9.2775 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.9097 23.8901 -9.9864 S 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2955 25.3101 -11.4202 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.6584 24.0852 -11.0910 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6840 26.4242 -12.1744 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7014 27.3689 -12.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9306 30.0128 -14.3621 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.2957 30.0451 -14.5105 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9145 29.7063 -15.3766 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 18 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 14 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 9 1 0 0 0 0 + 15 16 1 6 0 0 0 + 17 15 1 0 0 0 0 + 18 17 2 0 0 0 0 + 18 7 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 22 0 0 1 0 0 0 0 0999 V2000 + 105.4654 27.8099 -13.6301 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9914 28.8858 -13.9662 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7200 29.3183 -13.7997 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6414 28.6062 -13.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3952 29.1912 -13.3186 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6182 28.2834 -12.6866 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3298 27.2241 -12.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8345 26.2185 -11.4442 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7327 25.2748 -11.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1171 24.1713 -10.3742 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.5183 23.0160 -9.7967 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.3554 22.3757 -9.3578 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.3167 23.2847 -9.4169 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.8042 24.3549 -10.0435 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0830 25.3521 -11.3919 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.3809 24.1335 -10.8763 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5265 26.4390 -12.1658 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6014 27.4091 -12.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9029 29.8443 -14.5901 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.2574 29.8778 -14.6703 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9316 29.4450 -15.5152 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 18 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 9 1 1 0 0 0 + 10 14 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 9 1 0 0 0 0 + 15 16 1 6 0 0 0 + 17 15 1 0 0 0 0 + 18 7 1 0 0 0 0 + 18 17 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 20 21 0 0 1 0 0 0 0 0999 V2000 + 105.5104 27.6855 -13.5342 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0671 28.8143 -13.7441 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7632 29.2378 -13.6587 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6828 28.5223 -13.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4437 29.0970 -13.2517 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6571 28.1644 -12.6674 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3579 27.1071 -12.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8467 26.1043 -11.4020 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7075 25.1558 -11.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1363 24.0367 -10.3471 C 0 0 2 0 0 3 0 0 0 0 0 0 + 99.8926 23.8101 -9.8035 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.9307 22.4921 -9.2581 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.2278 22.0519 -9.4474 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.9854 23.0659 -9.9548 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0597 25.1692 -11.4289 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5555 26.2431 -12.1598 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6443 27.2732 -12.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8988 29.8429 -14.3824 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.3548 29.7607 -14.2789 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.0676 29.6146 -15.0853 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 17 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 9 1 1 0 0 0 + 10 14 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 9 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 7 1 0 0 0 0 + 17 16 2 0 0 0 0 + 20 18 1 0 0 0 0 + 20 19 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 27 0 0 1 0 0 0 0 0999 V2000 + 99.1689 25.8330 -10.7537 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1930 25.2362 -10.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3846 25.6837 -11.2420 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6134 26.8093 -11.9911 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7195 27.7651 -12.3315 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4112 28.6807 -12.9086 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7562 28.4013 -12.9804 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7052 29.1227 -13.6256 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8873 28.5580 -13.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9759 29.4227 -14.1178 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.2204 29.7316 -13.7439 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.8421 30.3791 -14.9241 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6265 30.8135 -15.1559 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1454 30.7182 -14.0259 S 0 0 1 0 0 3 0 0 0 0 0 0 + 105.1432 27.2759 -13.1760 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.8027 26.3703 -13.4130 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1493 26.5038 -12.6622 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9039 27.1454 -12.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2343 24.0850 -9.9003 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.9273 23.5410 -9.4296 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.1743 22.1793 -8.9324 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.5487 21.8128 -9.4533 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.9566 22.9924 -10.3268 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 19 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 7 18 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 15 1 0 0 0 0 + 10 14 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 1 1 0 0 0 + 11 12 1 6 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 6 0 0 0 + 14 11 1 0 0 0 0 + 15 16 1 6 0 0 0 + 15 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 4 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 19 1 0 0 0 0 + 23 22 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 24 0 0 1 0 0 0 0 0999 V2000 + 105.5343 27.8960 -13.7837 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0432 28.9938 -13.9223 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7355 29.3374 -13.7683 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7053 28.5685 -13.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4422 29.0805 -13.1944 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7323 28.0691 -12.5722 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5149 27.0701 -12.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1250 26.0178 -11.3821 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0807 25.1253 -11.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5958 23.9531 -10.4106 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.1397 23.2516 -9.3732 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3101 22.0352 -9.1673 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.1076 22.2715 -9.3883 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.1789 23.4221 -10.6194 S 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3918 25.2489 -11.5240 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.7063 23.9464 -11.3459 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7417 26.3686 -12.2469 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7717 27.3254 -12.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9618 30.0753 -14.3073 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.3557 30.0867 -14.3494 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8819 29.8661 -15.4185 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 18 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 9 1 1 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 10 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 6 0 0 0 + 15 9 1 0 0 0 0 + 17 15 1 0 0 0 0 + 18 17 2 0 0 0 0 + 18 7 1 0 0 0 0 + 19 2 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 21 19 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 34 0 0 1 0 0 0 0 0999 V2000 + 112.2518 24.6339 -15.9159 C 0 0 0 0 0 1 0 0 0 0 0 0 + 112.0375 26.0005 -15.3839 C 0 0 2 0 0 3 0 0 0 0 0 0 + 111.6290 26.1126 -14.6276 N 0 0 0 0 0 2 0 0 0 0 0 0 + 110.2892 25.7965 -14.2647 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.3662 26.8952 -13.6837 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.7375 28.2262 -14.0121 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.5513 28.9429 -13.9414 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.8064 29.5542 -13.2027 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3958 29.9864 -13.5600 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4213 28.8636 -13.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7511 27.6993 -13.2885 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1432 29.3631 -13.4008 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9791 28.6763 -13.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7943 29.2941 -13.3559 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8876 28.4518 -12.7732 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4695 27.3205 -12.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8536 26.3324 -11.5866 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6157 25.3702 -11.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9311 24.3379 -10.3347 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.4811 23.4998 -9.3933 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.7222 22.2432 -9.0482 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.4055 22.6785 -8.7155 C 0 0 2 0 0 3 0 0 0 0 0 0 + 98.8043 21.7722 -7.8281 O 0 0 0 0 0 1 0 0 0 0 0 0 + 98.9256 23.7502 -9.2570 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.6562 24.1635 -10.4481 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9706 25.2693 -11.4467 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.0883 23.7810 -11.0842 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5921 26.3078 -12.1595 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8066 27.4277 -12.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.3354 28.1935 -15.4434 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.5117 27.5122 -15.3980 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 2 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 2 0 0 0 0 + 12 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 29 1 0 0 0 0 + 14 13 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 18 1 1 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 6 0 0 0 + 24 22 1 0 0 0 0 + 25 19 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 18 1 0 0 0 0 + 26 27 1 6 0 0 0 + 28 26 1 0 0 0 0 + 29 16 1 0 0 0 0 + 29 28 2 0 0 0 0 + 30 31 1 0 0 0 0 + 30 6 1 0 0 0 0 + 31 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 29 0 0 1 0 0 0 0 0999 V2000 + 104.1001 30.5555 -15.3499 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9061 29.8335 -14.7894 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5752 29.0051 -13.8145 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.3716 28.4696 -13.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1781 29.0657 -13.6084 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3154 28.2204 -12.9591 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9254 27.1861 -12.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3907 26.3140 -11.6471 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2321 25.2717 -11.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5095 24.3438 -10.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9602 23.2984 -9.8997 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.9393 22.2326 -9.4347 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.7062 22.7778 -8.9580 C 0 0 2 0 0 3 0 0 0 0 0 0 + 99.0178 21.8363 -8.1517 O 0 0 0 0 0 1 0 0 0 0 0 0 + 99.2676 23.8151 -9.4658 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.1135 24.6219 -10.1784 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5566 25.1721 -11.5600 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.4530 24.0419 -11.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3325 23.2301 -10.3963 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.4899 22.2310 -10.2189 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3689 21.9364 -11.2097 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4837 22.9302 -11.8759 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.5406 23.8681 -11.8431 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0688 26.2389 -12.3108 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2045 27.2774 -12.6579 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3356 30.0455 -15.0767 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.1107 30.6543 -15.9815 C 0 0 0 0 0 15 0 0 0 0 0 0 + 107.1791 30.7623 -15.8019 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 25 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 16 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 6 0 0 0 + 15 13 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 18 1 6 0 0 0 + 17 9 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 18 1 0 0 0 0 + 24 17 1 0 0 0 0 + 25 7 1 0 0 0 0 + 25 24 2 0 0 0 0 + 28 26 3 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + 106.0040 28.0465 -13.9131 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5367 29.1522 -14.1900 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2378 29.5275 -14.1061 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1887 28.8126 -13.5801 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9349 29.3433 -13.6542 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1445 28.4410 -12.9661 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8488 27.4182 -12.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3767 26.4297 -11.7129 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2569 25.5237 -11.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7112 24.4046 -10.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5664 23.3496 -10.1293 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0393 22.2506 -9.4555 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6994 22.2187 -9.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2258 21.1430 -8.4849 O 0 0 0 0 0 1 0 0 0 0 0 0 + 99.8658 23.3088 -9.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.2239 23.1864 -9.1702 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3878 24.3694 -10.1712 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5957 25.5407 -11.7656 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0660 26.5783 -12.5684 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1486 27.5877 -12.8575 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4218 30.1482 -14.7829 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.5752 29.9196 -15.4672 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.7714 30.1958 -14.8080 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 20 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 17 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 13 2 0 0 0 0 + 15 16 1 0 0 0 0 + 17 15 1 0 0 0 0 + 18 9 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 20 7 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 21 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 104.4704 30.2903 -15.4575 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1789 29.6254 -14.6995 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.7008 28.8907 -13.6893 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4311 28.4570 -13.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3130 29.1350 -13.7215 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3418 28.4317 -13.1358 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7833 27.3477 -12.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0390 26.4620 -11.8113 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7118 25.4821 -11.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8697 24.5217 -10.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4264 23.2506 -10.1585 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7240 22.2855 -9.5397 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.4731 22.6731 -8.9484 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.9822 21.6940 -8.1253 O 0 0 0 0 0 1 0 0 0 0 0 0 + 98.8763 23.8389 -9.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 + 97.2483 24.1262 -8.6448 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 99.5549 24.7265 -10.2222 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0659 25.3195 -11.3964 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8509 26.3039 -12.0546 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1147 27.3734 -12.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5894 29.9345 -14.7232 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.4766 30.3799 -15.5453 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.3939 30.3312 -15.7579 C 0 0 0 0 0 15 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 20 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 17 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 13 2 0 0 0 0 + 15 16 1 0 0 0 0 + 17 15 1 0 0 0 0 + 18 9 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 7 1 0 0 0 0 + 20 19 2 0 0 0 0 + 22 21 3 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + 105.6950 27.8455 -13.7802 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2623 28.9744 -14.0537 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9701 29.3899 -13.9827 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8934 28.7281 -13.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6516 29.3042 -13.5423 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8373 28.4110 -12.8826 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5219 27.3850 -12.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9925 26.4078 -11.5961 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8431 25.4689 -11.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2371 24.3914 -10.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9101 24.4186 -10.0486 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.3554 23.4006 -9.2888 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.0702 22.3077 -9.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.5465 21.2880 -8.2759 O 0 0 0 0 0 1 0 0 0 0 0 0 + 101.4378 22.1936 -9.3651 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0423 23.2897 -10.0107 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1812 25.4568 -11.5860 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7017 26.4921 -12.3730 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8284 27.5140 -12.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1726 29.9794 -14.6096 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.3517 30.0503 -14.9668 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5286 29.6953 -14.7929 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 19 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 16 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 15 13 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 9 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 19 7 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 20 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 24 0 0 1 0 0 0 0 0999 V2000 + 105.5987 27.8754 -13.9231 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1813 28.9846 -14.1223 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8819 29.3863 -14.0164 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8096 28.7201 -13.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5542 29.2750 -13.5130 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7488 28.3598 -12.8277 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4735 27.3381 -12.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9882 26.3424 -11.5919 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9118 25.4490 -11.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2808 24.3840 -10.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9907 24.5321 -10.0490 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.2131 23.6108 -9.3106 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.7843 22.6103 -8.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.2782 21.5328 -8.1883 O 0 0 0 0 0 1 0 0 0 0 0 0 + 101.1550 22.2329 -9.3957 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8370 23.2346 -10.0249 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2096 25.4831 -11.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5755 24.3289 -11.0748 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6676 26.5369 -12.3748 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7638 27.5215 -12.7284 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.0848 29.9822 -14.6751 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.1348 29.7535 -15.4824 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.4041 29.9671 -14.8116 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 20 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 16 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 15 13 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 9 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 17 2 0 0 0 0 + 20 19 1 6 0 0 0 + 20 7 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 21 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 23 0 0 1 0 0 0 0 0999 V2000 + 104.4197 30.3224 -15.1296 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0976 29.6085 -14.3711 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5757 28.7795 -13.4285 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2808 28.4007 -13.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1954 29.1469 -13.5538 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1943 28.4629 -12.9737 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5835 27.3297 -12.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8128 26.4452 -11.7078 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4729 25.3980 -11.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5454 24.4855 -10.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.2902 24.6833 -10.4570 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.2528 23.9990 -9.7177 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.6457 23.0023 -8.9023 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.9107 22.7329 -9.0459 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8281 23.5030 -9.7584 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8042 25.2074 -11.3184 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.7894 23.8906 -10.4724 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5686 26.1243 -12.0367 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9261 27.2847 -12.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5258 29.9610 -14.2105 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.4723 30.3311 -14.9808 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3102 30.3835 -15.3543 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 19 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 15 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 9 1 0 0 0 0 + 16 17 1 1 0 0 0 + 18 16 1 0 0 0 0 + 19 7 1 0 0 0 0 + 19 18 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 33 0 0 0 0 0 0 0 0999 V2000 + 114.3617 29.1482 -16.3729 C 0 0 0 0 0 3 0 0 0 0 0 0 + 113.4969 29.2653 -15.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 + 112.1640 29.6140 -15.3524 N 0 0 0 0 0 0 0 0 0 0 0 0 + 112.1808 30.2050 -14.2545 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.6786 30.5820 -13.4239 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.0891 29.8639 -13.5595 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.8476 29.8731 -12.6337 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7360 29.9419 -13.3955 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1911 28.8335 -13.9834 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3007 28.0627 -13.0554 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.8521 28.2251 -13.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4376 28.7455 -14.6539 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1515 27.3661 -13.0085 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8094 27.6321 -12.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0495 28.6657 -13.1788 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7798 28.3765 -12.7660 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7034 27.2340 -12.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.6282 26.6959 -11.4080 N 0 0 0 0 0 2 0 0 0 0 0 0 + 99.8768 25.5455 -10.6883 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0541 24.9418 -10.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1271 23.6564 -9.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2678 22.9654 -9.9313 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3723 21.7313 -9.3402 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3356 21.1218 -8.6417 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.0077 21.8633 -8.8060 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.9405 23.0996 -9.4508 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1425 25.4724 -11.3729 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9781 26.7039 -12.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.9559 29.1765 -14.9770 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.1913 29.2806 -15.8339 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 3 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 13 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 28 1 0 0 0 0 + 15 14 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 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-12.9354 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3252 27.9503 -12.4242 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9075 26.8488 -11.9715 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3426 25.8577 -11.2975 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.1452 24.8629 -10.8941 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4483 24.8754 -11.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1824 23.6620 -10.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4297 23.4283 -11.2720 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.0773 22.1985 -11.1601 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5697 21.2250 -10.3349 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2950 21.4497 -9.7161 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5784 22.6442 -10.0205 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0282 25.9446 -11.8409 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2310 27.0315 -12.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 11 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 2 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 27 1 0 0 0 0 + 14 13 2 0 0 0 0 + 14 15 1 0 0 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-12.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8144 28.6914 -13.3510 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6001 28.5201 -13.0771 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2912 27.4449 -12.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1324 27.0762 -11.9240 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.0953 25.9227 -11.2182 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1496 25.1602 -11.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9397 23.8279 -10.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.6561 23.5117 -9.8577 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.4285 22.3259 -9.1929 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4895 21.3565 -9.2321 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5368 21.5485 -10.1931 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.7804 22.8748 -10.3828 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3306 25.5426 -11.4328 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4066 26.7804 -12.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.1224 28.4386 -13.6548 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.4919 28.3891 -12.9911 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 1 0 0 0 + 2 4 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 29 1 6 0 0 0 + 4 5 1 6 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 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C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7266 30.7666 -16.0027 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4974 28.0973 -12.7535 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1694 28.0077 -12.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3736 28.9737 -13.3334 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1714 28.6122 -12.9928 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1209 27.4232 -12.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0355 26.8241 -11.8560 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.2862 25.6710 -11.1586 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4980 25.1363 -11.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6450 23.8218 -10.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7761 23.0771 -10.4431 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8324 21.8113 -9.8580 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7942 21.2789 -9.1472 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5681 22.0305 -9.0995 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5489 23.3090 -9.6479 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5966 25.7002 -11.6952 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.4274 27.0104 -12.1546 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 11 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 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0 + 103.2897 28.3426 -13.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3578 29.3770 -13.5492 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1590 28.9045 -13.0476 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2716 27.6758 -12.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3007 27.0499 -11.8892 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.6780 25.9202 -11.2451 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9133 25.4182 -11.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1781 24.1453 -10.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2696 23.3406 -11.0682 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5871 22.1794 -10.4410 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7327 21.6484 -9.5355 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4392 22.2342 -9.4225 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1737 23.4848 -10.0039 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9550 26.0582 -12.1026 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6186 27.3082 -12.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 2 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 24 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 12 1 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-11.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0289 23.3545 -10.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2812 23.0183 -10.0942 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.6302 21.7768 -9.5594 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8209 20.9079 -9.2534 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5478 21.2144 -9.4284 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1764 22.4639 -10.0296 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4012 25.4862 -11.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8257 25.3200 -12.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8203 25.8811 -11.2721 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.1120 25.6116 -11.5878 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.3965 24.8982 -12.9746 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4240 24.3011 -13.5493 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.1711 24.4958 -13.1099 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7582 26.6663 -12.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 12 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 19 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 13 1 0 0 0 0 + 21 20 1 0 0 0 0 + 21 22 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 21 2 0 0 0 0 + 27 10 1 0 0 0 0 + 27 20 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 23 0 0 0 0 0 0 0 0999 V2000 + 108.1421 29.0982 -13.2821 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0612 29.4989 -13.9186 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.7276 29.8546 -13.6020 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7398 28.7845 -13.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9333 27.6864 -14.0160 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4828 29.2190 -13.3003 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.4056 28.4726 -12.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1752 28.9913 -12.9261 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3990 28.0124 -12.4357 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0764 26.9424 -12.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7135 25.8277 -11.3281 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6824 24.9159 -11.1303 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9126 25.1369 -11.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8803 24.0786 -11.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2102 24.2438 -11.6499 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1309 23.1489 -11.6149 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.7393 21.9537 -11.0703 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.4888 21.8118 -10.5439 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5685 22.8874 -10.6806 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3503 26.2833 -12.1082 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3889 27.1854 -12.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 21 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 19 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 13 1 0 0 0 0 + 21 20 2 0 0 0 0 + 21 10 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 23 0 0 0 0 0 0 0 0999 V2000 + 108.3331 30.1454 -14.4254 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.3641 29.1019 -13.9610 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9797 29.6505 -13.7852 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0115 28.5636 -13.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2975 27.4003 -13.2594 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7454 29.1126 -13.3594 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5728 28.5096 -12.9462 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4034 29.1751 -13.0924 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4832 28.3245 -12.5690 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0126 27.1981 -12.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4045 26.1769 -11.3659 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1986 25.1392 -10.9634 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4935 25.1177 -11.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2108 23.9061 -10.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5959 23.7869 -11.0591 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.2071 22.4871 -11.0291 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5656 21.4448 -10.3884 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3050 21.6444 -9.8809 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6716 22.9210 -10.0959 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1326 26.1684 -11.9353 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3631 27.2758 -12.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 21 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 19 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 13 2 0 0 0 0 + 21 10 2 0 0 0 0 + 21 20 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 23 0 0 0 0 0 0 0 0999 V2000 + 108.5290 30.1731 -13.9900 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.5404 29.1354 -13.5544 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1522 29.5454 -13.7948 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1602 28.4922 -13.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4372 27.4029 -12.9673 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8963 29.0642 -13.4402 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6912 28.5037 -13.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5624 29.2096 -13.3467 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5923 28.4526 -12.7622 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0346 27.3310 -12.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3204 26.3549 -11.5021 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0957 25.2905 -11.0237 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4473 25.1603 -11.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1873 24.0091 -10.7388 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5751 23.0385 -9.9296 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2212 21.8341 -9.5620 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5491 21.7073 -9.8791 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.2922 22.8771 -10.3241 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5685 23.9761 -10.7496 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1084 26.2402 -11.8858 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3976 27.3465 -12.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 21 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 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0 0 0 0 + 101.0607 23.9424 -10.5237 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2146 24.4576 -10.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7213 26.8743 -11.8537 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.7466 26.3444 -11.3401 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5884 28.0191 -12.5275 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.7760 28.4116 -12.9866 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9914 29.4302 -13.6455 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8045 28.6202 -13.1264 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.0947 28.7023 -13.5832 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 1 6 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 1 0 0 0 + 9 17 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 12 2 0 0 0 0 + 18 8 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 18 1 0 0 0 0 + 21 20 1 0 0 0 0 + 21 7 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 6 2 0 0 0 0 + 24 3 2 0 0 0 0 + 24 23 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 26 0 0 1 0 0 0 0 0999 V2000 + 101.1032 29.3208 -13.4611 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2382 28.2612 -12.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2050 27.5648 -12.2178 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.7107 26.5493 -11.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9168 25.8396 -10.9770 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2183 26.5616 -11.7908 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0554 25.6763 -11.2015 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3745 26.0327 -10.7729 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1760 24.7971 -10.0414 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9888 24.0176 -9.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9794 22.7563 -9.2237 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7280 22.1265 -9.1387 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8849 22.4960 -9.8842 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8486 23.8094 -10.4616 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8921 24.5375 -10.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4884 27.4850 -12.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7916 27.8324 -13.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8982 28.9261 -13.9279 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.0166 29.3065 -14.6780 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1395 28.7544 -14.3370 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.5082 29.2593 -15.2271 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2284 27.4949 -13.7153 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.8729 27.0765 -13.3240 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 16 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 15 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 15 10 2 0 0 0 0 + 16 6 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 6 0 0 0 + 20 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 17 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 28 0 0 0 0 0 0 0 0999 V2000 + 100.1448 27.5783 -12.0861 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2114 27.8444 -12.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5741 28.9625 -13.1684 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8582 28.8606 -13.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4857 29.8550 -13.9560 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4376 27.5918 -12.9757 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7157 27.4078 -12.9303 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7055 28.6234 -13.0353 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.1144 28.2228 -12.9222 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9341 26.7674 -12.9753 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.9324 25.8610 -12.8629 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.6230 24.5351 -12.9526 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2428 24.1786 -13.3374 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1319 25.1179 -13.1454 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5429 26.4112 -12.9011 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4547 26.9594 -12.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4544 25.6938 -11.6173 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6242 24.7914 -11.8815 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4143 23.6699 -11.2288 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1663 23.4497 -10.1083 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1956 24.1801 -9.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1275 23.9458 -8.7357 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1406 22.6730 -8.4734 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6070 24.8865 -8.3285 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2699 25.4349 -10.5050 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 16 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 16 2 0 0 0 0 + 7 15 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 9 1 0 0 0 0 + 10 15 2 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 25 1 0 0 0 0 + 18 17 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 22 24 2 0 0 0 0 + 25 21 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 26 0 0 0 0 0 0 0 0999 V2000 + 99.7462 26.3286 -11.1557 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6361 26.8024 -11.8382 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5713 27.9355 -12.4952 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.7560 28.2597 -12.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9659 29.2007 -13.7160 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7635 27.1705 -12.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0049 27.2495 -12.9109 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5791 28.5823 -13.3725 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0510 28.5897 -13.4942 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2542 27.1299 -13.3746 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.4951 26.5456 -13.4435 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5708 25.1702 -13.2024 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.6283 24.6670 -12.7843 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.3219 25.4140 -12.3903 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.1182 26.5793 -12.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0705 26.3533 -11.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5329 25.1088 -11.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2770 24.8824 -9.9299 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4520 23.7429 -9.2538 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0838 22.7939 -9.8139 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3053 22.8644 -11.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6108 21.7481 -11.8242 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9289 23.9999 -12.0176 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 16 2 0 0 0 0 + 7 15 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 15 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 2 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 21 1 0 0 0 0 + 23 17 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 28 0 0 0 0 0 0 0 0999 V2000 + 99.8224 25.6663 -11.2759 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6932 26.3270 -11.7904 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4876 27.5127 -12.4371 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6671 27.9212 -12.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7914 28.9345 -13.5695 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7336 26.9427 -12.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0030 27.1927 -12.6003 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4170 28.4378 -13.2471 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9231 28.5649 -13.3377 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2862 27.1860 -13.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5422 26.6211 -13.2394 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.6481 25.1814 -13.0649 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5988 24.4755 -12.6836 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.2178 25.1063 -12.7396 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.1401 26.4329 -12.7514 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1398 26.0619 -11.7102 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6685 24.9736 -10.9676 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3109 23.7720 -11.4676 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6566 22.5796 -10.8618 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1928 22.5727 -9.7761 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8125 23.8115 -9.1307 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5079 25.0189 -9.7698 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0225 26.2421 -9.2777 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1777 27.0061 -9.2224 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0813 26.5325 -8.8145 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 16 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 16 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 15 1 0 0 0 0 + 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0 0 0 + 104.6863 24.1570 -10.1636 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2504 23.8894 -9.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7183 22.7927 -9.2540 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3084 22.6608 -9.1931 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5510 23.5781 -9.6755 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0832 24.6023 -10.4262 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4245 24.7295 -10.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1136 27.2532 -12.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0121 26.7143 -11.7555 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9986 28.3179 -12.8787 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2003 28.5287 -13.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4140 29.2180 -14.4767 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 2 0 0 0 0 + 8 3 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 19 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 19 14 2 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102.2422 26.3843 -11.7244 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.7879 25.3966 -10.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5052 25.7789 -9.6708 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9630 24.7893 -8.7412 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6706 23.4776 -8.9432 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0513 23.0980 -10.1347 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6048 24.0785 -11.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7487 23.4591 -12.3485 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2 16 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 6 0 0 0 + 6 16 1 0 0 0 0 + 7 15 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 15 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 17 1 1 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 17 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 24 0 0 1 0 0 0 0 0999 V2000 + 104.2005 26.1382 -10.0691 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.0377 25.5616 -10.7400 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1808 26.3303 -11.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4618 27.2450 -12.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7791 27.5989 -12.9559 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7319 26.6356 -13.1949 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.0236 27.0280 -13.6705 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1869 28.3564 -14.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6605 28.7877 -14.8501 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1744 29.1802 -14.1322 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9633 28.8020 -13.5525 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2091 27.9827 -12.7307 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1570 29.0112 -13.3697 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1940 27.2887 -12.1213 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.6668 26.3051 -11.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0253 25.7208 -10.4406 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7794 24.2778 -10.3166 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.9413 23.4316 -11.0929 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7656 22.1329 -10.7439 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2920 21.5533 -9.6223 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.3871 22.1692 -9.1437 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6534 23.6171 -9.4499 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 15 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 8 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 5 2 0 0 0 0 + 12 4 1 0 0 0 0 + 12 14 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 2 1 6 0 0 0 + 17 22 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 21 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 26 0 0 0 0 0 0 0 0999 V2000 + 107.1514 26.5349 -13.8822 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.9113 26.7753 -13.1517 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0699 27.7467 -13.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7955 27.8319 -13.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9202 27.0053 -12.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8638 27.5934 -12.1292 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9210 27.0465 -11.3676 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9801 25.8297 -11.1878 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1162 25.0434 -11.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3549 23.7953 -10.8866 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5454 23.0878 -10.5198 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2807 23.3287 -10.9696 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0147 25.6681 -12.4772 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3913 29.0694 -14.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2666 29.4969 -14.3858 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4778 29.6044 -14.7891 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5841 29.0047 -14.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7398 29.1687 -14.8146 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1699 26.3774 -11.8477 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0303 25.4268 -11.3886 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.2570 25.2414 -9.9640 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5219 26.0063 -9.0333 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.6687 26.8261 -9.5578 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.5115 27.0535 -10.8306 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 19 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 13 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 12 10 2 0 0 0 0 + 13 9 1 0 0 0 0 + 14 4 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 14 1 0 0 0 0 + 17 3 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 20 2 0 0 0 0 + 19 24 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 23 0 0 0 0 0 0 0 0999 V2000 + 105.0314 27.7781 -13.5204 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.2259 27.1004 -12.5609 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9466 27.4076 -12.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8908 26.8244 -12.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7971 25.5482 -11.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5395 24.4146 -11.9860 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3778 23.0385 -11.2010 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3335 22.8820 -10.6935 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.7702 23.9451 -10.2305 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.9794 25.2170 -10.5838 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7099 27.6005 -12.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.4678 27.3280 -12.0924 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0716 28.6933 -12.9132 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.4042 28.6850 -13.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0858 29.5512 -13.5551 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0087 26.4027 -11.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3309 26.0486 -11.8072 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.0828 25.3907 -10.8194 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4984 25.2184 -9.5638 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.2506 25.6820 -9.3102 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5202 26.2278 -10.3706 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 16 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 10 2 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 4 1 0 0 0 0 + 13 11 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 3 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 21 1 0 0 0 0 + 17 16 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 21 20 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 27 0 0 1 0 0 0 0 0999 V2000 + 108.5731 30.8625 -15.5904 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.9830 30.6962 -13.8170 S 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6609 29.6046 -13.3801 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.4928 29.9312 -13.3149 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4402 28.9273 -13.2788 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.3969 27.9657 -13.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2382 27.2546 -13.0677 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9778 27.5657 -12.7983 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0840 26.8664 -12.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2819 25.5857 -11.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4982 24.9463 -11.3988 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6897 23.7440 -10.7143 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5754 23.1141 -10.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7471 21.8203 -9.5966 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8245 21.2996 -9.5327 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8190 21.3481 -8.9984 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3706 23.6802 -10.2586 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2184 24.9605 -10.8017 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8393 27.5924 -12.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.7925 27.3502 -11.6849 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0395 28.7177 -13.0071 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2802 28.6442 -13.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8666 29.3645 -14.3129 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6658 27.7725 -13.0290 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7887 28.6226 -12.8816 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 1 0 0 0 + 3 4 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 24 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 18 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 16 2 0 0 0 0 + 17 13 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 9 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 19 1 0 0 0 0 + 22 21 1 0 0 0 0 + 22 8 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 25 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 26 28 0 0 0 0 0 0 0 0999 V2000 + 100.1986 26.0964 -11.6126 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9597 26.8057 -11.9943 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6341 27.9297 -12.4910 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.7289 28.5301 -12.9997 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7771 29.5579 -13.6865 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8952 27.7349 -12.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2719 28.0670 -13.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3377 27.3449 -12.6091 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.6760 27.7137 -12.8307 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8696 28.9088 -13.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.2590 29.3371 -13.8650 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.3468 30.3282 -14.5674 O 0 0 0 0 0 0 0 0 0 0 0 0 + 109.1296 28.6833 -13.3327 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8886 29.6681 -14.0152 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5951 29.2500 -13.6891 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4351 26.7258 -12.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0936 25.6414 -11.7121 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9414 24.8121 -10.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2414 24.0465 -11.1655 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8628 22.8587 -10.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6289 21.8932 -11.0707 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3432 22.3012 -9.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9619 21.1042 -9.1536 O 0 0 0 0 0 1 0 0 0 0 0 0 + 103.5010 22.7819 -9.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5509 21.7569 -8.3390 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5888 24.2631 -9.5063 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 16 2 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 13 2 0 0 0 0 + 12 11 2 0 0 0 0 + 14 15 1 0 0 0 0 + 14 10 2 0 0 0 0 + 15 7 2 0 0 0 0 + 16 2 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 26 1 0 0 0 0 + 19 18 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 22 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 25 1 0 0 0 0 + 26 24 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 26 0 0 0 0 0 0 0 0999 V2000 + 103.5450 20.8883 -9.1894 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.2730 21.3066 -9.2729 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2478 22.5313 -9.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9921 23.1239 -9.8289 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7952 24.3400 -10.4570 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7982 25.0263 -11.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6038 26.2932 -11.7732 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4600 26.9883 -12.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6953 26.5890 -12.9656 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7702 27.4555 -12.9563 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8319 28.6640 -12.2292 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9702 29.4798 -12.2398 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.0580 29.0899 -13.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.2876 30.3514 -13.3540 S 0 0 0 0 0 0 0 0 0 0 0 0 + 109.5544 29.2839 -14.0466 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.0548 27.8427 -13.6469 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9451 27.0645 -13.6102 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7889 28.2210 -12.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2292 29.0726 -13.7156 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5658 28.2234 -12.5336 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.3584 27.0930 -11.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.3508 26.7761 -11.2602 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0441 24.4729 -10.9313 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2823 23.2202 -10.3094 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 23 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 13 2 0 0 0 0 + 17 10 2 0 0 0 0 + 18 20 1 0 0 0 0 + 18 8 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 7 1 0 0 0 0 + 21 22 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 27 0 0 1 0 0 0 0 0999 V2000 + 107.8375 29.6706 -15.0588 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.6539 28.5281 -14.4866 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4225 28.4933 -13.9428 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3980 29.3695 -14.2044 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1729 29.0311 -13.6804 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8854 27.8122 -13.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5266 27.5452 -12.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1111 26.5058 -12.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8620 25.4110 -11.7805 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6373 24.3021 -11.1009 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.0356 24.4702 -9.9337 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.5450 23.3486 -9.1652 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1580 22.0794 -9.5281 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2465 22.1010 -10.2787 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.8769 20.7967 -10.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5827 19.7758 -9.4581 O 0 0 0 0 0 1 0 0 0 0 0 0 + 104.5524 20.7560 -11.2028 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1037 22.9883 -11.2414 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.6276 26.7414 -11.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9215 26.1519 -11.0872 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2812 27.8355 -12.1564 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3288 28.4105 -12.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3221 29.4410 -13.3768 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9356 27.0204 -12.8396 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2647 27.2782 -13.2981 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 24 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 19 1 0 0 0 0 + 10 9 1 1 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 6 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 17 15 2 0 0 0 0 + 18 10 1 0 0 0 0 + 18 14 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 19 1 0 0 0 0 + 22 7 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 2 0 0 0 0 + 25 24 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 27 0 0 0 0 0 0 0 0999 V2000 + 109.4388 27.0146 -13.3650 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.7336 28.1548 -13.7937 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3929 28.1202 -13.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6657 29.1741 -13.7942 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.2931 29.0404 -13.7028 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.6588 27.8995 -13.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1971 27.8794 -13.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4993 26.9348 -12.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9204 25.6250 -12.1707 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.4928 24.8616 -11.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0863 24.0504 -10.0210 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4315 22.9069 -9.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3163 21.4190 -8.9458 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1641 23.0604 -9.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3557 22.1760 -8.8882 O 0 0 0 0 0 1 0 0 0 0 0 0 + 100.6836 24.2644 -9.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.2229 24.9361 -9.0071 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5071 25.0076 -10.6905 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0651 27.3770 -12.6195 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2311 26.5553 -12.6537 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0440 28.5865 -13.1403 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2965 28.9613 -13.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6351 29.9744 -14.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4706 26.9022 -12.7072 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8361 26.9395 -12.9137 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 24 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 18 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 14 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 14 2 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 1 0 0 0 0 + 19 8 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 19 1 0 0 0 0 + 22 21 1 0 0 0 0 + 22 7 1 0 0 0 0 + 23 22 2 0 0 0 0 + 25 24 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 25 0 0 1 0 0 0 0 0999 V2000 + 108.2059 29.5225 -14.3968 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.9639 28.2600 -13.8065 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6017 28.1437 -13.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6759 29.0410 -13.8124 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.3567 28.6795 -13.6226 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9619 27.5429 -12.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5719 27.3817 -12.4988 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.0693 26.4604 -11.7406 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.8079 25.7170 -10.7777 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5252 24.4713 -10.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3686 23.7830 -9.3718 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0721 22.4995 -9.0173 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8640 21.8734 -9.4304 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2509 22.5796 -10.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1523 21.8479 -10.6658 O 0 0 0 0 0 1 0 0 0 0 0 0 + 101.5684 23.8965 -10.6143 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5948 26.7021 -11.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8758 26.1712 -10.9007 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3467 27.8119 -12.3828 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.4805 28.2735 -12.8845 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6147 29.2912 -13.5724 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9279 26.5574 -12.7857 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2248 26.8019 -13.1108 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 6 22 1 0 0 0 0 + 7 6 1 6 0 0 0 + 7 8 1 0 0 0 0 + 8 17 1 0 0 0 0 + 8 9 1 1 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 10 2 0 0 0 0 + 16 14 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 17 1 0 0 0 0 + 20 7 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 23 22 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 25 0 0 1 0 0 0 0 0999 V2000 + 109.1575 27.0059 -13.1223 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.3676 28.0654 -13.5140 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0086 27.8954 -13.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1106 28.8462 -13.7094 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.7632 28.6540 -13.4857 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2492 27.5177 -12.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8235 27.4622 -12.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2292 26.5123 -11.9635 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7687 25.2929 -11.6114 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3572 24.4609 -10.5849 C 0 0 2 0 0 3 0 0 0 0 0 0 + 101.4858 24.6141 -10.0154 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.8141 23.2787 -9.7234 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.2521 22.3327 -9.2631 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.4144 22.4205 -9.3077 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.3563 20.8433 -8.9033 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9151 23.6184 -9.6959 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.7718 26.8913 -11.9418 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8753 26.2075 -11.5320 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6511 28.0902 -12.4919 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.8173 28.4472 -12.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0315 29.4214 -13.6476 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1394 26.5228 -12.5848 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5041 26.6384 -12.8308 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 6 22 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 17 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 1 1 0 0 0 + 10 11 1 0 0 0 0 + 10 16 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 1 6 0 0 0 + 16 14 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 17 1 0 0 0 0 + 20 7 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 23 22 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 24 0 0 1 0 0 0 0 0999 V2000 + 108.8335 27.2421 -13.4169 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.9707 28.3376 -13.7089 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6550 28.0771 -13.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7025 28.9993 -13.7706 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.3634 28.7135 -13.5189 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9529 27.5718 -12.8425 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5502 27.3936 -12.4990 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.0345 26.4673 -11.7992 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.7266 25.7379 -10.7867 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3840 24.4286 -10.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5946 23.7545 -10.8944 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3054 22.4089 -10.7073 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.7747 21.9044 -9.4717 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7146 22.6054 -8.8613 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9975 23.9409 -9.1984 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5611 26.6884 -11.7595 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.7448 26.0149 -11.1715 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3404 27.8250 -12.4122 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.4777 28.3028 -12.8697 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5937 29.2972 -13.5836 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9145 26.6104 -12.5996 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2529 26.8278 -12.8985 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 22 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 6 21 1 0 0 0 0 + 7 6 1 1 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 8 9 1 1 0 0 0 + 9 10 2 0 0 0 0 + 10 15 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 17 2 0 0 0 0 + 18 16 1 0 0 0 0 + 19 7 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 22 21 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 25 0 0 1 0 0 0 0 0999 V2000 + 109.7190 26.2138 -12.6308 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.3565 27.6296 -13.2890 S 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6226 27.8261 -13.0592 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.8969 28.7880 -13.3912 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5437 28.7254 -13.4759 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.8621 27.9460 -12.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5232 28.0759 -13.1740 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5279 27.5132 -12.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3385 26.4415 -11.8698 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2222 25.3384 -11.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4080 24.8355 -10.2703 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0978 23.7843 -9.9380 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.7166 23.0862 -10.9427 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6453 21.6574 -11.0660 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5340 23.6617 -12.3618 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8063 24.7031 -12.7524 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9480 26.4592 -11.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4755 25.7438 -10.4567 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3801 27.4879 -11.9885 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.2351 28.2124 -12.6652 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1375 29.2263 -13.2654 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4942 27.4738 -12.0270 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0416 27.1387 -12.1956 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 1 0 0 0 + 3 23 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 22 1 0 0 0 0 + 7 6 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 9 17 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 13 2 0 0 0 0 + 16 15 1 0 0 0 0 + 16 10 2 0 0 0 0 + 17 18 2 0 0 0 0 + 19 17 1 0 0 0 0 + 20 8 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 23 22 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 27 0 0 1 0 0 0 0 0999 V2000 + 102.3956 29.1153 -13.9758 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0277 28.3249 -13.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7812 28.1859 -12.7586 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.6424 27.0603 -12.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.6615 26.7170 -11.4334 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9510 26.3990 -11.8984 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.2493 25.1341 -11.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4891 24.6222 -11.0996 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7863 23.4247 -10.4178 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7299 22.7080 -9.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9677 21.1001 -9.3461 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4720 23.2677 -9.8605 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2541 24.4466 -10.5449 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7936 27.1595 -12.5715 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.0546 26.8116 -13.0057 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0822 27.7413 -13.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0808 28.9640 -12.6423 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1156 29.9331 -12.8595 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.1454 29.5469 -13.7207 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0087 30.8016 -14.4573 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3495 28.2422 -13.9214 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.7110 27.8465 -14.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.4817 28.4820 -15.0376 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.8365 26.5954 -14.2720 O 0 0 0 0 0 1 0 0 0 0 0 0 + 106.2706 27.3531 -13.8302 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 7 1 6 0 0 0 + 7 8 2 0 0 0 0 + 7 13 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 12 10 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 1 6 0 0 0 + 14 6 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 25 1 0 0 0 0 + 21 19 2 0 0 0 0 + 22 24 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 2 0 0 0 0 + 25 16 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 26 0 0 0 0 0 0 0 0999 V2000 + 102.8694 29.3945 -13.9205 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3281 28.5736 -13.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0710 28.6156 -12.8571 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.7603 27.4658 -12.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.6577 27.1361 -11.8983 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0105 26.6758 -11.9961 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0993 25.4032 -11.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9541 24.8103 -10.7303 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9869 23.6601 -9.9573 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1909 23.0306 -9.7632 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5202 21.4348 -9.0713 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3417 23.6769 -10.1500 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2808 24.7882 -11.0053 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9641 27.3334 -12.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2138 26.8699 -12.9098 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3395 27.7122 -13.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3522 28.9698 -12.6312 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4776 29.8409 -12.8919 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5969 29.2931 -13.3954 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.7311 28.0087 -13.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.0712 27.3295 -13.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.0901 27.8942 -13.8198 O 0 0 0 0 0 0 0 0 0 0 0 0 + 109.0749 26.0598 -13.6151 O 0 0 0 0 0 1 0 0 0 0 0 0 + 106.6145 27.2144 -13.4508 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 13 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 10 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 6 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 24 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 23 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 24 16 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 26 0 0 0 0 0 0 0 0999 V2000 + 100.7903 25.1328 -11.5863 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3155 26.2113 -11.8981 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6862 27.2725 -12.1738 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.5722 28.1515 -12.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2850 29.1909 -13.1527 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9119 27.5826 -12.7409 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1297 28.2114 -13.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0641 29.3855 -14.0010 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.2130 29.8776 -14.6083 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4149 29.2822 -14.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.8122 29.8418 -15.3394 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4739 28.1632 -13.7678 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.3428 27.7411 -13.0134 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8099 26.4651 -12.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7946 25.6740 -11.5865 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8273 24.7878 -10.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3393 24.6124 -9.3267 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.6271 23.3237 -8.9746 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1831 23.0528 -7.3353 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3936 22.3100 -9.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8551 21.1846 -8.9234 O 0 0 0 0 0 1 0 0 0 0 0 0 + 103.5717 22.4594 -10.6618 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2840 20.9258 -11.3997 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1455 23.7697 -11.0360 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 4 1 0 0 0 0 + 6 14 2 0 0 0 0 + 7 13 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 2 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 20 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 20 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 22 1 0 0 0 0 + 24 16 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 25 0 0 1 0 0 0 0 0999 V2000 + 101.9970 29.2485 -13.5999 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6941 28.3103 -12.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5012 28.0654 -12.4584 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.4726 26.9236 -11.7427 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.5307 26.4602 -11.1370 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8127 26.3319 -11.7441 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.2362 25.0951 -11.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3332 24.3640 -10.3158 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6490 23.1430 -9.7406 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9107 22.7074 -9.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1990 21.1138 -9.2529 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9206 23.5060 -10.3340 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5008 24.6200 -11.1273 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5242 27.1767 -12.4364 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.7272 26.9129 -13.0478 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7375 27.8103 -13.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8002 28.9903 -12.5944 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.8937 29.8884 -12.8194 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8317 29.5588 -13.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6551 30.5391 -14.1011 O 0 0 0 0 0 1 0 0 0 0 0 0 + 106.7507 28.4040 -14.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.3217 28.0346 -15.1387 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7419 27.5098 -14.2067 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 0 0 0 0 + 6 7 1 1 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 10 2 0 0 0 0 + 13 7 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 6 0 0 0 + 14 6 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 19 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 16 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 24 0 0 1 0 0 0 0 0999 V2000 + 102.2700 29.4469 -13.7998 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9171 28.5467 -13.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6657 28.3626 -12.6421 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.5747 27.2055 -11.9811 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.5854 26.7421 -11.5256 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9006 26.6152 -11.8811 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.2551 25.3739 -11.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5124 24.8888 -11.1307 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8168 23.7706 -10.2794 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7514 23.0413 -9.6996 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0731 21.4253 -9.1970 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5397 23.5081 -9.7512 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2832 24.6843 -10.4593 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6744 27.3995 -12.5970 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.8820 27.1081 -13.1222 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.9325 27.8605 -13.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0338 29.1210 -12.6217 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2296 29.8119 -12.7905 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.1501 29.4926 -13.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0167 30.4226 -14.3781 O 0 0 0 0 0 1 0 0 0 0 0 0 + 107.0348 28.3772 -14.5692 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9556 27.5341 -14.2169 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 7 1 6 0 0 0 + 7 8 2 0 0 0 0 + 7 13 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 12 10 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 1 6 0 0 0 + 14 6 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 19 2 0 0 0 0 + 22 16 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 24 0 0 1 0 0 0 0 0999 V2000 + 102.3072 29.4705 -13.5722 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9498 28.4815 -12.9832 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7203 28.2616 -12.5859 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.6381 27.1099 -11.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.6615 26.6244 -11.4351 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9602 26.5042 -11.8306 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.3310 25.2582 -11.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5813 24.7465 -11.2205 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9370 23.5645 -10.4569 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9053 22.8510 -9.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2429 21.2690 -9.2890 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6898 23.3514 -9.7806 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3900 24.5396 -10.4476 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7267 27.3132 -12.5323 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.9835 26.9853 -13.1280 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.9908 27.9151 -13.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0564 29.1473 -12.4974 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2149 29.9459 -12.6745 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.1609 29.6712 -13.5134 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.0966 28.4890 -14.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.1670 28.3456 -14.9996 O 0 0 0 0 0 1 0 0 0 0 0 0 + 106.0013 27.6202 -14.1772 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 7 1 6 0 0 0 + 7 13 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 12 1 0 0 0 0 + 10 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 1 6 0 0 0 + 14 6 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 16 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 24 0 0 1 0 0 0 0 0999 V2000 + 100.4392 28.7987 -12.9403 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8620 27.7937 -12.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2797 26.8089 -11.7558 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.1712 25.9228 -11.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9629 24.9305 -10.6049 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4813 26.4198 -11.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6913 25.6664 -11.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6967 24.3107 -11.6792 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5953 23.2809 -11.8021 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.6662 23.6250 -11.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6348 23.3014 -12.0770 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7831 25.1378 -10.5367 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.7906 26.1336 -10.6620 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3146 27.5530 -12.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0970 28.4507 -12.7211 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4214 28.4101 -13.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0895 29.5547 -13.2240 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2383 29.6789 -13.8246 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9567 28.5619 -14.1431 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2666 27.4109 -14.4025 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.6231 26.2450 -14.0474 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8671 27.3706 -13.9146 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 14 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 4 1 0 0 0 0 + 7 13 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 6 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 20 21 1 1 0 0 0 + 20 22 1 0 0 0 0 + 22 16 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 21 0 0 1 0 0 0 0 0999 V2000 + 100.8690 25.3640 -11.9159 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7138 26.5678 -11.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6635 27.4766 -11.9537 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2992 27.9516 -12.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7291 28.4736 -12.5301 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0859 26.7079 -12.0120 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.5703 26.1721 -12.0327 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.1461 25.5053 -11.8053 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.0275 24.8344 -12.1424 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.8472 24.1697 -11.8404 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.5395 23.4101 -12.0931 Cl 0 0 0 0 0 15 0 0 0 0 0 0 + 106.1226 24.7956 -12.0638 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.3371 26.2015 -12.7220 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1634 26.0470 -11.7351 C 0 0 2 0 0 0 0 0 0 0 0 0 + 102.1806 24.8510 -10.9524 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.7772 23.9976 -10.6014 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.9063 23.2123 -9.7597 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.3191 22.4903 -9.4938 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9522 22.5671 -9.9411 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5081 22.3924 -10.4672 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6812 23.3553 -10.8236 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 14 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 2 2 3 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 4 1 1 0 0 0 + 6 14 1 0 0 0 0 + 7 13 1 6 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 6 0 0 0 + 12 10 3 0 0 0 0 + 13 8 1 0 0 0 0 + 14 15 1 1 0 0 0 + 15 16 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 20 18 1 0 0 0 0 + 21 16 1 0 0 0 0 + 21 17 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 27 0 0 1 0 0 0 0 0999 V2000 + 108.5810 31.7637 -14.4355 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.7879 30.6745 -14.4304 S 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2822 29.7904 -14.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2247 30.2064 -13.2626 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.1647 29.3294 -12.9550 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.1531 28.0410 -13.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1747 27.1043 -13.3379 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9708 27.3763 -12.7720 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.2345 26.6070 -12.0086 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.6333 25.3938 -11.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9569 25.0150 -11.1724 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.3853 23.9650 -10.3403 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4030 23.1042 -9.8332 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0792 23.3934 -10.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1034 22.5161 -9.5437 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3872 21.4007 -9.1411 O 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9874 23.0526 -9.2618 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6943 24.5782 -10.7309 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9240 27.2326 -11.9533 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9526 26.9058 -11.3416 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9243 28.3604 -12.6827 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0857 28.4821 -13.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4065 29.2114 -14.2274 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3308 27.6971 -14.2662 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.2585 28.4555 -14.5807 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 1 0 0 0 0 + 8 7 1 6 0 0 0 + 8 9 1 0 0 0 0 + 9 19 1 0 0 0 0 + 9 10 1 1 0 0 0 + 10 11 2 0 0 0 0 + 10 18 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 16 2 0 0 0 0 + 18 14 2 0 0 0 0 + 19 20 2 0 0 0 0 + 21 19 1 0 0 0 0 + 22 8 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 6 2 0 0 0 0 + 25 24 1 0 0 0 0 + 25 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 29 0 0 1 0 0 0 0 0999 V2000 + 100.5721 25.4744 -11.0209 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0483 26.3773 -11.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5188 27.3503 -12.2727 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.4560 28.1046 -12.8874 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4303 29.2125 -13.5685 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7485 27.5311 -12.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0667 28.0998 -12.9921 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1632 28.0556 -12.1006 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2604 28.8761 -12.1499 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4835 29.5717 -13.3163 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.4815 29.4345 -14.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8331 29.8391 -15.6783 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7819 30.5717 -15.8719 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9359 29.8930 -16.3352 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2641 28.9372 -14.0085 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4850 26.4016 -11.9688 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3464 25.4218 -11.7235 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2484 24.3429 -10.9611 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.0115 24.6566 -9.6661 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0343 23.9319 -8.9957 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0519 22.4565 -9.2701 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2636 20.9336 -8.9377 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9343 22.1789 -9.9646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0966 20.7700 -9.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4009 20.4650 -11.2558 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4842 19.9441 -9.4097 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6295 22.9958 -11.0452 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 16 2 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 12 2 0 0 0 0 + 15 7 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 2 1 0 0 0 0 + 18 17 1 1 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 20 1 0 0 0 0 + 23 21 2 0 0 0 0 + 24 23 1 0 0 0 0 + 24 26 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 22 1 0 0 0 0 + 27 18 1 0 0 0 0 + 27 23 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 26 28 0 0 1 0 0 0 0 0999 V2000 + 103.3626 29.1156 -14.6029 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6490 28.6716 -13.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3906 28.9632 -13.2379 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0253 27.8909 -12.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0031 27.8505 -11.8849 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1390 26.9530 -12.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1643 25.6542 -11.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9526 25.1386 -11.2146 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8914 23.9410 -10.5231 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0221 23.3010 -10.1949 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2332 23.8857 -10.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4029 23.5119 -9.7011 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1829 22.1102 -9.5553 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8502 24.6370 -9.0442 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2803 24.9507 -11.3480 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1371 27.4327 -13.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3289 26.7850 -13.3763 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6059 27.5406 -13.1270 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.7925 27.2643 -12.5121 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.0380 27.5221 -12.7552 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.2112 28.6491 -13.1077 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1319 29.1478 -13.2973 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.2417 30.5089 -13.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7138 31.1028 -13.7716 O 0 0 0 0 0 1 0 0 0 0 0 0 + 108.2743 30.8432 -14.0421 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7493 28.7879 -12.9077 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 16 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 15 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 14 2 0 0 0 0 + 15 11 1 0 0 0 0 + 16 6 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 1 0 0 0 + 18 26 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 1 0 0 0 + 22 21 1 0 0 0 0 + 22 26 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 23 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 23 0 0 1 0 0 0 0 0999 V2000 + 100.4817 27.8909 -12.5630 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4204 27.8709 -12.7490 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.9705 28.0692 -12.7885 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4682 26.9004 -13.2379 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2593 26.3599 -12.6287 O 0 0 0 0 0 1 0 0 0 0 0 0 + 103.2515 26.3001 -12.9882 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.3906 25.0229 -12.8828 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.1313 23.7947 -11.8802 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5843 22.6333 -11.1458 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7417 22.5984 -11.3315 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.4418 23.8848 -12.4072 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5152 23.5403 -12.4613 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0614 22.5818 -12.2882 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3390 22.9050 -13.1088 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2231 24.4304 -12.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9137 27.0803 -12.7506 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.7521 26.8522 -12.2550 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6732 26.0640 -11.1061 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.9869 27.4690 -11.5923 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5848 27.2253 -12.0010 C 0 0 2 0 0 0 0 0 0 0 0 0 + 104.3887 27.6811 -12.6064 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.4846 27.4813 -11.9267 O 0 0 0 0 0 1 0 0 0 0 0 0 + 102.1447 25.7131 -10.3022 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3492 28.1102 -12.4436 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6637 25.7766 -10.7205 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 24 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 1 2 0 0 0 0 + 4 16 1 0 0 0 0 + 4 5 1 0 0 0 0 + 7 15 2 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 11 1 0 0 0 0 + 15 8 1 0 0 0 0 + 16 6 1 1 0 0 0 + 16 17 1 0 0 0 0 + 17 20 1 0 0 0 0 + 17 19 1 0 0 0 0 + 18 23 1 0 0 0 0 + 20 21 1 6 0 0 0 + 20 22 1 0 0 0 0 + 20 19 1 0 0 0 0 + 25 23 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 26 0 0 1 0 0 0 0 0999 V2000 + 102.1243 29.2822 -13.8120 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9454 28.3218 -13.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8136 27.9243 -12.5362 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0007 26.7613 -11.8958 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0971 26.1101 -11.3860 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4147 26.3782 -11.9595 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.0291 25.2348 -11.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4022 25.1270 -11.1751 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.9675 24.3556 -10.0993 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2633 23.2565 -9.7018 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8972 23.2196 -10.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2738 22.0284 -9.5927 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5805 21.1355 -8.9705 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0232 22.1151 -9.7041 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3112 24.2722 -10.7068 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9795 27.3189 -12.7184 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.0988 27.1781 -13.4075 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.9664 28.1916 -13.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9183 29.4538 -13.0761 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9515 30.4159 -13.4500 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9556 30.1083 -14.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6316 31.1658 -14.9487 O 0 0 0 0 0 1 0 0 0 0 0 0 + 106.9279 28.9285 -14.9957 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.0068 27.9608 -14.6577 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 16 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 0 0 0 0 + 6 7 1 1 0 0 0 + 7 8 2 0 0 0 0 + 7 15 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 12 2 0 0 0 0 + 15 11 2 0 0 0 0 + 16 17 1 6 0 0 0 + 16 6 1 0 0 0 0 + 18 17 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 21 2 0 0 0 0 + 24 18 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 24 0 0 1 0 0 0 0 0999 V2000 + 101.3827 29.3552 -13.3191 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3233 28.6375 -13.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4113 28.4929 -14.6149 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7932 27.9784 -14.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6851 27.7126 -15.0561 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7129 26.9867 -13.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5330 25.8850 -12.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7625 25.4144 -11.9446 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1232 24.9714 -11.5108 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.9510 24.3706 -12.5227 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6094 24.4918 -12.9662 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.0868 23.3131 -12.5767 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5845 22.2142 -12.1762 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2310 23.2152 -12.9512 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4418 25.2677 -13.4539 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6970 27.3857 -12.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2406 26.9123 -11.7356 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0263 27.1211 -11.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3889 26.5687 -10.9350 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.3117 26.6120 -10.5957 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.1259 27.4938 -11.0383 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3839 28.4515 -11.2016 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.7945 29.9877 -12.1036 O 0 0 0 0 0 1 0 0 0 0 0 0 + 100.5569 27.7784 -11.5857 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1 23 1 0 0 0 0 + 2 1 1 0 0 0 0 + 2 16 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 16 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 10 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 12 2 0 0 0 0 + 15 7 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 21 20 2 0 0 0 0 + 24 18 1 0 0 0 0 + 24 22 1 1 0 0 0 + 24 21 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 26 0 0 1 0 0 0 0 0999 V2000 + 101.8948 29.1262 -13.7209 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8623 28.1788 -12.9369 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8297 27.6366 -12.3741 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.2026 26.5074 -11.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3718 25.7625 -11.3386 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6397 26.3232 -11.9861 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.3965 25.2285 -11.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7121 25.2812 -11.2829 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.5683 24.0958 -11.1133 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.9961 22.9931 -10.6517 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5823 23.0154 -10.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9858 22.0328 -9.7191 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4287 21.1216 -9.3865 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8012 22.0849 -9.5764 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7949 24.1481 -10.8624 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0777 27.4230 -12.5370 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.2306 27.6636 -12.9737 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8531 28.7836 -13.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5074 29.7898 -13.1999 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4345 30.5448 -14.1376 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5051 30.4315 -14.4969 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9555 29.9191 -14.1010 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.3488 30.6103 -14.7223 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1435 28.9662 -13.6321 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 16 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 0 0 0 0 + 6 7 1 1 0 0 0 + 7 8 2 0 0 0 0 + 7 15 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 13 2 0 0 0 0 + 15 11 2 0 0 0 0 + 16 17 1 6 0 0 0 + 16 6 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 6 0 0 0 + 22 24 1 0 0 0 0 + 24 18 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 25 0 0 1 0 0 0 0 0999 V2000 + 101.5527 29.6338 -13.1055 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7839 28.6345 -12.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9174 28.0016 -12.5147 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3257 26.9735 -12.6939 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.0751 26.5884 -13.7826 O 0 0 0 0 0 1 0 0 0 0 0 0 + 102.8292 26.8966 -12.6439 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.5021 25.7647 -12.7203 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.8326 25.0171 -12.0036 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.6536 24.0049 -12.2115 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.7202 23.5425 -12.6522 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0095 24.1742 -13.2022 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.4122 25.2529 -14.0787 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0978 26.1191 -15.2824 O 0 0 0 0 0 15 0 0 0 0 0 0 + 106.9909 24.7786 -13.8617 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6059 24.8165 -13.2232 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.1480 28.0481 -12.8307 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.4378 28.6574 -12.9381 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6747 28.2496 -12.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8560 27.5957 -11.4137 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.7994 26.9339 -10.3123 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.8778 26.9507 -10.5872 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.9602 27.6856 -11.7525 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.7558 28.4182 -12.5487 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 4 3 1 0 0 0 0 + 6 7 1 6 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 9 1 0 0 0 0 + 12 14 2 0 0 0 0 + 15 11 1 0 0 0 0 + 15 7 1 0 0 0 0 + 15 8 1 0 0 0 0 + 16 6 1 0 0 0 0 + 16 2 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 18 2 0 0 0 0 + 23 22 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 26 0 0 0 0 0 0 0 0999 V2000 + 105.5415 24.5825 -9.7091 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.6657 23.5585 -9.3478 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4498 23.7757 -9.9485 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4198 22.9470 -9.5246 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1429 23.2660 -9.8122 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8619 24.4105 -10.5401 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8845 25.1936 -11.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5552 26.4289 -11.8334 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3438 27.1538 -12.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5947 26.7962 -13.0116 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6262 27.6798 -13.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7970 27.2298 -13.8931 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.7804 28.0418 -14.2086 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.7473 29.3802 -13.7401 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.9477 30.5873 -14.2050 S 0 0 0 0 0 0 0 0 0 0 0 0 + 109.1301 29.4097 -15.1210 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.7371 29.8188 -12.9483 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.6450 28.9457 -12.6948 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5547 28.3473 -13.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9090 29.0310 -14.0235 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3484 28.2825 -12.4864 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.2498 27.1165 -11.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.2656 26.7170 -11.2010 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1798 24.7523 -10.9133 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 24 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 22 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 18 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 17 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 9 1 0 0 0 0 + 19 21 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 24 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 26 28 0 0 0 0 0 0 0 0999 V2000 + 106.1368 30.5484 -15.4852 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.9868 29.7560 -14.8989 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4610 28.7651 -14.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2709 27.7247 -13.7193 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.7425 26.6296 -13.0773 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.4378 26.6353 -12.7511 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5440 27.6189 -13.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0933 27.6356 -12.8995 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4214 26.6931 -12.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0417 25.3532 -11.9432 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6261 24.5119 -10.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3559 23.4384 -10.3436 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8421 22.5852 -9.6563 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3587 22.5122 -9.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5947 21.0926 -9.0452 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7502 23.6187 -9.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.3959 23.9616 -9.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.9225 23.5976 -8.6081 O 0 0 0 0 0 1 0 0 0 0 0 0 + 98.5661 24.5589 -10.3111 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4221 24.7052 -10.5636 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9988 27.1319 -12.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2639 26.4296 -12.2211 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8882 28.2757 -12.8639 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1191 28.6607 -13.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3887 29.6370 -13.8889 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0903 28.6755 -13.8587 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 26 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 20 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 14 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 17 2 0 0 0 0 + 20 16 1 0 0 0 0 + 21 9 1 0 0 0 0 + 21 22 2 0 0 0 0 + 23 21 1 0 0 0 0 + 24 8 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 7 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 27 0 0 0 0 0 0 0 0999 V2000 + 106.2079 30.7106 -14.6268 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.0058 29.8655 -14.2206 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3946 28.7818 -13.6682 C 0 0 0 0 0 0 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-12.6245 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0252 28.5099 -13.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3128 29.5015 -13.7525 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9959 28.6126 -13.6277 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 25 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 2 0 0 0 0 + 9 20 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 19 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 18 2 0 0 0 0 + 16 17 1 0 0 0 0 + 19 15 2 0 0 0 0 + 20 21 2 0 0 0 0 + 22 20 1 0 0 0 0 + 23 8 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 7 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 27 0 0 1 0 0 0 0 0999 V2000 + 108.5149 30.0061 -14.5209 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.1923 30.0589 -14.4259 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6797 28.9743 -13.8189 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3971 27.8964 -13.4408 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8172 26.7978 -12.8081 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.4362 26.8030 -12.6485 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.6516 27.8040 -13.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1881 27.8168 -12.9715 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4625 26.8624 -12.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8006 25.5302 -12.1833 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3652 24.7797 -11.1054 C 0 0 2 0 0 3 0 0 0 0 0 0 + 101.4383 25.3428 -10.2067 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.7541 24.3822 -9.5066 C 0 0 2 0 0 3 0 0 0 0 0 0 + 99.6362 25.2173 -8.3239 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1820 23.0445 -9.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2695 22.2570 -8.6596 O 0 0 0 0 0 1 0 0 0 0 0 0 + 102.3078 22.7732 -9.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0275 21.2237 -9.3301 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0008 23.6933 -10.3557 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0365 27.3670 -12.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0816 26.6235 -12.4087 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0318 28.5685 -13.0909 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3106 28.9132 -13.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6127 29.9308 -13.8850 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2909 28.8689 -13.7265 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 25 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 1 1 0 0 0 + 11 19 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 14 1 1 0 0 0 + 15 16 1 0 0 0 0 + 17 15 2 0 0 0 0 + 17 18 1 0 0 0 0 + 19 17 1 0 0 0 0 + 20 9 1 0 0 0 0 + 20 21 2 0 0 0 0 + 22 20 1 0 0 0 0 + 23 22 1 0 0 0 0 + 23 8 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 7 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 25 0 0 0 0 0 0 0 0999 V2000 + 106.5634 30.3858 -13.9958 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.3018 29.2089 -13.8376 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5418 28.1986 -13.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1754 26.9644 -13.2560 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4363 25.7995 -12.9164 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.1346 25.9798 -12.4622 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.4378 27.1795 -12.7241 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9905 27.3295 -12.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1980 26.4273 -12.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5221 25.1247 -11.7001 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8926 24.3411 -10.7747 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0568 24.8703 -9.9439 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2493 23.9855 -9.1894 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4858 22.6009 -9.1884 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6857 22.2575 -9.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1894 20.9911 -9.1320 O 0 0 0 0 0 1 0 0 0 0 0 0 + 102.2435 23.1132 -10.3134 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8101 27.0056 -12.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8253 26.3720 -12.0264 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9094 28.2253 -12.6962 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1864 28.4934 -12.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5873 29.5231 -13.4213 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1533 28.2265 -13.2229 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 23 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 2 0 0 0 0 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0 + 107.3723 27.7458 -13.3453 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5754 26.4690 -13.7226 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5093 25.5966 -13.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7819 23.9521 -13.6291 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1916 26.2186 -13.4567 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6836 28.4413 -12.9978 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8248 29.4075 -13.6903 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5910 27.8773 -12.5033 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.8562 26.7210 -11.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0971 25.9757 -11.2729 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1167 25.8154 -10.1819 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 23 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 17 1 0 0 0 0 + 17 11 2 0 0 0 0 + 18 9 1 0 0 0 0 + 18 20 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 8 1 0 0 0 0 + 21 22 2 0 0 0 0 + 23 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 25 0 0 0 0 0 0 0 0999 V2000 + 108.6449 31.2079 -13.4561 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.4601 30.2691 -14.0531 S 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9943 29.3353 -13.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0481 27.9571 -14.2050 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.0047 27.2538 -13.9354 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.8424 27.6835 -13.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7638 26.7962 -13.2029 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5404 27.1582 -12.7049 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7262 26.4831 -11.9271 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9869 25.2284 -11.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9449 24.5325 -10.5622 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1421 23.3882 -9.8363 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4287 22.9265 -9.6707 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4339 23.5778 -10.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0297 22.9316 -10.2136 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2370 24.6730 -11.1517 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4555 27.2241 -11.9082 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.4818 26.9256 -11.2679 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5778 28.3730 -12.6040 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.7756 28.3712 -13.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1585 28.9772 -14.2362 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8752 28.9424 -12.6998 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9393 29.8094 -12.9338 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 23 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 22 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 17 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 16 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 2 0 0 0 0 + 16 14 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 17 1 0 0 0 0 + 20 8 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 23 22 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 26 0 0 1 0 0 0 0 0999 V2000 + 103.1203 29.7506 -13.6510 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5437 28.7966 -13.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2727 28.8121 -13.0600 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.9469 27.6869 -12.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8516 27.5259 -12.2515 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1374 26.8632 -12.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1643 25.6128 -11.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3155 25.0280 -11.0128 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2658 23.8922 -10.2014 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0501 23.3006 -9.8933 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8801 23.9382 -10.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.3553 23.2374 -9.9222 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9668 25.0379 -11.0078 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1347 27.5845 -12.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5063 27.3864 -12.1487 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5767 28.0936 -12.6141 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6132 28.7607 -11.9773 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5099 29.6762 -12.5606 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6567 29.4450 -13.9059 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7657 28.5375 -14.6192 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.0688 27.8204 -15.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3927 27.0909 -15.9865 O 0 0 0 0 0 1 0 0 0 0 0 0 + 108.3999 28.0139 -16.2050 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4929 28.2170 -14.0206 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 13 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 13 11 2 0 0 0 0 + 14 15 1 0 0 0 0 + 14 6 2 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 1 0 0 0 + 20 24 1 0 0 0 0 + 20 19 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 21 2 0 0 0 0 + 24 16 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 26 0 0 1 0 0 0 0 0999 V2000 + 102.4375 29.4262 -13.6561 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0022 28.4727 -13.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7516 28.3770 -12.6991 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.5577 27.2327 -11.9989 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.5820 26.9341 -11.3822 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8179 26.5181 -11.8661 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.0508 25.2606 -11.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0210 24.6161 -10.4802 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1898 23.4345 -9.7805 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4286 22.9166 -9.6530 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4772 23.5187 -10.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9230 22.5963 -10.5532 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2278 24.5936 -11.2260 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6650 27.2270 -12.5867 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.8477 26.7436 -13.1832 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.9385 27.5538 -13.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1249 28.8036 -12.5892 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3355 29.4996 -12.7891 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.9394 30.4935 -11.7805 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1820 29.1779 -13.8372 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.1710 30.0542 -14.1266 O 0 0 0 0 0 1 0 0 0 0 0 0 + 106.9690 27.9766 -14.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.2784 27.6654 -15.5234 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8482 27.1420 -14.3184 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 7 1 6 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 7 2 0 0 0 0 + 13 11 1 0 0 0 0 + 14 15 1 6 0 0 0 + 14 6 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 17 2 0 0 0 0 + 18 19 1 0 0 0 0 + 20 18 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 20 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 16 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 25 0 0 1 0 0 0 0 0999 V2000 + 102.2082 29.4384 -13.7602 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8840 28.5256 -13.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6577 28.3434 -12.5931 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.5916 27.1910 -11.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.6258 26.7593 -11.3791 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9296 26.5615 -11.8890 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.2933 25.3422 -11.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5753 24.8958 -11.0899 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9501 23.9021 -10.1346 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9512 23.1042 -9.6121 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6469 23.4230 -9.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5203 22.3589 -9.1947 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3301 24.5914 -10.5399 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6950 27.3598 -12.5976 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.9111 27.0467 -13.1508 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.9173 27.9266 -13.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9831 29.1858 -12.7456 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1179 30.0307 -12.8349 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.0571 29.6846 -13.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.8461 30.6861 -14.2548 O 0 0 0 0 0 1 0 0 0 0 0 0 + 107.0194 28.4781 -14.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.4263 28.0562 -15.2943 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9675 27.5949 -14.2274 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 14 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 7 1 1 0 0 0 + 7 8 2 0 0 0 0 + 7 13 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 11 2 0 0 0 0 + 14 15 1 6 0 0 0 + 14 6 1 0 0 0 0 + 16 15 1 0 0 0 0 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0 0 0 0 0 2 0 0 0 0 0 0 + 105.1774 27.9212 -13.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2079 29.2398 -12.6605 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3176 30.1183 -12.8376 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.3702 29.7057 -13.4935 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.4931 28.3511 -13.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.7471 27.9445 -14.1994 O 0 0 0 0 0 1 0 0 0 0 0 0 + 106.3958 27.5697 -13.8022 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 13 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 11 2 0 0 0 0 + 14 6 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 16 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 29 0 0 1 0 0 0 0 0999 V2000 + 100.5827 26.8635 -11.9427 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5417 27.4191 -12.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2878 28.4930 -13.0747 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.4427 28.9913 -13.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4007 29.9990 -14.0932 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5197 28.1786 -12.9787 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.8868 28.6197 -12.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4994 28.5517 -11.6272 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9765 28.7155 -11.4966 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6370 29.4285 -12.4705 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8869 29.6850 -13.6053 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5879 29.1990 -13.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1620 29.2413 -15.1805 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7208 29.9888 -15.9553 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4006 28.3433 -15.5820 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9417 27.1602 -12.4329 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.4956 26.0361 -12.0144 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9491 25.0669 -11.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9485 25.1577 -10.5189 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4064 23.9586 -9.8946 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0316 22.8455 -9.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2122 21.5630 -9.0003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2353 22.8117 -10.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9676 21.5126 -10.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7416 20.5293 -9.4993 O 0 0 0 0 0 1 0 0 0 0 0 0 + 105.1037 21.6376 -10.3878 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6915 23.9510 -10.7929 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 16 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 1 0 0 0 + 6 16 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 7 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 13 2 0 0 0 0 + 16 17 1 6 0 0 0 + 17 18 1 0 0 0 0 + 18 27 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 21 2 0 0 0 0 + 24 25 1 0 0 0 0 + 26 24 2 0 0 0 0 + 27 23 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 26 28 0 0 0 0 0 0 0 0999 V2000 + 100.9965 27.1154 -12.8520 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9574 27.8573 -12.7991 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9933 28.9506 -13.4181 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2841 28.8709 -13.9901 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5433 29.5017 -15.0279 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0867 27.9532 -13.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4939 27.6932 -13.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9333 26.3771 -13.2809 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.3139 25.9891 -13.4083 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.2297 26.9734 -13.8169 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.7380 28.2757 -13.9077 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4079 28.5877 -13.5935 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0994 29.9997 -13.4552 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3614 30.3542 -12.2793 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8375 30.8152 -13.9546 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3144 27.3089 -12.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6323 26.2078 -11.8572 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8618 25.1538 -11.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6637 25.2889 -11.0591 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7981 24.5046 -10.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.0238 25.0989 -10.0247 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2719 23.4062 -9.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3926 22.6445 -8.9478 O 0 0 0 0 0 1 0 0 0 0 0 0 + 102.6194 23.2279 -9.7341 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2776 22.0339 -8.8086 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3955 24.0259 -10.5359 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 16 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 16 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 7 2 0 0 0 0 + 13 14 2 0 0 0 0 + 15 13 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 26 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 22 2 0 0 0 0 + 22 23 1 0 0 0 0 + 24 22 1 0 0 0 0 + 24 25 1 0 0 0 0 + 26 24 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 26 0 0 0 0 0 0 0 0999 V2000 + 101.8601 28.7584 -13.8548 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6766 27.9888 -12.9673 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4864 27.7048 -12.3301 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.5735 26.5424 -11.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.6666 25.8753 -11.5294 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9484 26.0462 -11.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3838 24.8507 -11.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5859 23.7578 -11.0553 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7927 22.6991 -10.1065 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8585 22.5773 -9.5729 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8885 23.4857 -9.7506 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6061 24.5876 -10.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4640 25.7379 -10.0848 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7808 26.8403 -9.8067 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6944 25.5795 -10.0068 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6044 26.8316 -12.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7268 26.6897 -13.2111 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7241 27.6386 -13.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7596 27.3723 -14.2685 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9243 28.2994 -14.1836 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.7054 29.6255 -13.6194 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.7671 29.7885 -12.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4483 31.0704 -12.2515 O 0 0 0 0 0 1 0 0 0 0 0 0 + 104.7752 28.8052 -12.6883 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 16 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 12 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 15 2 0 0 0 0 + 13 14 2 0 0 0 0 + 16 6 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 18 24 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 24 2 0 0 0 0 + 22 23 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 26 0 0 1 0 0 0 0 0999 V2000 + 101.7879 28.5648 -13.7760 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6550 27.6932 -12.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5630 27.3919 -12.2212 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.7629 26.3070 -11.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.7981 25.8629 -10.9129 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1897 25.9176 -11.5213 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.8713 24.9336 -10.7143 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0881 25.0168 -10.3889 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.9418 24.0091 -9.6541 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.3524 23.0119 -9.1213 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9722 22.8945 -9.4264 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3458 23.7794 -10.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1739 23.4033 -10.6857 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5597 22.3798 -10.2001 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0473 23.5968 -12.1676 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7524 26.7941 -12.2968 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.9682 26.7447 -12.7773 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7720 27.7934 -13.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4579 29.0468 -13.0627 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.2393 30.1363 -13.4044 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3475 29.9003 -14.1869 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.7456 28.6811 -14.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.9497 28.4691 -15.6916 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8866 27.6392 -13.9662 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 16 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 0 0 0 0 + 6 7 1 1 0 0 0 + 7 8 2 0 0 0 0 + 7 12 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 2 0 0 0 0 + 15 13 2 0 0 0 0 + 16 17 1 6 0 0 0 + 16 6 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 22 24 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 18 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 26 0 0 1 0 0 0 0 0999 V2000 + 99.2961 22.4946 -11.1552 C 0 0 0 0 0 1 0 0 0 0 0 0 + 100.0720 23.7874 -11.5116 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0826 23.8770 -10.6412 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5380 22.6808 -9.9680 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8215 22.5821 -9.4265 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5811 23.7243 -9.4272 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0274 24.8252 -10.1052 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8512 24.9078 -10.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4618 26.0589 -11.5712 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.1762 26.8230 -12.3306 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.3718 26.5195 -12.8752 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4041 27.4329 -13.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4067 28.7384 -12.7772 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.4466 29.6204 -13.0762 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5071 29.0828 -13.8717 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.9339 29.9784 -14.4548 S 0 0 0 0 0 0 0 0 0 0 0 0 + 107.4369 31.2592 -14.8061 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.5127 27.7782 -14.2499 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.4959 27.0023 -13.9073 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3363 27.9756 -12.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6549 28.8739 -13.5852 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1791 27.8483 -12.2795 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.1474 26.7136 -11.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.0783 26.5173 -11.0366 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 3 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 23 1 0 0 0 0 + 9 8 1 1 0 0 0 + 10 11 1 6 0 0 0 + 10 9 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 15 2 0 0 0 0 + 19 12 2 0 0 0 0 + 20 10 1 0 0 0 0 + 20 22 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 27 0 0 0 0 0 0 0 0999 V2000 + 106.6240 30.1258 -11.4417 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.7635 29.3558 -12.1416 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3711 28.3556 -12.8732 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6672 28.1734 -12.8338 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.2045 27.0560 -13.3220 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.4510 26.1399 -14.0334 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1515 26.5119 -14.2996 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.5686 27.5362 -13.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1431 27.8628 -13.8144 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1366 27.1640 -13.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1408 25.8896 -12.9192 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3902 25.3422 -11.8897 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6558 26.0817 -11.0830 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7129 25.5188 -10.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.4297 26.3993 -9.6539 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6967 24.2695 -9.9277 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9395 23.7922 -8.8035 O 0 0 0 0 0 1 0 0 0 0 0 0 + 101.5247 23.4522 -10.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3083 21.8496 -10.1908 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3968 23.9541 -11.7290 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8945 28.0613 -13.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8740 27.7199 -13.4879 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2963 29.2045 -14.2657 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6286 29.0590 -14.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3140 29.7828 -15.1777 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 3 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 20 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 16 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 16 2 0 0 0 0 + 20 18 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 10 1 0 0 0 0 + 23 21 1 0 0 0 0 + 24 23 1 0 0 0 0 + 24 9 1 0 0 0 0 + 25 24 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 23 0 0 1 0 0 0 0 0999 V2000 + 97.9323 24.2215 -10.3505 C 0 0 0 0 0 15 0 0 0 0 0 0 + 99.1149 24.8395 -10.7470 O 0 0 0 0 0 0 0 0 0 0 0 0 + 99.6548 24.4194 -10.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.4129 23.4147 -9.8460 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.3745 22.6023 -9.6433 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3548 23.0308 -9.8879 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.9643 23.9849 -10.7976 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.3460 24.9450 -11.0787 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.9038 26.2181 -11.7356 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1409 26.3038 -11.8704 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.1977 25.8307 -11.1228 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3409 25.4247 -11.4360 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.6754 25.6461 -10.8261 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0394 24.2532 -9.6476 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8429 23.5316 -10.3429 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.6083 23.6357 -9.7358 O 0 0 0 0 0 1 0 0 0 0 0 0 + 106.2429 24.1121 -11.0984 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8673 21.8931 -10.7455 Cl 0 0 0 0 0 15 0 0 0 0 0 0 + 105.1737 24.5724 -11.6108 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1797 27.5140 -12.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1309 27.0889 -12.5897 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8504 27.9731 -12.3736 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.1439 27.2437 -12.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.4226 27.1996 -11.5359 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 3 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 1 0 0 0 + 12 11 1 1 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 16 1 1 0 0 0 + 15 14 1 0 0 0 0 + 17 15 1 0 0 0 0 + 19 12 1 0 0 0 0 + 19 17 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 10 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 9 1 0 0 0 0 + 23 24 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 25 0 0 1 0 0 0 0 0999 V2000 + 105.3086 25.5991 -9.3496 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.0321 25.9413 -10.0518 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3628 24.7496 -10.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6448 23.6192 -9.6064 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7579 22.5547 -9.6282 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5831 22.6823 -10.2514 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3184 23.7536 -11.0571 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1748 24.8688 -11.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7459 26.0654 -11.7426 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.3846 26.8264 -12.5796 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.5030 26.5222 -13.2458 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5387 27.4150 -13.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5426 27.0183 -14.3454 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.7779 27.7915 -14.3813 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.7163 29.0800 -13.9794 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.7264 29.4807 -13.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7668 30.7362 -12.6023 O 0 0 0 0 0 1 0 0 0 0 0 0 + 104.6658 28.6166 -12.8155 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5348 28.0251 -12.9297 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7695 28.8583 -13.7818 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3818 27.8609 -12.3233 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.3999 26.7262 -11.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.5032 26.4638 -10.7321 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 3 2 0 0 0 0 + 9 22 1 0 0 0 0 + 9 8 1 1 0 0 0 + 10 11 1 6 0 0 0 + 10 9 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 18 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 18 2 0 0 0 0 + 16 17 1 0 0 0 0 + 19 10 1 0 0 0 0 + 19 21 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 24 0 0 1 0 0 0 0 0999 V2000 + 105.3555 30.3863 -12.3803 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.5366 29.3327 -12.4235 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9619 28.2595 -13.0078 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.2886 28.2942 -13.1849 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0435 27.2885 -13.3290 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3127 26.3970 -13.1350 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0386 26.5345 -12.8034 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.2358 27.3851 -13.0171 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.7813 27.4442 -12.7074 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.0978 26.6884 -11.8551 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.5535 26.0324 -10.6159 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1435 24.7121 -10.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4947 24.0043 -11.3353 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0725 22.7280 -11.1981 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2545 22.1682 -9.9927 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1458 22.6980 -9.1544 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5550 24.0682 -9.3375 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6940 27.0583 -11.8878 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.7625 26.5910 -11.2513 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6310 28.1679 -12.6649 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.8118 28.3927 -13.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0627 29.0308 -14.2530 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 1 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 3 1 0 0 0 0 + 8 7 1 1 0 0 0 + 8 9 1 0 0 0 0 + 9 21 1 1 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 1 0 0 0 + 11 12 1 0 0 0 0 + 12 17 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 10 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 18 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 25 0 0 1 0 0 0 0 0999 V2000 + 107.2320 31.3815 -15.7322 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.9890 30.4473 -14.9617 S 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7012 29.3939 -14.3356 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.5474 29.9000 -13.6858 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5828 28.9766 -13.2344 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.7400 27.7242 -13.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7507 26.7486 -12.9774 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5372 27.0402 -12.4507 C 0 0 2 0 0 3 0 0 0 0 0 0 + 101.8447 26.2380 -11.7802 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.3018 25.1051 -11.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4645 25.0297 -10.4538 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9377 24.1039 -9.5142 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3915 23.0088 -9.3198 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1402 22.9754 -9.9589 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6612 24.0109 -10.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6008 23.4559 -12.1568 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5444 26.7675 -11.7467 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.6176 26.3019 -11.2698 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5015 27.9497 -12.3957 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6362 28.1118 -12.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9026 29.0175 -13.7480 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9505 27.2970 -13.9502 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0718 28.1049 -14.0942 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 1 0 0 0 + 3 23 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 1 6 0 0 0 + 8 9 1 0 0 0 0 + 9 17 1 0 0 0 0 + 9 10 1 1 0 0 0 + 10 15 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 17 1 0 0 0 0 + 20 8 1 0 0 0 0 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0 0 0 0 0 + 104.6356 24.1894 -10.3729 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5077 23.0120 -9.6595 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2342 22.4990 -9.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0989 20.8903 -8.8361 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1522 23.2452 -9.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7830 22.9032 -9.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3669 21.8445 -9.4820 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0174 23.9817 -9.2751 O 0 0 0 0 0 1 0 0 0 0 0 0 + 102.3543 24.4233 -10.4887 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 14 2 0 0 0 0 + 7 6 1 1 0 0 0 + 7 8 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 6 0 0 0 + 12 7 1 0 0 0 0 + 14 2 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 25 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 19 2 0 0 0 0 + 22 23 2 0 0 0 0 + 22 24 1 0 0 0 0 + 25 21 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 26 0 0 1 0 0 0 0 0999 V2000 + 101.1746 29.3196 -13.5330 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2701 28.3018 -12.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2713 27.6198 -12.2013 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.8115 26.5279 -11.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1740 25.7991 -10.8480 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2592 26.5030 -11.9123 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.1692 25.5589 -11.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4108 25.7002 -10.0382 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1212 25.0049 -9.2368 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5833 24.0847 -9.5728 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.4445 23.6058 -10.9494 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6735 24.6004 -11.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5658 24.4682 -13.2799 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5456 27.5338 -12.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5757 28.0237 -13.0784 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9354 27.7567 -13.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2487 26.7862 -13.2812 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.6884 26.1459 -13.3715 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.6623 27.1366 -13.4126 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.2733 28.4534 -13.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.1794 29.6187 -12.9841 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.8519 30.7028 -12.4512 O 0 0 0 0 0 1 0 0 0 0 0 0 + 109.4074 29.1259 -12.8994 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9107 28.5088 -12.9557 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 14 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 0 0 0 0 + 6 7 1 1 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 7 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 6 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 24 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 24 2 0 0 0 0 + 21 23 2 0 0 0 0 + 21 22 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 28 0 0 1 0 0 0 0 0999 V2000 + 102.0885 29.1279 -13.6768 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7994 28.1957 -12.9092 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6054 27.9948 -12.5222 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.5693 26.8984 -11.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.6971 26.5309 -11.1700 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8821 26.2952 -11.6978 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.2868 25.0701 -11.0744 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.9755 24.9672 -10.3073 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.6495 23.3965 -10.3172 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.2854 22.5069 -9.7404 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3122 22.9643 -10.1940 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.1012 24.1472 -10.8295 C 0 0 2 0 0 0 0 0 0 0 0 0 + 101.1488 24.5517 -10.0270 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6327 27.0847 -12.3726 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.7719 26.7397 -12.9146 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7730 27.6935 -13.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8058 27.3758 -14.2284 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8760 28.0663 -14.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.3199 27.7954 -15.2599 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8021 29.4416 -14.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5509 30.3035 -14.8646 O 0 0 0 0 0 1 0 0 0 0 0 0 + 105.8327 29.8943 -13.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3743 30.5835 -11.9958 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7983 29.0482 -12.9140 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 6 0 0 0 + 7 6 1 1 0 0 0 + 7 12 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 8 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 6 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 24 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 18 20 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 22 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 24 2 0 0 0 0 + 22 23 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 25 0 0 1 0 0 0 0 0999 V2000 + 101.5990 28.8681 -13.5134 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4539 27.8945 -12.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2878 27.5347 -12.2448 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.4093 26.3238 -11.6686 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.5589 25.6830 -11.1459 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8158 25.9390 -11.6926 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.3086 24.8065 -10.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5972 25.0845 -9.5253 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0036 24.1574 -8.6757 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1672 22.8911 -9.2147 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3282 22.7279 -10.5062 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7854 23.6912 -11.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7261 23.4993 -12.7990 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4549 26.8565 -12.3378 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.6623 26.7860 -12.7588 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4991 27.7553 -13.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2920 29.0198 -13.1159 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.1627 30.0553 -13.4992 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2683 29.6755 -14.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.9055 30.6746 -14.8975 O 0 0 0 0 0 1 0 0 0 0 0 0 + 106.6114 28.4190 -14.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.2049 28.1130 -15.0362 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7123 27.4572 -13.9582 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 14 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 0 0 0 0 + 6 7 1 1 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 7 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 6 0 0 0 + 14 6 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 19 2 0 0 0 0 + 21 23 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 16 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 24 0 0 1 0 0 0 0 0999 V2000 + 102.0729 28.9118 -14.1002 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8637 28.1546 -13.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6994 28.0486 -12.5100 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.7219 26.9139 -11.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.7750 26.4833 -11.1782 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0522 26.3272 -11.8045 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.5134 25.1384 -11.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6457 25.1201 -10.4241 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1074 24.1951 -9.5425 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5541 23.0070 -9.4621 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2767 23.0580 -9.9243 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8611 24.1066 -10.7945 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4928 23.6844 -11.7633 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7354 27.0489 -12.6379 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.8558 26.7304 -13.2526 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.8748 27.6704 -13.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9274 27.2558 -14.2735 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9706 28.0729 -14.6076 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9502 29.3632 -14.3213 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.8636 29.8742 -13.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7762 31.0735 -13.1597 O 0 0 0 0 0 1 0 0 0 0 0 0 + 104.8824 29.0028 -13.0664 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 14 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 0 0 0 0 + 6 7 1 6 0 0 0 + 7 12 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 6 0 0 0 + 14 6 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 22 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 19 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 22 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 25 0 0 1 0 0 0 0 0999 V2000 + 101.8151 29.0476 -13.6606 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5706 28.1036 -12.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4137 27.8590 -12.2610 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.5765 26.7505 -11.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8220 26.3821 -10.8110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8460 26.1703 -11.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3486 24.9488 -11.1676 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.1549 24.4901 -10.8376 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.9260 23.2515 -11.0007 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6577 22.3442 -10.4124 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.4709 22.9370 -10.1992 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2288 24.1693 -10.5808 C 0 0 1 0 0 0 0 0 0 0 0 0 + 100.9135 23.6154 -12.0962 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5020 27.0771 -12.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6567 26.9286 -12.9134 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6110 27.8867 -13.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7016 27.5554 -14.0675 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.7865 28.3744 -14.2481 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.7126 29.6274 -13.7439 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.6656 29.9116 -12.9435 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7876 31.1409 -11.9251 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5847 29.0787 -12.8721 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 14 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 0 0 0 0 + 7 6 1 1 0 0 0 + 7 8 1 0 0 0 0 + 7 12 1 0 0 0 0 + 8 9 1 6 0 0 0 + 8 12 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 13 1 6 0 0 0 + 12 11 1 0 0 0 0 + 14 6 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 22 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 22 2 0 0 0 0 + 20 21 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 23 0 0 0 0 0 0 0 0999 V2000 + 101.7840 29.2068 -13.4692 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5744 28.2168 -12.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3952 27.9107 -12.3063 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.4731 26.7105 -11.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.5408 26.1351 -11.0921 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8490 26.2153 -11.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3536 25.0231 -11.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6993 23.7779 -11.3738 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1179 22.6225 -10.7604 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1710 22.6119 -9.9125 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7098 23.8013 -9.5154 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3650 24.9413 -10.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8869 26.4405 -9.4470 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4870 27.0938 -12.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6781 26.9095 -13.0496 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6173 27.8434 -13.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5219 27.6073 -14.3314 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7607 28.4698 -14.2274 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7305 29.6933 -13.6494 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.6386 29.9904 -12.8703 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.6404 29.0270 -12.6472 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 14 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 12 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 2 0 0 0 0 + 12 13 1 0 0 0 0 + 14 6 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 21 2 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 24 0 0 0 0 0 0 0 0999 V2000 + 108.6310 31.0601 -13.3673 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.1618 30.3685 -14.4391 S 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7281 29.4039 -13.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8017 28.0433 -14.3492 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.8499 27.2673 -13.9749 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.6772 27.6708 -13.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6781 26.7398 -13.1202 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.4349 27.0508 -12.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7023 26.3304 -11.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0559 25.1182 -11.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3620 24.6646 -10.9661 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6946 23.5619 -10.1666 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6339 22.7592 -9.6509 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3322 23.1555 -9.8051 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0678 24.3510 -10.3992 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3839 27.0080 -11.7412 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.4639 26.6691 -11.0362 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4196 28.1165 -12.4835 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.5943 28.2090 -13.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9025 28.8663 -14.0774 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6315 28.9475 -12.8471 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.6407 29.8562 -13.1750 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 22 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 21 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 15 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 17 2 0 0 0 0 + 18 16 1 0 0 0 0 + 19 8 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 22 21 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 26 0 0 1 0 0 0 0 0999 V2000 + 103.8238 28.5985 -13.6923 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8986 28.0665 -13.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7026 28.5209 -13.0554 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.9350 27.7029 -12.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.7372 27.9406 -12.1795 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7124 26.5707 -11.9980 C 0 0 2 0 0 3 0 0 0 0 0 0 + 101.1217 25.5201 -11.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9521 25.4346 -10.7578 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.4255 24.4141 -9.9521 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.1632 23.2637 -9.5992 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.4895 23.5956 -9.6677 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8973 24.6335 -10.5729 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9059 26.7120 -12.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8723 25.8886 -12.2305 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1261 26.0008 -12.7820 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.6339 26.8885 -12.7829 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3005 27.0808 -12.8114 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9176 25.7595 -13.1782 C 0 0 1 0 0 3 0 0 0 0 0 0 + 109.1754 25.8532 -13.0966 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 107.4226 24.9617 -13.0878 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.3416 23.9361 -12.8443 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.3974 23.4551 -13.0441 O 0 0 0 0 0 0 0 0 0 0 0 0 + 109.3419 23.6483 -13.0374 O 0 0 0 0 0 1 0 0 0 0 0 0 + 106.0487 25.0612 -13.0939 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 13 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 7 8 2 0 0 0 0 + 7 12 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 2 0 0 0 0 + 13 6 1 0 0 0 0 + 15 14 1 1 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 1 0 0 0 + 18 20 1 0 0 0 0 + 18 17 1 0 0 0 0 + 20 21 1 1 0 0 0 + 22 23 1 0 0 0 0 + 22 21 1 0 0 0 0 + 24 20 1 0 0 0 0 + 24 15 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 25 0 0 0 0 0 0 0 0999 V2000 + 102.1967 29.1415 -13.8004 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8430 28.2956 -13.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6093 28.1119 -12.6487 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.4960 26.9802 -11.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.5257 26.5594 -11.3558 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8263 26.3413 -11.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1577 25.0898 -11.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4030 24.6041 -11.0756 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7558 23.4326 -10.3317 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6995 22.7056 -9.7522 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3948 23.1507 -9.8744 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1633 24.3402 -10.5051 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6362 27.1255 -12.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8847 26.8114 -13.0214 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.8785 27.7675 -13.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8490 28.9946 -12.5493 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9074 29.9369 -12.7468 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9557 29.6168 -13.5460 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.0636 28.3364 -14.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.4341 28.0371 -14.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.2005 28.8941 -15.0032 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.6334 26.7993 -14.5682 O 0 0 0 0 0 1 0 0 0 0 0 0 + 106.0273 27.4490 -13.8859 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 13 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 12 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 6 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 23 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 20 1 0 0 0 0 + 23 15 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 21 0 0 1 0 0 0 0 0999 V2000 + 102.1378 24.2721 -12.7131 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9902 25.1768 -12.9519 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5678 26.1031 -12.8528 N 0 0 0 0 0 1 0 0 0 0 0 0 + 101.5004 27.7884 -13.0710 C 0 0 1 0 0 3 0 0 0 0 0 0 + 100.8339 29.0448 -13.1897 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3969 27.0674 -12.6189 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.8994 28.0080 -12.6228 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4327 28.0621 -12.6682 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.1301 29.1387 -12.2317 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.1496 28.2819 -11.6148 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4890 27.9109 -11.1716 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2843 28.3773 -11.8459 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0054 25.9012 -12.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1185 25.3181 -12.4271 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5339 24.1350 -11.8444 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7278 23.0468 -11.2463 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9955 22.2179 -11.6087 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.3643 20.8184 -12.0377 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6534 22.4101 -11.1958 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.4298 21.3271 -10.8846 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3093 23.2437 -12.0383 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.2644 22.4173 -12.4856 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6702 23.6641 -11.8532 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 2 13 1 0 0 0 0 + 4 6 1 6 0 0 0 + 4 12 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 12 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 13 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 11 3 0 0 0 0 + 13 14 2 0 0 0 0 + 17 21 1 6 0 0 0 + 17 16 1 0 0 0 0 + 17 19 1 0 0 0 0 + 18 20 1 0 0 0 0 + 19 22 1 6 0 0 0 + 19 20 1 0 0 0 0 + 23 15 2 0 0 0 0 + 23 16 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 23 0 0 1 0 0 0 0 0999 V2000 + 101.9809 29.2306 -13.5748 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6981 28.2947 -12.8917 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4987 28.0322 -12.4333 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.5027 26.8902 -11.7279 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.5590 26.3965 -11.1333 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8508 26.3277 -11.7435 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.2764 25.1082 -11.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5539 24.6790 -11.1161 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9372 23.5610 -10.3050 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9714 22.7542 -9.7215 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6869 23.0894 -9.7983 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3578 24.2788 -10.4145 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5609 27.1830 -12.4575 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.7956 26.9163 -13.0778 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7437 27.8820 -13.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7305 29.1326 -12.4930 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.7959 30.0188 -12.7787 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.7661 29.7463 -13.5951 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8246 28.4882 -14.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.9831 28.2479 -14.8983 O 0 0 0 0 0 1 0 0 0 0 0 0 + 105.7423 27.5737 -14.1728 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 13 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 0 0 0 0 + 6 7 1 1 0 0 0 + 7 12 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 1 6 0 0 0 + 13 6 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 15 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 25 0 0 1 0 0 0 0 0999 V2000 + 101.1169 28.8728 -12.7871 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3660 27.7411 -12.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4512 27.0463 -11.6276 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.9514 25.9826 -11.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3237 25.2541 -10.5295 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2659 25.9202 -11.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0416 24.8867 -11.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9003 23.8631 -10.3996 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7275 23.1833 -9.8677 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.1071 22.9094 -10.0878 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.9424 24.0961 -10.9086 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.3601 24.7372 -11.3402 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5473 26.8783 -12.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5844 27.2667 -12.9242 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8558 28.2680 -13.9327 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.8954 28.3768 -14.5897 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6484 29.0327 -15.1264 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.6286 29.6666 -15.4924 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.9326 29.4609 -14.9692 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.6757 31.0965 -14.1984 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0510 28.6873 -14.2150 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 6 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 6 0 0 0 + 11 10 1 0 0 0 0 + 11 9 1 0 0 0 0 + 12 7 2 0 0 0 0 + 13 2 1 0 0 0 0 + 13 6 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 21 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 16 1 6 0 0 0 + 18 17 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 20 1 1 0 0 0 + 19 21 1 0 0 0 0 + 21 15 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 34 0 0 1 0 0 0 0 0999 V2000 + 117.3846 24.1182 -12.2724 C 0 0 0 0 0 1 0 0 0 0 0 0 + 115.8795 24.3510 -13.0495 C 0 0 2 0 0 3 0 0 0 0 0 0 + 114.8833 23.7187 -13.8162 C 0 0 0 0 0 2 0 0 0 0 0 0 + 113.6317 24.2888 -14.0668 C 0 0 0 0 0 2 0 0 0 0 0 0 + 113.4311 25.2868 -13.1329 C 0 0 2 0 0 3 0 0 0 0 0 0 + 112.3950 26.0770 -12.5767 N 0 0 1 0 0 0 0 0 0 0 0 0 + 112.0146 26.9775 -11.8245 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.0613 27.3338 -10.9541 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.9477 27.0594 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+ 111.0960 25.7785 -13.4126 C 0 0 0 0 0 2 0 0 0 0 0 0 + 114.3886 25.9716 -13.1569 C 0 0 0 0 0 2 0 0 0 0 0 0 + 115.6671 25.4657 -12.8929 C 0 0 0 0 0 0 0 0 0 0 0 0 + 116.8052 26.0092 -12.6887 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 30 1 0 0 0 0 + 2 1 1 6 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 6 0 0 0 + 5 6 1 0 0 0 0 + 6 28 1 6 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 14 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 17 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 24 1 0 0 0 0 + 20 19 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 23 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 18 2 0 0 0 0 + 26 25 1 0 0 0 0 + 26 16 1 0 0 0 0 + 27 9 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 5 1 0 0 0 0 + 29 30 1 0 0 0 0 + 30 31 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 32 0 0 0 0 0 0 0 0999 V2000 + 106.8318 24.4484 -12.1323 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9418 24.9748 -11.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7292 24.5309 -10.3504 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7450 23.9262 -9.5347 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9442 24.0575 -9.4428 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.2149 23.7565 -10.0438 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.2133 24.4070 -10.4253 N 0 0 0 0 0 0 0 0 0 0 0 0 + 109.7334 25.0349 -11.6073 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.3220 25.1442 -12.6616 C 0 0 0 0 0 3 0 0 0 0 0 0 + 111.6062 24.4500 -12.8698 N 0 0 0 0 0 0 0 0 0 0 0 0 + 112.0717 24.0972 -14.0198 C 0 0 0 0 0 3 0 0 0 0 0 0 + 113.4044 23.6800 -13.9602 C 0 0 0 0 0 2 0 0 0 0 0 0 + 114.2579 23.6399 -14.7016 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.8986 23.4262 -15.9564 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.0223 23.6863 -16.1119 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.5878 24.5478 -15.1109 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.2138 24.0302 -11.7040 C 0 0 0 0 0 3 0 0 0 0 0 0 + 111.4332 24.1936 -10.4037 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.9790 25.8669 -12.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7572 25.9412 -11.9801 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3013 27.0399 -12.6204 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9216 27.3607 -12.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0724 26.6635 -11.7781 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.9320 27.3696 -11.5218 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.3193 28.1369 -12.0175 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.1742 28.9685 -12.3606 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.5376 28.7317 -12.8388 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.2370 27.7921 -13.3539 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3264 26.8570 -13.2740 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 18 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 10 17 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 11 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 20 2 0 0 0 0 + 19 2 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 1 0 0 0 0 + 27 22 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 21 1 0 0 0 0 + 29 19 1 0 0 0 0 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24.9810 -10.1962 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.1614 22.9512 -11.0473 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4663 23.7756 -10.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4096 24.9546 -10.8360 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8722 25.4935 -11.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4412 26.7589 -12.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3046 27.2915 -11.6922 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9069 28.4789 -12.0066 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6337 29.2999 -12.7352 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7282 28.9108 -13.0709 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0936 27.6113 -12.7482 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5922 24.4775 -12.3027 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1015 23.4462 -11.9452 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 19 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 18 1 0 0 0 0 + 11 10 1 6 0 0 0 + 11 17 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 17 15 2 0 0 0 0 + 19 7 1 0 0 0 0 + 20 2 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 22 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 25 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 26 2 0 0 0 0 + 28 23 2 0 0 0 0 + 29 30 1 0 0 0 0 + 29 22 2 0 0 0 0 + 30 20 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 34 0 0 1 0 0 0 0 0999 V2000 + 115.8336 21.5482 -13.7641 C 0 0 0 0 0 1 0 0 0 0 0 0 + 115.4682 22.4110 -12.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 + 116.3360 23.3030 -11.6592 C 0 0 0 0 0 3 0 0 0 0 0 0 + 116.1788 23.6304 -11.0071 C 0 0 0 0 0 3 0 0 0 0 0 0 + 114.8645 23.2314 -10.4918 C 0 0 0 0 0 3 0 0 0 0 0 0 + 113.9481 22.6768 -10.9687 C 0 0 0 0 0 0 0 0 0 0 0 0 + 112.8873 22.5955 -10.3202 N 0 0 0 0 0 0 0 0 0 0 0 0 + 111.8427 22.2404 -11.3429 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.7159 23.0097 -11.3969 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.1573 23.5020 -10.2610 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.8326 23.2524 -10.1620 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.0418 24.3389 -9.4351 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7118 25.1390 -10.1454 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3790 25.1688 -10.3554 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7260 24.4163 -11.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2685 23.5697 -11.8689 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3218 24.9383 -11.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7744 26.1974 -11.5480 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6002 26.1989 -11.9858 C 0 0 2 0 0 3 0 0 0 0 0 0 + 101.7175 27.3076 -12.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2807 28.5100 -12.8187 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4963 29.4843 -13.1127 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.1433 29.6539 -12.6055 N 0 0 0 0 0 0 0 0 0 0 0 0 + 99.6902 28.5493 -12.1685 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4424 27.3416 -11.9910 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2451 25.0016 -11.8637 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4840 24.2693 -12.0611 O 0 0 0 0 0 0 0 0 0 0 0 0 + 110.8785 23.2806 -9.0550 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.2709 22.9237 -9.1154 C 0 0 2 0 0 3 0 0 0 0 0 0 + 113.0353 23.2094 -7.9397 C 0 0 0 0 0 1 0 0 0 0 0 0 + 114.2913 22.3511 -12.3345 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 31 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 29 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 28 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 15 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 20 1 1 0 0 0 + 19 26 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 25 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 21 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 2 0 0 0 0 + 27 26 1 0 0 0 0 + 27 17 1 0 0 0 0 + 29 28 1 0 0 0 0 + 29 30 1 6 0 0 0 + 31 6 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 34 0 0 1 0 0 0 0 0999 V2000 + 115.7188 18.2877 -9.6031 C 0 0 0 0 0 1 0 0 0 0 0 0 + 114.6425 19.0438 -10.5544 C 0 0 1 0 0 3 0 0 0 0 0 0 + 113.7267 18.4314 -10.5649 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.5957 18.9910 -10.0843 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.7393 20.3088 -9.8025 C 0 0 2 0 0 3 0 0 0 0 0 0 + 111.9685 21.2464 -9.0590 N 0 0 2 0 0 0 0 0 0 0 0 0 + 110.8349 20.7733 -8.5690 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.1328 22.1529 -8.0682 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.8137 22.8034 -9.3293 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.5570 22.6643 -9.7609 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.4138 23.2759 -9.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5033 23.9436 -8.8678 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.6549 24.4543 -9.5857 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4174 23.9663 -11.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1714 23.3204 -11.7234 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2871 24.8459 -11.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7951 26.1351 -11.4126 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7439 26.1816 -12.0774 C 0 0 2 0 0 3 0 0 0 0 0 0 + 101.9393 27.3377 -12.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7286 27.5303 -11.9981 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.0314 28.6853 -12.3039 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.5762 29.5190 -12.5219 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.9492 29.5516 -13.2028 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5515 28.5384 -12.7984 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3875 24.9874 -12.1887 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7530 24.3889 -12.4745 O 0 0 0 0 0 0 0 0 0 0 0 0 + 110.7371 22.7952 -10.2026 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.0510 22.8060 -9.3414 C 0 0 0 0 0 2 0 0 0 0 0 0 + 113.8540 20.9429 -10.3281 C 0 0 0 0 0 2 0 0 0 0 0 0 + 114.7969 20.4207 -10.4841 C 0 0 1 0 0 3 0 0 0 0 0 0 + 115.9848 21.4582 -10.0821 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 30 1 0 0 0 0 + 2 1 1 1 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 29 1 6 0 0 0 + 5 6 1 0 0 0 0 + 6 28 1 6 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 17 2 0 0 0 0 + 16 14 1 0 0 0 0 + 18 19 1 1 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 19 2 0 0 0 0 + 25 18 1 0 0 0 0 + 26 25 1 0 0 0 0 + 26 16 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 9 1 0 0 0 0 + 30 29 1 0 0 0 0 + 30 31 1 1 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 34 0 0 0 0 0 0 0 0999 V2000 + 108.5652 17.6210 -6.4226 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.0290 17.1295 -6.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8461 16.0347 -5.3136 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.6503 15.5459 -5.1111 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.7054 16.2260 -5.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6597 15.4769 -5.2528 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8878 17.2534 -6.6427 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9772 17.7420 -7.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1583 18.9115 -7.7315 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5015 18.9992 -8.2685 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5939 20.3012 -8.8309 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9682 20.6505 -9.6258 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.9535 22.1002 -9.8908 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5652 23.1707 -9.0074 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5502 23.2692 -8.5273 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3224 24.2325 -9.0489 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8704 23.7656 -10.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1827 22.7657 -10.8742 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9425 24.7593 -11.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1278 25.4217 -11.8978 N 0 0 0 0 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21.8293 -7.8334 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.0024 22.5315 -8.3244 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.8154 22.1152 -9.0620 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4706 22.4509 -8.4678 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1531 23.6861 -8.3816 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.3982 24.4326 -9.2200 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9574 23.8898 -10.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5022 22.8763 -10.9682 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9601 24.7524 -11.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9137 26.1090 -11.4216 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6948 26.2006 -11.8729 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.0958 27.4207 -12.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8930 28.4584 -12.8537 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4465 29.6200 -13.3789 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1601 29.6899 -12.8705 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3664 29.0482 -12.3650 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8546 27.7555 -12.1227 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0491 25.0983 -11.7831 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0883 24.0951 -11.7931 O 0 0 0 0 0 0 0 0 0 0 0 0 + 109.6720 21.8534 -8.9721 C 0 0 2 0 0 3 0 0 0 0 0 0 + 109.5041 20.1048 -9.3451 C 0 0 0 0 0 1 0 0 0 0 0 0 + 110.6414 17.6350 -9.2011 C 0 0 2 0 0 3 0 0 0 0 0 0 + 110.0838 17.6049 -7.6571 C 0 0 0 0 0 1 0 0 0 0 0 0 + 111.3239 16.5911 -9.5742 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2 3 1 1 0 0 0 + 2 1 1 0 0 0 0 + 2 31 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 29 1 0 0 0 0 + 5 6 1 1 0 0 0 + 6 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 14 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 19 1 1 0 0 0 + 18 25 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 24 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 22 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 26 25 1 0 0 0 0 + 26 16 1 0 0 0 0 + 27 7 1 1 0 0 0 + 27 9 1 0 0 0 0 + 27 8 1 0 0 0 0 + 28 6 1 0 0 0 0 + 29 30 1 1 0 0 0 + 31 1 1 1 0 0 0 + 31 29 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 33 0 0 1 0 0 0 0 0999 V2000 + 105.7593 24.3656 -10.4224 O 0 0 0 0 0 1 0 0 0 0 0 0 + 104.8341 24.7540 -9.3528 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.4348 25.3812 -8.7028 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8827 25.3255 -8.4171 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4013 24.7630 -7.9196 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.7282 24.1272 -8.3319 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.5986 23.1774 -8.9494 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.9497 22.6356 -9.5650 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.2819 21.3326 -10.2928 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.9755 20.2277 -9.7681 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5759 18.9994 -9.9882 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.3313 18.1207 -8.9760 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.4681 16.9097 -8.7898 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.7735 16.4800 -9.6419 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.7784 17.4149 -10.9788 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8413 18.6431 -10.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4029 19.2504 -11.8596 F 0 0 0 0 0 0 0 0 0 0 0 0 + 108.8913 20.6666 -9.0133 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.2606 21.9716 -8.4959 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5268 24.8767 -10.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4387 25.0255 -11.6442 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3115 25.8115 -11.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0953 26.8552 -12.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1668 27.1962 -13.2691 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2315 28.3694 -13.7974 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1684 29.0246 -13.7505 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.1650 28.8302 -13.0215 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0166 27.5149 -12.4221 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3414 25.4468 -10.5398 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.4375 24.9779 -9.4126 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 19 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 18 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 11 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 30 1 0 0 0 0 + 20 2 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 29 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 23 1 0 0 0 0 + 29 30 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 37 0 0 1 0 0 0 0 0999 V2000 + 102.1187 18.1054 -9.4849 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.4129 18.5157 -9.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4131 18.3974 -11.1702 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.4530 18.7318 -11.8705 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.2430 19.7577 -11.8391 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5853 20.0102 -10.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6362 20.6806 -10.0984 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3676 20.8600 -10.2144 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.2620 21.9620 -9.5340 C 0 0 2 0 0 3 0 0 0 0 0 0 + 109.2060 22.1919 -9.1216 N 0 0 1 0 0 4 0 0 0 0 0 0 + 108.9408 23.4937 -8.6887 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7488 23.7077 -8.9690 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4695 25.0203 -9.0916 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0352 25.0623 -9.1547 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1322 24.3522 -9.1668 C 0 0 0 0 0 0 0 0 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0 0 0 0 + 110.0450 20.0511 -7.7992 N 0 0 0 0 0 0 0 0 0 0 0 0 + 110.0421 20.9436 -7.7946 C 0 0 1 0 0 3 0 0 0 0 0 0 + 109.9513 22.3984 -8.2843 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.7237 22.4732 -8.3547 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7732 22.4631 -9.1852 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5209 22.0760 -10.1025 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8802 23.8867 -10.4664 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.1124 23.3911 -10.9402 N 0 0 0 0 0 1 0 0 0 0 0 0 + 104.6587 23.9569 -11.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4602 24.4189 -12.3122 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4892 24.8977 -11.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3071 25.9401 -12.0032 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1514 26.1579 -11.7754 C 0 0 2 0 0 3 0 0 0 0 0 0 + 101.6465 27.4064 -12.2523 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.8694 28.4674 -12.0264 C 0 0 2 0 0 3 0 0 0 0 0 0 + 100.4181 29.1024 -11.8437 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.8071 29.2764 -12.4806 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.7880 29.1601 -13.4184 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3458 27.8116 -13.1201 C 0 0 2 0 0 3 0 0 0 0 0 0 + 101.6086 25.2524 -11.1092 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5343 24.2454 -10.9119 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.6828 21.6129 -7.4612 C 0 0 1 0 0 3 0 0 0 0 0 0 + 109.4426 20.1885 -8.9268 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 6 0 0 0 + 4 6 1 6 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 7 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 6 0 0 0 + 8 2 1 0 0 0 0 + 10 9 1 6 0 0 0 + 10 30 1 0 0 0 0 + 11 12 1 6 0 0 0 + 11 10 1 0 0 0 0 + 11 30 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 29 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 1 0 0 0 + 21 28 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 21 1 6 0 0 0 + 23 24 1 1 0 0 0 + 25 24 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 1 1 0 0 0 + 27 22 1 0 0 0 0 + 27 23 1 0 0 0 0 + 28 29 1 0 0 0 0 + 30 12 1 6 0 0 0 + 31 9 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 33 0 0 1 0 0 0 0 0999 V2000 + 105.3940 23.5939 -12.2021 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9184 24.3917 -11.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0909 24.5112 -10.1658 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2601 23.9055 -9.4681 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3353 22.5217 -9.8323 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1355 22.1017 -8.5494 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6645 21.5427 -8.2830 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.2716 20.6652 -9.4034 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.9535 19.6995 -9.3284 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.4425 19.2397 -8.2247 N 0 0 0 0 0 0 0 0 0 0 0 0 + 109.5377 17.9726 -7.8043 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.6102 17.5124 -6.4253 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.5837 15.9659 -6.1119 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.4585 14.9576 -7.1505 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.0115 15.4056 -8.2489 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.2452 16.8846 -8.5450 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.4021 16.9353 -9.3914 F 0 0 0 0 0 0 0 0 0 0 0 0 + 108.9088 20.0481 -7.0625 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.9706 20.8430 -7.0374 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1436 25.5751 -11.9712 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3879 26.4802 -12.8554 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2293 27.2012 -12.7587 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.0272 28.3934 -13.4090 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.2597 29.1479 -13.9905 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.1108 30.1717 -14.8094 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6863 30.4457 -14.7565 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6477 29.9417 -14.2841 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.8942 29.0230 -13.5330 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2670 26.6827 -12.0601 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9030 25.7369 -11.4075 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 19 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 18 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 1 0 0 0 + 16 15 1 0 0 0 0 + 16 11 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 2 1 0 0 0 0 + 20 30 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 21 1 6 0 0 0 + 22 29 1 0 0 0 0 + 23 24 1 1 0 0 0 + 23 22 1 0 0 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24.0963 -11.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0663 25.3050 -10.8704 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5309 25.7124 -11.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9513 26.9880 -12.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8084 27.7448 -11.0561 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.9371 28.8019 -10.9203 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.4853 29.2399 -11.9491 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.1044 29.1022 -13.3146 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6475 27.6852 -13.3435 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6529 24.9756 -12.9158 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2495 23.7872 -12.2751 O 0 0 0 0 0 0 0 0 0 0 0 0 + 109.2288 21.5415 -8.2721 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.6084 22.9201 -8.3795 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.5874 25.1302 -8.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.6014 25.8912 -8.4072 C 0 0 0 0 0 1 0 0 0 0 0 0 + 112.7091 25.6039 -8.0970 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 31 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 29 1 0 0 0 0 + 6 5 1 0 0 0 0 + 6 28 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 17 2 0 0 0 0 + 16 14 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 0 0 0 0 + 24 19 2 0 0 0 0 + 25 26 1 0 0 0 0 + 25 18 2 0 0 0 0 + 26 16 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 30 1 0 0 0 0 + 29 31 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 29 0 0 1 0 0 0 0 0999 V2000 + 114.5885 25.4789 -6.9143 C 0 0 0 0 0 1 0 0 0 0 0 0 + 113.0576 26.0073 -6.0787 C 0 0 1 0 0 3 0 0 0 0 0 0 + 112.8653 26.4928 -6.3464 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.7020 25.8213 -7.4051 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.0852 25.1458 -8.0062 C 0 0 2 0 0 3 0 0 0 0 0 0 + 111.3029 25.3029 -9.3723 N 0 0 0 0 0 0 0 0 0 0 0 0 + 110.7007 25.0034 -9.8956 C 0 0 0 0 0 1 0 0 0 0 0 0 + 110.7536 22.9987 -10.9428 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.3951 22.2575 -10.8369 N 0 0 0 0 0 0 0 0 0 0 0 0 + 109.1032 22.1204 -10.0544 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.2462 22.7540 -10.6276 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.0597 22.6942 -10.4834 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4358 23.6589 -11.2983 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5096 23.8183 -11.6596 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2023 22.7971 -11.4452 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7660 25.1287 -12.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5534 25.4878 -12.0826 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3872 26.5210 -12.3158 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.0657 27.1743 -12.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3202 27.1397 -11.4098 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.0161 27.6529 -11.3855 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.8645 28.6338 -12.0568 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.8752 29.1366 -12.7412 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0286 28.2948 -12.9246 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5958 26.9684 -12.7638 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4407 25.9024 -12.6496 O 0 0 0 0 0 0 0 0 0 0 0 0 + 110.8112 23.2360 -11.0805 C 0 0 0 0 0 15 0 0 0 0 0 0 + 111.7782 25.1666 -9.8973 C 0 0 0 0 0 1 0 0 0 0 0 0 + 111.6013 24.6704 -6.6845 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.1812 25.0907 -5.5918 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 30 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 6 0 0 0 + 5 4 1 0 0 0 0 + 5 29 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 3 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 13 1 0 0 0 0 + 16 14 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 19 1 6 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 0 0 0 0 + 24 19 2 0 0 0 0 + 25 26 1 0 0 0 0 + 25 18 1 0 0 0 0 + 26 16 1 0 0 0 0 + 28 6 1 0 0 0 0 + 29 30 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 31 0 0 1 0 0 0 0 0999 V2000 + 114.7378 23.4612 -7.2493 C 0 0 0 0 0 15 0 0 0 0 0 0 + 113.6229 24.8817 -6.8982 C 0 0 0 0 0 2 0 0 0 0 0 0 + 114.5315 25.8004 -6.4967 C 0 0 0 0 0 2 0 0 0 0 0 0 + 114.3648 26.2410 -7.4512 C 0 0 0 0 0 1 0 0 0 0 0 0 + 113.3813 25.5266 -8.2671 C 0 0 0 0 0 1 0 0 0 0 0 0 + 112.5401 24.9069 -8.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 + 111.8764 24.3776 -9.9171 N 0 0 0 0 0 0 0 0 0 0 0 0 + 111.0441 24.4690 -10.4421 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.9973 22.9027 -10.9404 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.4899 22.7509 -10.0038 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.3977 23.5120 -9.7574 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1128 23.3889 -8.8092 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1688 22.9866 -9.3953 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0032 23.5951 -9.8870 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.2521 24.3547 -11.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3207 24.9520 -11.3523 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9991 25.1548 -11.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7492 26.2995 -12.0069 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3653 26.3046 -11.9752 C 0 0 2 0 0 3 0 0 0 0 0 0 + 101.5378 27.3400 -12.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2793 28.5813 -12.8653 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6198 29.6086 -13.0782 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.1675 29.5749 -12.4076 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.4919 28.5116 -12.4711 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.2692 27.4837 -12.2045 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.8215 25.1381 -11.6449 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9273 24.3604 -11.5488 O 0 0 0 0 0 0 0 0 0 0 0 0 + 110.5472 22.4593 -10.2293 C 0 0 2 0 0 3 0 0 0 0 0 0 + 111.5183 23.9728 -10.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 + 112.5439 24.8543 -7.8178 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 6 5 1 0 0 0 0 + 6 30 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 29 2 0 0 0 0 + 9 28 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 15 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 20 1 1 0 0 0 + 19 26 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 21 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 23 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 20 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 17 1 0 0 0 0 + 28 29 1 1 0 0 0 + 28 10 1 0 0 0 0 + 29 7 1 0 0 0 0 + 30 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 34 0 0 1 0 0 0 0 0999 V2000 + 116.2426 26.2595 -11.8925 C 0 0 0 0 0 1 0 0 0 0 0 0 + 115.5397 25.5959 -13.4556 C 0 0 2 0 0 3 0 0 0 0 0 0 + 116.0903 26.1114 -14.3403 C 0 0 0 0 0 2 0 0 0 0 0 0 + 115.2170 26.8927 -15.3772 C 0 0 1 0 0 3 0 0 0 0 0 0 + 115.7652 26.3405 -16.9630 C 0 0 0 0 0 1 0 0 0 0 0 0 + 113.9251 27.1036 -14.8684 C 0 0 0 0 0 2 0 0 0 0 0 0 + 113.4055 25.9213 -13.9218 C 0 0 2 0 0 3 0 0 0 0 0 0 + 112.1345 26.2677 -13.5034 N 0 0 0 0 0 0 0 0 0 0 0 0 + 111.4589 24.9762 -13.2942 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.1201 24.9786 -13.2902 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.3979 26.0975 -12.7708 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.3648 25.8001 -12.4968 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.3469 26.0208 -11.8982 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.6678 25.7924 -11.5959 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3593 25.5459 -11.4316 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5101 26.0439 -12.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8424 26.1819 -13.7100 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1076 26.3342 -12.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5175 25.4286 -11.2835 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2310 25.8928 -11.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2545 25.1011 -10.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4112 23.8892 -10.1012 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.4194 23.1648 -9.4202 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.2353 23.6714 -9.1501 C 0 0 0 0 0 3 0 0 0 0 0 0 + 97.9560 24.8172 -9.7900 N 0 0 0 0 0 0 0 0 0 0 0 0 + 98.9808 25.5696 -10.4827 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0487 27.0316 -12.0214 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2604 27.2848 -12.6035 O 0 0 0 0 0 0 0 0 0 0 0 0 + 109.9551 27.3741 -13.1448 C 0 0 0 0 0 3 0 0 0 0 0 0 + 111.3702 27.4683 -13.5342 C 0 0 0 0 0 3 0 0 0 0 0 0 + 114.2067 25.2511 -13.4935 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 1 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 4 3 1 0 0 0 0 + 7 6 1 1 0 0 0 + 7 8 1 0 0 0 0 + 7 31 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 19 2 0 0 0 0 + 20 19 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 26 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 24 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 25 1 0 0 0 0 + 27 20 2 0 0 0 0 + 28 18 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 11 1 0 0 0 0 + 30 8 1 0 0 0 0 + 30 29 2 0 0 0 0 + 31 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 33 0 0 1 0 0 0 0 0999 V2000 + 106.0194 24.4686 -12.2231 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2976 25.1445 -11.7656 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4318 25.5226 -10.2026 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8159 25.3543 -9.4443 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.4299 24.4120 -9.5114 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.7761 24.4443 -8.8205 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.6173 24.2896 -9.4267 N 0 0 0 0 0 0 0 0 0 0 0 0 + 109.7582 23.2052 -10.4940 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.5414 22.4158 -10.4766 C 0 0 0 0 0 3 0 0 0 0 0 0 + 111.4883 22.2328 -9.3098 N 0 0 0 0 0 0 0 0 0 0 0 0 + 111.9687 21.0918 -9.1851 C 0 0 1 0 0 3 0 0 0 0 0 0 + 111.8173 20.1423 -9.9064 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.1106 18.8350 -9.3936 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.7747 18.4645 -8.6894 C 0 0 0 0 0 2 0 0 0 0 0 0 + 113.2530 19.7283 -7.8313 C 0 0 1 0 0 3 0 0 0 0 0 0 + 114.2497 18.5704 -7.1312 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 112.9554 21.1507 -8.0664 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.6728 23.4887 -8.4130 C 0 0 0 0 0 3 0 0 0 0 0 0 + 111.0239 24.5574 -8.8138 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1475 25.9934 -12.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1231 26.8031 -13.1537 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9488 27.4385 -12.8897 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.4893 28.6285 -13.5593 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.3912 29.5069 -14.3559 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0304 30.3120 -15.2647 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.8180 30.4445 -14.8755 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.7862 29.7904 -13.8097 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3778 29.0888 -13.4163 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1453 26.6712 -12.0880 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8703 25.8354 -11.4338 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 19 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 18 1 0 0 0 0 + 11 12 1 6 0 0 0 + 11 17 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 6 0 0 0 + 17 15 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 2 1 0 0 0 0 + 20 30 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 21 1 6 0 0 0 + 22 29 1 0 0 0 0 + 23 24 1 1 0 0 0 + 23 28 1 0 0 0 0 + 23 22 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 1 0 0 0 0 + 29 30 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 34 0 0 1 0 0 0 0 0999 V2000 + 113.2871 23.2402 -3.6586 C 0 0 0 0 0 1 0 0 0 0 0 0 + 113.7460 22.9356 -5.0355 C 0 0 1 0 0 3 0 0 0 0 0 0 + 114.9306 22.2497 -5.2784 C 0 0 0 0 0 2 0 0 0 0 0 0 + 115.5925 22.6544 -6.5340 C 0 0 0 0 0 2 0 0 0 0 0 0 + 114.7721 22.5149 -7.6887 C 0 0 0 0 0 0 0 0 0 0 0 0 + 115.4359 22.7751 -8.8080 C 0 0 0 0 0 2 0 0 0 0 0 0 + 113.3381 22.2694 -7.4548 C 0 0 2 0 0 3 0 0 0 0 0 0 + 112.6720 22.1974 -8.5776 N 0 0 1 0 0 0 0 0 0 0 0 0 + 111.3733 21.9171 -8.1372 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.2960 21.9694 -8.8125 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.1198 23.0449 -9.6665 N 0 0 0 0 0 0 0 0 0 0 0 0 + 109.1894 24.1136 -9.3390 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.8904 23.6110 -9.7231 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2638 23.1475 -10.6920 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0862 23.7699 -10.6020 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.9335 23.7263 -10.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6581 23.0577 -9.8910 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0379 24.7826 -11.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8032 25.2675 -11.0647 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5986 26.1601 -11.9905 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.4712 27.0732 -12.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5856 27.1044 -11.4082 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.4679 27.8167 -11.5485 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.4388 28.8759 -12.3849 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4448 29.1540 -13.1284 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4981 28.2216 -13.1292 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6404 26.2485 -12.8444 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5929 25.4577 -12.1696 O 0 0 0 0 0 0 0 0 0 0 0 0 + 111.3477 23.8973 -9.7703 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.6567 22.8614 -9.6778 C 0 0 0 0 0 2 0 0 0 0 0 0 + 113.1265 23.1639 -6.1307 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 1 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 31 1 1 0 0 0 + 8 30 1 1 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 19 2 0 0 0 0 + 18 16 1 0 0 0 0 + 20 21 1 1 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 25 1 0 0 0 0 + 26 21 2 0 0 0 0 + 27 28 1 0 0 0 0 + 27 20 1 0 0 0 0 + 28 18 1 0 0 0 0 + 29 30 1 0 0 0 0 + 29 11 1 0 0 0 0 + 31 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 30 0 0 1 0 0 0 0 0999 V2000 + 106.5539 23.9695 -12.8767 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4839 25.0441 -12.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.4577 25.6420 -11.5626 N 0 0 0 0 0 2 0 0 0 0 0 0 + 108.7074 25.1407 -11.8342 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.4793 24.8023 -12.9770 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.9746 23.2102 -12.9751 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.2456 23.9866 -13.2433 N 0 0 0 0 0 2 0 0 0 0 0 0 + 112.0459 24.8666 -12.5983 C 0 0 0 0 0 1 0 0 0 0 0 0 + 111.9870 25.2624 -11.1190 C 0 0 0 0 0 1 0 0 0 0 0 0 + 111.5472 24.5819 -10.2061 N 0 0 0 0 0 0 0 0 0 0 0 0 + 111.6208 24.5828 -8.6704 C 0 0 0 0 0 3 0 0 0 0 0 0 + 111.5851 23.7032 -8.1358 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.7078 24.2601 -6.8405 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.3399 25.3572 -6.5405 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.4241 25.9194 -7.2285 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.8644 25.7487 -8.1532 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.8789 23.6672 -10.5320 C 0 0 0 0 0 1 0 0 0 0 0 0 + 111.4010 24.0689 -12.4439 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.2530 25.9589 -12.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2466 26.5268 -13.0807 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3241 26.6970 -12.5097 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.9768 27.2642 -12.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8680 26.7006 -11.9408 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.6397 27.2986 -11.8364 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.5624 28.5971 -12.2397 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5737 29.2318 -12.7742 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8138 28.5842 -12.8823 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5505 26.1666 -11.6028 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0527 26.7718 -11.6437 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 18 1 0 0 0 0 + 8 18 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 16 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 10 1 0 0 0 0 + 19 2 1 0 0 0 0 + 19 29 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 22 1 6 0 0 0 + 21 28 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 2 0 0 0 0 + 27 26 1 0 0 0 0 + 27 22 2 0 0 0 0 + 29 28 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 34 0 0 1 0 0 0 0 0999 V2000 + 117.3260 23.4901 -9.3318 C 0 0 0 0 0 1 0 0 0 0 0 0 + 116.0019 24.2677 -9.1750 C 0 0 2 0 0 3 0 0 0 0 0 0 + 116.4249 25.3729 -8.2471 C 0 0 0 0 0 2 0 0 0 0 0 0 + 115.5902 26.3733 -8.7303 C 0 0 0 0 0 2 0 0 0 0 0 0 + 114.1165 26.0911 -9.1370 C 0 0 0 0 0 3 0 0 0 0 0 0 + 113.6412 24.7294 -9.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 + 112.3512 24.6085 -9.6624 N 0 0 0 0 0 0 0 0 0 0 0 0 + 111.5817 24.6944 -10.6001 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.8010 23.2053 -10.3431 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.0565 23.0192 -9.0158 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.5516 23.2744 -8.7338 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.0982 24.0590 -9.7525 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.7329 24.0224 -10.6348 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.0216 24.7428 -11.5674 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7296 24.2398 -11.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5387 23.1663 -11.3297 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5875 25.2366 -11.9022 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2668 25.3444 -11.6699 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8635 26.4027 -12.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5196 27.0291 -12.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5690 26.5556 -11.6980 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.3103 27.1077 -11.5915 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.1153 28.3936 -12.3069 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.0241 29.0109 -12.8617 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2817 28.3572 -12.9564 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8740 26.9601 -13.0282 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0448 26.2705 -12.6456 O 0 0 0 0 0 0 0 0 0 0 0 0 + 110.4092 23.7649 -8.6599 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.9248 23.7791 -8.6456 C 0 0 2 0 0 3 0 0 0 0 0 0 + 111.8666 25.1030 -7.3226 C 0 0 0 0 0 1 0 0 0 0 0 0 + 114.6482 23.9982 -9.1655 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 1 0 0 0 + 2 31 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 31 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 7 29 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 28 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 18 2 0 0 0 0 + 17 15 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 24 1 0 0 0 0 + 25 20 2 0 0 0 0 + 26 27 1 0 0 0 0 + 26 19 2 0 0 0 0 + 27 17 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 30 1 1 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 33 0 0 1 0 0 0 0 0999 V2000 + 113.2395 27.1414 -12.0508 C 0 0 0 0 0 1 0 0 0 0 0 0 + 113.9722 26.3880 -11.2503 C 0 0 2 0 0 3 0 0 0 0 0 0 + 115.2276 25.7484 -12.1354 C 0 0 0 0 0 2 0 0 0 0 0 0 + 116.3568 25.0848 -11.6993 C 0 0 0 0 0 2 0 0 0 0 0 0 + 115.8571 24.4281 -11.0198 C 0 0 0 0 0 3 0 0 0 0 0 0 + 114.3243 24.4914 -10.3243 C 0 0 0 0 0 3 0 0 0 0 0 0 + 113.2731 25.3289 -10.2033 C 0 0 2 0 0 3 0 0 0 0 0 0 + 112.0083 25.1300 -10.3352 N 0 0 2 0 0 0 0 0 0 0 0 0 + 111.7173 25.4629 -9.3076 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.2288 25.2160 -9.3158 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.1431 23.4571 -9.4864 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.6661 22.9934 -9.4221 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6699 23.9558 -9.9548 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2087 23.7827 -10.9495 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9772 24.3595 -11.3644 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.9868 23.5269 -11.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1558 22.3419 -11.2324 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7294 24.3271 -11.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5494 25.5794 -11.8022 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2078 25.6696 -11.6387 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.4968 26.8267 -12.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1101 26.9140 -11.8948 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.4565 28.0615 -12.1077 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2210 29.1291 -12.5900 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5514 29.0909 -12.9184 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1411 27.8954 -12.7021 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5778 24.5159 -11.2153 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6019 23.5738 -11.2134 O 0 0 0 0 0 0 0 0 0 0 0 0 + 110.4178 23.4433 -11.1321 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.8735 23.7531 -11.2960 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 7 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 6 1 6 0 0 0 + 8 30 1 1 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 16 1 0 0 0 0 + 18 28 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 21 1 6 0 0 0 + 20 27 1 0 0 0 0 + 21 22 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 21 2 0 0 0 0 + 27 28 1 0 0 0 0 + 29 11 1 0 0 0 0 + 30 29 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 35 0 0 1 0 0 0 0 0999 V2000 + 115.0449 19.8187 -7.7648 C 0 0 0 0 0 1 0 0 0 0 0 0 + 114.2425 21.0677 -7.6936 C 0 0 1 0 0 3 0 0 0 0 0 0 + 114.1113 22.0305 -6.7646 C 0 0 0 0 0 2 0 0 0 0 0 0 + 113.6525 23.5577 -6.9095 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.5383 23.8116 -7.2451 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.6325 22.6228 -8.5157 C 0 0 1 0 0 3 0 0 0 0 0 0 + 111.9490 22.8798 -9.3458 N 0 0 0 0 0 0 0 0 0 0 0 0 + 111.8124 22.8426 -10.4130 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.5417 23.0149 -11.1835 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.3729 23.6544 -10.4815 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.5727 24.1650 -9.8851 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.2786 24.4080 -10.1006 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2598 23.6139 -10.9850 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1043 24.3911 -10.9406 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8462 24.0791 -11.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6632 22.8977 -11.3304 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9815 25.2109 -11.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2644 26.3869 -11.9983 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0680 26.9515 -12.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9265 28.2128 -12.7444 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8534 28.8902 -12.7398 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5097 29.9596 -12.9285 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.9098 30.4312 -13.9989 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0853 30.0155 -13.9884 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1551 28.9420 -13.2476 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0830 26.2120 -11.7578 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6946 25.0249 -11.5065 O 0 0 0 0 0 0 0 0 0 0 0 0 + 109.7877 23.8348 -9.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.7404 23.3307 -8.8070 C 0 0 0 0 0 3 0 0 0 0 0 0 + 113.5911 21.4950 -8.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 + 113.6544 20.7755 -9.4906 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 5 1 0 0 0 0 + 7 29 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 1 0 0 0 0 + 10 28 1 0 0 0 0 + 11 12 1 1 0 0 0 + 11 28 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 27 1 0 0 0 0 + 17 15 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 19 26 2 0 0 0 0 + 20 21 2 0 0 0 0 + 20 19 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 20 1 0 0 0 0 + 26 27 1 0 0 0 0 + 28 29 2 0 0 0 0 + 30 6 1 0 0 0 0 + 30 2 1 0 0 0 0 + 31 30 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 34 0 0 1 0 0 0 0 0999 V2000 + 115.7363 24.2939 -12.7750 C 0 0 0 0 0 1 0 0 0 0 0 0 + 114.6077 25.0329 -12.0080 O 0 0 0 0 0 0 0 0 0 0 0 0 + 114.8218 24.7006 -10.9352 C 0 0 0 0 0 0 0 0 0 0 0 0 + 116.1703 24.7149 -10.4457 C 0 0 0 0 0 3 0 0 0 0 0 0 + 116.5040 24.5294 -8.9939 C 0 0 0 0 0 3 0 0 0 0 0 0 + 115.4840 24.6271 -8.0096 C 0 0 0 0 0 3 0 0 0 0 0 0 + 114.1506 24.6994 -8.3936 C 0 0 0 0 0 3 0 0 0 0 0 0 + 113.7687 24.6493 -9.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 + 112.4339 24.8939 -10.1814 N 0 0 0 0 0 0 0 0 0 0 0 0 + 112.1215 25.0716 -11.5176 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.6942 25.6004 -11.6743 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.8484 25.1055 -10.9466 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.7232 25.2311 -10.7841 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5584 24.5307 -10.2300 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0031 23.9699 -11.4581 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6411 24.5374 -11.1990 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5897 23.7864 -11.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7684 22.7233 -10.7885 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2976 24.5180 -11.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0216 25.6422 -11.8864 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6897 25.8442 -11.6568 C 0 0 1 0 0 3 0 0 0 0 0 0 + 100.9548 26.9631 -12.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6230 28.0083 -12.8539 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9367 29.1442 -13.2183 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.5886 29.3411 -12.5868 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.9213 28.3337 -12.2322 N 0 0 0 0 0 0 0 0 0 0 0 0 + 99.6579 27.1566 -11.9102 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1398 24.7797 -11.1971 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2084 23.8346 -11.0228 O 0 0 0 0 0 0 0 0 0 0 0 0 + 110.4547 25.0428 -9.4769 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.4660 24.7225 -9.0952 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 8 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 31 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 30 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 17 1 0 0 0 0 + 19 29 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 22 1 6 0 0 0 + 21 28 1 0 0 0 0 + 22 27 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 23 1 0 0 0 0 + 24 25 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 2 0 0 0 0 + 28 29 1 0 0 0 0 + 30 31 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 31 0 0 0 0 0 0 0 0999 V2000 + 102.8171 21.6555 -9.1742 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8019 22.7348 -9.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6785 23.6813 -9.3927 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.2463 22.3920 -8.8552 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8560 23.1743 -10.4105 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0979 22.5915 -10.7658 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5931 21.6631 -10.5244 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6820 23.4800 -11.6302 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0325 23.2907 -12.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.8064 22.3015 -12.0832 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.9302 22.1569 -12.5496 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.3479 23.0711 -13.2505 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.6847 24.1400 -13.4302 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.4785 24.2366 -13.0127 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.7930 24.5935 -11.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8826 25.6455 -12.5425 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9199 26.4595 -12.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1185 27.5961 -13.5005 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0050 28.4935 -13.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3702 29.5070 -14.5432 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6696 30.2330 -15.0472 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1306 30.1102 -14.1482 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6263 29.2012 -13.2572 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6311 28.5122 -13.2023 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7703 26.3698 -11.9915 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8048 25.3208 -11.0071 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6429 24.4073 -11.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 2 4 1 0 0 0 0 + 5 2 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 5 1 0 0 0 0 + 8 6 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 9 2 0 0 0 0 + 15 8 1 0 0 0 0 + 15 27 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 17 25 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 19 24 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 25 26 1 0 0 0 0 + 27 26 1 0 0 0 0 + 27 5 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 26 29 0 0 0 0 0 0 0 0999 V2000 + 110.2253 27.5066 -13.8748 O 0 0 0 0 0 1 0 0 0 0 0 0 + 109.6552 28.4128 -14.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.1335 29.4224 -15.1872 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.2431 28.6714 -14.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.4704 27.7703 -13.4842 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.0937 27.9975 -13.2913 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.4813 29.1851 -13.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0861 29.3657 -13.7542 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0717 28.5680 -13.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8360 29.0845 -13.2308 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8347 28.3918 -12.6873 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0741 27.1948 -12.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2168 26.3820 -11.3640 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0389 25.3177 -10.8502 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6963 24.4632 -10.0423 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3254 25.5228 -11.3956 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4317 24.6615 -11.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6428 24.9792 -11.8611 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.7385 24.1620 -11.6616 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.5063 22.8777 -11.1684 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.4289 22.7178 -10.2772 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3545 23.5747 -10.4126 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3430 26.7480 -12.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3566 27.3888 -12.6464 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3433 30.1750 -14.1633 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.7045 29.9033 -14.4378 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 4 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 24 2 0 0 0 0 + 10 9 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 23 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 14 1 0 0 0 0 + 17 22 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 16 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 7 2 0 0 0 0 + 26 4 2 0 0 0 0 + 26 25 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 27 0 0 1 0 0 0 0 0999 V2000 + 99.4659 25.1214 -10.2630 C 0 0 0 0 0 1 0 0 0 0 0 0 + 100.8053 24.8613 -10.6206 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5666 23.7914 -10.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1769 22.9639 -9.3362 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8361 23.9615 -10.7186 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8941 23.1246 -10.4608 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1538 23.4240 -10.9564 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1752 22.4535 -10.9566 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9801 21.2457 -10.3819 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.7533 21.0417 -9.5542 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7813 21.9521 -9.7326 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8464 25.1105 -11.4817 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.8548 25.7929 -12.0478 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5171 26.9375 -12.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5506 27.6559 -13.2973 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5034 28.7894 -14.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8113 29.1913 -14.5235 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.0701 30.1780 -15.4581 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.1406 30.6193 -15.9444 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7941 30.3443 -15.4174 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5230 29.4507 -14.3786 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3294 27.4355 -12.7461 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3496 26.7333 -12.1834 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6000 25.5987 -11.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 3 1 0 0 0 0 + 6 11 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 13 1 1 0 0 0 + 12 24 1 0 0 0 0 + 12 5 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 16 1 0 0 0 0 + 22 14 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 26 29 0 0 1 0 0 0 0 0999 V2000 + 100.6541 23.1450 -10.1449 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0882 23.8116 -10.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9931 24.7659 -10.1133 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.3670 24.0456 -10.6352 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5138 23.3169 -10.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6183 22.4009 -9.9026 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5432 23.9884 -11.2409 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8778 23.5398 -11.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7593 24.2395 -12.3198 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.0321 23.8737 -12.7600 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.5941 22.8909 -12.2772 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.7509 22.1316 -11.3834 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4540 22.4963 -10.9792 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9829 25.1177 -11.7567 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.4730 26.0425 -12.5746 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5984 27.0749 -12.9549 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2606 27.9504 -13.7399 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8479 29.0940 -14.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7317 29.5312 -14.1973 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6075 30.5823 -15.1427 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5161 31.1674 -16.2939 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.3381 30.8057 -16.2153 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.7128 29.7763 -15.4246 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4201 27.1439 -12.5569 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9215 26.1415 -11.7461 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6415 25.0952 -11.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 2 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 13 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 15 1 6 0 0 0 + 14 26 1 0 0 0 0 + 14 7 1 0 0 0 0 + 16 15 2 0 0 0 0 + 16 24 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 22 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 0 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0 0 0 0 0 0 0 + 103.5367 25.2743 -11.7426 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.8528 24.7939 -11.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2383 23.8067 -10.7750 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3900 23.1702 -10.8407 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.3405 23.5650 -11.8044 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9961 24.5593 -12.7447 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.7793 25.2032 -12.5829 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8695 27.4202 -12.7725 N 0 0 0 0 0 4 0 0 0 0 0 0 + 106.2417 30.4848 -14.7354 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5565 30.3969 -15.1782 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 24 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 15 2 0 0 0 0 + 13 14 2 0 0 0 0 + 16 12 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 18 2 0 0 0 0 + 24 16 2 0 0 0 0 + 25 7 2 0 0 0 0 + 26 4 2 0 0 0 0 + 26 25 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 30 0 0 0 0 0 0 0 0999 V2000 + 99.0396 26.1533 -10.8525 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1382 26.3466 -11.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1982 25.4180 -11.0262 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5357 25.5988 -11.3798 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3666 24.5998 -10.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8164 23.5372 -9.9911 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5595 22.6419 -9.2938 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.8847 22.5563 -9.7032 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.4729 23.4515 -10.5859 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.6206 24.4786 -11.1217 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8915 26.7158 -12.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1372 26.9391 -12.5121 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4465 28.0632 -13.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7090 28.5043 -13.2358 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3280 29.4168 -14.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7481 29.9423 -15.2285 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5510 30.4271 -16.3243 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.9411 30.6277 -16.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.7173 31.5189 -16.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.4253 31.6556 -18.1103 O 0 0 0 0 0 0 0 0 0 0 0 0 + 109.9227 31.7882 -16.5864 O 0 0 0 0 0 1 0 0 0 0 0 0 + 108.4947 30.2758 -14.9423 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.7347 29.6044 -14.0328 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5235 28.8657 -13.6765 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2688 28.6661 -13.2779 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.8943 27.6063 -12.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5687 27.3947 -12.1913 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 5 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 4 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 23 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 18 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 22 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 22 23 2 0 0 0 0 + 24 25 1 0 0 0 0 + 24 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0 0 0 0 0 0 0 0 0 0 0 + 104.1006 24.7855 -11.4608 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2875 25.1269 -12.0684 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3491 24.2676 -11.9500 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2467 23.1049 -11.2023 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.1341 22.8931 -10.3658 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0195 23.6850 -10.5634 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8710 26.8188 -12.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8516 27.5309 -12.8568 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5676 30.4644 -14.5023 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.9584 30.3260 -14.7516 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 4 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 24 2 0 0 0 0 + 10 9 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 15 2 0 0 0 0 + 13 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 22 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 12 2 0 0 0 0 + 23 16 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 7 2 0 0 0 0 + 26 4 2 0 0 0 0 + 26 25 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 31 0 0 1 0 0 0 0 0999 V2000 + 107.3732 31.5029 -16.6389 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.1372 30.9126 -16.1291 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4224 29.9905 -15.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6398 29.4913 -15.2579 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5615 28.4203 -14.4170 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.6737 27.4946 -14.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.9255 27.8770 -14.7551 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.9460 26.9528 -14.7728 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.7893 25.6955 -14.1572 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.6622 25.4468 -13.4716 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.5610 26.2644 -13.6084 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2513 28.2108 -14.0302 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.7473 27.0979 -13.4407 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4194 27.2775 -13.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6701 26.0608 -12.8860 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3187 26.0949 -12.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7826 24.9257 -12.3899 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7518 24.5715 -11.5146 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2900 25.2703 -10.7434 C 0 0 2 0 0 3 0 0 0 0 0 0 + 99.5193 24.3819 -9.7821 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.1096 23.7500 -9.2403 O 0 0 0 0 0 0 0 0 0 0 0 0 + 98.9159 24.8819 -9.4421 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4568 26.6063 -11.1354 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.5903 27.1347 -11.9843 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7291 28.3730 -13.3670 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2598 29.4018 -14.0234 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.4845 29.2846 -14.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 27 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 12 1 0 0 0 0 + 6 11 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 27 1 6 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 24 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 6 0 0 0 + 20 22 1 0 0 0 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0 0 0 0 0 + 98.3873 26.6222 -10.8249 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1802 25.8494 -12.0713 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3491 26.2047 -12.6540 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3721 26.5305 -12.9808 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2610 27.1480 -13.6179 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.6360 27.1007 -13.6326 N 0 0 1 0 0 0 0 0 0 0 0 0 + 109.3151 25.9989 -13.2259 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.6023 24.8976 -13.0156 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.2761 23.6747 -12.4215 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.2351 23.2927 -12.8306 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.0292 24.3793 -13.4716 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.5791 25.7611 -13.4863 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 21 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 6 0 0 0 + 5 20 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 19 2 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 16 2 0 0 0 0 + 14 15 1 0 0 0 0 + 17 13 2 0 0 0 0 + 18 10 2 0 0 0 0 + 18 17 1 0 0 0 0 + 20 19 1 1 0 0 0 + 21 20 1 0 0 0 0 + 21 22 1 6 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 1 0 0 0 0 + 27 22 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 26 0 0 0 0 0 0 0 0999 V2000 + 110.1175 27.5020 -14.0996 O 0 0 0 0 0 1 0 0 0 0 0 0 + 109.5454 28.5194 -14.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.1224 29.5443 -14.9560 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.1522 28.7548 -14.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.4121 27.8413 -13.3946 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.0203 28.0515 -13.2002 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.3702 29.1390 -13.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9776 29.3272 -13.6735 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9830 28.4921 -13.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7320 28.9389 -13.1908 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7863 28.2246 -12.5811 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0315 27.0632 -11.9455 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0476 26.3751 -11.2797 F 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3285 26.6144 -11.9852 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5756 25.3404 -11.3856 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8047 24.7450 -11.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9101 25.0100 -11.9164 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.0166 24.1915 -11.8600 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.0717 23.1392 -10.9679 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.0155 22.9326 -10.0733 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8430 23.6708 -10.2107 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3140 27.3421 -12.5471 N 0 0 0 0 0 4 0 0 0 0 0 0 + 106.1773 30.1211 -14.2478 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5726 29.9296 -14.4111 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 4 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 22 2 0 0 0 0 + 10 9 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 14 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 21 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 14 2 0 0 0 0 + 23 7 2 0 0 0 0 + 24 23 1 0 0 0 0 + 24 4 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 29 0 0 0 0 0 0 0 0999 V2000 + 108.1090 31.8364 -17.5899 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.6692 31.2646 -16.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.8847 31.1524 -16.6067 O 0 0 0 0 0 1 0 0 0 0 0 0 + 107.9198 30.3191 -15.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.6015 29.5327 -14.8856 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.8654 28.7550 -13.9899 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4238 28.8137 -13.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7984 27.8505 -13.1424 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4494 27.5039 -13.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5808 28.3959 -13.4336 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3514 28.2648 -12.9887 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9285 27.2237 -12.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5326 27.1499 -11.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3618 27.0292 -10.5401 F 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8345 28.2910 -12.2171 F 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8771 26.1223 -12.0672 F 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8986 26.3261 -11.8259 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5122 25.2371 -11.0600 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2698 24.0788 -10.6754 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6421 23.1303 -9.8635 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3054 21.9475 -9.5589 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5370 21.7217 -10.0476 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.1757 22.6506 -10.8537 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.4919 23.8206 -11.1650 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1034 26.4142 -12.3236 N 0 0 0 0 0 4 0 0 0 0 0 0 + 105.7811 29.6104 -14.8346 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5482 30.2446 -15.8363 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 25 2 0 0 0 0 + 10 9 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 12 17 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 13 1 0 0 0 0 + 16 13 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 23 1 0 0 0 0 + 24 19 2 0 0 0 0 + 25 17 2 0 0 0 0 + 26 7 2 0 0 0 0 + 27 4 2 0 0 0 0 + 27 26 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 29 0 0 0 0 0 0 0 0999 V2000 + 108.3623 31.7149 -17.9009 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.7375 31.4030 -16.7244 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.7071 31.9480 -16.3285 O 0 0 0 0 0 1 0 0 0 0 0 0 + 108.0007 30.5452 -15.8929 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.3346 30.4284 -14.6950 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5456 29.8184 -13.7920 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1589 29.5161 -14.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5703 28.7092 -13.1223 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4010 27.9685 -13.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4849 28.7139 -13.5445 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2343 28.3602 -13.0319 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9758 27.3212 -12.3367 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6339 27.0749 -11.8517 C 0 0 0 0 0 1 0 0 0 0 0 0 + 100.3065 26.1789 -11.0131 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.8292 25.2029 -10.2620 N 0 0 0 0 0 2 0 0 0 0 0 0 + 99.6864 25.5445 -10.6483 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0392 26.5642 -11.5978 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0297 26.4778 -12.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8195 25.2519 -11.3894 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7328 24.2140 -11.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9917 24.2282 -11.3630 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.7894 23.0382 -11.2232 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.2537 22.0654 -10.2720 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8915 22.0768 -9.8460 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2749 23.0611 -10.2843 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2377 26.7773 -12.5075 N 0 0 0 0 0 4 0 0 0 0 0 0 + 105.6577 29.7701 -15.2290 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5630 30.2222 -16.1925 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 26 2 0 0 0 0 + 10 9 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 18 1 0 0 0 0 + 13 17 1 0 0 0 0 + 14 16 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 14 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 25 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 23 2 0 0 0 0 + 23 24 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 18 2 0 0 0 0 + 27 7 2 0 0 0 0 + 28 4 2 0 0 0 0 + 28 27 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 30 0 0 1 0 0 0 0 0999 V2000 + 111.8616 19.7905 -12.5870 O 0 0 0 0 0 0 0 0 0 0 0 0 + 112.0465 20.4599 -11.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 + 112.2939 19.9314 -10.3935 O 0 0 0 0 0 1 0 0 0 0 0 0 + 111.2759 21.6599 -11.6864 C 0 0 1 0 0 3 0 0 0 0 0 0 + 110.3550 21.7870 -12.8590 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.6198 22.8504 -12.4514 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.0040 22.8786 -11.4440 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.9673 23.5389 -11.3881 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0403 24.3201 -12.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1524 24.7718 -12.8071 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0876 25.4574 -13.6649 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0367 25.7521 -13.2439 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.5346 26.6468 -12.9351 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.8552 26.4841 -13.6452 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3227 27.1457 -13.1415 C 0 0 0 0 0 1 0 0 0 0 0 0 + 100.9619 28.4471 -12.8041 N 0 0 0 0 0 1 0 0 0 0 0 0 + 101.3544 27.8857 -12.0830 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.7827 27.4175 -12.7656 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.2300 25.6241 -12.3155 C 0 0 1 0 0 0 0 0 0 0 0 0 + 105.2289 27.1468 -12.3372 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1630 26.8059 -10.7658 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.0483 25.5161 -10.0491 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7641 25.4818 -10.0841 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1405 26.9541 -8.7353 C 0 0 0 0 0 15 0 0 0 0 0 0 + 103.2283 29.3544 -12.1580 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.0981 29.0819 -12.0438 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.9565 24.6929 -11.5940 N 0 0 0 0 0 0 0 0 0 0 0 0 + 109.8450 22.5044 -10.3674 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.6718 21.4651 -10.8825 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 4 2 1 6 0 0 0 + 4 29 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 1 0 0 0 + 7 28 1 0 0 0 0 + 9 27 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 1 0 0 0 + 12 13 1 0 0 0 0 + 12 19 1 0 0 0 0 + 13 14 1 6 0 0 0 + 13 18 1 0 0 0 0 + 14 18 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 15 1 6 0 0 0 + 18 17 1 1 0 0 0 + 19 20 1 6 0 0 0 + 19 27 1 0 0 0 0 + 19 21 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 6 0 0 0 + 23 22 2 0 0 0 0 + 25 26 1 0 0 0 0 + 29 28 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 26 0 0 0 0 0 0 0 0999 V2000 + 110.3413 27.9526 -14.1368 O 0 0 0 0 0 1 0 0 0 0 0 0 + 109.7154 28.9128 -14.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.2497 29.9745 -14.9308 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.3240 29.0866 -14.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6774 30.2627 -14.3277 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2901 30.3758 -14.1709 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.5200 29.3203 -13.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1169 29.4521 -13.6628 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1709 28.5454 -13.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8984 28.9397 -13.2198 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9913 28.1509 -12.6366 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2903 26.9972 -12.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9805 25.9228 -11.0805 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6073 26.5898 -12.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9512 25.3087 -11.5745 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.2222 24.7548 -11.3801 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3179 23.5862 -10.6415 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.5458 22.8983 -10.5877 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5726 23.2181 -11.5040 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4315 24.3169 -12.2984 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.2819 25.0996 -12.1926 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5538 27.3947 -12.6219 N 0 0 0 0 0 4 0 0 0 0 0 0 + 106.2150 28.2505 -13.2631 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.6392 28.1672 -13.3429 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 4 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 24 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 23 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 22 2 0 0 0 0 + 10 9 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 14 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 16 2 0 0 0 0 + 22 14 2 0 0 0 0 + 24 23 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 27 0 0 1 0 0 0 0 0999 V2000 + 105.2347 22.9371 -7.5174 O 0 0 0 0 0 1 0 0 0 0 0 0 + 105.2091 23.5869 -8.7080 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5298 23.3244 -9.5172 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7160 24.5861 -10.4467 C 0 0 2 0 0 0 0 0 0 0 0 0 + 106.7197 24.1639 -11.3233 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.1754 25.3118 -9.5646 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9236 23.7692 -8.8220 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.8500 25.4534 -10.3319 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.1274 24.9626 -10.5065 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.8347 25.5398 -10.8549 N 0 0 0 0 0 1 0 0 0 0 0 0 + 102.7592 26.4438 -11.8803 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.8497 27.0153 -12.3819 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7854 28.0433 -13.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9598 28.3822 -13.9383 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.8038 29.4616 -14.7924 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.0897 29.0014 -16.1562 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4854 28.8807 -16.7000 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5169 29.2189 -15.6519 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.7030 29.4059 -15.9887 O 0 0 0 0 0 1 0 0 0 0 0 0 + 107.2012 30.5057 -15.3392 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7935 30.5448 -14.5747 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6691 28.7246 -13.3112 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5859 28.2268 -12.8065 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5516 26.9796 -12.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1238 26.4637 -11.6493 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1566 25.1571 -10.8532 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8291 23.7885 -9.5923 C 0 0 0 0 0 15 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 7 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 4 3 1 0 0 0 0 + 7 2 1 0 0 0 0 + 8 9 1 1 0 0 0 + 8 6 1 0 0 0 0 + 11 10 1 1 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 21 1 0 0 0 0 + 15 14 1 1 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 6 0 0 0 + 18 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 13 2 0 0 0 0 + 22 23 1 0 0 0 0 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-13.4986 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.5099 23.8226 -11.9791 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.9787 24.6388 -12.7151 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.6712 23.0647 -11.5141 O 0 0 0 0 0 0 0 0 0 0 0 0 + 109.5102 24.9737 -12.8504 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.0987 26.1356 -13.6938 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.1761 28.6027 -16.1255 N 0 0 2 0 0 0 0 0 0 0 0 0 + 108.1882 29.8328 -16.6698 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1170 30.2517 -16.5654 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7043 32.0994 -16.0514 Br 0 0 0 0 0 15 0 0 0 0 0 0 + 104.3074 29.9417 -16.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1287 28.4419 -14.9741 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4 26 1 0 0 0 0 + 5 9 1 0 0 0 0 + 6 4 1 0 0 0 0 + 6 26 1 0 0 0 0 + 8 27 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 26 1 0 0 0 0 + 12 11 1 1 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 14 1 6 0 0 0 + 15 21 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 20 1 1 0 0 0 + 17 19 2 0 0 0 0 + 18 17 1 1 0 0 0 + 20 18 1 0 0 0 0 + 21 16 1 0 0 0 0 + 21 18 1 0 0 0 0 + 22 12 1 0 0 0 0 + 22 13 1 0 0 0 0 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C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4821 22.6401 -11.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0826 22.9653 -11.8594 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7996 22.1997 -10.6977 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5500 23.2146 -12.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6509 23.9962 -12.3777 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.2649 25.8125 -13.4271 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9145 26.3724 -13.5643 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.6858 27.6945 -14.6613 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.0232 28.9463 -15.7847 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.4597 29.6720 -16.4639 F 0 0 0 0 0 15 0 0 0 0 0 0 + 106.9265 29.0442 -16.1965 F 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7270 29.7355 -15.5451 F 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5981 30.7490 -17.3020 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9158 29.3266 -15.6543 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 4 3 1 6 0 0 0 + 4 29 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 8 1 0 0 0 0 + 7 29 1 6 0 0 0 + 7 2 1 0 0 0 0 + 9 8 1 6 0 0 0 + 9 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 30 1 0 0 0 0 + 12 23 1 0 0 0 0 + 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0 + 101.5732 27.3658 -12.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8804 28.5249 -12.9786 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.3173 28.6510 -13.4389 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0714 27.7908 -13.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3712 28.0596 -13.5067 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5939 28.9568 -14.5003 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.9899 29.3110 -14.1013 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.8672 29.9178 -15.1391 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.2921 30.3154 -16.3311 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.5072 31.3074 -15.9429 O 0 0 0 0 0 1 0 0 0 0 0 0 + 106.3108 29.4158 -16.9150 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5991 28.6615 -15.9823 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8752 26.6594 -12.2988 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5861 26.4996 -11.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2926 23.5841 -11.6744 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6028 24.8153 -9.6699 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 7 1 0 0 0 0 + 2 1 1 1 0 0 0 + 3 2 1 0 0 0 0 + 4 27 1 1 0 0 0 + 4 5 1 0 0 0 0 + 4 3 1 0 0 0 0 + 6 5 1 6 0 0 0 + 6 7 1 0 0 0 0 + 8 6 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106.7562 29.5290 -15.7080 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.0452 29.3940 -16.0364 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.0018 29.0998 -14.9979 C 0 0 1 0 0 3 0 0 0 0 0 0 + 110.0690 28.9269 -15.7966 O 0 0 0 0 0 1 0 0 0 0 0 0 + 109.0432 30.1387 -13.9412 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5708 30.4912 -13.5039 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6060 27.2695 -12.4465 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3698 26.8515 -12.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1971 25.6639 -11.5055 N 0 0 0 0 0 1 0 0 0 0 0 0 + 104.3230 24.8554 -11.0375 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.9376 24.6472 -11.4967 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.5737 25.3375 -9.0987 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7688 25.2922 -9.5014 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4892 24.2887 -10.2997 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.9941 22.8409 -10.0230 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6884 23.0717 -9.4203 C 0 0 1 0 0 0 0 0 0 0 0 0 + 104.1094 22.0111 -8.7323 O 0 0 0 0 0 1 0 0 0 0 0 0 + 105.2595 23.7879 -8.5039 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8130 23.6657 -10.3982 C 0 0 0 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0 0 0 0 + 107.6415 30.0615 -14.9231 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9397 29.3177 -14.0030 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.5245 29.1206 -14.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9276 28.2675 -13.2971 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7549 27.6802 -13.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7949 28.4442 -13.3129 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5228 28.1962 -12.8980 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.2080 27.0332 -12.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1088 26.4545 -11.7254 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4998 25.3214 -11.0786 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7670 25.2264 -11.3409 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4859 24.1639 -10.6502 C 0 0 1 0 0 0 0 0 0 0 0 0 + 103.3045 24.4817 -9.9872 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.2850 23.8385 -8.8340 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.0910 23.2643 -9.7336 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4098 23.0473 -10.1206 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.2590 21.4810 -10.1004 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3722 22.1247 -9.2395 C 0 0 1 0 0 0 0 0 0 0 0 0 + 101.8473 20.9493 -8.8032 O 0 0 0 0 0 1 0 0 0 0 0 0 + 103.6823 22.1482 -8.8978 C 0 0 2 0 0 3 0 0 0 0 0 0 + 101.6227 22.9927 -10.0843 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5392 23.8198 -10.9423 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.2865 26.2961 -12.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5231 26.4894 -12.4607 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8940 29.7230 -14.9190 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.6934 30.3442 -15.9470 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 32 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 30 2 0 0 0 0 + 12 11 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 29 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 6 0 0 0 + 18 27 1 0 0 0 0 + 18 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 1 0 0 0 + 22 26 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 26 1 0 0 0 0 + 24 25 1 1 0 0 0 + 26 23 1 6 0 0 0 + 27 24 1 0 0 0 0 + 28 18 1 0 0 0 0 + 28 22 1 0 0 0 0 + 28 19 1 1 0 0 0 + 29 17 1 0 0 0 0 + 30 29 1 0 0 0 0 + 31 9 2 0 0 0 0 + 32 31 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 32 36 0 0 1 0 0 0 0 0999 V2000 + 110.0442 33.8510 -17.6861 O 0 0 0 0 0 0 0 0 0 0 0 0 + 109.9298 32.9356 -17.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 + 111.1246 32.3814 -16.5490 O 0 0 0 0 0 1 0 0 0 0 0 0 + 108.7430 32.4993 -16.4230 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.5937 31.5671 -16.3686 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.6467 30.8466 -15.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.1329 30.4078 -14.2804 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.4247 29.5807 -13.4778 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1087 29.2426 -13.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5500 28.2990 -12.9687 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.2922 27.7801 -12.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3428 28.4924 -13.3849 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1162 28.1581 -12.9984 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8230 27.0493 -12.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5075 26.7533 -11.9346 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0638 25.7505 -12.1490 O 0 0 0 0 0 0 0 0 0 0 0 0 + 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27.2901 -12.8752 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7421 28.1578 -12.9322 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5388 27.8464 -12.5739 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3109 26.6470 -11.8843 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2853 26.1121 -11.2472 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7464 24.9671 -10.6393 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0031 24.8901 -10.9215 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7782 23.8147 -10.3337 C 0 0 1 0 0 0 0 0 0 0 0 0 + 103.4327 22.9858 -11.4744 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4205 21.9527 -10.8163 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.4351 20.9627 -10.0091 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7594 21.8783 -8.9049 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.8428 22.4792 -8.1603 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5571 23.3609 -8.8706 C 0 0 1 0 0 0 0 0 0 0 0 0 + 105.5062 23.8154 -8.1220 O 0 0 0 0 0 1 0 0 0 0 0 0 + 105.2791 22.4621 -10.1475 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7672 24.2909 -9.4869 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.8826 22.8707 -9.6021 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.4230 25.9431 -11.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6348 26.1685 -12.1645 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6700 28.3153 -14.9804 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.3279 29.2324 -15.7132 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 30 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 28 2 0 0 0 0 + 10 9 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 27 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 6 0 0 0 + 16 26 1 0 0 0 0 + 16 25 1 0 0 0 0 + 18 17 1 1 0 0 0 + 18 24 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 19 1 6 0 0 0 + 20 21 1 0 0 0 0 + 22 21 1 0 0 0 0 + 22 23 1 1 0 0 0 + 24 22 1 0 0 0 0 + 25 22 1 0 0 0 0 + 26 20 1 0 0 0 0 + 27 15 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 7 2 0 0 0 0 + 30 29 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 31 0 0 1 0 0 0 0 0999 V2000 + 108.7201 31.2677 -17.4768 O 0 0 0 0 0 1 0 0 0 0 0 0 + 107.7928 30.7821 -17.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0634 31.2990 -18.2900 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8757 30.0687 -16.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5006 29.6753 -16.4947 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6612 29.3780 -15.3524 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3666 28.9090 -14.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8570 28.0971 -13.5173 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6950 27.5441 -13.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7235 28.2693 -13.3555 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5035 28.0188 -12.8711 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.2541 26.8898 -12.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2270 26.2704 -11.6375 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6734 25.1631 -10.9394 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.9082 25.1242 -11.2278 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6835 24.1584 -10.4429 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.8145 23.0226 -9.8446 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.5835 22.0817 -9.0626 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4697 21.6907 -9.2646 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4073 23.4280 -9.3052 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.3885 23.2231 -9.6748 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.8305 23.6255 -9.1876 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.0365 22.1232 -8.8986 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7451 24.3148 -10.2273 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.5708 24.4906 -9.8158 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3678 26.1736 -11.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6018 26.4348 -12.3296 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7453 29.3240 -14.3346 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4073 29.9294 -15.3454 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 4 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 29 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 28 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 27 2 0 0 0 0 + 10 9 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 26 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 15 14 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 18 1 0 0 0 0 + 19 23 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 23 1 6 0 0 0 + 22 21 1 6 0 0 0 + 24 16 1 6 0 0 0 + 24 25 1 0 0 0 0 + 24 20 1 0 0 0 0 + 25 22 1 0 0 0 0 + 26 15 2 0 0 0 0 + 27 26 1 0 0 0 0 + 29 28 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 34 0 0 1 0 0 0 0 0999 V2000 + 109.5854 32.0329 -16.9681 O 0 0 0 0 0 1 0 0 0 0 0 0 + 108.6354 31.6347 -17.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0946 31.4966 -18.2721 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6851 30.8003 -16.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2145 30.4280 -16.5099 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.3924 29.9191 -15.3941 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.0820 29.5260 -14.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5503 28.7254 -13.3002 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3665 28.1062 -13.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3480 28.7586 -13.6320 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1536 28.4118 -13.1797 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9567 27.2758 -12.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6618 26.9590 -12.0343 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0760 27.5180 -11.3805 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1558 26.1731 -12.6736 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0086 26.5291 -12.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8699 25.3132 -11.4310 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9976 24.5775 -10.9219 C 0 0 1 0 0 0 0 0 0 0 0 0 + 104.6662 25.3075 -10.2782 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5850 25.1728 -8.9786 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.6148 24.8752 -9.5748 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1769 23.7421 -10.4973 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.6361 22.5294 -9.8157 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3588 22.7917 -9.2675 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.8448 23.7755 -8.2231 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4647 23.3253 -10.2318 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.9888 24.2274 -11.5988 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.2076 26.9533 -12.4285 N 0 0 0 0 0 4 0 0 0 0 0 0 + 107.3706 29.9235 -14.2174 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.9969 30.7301 -15.0817 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 4 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 30 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 29 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 28 2 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 16 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 15 13 2 0 0 0 0 + 16 17 1 0 0 0 0 + 18 17 1 6 0 0 0 + 18 19 1 0 0 0 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0 0 0 0 0 + 99.8829 23.8478 -9.9366 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.9238 22.6558 -9.2337 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2203 21.9093 -9.1862 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3413 22.5703 -9.5323 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2582 23.7422 -10.2750 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9587 26.3051 -11.8318 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2696 25.9929 -11.9066 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3809 28.2288 -13.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1499 28.3548 -12.6849 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.9940 29.3944 -12.4708 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.8647 30.4497 -13.2405 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8363 30.5465 -14.1843 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.0933 29.3393 -14.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 26 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 21 1 0 0 0 0 + 4 5 1 1 0 0 0 + 5 6 1 0 0 0 0 + 6 20 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 19 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 18 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 12 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 25 1 0 0 0 0 + 26 21 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 0 0 0 0 0 0999 V2000 + 109.6154 35.1091 -17.3700 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.6382 34.0698 -16.9939 O 0 0 0 0 0 0 0 0 0 0 0 0 + 109.1840 33.0037 -16.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.3083 33.0714 -16.5541 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.3211 32.0142 -15.9545 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.7831 30.9610 -15.3252 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.9184 30.1752 -14.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.4114 28.9589 -14.2339 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5115 28.1051 -13.5980 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1426 28.4692 -13.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3122 27.4979 -12.9217 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8916 27.4925 -12.7761 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1967 28.5165 -13.1549 N 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 + 12 26 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 25 2 0 0 0 0 + 16 17 2 0 0 0 0 + 18 17 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 24 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 18 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 10 2 0 0 0 0 + 28 27 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 30 0 0 0 0 0 0 0 0999 V2000 + 111.4131 32.3713 -16.4470 O 0 0 0 0 0 1 0 0 0 0 0 0 + 110.3592 32.2390 -16.4863 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.3413 32.2477 -17.4455 O 0 0 0 0 0 1 0 0 0 0 0 0 + 109.7371 31.3184 -15.5068 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.5578 31.2017 -15.5649 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.8758 30.3166 -14.8087 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.3252 29.3679 -14.0577 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.4474 28.5288 -13.2890 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.0327 28.6978 -13.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1964 27.7056 -12.9646 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8139 27.5739 -12.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0610 28.5492 -13.2079 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7280 28.5500 -12.9208 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.1874 27.4256 -12.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9482 27.0685 -11.9200 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0300 25.8698 -11.3028 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2928 25.4541 -11.3888 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7015 24.2755 -10.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0276 23.9889 -10.5338 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3660 22.8923 -9.7611 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4952 21.9215 -9.3917 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1227 22.2051 -9.5721 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7445 23.4449 -10.1035 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0622 26.4108 -12.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3501 26.3722 -12.3317 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5786 29.7997 -13.9196 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5055 30.5629 -14.7047 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 27 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 25 2 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 24 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 16 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 23 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 17 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 9 2 0 0 0 0 + 27 26 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 30 0 0 1 0 0 0 0 0999 V2000 + 110.4728 32.4470 -19.0230 O 0 0 0 0 0 0 0 0 0 0 0 0 + 110.1220 32.3124 -17.9315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.9530 32.5791 -17.8142 O 0 0 0 0 0 1 0 0 0 0 0 0 + 108.8450 31.7416 -17.1743 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.9037 31.6920 -15.9349 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.1063 30.8458 -15.3282 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.8485 30.5353 -15.6633 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8257 30.0144 -14.6379 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3802 29.4470 -13.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7821 28.2874 -12.9511 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4742 27.8281 -13.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6223 28.6171 -13.5847 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3588 28.3133 -13.2181 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0206 27.2930 -12.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6922 27.0979 -12.0592 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1782 26.3410 -11.6840 O 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9988 27.9695 -12.2671 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9371 26.3354 -12.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5878 25.1951 -11.4357 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.3147 24.1315 -10.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7537 22.9622 -10.2922 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4460 21.9111 -9.7910 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.7399 21.7702 -10.0147 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.3490 23.0040 -10.5212 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5853 24.1244 -10.9733 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1579 26.6454 -12.3676 N 0 0 0 0 0 4 0 0 0 0 0 0 + 107.7195 29.7552 -13.2548 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.3874 30.6605 -13.9794 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 1 1 0 0 0 + 6 28 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 27 2 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 26 2 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 2 0 0 0 0 + 14 18 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 15 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 20 2 0 0 0 0 + 25 24 1 0 0 0 0 + 26 18 2 0 0 0 0 + 28 27 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 30 0 0 0 0 0 0 0 0999 V2000 + 108.5606 29.4769 -17.2646 O 0 0 0 0 0 1 0 0 0 0 0 0 + 109.2502 30.5117 -17.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.0470 30.8677 -18.4976 O 0 0 0 0 0 0 0 0 0 0 0 0 + 109.5020 31.5579 -16.4590 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.0083 31.5028 -15.2756 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.1203 30.4531 -14.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7771 30.6929 -14.6447 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.8595 29.8647 -14.0297 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2785 28.7724 -13.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4301 27.8293 -12.8370 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0144 27.7312 -12.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3112 28.7715 -13.3053 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9924 28.8276 -13.1416 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3860 27.7749 -12.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1296 27.5343 -12.1265 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1044 26.3412 -11.4797 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3704 25.8474 -11.4426 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6980 24.6489 -10.7524 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9728 24.2315 -10.6596 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2878 23.0989 -9.8720 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2588 22.2401 -9.5257 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9463 22.6666 -9.6246 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6523 23.8824 -10.2391 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2096 26.7293 -12.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5190 26.6259 -12.3042 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6772 28.5601 -13.2584 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.6273 29.3690 -13.9056 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 4 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 27 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 26 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 25 2 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 24 2 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 23 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 17 1 0 0 0 0 + 25 24 1 0 0 0 0 + 27 26 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 26 0 0 1 0 0 0 0 0999 V2000 + 110.0149 25.2962 -12.8047 O 0 0 0 0 0 1 0 0 0 0 0 0 + 108.9051 26.0277 -12.7677 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.8863 26.4626 -13.9245 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7852 27.5239 -13.9757 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0251 28.0778 -12.9205 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.9814 27.0538 -12.6284 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7206 27.6178 -12.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5246 28.8532 -13.2902 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3160 29.4257 -13.4577 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2195 28.7535 -12.8426 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9141 28.9791 -12.8951 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3636 27.9888 -12.3250 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2618 27.0282 -11.9743 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9146 25.8064 -11.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.6617 25.6636 -10.9394 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.2900 24.4437 -10.3875 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.1360 23.4536 -10.6076 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.2538 23.5825 -11.4886 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.7588 24.7473 -11.7251 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5036 27.4219 -12.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7194 26.8229 -12.2731 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.9555 28.3348 -12.0256 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.1172 27.5309 -12.3647 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 23 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 1 0 0 0 + 5 22 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 21 2 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 20 2 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 14 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 13 1 0 0 0 0 + 23 22 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 26 0 0 0 0 0 0 0 0999 V2000 + 100.2466 27.2880 -11.8279 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2056 27.7084 -12.3662 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0545 28.6099 -12.7205 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3607 26.8797 -12.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3026 25.8614 -11.3944 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3938 25.1552 -11.0471 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4404 25.3699 -11.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4054 24.4040 -11.7715 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4177 23.5914 -10.5377 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.1029 22.1875 -10.8205 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6616 21.2420 -10.0764 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9628 21.3678 -9.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.8026 20.6497 -8.6772 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0698 22.7551 -8.7974 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5564 23.7377 -9.6079 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5931 26.4372 -12.5685 N 0 0 0 0 0 4 0 0 0 0 0 0 + 103.5436 27.2507 -12.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6759 28.4470 -13.4902 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7790 28.9234 -14.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6261 30.0489 -15.0343 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.8199 30.6126 -15.7100 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9954 29.9936 -15.6949 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.1281 28.8793 -14.9064 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9208 28.2209 -14.3655 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 4 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 15 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 7 2 0 0 0 0 + 17 16 2 0 0 0 0 + 17 4 1 0 0 0 0 + 18 17 1 0 0 0 0 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0 0 0 0 0 + 100.0959 25.9946 -11.3472 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3394 25.5398 -11.4184 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6818 24.3344 -10.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6762 23.5396 -10.1532 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9911 22.2957 -9.5802 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3444 21.9186 -9.4635 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2501 22.7971 -9.9207 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9682 23.9555 -10.6094 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1645 26.4707 -12.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4587 26.4096 -12.2859 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5168 28.8109 -12.9274 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.4220 29.6122 -13.6179 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 4 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 27 1 0 0 0 0 + 7 6 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 26 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 25 2 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 24 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 16 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 23 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 17 1 0 0 0 0 + 25 24 1 0 0 0 0 + 27 26 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 28 0 0 0 0 0 0 0 0999 V2000 + 108.3923 32.0516 -16.4374 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.7396 30.9840 -16.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.9450 30.5804 -16.0560 O 0 0 0 0 0 1 0 0 0 0 0 0 + 107.9619 29.9399 -15.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5582 30.2504 -15.1921 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.6732 29.5887 -14.2841 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1253 28.4589 -13.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2777 27.4788 -13.1486 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9000 27.5098 -12.9254 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1900 28.5888 -13.2662 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8747 28.6955 -13.0083 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.2697 27.6190 -12.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0071 27.3645 -12.0637 N 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9996 26.1665 -11.4398 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2441 25.6548 -11.4414 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5737 24.4624 -10.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8674 24.0772 -10.5954 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1425 22.9699 -9.7912 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1406 22.0876 -9.4511 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8060 22.5338 -9.5323 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5245 23.7602 -10.1356 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0871 26.5476 -12.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3722 26.3889 -12.3956 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5150 28.0947 -13.8224 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.4108 28.8534 -14.6341 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 25 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 23 2 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 22 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 21 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 15 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 7 1 0 0 0 0 + 25 24 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 25 0 0 0 0 0 0 0 0999 V2000 + 107.8255 30.6359 -15.1170 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4696 30.5503 -15.3424 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.5941 29.9239 -14.3622 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1321 28.8951 -13.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4013 27.9169 -13.0104 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0000 27.7762 -12.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2018 28.7857 -13.2158 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8369 28.7328 -13.0200 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3638 27.6128 -12.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1401 27.2865 -12.0246 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2434 26.0856 -11.3820 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5396 25.6969 -11.3504 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9767 24.5106 -10.7357 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0189 23.7115 -10.0739 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4462 22.4918 -9.5183 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7822 22.1477 -9.4800 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6674 22.9525 -10.1501 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2594 24.1032 -10.7786 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2832 26.6358 -12.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5962 26.6760 -12.1922 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5296 28.7667 -13.7005 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.3846 29.6428 -14.3989 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 22 1 0 0 0 0 + 2 1 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 20 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 19 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 13 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 12 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 4 1 0 0 0 0 + 22 21 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 25 0 0 0 0 0 0 0 0999 V2000 + 99.9648 26.8254 -11.6292 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5755 27.5448 -12.1967 N 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9317 28.4702 -12.5815 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9371 27.6024 -12.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3982 28.6433 -13.2471 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6833 28.7608 -13.6170 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5310 27.8658 -13.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9168 28.0422 -13.3296 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6255 28.9959 -14.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0349 28.9889 -14.0235 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.7848 29.8967 -14.8244 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.1644 30.6381 -15.7915 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.7965 30.4834 -15.9815 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.0290 29.8238 -14.9936 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1121 26.7886 -12.4822 N 0 0 0 0 0 4 0 0 0 0 0 0 + 102.8522 26.6845 -12.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4168 25.6003 -11.3324 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1813 24.4458 -10.8956 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3785 24.1582 -11.3778 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.0859 23.0598 -10.8268 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.4588 22.2221 -9.8653 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1372 22.4363 -9.5311 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5019 23.5067 -10.0822 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 2 0 0 0 0 + 4 2 1 0 0 0 0 + 4 16 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 15 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 9 2 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 23 1 0 0 0 0 + 19 18 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 23 22 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 31 0 0 1 0 0 0 0 0999 V2000 + 109.4024 32.5057 -16.9038 O 0 0 0 0 0 1 0 0 0 0 0 0 + 108.5087 32.1654 -16.8058 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.8393 32.3944 -17.8274 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5894 31.2110 -16.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.9183 31.1711 -14.9214 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4248 30.1364 -14.1566 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1159 29.6507 -14.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6851 28.8046 -13.3680 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5057 28.1390 -13.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4421 28.7614 -13.5992 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2764 28.3274 -13.1965 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1386 27.1922 -12.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8658 26.7709 -12.0210 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2248 27.4689 -11.5091 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5013 25.7722 -12.5267 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2285 26.5294 -12.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1869 25.3000 -11.4720 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3001 24.6173 -10.9629 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.7350 24.3488 -11.7409 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7154 24.8276 -9.4521 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.8353 22.9970 -9.0105 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.8363 22.6587 -9.6311 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3308 22.8096 -9.6167 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.7013 24.2240 -10.2189 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.2446 24.3922 -10.4210 O 0 0 0 0 0 1 0 0 0 0 0 0 + 106.7575 23.5165 -11.4830 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.6922 24.9919 -10.9639 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.8433 23.3176 -10.3670 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4219 27.0032 -12.5166 N 0 0 0 0 0 4 0 0 0 0 0 0 + 105.3970 30.1443 -15.2920 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2259 30.7736 -16.3656 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 4 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 29 2 0 0 0 0 + 10 9 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 16 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 15 13 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 6 0 0 0 + 18 28 1 0 0 0 0 + 19 27 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 21 1 0 0 0 0 + 24 20 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 24 1 0 0 0 0 + 28 22 1 0 0 0 0 + 29 16 2 0 0 0 0 + 30 7 1 0 0 0 0 + 31 4 2 0 0 0 0 + 31 30 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 20 22 0 0 1 0 0 0 0 0999 V2000 + 103.4936 29.1284 -14.0828 N 0 0 0 0 0 1 0 0 0 0 0 0 + 102.6266 28.3391 -13.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3876 28.7294 -13.2120 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5462 27.9278 -12.4228 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9505 26.8102 -11.7601 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3030 26.5438 -11.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8538 25.3765 -11.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2926 24.3040 -10.6341 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2582 23.4598 -10.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4126 23.9983 -10.5395 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1468 25.1321 -11.2986 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6898 23.4245 -10.1351 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.5785 24.0647 -9.6739 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5247 24.7708 -10.7428 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.2654 24.2469 -11.8937 F 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5879 22.1130 -9.3395 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.3480 21.6108 -9.1614 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1713 22.1974 -9.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1827 21.6562 -9.2401 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1269 27.2690 -12.6921 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 20 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 11 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 18 1 0 0 0 0 + 10 9 2 0 0 0 0 + 10 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 1 0 0 0 + 12 16 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 19 2 0 0 0 0 + 18 17 1 0 0 0 0 + 20 6 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 0 0 0 0 0 0999 V2000 + 101.5344 24.2646 -10.4439 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6435 24.6251 -10.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8932 25.8134 -11.4784 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.9112 26.6574 -11.9786 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5744 26.6203 -11.7695 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.0578 27.7392 -12.2899 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9712 28.5374 -12.8665 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0947 27.8985 -12.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4616 28.5065 -13.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6296 29.6438 -13.6976 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0617 29.8626 -13.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9059 30.9714 -13.8735 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.3860 30.7949 -13.9194 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.9749 29.6003 -13.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.4092 29.4396 -13.8263 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.8067 28.9468 -15.2426 N 0 0 0 0 0 0 0 0 0 0 0 0 + 109.4509 27.5925 -15.2536 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.6513 27.2011 -16.7671 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.7720 27.7392 -17.5798 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.2018 29.0812 -17.0789 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.2994 29.7605 -16.3247 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1817 28.6021 -13.1157 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.7269 28.7537 -13.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6485 27.9582 -12.6646 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8128 24.0460 -10.4093 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7642 22.7929 -9.7587 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.6643 22.0257 -9.2274 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0222 22.4655 -9.0765 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 25 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 4 2 0 0 0 0 + 9 24 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 23 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 22 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 16 1 0 0 0 0 + 23 22 2 0 0 0 0 + 23 24 1 0 0 0 0 + 25 26 2 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 19 22 0 0 1 0 0 0 0 0999 V2000 + 99.9482 23.4397 -9.5369 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9752 22.2786 -9.4153 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1507 22.3040 -9.7583 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5230 23.4033 -10.4235 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7631 23.5311 -10.9241 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7406 24.7096 -11.4846 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4760 25.3734 -11.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1163 26.6189 -12.0105 C 0 0 1 0 0 3 0 0 0 0 0 0 + 100.8391 27.1404 -11.8527 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5967 28.2730 -12.5435 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5345 28.9767 -13.1545 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7759 28.4496 -13.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7805 29.2348 -13.7847 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1142 28.6513 -13.8373 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2520 29.4660 -14.3550 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3170 28.6886 -13.5182 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0938 27.2923 -12.6193 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7425 24.4945 -10.7052 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3775 24.5051 -10.2012 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 18 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 1 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 12 17 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 16 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 1 0 0 0 0 + 17 8 1 0 0 0 0 + 18 4 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 1 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 102.5141 20.3468 -8.7687 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.2620 21.2518 -9.1674 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7812 22.3941 -9.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8881 23.1947 -10.2262 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4789 24.2740 -10.8452 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1201 24.6964 -10.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3958 25.7463 -11.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9114 26.8927 -12.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0254 27.8764 -12.4040 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6026 28.8854 -13.0981 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9341 28.9635 -13.3296 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6883 27.9336 -13.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0512 27.8871 -13.3180 N 0 0 0 0 0 1 0 0 0 0 0 0 + 105.6821 28.8477 -14.1900 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.4281 30.0808 -14.3945 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.2302 29.6051 -15.2208 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.2123 26.8835 -12.3557 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0956 25.5389 -10.8491 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.0819 24.4079 -10.0744 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2735 23.8996 -10.1616 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5796 22.7094 -9.5502 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 21 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 6 20 1 0 0 0 0 + 7 6 2 0 0 0 0 + 7 18 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 17 1 0 0 0 0 + 13 12 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 8 2 0 0 0 0 + 18 19 2 0 0 0 0 + 20 19 1 0 0 0 0 + 20 21 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 29 0 0 1 0 0 0 0 0999 V2000 + 101.2972 29.1415 -13.2737 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7592 28.7538 -13.2824 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7809 27.7927 -12.7779 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.0220 27.4627 -12.8363 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1209 26.7252 -12.6486 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.5540 26.1826 -12.6796 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2941 27.3330 -12.9232 N 0 0 0 0 0 4 0 0 0 0 0 0 + 107.6990 27.6274 -13.0365 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.2221 27.4907 -12.7344 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.5099 27.4049 -12.5013 N 0 0 0 0 0 2 0 0 0 0 0 0 + 110.1366 28.4459 -12.8212 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.3830 29.2343 -13.5902 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.8355 29.4525 -13.6624 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.4941 28.6392 -12.6678 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.2731 27.5651 -12.1465 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5414 26.9647 -12.1807 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.9587 28.1602 -13.0938 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.2360 27.4273 -12.8948 C 0 0 2 0 0 0 0 0 0 0 0 0 + 101.6827 27.4400 -12.2538 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4367 27.8069 -12.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.6833 27.0440 -11.4780 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0273 25.9014 -11.1782 C 0 0 0 0 0 1 0 0 0 0 0 0 + 98.8769 26.6222 -11.4457 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.4589 26.1617 -10.8607 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.1658 29.0271 -12.7661 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 25 1 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 1 0 0 0 + 3 19 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 18 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 9 16 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 15 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 17 7 1 0 0 0 0 + 18 17 1 6 0 0 0 + 18 4 1 0 0 0 0 + 18 6 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 22 1 0 0 0 0 + 23 24 2 0 0 0 0 + 25 20 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 24 0 0 0 0 0 0 0 0999 V2000 + 99.8711 21.1184 -8.6678 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0015 21.3135 -9.1571 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6309 22.4843 -9.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5667 23.6036 -9.8996 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9666 24.7237 -10.4969 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3239 24.7736 -11.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0017 25.6910 -11.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6111 26.9590 -12.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2960 27.3979 -12.1367 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0109 28.5526 -12.7719 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.9602 29.2885 -13.4569 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2277 28.8656 -13.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2218 29.6671 -13.9892 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6379 29.3084 -13.7719 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5768 29.8883 -12.9095 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7432 30.0736 -14.3303 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5742 27.6903 -12.8896 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2801 25.0970 -11.8869 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.3260 23.8564 -11.3684 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1233 23.6762 -10.8214 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7798 22.5410 -10.2219 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 20 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 17 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 8 1 0 0 0 0 + 18 7 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 28 0 0 0 0 0 0 0 0999 V2000 + 100.9112 28.2648 -12.6076 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9082 27.0625 -12.0273 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1239 26.4312 -12.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2375 25.1945 -11.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2972 24.5275 -10.4911 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.8547 23.4371 -9.9072 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9767 23.3172 -10.5371 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7222 22.1842 -10.4194 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.9281 22.2408 -10.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8101 21.1572 -10.7135 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2151 19.8787 -10.2687 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1143 18.7521 -10.3207 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.3452 18.6947 -10.7729 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7228 19.7697 -11.2287 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.0611 21.0174 -11.0805 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.5423 23.5156 -11.1223 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.7059 24.5433 -11.4365 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3172 24.4186 -11.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2579 26.9961 -12.5251 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1545 28.2170 -13.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3448 28.7922 -13.5487 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4243 29.9966 -14.2377 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1351 30.4382 -15.0768 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9415 30.4966 -14.7455 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.0857 28.8985 -13.1609 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 18 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 10 1 0 0 0 0 + 16 9 2 0 0 0 0 + 17 18 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 7 1 0 0 0 0 + 19 3 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 22 1 0 0 0 0 + 25 20 2 0 0 0 0 + 25 1 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 26 0 0 1 0 0 0 0 0999 V2000 + 100.9615 28.7395 -12.7913 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2116 28.4712 -13.1797 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7833 27.1698 -12.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0544 26.7616 -12.8833 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6941 25.6078 -12.5647 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9621 25.6346 -13.1093 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1831 26.6935 -13.5676 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3932 27.3027 -14.0744 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5575 28.2993 -14.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.7530 28.6621 -14.9584 N 0 0 0 0 0 0 0 0 0 0 0 0 + 109.0144 29.6744 -15.3708 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.9895 28.8955 -16.1120 C 0 0 0 0 0 15 0 0 0 0 0 0 + 110.7246 28.9979 -16.1435 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.6765 28.5257 -15.3019 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.5064 29.3784 -14.2823 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.3060 28.9448 -13.8154 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.0883 27.4032 -13.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0096 26.3990 -12.0480 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7561 26.7733 -11.7844 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9300 25.8347 -11.1942 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.5507 24.5768 -10.7843 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.5847 23.5206 -10.1639 C 0 0 0 0 0 1 0 0 0 0 0 0 + 100.4804 23.4492 -10.7861 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.2012 27.9194 -12.1807 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 24 1 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 18 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 17 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 15 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 10 1 0 0 0 0 + 14 13 1 6 0 0 0 + 14 10 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 4 2 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 23 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 19 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + 102.1429 21.6504 -8.8936 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8544 22.8355 -9.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1355 23.4380 -9.9706 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9105 24.4253 -10.8315 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6662 25.1071 -10.8631 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1348 26.1999 -11.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8615 27.2383 -12.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1424 28.3303 -12.5885 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9209 29.1953 -13.3274 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2419 29.0806 -13.4068 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8451 27.9900 -12.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2438 27.7730 -13.0706 N 0 0 0 0 0 1 0 0 0 0 0 0 + 106.0467 28.6178 -13.9386 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.8177 29.8894 -14.3730 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.1152 29.8960 -13.9692 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1756 27.0267 -12.3329 N 0 0 0 0 0 0 0 0 0 0 0 0 + 99.7916 26.1682 -11.1337 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.4695 25.1286 -10.4450 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6705 24.4562 -10.2546 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7006 23.3647 -9.4886 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 19 1 0 0 0 0 + 6 17 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 16 1 0 0 0 0 + 12 11 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 13 1 0 0 0 0 + 16 7 2 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 23 0 0 1 0 0 0 0 0999 V2000 + 98.7192 22.6872 -8.8442 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.9966 21.7253 -9.0254 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.0073 22.3696 -8.5018 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5749 22.2711 -9.2608 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7927 23.3256 -10.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3419 24.4471 -10.1027 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0049 25.5631 -10.6061 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.7734 25.2651 -11.5162 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.4956 25.8912 -12.2398 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.7143 27.1648 -12.7705 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.6604 28.0146 -12.6360 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3789 29.0409 -13.5723 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4081 29.2651 -14.1111 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1609 28.5982 -13.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2656 29.0076 -14.2676 N 0 0 0 0 0 1 0 0 0 0 0 0 + 106.1530 29.7026 -15.1598 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1938 30.0492 -15.9285 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1289 29.9660 -16.0691 C 0 0 0 0 0 15 0 0 0 0 0 0 + 104.0544 27.5253 -13.2119 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2094 24.7876 -12.7881 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0282 23.7686 -12.0714 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0171 23.9872 -11.4069 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1034 23.1547 -10.1557 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 2 0 0 0 0 + 2 3 1 0 0 0 0 + 4 2 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 22 1 0 0 0 0 + 8 7 1 1 0 0 0 + 9 20 1 6 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 1 0 0 0 + 10 9 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 19 1 0 0 0 0 + 15 14 1 0 0 0 0 + 17 16 3 0 0 0 0 + 19 10 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 5 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 27 0 0 1 0 0 0 0 0999 V2000 + 110.3653 30.8667 -16.3785 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 108.9191 30.4787 -15.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.2794 29.5746 -16.0324 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.1544 28.9920 -15.4938 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.6854 29.3453 -14.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6512 28.6343 -13.4325 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4460 29.2933 -13.7792 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.3184 28.6047 -13.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1103 29.1661 -13.4345 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1072 28.5982 -12.8333 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1941 27.4242 -12.1662 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4373 26.8494 -12.1370 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.6797 25.5538 -11.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8648 24.8156 -11.4756 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7777 23.6594 -10.7961 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5096 23.6259 -10.4283 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0150 22.5861 -9.7164 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7866 22.7265 -9.3901 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.8510 23.8323 -9.8238 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3930 24.8220 -10.5296 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8064 24.7311 -10.8547 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5076 27.4149 -12.6716 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5574 30.0807 -13.5188 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.6507 30.7130 -14.0821 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 24 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 2 0 0 0 0 + 5 23 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 22 2 0 0 0 0 + 9 8 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 1 0 0 0 + 13 14 1 0 0 0 0 + 13 21 2 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 21 16 1 0 0 0 0 + 22 12 1 0 0 0 0 + 24 23 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 99.9095 24.1668 -9.6835 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7047 22.9684 -9.5253 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9033 22.8046 -9.9261 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.4241 23.8210 -10.6355 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6324 23.7036 -11.2032 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8340 25.0390 -11.5040 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6635 25.7445 -11.6272 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.4627 27.0643 -12.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2176 27.6252 -12.2701 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1581 28.8388 -12.8475 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2523 29.5012 -13.3884 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4299 28.8951 -13.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5600 29.6570 -13.4960 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7520 28.8793 -13.2718 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9493 29.7551 -13.6083 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.1107 29.4905 -12.6592 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.0793 28.6781 -13.2429 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.5090 27.2481 -13.4048 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.3940 26.7925 -14.5576 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.6806 26.7763 -15.1983 O 0 0 0 0 0 0 0 0 0 0 0 0 + 110.3043 27.8448 -15.3243 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.6174 29.0852 -14.4814 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5498 27.6415 -12.7263 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7859 24.9406 -10.9543 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4065 25.1468 -10.4885 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 1 0 0 0 + 7 6 1 0 0 0 0 + 7 24 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 23 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 17 1 0 0 0 0 + 23 8 1 0 0 0 0 + 24 4 1 0 0 0 0 + 24 25 2 0 0 0 0 + 25 1 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 33 34 0 0 0 0 0 0 0 0999 V2000 + 112.6059 30.8463 -17.9176 C 0 0 0 0 0 1 0 0 0 0 0 0 + 111.5064 31.2016 -16.8388 N 0 0 0 0 0 2 0 0 0 0 0 0 + 110.4569 30.2994 -16.7505 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.0773 31.1411 -14.6264 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.6466 30.6790 -15.3970 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.3123 30.2441 -15.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6018 30.3258 -14.1525 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.0750 29.7818 -14.1175 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0937 28.7933 -14.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5614 27.8982 -13.7233 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.2822 27.7441 -13.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5039 28.5967 -13.6704 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1625 28.4169 -13.2543 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6757 27.3990 -12.4597 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5788 26.5956 -11.9996 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3158 25.4037 -11.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2552 24.4851 -10.4788 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6823 23.5120 -9.7937 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4517 23.7487 -9.8803 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5970 22.9164 -9.1816 N 0 0 0 0 0 0 0 0 0 0 0 0 + 99.3872 23.2907 -9.2874 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.9501 24.6355 -9.9477 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.8888 25.3547 -10.7646 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1616 24.8907 -10.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8880 26.7527 -12.2623 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8675 28.6263 -15.6736 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.4682 29.6513 -16.2235 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6085 30.2461 -17.5373 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.8710 30.6898 -18.0640 F 0 0 0 0 0 0 0 0 0 0 0 0 + 106.9297 29.9537 -18.2237 F 0 0 0 0 0 0 0 0 0 0 0 0 + 107.8432 31.2117 -17.7802 F 0 0 0 0 0 0 0 0 0 0 0 0 + 110.2534 30.5428 -16.0804 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.6971 30.6250 -16.4796 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 33 1 0 0 0 0 + 3 33 1 0 0 0 0 + 3 32 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 25 2 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 24 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 19 1 0 0 0 0 + 25 15 1 0 0 0 0 + 26 9 2 0 0 0 0 + 27 26 1 0 0 0 0 + 27 6 1 0 0 0 0 + 29 31 1 0 0 0 0 + 30 28 1 0 0 0 0 + 32 5 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 110.9028 27.1405 -15.5135 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.5658 28.2440 -15.1503 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.7567 29.7277 -15.3529 N 0 0 0 0 0 0 0 0 0 0 0 0 + 110.5066 30.1292 -16.6506 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.4565 31.2534 -16.9922 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.9810 30.3874 -14.5003 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.5575 30.2883 -14.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.8330 31.2372 -15.2293 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4219 31.0742 -15.3481 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8299 30.4120 -14.1258 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3981 29.3252 -13.7312 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.7324 28.3725 -12.9990 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4058 27.9768 -13.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5102 28.7800 -13.4935 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2211 28.5204 -13.2093 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.8056 27.4220 -12.4859 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7661 26.6427 -12.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5197 25.4045 -11.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4827 24.5221 -10.6730 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9479 23.4767 -10.1166 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7367 23.7147 -10.1189 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9314 22.8443 -9.4230 N 0 0 0 0 0 0 0 0 0 0 0 0 + 99.7197 23.2204 -9.4834 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.1881 24.4662 -10.1018 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.0807 25.2897 -10.8084 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3942 24.8651 -10.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0311 26.8172 -12.4388 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.8783 29.3866 -13.6524 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 3 2 1 0 0 0 0 + 3 6 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 28 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 28 1 0 0 0 0 + 11 12 1 1 0 0 0 + 13 12 1 0 0 0 0 + 13 27 2 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 26 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 20 1 0 0 0 0 + 21 22 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 25 1 0 0 0 0 + 26 21 1 0 0 0 0 + 27 17 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 28 0 0 0 0 0 0 0 0999 V2000 + 109.1750 31.8319 -16.4748 O 0 0 0 0 0 0 0 0 0 0 0 0 + 109.3846 31.5579 -15.4280 N 0 0 0 0 0 0 0 0 0 0 0 0 + 110.2805 31.9925 -14.9027 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.3413 30.7817 -14.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.6499 30.5629 -13.4396 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.7226 29.8701 -12.6519 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3934 29.5277 -13.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6247 28.7597 -12.3588 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3941 28.0723 -12.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6087 28.7729 -13.3963 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2305 28.5534 -13.2069 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.7411 27.5096 -12.4752 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6133 26.7179 -12.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2784 25.4608 -11.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1232 24.3974 -10.8224 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5733 23.3436 -10.2953 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4159 23.7246 -10.2771 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5082 22.9184 -9.5864 N 0 0 0 0 0 0 0 0 0 0 0 0 + 99.3688 23.3289 -9.4839 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.9524 24.7299 -9.9942 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.9137 25.4551 -10.8327 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1779 24.9324 -10.9477 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8946 26.9867 -12.0018 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0751 29.8860 -14.4268 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.1841 30.2907 -15.3458 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 2 0 0 0 0 + 2 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 23 2 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 23 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 22 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 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26.9856 -12.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0374 27.7433 -12.4327 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1466 28.8534 -13.1971 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4331 28.8434 -13.5517 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9529 29.8333 -14.3160 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2041 29.7212 -14.4925 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.0569 28.7040 -14.0300 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.4908 27.7066 -13.3740 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1247 27.7579 -13.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6447 25.2719 -11.7622 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1717 21.5812 -10.0172 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 3 2 0 0 0 0 + 4 2 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 18 23 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 23 1 0 0 0 0 + 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0 + 104.1350 29.7201 -14.2926 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3135 29.3094 -14.1187 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.7624 28.1041 -13.3744 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.7912 27.3918 -12.8774 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4645 27.7734 -13.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9743 25.3695 -11.5592 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9464 21.1910 -10.4748 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.9605 19.8355 -10.0522 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 3 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 22 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 21 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 20 1 0 0 0 0 + 21 13 2 0 0 0 0 + 22 8 2 0 0 0 0 + 23 6 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 27 0 0 1 0 0 0 0 0999 V2000 + 109.2454 30.6278 -15.0458 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.4188 29.9630 -14.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.4386 29.0759 -14.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.8354 27.8374 -13.7359 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9156 26.9908 -13.2619 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.5600 27.3764 -13.1632 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.1333 28.5770 -13.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7890 28.9554 -13.5260 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6964 28.2835 -13.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5170 28.9146 -13.0942 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4634 28.3482 -12.5127 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5235 27.1733 -11.8417 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7577 26.5806 -11.8031 C 0 0 2 0 0 3 0 0 0 0 0 0 + 101.9140 25.3289 -11.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9791 24.5730 -10.3682 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4729 23.4309 -9.8633 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7281 23.4751 -10.1681 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4983 22.4381 -9.8615 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7201 22.6470 -10.1259 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.2826 23.8701 -10.7350 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.3628 24.7104 -11.2870 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0444 24.5960 -10.9273 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8502 27.1139 -12.3555 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0740 29.4555 -14.0446 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 3 0 0 0 0 + 2 3 1 0 0 0 0 + 3 24 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 23 2 0 0 0 0 + 10 9 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 1 0 0 0 + 14 22 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 16 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 17 1 0 0 0 0 + 23 13 1 0 0 0 0 + 24 7 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 31 0 0 1 0 0 0 0 0999 V2000 + 107.6808 29.5950 -14.3378 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3227 29.8469 -14.1870 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.4539 28.8608 -13.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0937 29.1664 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0 + 107.1601 24.9638 -12.7489 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.0565 24.0051 -12.5393 O 0 0 0 0 0 0 0 0 0 0 0 0 + 109.2239 24.4691 -12.8031 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.1929 25.7018 -13.2948 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.1880 28.3493 -13.9870 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 1 27 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 20 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 19 2 0 0 0 0 + 6 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 6 0 0 0 + 10 18 2 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 13 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 9 1 0 0 0 0 + 21 20 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 24 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 22 1 0 0 0 0 + 26 25 2 0 0 0 0 + 27 21 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 28 0 0 0 0 0 0 0 0999 V2000 + 105.1381 17.8167 -7.4984 N 0 0 0 0 0 1 0 0 0 0 0 0 + 105.8127 18.2101 -8.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5621 17.4992 -9.1704 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5496 19.4415 -9.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2940 20.0336 -8.9420 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9205 21.3263 -9.3579 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5973 21.9501 -10.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2203 23.1693 -10.8439 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0376 23.8906 -10.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0310 23.4593 -10.0307 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8888 24.1230 -10.0781 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.6733 25.2223 -10.8475 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8070 25.6695 -11.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8083 26.9657 -12.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7496 27.8587 -12.3527 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0988 28.9581 -13.0363 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4280 28.7850 -13.2699 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1288 29.6963 -13.9649 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3667 29.4050 -14.0131 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.0522 28.2866 -13.4055 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2776 27.4085 -12.7850 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8895 27.5845 -12.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9689 25.0522 -11.4204 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5908 21.1569 -11.0883 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9330 19.8414 -10.7050 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 2 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 23 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 17 22 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 14 2 0 0 0 0 + 23 9 2 0 0 0 0 + 24 25 1 0 0 0 0 + 24 7 2 0 0 0 0 + 25 4 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 111.1479 21.0860 -11.6345 O 0 0 0 0 0 1 0 0 0 0 0 0 + 111.1762 21.7166 -12.5566 C 0 0 0 0 0 3 0 0 0 0 0 0 + 111.8764 21.7842 -12.4816 O 0 0 0 0 0 1 0 0 0 0 0 0 + 109.9736 22.4195 -12.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 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N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.6524 23.7341 -13.0527 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.7052 22.9643 -12.9978 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 4 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 8 1 1 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 22 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 14 2 0 0 0 0 + 23 9 2 0 0 0 0 + 23 13 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 7 1 0 0 0 0 + 25 4 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 32 35 0 0 0 0 0 0 0 0999 V2000 + 115.4860 31.4864 -18.0470 C 0 0 0 0 0 3 0 0 0 0 0 0 + 114.7433 30.8542 -17.9601 C 0 0 0 0 0 0 0 0 0 0 0 0 + 113.9418 29.8224 -17.9262 N 0 0 0 0 0 0 0 0 0 0 0 0 + 114.7219 29.3798 -18.3674 C 0 0 0 0 0 3 0 0 0 0 0 0 + 115.1639 28.6403 -19.0539 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.6733 29.9861 -17.8615 C 0 0 0 0 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23.6936 -10.0413 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5738 22.8938 -9.3479 N 0 0 0 0 0 0 0 0 0 0 0 0 + 99.4062 23.3246 -9.3629 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.0241 24.6426 -9.9504 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.9784 25.4413 -10.7010 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2419 24.8820 -10.8051 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0190 26.5276 -12.5111 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.8076 28.2550 -14.7595 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 3 0 0 0 0 + 2 3 1 0 0 0 0 + 3 6 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 32 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 31 2 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 30 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 25 24 1 0 0 0 0 + 25 26 1 0 0 0 0 + 27 26 2 0 0 0 0 + 28 27 1 0 0 0 0 + 29 28 2 0 0 0 0 + 30 29 1 0 0 0 0 + 30 25 1 0 0 0 0 + 31 21 1 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18.9896 -8.9878 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.7880 18.1976 -9.5464 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0107 18.7306 -9.7304 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.7678 20.5958 -10.0099 C 0 0 2 0 0 3 0 0 0 0 0 0 + 100.9959 23.3853 -11.4848 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.4153 24.7704 -12.0380 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.4093 25.1434 -11.2724 C 0 0 2 0 0 0 0 0 0 0 0 0 + 104.9419 27.3149 -12.4056 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5177 30.2761 -15.1232 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5282 30.7596 -15.9503 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 3 3 0 0 0 0 + 3 2 1 0 0 0 0 + 4 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 6 0 0 0 + 5 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 1 6 0 0 0 + 14 13 1 0 0 0 0 + 14 34 2 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 17 1 1 0 0 0 + 18 34 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 33 1 0 0 0 0 + 19 20 1 6 0 0 0 + 21 20 1 6 0 0 0 + 22 23 1 1 0 0 0 + 22 21 1 0 0 0 0 + 24 31 1 1 0 0 0 + 24 25 1 0 0 0 0 + 24 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0 0 0 0 2 0 0 0 0 0 0 + 101.8376 27.4904 -12.5163 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8076 26.6958 -12.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6147 25.4637 -11.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5682 24.5187 -10.8265 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0836 23.5536 -10.0641 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8167 23.7806 -10.1058 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9846 22.9891 -9.3610 N 0 0 0 0 0 0 0 0 0 0 0 0 + 99.7646 23.3881 -9.4230 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.2503 24.6033 -10.1474 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.1418 25.2926 -10.9083 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4679 24.9285 -10.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0931 26.9848 -12.3214 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7301 29.7692 -13.5757 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.5492 30.4429 -14.4745 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.0348 31.8143 -16.3784 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.9999 32.9456 -16.5299 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 29 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 28 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 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0 0 0 0 0 + 107.6771 23.9011 -12.4730 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.4695 25.1424 -13.1401 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2771 25.6876 -13.1003 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.1441 25.1826 -12.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8393 25.5310 -12.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1881 26.6892 -12.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9794 26.9265 -12.7101 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3226 28.2910 -12.7380 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.8969 29.0757 -13.3342 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2299 28.8579 -13.4113 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7932 27.7656 -12.9580 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9014 23.0813 -9.9415 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6887 22.9105 -9.2851 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 22 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 21 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 8 1 0 0 0 0 + 14 6 1 0 0 0 0 + 15 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0 0 0 0 0 0 0 0 0 0 + 101.2585 27.6623 -12.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1703 27.3686 -12.3347 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4603 28.7884 -13.3253 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7616 28.6490 -13.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2612 29.4349 -14.4659 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8591 28.0357 -13.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0708 29.4659 -13.1703 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.2728 30.0892 -13.2298 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.2555 29.3890 -13.5031 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.3115 28.0978 -13.0966 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.0524 27.3637 -13.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 7 6 1 6 0 0 0 + 7 15 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 10 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 6 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 16 1 0 0 0 0 + 19 18 1 0 0 0 0 + 19 5 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 22 2 0 0 0 0 + 21 26 1 0 0 0 0 + 21 4 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 2 0 0 0 0 + 24 25 1 0 0 0 0 + 26 25 2 0 0 0 0 + 26 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 33 0 0 1 0 0 0 0 0999 V2000 + 107.7798 29.4531 -12.9404 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.7384 28.3143 -13.0622 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4752 28.3793 -13.5659 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7614 27.5013 -12.8636 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.3876 27.5951 -12.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4946 26.7567 -12.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6255 25.3875 -12.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2526 24.6031 -13.1166 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0197 23.3382 -12.6710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4443 23.3023 -11.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1963 22.3540 -10.4336 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3563 22.6236 -9.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1993 21.3258 -8.8103 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.9856 21.0204 -8.6911 O 0 0 0 0 0 1 0 0 0 0 0 0 + 101.0026 23.8683 -9.0896 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4620 25.0538 -9.8196 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1247 24.6481 -11.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1461 27.4332 -12.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0396 26.9514 -12.1618 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2885 28.6537 -12.8975 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6136 28.8217 -13.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0101 29.8957 -13.5598 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6994 26.6947 -12.1980 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.6904 25.9046 -10.9527 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9195 25.1305 -10.7722 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.9397 23.8168 -10.3674 F 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0220 25.1673 -11.7374 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.1191 26.3442 -12.4389 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9297 27.0862 -12.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 29 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 23 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 18 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 17 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 17 2 0 0 0 0 + 10 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0 0 + 104.0339 25.4678 -10.5437 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.1802 24.3004 -9.9339 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4157 23.8060 -9.2103 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.9991 23.7018 -9.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5682 22.4112 -9.4343 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1730 22.1843 -9.4597 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.4623 23.2425 -9.5059 C 0 0 1 0 0 3 0 0 0 0 0 0 + 99.2465 23.3285 -8.7673 F 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8783 24.5513 -9.9197 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1126 24.5780 -10.5179 C 0 0 1 0 0 3 0 0 0 0 0 0 + 100.8438 27.0741 -12.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9266 26.3552 -11.9606 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7833 28.2895 -12.6681 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.9619 28.4721 -13.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1910 29.3058 -14.1248 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7843 26.1213 -13.5923 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1147 26.2843 -13.9627 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2780 27.6010 -13.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5644 28.1972 -14.0451 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 10 1 1 0 0 0 + 11 12 1 0 0 0 0 + 11 21 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 18 19 1 1 0 0 0 + 20 18 1 0 0 0 0 + 21 20 1 1 0 0 0 + 21 15 1 0 0 0 0 + 22 10 1 0 0 0 0 + 22 23 2 0 0 0 0 + 24 22 1 0 0 0 0 + 25 9 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 2 0 0 0 0 + 27 8 2 0 0 0 0 + 28 29 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 7 2 0 0 0 0 + 30 4 2 0 0 0 0 + 30 29 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 33 0 0 1 0 0 0 0 0999 V2000 + 108.0712 25.5674 -10.4757 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.2021 26.1267 -11.5724 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9650 25.8548 -12.5684 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.3411 26.9517 -12.9022 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0648 27.4856 -13.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8970 27.0309 -12.5782 C 0 0 2 0 0 3 0 0 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-13.2672 F 0 0 0 0 0 0 0 0 0 0 0 0 + 109.0226 26.8028 -13.9398 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.7090 25.8451 -13.3040 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5294 26.4092 -12.7514 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 1 0 0 0 + 3 2 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 7 16 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 6 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 12 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 6 0 0 0 + 16 10 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 6 1 0 0 0 0 + 19 17 1 0 0 0 0 + 20 19 1 0 0 0 0 + 20 5 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 23 1 6 0 0 0 + 22 4 1 0 0 0 0 + 22 28 1 0 0 0 0 + 22 3 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 6 0 0 0 + 26 24 1 0 0 0 0 + 26 27 1 0 0 0 0 + 28 27 1 1 0 0 0 + 28 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 34 0 0 1 0 0 0 0 0999 V2000 + 103.8719 19.8863 -9.8155 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.5158 20.8824 -10.7397 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0513 22.0519 -10.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6565 22.0685 -9.2172 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2558 23.2639 -8.8129 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2428 24.5367 -9.4476 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5577 24.3443 -10.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6338 25.2405 -11.4803 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.2152 26.4257 -11.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8355 27.3302 -12.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1741 27.4980 -12.9428 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.6444 28.6340 -13.5147 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9769 28.6493 -13.3691 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8733 29.8843 -13.3462 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.3890 27.4662 -12.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7337 27.0150 -12.8461 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.9658 25.6234 -12.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.8119 25.4846 -13.6167 I 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8991 24.7549 -12.8921 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1994 23.5742 -12.9210 F 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5735 25.4262 -12.6365 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.2907 26.7338 -12.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7470 28.3050 -13.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8554 29.3200 -13.6719 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6064 27.9386 -12.3877 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.7956 26.8521 -11.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9244 26.3214 -11.0278 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0183 24.3921 -12.4191 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8199 22.9787 -12.5328 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9336 23.0166 -10.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 1 6 0 0 0 + 8 7 1 0 0 0 0 + 9 26 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 22 1 0 0 0 0 + 11 10 1 1 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 22 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 17 2 0 0 0 0 + 19 21 1 0 0 0 0 + 20 19 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 10 1 0 0 0 0 + 23 25 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 2 0 0 0 0 + 28 8 1 0 0 0 0 + 29 28 1 0 0 0 0 + 29 30 1 0 0 0 0 + 30 7 1 0 0 0 0 + 30 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 32 0 0 1 0 0 0 0 0999 V2000 + 106.8695 29.1340 -12.9093 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.1584 27.9328 -12.5830 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9022 28.1028 -12.7060 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.2106 26.9382 -12.6692 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.8320 27.0201 -12.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0569 26.2779 -11.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3105 25.1024 -11.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4964 23.9399 -11.3523 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8898 23.0281 -10.5609 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9578 23.5565 -9.7214 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6925 22.7691 -8.9275 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.8014 23.5212 -8.3305 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.9248 25.0611 -8.5513 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1916 25.5445 -9.5014 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2497 24.8283 -10.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6996 26.9048 -11.9545 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.6310 26.5226 -11.4065 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8108 28.0903 -12.5131 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0114 28.2176 -13.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3797 29.1729 -13.6780 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1480 25.9326 -12.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1221 24.6079 -13.0784 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4417 23.8985 -13.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4197 22.6117 -13.1499 F 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5714 24.5614 -13.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.0981 23.9207 -13.5037 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6054 25.9534 -13.0816 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4079 26.5830 -12.8009 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 1 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 15 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 10 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 6 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 16 1 0 0 0 0 + 19 18 1 0 0 0 0 + 19 5 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 4 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 24 1 0 0 0 0 + 23 25 2 0 0 0 0 + 23 22 1 0 0 0 0 + 25 27 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 28 2 0 0 0 0 + 28 21 1 0 0 0 0 + 28 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 34 0 0 1 0 0 0 0 0999 V2000 + 106.5841 24.5384 -13.8406 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.6251 25.5191 -13.9143 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2857 25.4986 -13.5379 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9829 26.6179 -13.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6918 26.9922 -12.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8470 26.3500 -11.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0008 25.1502 -11.0575 C 0 0 2 0 0 3 0 0 0 0 0 0 + 100.9419 24.3592 -10.6845 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3158 23.5548 -9.7270 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6478 23.4039 -9.8749 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.3725 22.3208 -9.5240 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7154 22.5848 -9.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5136 21.5074 -8.7863 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7403 20.9179 -8.4053 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2260 24.1469 -9.2353 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4270 25.0490 -9.9942 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1298 24.4830 -10.4879 C 0 0 2 0 0 3 0 0 0 0 0 0 + 100.5675 27.1524 -11.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.5525 27.0555 -10.9849 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7221 28.2141 -12.5151 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.9693 28.1848 -13.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4087 28.9769 -13.8743 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1265 27.4767 -12.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3626 28.8293 -12.2036 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5803 29.4577 -12.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5351 30.6996 -11.8421 F 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5361 28.8067 -12.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.0393 29.5030 -12.9990 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 107.4827 27.3234 -13.2638 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1087 26.7277 -13.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 30 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 23 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 6 1 1 0 0 0 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0 0 0 0 0 0 0 + 104.2301 26.9508 -12.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9741 28.1121 -12.3759 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1421 27.9578 -12.4742 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7967 29.1403 -12.8483 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.4009 26.6577 -12.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6373 26.0849 -13.0352 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.6171 24.6656 -13.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.2047 24.0396 -13.3319 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4923 24.0083 -13.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5523 22.7424 -13.2336 F 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0697 24.6436 -13.2583 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.1337 25.9865 -12.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9992 28.1367 -13.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3547 29.1416 -13.6307 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8036 28.0003 -12.4931 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.7262 26.8126 -11.8839 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.6822 26.3503 -11.3578 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5967 23.8833 -11.1746 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0082 22.9453 -10.5282 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1387 23.4360 -9.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9024 22.6401 -9.0239 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 29 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 12 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 18 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 18 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 14 1 0 0 0 0 + 21 10 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 9 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 8 1 0 0 0 0 + 25 26 2 0 0 0 0 + 27 7 2 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 30 1 0 0 0 0 + 30 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 33 38 0 0 1 0 0 0 0 0999 V2000 + 105.5127 23.7777 -9.0879 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.2719 24.2611 -9.8050 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1515 25.4593 -10.4067 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8519 25.5317 -11.0272 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.3394 26.5466 -11.8873 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.9929 27.3039 -12.6925 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.2854 27.1220 -13.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8328 25.8646 -13.5329 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.0660 25.9813 -14.0466 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3308 27.3357 -14.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5914 27.9136 -14.2544 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5518 29.2728 -14.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.6722 29.8199 -14.9780 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.6578 31.1222 -15.1525 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.8952 31.4560 -15.9722 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.7906 32.6764 -16.0562 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.8251 32.2661 -16.0330 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4742 29.9935 -14.1051 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.3168 29.4017 -13.6258 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.2162 28.0371 -13.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0234 28.3472 -13.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2453 29.1882 -14.0198 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8785 28.2270 -12.5487 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.9398 27.0338 -11.9783 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0078 26.5388 -11.7185 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1822 24.5099 -10.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9398 24.2457 -10.1757 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5451 22.9460 -9.6931 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.3493 22.9592 -9.0230 F 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3219 22.0589 -9.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6488 20.5843 -8.7938 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6979 22.3618 -9.2396 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0852 23.6565 -9.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 33 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 26 1 0 0 0 0 + 4 3 1 1 0 0 0 + 5 24 1 1 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 5 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 20 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 12 18 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 15 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 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0 0 0 0 0 0 0 0 0 0 + 108.8971 31.2569 -13.9690 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.9795 31.7135 -14.6155 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.7836 32.2261 -14.5693 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.3863 32.3218 -15.8044 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.2519 31.3033 -16.1618 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.6874 30.1292 -13.1353 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5100 29.3407 -13.1404 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.4876 28.0843 -13.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2741 28.4246 -13.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6820 29.1659 -14.2600 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0128 28.3939 -12.8925 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0020 27.3185 -12.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0953 26.8997 -11.5204 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2751 24.7989 -10.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7421 24.0310 -11.6152 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.4567 22.7241 -11.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5138 22.5468 -12.1158 F 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9601 22.0904 -10.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4174 20.6406 -10.1361 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7824 22.6679 -9.4275 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9702 24.0684 -9.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 27 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 1 0 0 0 + 6 7 1 1 0 0 0 + 6 5 1 0 0 0 0 + 7 8 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 21 1 0 0 0 0 + 10 11 1 1 0 0 0 + 12 13 1 1 0 0 0 + 12 11 1 0 0 0 0 + 12 19 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 7 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 24 1 0 0 0 0 + 22 6 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 5 1 0 0 0 0 + 25 26 2 0 0 0 0 + 27 34 2 0 0 0 0 + 28 29 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 31 2 0 0 0 0 + 30 29 1 0 0 0 0 + 31 32 1 0 0 0 0 + 31 33 1 0 0 0 0 + 34 33 1 0 0 0 0 + 34 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 34 0 0 1 0 0 0 0 0999 V2000 + 103.0568 20.0563 -9.6005 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.9065 20.9695 -10.6443 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6791 22.1903 -10.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4214 22.5330 -9.0273 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0232 23.8151 -8.6586 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1519 24.8682 -9.5584 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4595 24.5058 -10.8084 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5857 25.1911 -11.9737 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.4366 26.5826 -12.2456 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.1867 27.3905 -12.8432 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5595 27.3737 -13.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2007 28.5111 -13.4659 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4942 28.3608 -13.2806 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.4575 29.5166 -13.1653 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.7695 27.0669 -13.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0574 26.4149 -13.0039 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.0563 25.0312 -12.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.4839 24.1966 -13.1244 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0157 24.4364 -12.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8664 23.0895 -12.7900 F 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7839 25.2014 -12.5414 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.5899 26.4924 -12.8004 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3272 28.5607 -13.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6397 29.5872 -13.6843 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1334 28.3779 -12.6168 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.1333 27.2673 -11.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2479 26.9477 -11.1750 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9215 24.4459 -13.0660 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6608 23.0744 -12.6200 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6564 23.0970 -11.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 28 1 1 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 6 0 0 0 + 9 8 1 0 0 0 0 + 9 26 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 22 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 22 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 19 2 0 0 0 0 + 18 17 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 19 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 10 1 0 0 0 0 + 23 25 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 2 0 0 0 0 + 28 29 1 0 0 0 0 + 29 30 1 0 0 0 0 + 30 7 1 0 0 0 0 + 30 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 36 41 0 0 1 0 0 0 0 0999 V2000 + 111.3475 29.9510 -13.6247 C 0 0 0 0 0 1 0 0 0 0 0 0 + 110.1896 29.3367 -12.9121 O 0 0 0 0 0 0 0 0 0 0 0 0 + 109.0360 29.7910 -13.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.0302 30.7125 -14.5318 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.9977 31.0730 -15.1207 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8559 30.3029 -14.9134 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.6438 29.4905 -13.8822 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6176 28.8229 -13.2321 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.2371 28.6289 -13.6622 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.4033 27.7032 -13.3277 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.7380 26.4497 -12.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7838 25.7067 -13.0715 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.9809 24.7274 -12.0681 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1877 23.8657 -11.8655 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.8613 24.7095 -11.2607 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.3736 23.6938 -10.3866 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0620 23.7161 -10.0422 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.3939 22.5246 -9.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9864 21.3267 -9.3739 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1174 20.2799 -8.9620 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.8574 20.3870 -8.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.6853 19.4626 -7.4907 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 99.2907 21.5304 -8.4762 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.9642 22.5319 -9.1280 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3529 24.9558 -10.1793 C 0 0 2 0 0 3 0 0 0 0 0 0 + 100.0768 25.1030 -9.7776 F 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8134 26.0195 -10.9950 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0279 25.7530 -11.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9822 28.2682 -13.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9811 27.7324 -13.4769 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1653 29.3527 -14.2987 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4712 29.5852 -14.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8788 30.6390 -14.9577 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1436 28.5676 -12.0018 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4804 28.7693 -11.9156 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.8284 29.3020 -13.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 36 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 36 2 0 0 0 0 + 8 34 1 1 0 0 0 + 9 32 1 1 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 1 0 0 0 + 11 28 2 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 + 15 16 1 6 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 1 0 0 0 + 18 19 2 0 0 0 0 + 18 24 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 23 21 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 17 1 0 0 0 0 + 25 26 1 6 0 0 0 + 27 25 1 0 0 0 0 + 28 15 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 30 2 0 0 0 0 + 29 10 1 0 0 0 0 + 31 29 1 0 0 0 0 + 32 31 1 0 0 0 0 + 33 32 2 0 0 0 0 + 34 35 1 0 0 0 0 + 36 35 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 31 0 0 1 0 0 0 0 0999 V2000 + 100.0032 20.7818 -8.6048 C 0 0 0 0 0 1 0 0 0 0 0 0 + 100.9505 21.6376 -8.9656 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5586 22.7434 -9.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.4575 23.1647 -9.6286 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.2889 23.9045 -10.0388 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.1332 24.6885 -10.6393 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2907 24.5628 -10.6612 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2154 25.0986 -11.2248 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.3894 26.1621 -11.9751 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.3393 26.6636 -12.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5854 26.2948 -12.6437 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1829 25.5879 -12.3514 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.5816 25.4328 -12.4471 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9247 24.4871 -12.6975 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.5723 25.6710 -12.6411 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7725 25.2619 -12.3261 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.1202 25.2495 -11.8146 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.2803 25.7628 -13.3163 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.5958 23.8861 -13.4876 Br 0 0 0 0 0 15 0 0 0 0 0 0 + 105.7226 27.3153 -13.2854 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.6470 26.3891 -12.9159 C 0 0 1 0 0 0 0 0 0 0 0 0 + 102.7638 28.0621 -13.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1460 28.8453 -13.6384 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4166 27.9713 -12.9440 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.4710 27.2207 -12.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5536 27.5768 -11.1176 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2733 24.1501 -10.5738 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7714 23.2235 -10.0998 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5301 23.5708 -9.9974 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 7 29 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 27 1 1 0 0 0 + 9 10 1 1 0 0 0 + 9 8 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 1 0 0 0 + 13 16 1 0 0 0 0 + 14 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 15 1 0 0 0 0 + 21 20 1 1 0 0 0 + 21 11 1 0 0 0 0 + 21 15 1 0 0 0 0 + 21 12 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 10 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 9 1 0 0 0 0 + 25 26 2 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 33 0 0 1 0 0 0 0 0999 V2000 + 107.5543 24.9756 -13.7495 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.6818 26.1307 -13.4919 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2947 26.0091 -13.5640 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7344 27.2042 -13.1888 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.3677 27.3956 -12.9558 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5108 26.6765 -12.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7366 25.3795 -11.7220 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.7589 24.5493 -11.8684 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6653 23.3099 -11.5452 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6500 23.4443 -10.6440 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.1077 22.4144 -9.8780 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.9025 22.6162 -9.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1512 21.3524 -9.0173 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.6336 21.0045 -8.5018 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3058 23.8766 -9.2928 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9551 25.0482 -9.8734 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0152 24.6754 -10.8472 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.1669 27.3326 -12.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0818 26.8926 -12.2480 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2964 28.5126 -13.1038 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5604 28.5360 -13.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9762 29.3348 -14.3633 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7854 28.0990 -13.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8914 29.4880 -13.2159 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.1221 30.1197 -13.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.4877 31.4541 -14.5165 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 108.2404 29.5151 -12.9590 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.2669 28.1305 -12.9790 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.0158 27.4360 -13.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 29 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 5 6 2 0 0 0 0 + 7 6 1 1 0 0 0 + 7 17 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 6 0 0 0 + 11 12 1 0 0 0 0 + 12 15 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 10 1 0 0 0 0 + 17 16 1 1 0 0 0 + 18 6 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 18 1 0 0 0 0 + 21 20 1 0 0 0 0 + 21 5 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 29 2 0 0 0 0 + 23 24 1 0 0 0 0 + 23 4 1 0 0 0 0 + 24 25 2 0 0 0 0 + 25 27 1 0 0 0 0 + 26 25 1 0 0 0 0 + 28 27 2 0 0 0 0 + 29 28 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 35 0 0 1 0 0 0 0 0999 V2000 + 111.2797 30.8341 -16.2046 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.4415 30.1408 -15.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.5761 29.5201 -14.7893 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.4195 30.0084 -14.7889 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3910 29.3623 -14.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3257 30.0719 -13.7911 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.1433 29.4605 -13.3931 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.0309 28.0893 -13.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0673 27.1681 -13.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7643 27.2797 -12.6270 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.1059 26.4469 -11.8852 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.6207 25.4006 -11.0827 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.8600 25.4306 -10.3670 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0828 24.2695 -9.7776 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3111 23.8213 -8.9689 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.9852 23.5198 -9.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6244 22.1478 -9.5351 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2908 21.8140 -9.5906 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.5726 22.7612 -9.7008 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.7512 22.7376 -8.8488 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8787 24.1458 -10.0431 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0388 24.3620 -10.5155 C 0 0 1 0 0 3 0 0 0 0 0 0 + 100.6859 26.9167 -11.9646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.7527 26.3459 -11.6002 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6342 28.1158 -12.5281 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.8195 28.3777 -13.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0422 29.3402 -13.7495 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6615 25.9662 -13.5116 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9084 26.0493 -13.9179 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1664 27.4437 -13.8646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3689 28.0330 -14.1698 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 3 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 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3 0 0 0 0 0 0 + 104.8835 27.9511 -13.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9781 26.9963 -13.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6765 27.1040 -12.5554 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.0746 26.2934 -11.7595 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.6424 25.2681 -10.9918 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.9239 25.3136 -10.3260 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.1610 24.1150 -9.8207 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3702 23.6855 -9.1222 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.0588 23.3796 -9.8411 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.7809 22.0313 -9.3204 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.4350 21.5967 -9.4727 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.6118 22.4839 -9.7852 C 0 0 1 0 0 3 0 0 0 0 0 0 + 98.7284 22.4180 -9.0691 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9099 23.8508 -10.1062 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0755 24.1654 -10.4548 C 0 0 1 0 0 3 0 0 0 0 0 0 + 100.6582 26.7553 -11.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.7679 26.1924 -11.3070 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5502 27.9169 -12.3940 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6995 28.1766 -12.9292 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8940 29.1259 -13.6595 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5366 25.7789 -13.5227 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.7862 25.9485 -13.9854 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0289 27.2961 -13.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2091 27.9088 -14.2515 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 3 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 31 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 1 6 0 0 0 + 10 11 1 0 0 0 0 + 11 23 1 1 0 0 0 + 11 12 1 0 0 0 0 + 12 22 1 0 0 0 0 + 12 13 1 1 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 14 1 0 0 0 0 + 16 17 1 1 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 1 1 0 0 0 + 21 19 1 0 0 0 0 + 22 21 1 1 0 0 0 + 22 16 1 0 0 0 0 + 23 24 2 0 0 0 0 + 25 23 1 0 0 0 0 + 26 10 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 2 0 0 0 0 + 28 9 2 0 0 0 0 + 29 30 1 0 0 0 0 + 29 28 1 0 0 0 0 + 30 8 2 0 0 0 0 + 31 30 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 37 42 0 0 1 0 0 0 0 0999 V2000 + 116.5670 27.9885 -14.9023 C 0 0 0 0 0 1 0 0 0 0 0 0 + 115.5321 27.7845 -15.3064 O 0 0 0 0 0 0 0 0 0 0 0 0 + 114.1734 28.3645 -15.0087 C 0 0 2 0 0 3 0 0 0 0 0 0 + 113.9659 28.8338 -14.3006 C 0 0 0 0 0 2 0 0 0 0 0 0 + 113.0041 28.8817 -13.6918 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.7998 28.6642 -13.6574 C 0 0 1 0 0 3 0 0 0 0 0 0 + 110.4964 28.9766 -13.0559 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.0620 27.8160 -12.8001 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.7204 27.6519 -12.8307 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7682 28.5055 -12.4910 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4407 28.2295 -12.6117 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.0318 27.1012 -13.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8180 26.4270 -13.1157 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.5598 26.9600 -12.7251 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.5919 26.3607 -12.0696 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.6732 25.1986 -11.2339 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.8412 24.8171 -10.4624 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5306 23.7285 -9.7141 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4606 22.9332 -8.8141 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.1845 23.4038 -9.9350 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.4459 22.3321 -9.3287 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.0860 22.5107 -9.3307 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.6017 23.7765 -9.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 + 97.8462 24.1408 -9.2018 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3325 24.7786 -10.2977 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6444 24.5235 -10.6189 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.4389 27.2497 -12.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4148 26.6425 -12.6337 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7657 28.4021 -12.8876 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0278 28.2872 -13.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6793 29.0895 -13.7835 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0535 25.0920 -13.4982 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3310 25.1137 -13.9678 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.9559 26.1633 -13.6201 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.3889 26.2188 -13.1330 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.7415 28.0599 -15.0866 C 0 0 0 0 0 2 0 0 0 0 0 0 + 113.2414 27.4630 -15.6464 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 1 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 32 1 1 0 0 0 + 13 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 30 1 6 0 0 0 + 14 15 1 0 0 0 0 + 15 27 1 1 0 0 0 + 15 16 1 0 0 0 0 + 16 26 1 0 0 0 0 + 16 17 1 1 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 18 1 0 0 0 0 + 20 21 1 1 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 23 24 1 0 0 0 0 + 25 23 2 0 0 0 0 + 26 25 1 1 0 0 0 + 26 20 1 0 0 0 0 + 28 27 2 0 0 0 0 + 29 27 1 0 0 0 0 + 30 29 1 0 0 0 0 + 31 30 2 0 0 0 0 + 33 34 1 0 0 0 0 + 33 32 1 0 0 0 0 + 34 35 1 1 0 0 0 + 34 12 1 0 0 0 0 + 35 9 1 0 0 0 0 + 36 6 1 0 0 0 0 + 37 36 1 0 0 0 0 + 37 3 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 32 0 0 1 0 0 0 0 0999 V2000 + 107.6175 25.1372 -14.0773 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.5675 26.1766 -13.9986 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2167 26.0659 -14.1936 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.6394 27.1367 -13.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2575 27.3780 -13.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3125 26.6676 -12.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3889 25.3140 -12.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9582 24.2709 -12.9272 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8626 23.1456 -12.3056 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2935 23.4193 -11.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0994 22.5410 -10.2354 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3004 23.0548 -9.1421 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.7883 24.2386 -9.2293 C 0 0 1 0 0 3 0 0 0 0 0 0 + 100.0624 24.6005 -8.3012 F 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2718 25.2743 -9.9618 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.9646 24.8156 -11.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0373 27.4669 -12.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9809 27.1472 -12.2841 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2544 28.6655 -13.3024 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5192 28.5609 -13.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0116 29.1701 -14.7608 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6916 27.9924 -13.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7596 29.2598 -12.4727 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8980 29.9107 -12.4076 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.9318 30.9364 -11.7053 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 107.9887 29.3535 -12.6740 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.0816 27.9175 -12.9361 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9037 27.3696 -13.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 28 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 22 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 17 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 16 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 16 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 1 1 0 0 0 + 15 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 17 1 0 0 0 0 + 20 5 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 1 0 0 0 + 26 24 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 22 2 0 0 0 0 + 28 27 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 34 0 0 1 0 0 0 0 0999 V2000 + 101.1310 20.0339 -8.7058 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.9507 20.9710 -9.2006 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2168 22.0754 -9.6827 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.7849 22.3370 -9.3703 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.1920 23.5331 -9.6553 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.9140 24.3776 -10.4775 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2366 24.2236 -10.8762 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0981 25.0969 -11.2464 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.9330 26.3272 -11.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8664 27.0373 -12.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2338 26.7525 -12.6210 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.7840 25.5275 -13.0353 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1812 25.5023 -12.7837 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0076 24.3383 -12.8234 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.5278 26.7474 -12.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7730 27.3878 -12.7827 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.3953 26.5006 -12.2763 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7634 28.8025 -12.7844 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.6650 29.4938 -13.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5147 31.1250 -13.5534 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4462 28.8715 -12.9022 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.3192 27.5079 -12.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1175 28.2179 -13.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5975 29.1103 -13.6618 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8326 28.3194 -12.6343 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.7036 27.1654 -12.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.6748 26.7672 -12.1683 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1790 24.7032 -10.3512 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1606 23.2333 -10.1423 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8467 23.0826 -10.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 7 30 1 0 0 0 0 + 8 9 1 1 0 0 0 + 8 7 1 0 0 0 0 + 8 28 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 6 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 13 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 22 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 11 1 0 0 0 0 + 23 25 1 0 0 0 0 + 23 10 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 2 0 0 0 0 + 26 9 1 0 0 0 0 + 28 29 1 0 0 0 0 + 30 29 1 0 0 0 0 + 30 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 31 0 0 1 0 0 0 0 0999 V2000 + 106.8332 29.5868 -14.2741 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.0213 28.5694 -13.6763 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7317 28.7464 -13.4116 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2047 27.5368 -12.9314 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8574 27.4068 -12.5661 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.2773 26.5655 -11.7722 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.8582 25.7083 -10.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7877 25.9896 -9.9007 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1772 25.0085 -9.0945 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4033 23.9755 -9.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3851 22.7410 -9.0820 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7547 21.7872 -9.8107 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9326 22.1077 -10.9188 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8315 23.4261 -11.4576 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6416 24.3746 -10.6326 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8351 26.7879 -11.8904 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9521 26.1623 -11.3501 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6449 27.9042 -12.5511 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.7960 28.2854 -13.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9059 29.2160 -13.8907 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2517 26.6166 -12.9707 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4064 25.2692 -12.7698 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.6529 24.6490 -13.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0335 22.7151 -12.5496 I 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7635 25.3713 -13.2024 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.6652 26.6826 -13.5878 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3852 27.2955 -13.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 27 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 4 1 6 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 7 15 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 10 2 0 0 0 0 + 16 6 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 16 1 0 0 0 0 + 19 5 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 4 1 0 0 0 0 + 21 22 1 0 0 0 0 + 23 22 2 0 0 0 0 + 23 24 1 0 0 0 0 + 25 23 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 25 2 0 0 0 0 + 27 21 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 30 0 0 1 0 0 0 0 0999 V2000 + 106.9418 24.2107 -12.8101 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.9245 25.3364 -12.8276 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6363 25.2949 -12.4564 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0641 26.5147 -12.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7088 26.7418 -12.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8653 26.0579 -11.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9064 24.8661 -11.1913 C 0 0 2 0 0 3 0 0 0 0 0 0 + 101.2213 24.4621 -10.8207 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0736 23.3734 -10.2208 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9793 23.1156 -9.9878 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.4933 21.7550 -9.6991 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5674 21.5016 -9.5604 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.1304 22.6893 -9.0866 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4471 22.9308 -7.8055 F 0 0 0 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0 + 4 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 17 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 6 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 2 0 0 0 0 + 15 11 1 0 0 0 0 + 15 12 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 10 2 0 0 0 0 + 18 6 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 18 1 0 0 0 0 + 21 20 1 0 0 0 0 + 21 5 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 30 2 0 0 0 0 + 23 4 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 26 1 1 0 0 0 + 25 24 1 0 0 0 0 + 25 28 1 0 0 0 0 + 28 26 1 6 0 0 0 + 28 29 1 0 0 0 0 + 29 30 1 0 0 0 0 + 30 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 34 0 0 1 0 0 0 0 0999 V2000 + 105.9477 29.6013 -14.2678 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.6186 28.4810 -13.2607 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4932 28.2409 -13.1978 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2115 27.2735 -12.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8519 27.0951 -12.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2646 26.1545 -11.8053 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7821 24.9860 -11.2014 C 0 0 0 0 0 0 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-12.9323 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.1209 26.1685 -12.0605 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6699 27.4807 -12.5908 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3761 27.4506 -12.8505 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 29 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 15 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 10 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 6 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 16 1 0 0 0 0 + 19 5 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 4 1 0 0 0 0 + 22 21 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 6 0 0 0 + 25 24 1 0 0 0 0 + 26 25 1 0 0 0 0 + 26 24 1 0 0 0 0 + 27 23 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 21 2 0 0 0 0 + 29 28 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 32 35 0 0 1 0 0 0 0 0999 V2000 + 108.2697 28.1359 -10.9501 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.7033 27.9232 -10.8516 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6390 28.3119 -11.5239 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.6728 27.5735 -11.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4105 27.7920 -12.0905 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.6457 26.9183 -12.7710 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.3633 26.0604 -13.6510 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.2495 26.4265 -14.6380 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9166 26.6707 -15.2840 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5484 25.2604 -14.8563 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.0983 25.2622 -15.4518 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1924 24.9166 -14.1962 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.9879 24.9535 -14.0487 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.4212 24.7284 -13.7508 F 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9984 25.7819 -13.9647 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5566 25.6445 -14.0851 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.3332 27.4784 -12.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3262 26.9447 -13.0035 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3191 28.6613 -12.4080 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7533 29.0539 -12.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4536 29.7763 -12.6763 O 0 0 0 0 0 0 0 0 0 0 0 0 + 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1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 16 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 16 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 1 0 0 0 + 15 13 1 0 0 0 0 + 16 15 1 6 0 0 0 + 17 18 2 0 0 0 0 + 19 17 1 0 0 0 0 + 20 5 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 23 1 0 0 0 0 + 24 23 1 0 0 0 0 + 24 30 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 1 0 0 0 0 + 27 22 2 0 0 0 0 + 28 25 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 30 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 33 0 0 1 0 0 0 0 0999 V2000 + 105.5178 30.6763 -15.5202 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.6858 30.7719 -14.2618 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6752 29.5758 -13.7359 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4440 28.9791 -13.4694 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.3493 27.6702 -13.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3072 26.8469 -12.8386 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.9541 27.0635 -12.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1064 26.3594 -11.9453 C 0 0 0 0 0 0 0 0 0 0 0 0 + 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0 0 3 0 0 0 0 0 0 + 107.7793 29.0219 -13.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.2542 29.7247 -13.5768 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 28 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 7 8 2 0 0 0 0 + 9 8 1 1 0 0 0 + 9 10 1 0 0 0 0 + 9 17 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 6 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 12 1 0 0 0 0 + 17 16 1 1 0 0 0 + 18 8 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 18 1 0 0 0 0 + 21 20 1 0 0 0 0 + 21 7 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 6 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 5 2 0 0 0 0 + 26 24 1 0 0 0 0 + 26 27 1 0 0 0 0 + 28 27 2 0 0 0 0 + 29 28 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 33 0 0 1 0 0 0 0 0999 V2000 + 105.5491 30.5496 -15.4205 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.7220 30.5859 -14.2717 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6729 29.3575 -13.7854 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4603 28.7854 -13.4734 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.3364 27.4920 -13.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2800 26.6561 -12.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9411 26.9221 -12.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0922 26.2409 -11.8169 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3754 25.1795 -10.9156 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.4845 25.1761 -9.9972 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5348 23.8521 -9.5161 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2847 23.2345 -9.8441 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.7593 22.0079 -9.5056 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.4221 22.0024 -9.3226 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.7718 23.1573 -9.4149 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3246 24.3371 -9.9352 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5385 24.3122 -10.4127 C 0 0 1 0 0 3 0 0 0 0 0 0 + 100.7738 26.9580 -12.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.7159 26.5177 -11.8036 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9002 28.1331 -12.6360 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1633 28.1109 -13.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5065 28.9387 -13.6876 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7829 25.3478 -12.9752 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1223 25.4199 -13.0952 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0497 24.2940 -13.1407 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.5040 26.6540 -13.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7970 27.3004 -13.2263 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.8125 28.6953 -13.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.7346 29.4150 -14.0067 I 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 28 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 9 8 1 1 0 0 0 + 9 17 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 1 1 0 0 0 + 13 14 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 1 0 0 0 + 17 12 1 0 0 0 0 + 18 8 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 18 1 0 0 0 0 + 21 20 1 0 0 0 0 + 21 7 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 6 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 24 1 0 0 0 0 + 26 5 1 0 0 0 0 + 27 26 2 0 0 0 0 + 28 27 1 0 0 0 0 + 29 28 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 31 0 0 1 0 0 0 0 0999 V2000 + 106.8590 29.4702 -13.6639 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.1213 28.3751 -13.2506 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8675 28.4710 -13.2196 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2638 27.3211 -12.7693 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8982 27.2307 -12.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1945 26.3664 -11.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5609 25.1592 -11.3476 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.2233 24.3578 -11.9030 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6901 23.7785 -9.9468 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0148 23.2682 -10.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9642 22.1245 -9.3932 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.9419 21.6161 -9.4425 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0183 22.4702 -9.8866 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.2737 23.7535 -10.3721 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2179 24.1757 -10.6743 C 0 0 1 0 0 0 0 0 0 0 0 0 + 100.7955 26.8443 -11.8838 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8024 26.2952 -11.4129 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7228 28.0287 -12.4853 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.9218 28.3384 -12.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1660 29.3417 -13.5658 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3555 26.4769 -12.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6235 25.2325 -12.2127 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9454 24.4699 -12.5192 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.8824 25.3431 -12.3024 C 0 0 1 0 0 3 0 0 0 0 0 0 + 109.1286 24.8757 -11.9165 O 0 0 0 0 0 1 0 0 0 0 0 0 + 107.7364 26.4966 -13.0269 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4666 27.0775 -13.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 27 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 21 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 16 1 0 0 0 0 + 7 6 1 6 0 0 0 + 7 15 1 0 0 0 0 + 8 7 1 0 0 0 0 + 10 9 2 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 8 1 6 0 0 0 + 15 14 1 0 0 0 0 + 15 10 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 16 1 0 0 0 0 + 19 5 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 22 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 25 1 6 0 0 0 + 26 27 1 0 0 0 0 + 26 24 1 0 0 0 0 + 27 21 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 32 35 0 0 1 0 0 0 0 0999 V2000 + 109.9036 29.4865 -13.3940 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.8551 28.5165 -13.6758 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6541 29.0092 -13.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.4530 30.2216 -12.7145 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3174 30.5990 -12.3289 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.2516 29.8297 -12.4005 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.3462 28.6512 -13.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4603 27.5963 -13.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0697 27.5486 -13.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3788 26.5741 -12.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9251 25.3942 -11.9054 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.1956 24.6708 -12.0531 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5213 23.9443 -10.9351 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6796 23.0135 -10.7149 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.3523 23.7833 -10.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8140 22.7807 -9.5933 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4830 22.8796 -9.3346 C 0 0 1 0 0 3 0 0 0 0 0 0 + 100.7001 21.6184 -9.0040 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5361 20.6921 -8.9726 F 0 0 0 0 0 15 0 0 0 0 0 0 + 100.4476 20.9710 -8.5213 F 0 0 0 0 0 0 0 0 0 0 0 0 + 99.7130 22.0983 -8.5959 F 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0438 24.1568 -8.9876 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6419 25.4162 -9.5717 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5219 24.9198 -10.6027 C 0 0 1 0 0 3 0 0 0 0 0 0 + 100.9582 27.0514 -12.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2175 26.2901 -12.5217 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8895 28.2910 -13.0982 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1428 28.6233 -13.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4678 29.6143 -14.2023 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1299 26.6471 -14.0977 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5031 27.0234 -14.1125 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5103 28.2438 -13.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 10 1 1 0 0 0 + 11 24 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 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+ 101.5743 22.3419 -9.7493 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4483 22.7193 -9.0508 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.9152 23.9685 -9.1433 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4856 24.9410 -9.9124 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5340 24.5444 -10.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9298 27.3211 -12.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8414 26.9760 -12.1526 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1369 28.5518 -13.0016 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.4190 28.5063 -13.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9109 29.3041 -14.1711 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5646 28.0055 -12.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6539 29.4251 -12.4797 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8215 30.1274 -12.4371 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.9701 29.4322 -12.6167 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.0144 28.0768 -12.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.3649 27.4591 -12.4795 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.5658 26.6435 -11.9015 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7584 27.3489 -12.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 28 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 21 1 0 0 0 0 + 4 5 1 6 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 15 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 10 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 6 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 16 1 0 0 0 0 + 19 18 1 0 0 0 0 + 19 5 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 24 25 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 2 0 0 0 0 + 28 21 2 0 0 0 0 + 28 25 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 34 0 0 1 0 0 0 0 0999 V2000 + 107.4628 24.9658 -11.6559 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.4917 26.1269 -11.6245 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1399 26.2198 -11.3114 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6191 27.0780 -12.2884 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.2633 27.3350 -12.5264 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.2681 26.5956 -12.2314 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.2720 25.2074 -11.8584 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1000 24.3066 -12.4369 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8953 23.1149 -11.9011 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8568 23.1149 -11.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3219 22.1806 -10.3289 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.1945 22.5131 -9.6017 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.5081 21.2277 -9.0816 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.8331 21.1780 -7.8633 O 0 0 0 0 0 1 0 0 0 0 0 0 + 99.6642 23.8565 -9.5224 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3218 24.8993 -10.1674 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3916 24.5119 -11.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0405 27.4034 -12.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8837 26.9803 -12.6111 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2801 28.6220 -12.9480 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6471 28.5491 -13.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1617 29.3922 -13.7867 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6699 27.8900 -12.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8161 29.3673 -12.3970 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9767 30.0986 -12.2799 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.0397 29.3301 -12.5065 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.1200 28.0244 -12.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.4199 27.4564 -11.6801 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.9328 26.7826 -11.4470 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8591 27.2804 -12.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 1 0 0 0 + 5 21 1 1 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 7 17 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 17 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 15 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 6 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 18 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 24 2 0 0 0 0 + 23 4 1 0 0 0 0 + 23 30 1 0 0 0 0 + 24 25 1 0 0 0 0 + 26 25 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 2 0 0 0 0 + 30 27 2 0 0 0 0 + 30 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 33 0 0 1 0 0 0 0 0999 V2000 + 110.6461 27.1217 -13.7312 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.5401 26.8791 -13.2435 O 0 0 0 0 0 0 0 0 0 0 0 0 + 109.0709 27.7511 -12.7377 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7542 28.1863 -12.9688 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6092 29.5320 -13.1357 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4827 30.2527 -12.9168 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.3713 29.4461 -12.7554 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.3648 27.9979 -12.8479 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3523 27.0448 -12.7265 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.9849 27.2554 -12.5792 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1157 26.5299 -11.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3380 25.2625 -11.2538 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.4609 24.8774 -10.6006 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4814 23.6833 -10.0458 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1994 23.3701 -10.1380 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.6145 22.2580 -9.4980 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.2811 22.3560 -9.3461 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.7700 23.6589 -9.2511 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.3484 24.5521 -10.1521 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.5307 24.4461 -10.6970 C 0 0 1 0 0 3 0 0 0 0 0 0 + 100.8226 27.2726 -12.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.7110 26.8309 -11.9224 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9292 28.4413 -12.7504 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1866 28.3815 -13.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5566 29.1249 -14.1135 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9521 25.8493 -13.0174 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3268 26.0813 -12.9699 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3128 25.0837 -13.0930 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.5782 27.4079 -12.9127 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 29 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 6 0 0 0 + 10 11 2 0 0 0 0 + 12 11 1 1 0 0 0 + 12 20 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 1 1 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 1 0 0 0 + 20 15 1 0 0 0 0 + 21 11 1 0 0 0 0 + 21 22 2 0 0 0 0 + 23 21 1 0 0 0 0 + 24 23 1 0 0 0 0 + 24 10 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 27 1 0 0 0 0 + 26 9 1 0 0 0 0 + 27 29 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 8 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 35 0 0 0 0 0 0 0 0999 V2000 + 110.5097 26.9632 -13.5913 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.6722 27.0353 -12.3029 O 0 0 0 0 0 0 0 0 0 0 0 0 + 109.4650 28.0638 -12.2764 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.1031 28.5437 -12.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.9824 29.8248 -12.8907 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8180 30.5431 -12.8123 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6373 29.7609 -12.8085 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5986 28.3109 -12.9489 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5947 27.4337 -12.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1917 27.5773 -12.7718 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3099 26.7766 -12.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5037 25.4352 -11.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3383 24.5728 -12.3785 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3585 23.3728 -11.7658 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3988 23.4632 -10.7958 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9821 22.4694 -9.9531 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.7885 22.6623 -9.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1863 21.3648 -8.8353 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.4363 21.1660 -7.9342 O 0 0 0 0 0 1 0 0 0 0 0 0 + 100.2380 23.9033 -9.2170 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7937 25.0977 -9.8456 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.7887 24.7185 -10.8906 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9527 27.4166 -12.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8873 26.9952 -12.2323 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1124 28.6666 -13.0516 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.4008 28.6855 -13.4736 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8285 29.4632 -14.2863 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2720 26.3848 -12.4831 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5856 26.4645 -12.6080 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5317 25.3992 -12.8027 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.8570 27.7800 -12.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 31 2 0 0 0 0 + 9 10 1 0 0 0 0 + 9 28 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 22 1 0 0 0 0 + 13 12 2 0 0 0 0 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C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.0964 26.7651 -12.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9711 27.5549 -12.7609 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.6478 27.3640 -12.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0791 26.4553 -11.7361 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6444 25.4657 -10.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6068 25.8045 -9.8454 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0666 24.7635 -9.0625 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2302 23.7345 -9.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2220 22.4426 -9.0758 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4144 21.5927 -9.6728 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5789 21.9995 -10.6305 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5611 23.2818 -11.1511 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3666 24.2275 -10.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6281 26.7089 -11.8036 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.7447 26.0431 -11.2621 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4363 27.8643 -12.4725 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.5787 28.2871 -12.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7725 29.1376 -13.8201 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4480 28.7142 -13.1659 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7361 28.7543 -13.0820 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4431 30.0442 -13.4304 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.2350 27.5670 -12.9388 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 0 0 0 0 + 8 33 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 10 9 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 1 6 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 24 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 19 2 0 0 0 0 + 25 15 1 0 0 0 0 + 25 26 2 0 0 0 0 + 27 25 1 0 0 0 0 + 28 14 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 28 2 0 0 0 0 + 30 31 1 0 0 0 0 + 30 13 1 0 0 0 0 + 31 33 1 0 0 0 0 + 32 31 1 0 0 0 0 + 33 12 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 34 0 0 1 0 0 0 0 0999 V2000 + 107.7061 24.1089 -11.6494 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.5129 24.6739 -11.2286 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5549 25.4055 -11.9454 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.4620 25.5306 -11.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4745 26.3746 -11.7988 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.2562 27.1762 -12.6772 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.8393 27.4443 -14.0164 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.1400 27.5621 -14.0801 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.2735 27.7322 -15.5698 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4033 28.4178 -15.8410 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.0398 28.7902 -16.8140 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3935 28.0541 -17.3426 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3806 26.2104 -15.9917 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.2789 27.6894 -15.5213 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.4799 27.8984 -15.0849 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.2208 28.1869 -12.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6766 29.2947 -13.0132 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3652 27.2663 -11.3237 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.4097 26.4698 -10.8624 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.8127 25.6358 -10.4572 O 0 0 0 0 0 1 0 0 0 0 0 0 + 104.6339 24.5610 -10.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7289 23.8913 -9.8459 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7261 22.7198 -9.0236 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5541 22.3576 -8.9866 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.4630 23.3449 -9.4764 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6379 22.8642 -9.2791 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7214 21.6636 -9.0415 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.2715 21.5176 -10.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.8613 21.7163 -10.7532 O 0 0 0 0 0 1 0 0 0 0 0 0 + 107.2790 20.4789 -11.1269 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0123 24.1629 -10.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 31 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 21 1 0 0 0 0 + 5 4 1 1 0 0 0 + 5 19 1 0 0 0 0 + 6 16 1 1 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 1 0 0 0 + 7 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 6 0 0 0 + 10 9 1 0 0 0 0 + 10 15 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 14 1 0 0 0 0 + 14 13 1 6 0 0 0 + 14 15 1 0 0 0 0 + 15 7 1 0 0 0 0 + 16 18 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 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0 0 3 0 0 0 0 0 0 + 102.0089 24.4250 -10.8979 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8796 27.1843 -12.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8349 26.6529 -11.9972 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9700 28.4095 -12.8439 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2503 28.5820 -13.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6539 29.5929 -13.6815 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4556 26.7653 -11.8972 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4274 26.2771 -10.5979 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5744 25.9071 -10.0148 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.7268 25.5819 -10.9315 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.8347 26.3472 -12.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.9989 26.4731 -12.7548 O 0 0 0 0 0 1 0 0 0 0 0 0 + 106.6722 26.9527 -12.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 27 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 21 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 15 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 15 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 6 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 16 1 0 0 0 0 + 19 18 1 0 0 0 0 + 19 5 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 25 1 0 0 0 0 + 27 25 1 0 0 0 0 + 27 21 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 32 37 0 0 1 0 0 0 0 0999 V2000 + 107.4753 25.3752 -13.6267 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.4783 26.3445 -13.5579 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1334 26.1767 -13.5196 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5245 27.3166 -13.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1713 27.4651 -12.8089 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4052 26.6941 -12.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7586 25.4628 -11.5154 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.9800 25.1977 -10.8833 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0543 23.6366 -11.1579 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9196 23.4796 -10.4858 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.5863 22.2582 -9.8855 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3522 22.2416 -9.4603 C 0 0 2 0 0 3 0 0 0 0 0 0 + 100.7706 21.2069 -8.7972 F 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5411 23.2953 -9.6780 C 0 0 1 0 0 3 0 0 0 0 0 0 + 99.4709 23.3649 -8.8057 F 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9841 24.5565 -10.1356 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0903 24.5716 -10.8004 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.0236 27.2774 -12.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0193 26.8759 -11.8939 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0482 28.4563 -12.9178 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2619 28.5536 -13.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5463 29.3519 -14.2757 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4834 28.2763 -13.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4771 29.6988 -13.1173 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6153 30.5011 -13.1705 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7614 29.8578 -13.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.8440 30.6835 -13.8662 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.1438 30.1646 -13.9485 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.2571 28.8528 -13.8532 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.1882 28.0004 -13.6188 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.9112 28.4991 -13.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7172 27.7039 -13.4970 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 32 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 6 1 1 0 0 0 + 7 8 1 0 0 0 0 + 7 17 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 6 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 6 0 0 0 + 14 12 1 0 0 0 0 + 14 15 1 1 0 0 0 + 16 14 1 0 0 0 0 + 17 10 1 0 0 0 0 + 17 16 1 1 0 0 0 + 18 6 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 18 1 0 0 0 0 + 21 20 1 0 0 0 0 + 21 5 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 4 2 0 0 0 0 + 23 24 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 31 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 2 0 0 0 0 + 28 27 1 0 0 0 0 + 28 29 2 0 0 0 0 + 29 30 1 0 0 0 0 + 30 31 2 0 0 0 0 + 32 31 1 1 0 0 0 + 32 23 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 24 0 0 0 0 0 0 0 0999 V2000 + 107.5690 20.8798 -9.4903 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.2914 21.2789 -9.2316 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8921 22.3120 -10.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6295 22.7065 -11.1895 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2222 23.8307 -11.9006 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.0222 24.4677 -11.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6391 25.6680 -12.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4537 26.3297 -13.2666 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.8765 27.8630 -13.8371 S 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4505 27.5587 -13.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4468 26.3688 -12.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1262 26.2707 -11.7731 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4158 25.4055 -11.0286 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.1497 25.9218 -10.9786 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.1163 27.1442 -11.7382 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3799 27.3018 -12.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1000 28.1639 -13.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6390 29.1515 -13.6580 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2261 23.9503 -10.6385 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.7455 23.0124 -9.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8754 22.4660 -8.8573 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 20 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 19 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 12 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 10 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 24 0 0 1 0 0 0 0 0999 V2000 + 109.4342 22.4219 -12.1329 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.3499 22.5523 -11.4308 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.4751 23.4485 -12.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.8237 24.3815 -12.9341 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9604 25.4441 -13.2003 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.7367 25.5953 -12.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8257 26.6909 -12.8121 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0971 27.8875 -13.4623 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9888 28.7038 -13.6042 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9994 28.0146 -13.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4809 26.8135 -12.5667 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.3702 26.2159 -11.8663 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0945 25.1693 -11.1039 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7548 25.3415 -10.7165 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2189 26.4929 -11.3749 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2794 27.0417 -12.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5917 28.1984 -12.8596 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8282 29.1218 -13.1192 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4354 24.6945 -11.5467 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3658 23.7324 -11.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0710 22.9695 -10.1284 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 20 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 19 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 17 1 0 0 0 0 + 11 10 1 1 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 12 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 33 0 0 1 0 0 0 0 0999 V2000 + 101.9938 20.7534 -8.5805 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.0220 21.3607 -9.1115 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8288 22.6027 -9.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6721 23.2658 -9.6314 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5042 24.4085 -10.3008 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5384 24.9174 -11.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3141 26.1243 -11.8927 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1551 26.9000 -11.8471 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3068 27.9870 -12.6263 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5683 27.9683 -13.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2099 26.8627 -12.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5528 26.8712 -13.1533 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6735 26.1855 -13.1413 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.6548 26.9968 -13.7820 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.0103 28.1628 -14.1097 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.7228 28.0579 -13.7428 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4875 28.8320 -13.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4658 29.9873 -14.3913 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1837 30.3512 -14.4048 O 0 0 0 0 0 1 0 0 0 0 0 0 + 103.7032 24.2523 -11.1946 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8690 23.0386 -10.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9988 22.2232 -10.7231 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9673 23.0338 -11.0779 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1380 22.5653 -11.4980 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.6371 23.2037 -12.3435 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.0058 23.3390 -12.8157 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.7512 22.2385 -12.4035 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.1921 21.3622 -11.6392 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.8623 21.4565 -11.3679 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 7 2 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 12 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 10 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 6 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 3 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 29 1 0 0 0 0 + 24 23 1 6 0 0 0 + 25 24 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 28 2 0 0 0 0 + 28 29 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 25 0 0 0 0 0 0 0 0999 V2000 + 103.2715 20.4160 -9.4408 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.2772 21.1362 -9.1244 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2463 22.3793 -9.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2576 22.8843 -10.2774 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1526 24.1212 -10.8166 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8797 24.8478 -10.8794 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8157 26.0789 -11.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6468 26.8794 -11.7185 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.9029 28.0217 -12.3706 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1439 27.8607 -12.8636 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6816 26.7246 -12.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1017 26.7095 -12.8718 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2140 25.9676 -12.7759 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0578 26.3346 -13.7349 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6154 27.7067 -14.0680 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3340 27.8149 -13.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0587 28.6004 -13.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1182 29.7149 -14.2558 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1219 30.1774 -14.3655 O 0 0 0 0 0 1 0 0 0 0 0 0 + 100.8370 24.2901 -10.1643 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0123 23.1010 -9.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9645 22.7144 -8.7844 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 21 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 20 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 7 2 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 12 1 0 0 0 0 + 17 16 2 0 0 0 0 + 17 10 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 32 0 0 1 0 0 0 0 0999 V2000 + 109.1422 20.3167 -7.4640 N 0 0 0 0 0 1 0 0 0 0 0 0 + 108.6682 21.2295 -8.5570 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.8785 21.4431 -8.8018 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.6815 20.1094 -9.3370 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9699 19.9352 -10.7706 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.3303 20.7721 -12.2372 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4041 20.0726 -13.1917 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0362 19.0653 -13.1341 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3045 18.5327 -11.8840 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.4686 17.6038 -12.3977 F 0 0 0 0 0 0 0 0 0 0 0 0 + 108.2510 19.1138 -11.0344 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7754 22.1234 -9.1506 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8250 22.9395 -10.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6863 22.8633 -11.1010 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7379 23.8161 -10.7054 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.8389 24.2175 -9.5650 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.1289 25.2808 -10.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6835 25.9943 -8.5256 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1293 25.4643 -11.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4850 26.4704 -12.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1513 27.2423 -13.0245 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4592 28.2136 -13.6815 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1515 28.5345 -13.5089 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6101 27.8776 -12.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2838 28.0178 -12.1533 N 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9453 27.0415 -11.3318 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1068 26.3687 -11.0876 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1320 26.8000 -11.9797 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1131 24.5157 -12.1660 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 6 0 0 0 + 3 2 1 0 0 0 0 + 5 4 1 1 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 6 0 0 0 + 9 11 1 0 0 0 0 + 11 5 1 0 0 0 0 + 12 3 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 13 1 6 0 0 0 + 15 16 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 17 2 0 0 0 0 + 20 28 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 23 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 25 1 0 0 0 0 + 24 28 1 0 0 0 0 + 25 26 2 0 0 0 0 + 26 27 1 0 0 0 0 + 28 27 2 0 0 0 0 + 29 19 1 0 0 0 0 + 29 15 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 25 0 0 1 0 0 0 0 0999 V2000 + 107.1689 22.1848 -10.7687 O 0 0 0 0 0 1 0 0 0 0 0 0 + 105.9851 22.5883 -10.2091 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.8361 23.9685 -9.5310 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3167 24.1441 -9.2168 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5068 24.1586 -10.4866 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.0308 24.2930 -10.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3289 23.4409 -9.5073 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.1474 23.9333 -9.5279 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0001 25.0330 -10.3611 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2578 25.3103 -10.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6140 26.4536 -11.6799 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6432 27.3732 -12.0179 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1044 28.4221 -12.7149 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4194 28.5761 -13.0911 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2421 27.6429 -12.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5574 27.8178 -13.0476 N 0 0 0 0 0 1 0 0 0 0 0 0 + 104.8191 28.9176 -13.8839 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.9029 29.7230 -13.5202 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.3204 29.7161 -15.4028 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.6496 29.7516 -15.1676 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0829 29.0096 -14.0381 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8905 26.5400 -12.0508 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7553 22.8200 -11.1046 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1215 22.4875 -11.4172 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 6 1 1 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 10 6 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 22 1 0 0 0 0 + 16 15 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 17 1 0 0 0 0 + 21 18 1 0 0 0 0 + 22 11 2 0 0 0 0 + 23 5 1 0 0 0 0 + 24 23 1 0 0 0 0 + 24 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 26 30 0 0 1 0 0 0 0 0999 V2000 + 111.2572 27.7434 -14.2643 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.4873 28.2858 -13.8917 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.5227 28.9932 -14.6359 N 0 0 0 0 0 0 0 0 0 0 0 0 + 109.8456 29.9188 -15.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.9073 30.1804 -16.1360 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.5896 30.7449 -15.8626 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.7189 32.1056 -15.4112 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.3036 30.6838 -17.3447 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.5814 30.0215 -14.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1949 30.2814 -14.8642 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.5141 29.3783 -14.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1989 29.3395 -13.7727 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8557 28.2312 -13.0892 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.9838 27.4763 -12.9756 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0366 28.2744 -13.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.4502 28.0542 -13.5920 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.1738 28.9669 -14.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0925 26.0933 -12.4703 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1737 25.6411 -11.5550 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8330 25.6732 -11.4937 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0559 26.8274 -12.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6664 27.0452 -11.9769 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.7673 26.1174 -11.2596 C 0 0 0 0 0 1 0 0 0 0 0 0 + 100.2918 28.1603 -12.6034 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4233 28.6434 -13.0988 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5186 27.9022 -12.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 3 17 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 9 1 0 0 0 0 + 8 6 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 17 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 15 1 0 0 0 0 + 13 12 1 6 0 0 0 + 13 14 1 0 0 0 0 + 13 26 1 0 0 0 0 + 14 18 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 23 1 0 0 0 0 + 24 22 2 0 0 0 0 + 25 26 2 0 0 0 0 + 25 24 1 0 0 0 0 + 26 21 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 35 0 0 0 0 0 0 0 0999 V2000 + 102.8730 21.7443 -9.3160 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8127 22.2008 -9.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6544 21.6089 -8.9238 N 0 0 0 0 0 0 0 0 0 0 0 0 + 99.4681 22.2594 -8.8787 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.3529 23.4260 -9.3336 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3543 24.0101 -10.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3616 25.1401 -10.7574 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5795 25.3722 -11.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0115 26.5996 -12.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0783 27.5542 -12.2965 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5124 28.7078 -12.9623 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8017 28.7481 -13.4349 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6956 27.9434 -13.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0709 28.1166 -13.4325 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.5952 29.2086 -13.7668 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.1285 29.3786 -13.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5784 30.4403 -14.7920 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.8280 30.5982 -15.2979 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.7466 29.6484 -14.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 + 111.1287 29.9783 -15.4023 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.7204 29.7444 -16.2626 N 0 0 0 0 0 0 0 0 0 0 0 0 + 112.9511 29.3225 -16.4742 C 0 0 0 0 0 2 0 0 0 0 0 0 + 113.9032 30.0053 -17.7176 C 0 0 0 0 0 2 0 0 0 0 0 0 + 113.9398 30.1841 -18.2835 O 0 0 0 0 0 0 0 0 0 0 0 0 + 112.5692 30.9134 -18.2398 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.5320 30.2931 -17.5376 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.4505 28.6542 -13.9896 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.1453 28.4467 -13.7193 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2965 26.7598 -12.5789 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2626 24.3296 -10.7576 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5459 23.4896 -10.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 30 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 13 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 29 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 16 28 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 19 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 27 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 21 1 0 0 0 0 + 27 28 2 0 0 0 0 + 29 9 2 0 0 0 0 + 30 31 2 0 0 0 0 + 31 6 1 0 0 0 0 + 31 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 31 0 0 1 0 0 0 0 0999 V2000 + 112.6989 28.0551 -19.1875 C 0 0 0 0 0 3 0 0 0 0 0 0 + 113.2437 28.8472 -18.5196 N 0 0 0 0 0 0 0 0 0 0 0 0 + 112.8601 27.8600 -19.0585 C 0 0 0 0 0 15 0 0 0 0 0 0 + 112.6686 29.8826 -17.7757 C 0 0 0 0 0 1 0 0 0 0 0 0 + 111.2525 29.5066 -17.2031 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.7004 30.6271 -16.5754 O 0 0 0 0 0 0 0 0 0 0 0 0 + 109.4924 30.3055 -15.9391 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.7517 31.3751 -15.4383 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7289 31.0748 -14.5332 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1854 29.8455 -14.4056 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.7776 29.5793 -13.9023 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.3355 28.4170 -13.6256 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0096 28.1134 -13.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7914 26.8736 -12.5918 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5795 26.5189 -12.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3732 25.2849 -11.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2616 24.7735 -10.6443 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6483 23.5829 -9.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8922 22.5756 -9.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.7551 22.8218 -8.7689 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6209 21.4222 -8.9838 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9601 21.3819 -9.2389 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6385 22.2451 -9.8860 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9486 23.3173 -10.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3656 24.4403 -10.9505 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5043 27.3831 -12.2983 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7671 28.5902 -12.9274 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9817 28.9230 -13.3941 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.9773 28.8549 -14.9577 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.0614 29.0328 -15.8371 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 3 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 1 6 0 0 0 + 7 30 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 6 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 25 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 20 2 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 18 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 24 1 0 0 0 0 + 26 15 1 0 0 0 0 + 27 26 2 0 0 0 0 + 28 13 2 0 0 0 0 + 28 27 1 0 0 0 0 + 29 10 1 0 0 0 0 + 30 29 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 110.2393 22.1512 -9.4599 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.4510 22.7139 -10.7565 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.2092 22.5949 -10.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.8788 21.5611 -9.6388 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5904 21.1744 -9.6347 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.6068 21.9189 -10.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3367 21.3399 -10.4014 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1598 21.1789 -9.3887 S 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1747 22.5394 -9.9003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0441 22.7078 -9.2961 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6951 23.8976 -9.6551 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4917 24.3341 -10.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4919 25.5570 -11.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4011 26.3376 -11.2633 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3090 27.5262 -11.9277 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3474 27.9676 -12.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4563 27.3071 -12.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5160 26.0892 -12.0874 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4379 27.9709 -13.4323 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7914 29.0958 -13.8635 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.4571 29.1475 -13.3271 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5120 23.6211 -10.6007 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8664 23.1171 -10.7445 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1479 23.2330 -11.2686 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.4584 24.1667 -12.0788 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 10 1 0 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24.4493 -10.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4807 25.7337 -11.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2475 26.3543 -10.7430 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.5318 27.6499 -11.2410 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.8380 28.2000 -12.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3404 27.7753 -12.5654 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0939 26.4911 -11.8485 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.0592 28.9368 -13.5548 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.7544 29.7753 -13.9321 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.5359 29.3622 -12.8887 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6148 24.0716 -9.9434 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2108 18.6202 -10.2489 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2771 17.7590 -9.9098 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.3180 16.8400 -10.2555 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 6 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 5 1 0 0 0 0 + 8 7 3 0 0 0 0 + 9 22 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 1 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 12 22 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 12 1 0 0 0 0 + 16 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0 0 0 0 0 0 0 0 + 100.6561 27.0419 -11.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8664 25.9438 -10.9391 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.6307 28.0623 -11.8444 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2718 29.0240 -12.7703 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3122 28.7174 -12.9179 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2634 23.2468 -10.4815 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0792 20.3593 -11.2351 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.0232 20.4554 -12.0482 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 22 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 16 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 17 15 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 19 14 1 0 0 0 0 + 20 10 1 0 0 0 0 + 20 7 1 0 0 0 0 + 21 4 1 0 0 0 0 + 22 21 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 26 0 0 1 0 0 0 0 0999 V2000 + 103.2729 16.7303 -7.2851 F 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3570 17.5403 -7.9986 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.6771 17.4118 -7.8713 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5277 18.3089 -8.4397 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7077 18.9284 -9.8005 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4558 19.4504 -9.2284 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.7229 20.7478 -9.1640 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9775 21.7493 -10.3738 S 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9652 23.0503 -10.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9713 23.0483 -9.3942 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1612 24.1074 -9.7924 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7961 24.7048 -10.7428 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5858 25.9185 -11.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3369 26.5406 -11.3549 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.0649 27.7276 -12.0278 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1311 28.3059 -12.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3378 27.7379 -12.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6233 26.5842 -12.1439 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2505 28.5244 -13.6768 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5408 29.5699 -14.1001 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1372 29.5043 -13.3239 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9543 24.0783 -11.0869 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8096 18.4193 -9.0716 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 6 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 23 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 13 2 0 0 0 0 + 19 17 1 0 0 0 0 + 20 19 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 16 1 0 0 0 0 + 22 12 1 0 0 0 0 + 22 9 1 0 0 0 0 + 23 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 27 0 0 1 0 0 0 0 0999 V2000 + 110.7415 22.3161 -9.4875 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.7516 23.1700 -9.9958 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.5951 22.5587 -10.5090 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.5610 23.3196 -10.5526 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2265 22.7950 -10.5179 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9828 21.6939 -10.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6597 21.3369 -10.0694 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5580 21.0113 -9.2530 S 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5517 22.3063 -9.5966 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4661 22.4880 -9.0906 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0405 23.7279 -9.3392 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7700 24.1092 -10.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7108 25.2825 -10.9446 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7499 25.9342 -11.6982 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8677 27.1706 -12.2107 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6303 27.7000 -12.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4946 27.1500 -11.8209 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5576 26.0066 -11.0117 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.5862 28.1243 -12.1488 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.3822 29.1306 -13.0963 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.5874 28.9695 -13.0410 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8205 23.3993 -10.2257 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0463 20.9368 -9.6429 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.3021 21.2520 -10.0241 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 24 1 0 0 0 0 + 3 2 1 1 0 0 0 + 4 5 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 13 1 0 0 0 0 + 19 17 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 16 1 0 0 0 0 + 22 12 1 0 0 0 0 + 22 9 1 0 0 0 0 + 24 23 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 25 0 0 0 0 0 0 0 0999 V2000 + 106.4606 22.4259 -13.3113 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7321 21.0025 -12.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2909 19.8982 -12.5553 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1622 19.0344 -11.7740 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.5679 19.6346 -10.6977 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.1767 20.9318 -10.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7786 21.7200 -9.2357 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.3072 21.4046 -8.6200 S 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2871 22.6238 -9.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0085 23.0111 -9.0106 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6345 24.0626 -9.6507 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6977 24.3835 -10.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7252 25.4375 -11.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6452 25.5757 -12.1042 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7999 26.4892 -13.2258 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9742 27.4679 -13.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9914 27.5114 -12.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7881 26.4366 -11.3078 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5251 28.7796 -12.0721 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.8187 29.4811 -13.4455 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.0344 28.6379 -13.9289 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6413 23.5499 -10.0925 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1302 21.6392 -11.5290 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 23 1 0 0 0 0 + 3 2 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 8 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 22 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 16 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 13 1 0 0 0 0 + 19 17 1 0 0 0 0 + 21 20 1 0 0 0 0 + 21 16 1 0 0 0 0 + 22 9 1 0 0 0 0 + 23 6 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 26 0 0 0 0 0 0 0 0999 V2000 + 104.2004 19.2746 -11.9848 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8804 19.1692 -10.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0018 17.8788 -9.7986 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4361 17.6304 -8.4271 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0501 18.6088 -7.6723 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1886 19.9861 -8.1235 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4653 20.2816 -9.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2919 21.5565 -9.8417 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6296 22.9037 -9.7243 S 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7567 23.8896 -10.6941 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3468 23.6238 -10.7256 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8395 24.6563 -11.3474 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7414 25.5301 -11.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6207 26.7630 -12.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4028 27.3877 -12.2696 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3725 28.6524 -12.7861 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6249 29.1781 -13.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7267 28.5220 -13.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8851 27.3647 -12.5702 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8245 29.2796 -13.9573 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3198 30.1702 -14.5051 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9474 30.2911 -14.0560 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1059 25.0112 -11.1656 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 7 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 13 23 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 18 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 14 2 0 0 0 0 + 20 18 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 17 1 0 0 0 0 + 23 10 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + 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101.5604 29.7418 -13.8672 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2966 29.3305 -12.8890 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9291 24.2222 -10.3857 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1547 18.5754 -8.5202 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.8447 17.5632 -7.8985 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 23 1 0 0 0 0 + 2 1 1 6 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 1 0 0 0 + 5 22 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 21 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 12 2 0 0 0 0 + 18 16 1 0 0 0 0 + 19 18 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 15 1 0 0 0 0 + 21 8 1 0 0 0 0 + 22 23 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 27 0 0 1 0 0 0 0 0999 V2000 + 107.1481 17.0921 -12.9381 N 0 0 0 0 0 1 0 0 0 0 0 0 + 106.8347 17.9832 -12.0042 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7284 18.8624 -10.9245 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.2349 18.6174 -9.7596 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9029 19.4503 -8.7612 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2696 20.5834 -9.2377 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4366 20.7123 -10.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4129 21.7563 -10.3718 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9771 21.5094 -9.3842 S 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1241 23.0092 -9.7344 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9365 23.2502 -9.2391 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5398 24.4302 -9.8280 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4810 24.7357 -10.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6341 25.9020 -11.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5661 26.8129 -11.6406 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6854 27.9851 -12.3898 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9309 28.2795 -12.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0206 27.4338 -12.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8881 26.2274 -12.1208 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2361 28.0592 -13.3187 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6759 29.3299 -13.8689 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2063 29.4266 -13.6185 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5751 23.9168 -10.5951 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6621 19.7150 -11.0571 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 1 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 23 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 18 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 14 2 0 0 0 0 + 20 18 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 17 1 0 0 0 0 + 23 10 1 0 0 0 0 + 24 3 1 0 0 0 0 + 24 7 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 26 27 0 0 1 0 0 0 0 0999 V2000 + 104.5143 18.5319 -10.1984 F 0 0 0 0 0 15 0 0 0 0 0 0 + 105.1065 18.9930 -10.4557 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3532 18.6126 -11.8867 F 0 0 0 0 0 15 0 0 0 0 0 0 + 104.8191 18.5352 -10.8352 F 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0493 20.5460 -10.3997 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.9627 21.1207 -11.2413 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6197 22.5371 -11.3938 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3484 23.1846 -10.9868 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8096 22.6094 -10.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9034 23.5003 -9.3291 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.1511 23.3730 -9.3111 S 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6269 24.4849 -10.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.3797 24.8174 -10.4487 N 0 0 0 0 0 0 0 0 0 0 0 0 + 99.4028 25.8684 -11.0696 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5877 26.1222 -11.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1743 27.1366 -12.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3553 28.1981 -12.4771 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9759 29.2594 -13.1556 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2643 29.2410 -13.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0483 28.3129 -13.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5863 27.3055 -12.3783 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.4665 28.5820 -13.7146 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2356 29.8494 -14.4235 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9369 30.2204 -14.3441 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4528 25.2493 -10.8617 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0897 21.2350 -9.6809 C 0 0 0 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104.9200 21.3198 -9.8556 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0348 22.0084 -8.9080 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3612 21.5179 -8.6849 S 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7428 22.9727 -9.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5740 23.2203 -9.3049 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3185 24.3600 -9.9282 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3330 24.6239 -10.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5673 25.6718 -11.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7192 25.8143 -12.2008 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1401 26.8928 -13.0035 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3297 27.8732 -13.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1201 27.8080 -12.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7077 26.6685 -11.6878 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5576 28.9513 -12.6098 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9436 29.7563 -13.6906 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6295 29.0938 -13.7335 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2288 23.8257 -10.2242 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7278 20.3362 -9.2595 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 1 1 0 0 0 0 + 5 3 1 0 0 0 0 + 5 26 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 26 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 11 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 25 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 16 1 0 0 0 0 + 22 20 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 23 1 0 0 0 0 + 24 19 1 0 0 0 0 + 25 12 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 28 0 0 0 0 0 0 0 0999 V2000 + 109.8524 24.0283 -13.0271 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.6622 24.4449 -12.8425 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7243 23.8870 -12.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7353 22.4449 -12.0485 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.7629 21.7744 -11.2873 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.8256 22.5491 -10.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1282 22.0631 -9.6521 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7953 21.3854 -9.3692 S 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5947 22.5692 -9.6168 C 0 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N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0661 24.4601 -10.7327 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7600 25.7354 -11.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4488 26.5348 -10.5290 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7817 27.6465 -11.0014 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8947 28.1710 -12.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5955 27.7010 -12.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4028 26.3059 -12.3070 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1103 28.8811 -13.7160 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6807 29.6565 -13.8542 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.2856 29.2972 -12.6073 O 0 0 0 0 0 1 0 0 0 0 0 0 + 102.4983 24.1227 -9.6402 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1233 19.2417 -7.7512 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.7598 18.2459 -7.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9864 17.4650 -6.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5074 16.8866 -5.6185 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 24 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 23 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 9 22 1 0 0 0 0 + 9 8 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C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3190 26.1905 -11.7792 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4548 27.2865 -11.8178 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8351 28.3929 -12.5176 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0940 28.4614 -13.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0355 27.5329 -12.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6404 26.3782 -12.2748 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.3581 27.9498 -13.3528 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9418 29.2226 -13.9861 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5590 29.5103 -13.7354 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5901 24.0533 -10.9440 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5310 20.3577 -9.3953 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.7375 20.4075 -8.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0833 19.0234 -8.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2540 18.6482 -8.5670 F 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3232 18.0428 -8.2304 F 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4597 19.2537 -6.7588 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 24 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 23 1 0 0 0 0 + 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-9.0435 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9800 23.9563 -9.5852 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8267 24.5242 -10.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7046 25.7275 -11.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4887 26.3823 -11.2735 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3313 27.5474 -12.0144 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4234 28.0459 -12.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5934 27.3748 -12.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7677 26.2049 -11.9968 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5864 28.1110 -13.5254 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8478 29.2982 -13.8673 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4591 29.2410 -13.3158 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9470 23.8621 -10.5153 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9104 19.8400 -10.9052 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 23 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 5 1 0 0 0 0 + 7 8 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 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0 0 + 103.6416 27.2515 -13.1334 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6236 28.2418 -13.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4470 28.2079 -12.7072 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1284 27.1643 -11.9107 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9200 29.2853 -13.1881 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4075 29.9105 -14.3131 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9651 29.3124 -14.1003 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6152 24.1351 -10.6273 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7129 19.6740 -10.2808 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 8 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 22 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 13 1 0 0 0 0 + 19 17 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 16 1 0 0 0 0 + 22 9 1 0 0 0 0 + 23 2 1 0 0 0 0 + 23 6 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 27 0 0 1 0 0 0 0 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-13.9186 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.4008 29.5681 -14.2765 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1754 29.3494 -12.9678 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6106 23.8092 -10.5043 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8627 20.5856 -11.5861 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 23 1 0 0 0 0 + 2 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 6 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 8 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 22 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 1 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 6 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 13 1 0 0 0 0 + 19 20 1 6 0 0 0 + 19 21 1 0 0 0 0 + 19 16 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 9 1 0 0 0 0 + 23 6 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 108.5243 16.4531 -7.6344 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.8007 17.3873 -6.7830 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2749 18.4716 -7.3729 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.9332 18.4029 -8.7229 C 0 0 0 0 0 2 0 0 0 0 0 0 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0 0 2 0 0 0 0 0 0 + 107.0837 19.5886 -6.6801 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.9356 19.9236 -5.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.5213 19.8193 -5.1843 F 0 0 0 0 0 0 0 0 0 0 0 0 + 107.9845 18.8563 -4.6255 F 0 0 0 0 0 0 0 0 0 0 0 0 + 107.8578 21.2261 -5.1002 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 1 0 0 0 + 3 24 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 23 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 22 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 22 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 16 2 0 0 0 0 + 21 13 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 6 0 0 0 + 25 26 1 0 0 0 0 + 25 28 1 0 0 0 0 + 25 27 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 0 0 0 0 0 0999 V2000 + 109.7143 24.2410 -8.8156 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.6274 22.9606 -9.2240 O 0 0 0 0 0 0 0 0 0 0 0 0 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0 3 0 0 0 0 0 0 + 102.6530 23.6623 -10.2651 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6923 20.8487 -9.7649 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.0265 21.2625 -9.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.0026 20.1957 -9.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.6020 18.9985 -9.4688 F 0 0 0 0 0 0 0 0 0 0 0 0 + 110.1193 20.2630 -9.7532 F 0 0 0 0 0 0 0 0 0 0 0 0 + 109.4188 20.3090 -7.8024 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 24 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 23 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 22 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 16 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 13 2 0 0 0 0 + 22 9 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 28 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 25 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 28 0 0 0 0 0 0 0 0999 V2000 + 108.5633 20.0755 -12.5427 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.4610 21.6440 -12.7578 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.8241 22.0698 -11.8172 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0549 21.5393 -10.5523 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.2835 21.8225 -9.3789 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0826 22.3323 -9.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0572 22.0622 -8.7572 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7132 21.2525 -8.6938 S 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6141 22.3109 -9.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3634 22.2031 -9.4818 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8865 23.3180 -9.8665 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8087 24.0474 -10.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7936 25.3992 -11.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5930 25.7996 -11.7839 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6065 26.9064 -12.6383 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5772 27.5896 -12.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4055 28.7674 -13.1860 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4901 29.3252 -12.9228 N 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8568 28.3928 -11.9449 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5709 27.2640 -11.7207 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6747 26.1065 -10.9827 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8522 23.4178 -10.0711 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9032 22.9849 -10.9140 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8945 23.1784 -11.7474 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9207 24.1735 -12.6899 C 0 0 0 0 0 15 0 0 0 0 0 0 + 105.7806 24.8707 -12.7469 F 0 0 0 0 0 15 0 0 0 0 0 0 + 107.9057 24.4644 -13.1420 F 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2568 24.1831 -13.4310 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 24 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 8 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 22 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 21 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 16 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 20 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 22 9 1 0 0 0 0 + 23 6 2 0 0 0 0 + 24 23 1 0 0 0 0 + 28 27 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 30 0 0 0 0 0 0 0 0999 V2000 + 100.3505 19.0093 -8.4778 C 0 0 0 0 0 1 0 0 0 0 0 0 + 99.6025 20.2841 -8.5245 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1864 21.2535 -9.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2895 21.1626 -9.7200 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9548 22.2910 -10.1911 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2436 23.5073 -10.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4294 24.7112 -10.9895 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9541 25.1957 -11.1179 S 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8396 26.6150 -12.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8459 27.2441 -12.4484 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5654 28.3878 -13.0823 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6691 28.1677 -13.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8817 28.8382 -13.9058 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7020 29.8609 -14.3847 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.8080 30.6022 -14.8593 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.1363 30.2924 -15.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.2464 31.0256 -15.5511 N 0 0 0 0 0 0 0 0 0 0 0 0 + 109.1057 30.1947 -15.6706 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.7160 28.8554 -15.0098 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.2980 29.1001 -14.6375 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3113 28.2158 -14.1902 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0465 27.0218 -12.6942 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1919 23.5513 -10.0375 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.5502 22.5212 -9.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.3287 22.6128 -8.8542 C 0 0 0 0 0 2 0 0 0 0 0 0 + 97.9359 24.0632 -9.0184 F 0 0 0 0 0 0 0 0 0 0 0 0 + 97.6951 21.9559 -8.3733 F 0 0 0 0 0 0 0 0 0 0 0 0 + 97.6377 22.7237 -8.3500 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 23 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 12 22 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 16 20 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 13 2 0 0 0 0 + 22 9 1 0 0 0 0 + 23 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0 0 0 0 0 0 0 + 101.8831 29.7852 -14.2535 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1167 30.0704 -14.9075 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1604 29.7273 -14.6611 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0827 28.6698 -13.7667 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9042 28.1336 -13.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0106 27.0353 -12.4922 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4292 24.6886 -11.1066 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7711 19.3929 -8.6954 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4198 18.5359 -7.7847 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0616 18.7160 -6.3841 C 0 0 0 0 0 15 0 0 0 0 0 0 + 104.7608 18.5632 -5.6199 F 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8839 19.5296 -5.6761 F 0 0 0 0 0 15 0 0 0 0 0 0 + 105.0721 18.1455 -5.8788 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 25 1 0 0 0 0 + 3 2 1 6 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 24 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 23 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 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24.1998 -10.1568 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.6350 23.7175 -9.5747 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5138 23.7702 -8.3811 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.3446 22.8005 -9.0130 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9938 21.0169 -8.3421 S 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6326 20.2925 -9.1786 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2299 19.9707 -9.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2389 18.7699 -9.2501 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.8962 18.2425 -9.6960 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.0285 19.3583 -9.2850 C 0 0 2 0 0 3 0 0 0 0 0 0 + 99.1757 19.3399 -9.2774 O 0 0 0 0 0 1 0 0 0 0 0 0 + 99.0652 17.5763 -9.1696 C 0 0 0 0 0 15 0 0 0 0 0 0 + 99.7521 20.4517 -9.7805 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.3061 21.7102 -9.6200 C 0 0 0 0 0 2 0 0 0 0 0 0 + 98.4875 22.0168 -9.9724 F 0 0 0 0 0 0 0 0 0 0 0 0 + 99.7919 22.7560 -10.2158 F 0 0 0 0 0 0 0 0 0 0 0 0 + 98.4543 21.6488 -9.3141 F 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3965 20.6751 -9.8959 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.3718 23.0458 -10.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4997 26.0316 -11.8245 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8501 27.0146 -12.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6798 28.2083 -13.4176 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0183 28.1185 -14.0107 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 6 0 0 0 + 3 36 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 35 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 34 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 1 0 0 0 + 14 32 1 6 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 18 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 24 1 6 0 0 0 + 26 27 1 0 0 0 0 + 26 23 1 0 0 0 0 + 28 30 1 0 0 0 0 + 29 27 1 0 0 0 0 + 31 20 2 0 0 0 0 + 32 17 1 0 0 0 0 + 33 13 1 0 0 0 0 + 34 10 2 0 0 0 0 + 34 33 1 0 0 0 0 + 36 35 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 34 36 0 0 0 0 0 0 0 0999 V2000 + 110.4420 28.5003 -15.1477 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.7346 27.6629 -14.3034 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.4458 27.9138 -14.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6479 26.9697 -13.5506 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2618 27.1033 -13.4669 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.7142 28.3108 -13.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2353 28.5410 -13.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5707 29.6337 -13.9925 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2164 29.5566 -13.6892 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0457 28.4125 -13.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8479 27.9828 -12.4522 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8688 26.7467 -11.8303 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0188 25.9896 -11.7993 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9766 24.7948 -11.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9537 24.1531 -10.5300 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5572 23.0646 -9.9399 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7198 23.0891 -10.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8043 21.8864 -9.8640 S 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9091 20.7982 -8.9635 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6995 19.8656 -8.9198 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4109 19.7178 -9.0034 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0758 18.9717 -8.2212 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.6864 18.2989 -7.3045 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.2264 18.1249 -7.7143 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6638 17.2805 -6.8694 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9233 16.0791 -6.3708 F 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9303 17.7673 -6.3863 F 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0971 16.4804 -7.7340 F 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7324 18.6270 -9.0359 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.1119 24.0781 -11.0440 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2187 26.4586 -12.3492 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2177 27.7077 -12.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4912 29.2605 -14.4322 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.8430 28.9950 -14.7578 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 32 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 32 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 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26.8474 -11.9526 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2697 25.7849 -11.5809 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4951 25.1706 -11.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5284 23.9654 -10.8368 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5854 22.9874 -10.7481 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0066 22.3640 -10.3628 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7237 22.4388 -9.7533 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.8054 20.8566 -8.8072 S 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6252 20.8859 -8.6655 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2110 20.7202 -9.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.5055 21.8565 -9.5613 C 0 0 0 0 0 2 0 0 0 0 0 0 + 98.7286 21.3087 -10.2292 C 0 0 0 0 0 1 0 0 0 0 0 0 + 98.9949 19.5779 -10.0004 C 0 0 0 0 0 1 0 0 0 0 0 0 + 99.9687 18.6227 -9.2805 C 0 0 2 0 0 3 0 0 0 0 0 0 + 100.4135 17.1667 -8.7450 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.0316 16.0848 -8.1098 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.3521 19.3390 -9.1873 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7574 23.4098 -10.1521 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5685 25.9754 -12.2229 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2541 27.1242 -12.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7739 29.4391 -14.4173 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.2529 29.6890 -14.6656 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 30 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 28 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 27 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 24 23 1 1 0 0 0 + 24 27 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 2 0 0 0 0 + 29 13 2 0 0 0 0 + 30 10 2 0 0 0 0 + 30 29 1 0 0 0 0 + 31 6 2 0 0 0 0 + 32 31 1 0 0 0 0 + 32 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 36 36 0 0 1 0 0 0 0 0999 V2000 + 107.8407 29.9270 -17.5737 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.9381 28.6547 -16.7648 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.9583 28.8109 -15.7300 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.9162 27.6239 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100.5647 26.3731 -11.6246 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.5329 25.0581 -12.0534 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6334 25.2244 -11.4859 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.6824 24.5340 -10.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2366 24.6425 -9.3422 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5314 24.1685 -8.7963 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9049 23.2856 -9.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2161 22.3543 -8.1847 S 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1237 21.4032 -8.6568 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7827 20.2386 -9.6580 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.3944 20.0265 -10.0121 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8561 19.0421 -11.5549 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.2272 18.5394 -11.2107 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9172 18.2956 -9.6764 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.4263 16.9047 -8.7596 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5625 16.1793 -8.6333 F 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6876 16.2878 -9.5554 F 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1899 16.6344 -8.9447 F 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9899 19.1835 -9.3382 C 0 0 0 0 0 2 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0 + 18 19 1 0 0 0 0 + 20 19 1 0 0 0 0 + 20 27 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 27 1 0 0 0 0 + 24 25 1 1 0 0 0 + 25 26 3 0 0 0 0 + 28 17 1 0 0 0 0 + 29 13 2 0 0 0 0 + 30 29 1 0 0 0 0 + 31 6 2 0 0 0 0 + 32 31 1 0 0 0 0 + 32 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 29 0 0 1 0 0 0 0 0999 V2000 + 105.9200 28.9850 -14.0193 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.4269 29.2949 -14.1306 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0465 30.2751 -14.8855 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8240 30.3932 -14.7273 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4361 29.3937 -13.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1301 29.0105 -13.2288 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8731 27.8099 -12.6215 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9836 27.0551 -12.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7984 25.8306 -11.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8941 25.0701 -11.6341 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4285 23.9071 -10.9416 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5701 24.3164 -10.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6422 23.6099 -9.6385 S 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4999 22.5137 -8.9664 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6977 21.1310 -9.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9025 20.3445 -10.5845 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3889 19.0064 -10.7274 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.1120 18.2918 -9.5084 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.3951 18.7208 -8.7635 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.8665 17.6176 -8.0603 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7372 16.2866 -8.7638 F 0 0 0 0 0 15 0 0 0 0 0 0 + 101.3689 18.0891 -7.7576 F 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9687 16.9682 -7.4620 F 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3442 20.2628 -8.3411 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0806 25.2212 -11.4113 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3169 27.4931 -12.7801 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3029 28.6434 -13.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 27 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 27 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 25 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 24 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 24 1 0 0 0 0 + 19 20 1 1 0 0 0 + 20 22 1 0 0 0 0 + 20 23 1 0 0 0 0 + 25 12 1 0 0 0 0 + 26 8 2 0 0 0 0 + 27 26 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 16 17 0 0 0 0 0 0 0 0999 V2000 + 101.7836 22.6560 -9.0037 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0871 23.5281 -9.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0129 24.7499 -10.4452 S 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4861 25.4825 -11.1797 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2394 26.6009 -11.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1952 27.0843 -12.8149 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9619 28.2095 -13.5957 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7998 28.8704 -13.5607 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7827 28.4004 -12.6970 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0342 27.3676 -11.8550 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5669 24.6921 -11.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5175 24.7673 -11.7916 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3531 23.7053 -10.1584 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3283 22.6701 -9.8377 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6246 22.8616 -10.0999 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9553 22.6710 -9.2700 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 11 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 13 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 2 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 25 0 0 0 0 0 0 0 0999 V2000 + 112.8130 22.4625 -9.2624 C 0 0 0 0 0 1 0 0 0 0 0 0 + 111.6632 23.3004 -9.6140 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.7442 22.6996 -10.5329 O 0 0 0 0 0 0 0 0 0 0 0 0 + 109.5431 23.1537 -10.7049 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.0313 23.8183 -9.7726 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.6619 22.2144 -11.4061 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4521 22.7568 -11.5772 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1807 22.7763 -12.9528 S 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9995 23.9892 -13.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8872 25.0715 -13.6922 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5280 23.9629 -11.7040 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2934 24.5612 -11.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6652 24.1467 -10.3194 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3572 24.4402 -10.0618 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8129 25.4465 -10.7562 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3914 25.9842 -11.8519 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8233 27.1578 -12.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3869 27.6853 -13.4779 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7153 27.5030 -11.9561 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2495 28.7671 -12.3591 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.1510 29.3080 -11.7142 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.6281 25.4944 -12.2244 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2413 23.2026 -10.7936 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1001 22.8551 -9.7452 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 0 0 0 0 + 7 6 1 0 0 0 0 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101.9327 26.0796 -11.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9804 27.0700 -12.0240 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5334 28.0642 -12.7888 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9623 28.0304 -13.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4986 29.1308 -13.8513 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9000 30.0428 -14.2957 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8051 28.9943 -13.9330 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4439 29.9632 -14.6729 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9031 29.7715 -14.8198 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.7171 26.9655 -12.7901 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2229 25.9996 -11.9712 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5193 23.9664 -10.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2448 23.4842 -10.9278 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 6 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 23 1 0 0 0 0 + 11 9 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 21 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 16 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 12 1 0 0 0 0 + 23 7 1 0 0 0 0 + 24 23 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 25 0 0 1 0 0 0 0 0999 V2000 + 104.1828 25.3367 -14.7632 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6746 25.8056 -14.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8704 26.1222 -14.6802 S 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1399 27.1359 -13.2225 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2984 27.9930 -12.5557 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6328 28.8779 -12.7157 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.2502 29.4993 -13.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.0577 30.4563 -13.7942 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.8587 30.8444 -14.7696 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.5244 30.4973 -16.1269 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.8072 29.4014 -16.3499 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.3146 28.8951 -15.1842 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3716 26.8925 -12.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7476 26.7008 -11.3568 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5370 26.2221 -12.7680 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9762 25.6498 -11.4669 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6386 25.7409 -11.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9400 26.6362 -11.2750 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.5659 26.7465 -11.3855 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.9504 26.2206 -11.4205 C 0 0 1 0 0 3 0 0 0 0 0 0 + 98.8225 26.5729 -11.1948 F 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5889 24.9797 -11.7854 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.9049 25.0124 -11.7089 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 15 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 13 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 7 1 0 0 0 0 + 13 14 2 0 0 0 0 + 15 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 20 21 1 6 0 0 0 + 22 23 1 0 0 0 0 + 22 20 1 0 0 0 0 + 23 17 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 25 0 0 1 0 0 0 0 0999 V2000 + 96.4255 23.6866 -11.2406 C 0 0 0 0 0 2 0 0 0 0 0 0 + 97.6349 23.3739 -11.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.6352 24.2716 -11.2727 O 0 0 0 0 0 0 0 0 0 0 0 0 + 99.3659 23.8454 -11.4277 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.6351 22.9472 -11.8028 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3863 24.2472 -11.1537 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.7174 23.6415 -10.9227 N 0 0 2 0 0 0 0 0 0 0 0 0 + 103.1672 23.1887 -10.5168 S 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7873 24.1604 -10.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4162 24.5611 -10.1349 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2660 24.9923 -11.3192 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2305 25.8878 -12.2579 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.3513 27.1455 -12.9056 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4410 27.1720 -12.6007 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1474 27.9212 -13.5386 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9014 29.0010 -14.1705 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.9134 29.8507 -15.1227 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.7971 30.1051 -15.6019 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4952 28.7196 -14.5914 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.2638 27.9027 -13.8230 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1331 24.7184 -11.2853 C 0 0 2 0 0 3 0 0 0 0 0 0 + 101.5792 25.2237 -11.3945 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 2 1 0 0 0 0 + 6 4 1 6 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 1 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 21 1 0 0 0 0 + 11 9 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 12 1 0 0 0 0 + 15 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 15 1 0 0 0 0 + 21 22 1 1 0 0 0 + 21 7 1 0 0 0 0 + 22 6 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 34 0 0 1 0 0 0 0 0999 V2000 + 107.1135 21.3107 -8.4733 N 0 0 0 0 0 1 0 0 0 0 0 0 + 107.0620 20.3161 -9.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2234 19.0279 -8.9091 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3009 18.2026 -9.8824 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0245 19.2562 -10.7880 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8298 20.4074 -10.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8988 21.6498 -11.3749 N 0 0 0 0 0 4 0 0 0 0 0 0 + 106.8522 21.3091 -12.6269 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6863 22.6307 -12.7915 N 0 0 1 0 0 0 0 0 0 0 0 0 + 105.8923 23.3139 -12.3046 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.7701 24.3473 -12.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5467 24.7787 -13.6135 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3160 24.9533 -11.5866 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7238 26.2337 -11.8924 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1297 26.6224 -12.6283 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1725 27.6444 -12.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9641 27.4472 -12.2150 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.1097 28.3896 -12.2533 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2709 29.5304 -12.7478 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5393 29.4561 -13.5358 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5666 28.7106 -13.7777 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9504 22.7202 -11.2333 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.3765 23.5156 -10.1026 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0685 24.4979 -9.9042 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0227 25.6197 -10.0371 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.2775 26.1645 -9.9977 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.9235 26.7617 -9.2285 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.9807 25.1919 -9.2108 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.8309 23.8597 -8.9245 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 3 2 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 2 1 0 0 0 0 + 7 22 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 6 0 0 0 + 9 10 1 0 0 0 0 + 9 7 1 0 0 0 0 + 10 11 1 6 0 0 0 + 10 22 1 0 0 0 0 + 11 13 1 0 0 0 0 + 12 11 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 21 16 2 0 0 0 0 + 22 23 1 1 0 0 0 + 23 24 1 0 0 0 0 + 24 29 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 1 1 0 0 0 + 26 27 1 0 0 0 0 + 26 28 1 0 0 0 0 + 28 27 1 1 0 0 0 + 28 29 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 24 0 0 1 0 0 0 0 0999 V2000 + 101.0302 23.9291 -9.9789 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3903 24.7830 -10.7612 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7365 24.6109 -11.3131 C 0 0 0 0 0 0 0 0 0 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O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2702 28.5888 -12.9357 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5786 28.6520 -13.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0787 29.6387 -13.7013 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6170 26.5789 -11.9435 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6419 26.1974 -10.5980 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.7645 25.5829 -10.0863 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.8062 25.1734 -11.0550 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.9024 25.7731 -12.3144 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.7880 26.4633 -12.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 25 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 20 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 11 9 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 7 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 6 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 15 1 0 0 0 0 + 18 17 1 0 0 0 0 + 18 5 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 24 1 0 0 0 0 + 25 20 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 25 0 0 1 0 0 0 0 0999 V2000 + 107.9482 27.1339 -11.5056 O 0 0 0 0 0 1 0 0 0 0 0 0 + 107.1820 27.5208 -12.6515 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6086 26.2139 -12.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1875 25.9690 -12.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9729 26.9344 -12.8965 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.9937 28.2264 -13.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9621 28.8734 -13.6061 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7075 28.6362 -13.4219 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.9698 27.7916 -12.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6875 27.8925 -12.2315 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.1640 26.8715 -11.4111 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8948 25.8850 -11.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3868 24.2526 -9.7195 I 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2384 25.6393 -11.8941 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7292 26.6925 -12.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1386 24.8133 -12.7698 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3400 24.0689 -12.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6985 22.7163 -12.5450 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.8639 22.2629 -12.5898 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.8640 23.2607 -12.1804 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.5661 24.5344 -12.1009 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.2132 24.9552 -12.5569 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 1 0 0 0 + 5 15 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 15 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 12 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 4 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 22 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 22 3 1 0 0 0 0 + 22 21 1 1 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 35 39 0 0 1 0 0 0 0 0999 V2000 + 112.5091 27.1646 -20.1219 C 0 0 0 0 0 1 0 0 0 0 0 0 + 111.8520 28.3333 -19.6081 C 0 0 2 0 0 3 0 0 0 0 0 0 + 112.8444 28.6050 -18.6985 S 0 0 0 0 0 0 0 0 0 0 0 0 + 113.7746 29.1259 -19.3767 O 0 0 0 0 0 0 0 0 0 0 0 0 + 113.1494 28.4565 -18.1451 O 0 0 0 0 0 0 0 0 0 0 0 0 + 111.2519 29.4392 -18.4333 N 0 0 0 0 0 0 0 0 0 0 0 0 + 110.2900 29.1406 -17.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.8913 28.5918 -17.3184 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.1887 28.2913 -15.9860 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.3870 29.2483 -15.0892 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.2151 29.4600 -14.0946 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1799 28.1623 -14.1177 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7371 28.1237 -13.6005 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4093 26.9981 -13.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1780 26.1000 -12.9423 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8915 26.9815 -12.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1165 27.9721 -12.8074 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7763 27.9373 -12.3621 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2913 26.9377 -11.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.0912 26.7773 -11.2201 O 0 0 0 0 0 1 0 0 0 0 0 0 + 101.2483 25.9282 -11.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1989 24.7999 -10.5921 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3706 24.2348 -10.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5864 23.0805 -9.9238 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4755 22.3974 -9.4566 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5387 21.1161 -8.8752 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8913 20.4266 -8.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7316 18.7607 -7.8458 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8373 21.2138 -9.1318 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6961 22.3920 -9.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9810 22.6610 -10.5900 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2090 24.9592 -11.2659 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5160 25.8834 -11.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.6931 30.3557 -15.4016 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.8592 30.1452 -16.5731 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 1 0 0 0 + 2 3 1 0 0 0 0 + 2 6 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 5 2 0 0 0 0 + 4 3 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 35 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 6 0 0 0 + 12 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 16 1 0 0 0 0 + 16 33 1 0 0 0 0 + 17 16 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 21 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 30 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 2 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 1 0 0 0 0 + 29 27 2 0 0 0 0 + 30 29 1 0 0 0 0 + 31 30 1 0 0 0 0 + 32 23 1 0 0 0 0 + 33 21 2 0 0 0 0 + 33 32 1 0 0 0 0 + 34 10 1 0 0 0 0 + 35 34 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 32 0 0 1 0 0 0 0 0999 V2000 + 103.9098 18.9371 -8.6316 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.6601 20.2950 -8.2903 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.1155 21.6152 -8.7964 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1793 22.4384 -9.3886 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5625 23.3827 -10.3314 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.4942 24.2420 -10.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2864 24.0749 -10.3505 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4030 24.9614 -10.7092 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6328 26.0715 -11.5248 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9628 26.2104 -11.7824 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.4440 27.4409 -12.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8480 27.4428 -12.8028 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3454 28.5500 -13.3236 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.8380 28.5923 -13.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5168 27.6164 -13.4088 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3970 29.7419 -13.6180 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.8601 29.7993 -13.9087 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.4156 29.8349 -14.7794 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.7873 29.9585 -15.3552 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.2655 28.8546 -16.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.9010 28.1448 -16.0121 C 0 0 0 0 0 3 0 0 0 0 0 0 + 111.5211 26.9041 -16.4947 C 0 0 0 0 0 3 0 0 0 0 0 0 + 111.4764 26.6862 -17.2473 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.6225 27.3706 -17.9879 N 0 0 0 0 0 0 0 0 0 0 0 0 + 109.8967 28.7104 -17.4824 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4362 29.5932 -13.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8381 30.5379 -14.4188 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0439 29.3664 -13.5979 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.5959 28.3424 -12.8038 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8567 25.2643 -11.5428 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 1 6 0 0 0 + 10 30 1 0 0 0 0 + 10 9 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 6 0 0 0 + 13 12 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 14 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 20 2 0 0 0 0 + 26 28 1 0 0 0 0 + 26 13 1 0 0 0 0 + 27 26 2 0 0 0 0 + 28 29 1 0 0 0 0 + 29 11 2 0 0 0 0 + 30 6 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 26 28 0 0 1 0 0 0 0 0999 V2000 + 106.1233 26.1797 -12.6660 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5886 27.2739 -12.9993 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2247 28.3915 -13.4503 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6576 28.4519 -13.3887 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.2224 29.4896 -14.2402 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.1725 30.7202 -14.7059 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.8070 30.8677 -16.0009 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.8747 30.0784 -16.3484 C 0 0 2 0 0 3 0 0 0 0 0 0 + 111.1386 30.1438 -17.6212 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 109.8291 28.9782 -16.1008 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.0535 28.9830 -14.7954 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.1524 27.4820 -12.8272 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4912 26.4730 -12.2504 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0534 26.6746 -11.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4127 25.5836 -11.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0469 25.7431 -10.9543 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.3882 24.7438 -10.2081 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.0827 23.6814 -9.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.4638 22.8045 -8.8416 O 0 0 0 0 0 1 0 0 0 0 0 0 + 101.3999 23.5352 -9.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0986 22.6204 -9.2343 F 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0575 24.4929 -10.7397 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4312 27.7108 -12.4315 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0891 28.6467 -13.0809 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4360 28.6357 -13.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8944 29.6027 -13.7506 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 12 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 1 6 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 6 0 0 0 + 8 10 1 0 0 0 0 + 8 7 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 5 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 22 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 20 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 20 2 0 0 0 0 + 23 14 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 + 25 12 1 0 0 0 0 + 26 25 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 38 42 0 0 1 0 0 0 0 0999 V2000 + 110.4800 31.0221 -15.8965 O 0 0 0 0 0 0 0 0 0 0 0 0 + 109.2119 31.5606 -16.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.9758 32.9154 -16.6010 C 0 0 1 0 0 3 0 0 0 0 0 0 + 109.4489 33.6167 -16.0995 N 0 0 0 0 0 2 0 0 0 0 0 0 + 110.1055 33.1863 -17.7952 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.0906 34.2494 -17.7823 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.1076 35.5046 -17.4380 O 0 0 0 0 0 0 0 0 0 0 0 0 + 110.0491 35.7193 -16.5072 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.4157 34.9773 -15.8389 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.9761 31.1109 -15.5487 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7333 30.1091 -14.7027 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5622 29.5646 -14.3848 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4092 28.5769 -13.4736 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5316 28.0902 -12.9648 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5981 26.7079 -12.2530 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1815 26.3109 -11.2881 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6774 26.3689 -10.9445 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.9750 25.2971 -11.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5836 24.3847 -11.3208 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3162 25.5978 -11.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6661 26.7059 -11.6723 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0746 26.6732 -11.8517 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.4473 25.7281 -11.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.1927 25.9494 -11.0615 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2592 24.6562 -10.7768 C 0 0 2 0 0 3 0 0 0 0 0 0 + 101.0595 23.5526 -10.0979 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1456 22.8086 -9.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4702 21.4186 -9.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6880 20.8961 -9.0595 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8823 19.7739 -8.3587 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0456 18.9670 -8.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4743 17.7984 -7.6759 F 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6340 19.4225 -8.4290 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4199 20.6098 -9.1414 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1497 23.4018 -10.3927 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6092 24.5881 -10.8963 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.8158 28.5705 -13.3175 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.9395 29.6147 -14.1998 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 10 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 1 0 0 0 + 4 9 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 3 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 38 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 17 1 0 0 0 0 + 20 18 1 0 0 0 0 + 20 36 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 25 23 1 1 0 0 0 + 25 26 1 0 0 0 0 + 26 27 2 0 0 0 0 + 27 28 1 0 0 0 0 + 28 34 2 0 0 0 0 + 28 29 1 0 0 0 0 + 29 30 2 0 0 0 0 + 30 31 1 0 0 0 0 + 31 32 1 0 0 0 0 + 33 31 2 0 0 0 0 + 34 33 1 0 0 0 0 + 35 27 1 0 0 0 0 + 36 25 1 0 0 0 0 + 36 35 1 0 0 0 0 + 37 14 1 0 0 0 0 + 38 37 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 27 0 0 1 0 0 0 0 0999 V2000 + 104.4587 24.6522 -11.4579 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2059 25.1565 -11.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2242 24.5894 -10.6150 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5922 23.6171 -9.6944 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3913 22.8403 -9.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0459 23.0166 -8.8925 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.3070 21.9502 -8.5384 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.8324 20.7228 -8.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.1157 19.9106 -8.1614 F 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1179 20.5608 -9.2227 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8737 21.5261 -9.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5272 20.9986 -11.0621 F 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6891 26.3895 -12.0612 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.7274 27.0613 -12.7029 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3657 28.2974 -13.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4338 28.9770 -14.0188 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1290 30.1878 -14.5497 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7752 30.7242 -15.6347 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8175 30.4942 -15.8317 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2609 29.2141 -15.3699 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5186 28.4408 -14.3817 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2261 28.8389 -13.1261 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.1614 28.0441 -12.7078 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3096 26.8397 -12.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3755 26.3704 -11.5721 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 8 2 0 0 0 0 + 11 5 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 2 1 6 0 0 0 + 14 13 1 0 0 0 0 + 15 22 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 16 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 13 1 0 0 0 0 + 24 25 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 34 37 0 0 0 0 0 0 0 0999 V2000 + 111.1151 27.1882 -14.3002 C 0 0 0 0 0 1 0 0 0 0 0 0 + 112.1141 28.4465 -14.8626 S 0 0 0 0 0 0 0 0 0 0 0 0 + 111.7522 27.7703 -16.2053 O 0 0 0 0 0 0 0 0 0 0 0 0 + 113.3071 28.2708 -14.6122 O 0 0 0 0 0 0 0 0 0 0 0 0 + 111.1657 29.7572 -15.2416 N 0 0 0 0 0 2 0 0 0 0 0 0 + 110.0733 30.1324 -15.0848 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.1334 30.8008 -14.2378 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9719 29.8500 -14.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0349 28.6437 -13.4880 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9116 27.9574 -13.1907 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.6608 28.4323 -13.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5744 27.6570 -13.0290 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2735 28.0189 -13.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8326 29.0059 -13.6580 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3668 27.1611 -12.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0616 27.5567 -12.3153 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.1334 26.8315 -11.6176 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5089 25.6839 -10.9168 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.6835 24.9829 -10.0984 O 0 0 0 0 0 1 0 0 0 0 0 0 + 101.8161 25.2389 -11.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4460 24.1356 -10.6498 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7489 24.1656 -11.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7219 23.0739 -10.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3071 21.9867 -10.0282 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.2221 20.8921 -9.7120 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4801 20.8724 -10.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5693 19.5688 -10.0764 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8240 21.9239 -11.0761 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.0120 23.0174 -11.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6755 24.1170 -12.4113 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9482 25.2507 -11.8262 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7361 25.9240 -11.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5215 29.7312 -13.7933 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.7224 30.4658 -14.0435 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 4 2 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 2 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 15 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 16 2 0 0 0 0 + 15 32 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 20 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 2 0 0 0 0 + 26 27 1 0 0 0 0 + 26 25 1 0 0 0 0 + 28 26 2 0 0 0 0 + 29 28 1 0 0 0 0 + 29 23 2 0 0 0 0 + 30 29 1 0 0 0 0 + 31 22 1 0 0 0 0 + 32 31 1 0 0 0 0 + 32 20 2 0 0 0 0 + 33 11 2 0 0 0 0 + 34 8 2 0 0 0 0 + 34 33 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 27 0 0 0 0 0 0 0 0999 V2000 + 105.0470 22.5347 -9.8799 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.7051 23.0267 -10.0563 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5430 24.2143 -10.7808 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3457 24.8538 -10.8101 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2072 26.1383 -11.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4152 26.7229 -12.0861 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3951 27.8350 -12.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6016 28.3903 -13.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8374 29.4640 -13.9121 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1749 29.5757 -14.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0619 30.3531 -14.8758 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.4432 30.2434 -14.8548 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.0196 29.2641 -14.0955 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.2363 28.4562 -13.2841 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8200 28.6664 -13.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7716 27.9788 -12.7310 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0764 28.4460 -12.9673 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9253 29.4784 -13.5504 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9729 27.7922 -12.3784 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0606 26.6837 -11.6694 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2647 24.1807 -10.1583 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4105 22.9426 -9.5743 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7025 22.2673 -9.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9276 21.1913 -8.9881 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 23 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 21 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 10 15 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 17 7 1 0 0 0 0 + 17 19 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 5 2 0 0 0 0 + 21 22 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 17 19 0 0 1 0 0 0 0 0999 V2000 + 103.8253 29.5096 -14.3853 N 0 0 0 0 0 1 0 0 0 0 0 0 + 102.8934 28.7395 -13.6657 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7049 29.2023 -13.4705 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8660 28.4841 -12.6184 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2541 27.3770 -11.9849 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5624 26.9229 -12.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0372 25.7159 -11.7688 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.2918 25.2192 -11.9931 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5313 24.1709 -11.2606 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.3685 23.7656 -10.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0723 22.6249 -9.9371 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8386 22.4810 -9.3612 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8744 23.5579 -9.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.3098 23.0524 -8.8172 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2334 24.7148 -10.1499 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5244 24.8126 -10.8219 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3927 27.6258 -13.1427 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 17 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 1 0 0 0 + 7 16 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 13 2 0 0 0 0 + 16 10 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 6 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 18 18 0 0 1 0 0 0 0 0999 V2000 + 100.3674 27.7345 -12.3814 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.5823 27.2233 -12.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6804 27.7833 -12.8144 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7070 27.1616 -12.6254 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0166 27.4583 -12.8952 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4298 28.5879 -13.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8113 28.7448 -13.7870 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2994 29.6986 -14.7383 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4850 30.4993 -15.3229 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.0785 30.3897 -15.0359 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5480 29.5878 -14.0086 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5190 25.6828 -11.6477 S 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8102 26.0505 -11.5892 C 0 0 2 0 0 3 0 0 0 0 0 0 + 100.9252 25.1219 -10.9328 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.7085 25.3459 -10.8402 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4502 23.8708 -10.4072 C 0 0 0 0 0 1 0 0 0 0 0 0 + 100.7756 22.6731 -10.2737 C 0 0 0 0 0 1 0 0 0 0 0 0 + 100.9373 23.0433 -9.4383 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 13 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 12 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 6 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 6 0 0 0 + 14 15 2 0 0 0 0 + 16 18 1 0 0 0 0 + 17 18 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + 102.9162 23.5745 -13.5654 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8507 23.8447 -13.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7812 25.0402 -14.3150 S 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8318 25.6177 -12.9160 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8147 26.4939 -13.1551 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6717 27.5103 -12.6573 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3193 28.6852 -13.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9613 29.0451 -13.4685 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6129 30.2107 -13.8089 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4726 30.6654 -14.9021 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8063 30.6122 -14.7781 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1649 29.6086 -13.9939 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.3010 25.1392 -11.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8510 25.1828 -11.0437 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2784 24.4072 -11.5906 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5456 23.8522 -10.6819 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3275 24.3307 -10.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4336 23.9661 -10.7008 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.9917 24.8866 -10.9385 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.7204 25.6735 -10.9379 C 0 0 0 0 0 1 0 0 0 0 0 0 + 100.7620 25.0929 -11.1434 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0353 25.0747 -10.3251 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 15 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 13 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 7 2 0 0 0 0 + 13 15 1 0 0 0 0 + 13 14 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 22 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 20 1 0 0 0 0 + 21 19 1 0 0 0 0 + 21 22 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 34 36 0 0 1 0 0 0 0 0999 V2000 + 103.3500 21.1092 -9.0529 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.0570 21.5070 -9.3240 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.8230 22.7966 -9.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6529 23.3018 -9.9305 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6382 24.4324 -10.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.4018 24.9923 -11.2087 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.8531 24.9464 -11.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1978 26.2081 -11.9353 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3350 27.0842 -12.4182 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8690 28.1607 -13.0727 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1699 28.4329 -13.3369 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8954 27.5809 -12.7993 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1123 28.1773 -12.7554 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9959 28.7182 -13.7735 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.6433 29.2669 -14.7186 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3619 29.6915 -15.6064 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.6873 30.0928 -15.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.6613 30.8269 -15.9009 N 0 0 0 0 0 0 0 0 0 0 0 0 + 109.9783 30.7392 -15.7615 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.7474 30.4878 -16.9578 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.3001 31.5867 -18.0742 N 0 0 0 0 0 0 0 0 0 0 0 0 + 111.4519 32.0373 -18.7211 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.4428 32.0701 -18.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 + 112.4167 33.2616 -17.3015 C 0 0 0 0 0 1 0 0 0 0 0 0 + 113.9664 32.7707 -16.8457 C 0 0 0 0 0 3 0 0 0 0 0 0 + 114.3568 32.1520 -17.0803 C 0 0 0 0 0 3 0 0 0 0 0 0 + 114.2185 31.7988 -17.0047 C 0 0 0 0 0 1 0 0 0 0 0 0 + 113.0794 31.4217 -18.0984 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.3818 32.3884 -17.6542 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.1015 31.3017 -17.2297 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.0506 29.7954 -13.9543 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2530 29.1330 -13.1322 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4654 26.4916 -12.0967 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9633 23.8690 -10.5741 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 5 2 0 0 0 0 + 7 34 1 0 0 0 0 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0 0 0 3 0 0 0 0 0 0 + 107.5750 29.1191 -13.6368 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4075 29.7597 -14.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1346 29.3567 -13.6107 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7487 28.1655 -13.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5198 27.2299 -12.5711 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.9680 25.9531 -11.9753 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8147 25.0083 -11.4847 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5063 23.8812 -10.7182 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.4842 24.2607 -9.2276 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8169 24.1970 -8.5208 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.8655 23.7785 -9.3419 C 0 0 1 0 0 3 0 0 0 0 0 0 + 109.0759 23.5119 -8.6149 N 0 0 0 0 0 1 0 0 0 0 0 0 + 107.5966 22.5577 -10.1968 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3473 22.7106 -10.9404 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7276 25.9093 -11.6645 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9040 26.8883 -12.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5089 27.0345 -12.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5452 26.0871 -11.5071 C 0 0 1 0 0 3 0 0 0 0 0 0 + 100.8688 24.7358 -11.7402 C 0 0 2 0 0 3 0 0 0 0 0 0 + 99.9136 24.1277 -10.6825 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.2749 24.0493 -10.1069 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.7746 25.2974 -10.5125 C 0 0 2 0 0 3 0 0 0 0 0 0 + 101.2765 28.2167 -12.7195 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3617 28.8111 -13.1703 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3828 28.0035 -12.8364 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5650 30.7633 -14.9894 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.8151 31.3184 -15.2475 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 6 2 0 0 0 0 + 4 5 2 0 0 0 0 + 4 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 33 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 23 2 0 0 0 0 + 14 15 1 0 0 0 0 + 16 15 1 6 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 20 1 1 0 0 0 + 19 18 1 0 0 0 0 + 21 19 1 0 0 0 0 + 22 16 1 0 0 0 0 + 22 21 1 0 0 0 0 + 24 25 2 0 0 0 0 + 24 23 1 0 0 0 0 + 26 25 1 6 0 0 0 + 26 30 1 0 0 0 0 + 27 26 1 0 0 0 0 + 27 28 1 1 0 0 0 + 27 30 1 0 0 0 0 + 28 29 1 0 0 0 0 + 30 29 1 1 0 0 0 + 31 25 1 0 0 0 0 + 32 33 1 0 0 0 0 + 32 31 2 0 0 0 0 + 33 24 1 0 0 0 0 + 34 10 2 0 0 0 0 + 35 34 1 0 0 0 0 + 35 7 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 19 21 0 0 0 0 0 0 0 0999 V2000 + 110.0476 23.8234 -12.2948 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.0453 24.9246 -12.7395 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.8221 24.5832 -12.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6646 23.2689 -12.2267 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4465 22.8151 -11.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3392 21.4838 -11.3877 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3287 21.1854 -10.7943 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.3421 23.6663 -11.7872 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.4477 24.9201 -12.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2978 25.7999 -12.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9926 25.3721 -11.9760 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2281 26.4281 -12.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9761 26.7744 -11.8802 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.5170 27.9744 -12.2499 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3200 28.8329 -12.8747 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6464 28.5611 -13.2289 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0626 27.4537 -12.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3243 26.9975 -12.8900 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7001 25.3559 -12.6907 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 5 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 2 0 0 0 0 + 12 13 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 12 1 0 0 0 0 + 18 17 1 0 0 0 0 + 18 10 2 0 0 0 0 + 19 3 2 0 0 0 0 + 19 9 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 16 18 0 0 0 0 0 0 0 0999 V2000 + 104.0106 29.0167 -13.8912 N 0 0 0 0 0 1 0 0 0 0 0 0 + 102.9818 28.3593 -13.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7618 28.8987 -13.2550 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8069 28.2776 -12.5513 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9729 27.1252 -11.8696 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2878 26.6154 -11.9856 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6281 25.4110 -11.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7203 24.7396 -10.4355 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3006 23.6536 -9.9451 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5537 23.5263 -10.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4770 22.4721 -10.3018 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.6269 22.5111 -11.0060 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.8749 23.5904 -11.8397 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.9450 24.6695 -12.0039 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7568 24.6054 -11.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2570 27.2144 -12.6195 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 16 1 0 0 0 0 + 3 2 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 2 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 7 2 0 0 0 0 + 15 10 1 0 0 0 0 + 16 6 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 16 18 0 0 1 0 0 0 0 0999 V2000 + 103.0806 29.6802 -14.1960 N 0 0 0 0 0 1 0 0 0 0 0 0 + 102.5916 28.5914 -13.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3538 28.5047 -12.9723 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0459 27.4295 -12.2268 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8700 26.4228 -11.9987 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1262 26.5851 -12.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2089 25.6599 -12.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0888 24.3543 -11.6413 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.3767 23.8218 -11.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9801 22.6700 -10.9847 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.3272 22.4057 -11.1869 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.1016 23.2166 -11.9667 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5191 24.3235 -12.5661 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1958 24.6691 -12.1838 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.4209 25.7188 -12.5993 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5533 27.6747 -13.1052 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 16 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 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1 2 0 0 0 0 + 2 3 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 3 1 0 0 0 0 + 6 15 2 0 0 0 0 + 6 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 11 13 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 8 2 0 0 0 0 + 15 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 17 18 0 0 0 0 0 0 0 0999 V2000 + 107.9912 29.9940 -14.3838 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.9711 29.0554 -13.7526 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3194 29.9054 -13.9187 S 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2988 28.7163 -13.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9179 28.9367 -13.0158 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1007 28.0230 -12.4413 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6190 26.8457 -11.9556 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6530 25.9289 -11.3544 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8474 24.8385 -10.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0206 24.1828 -10.3873 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7735 23.0159 -9.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5327 22.1834 -9.3078 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3724 22.9864 -9.4701 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.7777 24.0480 -10.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.5969 24.3961 -10.0893 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9686 26.6056 -12.0096 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.8385 27.5313 -12.5369 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 17 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 9 14 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 7 1 0 0 0 0 + 17 16 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 19 20 0 0 0 0 0 0 0 0999 V2000 + 105.7159 30.4246 -15.9645 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1642 30.1931 -14.9057 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.6269 29.5261 -13.8077 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0221 29.4243 -13.3824 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.0232 29.9486 -13.1318 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7955 28.6114 -13.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3878 28.7933 -13.2847 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5016 27.9451 -12.6804 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9847 26.7859 -12.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9703 25.9285 -11.4306 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0744 24.8796 -10.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2014 24.2118 -10.3525 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9156 23.1561 -9.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6257 22.3604 -8.9470 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5632 23.0944 -9.4227 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.9967 24.1814 -10.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8399 24.5886 -9.9462 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3320 26.5491 -12.0445 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.2286 27.5582 -12.4308 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 6 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 19 1 0 0 0 0 + 7 6 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 16 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 14 2 0 0 0 0 + 16 17 2 0 0 0 0 + 16 15 1 0 0 0 0 + 18 9 1 0 0 0 0 + 19 18 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 16 17 0 0 0 0 0 0 0 0999 V2000 + 105.5480 30.0144 -14.5011 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.1861 29.7850 -13.2619 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4657 28.6343 -13.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5089 28.0986 -11.8532 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8327 26.9416 -11.5703 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6625 26.6960 -12.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6498 25.8869 -11.6593 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6902 24.9550 -10.7401 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8287 24.3412 -10.2748 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.4559 23.2005 -9.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1551 22.4540 -8.9628 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0431 23.1937 -9.5163 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.5225 24.2566 -10.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.3907 24.6147 -10.4104 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5333 27.2860 -13.4939 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5690 28.0879 -13.9871 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 13 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 6 2 0 0 0 0 + 16 15 1 0 0 0 0 + 16 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 16 17 0 0 0 0 0 0 0 0999 V2000 + 108.0095 28.6219 -13.6759 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.7205 29.7204 -13.6989 S 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3103 28.7444 -13.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5173 27.4570 -12.6325 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.4534 26.7323 -12.1883 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1540 27.2497 -12.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0001 26.5439 -11.7671 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9196 25.4585 -11.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9080 24.5934 -10.6537 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3752 23.5798 -9.8527 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9458 22.6891 -9.3550 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0172 23.8298 -9.7870 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.6696 24.8774 -10.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.5752 25.4708 -10.8014 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9871 28.5049 -12.7546 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0318 29.2434 -13.2229 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 13 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 6 2 0 0 0 0 + 16 3 2 0 0 0 0 + 16 15 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 19 21 0 0 0 0 0 0 0 0999 V2000 + 104.6847 21.7178 -8.7984 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6328 22.2066 -9.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3670 21.7321 -8.9905 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.4794 22.6662 -9.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3018 22.7265 -9.1203 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1796 23.7176 -10.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7241 24.6762 -10.7700 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3034 25.7553 -11.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6590 25.7571 -11.9037 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2076 26.8509 -12.5774 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3696 27.8198 -13.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9404 28.8743 -13.9275 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3082 28.9873 -14.3198 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.6442 29.9933 -15.2310 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5951 30.4397 -15.6797 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1126 29.9245 -14.8513 S 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0874 27.7840 -12.7652 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5265 26.7444 -12.0366 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5194 23.3987 -9.9367 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 4 5 2 0 0 0 0 + 4 3 1 0 0 0 0 + 6 19 1 0 0 0 0 + 6 4 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 17 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 12 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 8 2 0 0 0 0 + 19 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 19 21 0 0 0 0 0 0 0 0999 V2000 + 104.9977 21.8740 -8.5997 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9122 22.2135 -9.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6862 21.6092 -8.9495 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.7399 22.4443 -9.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5495 22.3993 -9.1666 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3495 23.5845 -10.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8205 24.5011 -10.7434 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3268 25.6295 -11.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4779 26.5874 -11.9407 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9637 27.6574 -12.6751 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2308 27.7366 -13.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7354 28.8308 -13.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1498 28.9789 -14.3567 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.3574 29.9960 -15.2028 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9524 30.5987 -15.6465 S 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0449 29.6756 -14.5457 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1483 26.8039 -12.5755 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6788 25.6835 -11.8830 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7162 23.3904 -9.8443 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 4 5 2 0 0 0 0 + 4 3 1 0 0 0 0 + 6 19 1 0 0 0 0 + 6 4 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 17 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 12 2 0 0 0 0 + 17 18 2 0 0 0 0 + 18 8 1 0 0 0 0 + 19 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 15 16 0 0 0 0 0 0 0 0999 V2000 + 103.6183 22.5212 -9.1645 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8067 23.2894 -9.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4250 23.1629 -9.4133 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.7521 24.1314 -10.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.5464 24.4270 -10.0949 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7967 24.9128 -10.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5173 25.9385 -11.5316 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3807 26.8231 -12.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7739 27.9129 -12.8777 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5240 28.7975 -13.6251 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9221 28.6690 -13.6247 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9250 29.7110 -14.5118 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5265 27.6532 -12.9262 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7409 26.7336 -12.2740 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9714 24.3806 -10.4401 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 15 2 0 0 0 0 + 6 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 8 1 0 0 0 0 + 15 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 25 0 0 0 0 0 0 0 0999 V2000 + 109.6130 25.1988 -12.0333 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.9386 25.3558 -12.7079 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.7617 25.5972 -13.0641 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7826 26.1381 -13.1443 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3467 25.7346 -13.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1630 24.5743 -12.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1687 23.4857 -12.1282 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8641 22.2580 -11.7185 C 0 0 0 0 0 2 0 0 0 0 0 0 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0 0 0 + 14 15 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 17 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 18 2 0 0 0 0 + 17 22 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 30 0 0 1 0 0 0 0 0999 V2000 + 102.2844 26.1957 -9.2861 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7362 26.3408 -10.2666 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2974 26.1048 -10.9561 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.2954 24.7399 -10.8632 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6486 24.5648 -10.8301 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5902 23.3302 -10.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5518 23.0407 -9.5645 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2458 21.8266 -8.9774 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4904 20.6731 -8.9539 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2995 21.1561 -9.4621 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4719 22.3623 -9.8985 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1279 23.1215 -11.1961 S 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0134 27.0474 -11.9836 C 0 0 1 0 0 3 0 0 0 0 0 0 + 100.7673 27.3931 -12.1344 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6470 28.4118 -12.8253 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7763 28.9800 -13.6384 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9161 28.6354 -13.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9201 29.3470 -13.7967 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1442 28.9552 -13.4538 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2142 28.6649 -12.9002 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8987 27.4363 -12.8564 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.1622 27.5308 -12.9366 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.8759 26.4075 -12.6941 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.2510 25.1772 -12.8304 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1069 25.0871 -12.5123 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4895 26.1413 -12.5473 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0497 27.6567 -12.5907 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 1 6 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 11 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 5 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 3 1 1 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 17 2 0 0 0 0 + 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0 0 + 105.7381 25.6337 -12.8490 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.0105 25.1466 -13.3829 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9443 26.1371 -13.6510 C 0 0 1 0 0 3 0 0 0 0 0 0 + 109.5017 25.4410 -13.7280 S 0 0 1 0 0 0 0 0 0 0 0 0 + 110.0803 26.3480 -14.2209 C 0 0 0 0 0 1 0 0 0 0 0 0 + 110.0551 24.2079 -13.1771 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3981 27.3363 -14.0017 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1153 27.7782 -13.6539 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9373 26.4719 -12.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9388 25.2910 -11.3297 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8674 23.0252 -9.7044 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 2 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 24 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 22 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 22 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 12 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 6 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 1 0 0 0 + 17 19 2 0 0 0 0 + 20 21 2 0 0 0 0 + 20 16 1 0 0 0 0 + 21 13 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 6 2 0 0 0 0 + 24 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 28 0 0 0 0 0 0 0 0999 V2000 + 106.6636 19.7201 -8.9325 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.9134 21.2502 -8.5514 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4779 20.9146 -9.0505 S 0 0 1 0 0 0 0 0 0 0 0 0 + 103.4461 20.2795 -8.1296 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9978 22.4865 -9.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6391 22.7203 -9.6790 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1733 23.9242 -10.1865 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9922 24.7689 -10.9048 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4530 25.9704 -11.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1117 26.2975 -11.4356 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8630 27.3886 -12.1428 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0746 27.8195 -12.6259 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2461 28.9113 -13.3956 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6299 29.2130 -13.7467 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.6871 28.4553 -13.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0722 28.7517 -13.7503 C 0 0 0 0 0 0 0 0 0 0 0 0 + 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OpenBabel12012221253D + + 26 29 0 0 0 0 0 0 0 0999 V2000 + 109.2901 30.1409 -12.5000 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.3163 30.0008 -14.1733 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.9583 28.4305 -14.3615 S 0 0 0 0 0 0 0 0 0 0 0 0 + 108.9570 28.2958 -15.7085 O 0 0 0 0 0 0 0 0 0 0 0 0 + 109.6866 27.6028 -13.4860 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2948 28.3353 -13.8511 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3994 29.3123 -14.2208 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.0534 29.1743 -13.8989 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5684 28.0717 -13.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1637 27.9115 -12.8829 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1927 28.8201 -13.3331 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9930 28.4849 -12.8085 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1642 27.3496 -12.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1352 26.6518 -11.5217 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5387 25.5239 -10.7834 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8355 24.9998 -10.8499 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1728 23.7503 -10.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4455 22.8503 -9.4859 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2984 21.7787 -9.1805 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5496 22.1574 -9.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7915 21.5419 -9.5709 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.4861 23.4165 -10.1657 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8161 25.7165 -11.5447 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4803 26.9483 -12.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4551 27.0072 -12.9336 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8140 27.1542 -13.3018 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 5 2 0 0 0 0 + 4 3 2 0 0 0 0 + 6 26 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 2 0 0 0 0 + 9 25 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 24 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 22 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 2 0 0 0 0 + 22 20 1 0 0 0 0 + 23 16 2 0 0 0 0 + 24 13 2 0 0 0 0 + 24 23 1 0 0 0 0 + 26 25 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 102.5833 20.0635 -8.6880 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.1332 21.3265 -9.2496 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.2147 21.8585 -9.0269 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.1212 23.2754 -9.3594 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9917 23.3105 -10.1547 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.3944 24.4823 -10.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0738 24.7390 -10.7723 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4520 25.9642 -11.2364 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2975 26.8291 -11.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9437 28.0103 -12.4693 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0653 28.6126 -12.8913 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1622 27.7831 -12.6696 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4878 28.1278 -13.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7837 29.3538 -13.6133 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.0700 29.7147 -13.8974 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.1032 28.8320 -13.6699 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.7220 29.2879 -14.2163 S 0 0 0 0 0 0 0 0 0 0 0 0 + 108.6544 30.9732 -14.3768 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.5518 28.5416 -13.5896 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.8767 28.8415 -15.6385 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8539 27.6023 -13.2305 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.5193 27.2003 -12.9399 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6588 26.6274 -12.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2222 25.4135 -11.4980 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2288 22.3054 -9.9112 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 1 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 1 0 0 0 + 5 25 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 23 1 0 0 0 0 + 13 22 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 16 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 21 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 19 2 0 0 0 0 + 18 17 1 0 0 0 0 + 20 17 2 0 0 0 0 + 21 22 2 0 0 0 0 + 23 9 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 6 2 0 0 0 0 + 25 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 27 0 0 0 0 0 0 0 0999 V2000 + 109.3661 27.3425 -12.5678 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.2459 28.1454 -13.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.2302 29.3371 -13.8343 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9016 29.7191 -13.8430 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1739 28.7034 -13.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7359 28.4597 -13.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8178 29.3502 -13.7106 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4244 29.1786 -13.6049 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0115 28.1341 -12.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7422 27.8487 -12.4358 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7562 26.7337 -11.7506 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0275 26.2230 -11.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3499 24.9779 -11.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6518 24.5382 -10.9222 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9927 23.3984 -10.1914 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9916 22.5500 -9.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3312 21.2789 -9.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4989 20.5363 -8.6466 O 0 0 0 0 0 1 0 0 0 0 0 0 + 104.5598 21.2659 -8.6720 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6835 22.9464 -9.8462 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3742 24.1880 -10.4242 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8472 27.1506 -12.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2338 27.3124 -12.5638 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9520 27.7668 -12.8231 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 24 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 24 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 9 22 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 21 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 19 2 0 0 0 0 + 17 18 1 0 0 0 0 + 20 16 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 12 1 0 0 0 0 + 23 22 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 26 0 0 1 0 0 0 0 0999 V2000 + 103.0093 20.1373 -8.9310 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.9847 20.8701 -9.0628 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2931 22.1426 -9.2696 C 0 0 2 0 0 3 0 0 0 0 0 0 + 101.8026 22.7173 -9.1248 C 0 0 0 0 0 2 0 0 0 0 0 0 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0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 6 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 5 1 0 0 0 0 + 7 8 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 21 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 20 2 0 0 0 0 + 14 13 1 1 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 19 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 14 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 7 1 0 0 0 0 + 22 6 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 3 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 26 0 0 0 0 0 0 0 0999 V2000 + 101.0433 21.0801 -8.5600 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.7147 21.4753 -9.0164 S 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3835 23.0534 -9.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1994 23.7316 -9.8629 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1239 24.9676 -10.4931 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2060 25.5158 -11.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0898 26.7103 -11.9402 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8900 27.3749 -12.1217 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0320 28.4512 -12.8584 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3947 28.5369 -13.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9549 29.4787 -13.9635 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.3774 29.3855 -14.0911 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.1313 28.3514 -13.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5734 28.2645 -13.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5324 27.4445 -13.2348 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.7732 27.9206 -13.8025 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.4761 28.9562 -14.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.3285 29.7882 -15.4292 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.1216 29.1623 -14.5725 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4733 27.3953 -12.7784 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0900 27.4733 -12.5881 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4345 24.8696 -11.0344 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5308 23.7079 -10.2685 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 22 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 21 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 20 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 14 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 7 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 27 0 0 0 0 0 0 0 0999 V2000 + 109.3985 26.9615 -12.5154 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.3712 27.8464 -13.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.4908 29.0389 -13.7503 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.1989 29.5619 -13.8168 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3676 28.5669 -13.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9074 28.4658 -13.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0907 29.4495 -13.8218 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6754 29.3715 -13.8056 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1416 28.3707 -13.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8321 28.2259 -12.6627 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7582 27.1411 -11.9371 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9685 26.5074 -11.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1535 25.2518 -11.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3929 24.6278 -11.1537 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5972 23.3888 -10.5296 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5821 22.7633 -9.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8200 21.4267 -9.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0271 20.9395 -9.2618 N 0 0 0 0 0 1 0 0 0 0 0 0 + 101.8684 20.8804 -8.7274 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3251 23.3471 -9.8875 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1381 24.6212 -10.4648 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8807 27.3286 -12.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2852 27.3564 -12.6930 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.0545 27.5391 -12.8892 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 24 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 24 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 9 22 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 21 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 20 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 19 2 0 0 0 0 + 21 20 2 0 0 0 0 + 22 12 1 0 0 0 0 + 23 22 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 26 0 0 0 0 0 0 0 0999 V2000 + 104.3517 21.7262 -8.6472 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.3866 22.8390 -9.5311 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1763 23.2433 -9.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0032 22.5588 -9.5238 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7724 23.1661 -9.6795 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7064 24.4146 -10.2523 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8202 25.0291 -10.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7184 26.2531 -11.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5371 26.9304 -11.7754 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7215 28.0257 -12.5075 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0315 28.0823 -12.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6236 29.0677 -13.5353 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0249 28.9121 -13.7204 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.7598 27.8381 -13.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1993 27.7365 -13.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0997 28.5738 -13.9956 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.3805 27.9328 -13.9410 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.1313 26.7223 -13.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.0298 25.7402 -12.7112 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.7707 26.5880 -13.0254 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0755 26.8707 -12.4990 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7095 27.0210 -12.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0522 24.3813 -10.6426 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 23 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 22 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 21 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 20 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 18 2 0 0 0 0 + 18 20 1 0 0 0 0 + 18 19 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 8 1 0 0 0 0 + 23 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 24 0 0 1 0 0 0 0 0999 V2000 + 108.2825 24.1315 -8.1858 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.8752 23.6560 -9.4374 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.1581 22.3433 -9.8280 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0053 21.8931 -10.4747 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1250 22.9088 -10.5448 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.6601 23.0401 -10.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7982 22.0276 -10.4929 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4152 22.3396 -10.0437 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9376 23.6394 -10.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7512 24.1254 -10.3255 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6875 25.3403 -11.0568 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9279 25.6649 -11.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2986 26.8678 -12.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5737 27.0565 -12.6295 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8832 28.2340 -13.2764 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9434 29.1285 -13.6377 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7315 28.9108 -13.2395 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3304 27.8149 -12.4704 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7434 24.5636 -11.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1111 24.2948 -11.0825 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8275 24.1001 -10.1681 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 1 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 1 0 0 0 + 5 4 1 0 0 0 0 + 5 21 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 12 19 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 13 1 0 0 0 0 + 19 9 2 0 0 0 0 + 20 19 1 0 0 0 0 + 20 6 2 0 0 0 0 + 21 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 27 0 0 0 0 0 0 0 0999 V2000 + 101.1071 20.8378 -8.9019 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.3879 21.4387 -9.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4841 21.0198 -9.0669 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2224 22.7942 -9.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3490 23.4971 -10.3148 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1924 24.6709 -11.0589 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9641 25.3028 -11.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8206 26.5561 -11.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6218 27.2091 -12.0286 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7829 28.3133 -12.7030 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1095 28.4445 -12.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6746 29.3859 -13.8074 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1048 29.4206 -13.7755 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.8577 28.4377 -13.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3244 28.4829 -13.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2827 27.5885 -12.8081 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.5477 28.1616 -13.1406 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.2264 29.3267 -13.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.0137 30.4818 -14.3435 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.8916 29.5566 -13.7240 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2069 27.3920 -12.5591 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7998 27.3854 -12.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8614 24.6802 -10.5853 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9703 23.3903 -10.0637 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 3 2 0 0 0 0 + 2 1 1 0 0 0 0 + 4 2 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 7 23 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 22 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 14 21 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 15 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 8 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 4 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 25 0 0 0 0 0 0 0 0999 V2000 + 109.7555 28.0628 -14.6773 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.6037 27.4413 -14.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.5703 26.2216 -13.2802 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.2054 26.0721 -12.9793 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5578 27.2143 -13.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1680 27.6552 -13.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7472 28.8446 -13.8770 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4029 29.3092 -13.8216 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5616 28.4947 -13.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2371 28.7533 -12.9568 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7358 27.7230 -12.2734 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7399 26.8468 -11.8962 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5102 25.6960 -11.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5404 24.8202 -10.7233 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3326 23.7008 -9.9289 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0440 23.3331 -9.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7579 22.3112 -8.8430 F 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0027 24.2476 -9.8070 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2396 25.3954 -10.5370 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9434 27.3378 -12.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2439 26.8639 -12.6213 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.3902 27.9835 -14.0713 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 21 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 9 20 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 19 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 12 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 2 1 0 0 0 0 + 22 5 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 27 0 0 1 0 0 0 0 0999 V2000 + 107.7478 30.8922 -14.9121 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.1415 29.8397 -14.1359 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.7968 28.8849 -13.4593 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7894 28.0902 -12.8794 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5473 28.5957 -13.2585 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.1665 28.2002 -13.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0928 28.9733 -13.3582 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7409 28.6556 -13.0568 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5825 27.4810 -12.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4133 27.0078 -11.9213 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6740 25.8473 -11.2651 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9938 25.5687 -11.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5601 24.3489 -10.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9724 24.1547 -10.7580 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5269 23.0570 -10.0855 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7410 21.9810 -9.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2522 20.6888 -9.2213 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0803 19.7475 -8.9985 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.4292 20.1672 -8.7138 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3428 22.1575 -9.8025 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7916 23.3716 -10.1992 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6052 26.6342 -12.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9244 27.0099 -12.3175 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.7261 29.7358 -13.8765 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 1 0 0 0 + 2 24 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 6 1 1 0 0 0 + 5 4 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 2 0 0 0 0 + 9 22 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 21 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 20 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 19 1 0 0 0 0 + 18 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 12 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 5 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 25 0 0 0 0 0 0 0 0999 V2000 + 108.2935 30.6125 -14.3592 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.5611 29.4813 -13.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0888 28.3931 -13.2899 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9548 27.5927 -12.9359 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.8232 28.3049 -13.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4218 28.0312 -13.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4575 28.9309 -13.5081 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0796 28.7691 -13.3185 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7357 27.6975 -12.5303 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4674 27.3955 -12.1507 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5250 26.2353 -11.4934 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8161 25.7975 -11.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2049 24.6116 -10.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5447 24.2710 -10.4854 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9260 23.2365 -9.6436 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9682 22.3055 -9.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3695 21.1631 -8.6569 O 0 0 0 0 0 1 0 0 0 0 0 0 + 101.6612 22.6108 -9.4073 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2807 23.7786 -10.0651 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6242 26.7536 -12.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9811 26.9107 -12.3518 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1726 29.4427 -13.7741 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 22 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 21 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 9 20 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 19 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 12 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 5 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 26 0 0 1 0 0 0 0 0999 V2000 + 103.1492 19.4587 -8.5942 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.4090 20.9746 -9.2221 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3890 21.4168 -9.5023 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.4516 20.9191 -9.0496 O 0 0 0 0 0 1 0 0 0 0 0 0 + 101.6232 22.5417 -9.6648 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7582 23.0806 -9.9316 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8446 24.1700 -10.6082 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8027 24.8922 -10.9826 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9737 26.2678 -11.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9628 27.1022 -11.7621 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2278 27.9094 -12.5155 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4904 27.7582 -12.9161 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2229 28.5709 -13.6811 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5614 28.0999 -13.8496 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.0837 27.1675 -13.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4956 26.9160 -13.4827 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.3996 27.4019 -13.8685 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.6787 26.3196 -13.5805 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.3002 25.4169 -12.5915 C 0 0 2 0 0 3 0 0 0 0 0 0 + 109.1852 23.8743 -12.2064 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.9440 26.0153 -12.8157 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3908 26.3344 -12.6882 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0120 26.6645 -12.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6823 24.4563 -10.5200 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7859 23.2725 -9.8536 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3 2 2 0 0 0 0 + 4 1 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 24 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 23 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 22 1 0 0 0 0 + 16 15 1 1 0 0 0 + 16 21 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 6 0 0 0 + 21 19 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 9 1 0 0 0 0 + 24 25 2 0 0 0 0 + 25 5 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 27 0 0 0 0 0 0 0 0999 V2000 + 108.5521 30.9008 -15.7065 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.9524 29.8661 -14.8907 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.5432 28.8262 -14.2486 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5135 28.0970 -13.5901 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3093 28.7515 -13.8971 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9093 28.5311 -13.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8894 29.3988 -13.8665 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5157 29.1823 -13.5872 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2681 28.0816 -12.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0507 27.6931 -12.4431 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2208 26.6021 -11.7350 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5576 26.2187 -11.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9997 25.1236 -10.8986 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4321 24.9801 -10.6586 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.8544 24.0797 -9.7136 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9746 23.0130 -9.3893 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6499 23.0325 -9.7704 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9583 21.4471 -9.5066 S 0 0 2 0 0 0 0 0 0 0 0 0 + 100.6129 21.6613 -10.1318 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.4028 20.6938 -8.3543 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1855 24.1794 -10.3250 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2468 27.2081 -12.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5812 27.4270 -12.7520 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5542 29.8215 -14.6387 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 24 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 9 22 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 21 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 1 0 0 0 + 18 20 2 0 0 0 0 + 21 17 2 0 0 0 0 + 22 12 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 5 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 30 0 0 0 0 0 0 0 0999 V2000 + 111.5310 29.3927 -15.0686 C 0 0 0 0 0 1 0 0 0 0 0 0 + 110.4095 29.3804 -14.5031 O 0 0 0 0 0 0 0 0 0 0 0 0 + 109.9762 28.1652 -13.8239 P 0 0 0 0 0 0 0 0 0 0 0 0 + 110.4681 26.9192 -14.5610 O 0 0 0 0 0 0 0 0 0 0 0 0 + 110.5745 28.0288 -12.4213 O 0 0 0 0 0 0 0 0 0 0 0 0 + 110.3570 28.9445 -11.6567 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.2350 28.2667 -13.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5144 27.1897 -12.9888 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1013 27.2668 -12.9213 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.4340 28.4137 -13.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0060 28.4818 -13.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2582 29.4247 -13.8831 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9520 29.3348 -13.4445 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8468 28.2135 -12.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6807 27.6953 -12.2561 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7762 26.4995 -11.5529 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9750 25.8172 -11.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0204 24.5479 -10.6797 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0439 23.7102 -10.3886 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5194 22.5925 -9.7131 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1633 22.8823 -9.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0816 22.1660 -8.8838 C 0 0 0 0 0 1 0 0 0 0 0 0 + 100.9053 24.0887 -10.1107 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1334 26.3668 -11.9377 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0774 27.6348 -12.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1440 29.4784 -13.8496 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5412 29.3410 -14.0577 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 25 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 25 2 0 0 0 0 + 14 15 1 0 0 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C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1803 28.7975 -13.6948 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5919 28.5772 -13.8234 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.0696 27.3740 -13.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.8281 27.2244 -13.3475 S 0 0 1 0 0 0 0 0 0 0 0 0 + 109.9599 25.7798 -13.1324 C 0 0 0 0 0 1 0 0 0 0 0 0 + 110.4489 28.4191 -14.1402 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2479 26.3683 -12.9024 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.8489 26.6289 -12.8120 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9995 27.3664 -12.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0184 26.1148 -11.8605 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7176 24.0914 -9.8791 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 24 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 22 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 22 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 21 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 20 1 0 0 0 0 + 17 18 1 6 0 0 0 + 19 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0 0 0 0 0 0 0 0 + 109.6351 27.3305 -13.0815 S 0 0 1 0 0 0 0 0 0 0 0 0 + 109.9001 25.9451 -13.0670 C 0 0 0 0 0 1 0 0 0 0 0 0 + 110.1879 28.6190 -13.8062 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1831 28.4563 -13.6425 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.7832 28.5540 -13.4692 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7376 26.7645 -12.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9484 25.4898 -11.4755 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5301 23.2419 -9.9035 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 2 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 24 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 22 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 22 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 6 0 0 0 + 19 17 2 0 0 0 0 + 20 21 1 0 0 0 0 + 20 16 2 0 0 0 0 + 21 13 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 6 2 0 0 0 0 + 24 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 27 0 0 1 0 0 0 0 0999 V2000 + 102.3722 20.3401 -8.5201 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.7174 21.6707 -9.1034 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.9066 22.1464 -8.9185 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9449 23.4632 -9.4453 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6916 23.6554 -10.0307 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.1755 24.7865 -10.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8456 25.0791 -10.7386 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3155 26.2625 -11.3634 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2491 27.0180 -11.9972 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0235 28.2061 -12.6103 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2046 28.6549 -13.0140 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2204 27.7427 -12.6668 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5886 27.9529 -12.9721 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0379 29.1391 -13.5404 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3917 29.3686 -13.7567 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.3179 28.4203 -13.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.0841 28.8329 -13.5057 S 0 0 1 0 0 0 0 0 0 0 0 0 + 109.6893 27.5241 -13.5350 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.3099 30.1758 -14.2190 O 0 0 0 0 0 0 0 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-9.6406 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.8464 23.9576 -10.2868 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.8064 25.2230 -11.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6263 25.9043 -11.2164 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5103 27.1188 -11.9276 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6604 27.5993 -12.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7572 28.7507 -13.0774 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0554 28.9033 -13.4039 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7937 27.7998 -12.9394 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2012 27.6901 -13.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9839 28.7178 -13.6206 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.3751 28.5807 -13.8250 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.0087 27.4052 -13.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.8067 27.3481 -13.4309 S 0 0 1 0 0 0 0 0 0 0 0 0 + 109.9447 25.7945 -13.5679 C 0 0 0 0 0 1 0 0 0 0 0 0 + 110.3019 28.6610 -14.1891 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2516 26.3337 -13.0356 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.8549 26.4866 -12.8247 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8989 26.9721 -12.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9446 25.6984 -11.6820 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3410 23.1445 -9.8869 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 1 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 1 0 0 0 + 5 24 1 0 0 0 0 + 5 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 22 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 22 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 21 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 20 1 0 0 0 0 + 17 18 1 6 0 0 0 + 19 17 2 0 0 0 0 + 20 21 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 6 2 0 0 0 0 + 24 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 27 0 0 0 0 0 0 0 0999 V2000 + 100.8197 20.7708 -8.6347 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.2970 22.0669 -9.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5120 22.2862 -9.1106 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8307 23.5547 -9.6188 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7363 24.0261 -10.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6690 25.2157 -11.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4773 25.8961 -11.2579 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3922 27.1307 -11.9410 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5550 27.5997 -12.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6740 28.7853 -13.0096 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9665 28.9162 -13.3498 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6971 27.7865 -12.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0926 27.6355 -13.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7054 26.3963 -12.9181 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.1138 26.2112 -13.1221 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.8706 27.2741 -13.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.6641 27.1592 -13.5860 S 0 0 1 0 0 0 0 0 0 0 0 0 + 109.8029 25.6494 -13.5908 C 0 0 0 0 0 1 0 0 0 0 0 0 + 110.2079 28.4733 -14.2688 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2624 28.4555 -13.8976 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.8757 28.6416 -13.6622 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7870 26.9626 -12.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8281 25.7140 -11.6279 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7064 23.2649 -9.7786 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 3 2 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 24 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 22 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 22 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 6 0 0 0 + 19 17 2 0 0 0 0 + 20 21 1 0 0 0 0 + 20 16 2 0 0 0 0 + 21 13 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 6 2 0 0 0 0 + 24 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 27 0 0 0 0 0 0 0 0999 V2000 + 103.9267 21.3741 -8.7809 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.0294 22.2919 -9.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2790 23.3607 -10.1667 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0719 23.9994 -10.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8731 25.2354 -10.9458 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6043 25.8475 -11.0633 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3917 27.0442 -11.7946 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5048 27.6074 -12.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5017 28.7619 -13.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7486 28.9873 -13.4001 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5990 27.9604 -12.9257 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0268 27.9477 -13.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6631 29.0801 -13.6518 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.0264 29.0864 -13.8871 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.7789 27.9297 -13.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.5839 27.9834 -13.6954 S 0 0 1 0 0 0 0 0 0 0 0 0 + 109.8673 29.3049 -13.6583 C 0 0 0 0 0 1 0 0 0 0 0 0 + 110.1743 26.6106 -13.1776 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1755 26.8648 -12.9470 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.7776 26.8527 -12.7300 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7687 27.0551 -12.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9457 25.8333 -11.5617 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1077 23.4080 -9.5116 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7215 22.1998 -9.1179 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 24 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 23 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 21 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 21 1 0 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3 0 0 0 0 0 0 + 101.6686 25.5549 -11.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5897 24.3501 -10.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6062 23.8427 -9.7295 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0783 22.6225 -9.2483 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3719 22.5514 -9.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3963 21.3365 -8.9881 S 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7500 23.6706 -10.2311 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8597 25.9498 -11.8168 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8975 27.2181 -12.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8667 26.5843 -12.8092 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.2700 26.3797 -12.8843 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 3 2 0 0 0 0 + 2 1 1 1 0 0 0 + 4 2 1 0 0 0 0 + 4 24 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 23 1 0 0 0 0 + 8 22 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 22 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 20 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 18 17 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 18 1 0 0 0 0 + 21 14 2 0 0 0 0 + 22 21 1 0 0 0 0 + 24 23 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 27 0 0 0 0 0 0 0 0999 V2000 + 109.8544 26.2878 -13.2902 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.5015 27.7455 -13.5100 S 0 0 1 0 0 0 0 0 0 0 0 0 + 109.9339 29.0487 -14.2344 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7091 27.6598 -13.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0304 26.4810 -13.0487 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.6426 26.5559 -12.7819 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.9309 27.7096 -13.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5143 27.7307 -12.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7056 28.7771 -13.3786 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4255 28.5886 -12.9913 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4053 27.4611 -12.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2763 26.9332 -11.7390 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4561 25.7219 -11.0154 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7054 25.0896 -10.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8417 23.8707 -10.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9477 23.1829 -9.4404 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6137 21.9729 -9.0415 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8632 22.2286 -9.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8277 21.6095 -8.6524 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0893 23.3971 -9.8850 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8008 25.6549 -11.5024 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6685 26.8911 -12.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6046 28.8099 -13.5883 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.0108 28.7722 -13.7811 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 4 1 0 0 0 0 + 2 1 1 6 0 0 0 + 3 2 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 22 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 22 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 20 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 18 17 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 18 1 0 0 0 0 + 21 14 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 7 2 0 0 0 0 + 24 23 1 0 0 0 0 + 24 4 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 27 0 0 0 0 0 0 0 0999 V2000 + 109.9330 25.6299 -13.3307 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.7399 27.0248 -13.6115 S 0 0 1 0 0 0 0 0 0 0 0 0 + 110.3774 28.4398 -14.0418 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0113 27.2339 -13.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1999 26.1708 -13.1166 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.8160 26.4106 -12.8436 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.2079 27.6390 -13.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7976 27.8064 -13.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0842 28.9436 -13.5237 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7887 28.8222 -13.2245 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6433 27.7054 -12.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4575 27.2874 -12.0474 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5129 26.0861 -11.3050 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6831 25.3928 -11.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7181 24.2341 -10.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7442 23.5290 -9.7722 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2907 22.3726 -9.1670 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0339 22.4476 -9.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3629 21.3961 -8.5411 N 0 0 0 0 0 1 0 0 0 0 0 0 + 100.5909 23.7728 -9.7120 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8685 25.7915 -11.6728 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8612 27.0299 -12.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0332 28.6672 -13.6394 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.4273 28.4671 -13.8136 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 4 1 0 0 0 0 + 2 1 1 6 0 0 0 + 3 2 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 22 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 22 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 20 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 17 2 0 0 0 0 + 18 19 1 0 0 0 0 + 20 18 1 0 0 0 0 + 21 14 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 7 2 0 0 0 0 + 24 23 1 0 0 0 0 + 24 4 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 27 0 0 1 0 0 0 0 0999 V2000 + 101.3962 21.1045 -8.6996 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.1152 22.2353 -9.3657 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.4631 22.2329 -9.4355 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7762 23.4268 -10.1198 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5672 24.0667 -10.4387 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.2791 25.3044 -11.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9869 25.8117 -11.1878 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6440 27.0236 -11.8769 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6960 27.6472 -12.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5970 28.8236 -13.1037 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7997 29.1028 -13.5980 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7320 28.1859 -13.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1594 28.3275 -13.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6972 29.5374 -13.8044 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.0568 29.6953 -13.9688 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.9234 28.6340 -13.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.7517 28.9393 -13.5313 S 0 0 2 0 0 0 0 0 0 0 0 0 + 109.9058 29.6495 -14.6664 C 0 0 0 0 0 1 0 0 0 0 0 0 + 110.4917 27.6433 -13.0557 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.4429 27.5336 -12.9656 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.0370 27.3208 -12.8442 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0082 27.2219 -12.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2941 25.9397 -11.8467 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6027 23.4136 -9.8286 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 1 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 1 0 0 0 + 5 4 1 0 0 0 0 + 5 24 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 22 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 22 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 21 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 20 1 0 0 0 0 + 17 18 1 6 0 0 0 + 17 19 2 0 0 0 0 + 20 21 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 6 2 0 0 0 0 + 24 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 27 0 0 1 0 0 0 0 0999 V2000 + 102.4743 20.0736 -8.6020 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.8675 21.4212 -9.0648 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.0666 21.8521 -8.8842 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.1002 23.2061 -9.3713 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8560 23.4107 -9.9604 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.3563 24.5695 -10.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0597 24.8735 -10.6151 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4937 26.0495 -11.2317 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3723 26.8379 -11.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0470 27.9847 -12.5716 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1675 28.4904 -13.0537 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2567 27.6748 -12.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5923 27.9921 -13.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9318 29.1955 -13.7012 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2226 29.5014 -14.0573 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.2635 28.6717 -13.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.8993 29.3042 -13.9769 S 0 0 1 0 0 0 0 0 0 0 0 0 + 109.7771 28.3778 -13.1955 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.9462 30.5117 -14.8651 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.9757 27.4456 -13.1281 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.6478 27.1435 -12.7089 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7303 26.6245 -11.9529 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2409 25.3914 -11.4220 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1025 22.4825 -9.5582 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 1 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 1 0 0 0 + 5 24 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 22 1 0 0 0 0 + 13 21 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 20 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 18 1 6 0 0 0 + 19 17 2 0 0 0 0 + 20 21 2 0 0 0 0 + 22 9 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 6 2 0 0 0 0 + 24 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 28 0 0 0 0 0 0 0 0999 V2000 + 109.8406 28.4569 -12.6666 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.6857 28.0461 -13.5543 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.7700 29.4852 -13.7346 S 0 0 1 0 0 0 0 0 0 0 0 0 + 108.9611 30.4458 -14.6957 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2357 28.6061 -13.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2653 29.4243 -13.9669 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.9584 29.1241 -13.7129 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5776 27.9582 -13.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2287 27.7338 -12.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1839 28.6311 -13.0279 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0537 28.1607 -12.5949 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3040 26.9894 -11.9645 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3707 26.2400 -11.3011 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8838 25.0049 -10.7306 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1867 24.6339 -10.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6667 23.4219 -10.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9484 23.0144 -9.6401 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7992 21.6775 -9.1704 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5573 21.4438 -9.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0078 20.1600 -8.5099 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.8173 22.5791 -9.6736 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1001 25.4662 -11.3913 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6519 26.6909 -11.9718 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5723 27.0039 -12.7910 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8905 27.2726 -13.2425 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 2 6 0 0 0 + 3 5 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 25 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 2 0 0 0 0 + 8 24 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 23 1 0 0 0 0 + 10 9 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 21 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 21 19 1 0 0 0 0 + 22 15 2 0 0 0 0 + 23 12 2 0 0 0 0 + 23 22 1 0 0 0 0 + 25 24 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 110.4449 26.2381 -13.2430 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.8463 27.3744 -13.6632 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.1756 28.5476 -13.8043 S 0 0 1 0 0 0 0 0 0 0 0 0 + 109.3661 29.9119 -14.4350 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.4512 28.2367 -13.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.9752 26.9614 -13.2240 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.6457 26.7918 -12.8130 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.7117 27.8381 -12.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3654 27.6592 -12.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3791 28.5964 -12.9973 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1839 28.1656 -12.6034 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3914 26.9912 -11.9645 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4096 26.2477 -11.3437 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8635 24.9885 -10.7691 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1707 24.5900 -10.7152 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6231 23.3674 -10.0513 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.8374 22.9460 -9.5430 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6453 21.5930 -9.0095 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.4740 21.3819 -9.0566 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.7342 20.1520 -8.4381 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.7116 22.5817 -9.6111 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1111 25.3897 -11.3815 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7399 26.6348 -11.9602 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1766 28.9958 -13.5814 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5578 29.1572 -13.8462 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 2 6 0 0 0 + 3 2 1 0 0 0 0 + 3 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 23 1 0 0 0 0 + 10 9 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 23 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 16 15 1 1 0 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-10.3580 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7032 22.9676 -9.8196 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5410 23.7018 -9.9872 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2518 23.2463 -9.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.2193 23.8944 -9.7008 F 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2700 21.9185 -9.1751 F 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0855 23.7171 -8.1427 F 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5468 24.9746 -10.6966 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7355 25.3950 -11.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1439 26.4742 -12.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2777 27.4343 -12.5954 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4552 28.5436 -13.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4702 29.1417 -13.0953 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6430 29.0734 -13.4834 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 8 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 6 1 6 0 0 0 + 11 23 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 20 1 0 0 0 0 + 18 17 1 0 0 0 0 + 21 16 2 0 0 0 0 + 22 13 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 26 2 0 0 0 0 + 25 24 1 0 0 0 0 + 27 5 1 0 0 0 0 + 27 25 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 30 0 0 0 0 0 0 0 0999 V2000 + 114.9913 30.2756 -16.3333 C 0 0 0 0 0 2 0 0 0 0 0 0 + 113.9836 29.6775 -16.0616 C 0 0 0 0 0 3 0 0 0 0 0 0 + 112.7988 29.9444 -15.6475 C 0 0 0 0 0 3 0 0 0 0 0 0 + 111.8458 29.1832 -14.9303 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.5655 29.6265 -14.7016 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.7575 28.6759 -13.9887 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.5289 29.1092 -13.8134 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.1416 30.3012 -13.9579 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6488 28.1246 -13.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0906 26.8239 -13.0565 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.2568 25.7635 -12.6896 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9517 26.1891 -12.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9258 25.4931 -11.7728 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7376 26.0979 -11.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0167 27.2936 -12.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4083 27.4159 -12.6999 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3090 28.4326 -13.1052 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1147 28.5244 -12.3882 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.8832 28.3558 -12.8719 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5668 29.2266 -13.6182 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0451 27.4282 -12.3492 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.2454 26.2550 -11.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0732 25.6920 -11.1003 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.0890 24.5661 -10.3088 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3089 23.9620 -10.0062 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4979 24.5301 -10.5059 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4744 25.5816 -11.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 9 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 17 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 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0 0 0 0 0 0 0 0 0 0 0 + 104.1603 27.0933 -12.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5536 27.1070 -12.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4990 28.0773 -13.0195 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3344 28.2374 -12.6622 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0999 28.2745 -12.9145 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8722 29.1930 -13.6123 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2065 27.4441 -12.3287 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3151 26.2520 -11.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0966 25.8052 -11.0868 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.0579 24.6345 -10.2931 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1965 23.9757 -9.9712 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4023 24.4149 -10.5331 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4882 25.5012 -11.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 7 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 15 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 25 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 14 10 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 13 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 19 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 25 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 23 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 30 0 0 1 0 0 0 0 0999 V2000 + 101.9800 24.1137 -10.4415 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1879 24.4516 -10.8637 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9346 25.2170 -11.9321 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5109 26.2431 -12.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8600 26.3702 -12.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0191 27.5221 -12.9539 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7695 28.1238 -13.0318 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8860 29.2096 -13.5301 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.1498 29.4284 -14.3833 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.1717 28.7205 -14.2880 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0075 29.7026 -15.7363 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7219 27.7404 -13.1729 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6934 27.2853 -12.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8744 25.5860 -11.9445 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1411 25.6673 -12.3500 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.3619 24.9781 -11.4573 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.1036 23.8696 -10.7187 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7822 23.6854 -10.6117 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7154 24.5134 -10.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3910 24.1756 -10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4062 23.5483 -9.0435 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9074 22.1379 -9.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8764 21.1162 -9.7396 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.3052 19.8048 -9.7178 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1462 19.4195 -9.3792 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5195 20.1652 -9.2016 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7695 21.5679 -9.0226 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 20 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 14 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 13 2 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 1 0 0 0 + 10 12 1 0 0 0 0 + 11 9 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 4 1 0 0 0 0 + 14 19 2 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 21 1 0 0 0 0 + 22 27 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 25 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 24 0 0 1 0 0 0 0 0999 V2000 + 104.0777 29.5396 -14.0872 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8469 28.5755 -13.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9523 27.9745 -13.2311 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.2091 26.6240 -12.8748 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3110 25.7730 -12.3019 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.0142 24.6423 -12.0093 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2697 24.6908 -12.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2748 23.7284 -12.5374 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.5342 24.1231 -12.8352 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.7459 25.4090 -13.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.5253 25.9086 -13.5565 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7166 26.3774 -13.3410 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4396 25.9847 -12.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9295 25.9707 -11.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2713 24.9862 -11.2490 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9857 25.1375 -10.7716 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2383 26.2161 -11.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.9679 26.2705 -10.7422 O 0 0 0 0 0 1 0 0 0 0 0 0 + 100.8170 27.1733 -12.1108 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1900 27.1051 -12.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6595 28.2176 -13.0910 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 21 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 1 0 0 0 + 5 6 1 0 0 0 0 + 5 14 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 10 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 4 2 0 0 0 0 + 13 7 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 16 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 17 2 0 0 0 0 + 20 19 1 0 0 0 0 + 20 14 2 0 0 0 0 + 21 20 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 25 0 0 0 0 0 0 0 0999 V2000 + 108.8876 26.0223 -13.0009 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.6171 27.3634 -13.4559 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3117 27.7163 -13.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.9510 28.9442 -13.7910 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.6099 29.2664 -13.8788 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.6343 28.4238 -13.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9691 27.2018 -12.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3165 26.8867 -12.7554 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0320 26.3092 -12.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3081 25.0532 -11.7155 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2832 24.5324 -10.9809 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1624 23.3029 -10.2916 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9372 22.9696 -9.7894 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8614 23.7880 -9.9758 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.1250 23.3558 -9.3464 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9576 25.0199 -10.6680 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2261 25.3935 -11.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6840 26.4531 -11.9165 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8879 27.5791 -12.2724 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1176 28.5322 -13.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1418 29.1188 -13.2410 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3230 28.9272 -13.5248 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 8 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 9 1 0 0 0 0 + 9 18 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 14 2 0 0 0 0 + 17 11 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 6 1 0 0 0 0 + 22 20 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 107.3920 31.0821 -15.6020 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.8706 30.3791 -14.7212 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0270 29.5527 -14.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6136 28.5551 -13.2885 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8252 27.5847 -12.7520 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.4048 27.6572 -12.8186 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8394 28.7368 -13.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6500 29.6539 -14.0689 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4620 28.9897 -13.5832 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3264 28.3764 -13.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2447 28.8520 -13.0457 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3206 27.2646 -12.5780 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.3062 26.4519 -12.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6338 26.6255 -12.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2094 25.5724 -11.5226 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2933 24.8340 -10.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4826 23.6666 -10.0961 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3056 22.9897 -9.6702 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0432 23.4862 -9.9676 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8617 22.7517 -9.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.7318 23.2024 -9.9539 F 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4795 23.1672 -8.2468 F 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0898 21.4535 -9.3629 F 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9090 24.7161 -10.7044 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0305 25.3356 -11.1807 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 5 1 0 0 0 0 + 6 14 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 3 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 25 1 0 0 0 0 + 14 13 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 23 1 0 0 0 0 + 20 22 1 0 0 0 0 + 21 20 1 0 0 0 0 + 24 19 2 0 0 0 0 + 25 16 1 0 0 0 0 + 25 24 1 6 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 25 0 0 0 0 0 0 0 0999 V2000 + 109.3730 29.5777 -13.4822 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.9037 28.1642 -12.9418 S 0 0 2 0 0 0 0 0 0 0 0 0 + 111.1517 27.5510 -13.1007 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.4356 27.2113 -13.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.6310 25.8820 -12.7868 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5956 25.0793 -12.2938 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3247 25.6433 -12.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1175 25.1072 -11.9048 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.1198 25.9887 -12.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6602 27.0863 -12.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0378 26.8655 -12.8493 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1404 27.6743 -13.2349 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9761 28.3968 -12.7861 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7620 28.4363 -13.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6474 29.2958 -14.0614 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7510 27.7441 -12.7583 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.7168 26.6318 -11.9244 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4247 26.3218 -11.4741 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2236 25.1985 -10.6458 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2547 24.3539 -10.3352 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4781 24.5855 -10.9245 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7945 25.7602 -11.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 3 2 2 0 0 0 0 + 4 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 22 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 11 7 2 0 0 0 0 + 12 4 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 10 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 16 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 22 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 21 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 24 0 0 1 0 0 0 0 0999 V2000 + 100.2377 23.2122 -9.4237 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.7153 22.2176 -9.1787 S 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8493 23.3302 -9.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2027 22.9123 -9.9407 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.1153 23.5480 -10.7255 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.7365 24.7509 -11.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4261 25.5440 -12.2089 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7227 26.6628 -12.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4654 26.4344 -12.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4896 25.2881 -11.2486 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.5022 24.5615 -10.5445 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3160 27.1041 -12.5219 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1714 28.2729 -12.9545 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0833 28.6082 -12.7693 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1454 29.0083 -13.5425 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5304 28.8492 -13.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1892 29.9170 -14.2492 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5095 29.8492 -14.6058 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.2311 28.7260 -14.3636 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5804 27.6562 -13.7973 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.2550 27.7321 -13.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 10 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 6 0 0 0 + 11 3 2 0 0 0 0 + 12 9 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 12 1 0 0 0 0 + 15 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 21 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 19 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 8 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 26 0 0 1 0 0 0 0 0999 V2000 + 101.5646 20.1427 -8.5960 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.5557 21.0919 -9.0173 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9519 22.1847 -9.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7668 22.5298 -9.2817 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8835 23.2050 -9.9793 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2483 22.9582 -9.8487 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.2162 23.8550 -10.3491 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.7149 24.9697 -11.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3769 25.8431 -11.8499 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5617 26.8027 -12.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3266 26.4057 -11.9365 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4001 25.2754 -11.0884 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.4474 24.4134 -10.5025 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1596 27.2286 -12.0373 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.8765 28.1067 -12.8462 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7365 28.3104 -12.6958 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7781 28.8888 -13.4841 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.1874 28.9026 -13.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7280 29.9406 -14.2772 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.0588 30.0520 -14.4979 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9164 29.1539 -14.0081 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3684 28.1252 -13.2326 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.0242 27.9546 -13.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 2 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 3 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 8 1 0 0 0 0 + 12 13 1 6 0 0 0 + 13 5 2 0 0 0 0 + 14 11 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 14 1 0 0 0 0 + 17 15 1 0 0 0 0 + 18 17 1 0 0 0 0 + 18 23 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 19 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 10 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 25 0 0 1 0 0 0 0 0999 V2000 + 100.9979 28.6190 -12.8510 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1230 28.3244 -12.9665 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2505 27.2576 -12.3956 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3154 26.4480 -12.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6379 26.7923 -12.2033 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.3191 25.7277 -11.7298 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5474 24.8796 -11.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9232 23.7093 -10.3475 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8650 22.9225 -9.8546 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5348 23.3449 -9.9818 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5222 22.4429 -9.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6963 21.3747 -8.8894 O 0 0 0 0 0 1 0 0 0 0 0 0 + 100.3938 23.0070 -9.4647 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1967 24.5454 -10.6715 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2298 25.3278 -11.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2472 27.9198 -12.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6319 27.9631 -12.9098 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.3039 28.9480 -13.6413 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5645 30.0018 -14.0963 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.2128 29.9717 -13.9879 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5217 28.9683 -13.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1377 29.0301 -13.5036 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 15 1 0 0 0 0 + 5 16 1 6 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 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24.7446 -13.3758 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.8652 25.4012 -12.3253 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5728 25.6839 -11.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6635 28.0238 -12.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9709 29.0013 -13.3361 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4330 27.6282 -12.2832 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.4858 26.4644 -11.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.6077 25.8546 -10.9595 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 7 16 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 15 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 3 2 0 0 0 0 + 17 19 1 0 0 0 0 + 17 6 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 5 1 0 0 0 0 + 20 21 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 25 0 0 0 0 0 0 0 0999 V2000 + 109.0531 23.6267 -12.2774 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.2895 24.7050 -12.7455 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.9756 24.5676 -12.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5888 23.7506 -11.6590 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2188 25.7657 -12.8332 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8439 26.6606 -13.6874 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2176 27.9440 -13.9058 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.8735 28.1248 -13.5494 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1955 27.1113 -12.8698 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8595 27.2444 -12.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2126 26.3756 -11.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9214 25.4243 -11.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3166 24.7564 -9.8058 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0114 23.2653 -10.1408 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2231 23.0762 -11.4072 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.2341 22.4661 -9.9979 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.2300 25.1776 -11.5377 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.8879 25.9885 -12.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8097 26.7468 -11.7027 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9750 26.2226 -10.9849 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6979 27.8619 -12.3926 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.8667 28.2865 -12.9451 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0556 29.2289 -13.6146 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 3 1 0 0 0 0 + 5 18 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 18 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 19 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 17 12 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 20 2 0 0 0 0 + 21 19 1 0 0 0 0 + 22 10 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 25 0 0 0 0 0 0 0 0999 V2000 + 101.6580 22.0591 -9.5928 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.2949 23.3633 -10.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1323 24.0664 -10.2497 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2609 25.2827 -10.9585 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5970 25.5061 -11.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0418 26.7011 -12.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1950 27.7065 -12.5113 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7744 28.7410 -13.1670 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1053 28.8216 -13.3698 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8640 27.8940 -12.9197 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2565 28.1407 -12.7595 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0424 29.0859 -13.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3620 29.2316 -12.9976 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.3001 29.9209 -13.7541 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.8505 30.5780 -14.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.8840 31.8266 -15.6129 S 0 0 0 0 0 0 0 0 0 0 0 0 + 109.2697 31.3646 -16.7374 N 0 0 0 0 0 1 0 0 0 0 0 0 + 110.1591 31.6406 -15.0473 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.9349 32.7135 -16.5107 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5504 30.4018 -15.3680 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.6107 29.8327 -14.4940 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3581 26.7513 -12.3330 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5443 24.1641 -11.0727 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 23 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 10 22 2 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 18 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 19 16 2 0 0 0 0 + 20 15 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 12 2 0 0 0 0 + 22 6 1 0 0 0 0 + 23 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 30 0 0 0 0 0 0 0 0999 V2000 + 109.5640 31.4219 -17.0817 N 0 0 0 0 0 1 0 0 0 0 0 0 + 109.0461 31.9592 -15.9993 S 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0779 32.7424 -16.8278 O 0 0 0 0 0 0 0 0 0 0 0 0 + 110.2710 32.0014 -15.3803 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0553 30.8504 -15.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.5284 30.3920 -13.8351 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.6351 29.6722 -13.0730 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2263 29.5518 -13.4025 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4581 28.7127 -12.6565 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.1860 28.1266 -12.9542 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4230 28.9272 -13.4237 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0919 28.7581 -13.2613 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6046 27.6981 -12.4944 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4845 26.8049 -12.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1113 25.5662 -11.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0485 24.5514 -11.0912 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7323 23.3530 -10.4398 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4911 23.0843 -10.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0881 21.8645 -9.5540 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.7492 21.7610 -8.9807 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.9204 22.7627 -8.9999 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.2420 23.9599 -9.6785 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5089 24.1108 -10.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8381 25.2907 -10.9606 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7938 26.9940 -12.2946 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8523 30.0143 -14.5987 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8183 30.5644 -15.4881 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 4 2 0 0 0 0 + 2 5 1 0 0 0 0 + 3 2 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 25 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 24 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 18 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 14 1 0 0 0 0 + 26 8 2 0 0 0 0 + 27 5 2 0 0 0 0 + 27 26 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 26 0 0 0 0 0 0 0 0999 V2000 + 101.2248 22.2948 -9.5036 C 0 0 0 0 0 1 0 0 0 0 0 0 + 100.9268 23.6237 -10.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8469 24.4492 -10.1813 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.1033 25.6173 -10.8968 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4612 25.7016 -11.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0170 26.8701 -12.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2487 27.8848 -12.5575 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9225 28.8134 -13.2363 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2710 28.8434 -13.3240 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9492 27.8160 -12.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3157 27.8296 -13.0240 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8904 26.4436 -12.7412 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.2302 28.7027 -13.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7998 29.7977 -14.2232 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.7394 30.5893 -14.9365 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.0940 30.3260 -14.8469 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.2072 31.4736 -15.6361 S 0 0 0 0 0 0 0 0 0 0 0 0 + 109.5266 32.4673 -14.2742 N 0 0 0 0 0 1 0 0 0 0 0 0 + 108.4715 32.2227 -16.5571 O 0 0 0 0 0 0 0 0 0 0 0 0 + 110.3547 30.6664 -16.0055 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.5616 29.1761 -14.2516 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.6278 28.4153 -13.5235 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3487 26.7934 -12.2518 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2748 24.3217 -10.9272 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 24 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 23 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 22 1 0 0 0 0 + 13 11 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 16 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 21 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 17 2 0 0 0 0 + 20 17 2 0 0 0 0 + 21 22 2 0 0 0 0 + 23 6 2 0 0 0 0 + 24 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 33 38 0 0 1 0 0 0 0 0999 V2000 + 109.6278 21.0905 -12.6650 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.8480 22.1703 -12.5881 N 0 0 1 0 0 0 0 0 0 0 0 0 + 109.8422 23.4393 -13.2020 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.9321 24.0927 -13.8679 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6363 23.8213 -13.4362 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6882 24.7663 -13.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4746 25.0400 -13.5288 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8592 25.9978 -12.8673 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.6644 26.5786 -13.1571 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.6246 26.5924 -12.4752 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.2099 25.5814 -11.6621 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.8987 24.5704 -10.8955 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1206 23.5605 -10.3989 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.1356 24.0817 -10.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0448 23.4687 -9.6664 C 0 0 0 0 0 2 0 0 0 0 0 0 + 98.9333 23.8258 -9.8356 C 0 0 0 0 0 2 0 0 0 0 0 0 + 98.8691 24.6521 -10.9336 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.9308 25.5942 -11.3907 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0738 25.2500 -11.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8555 27.7763 -12.9169 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8859 27.9864 -12.6083 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4869 28.3713 -13.8640 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4996 27.8726 -14.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0835 28.0652 -15.0937 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6237 26.7434 -11.9924 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2231 27.3465 -10.9606 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7760 28.9350 -12.5552 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.7172 29.2008 -12.5110 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2740 27.9682 -11.9416 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9019 26.6125 -11.7769 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.3652 25.6888 -12.8436 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6024 22.7351 -12.7259 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.6519 21.9234 -12.3353 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 33 1 0 0 0 0 + 2 3 1 6 0 0 0 + 2 33 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 32 1 0 0 0 0 + 6 31 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 6 0 0 0 + 8 25 1 0 0 0 0 + 9 23 1 1 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 20 1 6 0 0 0 + 10 11 1 0 0 0 0 + 11 19 1 0 0 0 0 + 11 12 1 1 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 14 2 0 0 0 0 + 20 21 2 0 0 0 0 + 22 20 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 30 1 0 0 0 0 + 25 26 2 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 1 0 0 0 0 + 30 29 1 6 0 0 0 + 31 30 1 0 0 0 0 + 33 32 1 6 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 12 12 0 0 1 0 0 0 0 0999 V2000 + 104.6536 23.6939 -11.7536 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5972 24.4250 -10.9708 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7369 24.0718 -9.7082 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7647 22.9445 -9.2747 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5295 25.2948 -11.3241 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.0739 26.3490 -10.3925 S 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9394 27.3667 -11.6957 C 0 0 2 0 0 3 0 0 0 0 0 0 + 100.1174 28.2710 -12.0415 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5340 26.6788 -12.3945 C 0 0 2 0 0 3 0 0 0 0 0 0 + 101.9173 27.3988 -13.6390 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0184 25.4699 -12.1328 C 0 0 2 0 0 3 0 0 0 0 0 0 + 101.9365 23.8033 -12.3449 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 2 1 1 0 0 0 + 5 6 1 0 0 0 0 + 7 8 1 6 0 0 0 + 7 6 1 0 0 0 0 + 9 10 1 6 0 0 0 + 9 11 1 0 0 0 0 + 9 7 1 0 0 0 0 + 11 12 1 1 0 0 0 + 11 5 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 11 11 0 0 0 0 0 0 0 0999 V2000 + 100.5982 24.5058 -9.7132 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7467 24.6062 -10.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7977 23.7487 -9.6416 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4520 22.7704 -10.0230 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1600 25.6239 -11.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3341 25.8099 -11.7877 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3518 26.8844 -12.6686 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7520 27.2906 -13.5647 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0886 27.5647 -12.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7977 28.8902 -13.5715 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0077 26.8269 -11.6360 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 2 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 9 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 11 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 5 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 105.3891 29.6220 -14.5749 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.0778 29.3972 -14.2025 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7807 28.3554 -13.4363 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4961 28.2535 -13.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6139 29.0226 -13.4223 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2306 27.0667 -12.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4847 25.9942 -11.9725 S 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5876 24.9935 -11.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3589 23.5204 -10.4967 S 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1368 22.9857 -9.7028 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5843 21.6096 -9.1826 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.1154 23.5736 -9.6737 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3282 25.6023 -10.9783 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0915 26.6983 -11.7855 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9366 27.2669 -11.8827 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 14 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 13 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 12 2 0 0 0 0 + 10 11 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 10 10 0 0 0 0 0 0 0 0999 V2000 + 101.2662 25.1435 -11.9493 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6844 26.1909 -11.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7179 27.1792 -11.4519 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.0147 28.3338 -12.3614 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0177 26.5983 -12.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4378 27.7990 -12.5739 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0843 27.7771 -12.6746 S 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1625 26.3163 -12.9234 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0981 25.9034 -12.6394 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0377 24.2567 -12.8957 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 2 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 5 2 0 0 0 0 + 10 9 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 12 12 0 0 0 0 0 0 0 0999 V2000 + 101.5675 24.8377 -11.7526 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8169 26.0126 -11.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7680 26.9559 -11.6211 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.4206 27.1595 -9.9725 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0870 26.5045 -12.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3592 27.6547 -13.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0841 28.9253 -13.6674 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9956 27.8559 -13.5052 S 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3515 26.3136 -12.9239 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8936 25.4882 -13.2589 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2618 25.6679 -12.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2728 23.9506 -12.2112 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 2 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 11 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 5 1 0 0 0 0 + 11 12 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 12 12 0 0 1 0 0 0 0 0999 V2000 + 105.1660 24.8823 -12.5115 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6022 25.9709 -12.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2767 27.0467 -13.2438 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0585 27.4090 -13.4657 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3210 26.2469 -12.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8305 25.4115 -11.4055 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.1232 23.4578 -11.7665 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2135 25.6603 -10.9837 S 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2699 27.0959 -11.8786 C 0 0 2 0 0 3 0 0 0 0 0 0 + 99.6521 28.2083 -12.0289 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4132 27.2624 -12.5792 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6991 28.5172 -13.8731 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 5 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 8 1 0 0 0 0 + 9 10 1 6 0 0 0 + 9 8 1 0 0 0 0 + 11 5 2 0 0 0 0 + 11 9 1 0 0 0 0 + 12 11 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 10 10 0 0 0 0 0 0 0 0999 V2000 + 100.9974 24.0174 -9.3021 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8331 24.4449 -10.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1825 23.9285 -9.9189 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5391 22.7198 -11.0573 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7284 25.6222 -10.9661 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5869 26.2647 -11.7374 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0295 27.3842 -12.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7853 28.5790 -13.5794 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7426 27.6097 -11.9744 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2265 26.4696 -10.8917 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 2 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 9 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 9 9 0 0 0 0 0 0 0 0999 V2000 + 101.3059 24.6871 -10.4097 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6652 25.5557 -11.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7077 26.5455 -11.1469 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.2090 27.5747 -12.1699 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9430 25.8127 -11.7426 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5177 26.8562 -12.2737 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.8355 26.7085 -12.5830 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.3190 25.5317 -12.2106 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0731 24.4873 -11.6503 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 2 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 13 13 0 0 0 0 0 0 0 0999 V2000 + 100.9952 28.8558 -13.4752 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9822 28.2990 -13.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3030 28.8676 -13.1953 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3083 28.3626 -14.1661 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8545 27.1365 -12.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7347 26.8535 -11.5424 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8326 25.4647 -10.5595 S 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4273 25.2746 -10.9678 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2167 24.2556 -10.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7370 23.3674 -9.5573 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7040 24.4409 -10.3359 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4878 23.8665 -11.4312 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8644 26.2488 -11.8167 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 5 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 13 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 9 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 8 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 14 14 0 0 0 0 0 0 0 0999 V2000 + 105.8749 24.4778 -12.1890 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.7714 25.3944 -12.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2913 24.9441 -11.4183 S 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4763 26.2288 -11.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0936 26.4997 -11.7254 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4280 25.7769 -10.9132 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4597 27.5822 -12.3235 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.3490 28.9021 -12.4115 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3584 27.0389 -12.6550 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.6230 26.5069 -12.9035 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6437 27.2194 -13.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7922 26.7964 -13.7683 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4170 28.5874 -14.1255 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7289 29.0392 -15.3577 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 4 2 0 0 0 0 + 10 9 1 0 0 0 0 + 10 2 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 11 1 0 0 0 0 + 14 13 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 10 10 0 0 1 0 0 0 0 0999 V2000 + 104.2827 26.7304 -14.2585 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.2091 26.3365 -12.9555 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0783 25.4893 -12.1695 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5521 25.1088 -10.9823 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2459 26.3780 -10.6770 S 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0460 26.5080 -12.2645 C 0 0 2 0 0 3 0 0 0 0 0 0 + 101.7100 26.7731 -12.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4239 26.5464 -13.7430 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7549 27.3635 -11.7940 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.6305 29.0446 -11.9802 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 6 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 5 1 0 0 0 0 + 7 9 1 0 0 0 0 + 8 7 2 0 0 0 0 + 10 9 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 14 14 0 0 1 0 0 0 0 0999 V2000 + 100.5109 26.8561 -11.6553 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.9683 26.4203 -11.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5725 25.2979 -11.1367 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.3219 24.6730 -9.8571 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.2263 23.7238 -9.8697 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1807 24.2375 -9.5792 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7275 22.1022 -9.9075 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7860 24.9960 -11.6738 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.2835 26.0923 -12.7600 S 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8357 27.0430 -12.5653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5690 28.2820 -13.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5622 28.8472 -13.3920 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7384 28.8135 -14.0447 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6804 29.2434 -14.5990 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 1 0 0 0 + 5 4 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 5 1 0 0 0 0 + 8 3 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 2 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 11 1 0 0 0 0 + 14 13 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 10 10 0 0 0 0 0 0 0 0999 V2000 + 100.4881 25.3069 -11.2853 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7168 25.0764 -11.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1002 24.0167 -10.1416 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2097 24.6611 -8.6298 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7072 25.9446 -11.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9705 25.5478 -11.7556 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.7001 26.2309 -12.6121 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9011 27.3200 -13.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6604 28.4631 -14.1333 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2962 27.2627 -12.7584 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 2 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 5 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 10 10 0 0 0 0 0 0 0 0999 V2000 + 101.4231 23.7310 -9.3098 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2438 24.1528 -10.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6579 23.6311 -9.9067 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0289 22.4042 -10.9621 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1561 25.2967 -11.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1001 25.8513 -11.7764 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7068 26.9796 -12.4004 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3768 27.3032 -12.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5104 28.8238 -12.5977 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6878 26.2045 -10.9411 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 2 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 10 1 0 0 0 0 + 9 8 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 11 11 0 0 0 0 0 0 0 0999 V2000 + 102.0179 23.2556 -9.3931 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7406 23.7993 -10.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2267 23.4533 -10.0363 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7372 22.4763 -11.2318 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5377 25.0114 -10.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2523 25.6364 -11.8986 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6967 26.8194 -12.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5938 27.9046 -13.5651 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4414 26.9910 -11.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2473 28.3496 -12.3298 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0335 25.7972 -10.7184 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 2 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 7 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 11 1 0 0 0 0 + 10 9 1 0 0 0 0 +M END +$$$$ + 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-9.0022 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.7470 23.5511 -10.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6204 22.6629 -11.1587 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6254 24.9197 -10.7640 C 0 0 2 0 0 3 0 0 0 0 0 0 + 100.8611 25.8374 -10.0012 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0344 27.2080 -10.7994 S 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8149 26.8459 -12.0538 C 0 0 2 0 0 3 0 0 0 0 0 0 + 101.4532 27.9918 -12.9702 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4637 28.0862 -13.4871 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5391 28.8739 -13.1172 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7763 28.6906 -14.0891 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5641 25.5279 -12.0431 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 2 1 6 0 0 0 + 4 5 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 1 0 0 0 + 7 12 1 0 0 0 0 + 7 6 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 8 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 4 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 11 9 0 0 0 0 0 0 0 0999 V2000 + 101.0500 25.7154 -11.6732 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8738 26.0527 -11.8378 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.6913 25.9438 -11.6316 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.6414 26.9962 -11.1512 Cl 0 0 0 0 0 15 0 0 0 0 0 0 + 102.9973 26.8418 -12.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2791 26.1191 -12.5164 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.1892 26.7256 -13.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5230 26.0158 -13.6408 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4452 28.1565 -13.7406 S 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9831 27.8771 -13.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9868 28.4759 -12.8924 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 2 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 5 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 11 11 0 0 1 0 0 0 0 0999 V2000 + 105.3820 25.0526 -12.8683 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7073 24.9963 -11.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2840 24.4624 -10.5589 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5116 25.7403 -9.9065 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4899 25.7950 -11.7949 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.3658 25.2116 -10.5825 S 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0424 26.1129 -11.2155 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.5638 26.9947 -12.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4730 28.4009 -12.7364 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8584 26.7338 -12.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8198 27.7305 -13.8477 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 2 1 6 0 0 0 + 5 6 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 8 2 0 0 0 0 + 10 5 1 0 0 0 0 + 11 10 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 11 11 0 0 0 0 0 0 0 0999 V2000 + 103.7697 23.2471 -10.5754 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1104 24.1603 -11.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6174 24.3659 -11.4032 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3731 23.8348 -12.8629 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3775 25.3271 -11.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6429 26.3855 -12.4462 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6060 27.3108 -12.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5944 28.7879 -13.7294 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5132 26.8916 -11.8955 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8358 27.7348 -11.8053 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7930 25.4539 -11.0339 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 2 1 0 0 0 0 + 5 11 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 7 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 11 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 10 10 0 0 1 0 0 0 0 0999 V2000 + 100.3468 27.4232 -12.3509 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4943 27.3574 -12.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2294 28.3240 -13.4203 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7037 29.4469 -12.4555 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3864 26.3111 -12.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6172 25.9959 -12.4398 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1138 24.8003 -11.9753 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2361 24.1827 -11.1883 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.6904 22.6222 -10.2736 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8593 25.2082 -10.9186 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 5 1 0 0 0 0 + 3 2 1 0 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S 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5372 26.5170 -11.7695 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3450 26.3594 -11.3009 N 0 0 0 0 0 2 0 0 0 0 0 0 + 99.5425 27.3882 -11.6591 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2749 28.2084 -12.2779 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5380 27.7465 -12.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5384 28.3975 -12.8428 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9556 27.8674 -13.7619 C 0 0 1 0 0 0 0 0 0 0 0 0 + 105.8441 26.7810 -14.3824 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1168 27.5363 -15.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1912 27.6417 -17.0478 N 0 0 0 0 0 1 0 0 0 0 0 0 + 106.6969 27.9248 -16.3036 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2337 28.7846 -15.3830 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8822 28.9069 -13.9387 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1 2 3 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 1 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 18 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 17 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 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99.0476 22.2825 -8.8453 N 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8397 22.5559 -9.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4227 21.9305 -9.7628 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3668 23.8652 -10.3019 C 0 0 1 0 0 3 0 0 0 0 0 0 + 100.6349 24.4613 -9.3685 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.9562 25.7587 -10.0957 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1995 26.1826 -9.5126 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.5305 25.6638 -11.1416 C 0 0 2 0 0 3 0 0 0 0 0 0 + 101.1097 24.4021 -11.2433 C 0 0 2 0 0 3 0 0 0 0 0 0 + 100.7863 24.2815 -12.3948 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.9842 25.0436 -13.2778 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9617 25.8842 -12.8852 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.9194 26.3817 -13.5777 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3971 27.4862 -13.4628 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5337 28.3906 -12.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6313 29.5066 -13.0117 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.8687 29.9983 -13.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3539 29.5517 -12.5648 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5998 30.0386 -13.3225 C 0 0 0 0 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-14.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0477 29.6110 -15.2823 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9607 28.4092 -14.1127 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8845 28.0534 -13.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0061 28.7075 -13.7042 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9417 28.1164 -12.9348 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3910 26.9477 -12.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6098 26.9832 -12.8706 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0017 25.8065 -12.2727 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8168 25.1159 -11.5298 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6727 23.9526 -10.8697 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1689 23.4904 -10.8463 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4376 23.4692 -10.2129 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6681 22.9838 -9.7861 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.8511 21.3997 -8.9507 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.4344 20.5663 -9.0923 N 0 0 0 0 0 1 0 0 0 0 0 0 + 101.8138 19.0454 -8.3463 C 0 0 0 0 0 15 0 0 0 0 0 0 + 101.2764 21.4969 -9.5118 C 0 0 0 0 0 1 0 0 0 0 0 0 + 100.7122 22.7445 -10.0440 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.8157 25.8310 -11.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5059 25.9187 -11.7322 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.2582 25.8267 -10.9574 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 1 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 7 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 12 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 24 2 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 22 19 1 0 0 0 0 + 23 18 1 0 0 0 0 + 24 14 1 0 0 0 0 + 24 26 1 0 0 0 0 + 25 26 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 34 0 0 1 0 0 0 0 0999 V2000 + 105.1252 21.9092 -12.1395 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.0958 22.5638 -10.7962 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4206 23.8822 -10.4564 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.1060 24.1398 -9.1847 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1857 23.1301 -8.7652 O 0 0 0 0 0 1 0 0 0 0 0 0 + 105.0194 24.6066 -11.4913 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4205 25.7397 -12.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1418 26.6983 -12.5805 N 0 0 0 0 0 4 0 0 0 0 0 0 + 104.5968 27.8918 -13.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3777 28.9358 -13.5065 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6863 28.9764 -13.9177 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6018 27.9595 -13.5310 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.9507 27.9341 -13.9721 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.3879 28.9436 -14.8164 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.5316 30.0364 -15.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.1092 31.0388 -15.9686 C 0 0 1 0 0 3 0 0 0 0 0 0 + 110.4206 31.0196 -16.4952 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.9510 31.9984 -17.1861 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.1504 32.9921 -17.4327 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.7005 32.8996 -17.2361 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.1695 31.8775 -16.5319 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2088 30.0114 -14.6426 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2308 28.0375 -12.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3436 28.9939 -13.2527 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1867 28.5367 -12.8715 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2897 27.3827 -12.2426 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2272 26.6111 -11.6200 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.1523 25.1850 -11.9227 C 0 0 0 0 0 1 0 0 0 0 0 0 + 100.0573 25.5961 -11.2769 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5772 26.9955 -12.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1547 25.8702 -11.7434 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 1 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 3 1 0 0 0 0 + 7 31 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 23 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 15 22 1 0 0 0 0 + 16 15 1 6 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 16 1 0 0 0 0 + 22 11 2 0 0 0 0 + 23 30 2 0 0 0 0 + 24 23 1 0 0 0 0 + 24 25 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 29 1 0 0 0 0 + 28 29 1 0 0 0 0 + 30 26 1 0 0 0 0 + 30 31 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 108.9422 29.4804 -15.3389 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.6262 28.9570 -14.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.9822 27.6262 -13.8056 O 0 0 0 0 0 1 0 0 0 0 0 0 + 107.7404 29.4837 -13.3811 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3831 29.6471 -13.8673 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4034 28.4957 -13.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7284 27.4364 -13.1255 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1427 29.0393 -13.5561 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0003 28.4541 -13.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8606 29.1351 -13.4394 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9233 28.4000 -12.8557 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3799 27.2659 -12.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7067 26.2916 -11.5359 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4840 25.2278 -11.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8250 23.9510 -10.1501 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8181 25.1033 -11.4269 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4443 26.0891 -12.1693 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7535 27.2472 -12.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 18 1 0 0 0 0 + 10 9 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 16 14 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 12 2 0 0 0 0 + 18 17 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 16 17 0 0 0 0 0 0 0 0999 V2000 + 108.6686 30.2510 -14.5009 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.7711 29.2193 -13.9660 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3853 29.6752 -13.9781 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4170 28.6015 -13.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7154 27.5216 -13.2230 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1284 29.1647 -13.6049 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9522 28.6097 -13.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8194 29.2962 -13.4271 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8768 28.5583 -12.8363 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3275 27.4170 -12.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6438 26.4025 -11.6158 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4246 25.3252 -11.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7964 24.0806 -10.2270 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7596 25.2228 -11.5243 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3986 26.2312 -12.2327 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7107 27.4070 -12.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 16 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 14 12 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 10 2 0 0 0 0 + 16 15 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 25 0 0 0 0 0 0 0 0999 V2000 + 109.1102 30.5792 -15.0925 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.2223 29.7044 -14.2979 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8153 30.1043 -14.3202 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8880 29.0421 -13.8019 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2274 27.9072 -13.4605 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5951 29.5196 -13.9118 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4290 28.9326 -13.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2534 29.5544 -13.7621 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3088 28.7683 -13.1158 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.8426 27.6811 -12.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2422 26.7056 -11.7922 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9981 25.6262 -11.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4075 24.5097 -10.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0345 24.6012 -10.2179 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.4657 23.5702 -9.4830 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.1896 22.4466 -9.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.5870 21.4950 -8.4609 O 0 0 0 0 0 1 0 0 0 0 0 0 + 101.5457 22.3650 -9.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2544 21.3188 -9.1925 O 0 0 0 0 0 1 0 0 0 0 0 0 + 102.1123 23.3847 -10.2648 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3267 25.5602 -11.7581 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9550 26.6097 -12.4513 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2104 27.7138 -12.8166 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 23 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 20 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 2 0 0 0 0 + 18 19 1 0 0 0 0 + 20 18 1 0 0 0 0 + 21 12 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 10 2 0 0 0 0 + 23 22 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 25 0 0 0 0 0 0 0 0999 V2000 + 109.1360 30.8697 -15.4255 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.8019 30.8043 -15.3835 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.0631 30.0478 -14.3463 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6044 29.8635 -14.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9455 30.5162 -15.2453 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0952 29.0103 -13.5439 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7501 28.6445 -13.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7131 29.3779 -13.6802 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6861 28.6820 -13.1503 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0468 27.5676 -12.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3367 26.6101 -11.8046 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9724 25.4704 -11.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1924 24.4917 -10.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8392 24.8567 -10.2383 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.0793 23.9856 -9.4379 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.6503 22.7530 -9.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.9495 21.9443 -8.1608 O 0 0 0 0 0 1 0 0 0 0 0 0 + 100.8531 22.3976 -9.4882 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6331 23.2444 -10.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1593 22.6558 -10.7326 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2429 25.3229 -11.6860 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0431 26.2945 -12.3851 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3748 27.4685 -12.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 23 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 19 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 12 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 10 2 0 0 0 0 + 23 22 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 24 0 0 0 0 0 0 0 0999 V2000 + 109.2337 30.9189 -15.2109 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9735 30.5866 -15.2749 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.2191 29.9147 -14.2179 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7576 29.7372 -14.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1677 30.3958 -15.2794 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1327 29.0111 -13.4383 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8102 28.6801 -13.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7907 29.4301 -13.7717 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7182 28.7814 -13.2966 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.9920 27.6825 -12.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1918 26.7998 -11.9082 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7575 25.6330 -11.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9287 24.6420 -10.6908 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.5493 24.8764 -10.5099 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.7923 24.0101 -9.7033 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.3328 22.8846 -9.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.5723 22.0509 -8.3139 N 0 0 0 0 0 1 0 0 0 0 0 0 + 100.6580 22.5932 -9.4420 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4739 23.5128 -10.1137 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1268 25.4193 -11.6170 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9626 26.3441 -12.2371 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3532 27.5543 -12.6546 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 22 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 19 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 12 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 10 2 0 0 0 0 + 22 21 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 24 0 0 0 0 0 0 0 0999 V2000 + 108.7980 30.6793 -15.1303 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.8657 29.7483 -14.4919 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4880 30.1412 -14.3169 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.5651 29.0468 -13.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9828 27.9274 -13.5275 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2674 29.5145 -13.8114 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1337 28.8509 -13.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9197 29.4370 -13.6045 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0424 28.5393 -13.0004 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6661 27.5398 -12.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1269 26.4851 -11.6837 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9461 25.4815 -11.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4640 24.2967 -10.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0918 24.2794 -10.1180 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.6087 23.2187 -9.3993 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4033 22.1523 -9.1196 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7922 22.2026 -9.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5772 21.2571 -8.9298 O 0 0 0 0 0 1 0 0 0 0 0 0 + 102.2438 23.2689 -10.0876 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3048 25.4614 -11.6687 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8688 26.5731 -12.3529 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0093 27.6192 -12.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 22 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 19 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 16 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 17 2 0 0 0 0 + 20 12 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 10 2 0 0 0 0 + 22 21 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 108.6364 29.9772 -15.0488 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.6921 29.0309 -14.4763 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3349 29.5701 -14.2347 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4162 28.5419 -13.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7529 27.4638 -13.2552 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1325 29.1159 -13.6127 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9659 28.5593 -13.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8056 29.2050 -13.4053 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8895 28.4637 -12.7859 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.4100 27.3522 -12.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7740 26.3451 -11.4557 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5684 25.3076 -10.9842 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0223 24.1988 -10.1440 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8703 23.3651 -9.7580 F 0 0 0 0 0 15 0 0 0 0 0 0 + 100.8225 23.8601 -9.4610 F 0 0 0 0 0 0 0 0 0 0 0 0 + 99.7156 24.4900 -9.9035 F 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9245 25.2640 -11.3005 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4830 26.2181 -12.1036 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7540 27.3594 -12.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 19 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 16 1 0 0 0 0 + 13 15 1 0 0 0 0 + 17 12 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 10 2 0 0 0 0 + 19 18 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 16 17 0 0 0 0 0 0 0 0999 V2000 + 108.6013 30.3934 -14.6283 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.7332 29.3262 -14.0836 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3384 29.7537 -14.0350 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3917 28.6640 -13.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7241 27.5931 -13.2714 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0912 29.1964 -13.6253 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9322 28.6003 -13.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7800 29.2646 -13.4087 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8622 28.5011 -12.8109 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3542 27.3624 -12.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7152 26.3404 -11.5827 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5423 25.2803 -11.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8524 23.8883 -10.1256 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8621 25.2018 -11.5256 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4576 26.2396 -12.2477 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7391 27.3984 -12.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 16 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 14 12 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 10 2 0 0 0 0 + 16 15 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 20 22 0 0 1 0 0 0 0 0999 V2000 + 108.2899 30.8138 -15.1608 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.4014 29.7828 -14.6440 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.0763 30.0750 -14.2568 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.2496 28.9757 -13.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7130 27.8631 -13.5027 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9349 29.3899 -13.6253 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8583 28.6682 -13.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6220 29.2047 -13.3226 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8006 28.2703 -12.7784 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.4908 27.2489 -12.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0185 26.1657 -11.4316 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9378 25.2132 -11.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5248 24.0356 -10.3237 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.2670 22.9344 -9.8205 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.4194 22.0546 -9.2810 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.2049 22.6950 -9.1121 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2604 23.8545 -9.7738 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2634 25.2801 -11.4690 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7252 26.3934 -12.1872 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8079 27.4091 -12.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 20 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 12 1 1 0 0 0 + 13 14 1 0 0 0 0 + 13 17 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 12 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 10 2 0 0 0 0 + 20 19 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 23 0 0 0 0 0 0 0 0999 V2000 + 108.8954 30.4384 -15.5628 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.9207 29.5448 -14.9915 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.6429 30.0107 -14.5652 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.7251 29.0039 -13.9841 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1163 27.8648 -13.7135 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4416 29.5135 -13.8872 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.3151 28.8809 -13.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1070 29.4843 -13.6033 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2366 28.6198 -12.9784 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.8416 27.5479 -12.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2998 26.4985 -11.7167 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1336 25.4572 -11.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6288 24.3228 -10.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4175 23.2849 -10.1302 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9432 22.2312 -9.4063 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6064 22.1791 -9.0556 N 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8712 23.2154 -9.3521 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2728 24.3188 -10.0913 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4773 25.4578 -11.7362 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0304 26.5474 -12.4394 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1938 27.6308 -12.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 21 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 18 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 12 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 10 2 0 0 0 0 + 21 20 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 20 22 0 0 1 0 0 0 0 0999 V2000 + 108.4286 31.0675 -15.1096 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.4585 29.9738 -14.8289 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2800 30.2531 -14.2002 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.3016 29.1731 -13.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7411 27.9757 -13.8551 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0219 29.5734 -13.7769 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9396 28.8310 -13.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7029 29.3554 -13.4478 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8670 28.4156 -12.8715 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.5986 27.3867 -12.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1428 26.2586 -11.6331 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1072 25.3147 -11.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6246 24.1851 -10.4687 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.4042 23.1632 -9.9421 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6931 22.0992 -9.4512 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.1076 22.4598 -9.2992 S 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2783 24.0431 -10.0545 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4459 25.4671 -11.5792 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8582 26.5830 -12.3129 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9270 27.5839 -12.6496 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 20 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 12 1 1 0 0 0 + 13 17 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 12 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 10 2 0 0 0 0 + 20 19 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 24 0 0 0 0 0 0 0 0999 V2000 + 109.0255 30.9291 -14.9989 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7475 30.5613 -15.1853 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.0013 29.8752 -14.1008 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5274 29.6903 -14.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9294 30.3075 -15.2137 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9301 28.9283 -13.3599 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6216 28.5589 -13.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5651 29.3217 -13.6813 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5184 28.6401 -13.1958 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.8185 27.5429 -12.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0351 26.6327 -11.8344 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6122 25.4727 -11.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8287 24.5079 -10.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.4443 24.6912 -10.3892 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.7199 23.8038 -9.5782 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.3067 22.7594 -9.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.6392 21.8576 -8.1606 N 0 0 0 0 0 1 0 0 0 0 0 0 + 100.6343 22.4941 -9.2427 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3554 23.3959 -9.9677 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9924 25.2714 -11.5747 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8009 26.2190 -12.1993 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1779 27.4186 -12.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 22 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 19 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 12 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 10 2 0 0 0 0 + 22 21 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 32 0 0 1 0 0 0 0 0999 V2000 + 109.4180 31.6489 -16.0914 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.7152 30.5327 -15.3296 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3346 30.8564 -15.1060 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4845 29.7941 -14.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.9521 28.6513 -14.2313 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1740 30.2243 -14.3495 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0541 29.5105 -13.9494 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8549 29.9770 -14.0990 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9913 29.1178 -13.4790 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6305 28.0671 -12.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1709 26.9294 -12.2951 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1695 25.9480 -11.9572 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8283 24.7513 -11.1054 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.7911 23.9386 -10.5768 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3364 22.8146 -9.8501 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9903 22.5632 -9.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3983 21.4805 -9.1954 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3050 21.1253 -9.0824 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.8353 19.9673 -8.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.6716 19.9689 -7.8118 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.2361 18.7077 -7.4670 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.9389 17.4214 -7.6395 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.9657 17.4271 -8.1692 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2977 18.6726 -8.6664 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1831 23.4964 -9.9134 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5675 24.7599 -10.4502 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4079 25.9777 -12.5059 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.8710 27.1805 -13.1341 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9672 28.2216 -13.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 29 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 12 1 1 0 0 0 + 13 14 1 0 0 0 0 + 13 26 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 19 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 16 2 0 0 0 0 + 26 25 1 0 0 0 0 + 27 12 1 0 0 0 0 + 28 27 2 0 0 0 0 + 29 28 1 0 0 0 0 + 29 10 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 24 0 0 0 0 0 0 0 0999 V2000 + 109.0169 30.5992 -15.4333 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.0272 29.6714 -14.8892 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.6600 30.1195 -14.5779 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.7590 29.0736 -14.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2000 27.9530 -13.7816 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4737 29.5368 -13.9467 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.3663 28.8537 -13.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1449 29.4153 -13.6217 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3141 28.5121 -13.0189 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.9830 27.4345 -12.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5601 26.3191 -11.8220 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3873 25.3231 -11.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9677 24.1499 -10.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8163 23.1572 -10.3144 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4928 22.0716 -9.5743 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1870 21.8411 -9.2494 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2384 22.8797 -9.4801 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6134 24.0025 -10.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.5669 25.4010 -10.0982 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6782 25.4160 -11.8523 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1955 26.5521 -12.4818 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2845 27.5998 -12.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 22 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 18 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 2 0 0 0 0 + 20 12 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 10 2 0 0 0 0 + 22 21 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 99.5804 22.7654 -9.0589 C 0 0 0 0 0 1 0 0 0 0 0 0 + 100.2415 23.7352 -9.8565 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3981 23.9673 -10.3358 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8002 25.1181 -11.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1312 25.2571 -11.4299 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6162 26.3560 -12.1747 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7267 27.3868 -12.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7805 28.6290 -13.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8612 29.3321 -13.6178 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1841 28.9046 -13.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6332 27.8068 -13.4804 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0394 30.0263 -14.1304 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.3972 29.6725 -14.4912 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.2593 30.7597 -14.9263 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.5436 29.1758 -13.3022 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7105 28.2399 -12.7751 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3862 27.1848 -12.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8670 26.0764 -11.5465 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 17 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 2 0 0 0 0 + 12 10 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 8 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 4 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 25 0 0 0 0 0 0 0 0999 V2000 + 108.8110 30.9959 -15.4184 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.8208 29.9960 -14.9267 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4858 30.3364 -14.4974 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.5833 29.2464 -14.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0874 28.1481 -13.8550 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2758 29.6079 -13.9774 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2002 28.8516 -13.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9721 29.3186 -13.6086 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1680 28.3404 -12.9848 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.9006 27.3646 -12.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5332 26.3002 -11.7451 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5077 25.3846 -11.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0818 24.1818 -10.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7217 23.9207 -10.2530 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3539 22.7652 -9.5556 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2178 21.8161 -9.2840 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8331 20.5018 -8.6639 C 0 0 0 0 0 1 0 0 0 0 0 0 + 99.4838 20.4343 -8.2108 C 0 0 0 0 0 15 0 0 0 0 0 0 + 101.6218 19.9182 -8.1168 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.6859 19.7883 -8.5701 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5896 22.1157 -9.4084 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9967 23.3037 -10.0065 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8184 25.5271 -11.7176 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2100 26.6073 -12.5139 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1907 27.5943 -12.7948 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 22 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 20 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 16 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 12 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 24 1 0 0 0 0 + 25 10 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 25 0 0 0 0 0 0 0 0999 V2000 + 108.4951 30.1623 -14.3542 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.5581 29.1177 -13.8507 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1288 29.5440 -13.9730 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1832 28.4824 -13.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5093 27.4084 -13.0866 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9055 29.0292 -13.5351 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7298 28.4476 -13.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5984 29.1454 -13.3573 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6621 28.3733 -12.7417 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.1470 27.2766 -12.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4995 26.2736 -11.4509 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3056 25.2316 -10.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3971 24.1624 -9.9833 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6474 25.1180 -11.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4938 24.0268 -10.8264 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3890 23.4482 -9.6004 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1434 22.2676 -9.4144 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.2608 21.9311 -9.9925 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0935 20.7682 -9.9826 N 0 0 0 0 0 1 0 0 0 0 0 0 + 105.6074 22.7322 -10.9201 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.6831 23.6958 -11.2658 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2474 26.2215 -11.9123 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5057 27.2872 -12.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 23 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 14 12 1 0 0 0 0 + 14 15 1 0 0 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0 0 0 0 0 0 0 + 102.8036 24.0595 -10.7533 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.0760 23.7395 -10.3468 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4468 22.2175 -10.4162 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6884 21.5258 -9.7629 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.1704 20.1707 -9.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2704 19.3463 -8.9470 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5974 22.0260 -9.7284 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2710 23.3021 -10.0116 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2675 26.0859 -12.0193 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8776 27.3176 -12.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 7 6 1 0 0 0 0 + 7 24 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 14 1 0 0 0 0 + 12 13 1 0 0 0 0 + 15 14 1 1 0 0 0 + 15 16 1 0 0 0 0 + 15 22 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 21 1 0 0 0 0 + 18 19 1 6 0 0 0 + 19 20 3 0 0 0 0 + 22 21 1 0 0 0 0 + 23 14 2 0 0 0 0 + 24 10 2 0 0 0 0 + 24 23 1 0 0 0 0 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21.5291 -9.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1704 20.1383 -9.2171 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.4907 22.2051 -10.5113 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9270 23.4717 -10.9207 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1985 26.0883 -11.9729 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7980 27.3180 -12.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 23 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 14 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 17 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 18 2 0 0 0 0 + 21 15 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 14 2 0 0 0 0 + 23 10 2 0 0 0 0 + 23 22 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 27 0 0 0 0 0 0 0 0999 V2000 + 108.9739 30.1466 -14.2489 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.6535 30.1724 -14.6104 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8241 29.2599 -13.6961 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3456 29.3030 -14.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8519 30.0987 -14.9402 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6826 28.3834 -13.3347 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.3152 28.2360 -13.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3771 29.1035 -13.7356 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2409 28.6396 -13.2695 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3523 27.5113 -12.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4036 26.7701 -11.8783 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8816 25.5463 -11.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.6013 24.7350 -10.5579 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2313 25.1694 -11.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7262 23.9769 -10.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8870 23.9704 -9.7770 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5515 22.7806 -9.4006 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7982 21.6600 -9.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2042 20.3823 -9.0263 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5679 19.3952 -9.1195 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1879 20.0223 -8.9007 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6786 21.6980 -10.1992 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2443 22.8513 -10.6617 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1255 26.0020 -11.9733 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6954 27.2113 -12.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 25 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 14 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 17 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 21 2 0 0 0 0 + 20 19 2 0 0 0 0 + 22 18 2 0 0 0 0 + 23 15 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 14 2 0 0 0 0 + 25 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 33 0 0 0 0 0 0 0 0999 V2000 + 108.7580 30.2475 -13.3381 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.7503 29.1003 -13.1689 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4077 29.5598 -13.6594 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3440 28.5738 -13.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5771 27.4972 -12.8650 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1048 29.1279 -13.6084 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8607 28.6061 -13.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7814 29.3678 -13.5568 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7800 28.7175 -12.9172 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.1440 27.5619 -12.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3866 26.5760 -11.7021 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0682 25.4049 -11.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0708 24.3838 -10.3214 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4541 25.3116 -11.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2665 24.2219 -10.8312 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4800 23.9971 -11.0024 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.2826 22.7897 -10.8880 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7821 21.9402 -10.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4614 20.7885 -9.8906 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4085 20.3513 -10.4501 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9225 19.1021 -10.0311 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4325 18.0985 -9.3390 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4219 17.4451 -8.2524 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.4167 17.2078 -8.7575 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.8302 18.0827 -9.7824 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6107 18.6247 -10.9477 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5222 22.2371 -9.6224 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7948 23.2982 -10.0725 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1556 26.3244 -12.0366 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5058 27.4541 -12.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 30 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 14 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 28 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 27 2 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 21 1 0 0 0 0 + 26 25 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 14 2 0 0 0 0 + 30 10 2 0 0 0 0 + 30 29 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 24 0 0 0 0 0 0 0 0999 V2000 + 108.3558 30.1037 -14.7205 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.4399 29.1092 -14.1012 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0319 29.5832 -14.0655 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0896 28.4966 -13.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4014 27.4078 -13.2872 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8210 29.0429 -13.5883 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6491 28.4429 -13.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4915 29.1344 -13.3301 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5800 28.3451 -12.6864 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.1038 27.2655 -12.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4938 26.2781 -11.3456 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3225 25.2610 -10.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4898 24.0880 -9.9092 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6538 25.1570 -11.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5459 24.1115 -10.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5489 23.6429 -11.5392 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.3393 22.5535 -11.2223 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.2525 21.9683 -10.0309 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3255 22.4439 -9.2860 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5251 23.5155 -9.5439 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2188 26.2445 -11.9508 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4596 27.3097 -12.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 22 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 14 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 20 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 14 2 0 0 0 0 + 22 10 2 0 0 0 0 + 22 21 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 17 18 0 0 0 0 0 0 0 0999 V2000 + 108.8160 30.5445 -14.4129 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.5261 30.1295 -14.8335 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7485 29.5063 -13.6999 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3073 29.3640 -14.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7696 30.1166 -14.8878 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6607 28.5623 -13.1271 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.3362 28.3261 -13.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3643 29.1459 -13.5484 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2346 28.6733 -13.0314 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3958 27.5423 -12.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4727 26.7273 -11.6662 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9902 25.5826 -11.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8877 24.6129 -10.1866 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3492 25.2766 -11.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1080 23.8795 -10.1165 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2232 26.0702 -11.8128 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7645 27.2761 -12.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 17 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 14 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 14 2 0 0 0 0 + 17 10 2 0 0 0 0 + 17 16 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 30 0 0 1 0 0 0 0 0999 V2000 + 108.7638 30.7369 -15.0025 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.7469 29.7415 -14.5334 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4121 30.1784 -14.1171 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4681 29.0367 -13.8378 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8721 27.9154 -13.7185 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1652 29.4869 -13.7411 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0496 28.7555 -13.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8220 29.2634 -13.5073 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9843 28.3227 -12.8959 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6604 27.3107 -12.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2647 26.3187 -11.5569 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2025 25.2860 -11.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7401 24.1451 -10.3371 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.3496 23.5495 -9.2315 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.7453 22.0160 -9.1871 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.3598 22.1453 -9.0688 C 0 0 1 0 0 3 0 0 0 0 0 0 + 99.7208 21.1528 -8.3468 O 0 0 0 0 0 1 0 0 0 0 0 0 + 99.7423 23.1595 -9.4501 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.5125 24.0381 -10.1454 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4764 25.3542 -11.7008 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5103 24.3205 -11.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8562 24.3044 -11.6127 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3468 23.0465 -11.5105 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.3386 22.3708 -11.3552 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0361 23.1023 -11.5244 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9078 26.5351 -12.3365 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9810 27.5052 -12.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 12 1 1 0 0 0 + 13 19 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 1 0 0 0 + 18 16 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 12 1 0 0 0 0 + 21 25 1 0 0 0 0 + 22 21 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 25 24 1 0 0 0 0 + 26 20 2 0 0 0 0 + 27 10 2 0 0 0 0 + 27 26 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 0 0 0 0 0 0999 V2000 + 108.8657 30.4594 -15.1698 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.7843 29.5285 -14.6526 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4537 30.0550 -14.2508 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4684 28.9677 -13.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8129 27.8246 -13.7986 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2007 29.4880 -13.7427 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0568 28.8129 -13.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8417 29.3904 -13.4326 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9778 28.4893 -12.8139 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6032 27.4045 -12.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1288 26.4079 -11.6102 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0413 25.3627 -11.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4986 24.2118 -10.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3180 24.4046 -9.9932 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.5741 23.4842 -9.3439 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.0484 22.3636 -9.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.2840 21.5098 -8.3229 O 0 0 0 0 0 1 0 0 0 0 0 0 + 101.2726 21.9441 -9.6622 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8478 23.0441 -10.3014 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3346 25.3884 -11.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3969 24.3575 -11.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5895 23.8813 -10.0424 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8036 23.1008 -9.9038 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2826 22.4957 -11.2414 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1171 22.9942 -12.2932 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.2555 23.8845 -12.2320 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8013 26.5626 -12.2945 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9223 27.5626 -12.6486 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 28 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 19 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 12 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 21 2 0 0 0 0 + 27 20 2 0 0 0 0 + 28 10 2 0 0 0 0 + 28 27 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 33 0 0 1 0 0 0 0 0999 V2000 + 108.8232 31.2615 -15.6694 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4728 31.0760 -15.6111 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8040 30.1296 -14.7074 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3696 29.9155 -14.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6190 30.6212 -15.2767 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9436 29.0624 -13.7422 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6688 28.5494 -13.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5113 29.1865 -13.7315 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6011 28.3807 -13.1610 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1191 27.3141 -12.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6104 26.4114 -11.8082 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4830 25.2959 -11.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7575 24.3672 -10.4217 C 0 0 2 0 0 3 0 0 0 0 0 0 + 100.3286 24.5145 -10.4010 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.5439 23.6848 -9.7455 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.9878 22.8123 -9.0557 C 0 0 1 0 0 3 0 0 0 0 0 0 + 99.1253 22.0464 -8.2952 O 0 0 0 0 0 1 0 0 0 0 0 0 + 101.2681 22.3075 -9.3205 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3693 23.5849 -9.5826 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7347 25.1554 -11.8036 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6033 24.0117 -11.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7602 23.8795 -12.0648 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.6250 22.8624 -12.1826 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3842 21.7544 -11.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2785 20.5099 -12.1791 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8379 19.4555 -12.9352 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3473 21.7641 -10.9401 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.3924 22.9998 -11.0812 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2581 26.2365 -12.4850 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4623 27.3231 -12.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 30 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 12 1 1 0 0 0 + 13 14 1 0 0 0 0 + 13 19 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 6 0 0 0 + 18 16 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 12 1 0 0 0 0 + 21 28 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 27 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 2 0 0 0 0 + 28 27 2 0 0 0 0 + 29 20 2 0 0 0 0 + 30 10 2 0 0 0 0 + 30 29 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 30 0 0 0 0 0 0 0 0999 V2000 + 108.8127 30.7432 -14.7951 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.7900 29.7968 -14.2536 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3761 30.1841 -14.1060 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4605 29.0810 -13.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8586 27.9491 -13.4653 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1526 29.4928 -13.7020 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0287 28.7940 -13.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8009 29.3488 -13.4291 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9572 28.4427 -12.7963 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.5976 27.3719 -12.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1300 26.3373 -11.6122 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0313 25.2846 -11.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4947 24.1046 -10.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3530 24.2581 -9.9636 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.6421 23.3315 -9.3198 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.1354 22.1791 -9.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.4395 21.2695 -8.3288 O 0 0 0 0 0 1 0 0 0 0 0 0 + 101.3309 21.7988 -9.7437 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8023 22.9349 -10.3231 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3344 25.3868 -11.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4120 24.4642 -11.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4601 23.7663 -9.8662 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8779 23.1341 -10.2326 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1522 23.1567 -11.5298 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4508 24.1501 -11.9053 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8002 26.5291 -12.2725 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9158 27.5399 -12.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 19 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 12 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 + 25 21 2 0 0 0 0 + 26 20 2 0 0 0 0 + 27 10 2 0 0 0 0 + 27 26 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 32 0 0 1 0 0 0 0 0999 V2000 + 108.7316 31.0846 -15.5648 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3900 30.9464 -15.5220 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.7010 30.0195 -14.5664 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.2592 29.8432 -14.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5184 30.5499 -15.2306 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7918 29.0206 -13.5782 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5160 28.5323 -13.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3743 29.1971 -13.6570 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3971 28.4040 -13.1028 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.8699 27.3184 -12.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2978 26.4369 -11.7075 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0839 25.2982 -11.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2898 24.2947 -10.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6036 23.2505 -9.9988 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.6890 22.2293 -9.5919 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.5311 22.7927 -9.0526 C 0 0 2 0 0 3 0 0 0 0 0 0 + 98.7298 22.0207 -8.2375 O 0 0 0 0 0 1 0 0 0 0 0 0 + 99.1400 23.8634 -9.5584 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.9603 24.5886 -10.2846 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3792 25.1643 -11.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2413 24.0522 -11.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0502 23.1680 -10.5074 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.1184 22.0911 -10.1474 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1248 21.9474 -10.8089 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0555 20.9057 -10.7297 O 0 0 0 0 0 1 0 0 0 0 0 0 + 106.2737 22.7208 -11.7741 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4281 23.8243 -11.7324 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9790 26.2331 -12.2662 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2226 27.3114 -12.6459 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 29 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 19 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 6 0 0 0 + 18 16 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 12 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 23 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 23 2 0 0 0 0 + 26 27 1 0 0 0 0 + 26 24 1 0 0 0 0 + 27 21 1 0 0 0 0 + 28 20 2 0 0 0 0 + 29 10 2 0 0 0 0 + 29 28 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 0 0 0 0 0 0999 V2000 + 108.9660 30.4316 -15.0444 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.8725 29.5659 -14.6596 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5450 30.0975 -14.2302 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5488 28.9934 -13.8899 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8977 27.8380 -13.8649 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2846 29.5123 -13.7513 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1333 28.8227 -13.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9183 29.3942 -13.4678 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0518 28.4842 -12.8664 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6858 27.4227 -12.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2364 26.4215 -11.6274 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1649 25.3836 -11.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6027 24.2573 -10.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0163 23.0936 -10.2852 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3943 21.9817 -9.6751 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.1369 22.3876 -9.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.4014 21.4892 -8.3692 O 0 0 0 0 0 1 0 0 0 0 0 0 + 99.6751 23.4943 -9.4003 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3973 24.4657 -9.9655 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4429 25.4265 -11.6401 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4965 24.3892 -11.3265 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.6861 23.9780 -9.9690 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8825 23.0526 -9.9487 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4037 22.4010 -11.3219 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4015 23.1664 -12.1795 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4846 24.0709 -12.0159 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9051 26.6126 -12.2922 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0130 27.5743 -12.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 28 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 19 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 21 1 0 0 0 0 + 20 12 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 21 1 0 0 0 0 + 27 20 2 0 0 0 0 + 28 10 2 0 0 0 0 + 28 27 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 30 0 0 1 0 0 0 0 0999 V2000 + 108.1682 31.2356 -15.3502 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.1733 30.1809 -14.8802 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.8127 30.3468 -14.4267 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.0748 29.2093 -13.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6302 28.0678 -14.0971 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7511 29.4178 -13.7531 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8189 28.5094 -13.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5279 28.8040 -13.1961 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9157 27.7211 -12.5803 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.8199 26.8500 -12.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6729 25.8008 -11.3650 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7982 24.9534 -11.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5305 23.7659 -10.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2604 23.3139 -10.1223 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7747 22.3783 -9.3964 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.5515 21.4819 -9.0157 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9089 21.8856 -8.8079 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3547 23.2376 -9.3302 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0247 25.2661 -11.6048 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2259 24.4564 -11.4670 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.1851 23.1316 -11.6906 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4705 22.3520 -11.8874 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.6552 22.8066 -11.6035 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5828 24.1469 -11.4366 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4424 24.9816 -11.0347 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.1479 26.4641 -12.2915 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0303 27.2677 -12.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 27 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 18 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 12 1 0 0 0 0 + 20 19 1 1 0 0 0 + 20 25 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 0 0 0 0 + 26 19 2 0 0 0 0 + 27 26 1 0 0 0 0 + 27 10 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 24 0 0 1 0 0 0 0 0999 V2000 + 108.7333 30.7983 -15.3515 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.7569 29.8060 -14.9141 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4175 30.1892 -14.5296 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.5230 29.1336 -14.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9829 28.0129 -13.8564 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2372 29.5345 -13.8917 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1543 28.7942 -13.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9321 29.3200 -13.6153 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1328 28.4196 -12.9742 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7700 27.4476 -12.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2141 26.5373 -11.5846 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1589 25.7906 -10.9614 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.5698 25.1176 -9.7372 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.7023 23.7236 -9.8378 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9050 22.8844 -9.5840 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8655 21.4788 -9.7650 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6889 21.0773 -10.0071 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6667 21.8697 -10.0480 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6849 23.1598 -10.0304 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5345 25.5497 -11.7296 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0304 26.5678 -12.5627 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0793 27.5952 -12.7221 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 22 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 6 0 0 0 + 14 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 14 2 0 0 0 0 + 20 12 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 6 0 0 0 + 22 10 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 24 0 0 0 0 0 0 0 0999 V2000 + 108.6524 30.8917 -15.4764 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.8741 29.9162 -14.6632 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4953 30.2632 -14.5214 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6098 29.1775 -13.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0312 28.0557 -13.6529 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3080 29.6072 -14.0031 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1850 28.9527 -13.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9595 29.5170 -13.7433 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0819 28.6369 -13.0539 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.7353 27.6466 -12.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2215 26.6000 -11.7051 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1008 25.5957 -11.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5847 24.4390 -10.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3354 23.4433 -10.0445 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8189 22.3156 -9.4504 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4023 22.3004 -9.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9706 21.2070 -8.5407 F 0 0 0 0 0 0 0 0 0 0 0 0 + 99.6491 23.3602 -9.4498 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.1524 24.4103 -10.1807 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4267 25.6619 -11.6561 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9572 26.7166 -12.4265 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0897 27.7426 -12.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 22 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 19 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 12 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 10 2 0 0 0 0 + 22 21 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 25 0 0 0 0 0 0 0 0999 V2000 + 109.3276 31.1430 -15.4563 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9891 30.9361 -15.5032 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.3239 30.1122 -14.5102 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8224 29.9646 -14.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1893 30.6042 -15.3980 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2900 29.1407 -13.6500 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9439 28.8067 -13.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8965 29.5227 -13.8750 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8537 28.7988 -13.3948 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1982 27.7213 -12.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4742 26.7931 -11.9717 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1023 25.6934 -11.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3649 24.6421 -10.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0045 24.8074 -10.4943 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.3228 23.9359 -9.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 + 97.7328 24.2472 -9.1468 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9353 22.7432 -9.2917 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2737 22.5026 -9.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0255 20.9347 -9.2886 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9630 23.5043 -10.2353 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4835 25.5069 -11.7401 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2616 26.4548 -12.4241 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5364 27.6552 -12.7957 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 23 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 20 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 18 2 0 0 0 0 + 21 12 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 10 2 0 0 0 0 + 23 22 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 26 27 0 0 0 0 0 0 0 0999 V2000 + 109.7539 30.5426 -15.9103 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.8016 29.7729 -15.0802 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4912 30.3774 -14.7864 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5398 29.3482 -14.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8777 28.2011 -13.8175 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2739 29.9042 -14.2268 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0733 29.2892 -13.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9083 29.9109 -14.0917 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9527 29.1272 -13.5166 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.4722 27.9913 -12.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8443 26.9779 -12.2220 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6953 25.9310 -11.7618 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1175 24.8060 -10.9315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8055 23.7839 -10.5270 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1829 22.7483 -9.8463 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8921 22.7936 -9.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2892 21.7236 -8.8678 O 0 0 0 0 0 0 0 0 0 0 0 0 + 98.9063 21.9789 -8.3537 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.5166 22.9298 -7.7183 F 0 0 0 0 0 15 0 0 0 0 0 0 + 98.3886 22.3687 -8.6148 F 0 0 0 0 0 0 0 0 0 0 0 0 + 98.6380 20.9039 -7.5384 F 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1541 23.9456 -9.7933 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7435 24.9705 -10.4696 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9647 25.8964 -12.1199 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.6072 26.9231 -12.8135 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8248 28.0351 -13.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 23 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 21 1 0 0 0 0 + 20 18 1 0 0 0 0 + 22 16 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 12 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 10 2 0 0 0 0 + 26 25 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 25 0 0 0 0 0 0 0 0999 V2000 + 109.0214 30.2381 -15.5896 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.0463 29.3870 -14.9738 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7078 29.9696 -14.6639 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7927 28.9381 -14.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1621 27.8458 -13.6984 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5095 29.4765 -13.9999 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.3573 28.8642 -13.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1546 29.5037 -13.7039 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2587 28.6545 -13.0659 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.8573 27.5978 -12.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2885 26.5659 -11.8295 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1278 25.4838 -11.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5637 24.3724 -10.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1600 24.4715 -10.2263 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.5982 23.4297 -9.4885 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3131 22.3238 -9.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.6681 20.9372 -8.3211 S 0 0 0 0 0 0 0 0 0 0 0 0 + 98.0426 21.6588 -7.8022 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.6798 22.2764 -9.5189 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2826 23.3392 -10.1833 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4626 25.5136 -11.7947 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0440 26.5682 -12.4654 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2051 27.6227 -12.8431 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 23 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 20 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 16 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 12 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 10 2 0 0 0 0 + 23 22 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 25 0 0 1 0 0 0 0 0999 V2000 + 108.3467 31.2002 -15.8130 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.4349 30.1733 -15.1970 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1092 30.3266 -14.7417 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.2809 29.3003 -14.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8751 28.2635 -13.9116 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9819 29.5548 -13.9220 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0409 28.7183 -13.3859 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8080 29.1003 -13.4267 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1188 28.0728 -12.8377 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.9189 27.1411 -12.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6455 26.1327 -11.5546 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6321 25.3162 -11.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0447 24.1832 -10.3224 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6744 23.5681 -9.6253 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.4366 22.0525 -9.4009 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.2999 21.0927 -9.5554 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3608 19.8883 -8.9240 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2953 19.4830 -8.2318 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.1773 20.1829 -8.5807 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.2471 21.3707 -9.3939 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9723 25.4209 -11.8154 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1928 26.5889 -12.5299 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1291 27.4953 -12.6855 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 23 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 14 1 6 0 0 0 + 15 20 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 12 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 23 10 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 27 0 0 0 0 0 0 0 0999 V2000 + 109.3072 31.6725 -15.3524 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.1186 31.0736 -15.7299 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4651 30.3630 -14.5433 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0072 30.0043 -14.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3906 30.6310 -15.7078 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4422 29.2413 -13.8617 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.1087 28.9043 -13.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0421 29.6547 -14.1196 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0003 29.0266 -13.5751 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3049 27.8939 -12.8553 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5794 26.9805 -12.1283 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2307 25.8463 -11.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4440 24.8394 -10.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0334 25.0665 -10.6202 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.2868 24.1676 -9.8821 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.9068 23.0080 -9.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.9811 22.1398 -8.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.5873 20.9619 -8.4591 F 0 0 0 0 0 0 0 0 0 0 0 0 + 98.6995 22.7518 -7.2868 F 0 0 0 0 0 0 0 0 0 0 0 0 + 97.8721 21.9841 -8.9274 F 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2475 22.7969 -9.5969 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0078 23.7915 -10.2432 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5496 25.6721 -11.9836 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2751 26.5649 -12.6663 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6739 27.7779 -13.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 22 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 19 1 0 0 0 0 + 20 17 1 0 0 0 0 + 21 16 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 12 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 10 2 0 0 0 0 + 25 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 21 0 0 0 0 0 0 0 0999 V2000 + 103.3145 31.3561 -17.6503 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.2088 30.1185 -16.4571 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3655 29.6865 -15.8155 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6228 28.5690 -14.1659 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.4203 28.1482 -13.2651 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2568 28.9083 -13.7804 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2136 28.0672 -12.9438 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.9266 28.2631 -12.5834 N 0 0 0 0 0 1 0 0 0 0 0 0 + 101.1645 26.9258 -12.1611 N 0 0 0 0 0 1 0 0 0 0 0 0 + 102.3052 26.2883 -12.0684 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1843 24.9143 -12.0934 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.1674 24.4273 -11.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6099 23.2107 -10.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2072 22.5764 -9.8815 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6173 21.3400 -9.3937 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.0727 20.9801 -9.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7862 19.9426 -8.8997 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2840 19.2650 -8.0751 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.6998 19.3454 -9.0958 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.1648 21.4831 -10.2035 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.3841 22.4714 -10.6488 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2252 25.1666 -10.7965 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5184 26.3941 -11.3775 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.4615 26.8498 -12.3555 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 4 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 8 1 0 0 0 0 + 6 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 23 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 22 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 17 1 0 0 0 0 + 20 16 2 0 0 0 0 + 21 13 2 0 0 0 0 + 21 20 1 0 0 0 0 + 24 10 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 24 0 0 1 0 0 0 0 0999 V2000 + 109.0590 30.2049 -15.3484 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.0628 29.2930 -14.7825 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7324 29.8974 -14.4371 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7598 28.8719 -13.9265 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1079 27.7714 -13.5627 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4937 29.4381 -13.8621 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.3327 28.8454 -13.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1606 29.4760 -13.6517 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2370 28.6634 -13.0469 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.7762 27.5617 -12.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1830 26.5554 -11.7606 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9579 25.4812 -11.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3877 24.3838 -10.5711 C 0 0 2 0 0 3 0 0 0 0 0 0 + 100.0396 24.4032 -10.1853 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.5085 23.3396 -9.4772 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3349 22.2869 -9.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8133 21.2235 -8.4957 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6677 22.2187 -9.4962 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1352 23.2829 -10.1450 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2978 25.4233 -11.7681 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9242 26.4921 -12.3959 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1396 27.6129 -12.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 22 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 12 1 1 0 0 0 + 13 14 1 0 0 0 0 + 13 19 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 16 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 12 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 10 2 0 0 0 0 + 22 21 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 26 0 0 0 0 0 0 0 0999 V2000 + 98.3039 22.4267 -8.5395 C 0 0 0 0 0 1 0 0 0 0 0 0 + 99.2749 23.2244 -9.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.8420 24.3339 -9.9429 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.6653 25.1357 -10.7435 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0244 24.8149 -10.9024 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9269 25.7668 -11.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2970 25.5425 -11.6434 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2085 26.4344 -12.2261 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6553 27.6297 -12.7574 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1886 28.7582 -13.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4832 29.0682 -13.4821 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1969 29.8075 -14.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6481 30.6234 -15.1447 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6430 29.8841 -14.1767 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.3962 30.8743 -14.8887 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.1248 30.5279 -15.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.9239 29.5515 -16.2264 O 0 0 0 0 0 1 0 0 0 0 0 0 + 108.5681 30.7944 -17.1378 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1890 29.5403 -13.8502 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0794 28.9291 -13.4381 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3065 27.8273 -12.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4333 26.9602 -12.1344 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4957 23.7163 -10.2180 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6337 22.8517 -9.5173 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 23 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 21 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 16 2 0 0 0 0 + 19 20 1 0 0 0 0 + 19 10 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 6 2 0 0 0 0 + 23 24 2 0 0 0 0 + 24 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 27 0 0 0 0 0 0 0 0999 V2000 + 98.2103 20.9399 -7.7834 N 0 0 0 0 0 2 0 0 0 0 0 0 + 98.4508 22.0621 -8.3381 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.1963 22.9548 -9.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5669 22.5966 -9.4596 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4101 23.5111 -10.1029 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8801 24.6645 -10.6918 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7483 25.6685 -11.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1364 25.5045 -11.3613 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9999 26.4111 -11.9495 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3867 27.5454 -12.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8753 28.6580 -13.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1681 28.9981 -13.3859 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8296 29.7538 -14.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2631 30.4898 -15.1503 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2682 29.9443 -14.0740 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.0050 30.9272 -14.7698 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.7818 30.6023 -15.8044 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.6401 29.6601 -16.0208 O 0 0 0 0 0 1 0 0 0 0 0 0 + 108.2385 30.8230 -17.0339 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8548 29.3835 -13.7452 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7760 28.7309 -13.3185 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0525 27.6577 -12.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2167 26.8083 -11.9364 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.5123 24.8734 -10.6103 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.6782 24.0396 -9.8082 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 24 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 16 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24.2559 -10.1700 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2769 23.1309 -9.4492 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1795 22.1222 -9.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4887 22.3241 -9.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9364 23.4710 -10.0863 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2355 21.1454 -9.1220 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2046 20.2404 -8.6413 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9099 20.9707 -8.6884 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7744 25.7198 -11.7648 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2063 26.8383 -12.4977 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2292 27.7837 -12.8545 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 24 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 18 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 21 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 19 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 12 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 10 2 0 0 0 0 + 24 23 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 25 0 0 0 0 0 0 0 0999 V2000 + 108.3229 30.6333 -14.8214 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.5000 29.7026 -14.0973 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0795 30.0391 -13.8924 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.2404 28.8563 -13.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6691 27.7338 -13.3568 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9134 29.2267 -13.5037 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8257 28.4818 -13.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6061 29.0041 -13.2501 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8100 28.1181 -12.6273 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.4594 27.0864 -12.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0008 25.9838 -11.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.6907 25.9158 -11.0645 F 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9073 25.0293 -10.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2240 23.8278 -9.8712 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2591 25.1479 -11.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2626 24.1535 -10.9124 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5142 24.2891 -10.7420 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5285 23.1500 -10.9794 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1637 22.0845 -10.3862 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.9623 21.9513 -10.2458 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0909 22.9505 -10.5861 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6855 26.2856 -11.9786 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7897 27.2727 -12.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 23 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 15 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 21 2 0 0 0 0 + 18 17 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 15 2 0 0 0 0 + 23 10 2 0 0 0 0 + 23 22 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 25 0 0 1 0 0 0 0 0999 V2000 + 108.3529 30.7573 -15.1329 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.4920 29.7285 -14.5552 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0875 30.0261 -14.2416 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3125 28.8287 -13.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7815 27.7281 -13.6295 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9867 29.1908 -13.6473 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9429 28.4278 -13.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7084 28.9087 -13.2846 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9553 27.9882 -12.6681 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6668 26.9842 -12.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2708 25.8912 -11.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.6459 25.7534 -10.8208 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2515 24.9636 -10.9765 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7545 23.6266 -9.9275 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5469 25.0695 -11.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6009 24.1043 -11.1578 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.5154 23.6737 -11.9149 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4779 22.6983 -11.8819 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6259 22.2374 -10.6947 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9629 22.8166 -9.5585 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.9732 23.7571 -9.7929 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9176 26.2648 -12.1224 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9734 27.2269 -12.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 23 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 13 2 0 0 0 0 + 11 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 13 1 0 0 0 0 + 16 15 1 1 0 0 0 + 16 21 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 15 2 0 0 0 0 + 23 22 1 0 0 0 0 + 23 10 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 24 0 0 1 0 0 0 0 0999 V2000 + 105.2288 22.2238 -12.3772 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.1741 23.4448 -13.1451 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1231 24.3325 -13.4291 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8345 25.1806 -13.0170 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.7426 26.0221 -13.0520 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.2775 26.6906 -12.1061 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.8544 26.7427 -10.8770 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0956 27.3468 -10.1889 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6444 27.5691 -9.5562 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.2250 28.6813 -10.4244 O 0 0 0 0 0 1 0 0 0 0 0 0 + 105.0659 28.3947 -11.1210 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.2212 26.7753 -10.4709 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.7332 27.0475 -12.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9753 27.4739 -11.6340 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8128 27.1943 -13.3450 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6520 26.3084 -13.7917 C 0 0 2 0 0 3 0 0 0 0 0 0 + 101.3071 25.1669 -14.1963 O 0 0 0 0 0 1 0 0 0 0 0 0 + 105.1127 25.0830 -12.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7632 25.6240 -13.1142 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3656 24.9252 -12.5981 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.8659 24.2699 -12.2279 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2061 23.7674 -12.2344 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0543 24.2234 -12.7672 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2 23 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 6 0 0 0 + 4 18 1 0 0 0 0 + 5 4 1 1 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 7 12 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 13 6 1 0 0 0 0 + 13 14 2 0 0 0 0 + 15 13 1 0 0 0 0 + 16 17 1 1 0 0 0 + 16 15 1 0 0 0 0 + 16 5 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 21 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 18 1 0 0 0 0 + 23 22 1 1 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 35 0 0 1 0 0 0 0 0999 V2000 + 106.4740 29.4815 -14.7231 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.9401 28.7973 -13.6063 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6627 28.6082 -13.7552 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.1961 27.8703 -12.8284 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.8163 27.5570 -12.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3197 26.5209 -12.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9880 25.4238 -11.5817 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1592 24.8782 -12.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3713 25.1137 -13.3370 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0345 24.0554 -11.5005 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2111 23.4667 -11.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8948 24.3783 -12.3892 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6393 22.9044 -10.4199 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.3034 22.9622 -12.8149 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3789 24.6116 -10.7785 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.5063 24.4213 -11.0808 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.8244 22.9013 -11.2088 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.1310 22.1576 -10.1953 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0044 22.4974 -9.5928 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6893 23.5995 -10.0086 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.8429 26.8393 -11.9961 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0690 26.2528 -11.4606 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6512 28.0309 -12.5595 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.7357 28.4921 -13.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8447 29.4391 -13.7910 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2630 27.7798 -11.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2341 27.4158 -10.3898 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4138 27.6989 -9.6863 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5642 28.1240 -10.0594 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.6496 28.2880 -11.9403 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4336 28.3157 -12.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 31 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 26 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 21 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 10 1 0 0 0 0 + 9 8 2 0 0 0 0 + 11 10 1 0 0 0 0 + 11 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 14 12 1 0 0 0 0 + 14 11 1 0 0 0 0 + 15 7 1 6 0 0 0 + 15 20 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 2 0 0 0 0 + 23 21 1 0 0 0 0 + 24 5 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 2 0 0 0 0 + 29 28 1 0 0 0 0 + 30 29 2 0 0 0 0 + 31 30 1 0 0 0 0 + 31 26 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 27 0 0 0 0 0 0 0 0999 V2000 + 107.1446 24.7526 -12.6377 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.3049 25.9572 -12.6119 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9594 25.9089 -12.3200 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.4064 27.1179 -12.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0364 27.4004 -12.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0700 26.6857 -12.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2716 25.4148 -11.6180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4116 24.7825 -11.0485 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1475 25.1718 -10.0562 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.7879 24.1060 -9.1040 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.1233 23.0569 -9.2969 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.1095 22.7899 -10.5668 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.9699 23.4796 -11.5327 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.8235 27.5032 -12.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.7374 27.2278 -11.7185 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0733 28.5851 -12.8601 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3257 28.5494 -13.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7709 29.4286 -13.8392 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4699 27.9207 -13.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6520 29.2630 -13.3694 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8759 29.7743 -13.7231 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.9100 29.0547 -13.7326 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.9163 27.7715 -13.2062 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.6704 27.1883 -12.9762 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 8 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 6 1 0 0 0 0 + 14 15 2 0 0 0 0 + 16 14 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 5 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 24 1 0 0 0 0 + 19 4 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 27 0 0 1 0 0 0 0 0999 V2000 + 106.9317 29.6997 -13.0253 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.1569 28.5296 -13.0760 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8852 28.5763 -13.2058 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3008 27.4304 -12.8342 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.9443 27.3470 -12.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2970 26.4968 -11.8869 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7977 25.4279 -11.2460 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1855 24.4017 -10.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2150 23.9893 -10.9981 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6029 22.7493 -10.6904 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0797 22.0880 -9.5523 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3124 22.3071 -9.3607 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7766 23.5158 -9.7207 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.9164 26.9845 -11.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9503 26.4428 -11.3111 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7919 28.1253 -12.5559 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.9627 28.3944 -13.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1619 29.4143 -13.7096 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3612 26.5217 -12.8396 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5212 25.1288 -12.9849 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.7864 24.5831 -12.8855 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.8388 25.3366 -13.0346 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.7504 26.6779 -13.1942 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5057 27.2538 -13.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 5 6 2 0 0 0 0 + 6 14 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 13 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 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100.7818 23.7436 -10.4005 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7719 27.2996 -11.9828 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8169 26.9636 -11.1876 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9250 28.4507 -12.4975 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0766 28.5124 -13.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4411 29.3729 -13.8943 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1939 28.0579 -12.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2025 29.2818 -12.2460 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2015 29.9955 -12.0628 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.2666 29.6563 -12.4219 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5265 28.4672 -13.0802 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3573 27.6842 -13.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 24 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 1 0 0 0 + 4 5 1 0 0 0 0 + 4 19 1 0 0 0 0 + 5 17 1 6 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 14 1 0 0 0 0 + 8 7 1 6 0 0 0 + 8 13 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 2 0 0 0 0 + 16 14 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 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24.2294 -11.8849 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.0802 23.6874 -12.3720 O 0 0 0 0 0 1 0 0 0 0 0 0 + 105.6297 26.9039 -12.6799 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5344 28.8313 -13.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8815 29.8111 -14.0326 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3335 28.5303 -13.1259 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.2609 27.3668 -12.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2663 26.9188 -11.9774 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4438 24.8169 -11.0454 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.8381 23.9280 -11.8078 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6823 22.5943 -11.0029 C 0 0 2 0 0 3 0 0 0 0 0 0 + 100.4612 21.8121 -11.4104 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2151 22.1993 -9.7944 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8150 23.2864 -9.0192 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0555 24.4291 -9.7125 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 24 1 0 0 0 0 + 4 3 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 18 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 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23.7689 -10.7659 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.6007 23.9395 -9.4266 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.2297 22.6623 -9.0994 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6005 22.4018 -7.8766 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.8201 21.4920 -7.4172 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.2965 20.2893 -7.8243 O 0 0 0 0 0 1 0 0 0 0 0 0 + 103.4429 25.0365 -11.1662 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.3740 26.4473 -12.3708 C 0 0 2 0 0 3 0 0 0 0 0 0 + 100.1773 25.6295 -13.1101 O 0 0 0 0 0 1 0 0 0 0 0 0 + 100.1026 27.5532 -12.4168 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3762 28.3051 -12.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6179 29.3788 -13.3527 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4612 28.3012 -13.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1759 28.8055 -14.3662 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.1767 29.1135 -15.4912 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3097 29.0649 -15.5407 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.0749 28.7382 -14.2288 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.8164 28.2667 -13.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 17 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 1 6 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 11 1 0 0 0 0 + 18 19 1 6 0 0 0 + 18 6 1 0 0 0 0 + 20 18 1 0 0 0 0 + 21 5 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 28 1 0 0 0 0 + 23 4 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 2 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 2 0 0 0 0 + 28 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 32 0 0 1 0 0 0 0 0999 V2000 + 107.6581 25.2304 -10.9701 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.4057 25.7724 -11.9444 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1317 25.7136 -11.6449 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3372 26.5197 -12.4789 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.9942 26.8492 -12.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0915 26.2134 -11.7141 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2017 24.9492 -11.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5317 23.7994 -11.6688 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5116 22.6380 -11.2512 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1399 22.3966 -10.1388 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9986 23.3260 -9.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9075 22.6796 -8.4390 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.2147 22.5972 -8.5182 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.6306 21.7758 -7.4818 O 0 0 0 0 0 1 0 0 0 0 0 0 + 106.2759 23.5149 -8.5354 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3180 23.2908 -9.2817 O 0 0 0 0 0 1 0 0 0 0 0 0 + 102.8842 24.5506 -9.8996 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8338 26.9740 -11.8205 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8119 26.8285 -11.1773 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9811 27.8912 -12.6085 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2688 28.0339 -12.8877 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7034 29.0824 -13.3645 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2654 27.0726 -13.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3525 28.0524 -14.1540 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5577 28.2191 -14.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9906 29.0460 -15.4222 F 0 0 0 0 0 0 0 0 0 0 0 0 + 107.4462 27.5318 -14.8539 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.6513 26.5770 -13.7437 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4081 26.3113 -13.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 3 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 17 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 1 1 0 0 0 + 15 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 11 2 0 0 0 0 + 18 6 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 18 1 0 0 0 0 + 21 20 1 0 0 0 0 + 21 5 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 29 1 0 0 0 0 + 23 4 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 27 2 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 2 0 0 0 0 + 29 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 32 0 0 1 0 0 0 0 0999 V2000 + 103.4577 22.7809 -9.0157 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.3885 23.7405 -9.6893 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6765 24.8946 -10.1311 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.7622 25.2273 -11.2633 C 0 0 2 0 0 3 0 0 0 0 0 0 + 101.8123 26.4098 -11.9932 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7980 27.0428 -12.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1455 26.6028 -12.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7490 25.4083 -12.2518 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.0179 24.6320 -12.5528 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.7513 25.4089 -12.9977 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4284 26.7854 -13.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6017 27.9181 -13.0564 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.6202 28.5851 -14.1982 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.4466 27.6051 -15.0414 O 0 0 0 0 0 1 0 0 0 0 0 0 + 108.6057 29.5532 -13.3168 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.6510 28.9151 -12.0333 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0578 27.3337 -13.0968 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2879 28.3463 -12.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9715 29.3107 -13.3303 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9770 28.3840 -12.6810 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.6441 27.3678 -12.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.4951 27.1219 -12.0426 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8284 24.4181 -10.9999 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.7535 24.0150 -11.7517 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.8957 22.9402 -11.5106 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.0732 22.3847 -10.1112 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.3485 22.4505 -9.7402 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2121 23.4803 -10.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 23 1 0 0 0 0 + 4 3 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 17 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 1 0 0 0 + 12 16 1 0 0 0 0 + 13 14 1 6 0 0 0 + 13 15 1 0 0 0 0 + 13 12 1 0 0 0 0 + 15 16 1 0 0 0 0 + 17 7 2 0 0 0 0 + 18 20 1 0 0 0 0 + 18 6 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 5 1 0 0 0 0 + 23 28 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 0 0 0 0 + 28 27 2 0 0 0 0 + 28 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 103.8942 23.0938 -8.8486 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.7294 23.9977 -9.4511 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8430 25.2413 -9.9451 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.9625 25.3333 -11.1718 C 0 0 2 0 0 3 0 0 0 0 0 0 + 101.8477 26.5147 -11.9648 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7858 27.2321 -12.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1489 26.9107 -12.5832 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.7431 25.7274 -12.5872 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1192 25.1282 -12.5669 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8904 26.1400 -12.7410 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5078 27.4728 -12.7781 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.4563 28.7138 -12.4278 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5899 29.3829 -13.6814 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.1980 30.4530 -14.2868 O 0 0 0 0 0 1 0 0 0 0 0 0 + 109.1309 29.4127 -13.7814 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.5489 28.0109 -13.9080 O 0 0 0 0 0 1 0 0 0 0 0 0 + 105.0865 27.7523 -12.9088 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1745 28.5258 -12.9116 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7183 29.4814 -13.2888 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8506 28.4323 -12.6433 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.5981 27.2967 -12.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.5072 26.8908 -11.9119 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1703 24.3057 -10.9522 C 0 0 1 0 0 3 0 0 0 0 0 0 + 100.1614 23.7714 -11.7769 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.4697 22.5913 -11.3722 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.8679 21.8523 -10.1299 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.1438 22.1054 -9.6951 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.7327 23.3579 -10.0287 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 23 1 0 0 0 0 + 4 3 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 6 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 1 1 0 0 0 + 13 14 1 1 0 0 0 + 13 12 1 0 0 0 0 + 15 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 11 1 0 0 0 0 + 17 7 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 6 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 5 1 0 0 0 0 + 21 22 2 0 0 0 0 + 23 24 1 6 0 0 0 + 23 28 1 0 0 0 0 + 24 25 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 0 0 0 0 + 28 27 1 1 0 0 0 + 28 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 30 0 0 1 0 0 0 0 0999 V2000 + 100.7208 22.7719 -9.0878 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.9372 22.2523 -9.3556 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6915 22.9634 -10.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8267 22.3923 -10.7718 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.3127 23.0289 -11.9966 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8033 24.3226 -12.5578 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8622 24.8538 -11.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3508 26.1753 -12.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9812 27.1295 -12.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3113 27.2875 -12.9402 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.6904 27.6519 -14.2477 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8711 28.0673 -14.0141 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4239 29.1190 -14.4732 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.4304 27.5600 -12.9638 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7441 27.0722 -12.8001 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.9851 26.3656 -11.6514 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.0383 26.6264 -10.4591 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.6944 27.0154 -10.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5754 26.9556 -10.1291 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2546 26.6266 -8.7418 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.4611 27.1574 -12.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9055 28.1722 -13.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1177 29.1365 -13.6301 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7876 27.8488 -12.4503 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.9407 26.6478 -11.9087 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9946 26.0689 -11.4129 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2548 24.1654 -10.7312 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 27 2 0 0 0 0 + 8 25 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 1 0 0 0 + 10 21 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 21 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 17 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 18 2 0 0 0 0 + 22 9 1 0 0 0 0 + 22 24 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 2 0 0 0 0 + 27 3 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 26 28 0 0 1 0 0 0 0 0999 V2000 + 100.2295 22.3560 -10.0375 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.3811 22.0244 -10.0130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1246 23.2086 -10.0505 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.3464 22.9887 -9.5315 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.1349 24.0083 -9.5842 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5850 25.0430 -10.7389 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5865 25.3296 -11.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2404 26.4986 -11.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0276 27.2470 -12.4997 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3634 27.1976 -12.7716 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.9600 28.2135 -13.4299 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2640 28.1775 -13.2060 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0727 29.2036 -13.7775 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.5164 26.7913 -13.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7017 26.1299 -13.2259 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.6970 24.8619 -12.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.0391 24.2595 -13.0415 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.7967 24.3632 -12.1580 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8121 25.9039 -11.3745 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.4255 26.3453 -12.5338 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.0923 28.3874 -13.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4271 29.2908 -13.7485 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8748 28.2087 -12.5842 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.9081 27.0817 -11.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8474 26.6290 -11.3304 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8392 24.3575 -10.7399 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 6 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 26 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 24 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 20 1 0 0 0 0 + 10 9 1 1 0 0 0 + 11 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 20 1 0 0 0 0 + 15 14 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 18 2 0 0 0 0 + 17 16 1 0 0 0 0 + 20 19 1 1 0 0 0 + 21 23 1 0 0 0 0 + 21 9 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 2 0 0 0 0 + 26 3 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 26 29 0 0 0 0 0 0 0 0999 V2000 + 104.9756 24.6478 -8.8265 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.1176 23.4781 -9.0123 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1086 23.8058 -9.9072 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9526 23.1871 -9.7468 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8309 23.6231 -10.3352 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8865 24.6782 -11.2605 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0326 25.3997 -11.4182 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0414 26.6444 -12.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0637 27.1896 -12.8183 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3491 26.6784 -13.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6444 25.4933 -13.5130 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9603 25.3699 -13.5061 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7246 24.1610 -13.6585 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.5375 26.4451 -13.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.9127 26.9218 -12.9922 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.1079 28.3443 -12.5981 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.2247 29.0997 -12.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5231 30.6346 -12.5053 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9155 28.6577 -12.3637 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.5521 27.3470 -12.8744 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5305 28.4350 -13.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1452 29.1086 -14.2230 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2515 28.6604 -12.9715 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.8825 27.5836 -12.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8074 27.5136 -11.5838 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1605 24.9799 -10.6274 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 7 26 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 20 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 20 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 17 19 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 23 1 0 0 0 0 + 21 9 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 8 1 0 0 0 0 + 24 25 2 0 0 0 0 + 26 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 26 29 0 0 1 0 0 0 0 0999 V2000 + 99.1346 23.4019 -9.3510 C 0 0 0 0 0 1 0 0 0 0 0 0 + 100.2948 22.7347 -9.2413 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3571 23.4251 -9.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5856 22.7438 -9.7005 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5350 23.0017 -10.6915 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2802 24.2115 -11.3593 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2487 25.1376 -11.1401 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.0821 26.4085 -11.8666 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0255 27.1136 -12.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4367 26.9646 -12.3311 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.1646 26.8407 -11.1132 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4699 26.6632 -11.4337 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5142 25.8142 -10.8017 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.6374 26.9275 -12.7440 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.8080 26.8511 -13.5731 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5982 27.2593 -14.8841 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.7974 27.6336 -15.3989 F 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5693 27.8010 -15.2225 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4075 27.6775 -14.5695 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.3824 27.2102 -13.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2868 28.2945 -13.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7891 29.2651 -13.5452 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9685 28.1861 -12.7694 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.8189 27.2091 -11.9599 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8077 27.1142 -11.4205 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2290 24.6033 -10.5003 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 6 0 0 0 + 7 26 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 1 0 0 0 + 10 11 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 15 1 6 0 0 0 + 14 12 1 0 0 0 0 + 16 17 1 1 0 0 0 + 16 15 1 0 0 0 0 + 18 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 14 1 0 0 0 0 + 20 10 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 9 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 8 1 0 0 0 0 + 24 25 2 0 0 0 0 + 26 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 26 29 0 0 0 0 0 0 0 0999 V2000 + 103.9856 21.3782 -9.3062 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.2727 22.7144 -9.5911 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1922 23.4170 -10.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0582 22.8298 -10.0791 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0631 23.4013 -10.6133 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1483 24.6106 -11.1939 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2448 25.3224 -11.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2295 26.5971 -12.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2145 27.2650 -12.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5698 26.9545 -12.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4645 27.7970 -12.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4459 29.2240 -11.6664 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.6463 27.2297 -12.0627 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7619 27.9841 -11.6004 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.5342 26.0998 -12.7639 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.4618 25.2156 -13.2003 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8954 23.9186 -13.5012 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.7599 23.6973 -13.7391 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.8118 24.7426 -13.4464 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.2619 25.8537 -12.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6047 28.4827 -13.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1661 29.3392 -13.7948 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2915 28.5378 -12.8828 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0087 27.4235 -12.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8467 27.2637 -11.7138 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1934 24.9131 -10.4976 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 7 26 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 13 11 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 13 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 15 1 0 0 0 0 + 20 10 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 9 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 8 1 0 0 0 0 + 24 25 2 0 0 0 0 + 26 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 25 0 0 1 0 0 0 0 0999 V2000 + 101.7013 20.0496 -9.6834 C 0 0 0 0 0 15 0 0 0 0 0 0 + 101.0729 21.6623 -9.9608 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4447 22.7536 -10.2330 C 0 0 2 0 0 0 0 0 0 0 0 0 + 102.5976 22.1133 -9.8592 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.4434 23.3595 -9.6597 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.5734 24.3780 -10.3750 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8816 24.7758 -11.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9663 25.9252 -11.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9953 26.4887 -12.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2468 26.2431 -12.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8160 25.4870 -11.8942 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3073 26.0091 -11.9566 N 0 0 0 0 0 1 0 0 0 0 0 0 + 107.8327 25.9049 -12.2756 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.3586 26.0164 -12.3315 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.4178 25.0237 -11.4600 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.9974 23.1772 -10.7927 C 0 0 0 0 0 15 0 0 0 0 0 0 + 106.8064 24.8370 -11.3643 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3263 26.9704 -12.0378 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.2727 26.6105 -12.6864 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.3546 27.7799 -12.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9228 28.7085 -12.9782 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8349 27.6878 -12.4411 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.6204 26.6813 -12.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.5513 26.3077 -11.9147 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8233 24.0250 -10.5265 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3 25 1 6 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 4 2 1 1 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 6 0 0 0 + 7 25 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 2 0 0 0 0 + 13 15 1 0 0 0 0 + 15 17 2 0 0 0 0 + 18 12 1 0 0 0 0 + 19 14 1 1 0 0 0 + 19 10 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 9 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 8 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 33 0 0 0 0 0 0 0 0999 V2000 + 107.9083 29.8573 -12.3256 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.8974 28.7540 -12.7341 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6975 28.8836 -12.9098 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.9904 27.8098 -13.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6315 27.7928 -12.9396 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8547 26.9198 -12.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2084 25.7065 -11.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7391 25.3763 -10.5115 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0380 24.1896 -9.8803 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8045 23.2265 -10.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2128 21.9026 -9.9263 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1059 21.0367 -10.4213 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.2519 19.7218 -9.9052 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.4204 19.3788 -8.7781 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5518 20.1571 -8.3649 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3955 21.4006 -8.9831 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9991 23.4665 -11.7155 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8456 24.8549 -12.3556 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4019 27.4422 -12.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4383 26.9866 -11.7493 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3972 28.5949 -12.9395 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7077 28.8743 -13.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0195 29.8093 -14.0589 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0276 26.9468 -13.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0698 25.6664 -13.5482 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5301 24.9718 -13.4970 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.5905 25.5668 -13.2961 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.5075 26.9311 -13.0481 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.2308 27.5999 -12.9674 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 16 1 0 0 0 0 + 12 11 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 10 2 0 0 0 0 + 18 17 1 0 0 0 0 + 18 7 2 0 0 0 0 + 19 6 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 19 1 0 0 0 0 + 22 5 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 4 1 0 0 0 0 + 24 29 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 27 2 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 2 0 0 0 0 + 29 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 26 0 0 0 0 0 0 0 0999 V2000 + 107.7700 28.5241 -12.7332 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.7625 27.5433 -12.6661 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6669 27.9179 -12.5308 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.7340 26.8880 -12.6976 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3929 27.1438 -12.6315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4299 26.5402 -11.9996 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5148 25.3701 -11.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5461 25.2405 -10.2465 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5832 23.7931 -9.6127 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5221 23.0392 -9.5690 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4652 23.5447 -10.1019 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.4982 24.5379 -10.9906 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2036 27.3352 -12.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0030 27.0685 -11.8520 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4482 28.4730 -12.8814 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7296 28.3798 -13.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2200 29.2395 -13.8932 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5194 25.7748 -12.7908 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4251 24.5685 -12.7164 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3298 23.4787 -12.9596 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4236 23.9710 -12.8764 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.8111 25.3201 -12.9863 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7780 26.2074 -12.8655 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 12 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 6 1 0 0 0 0 + 13 14 2 0 0 0 0 + 15 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 5 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 19 1 0 0 0 0 + 18 4 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 1 0 0 0 0 + 22 21 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 18 2 0 0 0 0 + 23 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 25 0 0 1 0 0 0 0 0999 V2000 + 106.8098 24.3178 -11.2094 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.0545 25.4098 -11.8416 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7705 25.9262 -11.3121 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.2248 26.5651 -12.4340 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.9017 27.0265 -12.4667 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.8485 26.5034 -11.9204 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7737 25.2522 -11.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4862 24.1891 -11.1912 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2215 23.0139 -10.5208 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.1216 23.2420 -10.0817 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.5436 24.4894 -10.8657 S 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6955 27.4387 -12.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.5539 27.3477 -11.6778 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0960 28.4601 -12.8363 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.4023 28.2583 -13.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9948 29.0080 -13.7460 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3127 26.9063 -13.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7558 28.0703 -13.6880 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9982 28.2633 -14.2556 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.7952 27.3683 -14.2173 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.6263 26.2357 -13.5182 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3857 26.1088 -12.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 1 1 0 0 0 + 5 15 1 1 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 11 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 6 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 12 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 22 1 0 0 0 0 + 17 4 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 20 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 29 0 0 1 0 0 0 0 0999 V2000 + 106.6378 30.4270 -12.8537 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.0858 29.3426 -13.4768 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3588 28.2980 -13.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8964 27.1355 -13.7873 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.0934 26.0267 -13.9290 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.7475 26.0575 -13.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2201 25.0909 -13.5976 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3940 23.6614 -13.8906 C 0 0 0 0 0 15 0 0 0 0 0 0 + 104.2574 27.2045 -13.0750 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.9367 27.3401 -12.6895 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.2554 26.6196 -11.8946 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.6972 25.6784 -10.9592 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.7908 25.8796 -10.1035 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0096 24.6160 -9.5089 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0692 24.2051 -8.6866 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.9593 23.7346 -9.8129 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5736 22.4706 -9.3233 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2136 22.0967 -9.6006 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5297 22.7118 -10.3160 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9323 23.8781 -10.9626 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1263 24.4929 -10.6227 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8066 27.1379 -11.9267 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8140 26.6997 -11.3064 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7642 28.2332 -12.6408 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.9791 28.4395 -13.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1815 29.3633 -13.8599 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1009 28.3114 -12.8781 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 27 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 9 1 0 0 0 0 + 9 27 1 6 0 0 0 + 9 10 1 0 0 0 0 + 10 25 1 1 0 0 0 + 10 11 1 0 0 0 0 + 11 22 1 1 0 0 0 + 11 12 1 0 0 0 0 + 12 21 1 0 0 0 0 + 12 13 1 1 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 16 2 0 0 0 0 + 22 23 2 0 0 0 0 + 24 22 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 30 0 0 1 0 0 0 0 0999 V2000 + 108.8825 25.5653 -13.6366 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.4320 26.9321 -13.4720 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0592 26.9380 -13.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3350 25.7336 -13.1141 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.9523 25.9485 -12.8998 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2943 27.1704 -12.8631 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9004 27.3070 -12.6033 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.1430 26.5641 -11.8691 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.5158 25.5915 -10.8913 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.5761 25.7536 -9.8955 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7714 24.5139 -9.3285 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9432 24.0052 -8.4872 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.7659 23.6829 -9.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4172 22.3240 -9.2756 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.1185 21.9596 -9.5991 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5150 22.6246 -10.1439 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8881 23.7651 -10.8625 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.9585 24.4381 -10.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7364 27.1038 -11.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.7406 26.7577 -11.3420 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7820 28.2387 -12.6983 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0374 28.4194 -13.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3645 29.4211 -13.7386 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0150 28.1557 -13.4037 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3681 28.1396 -13.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1053 29.1230 -14.1526 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3982 30.2390 -14.4437 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 1 1 0 0 0 + 7 8 1 0 0 0 0 + 8 19 1 1 0 0 0 + 8 9 1 0 0 0 0 + 9 18 1 0 0 0 0 + 9 10 1 1 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 11 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 13 2 0 0 0 0 + 19 20 2 0 0 0 0 + 21 19 1 0 0 0 0 + 22 21 1 0 0 0 0 + 22 7 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 6 2 0 0 0 0 + 25 24 1 0 0 0 0 + 25 3 2 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 30 0 0 1 0 0 0 0 0999 V2000 + 108.9334 28.3251 -13.3118 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.0102 28.9507 -13.4025 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7136 28.5377 -13.1881 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.8279 29.4737 -12.7571 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5868 28.8137 -12.9205 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0779 27.6037 -12.9864 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.7529 27.4664 -12.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2110 26.6521 -11.7565 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7830 25.8123 -10.7703 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7972 26.1271 -9.9183 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2036 24.8957 -9.3861 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2303 24.7304 -8.4281 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.3988 23.8617 -9.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3586 22.4476 -9.5517 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2036 21.7847 -9.9887 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3815 22.3113 -10.7373 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4938 23.6427 -11.0118 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4749 24.4781 -10.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7221 26.9301 -11.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8547 26.3909 -10.9776 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5179 27.9680 -12.5248 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6602 28.3950 -13.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8203 29.2489 -13.8854 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9527 26.7439 -13.4517 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.5597 25.6183 -13.7222 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9327 24.5801 -14.0071 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.3846 27.2368 -13.3199 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 1 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 6 0 0 0 + 7 8 2 0 0 0 0 + 8 19 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 18 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 11 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 13 2 0 0 0 0 + 19 20 2 0 0 0 0 + 21 19 1 0 0 0 0 + 22 7 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 25 1 1 0 0 0 + 24 27 1 0 0 0 0 + 24 6 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 3 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 26 0 0 1 0 0 0 0 0999 V2000 + 106.2662 23.5938 -12.4441 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.0002 24.7619 -12.7254 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0780 25.7884 -11.3093 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.6292 26.4111 -12.5066 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.4091 27.0330 -12.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2379 26.7156 -12.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9294 25.5470 -11.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6475 24.4876 -11.2651 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4515 23.2139 -10.5151 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3035 23.1861 -9.8898 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3870 24.1590 -10.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.2415 23.8477 -9.4921 N 0 0 0 0 0 1 0 0 0 0 0 0 + 100.7425 25.3138 -10.9322 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3011 27.7782 -12.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1340 27.8677 -12.1931 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9135 28.6779 -13.3320 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1844 28.2606 -13.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9842 28.8560 -14.1546 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8155 26.6806 -12.8623 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.5064 27.9655 -12.3979 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.8674 28.0771 -12.4201 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.5030 27.0252 -13.0033 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9233 25.6444 -13.2339 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6306 25.6379 -12.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 1 1 0 0 0 + 5 4 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 13 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 11 2 0 0 0 0 + 14 15 2 0 0 0 0 + 14 6 1 0 0 0 0 + 16 14 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 5 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 4 1 1 0 0 0 + 19 20 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 19 1 0 0 0 0 + 24 2 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 27 0 0 0 0 0 0 0 0999 V2000 + 106.7188 23.6750 -12.5670 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.0369 24.9503 -12.6780 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7025 25.1769 -12.6270 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.4306 26.4917 -12.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1469 27.0622 -12.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0697 26.6112 -12.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9128 25.4877 -11.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3601 25.5309 -9.9350 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2381 24.4307 -9.0594 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5153 23.3860 -9.4539 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1509 23.2402 -10.8232 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3106 24.3370 -11.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8098 24.1616 -13.2587 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0017 27.6086 -12.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8804 27.5512 -11.9120 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4747 28.6107 -13.1096 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7701 28.3106 -13.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4631 29.0075 -14.0905 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6763 27.0909 -12.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1548 28.4381 -12.6477 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.4733 28.8040 -12.5691 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.3434 27.9493 -12.6173 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.0546 26.4782 -12.7704 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.6762 26.1172 -12.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 7 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 6 1 0 0 0 0 + 14 15 2 0 0 0 0 + 16 14 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 5 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 4 1 0 0 0 0 + 19 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0 + 103.0239 27.2341 -12.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8953 26.0985 -12.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5243 26.2635 -11.9123 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9650 25.6167 -11.3994 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0098 27.3998 -12.3838 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.7912 28.0640 -12.9352 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5236 29.2242 -13.5507 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8201 25.1427 -11.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1368 24.9589 -11.9352 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.6502 23.8420 -11.5930 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6333 23.2112 -10.9371 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5980 21.9612 -10.3823 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3249 21.6745 -9.7630 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3831 22.2887 -9.6607 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4603 23.5864 -10.2292 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5317 24.0373 -10.9112 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7580 23.3103 -11.8712 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.8222 23.0050 -12.1435 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.9929 23.2468 -12.6999 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7633 28.4020 -12.7417 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0489 28.0714 -10.2397 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.9281 28.0089 -11.1456 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.1726 25.9152 -15.3522 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.4688 26.7846 -15.6265 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.5104 28.8477 -14.0632 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 6 34 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 4 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 14 35 1 0 0 0 0 + 15 35 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 17 23 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 18 1 0 0 0 0 + 21 16 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 31 1 0 0 0 0 + 24 23 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 31 2 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 2 0 0 0 0 + 28 29 1 0 0 0 0 + 30 29 2 0 0 0 0 + 31 30 1 0 0 0 0 + 32 25 1 0 0 0 0 + 33 32 1 0 0 0 0 + 34 33 1 0 0 0 0 + 37 36 1 0 0 0 0 + 39 38 3 0 0 0 0 + 40 13 1 0 0 0 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0 0 + 103.3222 25.5543 -11.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4104 25.4334 -10.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4749 24.4035 -9.7708 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3299 23.7182 -10.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8053 22.3441 -9.7779 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4958 22.1375 -9.9401 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9513 22.6775 -10.7320 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4648 23.9023 -11.4559 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6499 24.5023 -10.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5620 23.7656 -9.0261 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.7312 24.2170 -9.2587 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8660 25.0635 -9.7298 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0219 24.5464 -10.7370 C 0 0 2 0 0 3 0 0 0 0 0 0 + 109.1937 24.6905 -10.1207 N 0 0 0 0 0 2 0 0 0 0 0 0 + 108.6041 25.0684 -11.8391 S 0 0 1 0 0 3 0 0 0 0 0 0 + 105.5783 26.0917 -10.1957 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.4065 27.1377 -12.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5873 26.8927 -11.1688 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2780 28.2446 -12.7399 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.4343 28.4693 -13.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6577 29.5818 -13.8200 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4919 26.3900 -13.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3537 25.0995 -13.7657 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8688 24.4712 -13.6909 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.0729 25.1714 -13.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.1493 26.5661 -13.7271 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9548 27.3038 -13.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 15 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 22 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 16 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 10 2 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 1 0 0 0 + 19 18 1 0 0 0 0 + 21 31 1 6 0 0 0 + 21 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 18 1 0 0 0 0 + 23 6 1 0 0 0 0 + 23 24 2 0 0 0 0 + 25 23 1 0 0 0 0 + 26 25 1 0 0 0 0 + 26 5 1 0 0 0 0 + 27 26 2 0 0 0 0 + 28 33 1 0 0 0 0 + 28 4 1 0 0 0 0 + 29 28 2 0 0 0 0 + 29 30 1 0 0 0 0 + 31 32 1 0 0 0 0 + 31 30 2 0 0 0 0 + 32 33 2 0 0 0 0 + 33 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 37 40 0 0 1 0 0 0 0 0999 V2000 + 103.8119 21.9611 -9.7679 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6347 21.1371 -10.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6542 21.2946 -11.1208 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0510 22.5758 -11.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1692 22.5884 -12.4835 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.3945 23.7597 -13.1650 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5882 24.9247 -13.0766 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.4302 24.9083 -12.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3489 25.9424 -12.4560 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.1585 25.7772 -11.8518 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1807 26.6710 -12.1214 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8935 26.7476 -11.7854 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5047 27.9409 -12.2866 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4804 28.6257 -12.8980 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5089 27.8618 -12.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8894 28.1636 -13.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3336 29.3426 -13.6913 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6131 29.7699 -13.3996 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4976 29.9678 -14.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7177 31.0376 -15.2237 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.8706 31.2582 -15.8034 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.8628 30.3353 -15.8755 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.7443 29.2733 -15.0666 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.6259 29.0717 -14.2842 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.7524 27.1564 -13.0142 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1710 23.6929 -11.6447 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5906 19.7000 -9.8643 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8760 19.1739 -8.8108 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.2304 18.1643 -7.9219 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.3917 17.4839 -7.1537 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0887 17.9610 -7.2366 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7206 19.0584 -7.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1411 19.7453 -7.8840 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.3141 18.9728 -7.0611 F 0 0 0 0 0 0 0 0 0 0 0 0 + 99.7405 20.1156 -8.4335 F 0 0 0 0 0 0 0 0 0 0 0 0 + 99.7469 20.5121 -7.8776 F 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6066 19.7616 -8.5160 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 27 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 26 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 26 2 0 0 0 0 + 9 8 1 1 0 0 0 + 9 10 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 11 1 0 0 0 0 + 16 25 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 1 0 0 0 0 + 19 24 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 25 9 1 0 0 0 0 + 28 27 1 1 0 0 0 + 28 37 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 30 1 0 0 0 0 + 31 30 1 0 0 0 0 + 32 31 2 0 0 0 0 + 33 32 1 0 0 0 0 + 33 34 1 0 0 0 0 + 35 36 1 0 0 0 0 + 37 32 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 34 38 0 0 0 0 0 0 0 0999 V2000 + 100.5435 28.7981 -13.2530 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.6447 28.3174 -13.0761 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6196 27.1890 -12.3183 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8949 26.7408 -12.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3073 25.5461 -11.5719 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5535 24.5925 -10.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1611 24.4898 -10.9095 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8947 23.3633 -10.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.6880 22.9715 -9.7804 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.5953 21.6850 -9.1937 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7424 20.8899 -9.0805 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9798 21.3775 -9.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0490 20.6068 -9.2551 O 0 0 0 0 0 1 0 0 0 0 0 0 + 102.0622 22.5843 -10.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2013 23.2775 -10.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3581 22.9833 -10.5608 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7641 27.6785 -12.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1324 27.8641 -12.9244 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0686 26.8367 -12.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 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0 + 12 13 1 0 0 0 0 + 12 11 2 0 0 0 0 + 14 12 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 4 1 0 0 0 0 + 18 17 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 30 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 22 2 0 0 0 0 + 22 23 1 0 0 0 0 + 22 29 1 0 0 0 0 + 23 25 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 26 1 0 0 0 0 + 27 26 1 0 0 0 0 + 27 28 1 0 0 0 0 + 30 29 2 0 0 0 0 + 31 18 2 0 0 0 0 + 32 31 1 0 0 0 0 + 33 32 2 0 0 0 0 + 33 34 1 0 0 0 0 + 34 2 1 0 0 0 0 + 34 17 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 26 29 0 0 0 0 0 0 0 0999 V2000 + 104.5601 29.9213 -14.5483 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1080 29.1563 -13.8155 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4761 29.0479 -13.6873 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5342 29.5404 -14.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.8014 29.0980 -14.4755 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.7978 29.7095 -15.2641 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.3809 30.7491 -16.1837 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.2522 31.0559 -16.2626 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.1914 30.4802 -15.5356 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.4791 28.1243 -13.2456 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1151 28.0529 -12.9533 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1888 28.9847 -13.2657 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0479 28.5064 -12.8436 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.1776 27.3049 -12.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2591 26.5310 -11.5684 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7861 25.2857 -11.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.6469 24.2956 -10.2549 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0658 24.9044 -11.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6901 23.7348 -10.5303 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8655 23.2751 -10.5126 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.6084 22.2575 -9.7930 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0498 21.3173 -9.2638 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7177 21.7799 -9.1871 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2440 22.8327 -9.7941 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9239 25.7160 -11.8686 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4743 26.9792 -12.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 10 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 4 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 26 1 0 0 0 0 + 12 11 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 24 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 23 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 18 2 0 0 0 0 + 26 14 2 0 0 0 0 + 26 25 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 37 43 0 0 1 0 0 0 0 0999 V2000 + 100.6830 25.2053 -11.2982 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4189 26.1124 -11.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9262 27.2038 -12.0285 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.7940 27.8377 -12.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6142 28.8596 -13.3741 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0232 27.0790 -12.7547 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.0771 27.3078 -13.6523 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8242 26.5985 -14.4071 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.7381 27.2716 -15.0735 N 0 0 0 0 0 0 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-10.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0290 21.0245 -11.0268 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8936 19.5929 -9.9714 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2659 18.5584 -10.6822 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0282 17.4747 -10.3086 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7734 17.1634 -8.7604 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4485 18.0167 -8.4717 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4671 19.2637 -8.4228 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4087 23.1165 -9.4708 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9551 23.7969 -10.4613 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 6 0 0 0 + 6 16 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 15 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 15 7 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 2 1 1 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 1 0 0 0 + 17 25 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 37 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 26 1 0 0 0 0 + 23 22 1 0 0 0 0 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101.8010 28.7870 -13.1234 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0712 27.5902 -12.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2080 26.6613 -11.8722 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9289 25.6467 -11.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3913 24.4499 -10.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1626 24.5111 -10.0540 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.0483 23.3786 -9.3588 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0989 22.5353 -9.5833 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0587 23.2430 -10.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4411 22.8381 -10.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2810 23.1615 -10.9725 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.6680 22.8011 -10.9235 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7903 21.6104 -10.9906 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0509 21.1737 -10.2846 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9248 21.9661 -9.6448 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2386 25.8278 -11.7953 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3265 27.0299 -12.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4713 27.7123 -12.9394 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 6 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 11 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 30 1 0 0 0 0 + 12 11 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 29 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 21 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 22 27 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 22 2 0 0 0 0 + 25 24 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 0 0 0 0 + 28 16 1 0 0 0 0 + 29 28 2 0 0 0 0 + 30 29 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 34 0 0 1 0 0 0 0 0999 V2000 + 111.2877 28.5970 -17.3067 C 0 0 0 0 0 1 0 0 0 0 0 0 + 111.4246 29.5595 -17.2409 N 0 0 0 0 0 0 0 0 0 0 0 0 + 112.2582 29.2453 -18.0562 N 0 0 0 0 0 2 0 0 0 0 0 0 + 112.3049 29.9214 -18.2286 C 0 0 0 0 0 3 0 0 0 0 0 0 + 111.2928 30.9792 -17.4396 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.8772 30.6418 -16.6603 C 0 0 1 0 0 3 0 0 0 0 0 0 + 109.9085 31.0738 -15.9085 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.9986 30.0988 -15.3468 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.8609 30.5361 -14.8447 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5445 31.6597 -14.8730 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0135 29.5372 -14.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.4577 28.2773 -14.0483 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5327 27.2604 -13.5727 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.2036 27.6073 -13.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1359 26.8918 -12.8243 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0519 27.7224 -12.8434 C 0 0 2 0 0 3 0 0 0 0 0 0 + 101.6228 27.4030 -12.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6552 28.2879 -12.6100 N 0 0 0 0 0 0 0 0 0 0 0 0 + 99.6053 27.7453 -12.0304 N 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8571 26.5564 -11.4195 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1520 26.2785 -11.6467 C 0 0 2 0 0 3 0 0 0 0 0 0 + 101.8025 25.1258 -11.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0608 24.9921 -10.8813 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7679 23.9294 -10.1751 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0985 22.8852 -9.8529 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8486 22.9210 -10.1755 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2431 24.1449 -10.5675 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4117 28.8800 -13.4206 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7740 28.8666 -13.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6761 29.9415 -13.8603 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 6 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 11 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 12 2 0 0 0 0 + 11 30 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 1 6 0 0 0 + 17 21 1 0 0 0 0 + 18 17 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 20 1 0 0 0 0 + 21 22 1 1 0 0 0 + 22 23 2 0 0 0 0 + 22 27 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 2 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 2 0 0 0 0 + 28 16 1 0 0 0 0 + 29 28 1 0 0 0 0 + 29 14 1 0 0 0 0 + 30 29 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 25 0 0 1 0 0 0 0 0999 V2000 + 107.1200 18.6386 -8.8627 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.8013 19.9680 -8.2529 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9246 18.3918 -7.4627 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.3461 18.8644 -6.8876 N 0 0 0 0 0 2 0 0 0 0 0 0 + 108.6636 20.4873 -7.0316 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.4525 20.9047 -7.9505 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.2396 21.3393 -7.8725 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5962 21.8892 -8.8450 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6957 22.1332 -9.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6980 21.1329 -9.2152 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5908 23.1669 -10.2062 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.1516 24.0708 -10.0862 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6236 25.0812 -10.2202 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3230 25.1432 -10.9930 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.6108 26.0951 -11.5407 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2729 26.1873 -12.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9345 27.4874 -13.0289 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8429 28.5782 -13.9989 N 0 0 0 0 0 1 0 0 0 0 0 0 + 102.9484 29.9834 -14.2575 N 0 0 0 0 0 15 0 0 0 0 0 0 + 103.0830 29.6420 -14.3959 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.9522 28.0182 -13.1606 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0683 27.9081 -12.6758 C 0 0 0 0 0 15 0 0 0 0 0 0 + 100.8043 27.3506 -11.7939 C 0 0 0 0 0 15 0 0 0 0 0 0 + 100.8661 27.7744 -12.7054 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4368 28.4866 -12.7667 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.3944 28.5754 -12.4292 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4326 28.5287 -12.7424 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8419 25.3826 -12.6370 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7759 24.7145 -11.7822 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4672 23.3603 -11.3456 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 3 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 5 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 1 0 0 0 + 6 7 1 1 0 0 0 + 6 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 8 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 9 1 6 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 6 0 0 0 + 14 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 20 18 1 0 0 0 0 + 21 17 2 0 0 0 0 + 25 24 3 0 0 0 0 + 27 26 3 0 0 0 0 + 28 16 2 0 0 0 0 + 29 30 1 0 0 0 0 + 29 14 1 0 0 0 0 + 30 11 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 32 0 0 1 0 0 0 0 0999 V2000 + 111.6645 30.4508 -17.7415 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.2879 31.4718 -16.8303 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.5067 30.7764 -17.5098 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.8740 31.5545 -15.5115 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.0057 30.4690 -15.0437 N 0 0 0 0 0 0 0 0 0 0 0 0 + 110.5943 29.2406 -14.4819 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.7334 30.8051 -14.8108 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.4020 31.8686 -15.0371 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.8060 29.8171 -14.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.1735 28.6457 -13.6476 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.2333 27.6652 -13.2931 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.8570 28.0906 -13.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7029 27.4052 -12.8377 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6744 28.2510 -12.9648 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2102 27.9834 -12.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3010 28.8653 -13.0329 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1498 28.3496 -12.5310 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3038 27.1980 -11.8610 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6293 26.8754 -11.9842 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.1473 25.6729 -11.3947 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.2731 25.1397 -11.5297 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8934 24.2565 -10.4894 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1748 23.3741 -10.0275 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.9973 23.6326 -10.1930 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4585 24.7352 -10.9308 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1511 29.3699 -13.5298 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5287 29.3298 -13.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4913 30.2868 -13.9399 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 3 1 0 0 0 0 + 1 2 1 0 0 0 0 + 2 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 9 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 28 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 19 1 0 0 0 0 + 16 15 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 18 1 1 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 6 0 0 0 + 20 25 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 14 2 0 0 0 0 + 27 26 1 0 0 0 0 + 27 12 2 0 0 0 0 + 28 27 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 36 40 0 0 1 0 0 0 0 0999 V2000 + 114.1703 28.9979 -17.2669 C 0 0 0 0 0 1 0 0 0 0 0 0 + 114.4664 29.5243 -16.6788 N 0 0 0 0 0 0 0 0 0 0 0 0 + 113.8990 28.5435 -15.9413 C 0 0 0 0 0 1 0 0 0 0 0 0 + 112.5089 28.4951 -15.2890 C 0 0 0 0 0 1 0 0 0 0 0 0 + 111.7903 29.5474 -14.9732 N 0 0 0 0 0 0 0 0 0 0 0 0 + 110.5910 29.3456 -14.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.1394 28.2021 -13.6401 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.7980 28.0637 -13.1871 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.0098 29.1379 -13.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6186 29.1328 -12.9085 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8644 27.9291 -12.8913 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2222 26.7663 -12.9287 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4568 28.2444 -12.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9089 29.5101 -13.1012 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6630 29.8007 -12.8034 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.7684 28.7974 -12.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2382 27.4583 -12.4439 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.5918 27.0994 -12.6063 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0738 26.7496 -11.9698 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9109 25.5453 -11.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.7996 24.9567 -10.9196 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.0885 23.8188 -10.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.2820 22.9872 -9.5344 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.7843 21.8283 -9.0618 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1647 21.5354 -9.2594 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9418 22.3924 -9.8682 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4398 23.4800 -10.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0729 24.5781 -11.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1943 24.6386 -11.4148 O 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8968 27.7034 -12.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.7680 27.5496 -11.9655 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3742 28.9419 -12.5445 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.6062 30.3987 -13.3476 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.8332 30.5795 -13.8514 C 0 0 0 0 0 3 0 0 0 0 0 0 + 112.3495 30.6799 -15.1070 C 0 0 0 0 0 3 0 0 0 0 0 0 + 113.6743 30.6811 -15.8341 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 36 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 34 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 11 1 0 0 0 0 + 13 18 1 0 0 0 0 + 14 13 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 32 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 1 0 0 0 + 17 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 28 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 2 0 0 0 0 + 27 22 2 0 0 0 0 + 27 26 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 28 2 0 0 0 0 + 30 19 1 0 0 0 0 + 30 31 2 0 0 0 0 + 32 30 1 0 0 0 0 + 33 9 2 0 0 0 0 + 34 33 1 0 0 0 0 + 35 5 1 0 0 0 0 + 36 35 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 24 0 0 0 0 0 0 0 0999 V2000 + 108.4876 26.4673 -13.5233 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.2035 27.7060 -14.0044 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8798 28.2103 -13.9645 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.8318 27.5017 -13.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4753 28.0553 -13.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9760 29.1691 -14.0061 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5957 29.3269 -13.8061 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2925 28.2853 -13.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0077 27.9817 -12.5558 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8603 26.9592 -11.8057 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9688 26.1715 -11.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7830 24.9345 -10.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8076 24.0977 -10.3924 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5612 22.9385 -9.6670 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3494 22.6809 -9.1252 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3368 23.5593 -9.4184 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5046 24.6907 -10.1671 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1904 26.3990 -12.0142 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3721 27.5059 -12.7940 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1279 26.2592 -12.8433 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.4300 25.7065 -12.9433 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 21 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 20 1 0 0 0 0 + 5 19 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 2 0 0 0 0 + 8 19 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 17 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 11 2 0 0 0 0 + 19 18 1 0 0 0 0 + 21 20 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 27 0 0 1 0 0 0 0 0999 V2000 + 108.2099 25.4214 -13.0892 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.0762 24.9210 -12.5343 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.8556 25.5580 -12.5823 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.7832 26.7948 -13.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7589 27.7915 -13.3747 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.2672 27.7564 -12.9996 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3284 28.7004 -13.4161 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1374 28.4475 -12.8394 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2906 27.3180 -12.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3654 26.5557 -11.4654 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7255 25.4713 -10.7968 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9746 25.0027 -10.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2685 23.7839 -10.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4651 22.9511 -9.5664 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0801 21.7827 -9.1568 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2624 21.9285 -9.6467 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4775 23.1269 -10.2719 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9306 25.6756 -11.6326 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5685 26.8693 -12.2602 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3303 28.8315 -14.0521 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.6726 28.5953 -14.1816 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.9744 27.3365 -13.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.1912 26.6880 -13.6410 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 6 0 0 0 + 6 19 1 0 0 0 0 + 7 6 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 17 2 0 0 0 0 + 13 14 1 0 0 0 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25.7750 -11.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2410 24.5747 -10.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3902 23.7957 -10.4838 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3689 22.6479 -9.7550 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1474 22.1501 -9.3686 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9733 22.9696 -9.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.7738 22.5162 -8.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.1462 21.8639 -8.1446 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0624 24.1339 -10.1157 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4196 26.3092 -11.9952 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0091 27.4566 -12.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 2 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 7 1 0 0 0 0 + 6 5 2 0 0 0 0 + 8 7 1 0 0 0 0 + 8 24 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 22 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 3 0 0 0 0 + 22 19 2 0 0 0 0 + 23 14 1 0 0 0 0 + 24 12 1 0 0 0 0 + 24 23 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 29 0 0 0 0 0 0 0 0999 V2000 + 106.0551 27.4887 -13.9844 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8652 28.5728 -13.8169 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6630 29.1828 -13.9077 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4126 28.7232 -13.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3652 29.4617 -13.9812 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1154 29.1615 -13.3597 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.7943 28.1428 -12.6846 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8843 27.3938 -12.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8993 26.2988 -11.6915 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2107 25.8799 -11.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5740 24.6672 -10.8927 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9345 24.2656 -10.8338 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.3249 23.0682 -10.2765 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.3597 22.2580 -9.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7571 21.0623 -9.0992 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8831 20.1750 -8.5573 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6338 20.4548 -8.6717 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2357 21.6760 -9.1655 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0419 22.6280 -9.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6820 23.8501 -10.2335 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9770 26.6673 -12.2811 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1911 27.5985 -12.8155 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0465 29.3863 -13.7499 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.3266 29.2873 -14.1302 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.0631 29.1756 -12.6049 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 23 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 22 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 20 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 19 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 10 1 0 0 0 0 + 22 8 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 25 1 0 0 0 0 + 24 23 1 0 0 0 0 + 24 25 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 24 0 0 1 0 0 0 0 0999 V2000 + 105.0767 20.7967 -10.0089 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2990 21.5636 -9.8773 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2864 22.5438 -9.7627 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0447 22.0869 -9.2882 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9391 22.8848 -9.3347 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9960 24.1241 -9.9792 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1798 24.5364 -10.5977 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2341 25.7964 -11.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3124 26.3086 -11.8918 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8765 27.4680 -12.5208 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.5563 28.4059 -13.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9279 28.4171 -13.2769 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6956 29.2704 -13.9953 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.3901 30.1818 -14.7456 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0967 29.1225 -13.6139 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.1728 29.9220 -13.7992 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.1884 29.4231 -14.4743 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.7872 29.3983 -13.8366 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4685 29.3554 -13.6229 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.7059 28.5704 -12.8046 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4884 27.5900 -12.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1131 26.5401 -11.6058 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.3415 23.7865 -10.4329 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 3 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 23 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 1 6 0 0 0 + 10 21 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 11 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 8 1 0 0 0 0 + 23 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 25 0 0 0 0 0 0 0 0999 V2000 + 105.6787 27.0096 -13.7302 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5537 28.0776 -13.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4140 28.7837 -13.5970 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1285 28.3666 -13.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1077 29.1893 -13.6780 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8539 28.9490 -13.0634 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.4464 27.9093 -12.4120 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4961 27.1143 -12.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4452 25.9710 -11.4128 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7381 25.4949 -11.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0288 24.2517 -10.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1035 23.5809 -9.8993 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3995 22.3095 -9.3546 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5529 21.7202 -9.5539 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5368 22.3780 -10.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7349 21.4183 -11.0914 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2902 23.6698 -10.7716 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5754 26.2577 -11.9449 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8322 27.2454 -12.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7828 28.8803 -13.2608 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.0524 28.6261 -13.6519 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7296 28.5128 -12.2929 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 20 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 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0 0 0 0 0 0 0 0 0 0 0 0 + 105.7533 27.7621 -12.9291 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9742 28.3852 -13.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.1604 27.7375 -13.0305 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.3899 28.2991 -13.2862 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.4574 29.3885 -14.0566 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.3008 30.0846 -14.3630 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.0677 29.5942 -13.8823 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1512 29.3060 -13.8869 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8957 29.6055 -14.1852 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.7933 29.1360 -13.4985 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0955 27.9999 -12.8442 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2894 27.1780 -12.1767 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2098 23.8844 -10.6971 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 3 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 24 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 1 6 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 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0 0 0 3 0 0 0 0 0 0 + 108.4238 30.2733 -13.4077 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.3743 29.3044 -13.1483 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.9359 28.0390 -12.9883 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.6476 27.7196 -12.9522 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.7184 27.2295 -12.5424 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3444 27.3657 -12.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4851 23.6554 -10.1820 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5671 22.7952 -9.9812 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 22 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 21 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 20 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 19 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 18 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 20 19 2 0 0 0 0 + 20 6 1 0 0 0 0 + 21 22 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 16 18 0 0 1 0 0 0 0 0999 V2000 + 102.5107 21.8821 -8.9729 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4332 22.3389 -9.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6570 21.7144 -9.3402 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9102 22.1067 -9.9847 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.8523 23.1081 -11.0719 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5834 23.8864 -11.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3368 24.9925 -11.7009 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0649 25.4238 -11.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4618 26.5854 -12.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2031 27.3673 -12.9302 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6433 28.6083 -13.3471 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2944 28.9257 -13.0934 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6786 28.1259 -12.3663 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1916 27.0351 -11.7395 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5253 24.4743 -10.6439 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4928 23.5453 -10.2962 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 16 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 15 2 0 0 0 0 + 9 14 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 16 15 1 6 0 0 0 + 16 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 20 23 0 0 1 0 0 0 0 0999 V2000 + 101.7145 29.2041 -13.5521 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6385 28.5466 -13.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2959 27.6630 -12.6214 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9750 26.4673 -12.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2982 26.1691 -12.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4610 24.9546 -11.7418 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3438 24.5555 -11.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1026 23.4344 -10.2692 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8375 23.2543 -9.7895 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8161 24.1719 -10.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.1009 23.9288 -9.3673 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0813 25.3050 -10.8390 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3783 25.4810 -11.3261 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.3229 26.8560 -12.9965 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5054 26.2699 -13.0076 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5778 26.9260 -13.5456 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.4877 28.2299 -14.0601 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2615 28.7891 -14.0220 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.1386 28.1426 -13.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8928 28.7976 -13.7594 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 13 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 10 2 0 0 0 0 + 13 7 1 0 0 0 0 + 13 12 1 6 0 0 0 + 14 5 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 18 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 14 2 0 0 0 0 + 20 19 1 0 0 0 0 + 20 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 36 42 0 0 1 0 0 0 0 0999 V2000 + 100.1142 27.0233 -11.4125 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0685 27.4238 -12.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9932 28.5355 -12.7733 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2234 28.8341 -13.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5051 29.7787 -14.0062 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2345 27.8090 -12.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4994 26.9453 -12.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9438 25.7903 -11.5252 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.0453 25.1646 -11.6891 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.2284 24.4485 -10.3676 N 0 0 1 0 0 0 0 0 0 0 0 0 + 103.1470 23.8621 -10.3510 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.9845 22.4731 -9.9959 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.7717 22.1614 -9.9151 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.9413 23.0578 -10.0651 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.1497 24.2584 -10.7965 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3251 24.7481 -10.9079 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3077 24.1502 -9.2703 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0279 23.2911 -9.4894 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3808 23.6279 -9.4273 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.0305 23.6059 -10.9449 C 0 0 2 0 0 3 0 0 0 0 0 0 + 109.0489 23.5165 -11.0357 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.7425 24.6972 -11.3308 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.0845 25.6538 -11.8416 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.7912 24.7795 -12.4144 S 0 0 0 0 0 0 0 0 0 0 0 0 + 109.3385 27.0029 -12.1226 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.5834 27.9512 -11.3291 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.8401 28.9484 -12.1140 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6557 28.5049 -12.6790 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4589 28.4802 -12.2187 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.6313 27.9590 -13.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3133 27.6135 -14.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9661 26.9452 -15.3627 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.8024 26.8469 -16.0993 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.1145 27.3300 -15.8059 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5211 27.9198 -14.7527 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6065 28.0137 -13.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 2 0 0 0 0 + 7 2 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 6 0 0 0 + 8 16 1 0 0 0 0 + 10 9 1 6 0 0 0 + 10 11 1 0 0 0 0 + 10 17 1 0 0 0 0 + 11 16 1 6 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 18 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0 0 0 0 0 0 0 0 0 0 0 + 104.4259 28.0074 -13.4680 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.6468 26.9125 -12.7936 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6230 26.3125 -12.2908 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5851 24.9869 -11.6025 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4301 24.3720 -10.7897 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8495 23.3627 -10.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7839 23.5778 -9.3289 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9849 22.4852 -8.6153 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.2869 21.7022 -8.3583 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.2931 20.6884 -7.3871 F 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0994 21.4857 -9.3545 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5299 22.4534 -10.0327 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2270 26.4629 -12.9883 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1482 25.5113 -12.6693 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3249 27.4943 -13.2959 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8664 27.4994 -13.5000 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.8641 28.3186 -13.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2838 29.3039 -13.9568 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 9 1 0 0 0 0 + 4 3 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 6 0 0 0 + 9 10 1 0 0 0 0 + 10 2 2 0 0 0 0 + 11 10 1 6 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 22 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 6 0 0 0 + 19 20 1 0 0 0 0 + 21 18 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 12 1 0 0 0 0 + 23 24 2 0 0 0 0 + 25 23 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 11 1 0 0 0 0 + 27 25 1 0 0 0 0 + 28 27 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 34 0 0 1 0 0 0 0 0999 V2000 + 103.9351 22.6197 -10.9578 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.6910 24.0892 -10.4320 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.4984 24.0860 -9.3069 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.2432 24.2804 -10.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4925 23.4387 -9.7243 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.2977 23.9509 -9.8963 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3079 25.0913 -10.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.9022 25.8192 -10.9577 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5949 25.3824 -11.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0833 26.4664 -11.9562 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.2864 27.4902 -12.4495 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9202 28.4133 -13.1579 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1836 28.4464 -13.4294 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8727 27.4755 -12.8854 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3114 27.6443 -12.7577 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9555 28.5667 -13.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2076 29.0256 -13.1779 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.8262 29.9300 -14.0889 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4740 30.0572 -15.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.4837 30.5791 -16.1550 N 0 0 0 0 0 0 0 0 0 0 0 0 + 109.6903 31.1157 -15.7644 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.5264 31.8317 -16.5307 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.6195 31.5427 -17.8234 C 0 0 1 0 0 3 0 0 0 0 0 0 + 111.3543 30.8610 -18.8157 N 0 0 0 0 0 0 0 0 0 0 0 0 + 111.0309 29.6641 -18.6114 C 0 0 0 0 0 1 0 0 0 0 0 0 + 111.9127 31.0593 -19.7647 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.1231 31.2335 -18.2814 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.2907 30.3501 -17.5718 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1741 29.7305 -15.6049 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.4220 29.1053 -14.7208 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3759 26.4749 -12.1289 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 7 1 0 0 0 0 + 9 4 2 0 0 0 0 + 10 9 1 1 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 14 31 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 24 1 1 0 0 0 + 23 22 1 0 0 0 0 + 24 25 1 0 0 0 0 + 26 24 1 0 0 0 0 + 27 23 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 20 1 0 0 0 0 + 29 19 2 0 0 0 0 + 29 30 1 0 0 0 0 + 30 16 2 0 0 0 0 + 31 10 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 23 0 0 1 0 0 0 0 0999 V2000 + 102.9937 21.7528 -9.8402 N 0 0 0 0 0 1 0 0 0 0 0 0 + 104.0964 21.9770 -10.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9604 21.0751 -10.4422 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3401 23.3125 -11.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2791 24.2699 -11.3808 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8190 25.4484 -11.7857 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2343 26.6877 -12.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0183 27.6566 -12.9114 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2827 28.6960 -13.4239 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9896 28.8656 -13.2431 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3526 27.8890 -12.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9830 28.0171 -12.4507 N 0 0 0 0 0 1 0 0 0 0 0 0 + 101.9632 26.8322 -12.1175 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1847 25.2435 -11.6545 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5099 23.9821 -11.3326 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.9257 23.5952 -11.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3404 22.1985 -11.4138 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.6324 21.8034 -11.4201 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.4847 22.6580 -10.8451 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.0901 23.9221 -10.6015 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.9150 24.4941 -11.1612 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 3 2 0 0 0 0 + 2 1 1 0 0 0 0 + 4 2 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 14 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 13 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 6 0 0 0 + 15 4 1 0 0 0 0 + 16 21 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 20 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 34 0 0 0 0 0 0 0 0999 V2000 + 98.6787 27.6433 -10.7418 O 0 0 0 0 0 0 0 0 0 0 0 0 + 99.4719 27.7393 -11.6911 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.2067 26.4132 -11.4618 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2459 25.8110 -11.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1088 24.7136 -12.4578 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2370 26.7725 -12.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4855 26.4345 -12.2417 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6292 27.3030 -12.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5713 28.5221 -13.1161 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.6977 29.1123 -13.6155 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9001 28.4672 -13.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.9032 29.0431 -14.2521 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8284 30.2554 -14.7037 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.0437 30.6336 -15.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.2941 30.2315 -16.7534 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.6013 30.7210 -17.1950 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.1278 31.7135 -16.8057 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.6338 32.2577 -15.7273 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.6525 31.6493 -14.9973 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.0128 27.2277 -13.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2112 26.5947 -13.0073 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2147 25.3649 -12.4740 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.5562 24.8315 -12.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.0989 23.8710 -13.1156 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.4119 23.4492 -13.1868 C 0 0 0 0 0 3 0 0 0 0 0 0 + 111.2339 24.0164 -12.3058 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.6834 24.8321 -11.3024 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.3281 25.1717 -11.3761 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.8959 26.6357 -12.4629 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6639 28.0108 -12.4016 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 1 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 4 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 29 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 20 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 19 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 29 2 0 0 0 0 + 21 20 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 28 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 24 1 0 0 0 0 + 25 26 2 0 0 0 0 + 26 27 1 0 0 0 0 + 28 27 2 0 0 0 0 + 30 6 1 0 0 0 0 + 30 2 2 3 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 26 0 0 1 0 0 0 0 0999 V2000 + 108.8216 24.0931 -13.9963 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7292 24.2930 -13.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8604 23.6870 -12.9174 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.6905 24.1113 -11.7483 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3335 25.2648 -12.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1248 26.1485 -11.6471 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6568 27.1556 -12.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5607 27.9357 -13.0623 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0577 28.9260 -13.5756 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8383 29.3350 -13.7389 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9910 28.5808 -13.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6835 28.6485 -12.8553 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.2904 27.7050 -12.0117 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2856 26.9663 -11.6733 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3142 27.5131 -12.3934 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.3758 25.7225 -12.7611 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6597 25.0096 -12.7631 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.7669 25.7146 -12.0478 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.2831 26.4730 -11.9139 N 0 0 0 0 0 0 0 0 0 0 0 0 + 110.3705 25.7302 -11.4653 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.1671 25.3704 -11.0861 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.6637 24.0283 -11.6465 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 109.1272 27.7202 -11.7113 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.0180 28.5026 -12.2785 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7328 29.9989 -12.8726 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 17 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 15 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 15 11 1 1 0 0 0 + 15 14 1 0 0 0 0 + 16 5 1 0 0 0 0 + 17 16 1 6 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 23 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 21 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 23 0 0 1 0 0 0 0 0999 V2000 + 106.4263 29.8695 -14.8388 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0746 29.9303 -14.6535 S 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0927 29.0775 -13.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6654 27.9079 -13.3184 N 0 0 0 0 0 4 0 0 0 0 0 0 + 103.8742 26.9558 -12.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4818 25.8770 -11.8189 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6571 24.8913 -10.9655 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.2726 24.8616 -11.2249 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4876 23.8857 -10.4358 C 0 0 1 0 0 3 0 0 0 0 0 0 + 100.2903 23.8085 -10.6106 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.7932 22.6001 -10.1242 O 0 0 0 0 0 1 0 0 0 0 0 0 + 102.2313 22.6752 -9.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5912 21.3096 -9.2885 O 0 0 0 0 0 1 0 0 0 0 0 0 + 103.5528 22.7363 -9.6769 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7325 21.5996 -8.7139 O 0 0 0 0 0 1 0 0 0 0 0 0 + 104.3062 23.8842 -10.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4833 23.7723 -9.7953 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4324 27.1172 -12.4895 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.5668 26.1640 -11.7719 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7693 28.3505 -12.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2884 28.4198 -12.7943 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5990 29.2480 -13.7835 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 22 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 2 0 0 0 0 + 5 18 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 1 6 0 0 0 + 7 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-12.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4301 27.3664 -11.9573 S 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2802 25.7898 -11.2541 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.4801 24.9445 -10.4816 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.7602 23.8640 -9.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3188 22.7156 -9.7886 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.7424 21.6800 -9.0884 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.5703 21.8434 -8.2786 C 0 0 0 0 0 3 0 0 0 0 0 0 + 97.9050 23.0380 -8.5266 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.4908 24.0370 -9.3132 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5446 28.4055 -13.0822 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8293 28.4872 -13.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2974 29.7054 -13.4959 N 0 0 0 0 0 1 0 0 0 0 0 0 + 104.7467 27.3849 -12.8723 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6310 23.6148 -12.4583 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.9636 23.4264 -12.7267 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.7196 24.5458 -13.1753 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.2584 25.8378 -13.2878 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.1328 28.6610 -14.9399 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.8137 29.7956 -15.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7724 30.3285 -16.6810 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3305 29.2786 -17.5048 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 26 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 27 2 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 12 1 0 0 0 0 + 13 12 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 22 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 13 1 0 0 0 0 + 24 23 2 0 0 0 0 + 24 26 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 11 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 28 2 0 0 0 0 + 30 29 1 0 0 0 0 + 30 8 2 0 0 0 0 + 31 6 2 0 0 0 0 + 32 31 1 0 0 0 0 + 32 3 2 0 0 0 0 + 33 32 1 0 0 0 0 + 34 33 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 20 21 0 0 1 0 0 0 0 0999 V2000 + 105.4097 27.5636 -9.6764 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.7951 28.2626 -10.8229 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7886 28.0631 -11.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6563 27.3028 -11.4694 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1300 26.5634 -12.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7093 25.2389 -12.3417 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1468 24.6309 -11.2773 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.2164 23.3873 -10.8631 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.2285 23.0533 -9.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7474 22.0550 -9.4206 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3261 24.3205 -10.0169 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.1674 25.4142 -10.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5564 26.5755 -9.8389 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2095 27.2118 -13.7122 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6363 28.5817 -13.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4148 29.5899 -14.5420 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8162 29.0278 -15.5905 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.7404 28.8014 -12.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7465 29.7031 -13.0237 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6727 30.0397 -12.4562 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 7 6 1 6 0 0 0 + 7 8 1 0 0 0 0 + 7 12 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 9 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 15 2 0 0 0 0 + 14 5 1 0 0 0 0 + 15 18 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 3 2 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 26 0 0 1 0 0 0 0 0999 V2000 + 110.8441 22.8930 -8.3839 O 0 0 0 0 0 1 0 0 0 0 0 0 + 109.9761 22.5691 -9.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.1751 21.7341 -9.3122 O 0 0 0 0 0 0 0 0 0 0 0 0 + 110.1117 23.3334 -10.3800 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.3849 24.3197 -10.3703 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.3421 25.0815 -11.7412 N 0 0 0 0 0 0 0 0 0 0 0 0 + 110.2821 26.2910 -11.7952 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.3763 26.5461 -11.9398 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.5217 26.7202 -11.5371 C 0 0 0 0 0 3 0 0 0 0 0 0 + 112.7687 27.2227 -12.5046 O 0 0 0 0 0 1 0 0 0 0 0 0 + 113.5277 26.1221 -11.0487 O 0 0 0 0 0 1 0 0 0 0 0 0 + 108.0540 25.5429 -11.9665 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.0935 24.7376 -11.8344 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8535 25.2492 -12.5417 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6288 26.6792 -12.6646 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.4180 27.4933 -12.9671 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2302 27.2142 -12.5995 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6984 25.8449 -11.7778 S 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0720 26.3005 -11.7417 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8592 25.4062 -11.0515 S 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9488 27.5501 -12.2675 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0552 28.0942 -12.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1030 29.1898 -13.3088 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5848 27.4921 -12.5446 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.8680 26.8397 -12.4884 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 2 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 11 1 0 0 0 0 + 10 9 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 6 1 6 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 6 0 0 0 + 15 24 1 0 0 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-9.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.0961 23.2933 -8.9704 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1883 24.2789 -10.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4116 25.4312 -10.3439 O 0 0 0 0 0 1 0 0 0 0 0 0 + 102.3587 26.2922 -12.0321 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8250 27.3800 -12.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9115 28.3156 -13.0253 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2312 29.2281 -13.7348 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4869 29.6296 -13.8877 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4377 28.7126 -13.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8250 29.0007 -13.7987 N 0 0 0 0 0 1 0 0 0 0 0 0 + 104.1404 27.4993 -12.8824 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8503 25.7355 -13.9461 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.1033 25.5347 -14.1778 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.0771 26.1612 -13.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.3212 25.4205 -13.2556 O 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 6 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 16 1 0 0 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0 0 0 0 0 + 101.2691 23.6540 -9.4765 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3397 25.3327 -10.7891 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.6614 26.3964 -11.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9482 27.2187 -12.0430 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1653 26.8055 -12.5909 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4178 27.3026 -12.7341 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7671 26.2504 -12.4136 S 0 0 0 0 0 0 0 0 0 0 0 0 + 108.6567 26.2110 -13.4765 O 0 0 0 0 0 1 0 0 0 0 0 0 + 108.3529 26.8643 -11.2007 O 0 0 0 0 0 1 0 0 0 0 0 0 + 107.1661 24.7516 -12.2926 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 16 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 6 15 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 13 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 12 10 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 16 15 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 20 1 0 0 0 0 + 17 19 1 0 0 0 0 + 18 17 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 31 0 0 1 0 0 0 0 0999 V2000 + 107.5074 23.6332 -10.9888 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.8236 24.3607 -12.0676 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4879 25.4522 -11.9997 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5491 26.1564 -10.8184 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7885 26.1927 -12.8509 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2328 26.0983 -13.8058 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6767 26.9978 -12.6569 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.6135 28.3593 -13.2189 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.8515 29.0602 -13.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9549 29.1801 -14.9580 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6438 29.1789 -12.8081 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7328 29.8696 -13.2326 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.5337 29.1097 -13.2828 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3213 28.4773 -12.9978 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1694 29.0390 -13.1243 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.2906 28.0248 -12.5853 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9391 26.8854 -12.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3875 25.8436 -11.7028 N 0 0 0 0 0 1 0 0 0 0 0 0 + 102.2979 27.2308 -12.4516 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5076 26.5171 -12.2270 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.3933 25.2055 -11.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1660 24.2685 -11.7226 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0305 23.0740 -11.4096 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1906 22.8850 -10.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7884 21.5963 -9.6649 O 0 0 0 0 0 1 0 0 0 0 0 0 + 103.6779 23.9316 -9.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5991 23.9333 -8.2234 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3468 25.0512 -7.7510 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.6620 24.9679 -10.5126 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 3 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 5 1 6 0 0 0 + 7 20 1 0 0 0 0 + 8 9 1 1 0 0 0 + 8 7 1 0 0 0 0 + 9 11 1 0 0 0 0 + 10 9 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 8 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 19 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 17 1 0 0 0 0 + 20 21 1 6 0 0 0 + 21 29 1 0 0 0 0 + 22 21 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 25 1 0 0 0 0 + 24 26 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 1 0 0 0 0 + 29 26 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 21 0 0 1 0 0 0 0 0999 V2000 + 103.0402 29.9509 -15.4195 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.5362 29.4835 -14.5577 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2210 28.5068 -13.4380 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.4816 28.3860 -13.2061 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.7430 27.2993 -12.6287 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4327 26.3606 -12.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8215 25.3780 -11.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8099 24.2465 -10.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1285 23.3631 -10.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3261 21.9838 -9.9775 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.8610 21.2135 -11.1643 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0407 20.5559 -10.5076 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.0624 19.8464 -9.0834 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.8798 18.7550 -8.7102 F 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8669 19.8179 -9.1077 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8227 21.0196 -9.2672 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0331 23.9652 -9.2407 N 0 0 0 0 0 1 0 0 0 0 0 0 + 104.8085 24.5448 -10.0842 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8310 24.5148 -10.3103 O 0 0 0 0 0 1 0 0 0 0 0 0 + 104.1022 25.5336 -11.4294 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.0361 26.1688 -12.3415 O 0 0 0 0 0 1 0 0 0 0 0 0 + 101.1680 26.5558 -11.8309 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.5398 27.6478 -12.5131 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 22 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 9 17 1 0 0 0 0 + 10 11 1 6 0 0 0 + 10 16 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 6 0 0 0 + 20 7 1 0 0 0 0 + 20 18 1 0 0 0 0 + 23 22 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 25 0 0 0 0 0 0 0 0999 V2000 + 98.4104 23.4538 -9.0051 C 0 0 0 0 0 1 0 0 0 0 0 0 + 99.5754 23.9804 -9.8305 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.5314 25.1926 -10.4026 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6281 25.7576 -11.1054 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8358 25.1064 -11.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9257 25.5517 -11.7925 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9748 26.7712 -12.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1522 27.6910 -12.6784 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8296 28.6518 -13.3479 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0518 28.2746 -13.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1766 28.8488 -14.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0111 30.0278 -14.7939 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.0036 30.5056 -15.6123 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.2493 29.9838 -15.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.3482 30.6652 -16.2461 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0934 31.7183 -16.8237 O 0 0 0 0 0 0 0 0 0 0 0 0 + 109.4179 30.0859 -16.2735 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5039 28.7962 -14.8428 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4448 28.2348 -14.1087 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2712 27.0643 -12.8476 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8997 23.9433 -10.3518 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8405 23.3243 -9.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9926 21.7712 -8.9576 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2 22 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 21 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 10 20 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 18 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 15 2 0 0 0 0 + 18 19 2 0 0 0 0 + 19 11 1 0 0 0 0 + 20 7 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 23 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 26 27 0 0 1 0 0 0 0 0999 V2000 + 105.0661 25.0342 -14.6282 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.5392 25.9378 -14.3827 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9911 26.6416 -13.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8312 26.2219 -12.7693 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8727 27.1379 -12.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6178 26.6625 -11.9996 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2608 25.5264 -11.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0093 24.4230 -11.2072 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.2668 23.5946 -10.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4924 22.5072 -9.7067 O 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9974 24.0662 -10.1709 N 0 0 0 0 0 2 0 0 0 0 0 0 + 99.9944 25.2546 -10.8019 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.0745 26.1202 -10.9417 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0145 28.4059 -12.8006 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2004 28.9112 -12.8935 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.3753 28.0472 -12.8365 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7829 28.1861 -12.7104 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3349 29.4022 -12.4218 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.6117 29.5273 -12.9136 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.6066 29.2660 -12.5883 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.8783 29.7566 -14.2450 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.1202 28.5753 -15.1044 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.7597 29.8797 -14.8385 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.3295 30.3000 -14.8807 O 0 0 0 0 0 1 0 0 0 0 0 0 + 107.2935 30.5842 -15.9350 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.6340 30.2274 -15.2867 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 16 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 12 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 5 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 18 1 0 0 0 0 + 21 22 1 6 0 0 0 + 21 19 1 0 0 0 0 + 23 25 1 6 0 0 0 + 24 23 1 0 0 0 0 + 26 23 1 0 0 0 0 + 26 21 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 17 19 0 0 1 0 0 0 0 0999 V2000 + 104.3075 21.6717 -9.4124 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4601 22.4551 -9.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1875 22.1783 -9.0419 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3700 23.2169 -9.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2024 23.4610 -8.9618 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1239 24.1047 -10.2331 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.6420 25.1567 -10.8001 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3412 25.9527 -11.8398 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5612 25.5633 -12.5910 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2908 26.5154 -13.3221 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7681 27.6856 -13.5662 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4509 27.9255 -13.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8327 27.0854 -12.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5767 27.4733 -11.8906 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5279 28.6846 -12.6630 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.7662 28.9981 -13.4206 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4063 23.6947 -10.1348 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 7 1 1 0 0 0 + 6 17 1 0 0 0 0 + 6 4 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 8 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 12 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 33 0 0 1 0 0 0 0 0999 V2000 + 109.6613 31.5992 -15.9585 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.8031 31.0618 -16.0471 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.5912 29.9426 -15.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.5750 29.1306 -14.8982 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.3143 28.2726 -13.9776 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.1565 27.8492 -14.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.1100 26.4540 -13.5376 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8601 25.9280 -13.2328 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7175 24.5710 -13.2099 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3670 24.3424 -13.1090 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3458 25.0452 -12.5796 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7158 24.7151 -11.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9357 24.9071 -10.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5994 25.4793 -10.8337 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.2622 26.3692 -10.7445 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.7870 24.5885 -9.7591 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3597 23.5222 -10.7750 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.9812 23.3171 -10.9250 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.1571 22.8821 -9.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.2093 23.4810 -10.1467 C 0 0 0 0 0 2 0 0 0 0 0 0 + 98.5411 21.7484 -9.1381 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.4333 24.5464 -8.9753 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6781 24.3870 -8.6789 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4431 23.9974 -9.4329 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.0085 22.8217 -10.0863 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.0278 24.3580 -10.8719 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.1792 24.1400 -12.0746 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2609 28.6745 -14.3938 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.4174 29.8301 -15.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3669 30.5207 -15.6944 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3640 30.4261 -14.8782 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 29 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 26 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 22 1 0 0 0 0 + 14 15 1 1 0 0 0 + 14 13 1 0 0 0 0 + 14 16 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 21 1 0 0 0 0 + 20 19 2 0 0 0 0 + 22 23 1 0 0 0 0 + 24 25 1 6 0 0 0 + 24 23 1 0 0 0 0 + 26 27 1 6 0 0 0 + 26 24 1 0 0 0 0 + 28 6 1 0 0 0 0 + 29 28 2 0 0 0 0 + 30 29 1 0 0 0 0 + 30 31 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 24 0 0 1 0 0 0 0 0999 V2000 + 103.2601 21.9439 -9.6994 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5026 22.9114 -9.9705 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1865 22.9833 -9.6020 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.5837 24.1448 -10.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.5536 24.7560 -9.6757 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6715 24.7781 -10.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5240 25.9139 -11.4644 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4354 26.8081 -12.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5439 26.2394 -12.6136 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.3377 26.9166 -13.7267 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0116 28.3554 -13.8277 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9162 28.8767 -14.8209 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1464 29.1353 -14.7106 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.0407 29.5157 -15.6604 N 0 0 0 0 0 2 0 0 0 0 0 0 + 108.0099 30.1232 -15.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.9424 30.5782 -16.0925 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.8020 30.0577 -13.8232 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6306 29.6457 -13.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8693 29.6965 -12.3624 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0029 28.7878 -13.2740 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1966 28.0332 -12.5610 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7755 24.0106 -10.6838 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 3 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 3 1 0 0 0 0 + 6 22 1 0 0 0 0 + 6 4 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 20 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 6 0 0 0 + 13 18 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 17 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 21 2 0 0 0 0 + 21 8 1 0 0 0 0 + 22 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 41 48 0 0 1 0 0 0 0 0999 V2000 + 107.7435 23.3966 -13.9293 O 0 0 0 0 0 1 0 0 0 0 0 0 + 107.2558 24.6461 -13.3914 C 0 0 1 0 0 0 0 0 0 0 0 0 + 106.0108 25.0836 -13.3453 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.5955 26.2246 -13.1644 C 0 0 0 0 0 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-9.4274 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.2255 25.4313 -9.1256 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2627 24.5991 -9.2623 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5635 23.3825 -9.1671 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8494 22.7442 -10.3486 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.7192 22.9207 -11.6823 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5505 23.8845 -12.0251 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.3299 27.0477 -11.5402 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7722 27.1210 -13.1395 C 0 0 2 0 0 0 0 0 0 0 0 0 + 108.3597 28.0784 -14.0427 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.3040 27.2168 -15.0630 C 0 0 1 0 0 3 0 0 0 0 0 0 + 110.3139 27.8009 -15.3173 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.3102 27.5728 -16.2692 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.2227 26.3824 -16.4191 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.8575 25.1492 -15.7438 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.3035 24.4929 -14.8355 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.0502 25.0917 -14.7606 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.8259 25.9245 -14.7191 N 0 0 1 0 0 0 0 0 0 0 0 0 + 108.1195 25.8349 -13.8586 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 3 1 0 0 0 0 + 2 29 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 18 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 17 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 15 1 0 0 0 0 + 10 11 1 6 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 9 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 1 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 30 1 6 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 25 26 1 0 0 0 0 + 25 24 1 0 0 0 0 + 27 26 2 0 0 0 0 + 28 27 1 0 0 0 0 + 29 28 1 0 0 0 0 + 31 32 1 6 0 0 0 + 31 18 1 0 0 0 0 + 31 30 1 0 0 0 0 + 33 34 1 1 0 0 0 + 33 40 1 0 0 0 0 + 33 32 1 0 0 0 0 + 35 34 1 0 0 0 0 + 36 35 1 0 0 0 0 + 36 37 1 0 0 0 0 + 37 38 1 0 0 0 0 + 38 39 1 0 0 0 0 + 40 39 1 1 0 0 0 + 40 41 1 0 0 0 0 + 41 2 1 0 0 0 0 + 41 31 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 100.8446 29.5705 -13.5233 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3129 29.8204 -14.4685 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0494 29.0849 -14.0459 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7609 27.9510 -13.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6474 27.2686 -13.0366 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7451 25.9900 -12.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3670 26.0907 -13.2485 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4097 24.9884 -12.8362 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6775 24.3122 -11.8194 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.9995 23.1183 -11.1413 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.5887 22.9667 -10.6105 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8601 21.9349 -11.3847 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3785 20.8417 -10.5175 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5338 21.1538 -10.1617 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5315 22.4617 -10.5963 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9426 24.9804 -11.6432 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5649 27.8676 -12.8848 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5839 28.6778 -12.9515 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 18 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 17 2 0 0 0 0 + 5 6 1 0 0 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-13.6138 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9704 30.1499 -13.7851 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4881 30.5931 -14.3361 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2496 29.8789 -15.0279 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6977 28.8934 -15.2790 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8126 28.3337 -14.4074 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1160 26.3683 -11.8413 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1091 23.1749 -10.0998 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2381 22.3181 -9.6339 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 2 3 1 0 0 0 0 + 5 2 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 21 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 20 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 14 2 0 0 0 0 + 20 9 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 5 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 24 0 0 0 0 0 0 0 0999 V2000 + 108.9040 31.8374 -15.7911 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.2281 30.2158 -15.3150 S 0 0 0 0 0 0 0 0 0 0 0 0 + 109.4629 29.5769 -16.5759 O 0 0 0 0 0 0 0 0 0 0 0 0 + 110.2000 29.6165 -14.5592 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6830 29.6888 -14.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5465 30.3302 -14.9075 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.3350 29.8403 -14.4318 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.2275 28.7656 -13.6564 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0029 28.2003 -13.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7977 28.7378 -13.2864 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9642 27.8642 -12.6821 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6605 26.8931 -12.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4544 25.6892 -11.6479 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3088 25.1888 -11.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1807 25.9133 -11.2369 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.0940 25.3293 -10.5165 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.0182 24.0978 -9.8744 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.1852 23.3965 -9.7797 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2888 23.9532 -10.4425 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9857 27.0461 -12.5479 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5012 28.1641 -13.2398 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.7058 28.6069 -13.7687 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 4 2 0 0 0 0 + 3 2 2 0 0 0 0 + 5 22 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 21 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 20 1 0 0 0 0 + 10 9 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 19 1 0 0 0 0 + 15 14 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 12 1 0 0 0 0 + 22 21 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 20 22 0 0 0 0 0 0 0 0999 V2000 + 99.3413 22.0955 -8.5724 N 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8612 22.9440 -9.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4694 23.9152 -10.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.7748 24.9915 -10.4982 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4100 25.9891 -11.2712 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7722 25.9753 -11.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4391 27.0233 -12.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9752 28.0303 -12.7718 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0523 28.7914 -13.2208 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0539 28.2228 -12.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2314 28.8589 -12.7295 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9232 29.5372 -13.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2259 29.9070 -13.5082 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.9289 30.6344 -14.4798 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5954 30.6172 -15.7357 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2552 30.1203 -15.9804 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3673 29.8110 -14.9033 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8013 27.0095 -12.1909 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4555 24.9489 -10.8112 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8489 23.8947 -10.1646 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 3 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 19 1 0 0 0 0 + 7 18 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 18 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 11 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 1 0 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107.2582 27.7293 -13.4497 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9203 28.0497 -13.2842 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2737 27.5661 -12.6659 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8223 25.4203 -11.0499 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7590 24.2007 -10.3054 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 3 2 0 0 0 0 + 2 1 2 0 0 0 0 + 4 2 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 7 20 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 19 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 18 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 8 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 4 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 23 0 0 1 0 0 0 0 0999 V2000 + 112.1003 25.9052 -16.1460 C 0 0 0 0 0 1 0 0 0 0 0 0 + 111.8612 25.9830 -14.7693 S 0 0 0 0 0 3 0 0 0 0 0 0 + 110.3394 25.9231 -13.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.7589 25.6722 -12.4790 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.5077 25.9949 -12.3465 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7079 26.0217 -13.4257 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.3720 25.8525 -13.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7300 24.7455 -13.2412 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3820 25.0358 -12.7395 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4067 26.3854 -12.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3551 27.2443 -12.7061 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0372 26.8704 -12.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0286 27.6846 -12.1719 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.8326 27.3018 -11.5089 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.6627 25.9982 -11.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.4303 25.1838 -9.9680 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5694 25.2217 -11.1329 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7166 25.5425 -11.7986 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.6436 26.7304 -12.8809 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.4338 25.3942 -14.3295 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.6219 25.9833 -14.7958 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 5 1 0 0 0 0 + 7 19 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 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28.8061 -12.9050 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7410 28.5823 -12.9066 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.6076 28.1261 -13.4448 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.2694 27.2904 -13.2010 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2955 27.2609 -13.0865 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.6919 25.4181 -12.7937 Cl 0 0 0 0 0 15 0 0 0 0 0 0 + 107.6059 28.6166 -12.6461 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.5088 28.7994 -12.0567 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0275 27.0348 -12.7235 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5480 24.4481 -12.3250 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0025 22.9134 -11.7087 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 4 1 0 0 0 0 + 2 3 1 1 0 0 0 + 4 1 1 0 0 0 0 + 5 23 1 0 0 0 0 + 5 2 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 22 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 21 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 1 0 0 0 + 14 20 1 0 0 0 0 + 15 16 1 1 0 0 0 + 15 14 1 0 0 0 0 + 15 20 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 19 1 0 0 0 0 + 21 9 1 0 0 0 0 + 22 23 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 23 0 0 1 0 0 0 0 0999 V2000 + 100.3835 19.9631 -7.7144 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5674 20.8502 -8.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7755 22.1999 -9.1307 C 0 0 1 0 0 3 0 0 0 0 0 0 + 99.8597 23.1186 -9.4419 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2329 24.1189 -10.2409 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5580 24.3841 -10.5723 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.9307 25.3502 -11.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9066 25.2597 -12.6439 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0748 26.1461 -13.1418 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9808 26.7387 -12.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8496 27.6017 -12.6636 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.2793 28.3715 -13.6563 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.5960 28.7521 -14.0362 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5714 29.8195 -15.2229 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4367 30.0686 -15.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5003 31.0397 -16.5433 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8053 29.9127 -15.2245 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3643 29.0303 -14.1769 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5223 26.1012 -11.4159 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5626 23.7263 -9.7161 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3246 22.4179 -9.2631 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 3 0 0 0 0 + 3 2 1 1 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 1 0 0 0 + 6 5 1 0 0 0 0 + 6 20 1 0 0 0 0 + 7 19 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 19 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 1 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 12 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 3 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 24 0 0 0 0 0 0 0 0999 V2000 + 99.1536 22.9731 -8.6130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3261 22.7903 -9.1076 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9470 21.7324 -9.0088 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9542 23.7968 -9.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0538 24.9037 -10.2956 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5369 25.9001 -11.1511 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9615 25.7728 -11.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4610 26.8201 -12.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8631 27.9141 -12.9242 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7712 28.5073 -13.6384 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9099 27.7865 -13.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1929 27.9580 -13.9443 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6489 28.9865 -14.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7619 29.8492 -15.3081 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.3277 30.5825 -16.3684 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.6184 30.7419 -16.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6192 32.2221 -17.8791 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 107.4554 30.2480 -15.8735 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.0048 29.2266 -14.9340 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7982 26.7239 -12.6892 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6874 24.7507 -11.0913 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2253 23.8030 -10.2218 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 3 2 0 0 0 0 + 2 1 2 0 0 0 0 + 4 2 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 7 21 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 20 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 16 18 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 13 1 0 0 0 0 + 20 8 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 4 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 23 0 0 1 0 0 0 0 0999 V2000 + 107.4892 31.9021 -16.9169 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.8648 31.2021 -16.4068 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3660 30.3113 -15.5488 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.3375 29.6500 -15.8583 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4134 29.0958 -14.8539 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.7164 28.9743 -13.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5200 28.5483 -13.1538 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9929 27.4193 -12.9884 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5868 26.3892 -13.2630 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0323 25.4046 -12.5199 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7422 26.0993 -12.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8556 25.2806 -11.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6304 25.8001 -11.2774 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.7200 25.0441 -10.5453 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.0451 23.7961 -9.8863 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.9152 23.0395 -8.7574 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2203 23.2258 -10.1174 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1077 23.9593 -10.7737 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8214 27.1957 -12.3234 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2289 29.3654 -13.5309 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9816 29.9891 -14.4082 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 6 0 0 0 + 3 21 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 20 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 19 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 18 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 17 15 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 11 1 0 0 0 0 + 21 20 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 26 0 0 1 0 0 0 0 0999 V2000 + 103.1478 30.4631 -15.9493 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.0470 30.3795 -15.3522 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0261 29.4303 -14.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7815 28.7536 -13.8539 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6253 27.7079 -13.0146 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4859 27.1989 -12.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3121 25.9814 -11.7055 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5162 25.3353 -11.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7919 25.5084 -11.6438 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4312 24.5375 -10.8848 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2692 23.7566 -10.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4460 22.5525 -10.1209 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.8198 21.6963 -10.3963 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4452 20.3884 -10.2002 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9302 20.1424 -9.0713 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.0938 18.6980 -8.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7829 18.0931 -8.5585 F 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4200 18.4691 -7.6049 F 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1470 17.9788 -8.4400 F 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4803 20.9808 -8.6359 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.3113 22.2949 -8.9611 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2185 24.2255 -10.8592 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3955 27.9880 -12.2944 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4525 29.0831 -13.0672 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 24 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 23 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 22 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 12 11 1 1 0 0 0 + 12 21 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 20 1 0 0 0 0 + 15 16 1 6 0 0 0 + 16 19 1 0 0 0 0 + 16 18 1 0 0 0 0 + 17 16 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 11 1 0 0 0 0 + 24 23 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 23 0 0 0 0 0 0 0 0999 V2000 + 109.2985 29.6826 -14.3263 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.7666 28.5661 -13.6259 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.4694 28.6357 -13.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6366 27.4962 -13.1626 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.3090 27.6741 -12.9335 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.7016 28.8035 -13.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3471 28.9738 -13.6251 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3578 28.2853 -12.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0789 28.6144 -12.9386 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4838 27.5878 -12.1299 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4774 26.7237 -11.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4549 25.4958 -11.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2878 25.0935 -10.4995 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2186 23.9120 -9.7910 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2596 23.0958 -9.8329 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2275 21.7706 -9.1452 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.4283 23.3881 -10.6447 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4886 24.6524 -11.2029 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6768 27.1860 -12.2648 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5351 29.7717 -14.0001 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8525 29.7889 -13.9443 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 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108.3577 27.0709 -14.3029 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.6867 26.7480 -14.6335 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.1985 25.4200 -14.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 111.8204 25.0180 -14.8492 S 0 0 1 0 0 3 0 0 0 0 0 0 + 112.4076 26.3227 -15.6537 C 0 0 0 0 0 1 0 0 0 0 0 0 + 112.4752 24.5411 -14.8336 O 0 0 0 0 0 0 0 0 0 0 0 0 + 111.6890 23.7880 -14.5932 O 0 0 0 0 0 1 0 0 0 0 0 0 + 109.5719 24.7039 -13.5463 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.2809 24.9489 -13.2714 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.6481 25.3971 -12.7939 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6187 26.6251 -12.1060 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3972 26.7859 -11.6921 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 22 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 21 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 20 1 0 0 0 0 + 16 17 1 1 0 0 0 + 16 18 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 21 2 0 0 0 0 + 22 8 1 0 0 0 0 + 23 6 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 24 0 0 0 0 0 0 0 0999 V2000 + 109.4476 26.8448 -13.2690 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.1128 28.2168 -13.3919 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7871 28.3763 -13.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3107 29.6003 -13.7634 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9329 29.8550 -13.8125 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.0153 28.8758 -13.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6364 29.2290 -13.4504 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6082 28.4922 -13.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3232 28.8178 -13.0459 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6884 27.8251 -12.4418 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5950 26.9247 -12.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4634 25.6661 -11.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2253 25.2620 -10.9331 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.0514 24.0674 -10.2061 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1571 23.2690 -9.9905 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0013 22.0113 -9.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9811 20.9423 -8.7581 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3975 23.7291 -10.3123 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5315 24.8467 -11.1334 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8492 27.2946 -12.3855 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4895 27.6128 -13.0718 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8618 27.3805 -13.0367 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 22 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 21 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 20 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 19 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 3 0 0 0 0 + 18 15 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 11 1 0 0 0 0 + 21 22 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 25 0 0 0 0 0 0 0 0999 V2000 + 97.7613 23.8825 -8.5053 C 0 0 0 0 0 1 0 0 0 0 0 0 + 98.6839 23.1587 -9.0048 O 0 0 0 0 0 0 0 0 0 0 0 0 + 99.6220 23.8905 -9.7858 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5687 23.1303 -10.1598 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6344 23.5500 -10.8403 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6738 24.8424 -11.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9066 25.1879 -11.9381 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1626 26.5076 -12.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5453 27.4982 -12.6212 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3710 28.3382 -13.2477 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5172 27.8413 -13.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7344 28.3346 -13.8575 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9431 29.6158 -14.1151 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.1212 30.1260 -14.6705 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.1246 29.3152 -14.9275 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.3000 29.9058 -15.5579 N 0 0 0 0 0 0 0 0 0 0 0 0 + 109.3186 30.9351 -15.9777 O 0 0 0 0 0 0 0 0 0 0 0 0 + 110.2432 28.9925 -15.7374 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.1883 28.0654 -14.2128 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9589 27.5643 -13.7711 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5505 26.5747 -12.8186 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7138 25.7452 -11.1907 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.6732 25.2423 -10.2531 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 22 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 21 1 0 0 0 0 + 12 20 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 15 19 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 16 2 0 0 0 0 + 19 20 2 0 0 0 0 + 21 8 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 21 0 0 1 0 0 0 0 0999 V2000 + 104.0583 30.6642 -15.7221 C 0 0 0 0 0 15 0 0 0 0 0 0 + 102.7038 30.1877 -14.7117 O 0 0 0 0 0 1 0 0 0 0 0 0 + 101.8911 29.3004 -13.7032 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.2790 29.1058 -12.8099 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.3747 28.2686 -12.3146 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5575 27.3176 -12.3411 C 0 0 2 0 0 3 0 0 0 0 0 0 + 101.7615 26.1750 -11.4618 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6273 25.2561 -11.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3895 25.2632 -11.5050 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8393 24.0072 -10.7766 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8803 23.6612 -10.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3537 22.4842 -9.4718 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.1900 21.5259 -9.0395 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3976 20.2904 -8.1807 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2892 19.9850 -7.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0219 19.2874 -7.2649 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4366 18.5374 -6.9980 C 0 0 0 0 0 1 0 0 0 0 0 0 + 100.4389 21.0682 -8.5511 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3759 21.8906 -9.2203 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.4572 24.3862 -10.5944 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5247 27.7382 -12.9919 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4568 28.8983 -13.7381 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 21 1 1 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 20 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 2 0 0 0 0 + 12 11 1 6 0 0 0 + 12 19 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 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0 0 0 0 + 100.6855 23.9129 -10.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9857 22.9739 -9.3098 N 0 0 0 0 0 0 0 0 0 0 0 0 + 98.8567 23.2506 -8.8741 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5210 21.8755 -9.1647 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0123 25.1362 -10.4667 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6952 26.0941 -11.2520 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9880 26.6911 -12.6264 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6899 30.1129 -14.4902 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3866 30.8674 -15.4463 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 3 2 2 0 0 0 0 + 4 2 1 6 0 0 0 + 4 5 1 0 0 0 0 + 4 24 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 22 1 0 0 0 0 + 10 9 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 21 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 19 2 0 0 0 0 + 17 18 2 0 0 0 0 + 20 16 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 12 1 0 0 0 0 + 23 7 1 0 0 0 0 + 24 23 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 38 43 0 0 1 0 0 0 0 0999 V2000 + 113.9572 26.2102 -14.4112 C 0 0 0 0 0 2 0 0 0 0 0 0 + 113.0970 26.3162 -15.2516 C 0 0 1 0 0 0 0 0 0 0 0 0 + 114.3122 26.8234 -16.3583 C 0 0 0 0 0 1 0 0 0 0 0 0 + 113.0799 25.2105 -14.4175 O 0 0 0 0 0 0 0 0 0 0 0 0 + 111.8261 27.0992 -15.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 + 111.9634 28.1699 -16.0267 O 0 0 0 0 0 0 0 0 0 0 0 0 + 110.9046 26.9335 -14.4851 N 0 0 0 0 0 0 0 0 0 0 0 0 + 110.9729 26.2660 -13.5856 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.7803 26.1467 -12.7645 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.6023 26.7922 -13.0480 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3470 26.5720 -12.4875 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.5356 25.1225 -11.8950 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4267 24.4874 -12.5477 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1996 25.1757 -13.2970 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.1524 24.5433 -13.8382 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5549 22.8589 -14.0098 F 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4061 25.2006 -14.1371 F 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4656 23.6943 -12.8947 F 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8955 26.6061 -13.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7657 27.2171 -12.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8191 26.9138 -12.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7517 25.9839 -11.2442 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.6232 25.7726 -10.2300 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4317 24.8040 -9.5572 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1484 24.3712 -9.8226 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2786 23.3792 -9.3783 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.8436 23.5607 -9.6136 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.4686 24.2909 -10.6938 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3936 25.1111 -11.3335 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6865 25.2079 -10.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7845 27.8858 -12.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7790 28.0615 -11.9167 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1464 28.8242 -13.2337 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.3573 28.2934 -13.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9614 28.8388 -14.3536 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9908 27.1750 -12.6173 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.4861 27.8972 -13.8081 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.7221 28.0678 -14.5582 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 3 1 6 0 0 0 + 2 4 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 1 1 0 0 0 0 + 5 2 1 0 0 0 0 + 5 7 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 6 0 0 0 + 11 12 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 1 0 0 0 + 14 19 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 18 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 15 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 36 2 0 0 0 0 + 20 21 2 0 0 0 0 + 22 21 1 1 0 0 0 + 22 30 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 25 24 1 0 0 0 0 + 25 26 1 0 0 0 0 + 27 26 2 0 0 0 0 + 28 27 1 0 0 0 0 + 29 30 1 0 0 0 0 + 29 28 2 0 0 0 0 + 30 25 2 0 0 0 0 + 31 21 1 0 0 0 0 + 31 32 2 0 0 0 0 + 33 31 1 0 0 0 0 + 34 33 1 0 0 0 0 + 34 20 1 0 0 0 0 + 35 34 2 0 0 0 0 + 36 11 1 0 0 0 0 + 37 10 1 0 0 0 0 + 38 7 1 0 0 0 0 + 38 37 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 23 0 0 1 0 0 0 0 0999 V2000 + 100.1553 27.5666 -12.5589 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3918 27.7220 -12.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9616 28.6249 -13.3994 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3295 28.5118 -13.3192 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4262 27.3166 -12.4913 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.7580 27.1745 -11.7042 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7231 26.5484 -12.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7792 25.1178 -12.7672 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9434 24.4403 -13.0074 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.9014 25.1890 -13.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.0864 24.6226 -13.8819 O 0 0 0 0 0 1 0 0 0 0 0 0 + 107.7839 26.5881 -13.7629 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.6608 27.2677 -13.2391 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3717 26.8189 -12.0639 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.1053 25.6339 -11.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8779 25.2259 -10.9972 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5967 24.1219 -10.2018 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5417 23.3077 -9.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2340 22.0876 -9.0395 O 0 0 0 0 0 1 0 0 0 0 0 0 + 102.7079 23.6803 -9.7719 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9474 24.9409 -10.4777 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 14 1 0 0 0 0 + 5 6 1 1 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 10 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 7 2 0 0 0 0 + 14 15 1 6 0 0 0 + 15 16 2 0 0 0 0 + 15 21 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 20 18 1 0 0 0 0 + 21 20 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 24 0 0 1 0 0 0 0 0999 V2000 + 100.5940 27.8713 -11.8017 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6051 27.5253 -12.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4560 28.5236 -12.6402 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7479 28.0831 -12.8161 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4720 26.6988 -12.4795 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.3093 25.7764 -12.9113 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6510 25.7191 -12.4749 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.4591 25.8035 -13.4103 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5972 24.9798 -13.4797 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9730 24.3182 -12.3351 C 0 0 1 0 0 3 0 0 0 0 0 0 + 109.2113 23.8683 -12.0711 O 0 0 0 0 0 1 0 0 0 0 0 0 + 107.1114 24.3590 -11.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.4256 24.0030 -10.0461 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0335 25.2906 -11.1484 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.4140 26.4055 -11.9711 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.9258 25.2543 -11.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7464 25.2023 -10.7228 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2668 24.0590 -10.0398 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0937 22.9509 -9.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6649 21.8462 -8.9534 O 0 0 0 0 0 1 0 0 0 0 0 0 + 102.2644 23.1109 -9.7787 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6660 24.2246 -10.7858 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 15 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 6 0 0 0 + 5 15 1 0 0 0 0 + 7 6 1 6 0 0 0 + 7 14 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 1 0 0 0 + 10 12 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 13 2 0 0 0 0 + 15 16 1 1 0 0 0 + 16 22 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 19 2 0 0 0 0 + 22 21 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 24 0 0 0 0 0 0 0 0999 V2000 + 100.5461 27.5649 -12.7078 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6681 27.6016 -12.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4014 28.5678 -13.0832 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7282 28.3270 -12.8901 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6948 27.1193 -12.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9419 26.6618 -11.3447 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8572 26.0282 -12.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.9236 26.7356 -12.6679 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.9340 26.0461 -13.2788 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.8509 24.6206 -13.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.9965 23.9730 -13.7709 O 0 0 0 0 0 1 0 0 0 0 0 0 + 106.6809 23.9805 -13.2694 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.6146 24.6004 -12.8710 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5524 26.5928 -11.9058 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1401 25.4135 -11.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8377 25.1507 -11.0104 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3947 24.1999 -10.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.0561 24.0981 -9.9820 O 0 0 0 0 0 1 0 0 0 0 0 0 + 101.1820 23.2249 -9.5895 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5337 23.4352 -9.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3506 22.5771 -8.9756 O 0 0 0 0 0 1 0 0 0 0 0 0 + 102.9503 24.6287 -10.2543 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 14 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 10 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 7 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 22 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 19 2 0 0 0 0 + 20 19 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 20 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 20 0 0 1 0 0 0 0 0999 V2000 + 100.7360 27.8533 -11.9769 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5647 27.3646 -12.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5742 27.6842 -13.3406 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5766 26.8971 -13.1813 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2087 26.1020 -12.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2384 25.4401 -11.8754 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.1077 24.4982 -11.7244 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.4675 23.9855 -11.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3391 22.8038 -11.4654 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.8369 21.8874 -11.1606 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4900 20.7821 -11.1780 O 0 0 0 0 0 15 0 0 0 0 0 0 + 106.3126 22.8899 -11.0936 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6730 22.0436 -10.6605 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2654 23.9624 -11.2476 C 0 0 0 0 0 15 0 0 0 0 0 0 + 102.0427 26.2656 -11.7546 C 0 0 2 0 0 3 0 0 0 0 0 0 + 101.2975 25.5510 -10.9261 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.6454 24.8106 -10.2201 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.8318 23.9010 -9.5136 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.8359 22.9484 -9.0780 O 0 0 0 0 0 1 0 0 0 0 0 0 + 99.1981 24.1374 -9.5051 C 0 0 0 0 0 1 0 0 0 0 0 0 + 99.2391 25.1059 -10.0299 C 0 0 0 0 0 2 0 0 0 0 0 0 + 98.5712 24.9060 -9.8742 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0187 25.8716 -10.7296 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 15 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 15 1 0 0 0 0 + 7 8 3 0 0 0 0 + 8 12 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 13 1 0 0 0 0 + 12 13 1 0 0 0 0 + 15 16 1 6 0 0 0 + 16 23 1 1 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 20 1 0 0 0 0 + 23 21 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 26 27 0 0 1 0 0 0 0 0999 V2000 + 105.8367 29.8275 -13.4320 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.5358 29.8277 -13.4311 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9653 28.6982 -13.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5776 28.6044 -13.0776 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9206 27.4726 -12.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5709 27.4241 -12.9431 O 0 0 0 0 0 1 0 0 0 0 0 0 + 102.6478 26.2789 -12.7412 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0527 26.3239 -12.6635 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6688 27.6318 -12.7405 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.9898 25.1617 -12.5812 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.9657 24.0611 -12.2921 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9385 23.1864 -12.1002 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1970 22.4350 -10.7216 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.7088 21.1124 -11.2157 O 0 0 0 0 0 1 0 0 0 0 0 0 + 105.5598 22.5004 -9.7319 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.4783 21.3472 -8.8665 O 0 0 0 0 0 1 0 0 0 0 0 0 + 104.4781 23.0866 -9.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5435 22.3608 -9.5140 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6624 24.7810 -8.9045 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6387 25.2992 -8.9277 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.9906 24.5293 -9.4834 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.4879 25.4571 -10.5480 C 0 0 2 0 0 3 0 0 0 0 0 0 + 100.0162 25.7926 -10.2478 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.4725 24.6384 -11.6872 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0017 25.0576 -12.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9524 24.3613 -13.7117 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 9 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 7 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 10 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 6 0 0 0 + 13 15 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 16 1 6 0 0 0 + 17 19 1 0 0 0 0 + 18 17 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 1 0 0 0 + 22 21 1 0 0 0 0 + 24 22 1 0 0 0 0 + 25 7 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 40 43 0 0 1 0 0 0 0 0999 V2000 + 111.6378 29.4514 -17.5348 C 0 0 0 0 0 1 0 0 0 0 0 0 + 110.3272 30.1483 -17.9848 O 0 0 0 0 0 0 0 0 0 0 0 0 + 109.4663 30.4679 -16.9394 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.2398 30.8117 -17.3053 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.4152 30.7035 -16.4134 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.6027 30.5965 -15.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8594 30.5267 -14.0737 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7302 29.7272 -13.9967 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7006 29.8623 -14.2414 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.1042 29.2912 -13.4443 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4268 28.2436 -13.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8564 27.1948 -12.6803 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9227 26.7180 -13.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1767 26.4680 -13.9826 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7901 26.2608 -12.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4028 25.4974 -11.3488 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8102 24.5988 -10.5442 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.6673 23.5730 -10.1620 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.9551 22.5004 -9.7511 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0093 22.3422 -9.2103 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5469 21.5369 -9.5351 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1759 20.6386 -9.1864 C 0 0 2 0 0 0 0 0 0 0 0 0 + 100.9489 19.5581 -9.7466 C 0 0 1 0 0 3 0 0 0 0 0 0 + 100.3089 18.4748 -8.9506 C 0 0 2 0 0 3 0 0 0 0 0 0 + 99.1774 18.6350 -8.0806 C 0 0 2 0 0 3 0 0 0 0 0 0 + 98.1027 17.2700 -7.5503 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 98.8041 19.7279 -8.1698 C 0 0 0 0 0 2 0 0 0 0 0 0 + 97.2333 20.5760 -7.4900 C 0 0 0 0 0 1 0 0 0 0 0 0 + 96.4533 20.4629 -6.8906 F 0 0 0 0 0 0 0 0 0 0 0 0 + 96.4489 20.1081 -7.0452 F 0 0 0 0 0 15 0 0 0 0 0 0 + 96.5813 21.8977 -7.6165 F 0 0 0 0 0 15 0 0 0 0 0 0 + 100.0559 20.2721 -8.8097 C 0 0 1 0 0 0 0 0 0 0 0 0 + 100.3768 24.5941 -10.5639 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.7017 25.2543 -11.4383 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.7417 25.8613 -12.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1942 26.7454 -13.0908 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5920 28.5588 -13.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5399 27.8963 -13.6416 N 0 0 0 0 0 1 0 0 0 0 0 0 + 108.7355 30.2680 -14.6449 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.8412 30.1379 -15.6443 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 40 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 39 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 37 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 15 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 6 0 0 0 + 18 19 1 0 0 0 0 + 19 21 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 22 1 0 0 0 0 + 22 21 1 1 0 0 0 + 22 32 1 0 0 0 0 + 23 22 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 32 1 0 0 0 0 + 24 32 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 27 25 1 0 0 0 0 + 28 29 1 0 0 0 0 + 32 27 1 0 0 0 0 + 33 17 1 0 0 0 0 + 34 33 1 0 0 0 0 + 35 15 1 0 0 0 0 + 35 34 1 0 0 0 0 + 36 35 2 0 0 0 0 + 37 38 1 0 0 0 0 + 37 11 2 0 0 0 0 + 40 39 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 101.5704 27.0341 -12.2909 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3937 26.2399 -11.8244 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7089 26.3113 -12.0582 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3955 27.2853 -12.8162 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8437 28.4170 -13.2401 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5833 29.3754 -13.9581 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.8904 29.0904 -14.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6493 30.0515 -15.0336 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7981 29.8762 -15.2849 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1087 30.8433 -15.6376 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5150 27.9292 -13.8311 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.8041 27.1030 -13.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5850 25.5441 -12.8267 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0415 25.1078 -10.9497 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9743 24.2649 -10.5003 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6297 23.1264 -9.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6950 21.6965 -9.9233 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3153 22.9383 -9.4092 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3529 23.8407 -9.7925 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6808 24.9108 -10.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.6625 25.6950 -11.0589 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 14 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 7 11 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 8 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 12 4 1 0 0 0 0 + 14 20 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 18 1 0 0 0 0 + 17 16 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 24 0 0 0 0 0 0 0 0999 V2000 + 100.7223 28.2023 -12.6041 N 0 0 0 0 0 1 0 0 0 0 0 0 + 101.9008 27.5414 -12.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9942 28.1646 -13.0211 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9216 27.4207 -13.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2565 27.5888 -13.4733 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7431 28.7555 -13.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0036 28.7170 -14.6171 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.6020 29.7875 -15.2244 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8504 30.8457 -15.2118 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.6749 30.8988 -14.5766 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9537 29.9209 -14.1546 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6388 25.7534 -12.5717 S 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0610 26.3066 -12.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1071 25.5117 -11.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9459 25.8399 -11.2356 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4644 24.2669 -10.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6722 23.2998 -10.4358 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9811 22.1800 -9.8694 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2388 21.8887 -9.4488 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0918 22.8869 -9.3351 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7097 24.0528 -9.9177 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3866 24.7257 -10.1987 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 13 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 12 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 6 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 21 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 21 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 11 11 0 0 0 0 0 0 0 0999 V2000 + 100.1572 28.8851 -12.4998 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.4287 28.0071 -12.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7066 27.7353 -13.1384 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2397 26.5271 -12.7741 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8111 25.7837 -11.7695 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2812 24.5125 -11.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1442 24.0311 -11.8523 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4978 23.7194 -10.3543 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2231 23.7653 -8.9145 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6868 26.2884 -11.1537 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0454 27.2996 -11.6833 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 10 1 0 0 0 0 + 6 8 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 1 0 0 0 0 + 11 10 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 16 17 0 0 1 0 0 0 0 0999 V2000 + 101.2302 23.0569 -9.1445 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2730 23.1900 -9.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1188 22.1065 -9.8587 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4710 21.4821 -9.9918 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3274 24.3873 -10.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4559 24.4809 -11.5222 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2492 25.3996 -12.5010 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5389 26.5741 -12.2780 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.7629 27.7946 -13.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9819 27.9091 -13.9515 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1960 28.9173 -14.8987 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5236 29.9529 -14.7916 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5066 29.8274 -14.0063 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8805 28.7969 -13.2045 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3687 26.3622 -11.5574 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.4260 25.3202 -10.6586 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 16 2 0 0 0 0 + 5 2 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 6 0 0 0 + 8 15 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 9 1 0 0 0 0 + 15 16 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 11 11 0 0 1 0 0 0 0 0999 V2000 + 103.8056 23.8469 -11.5045 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0023 24.5729 -11.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5323 24.2206 -9.8554 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.8344 23.7255 -9.2526 I 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6459 25.9010 -11.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5046 26.4047 -12.4804 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2220 27.8456 -12.6371 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.9415 28.1232 -12.9612 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.2988 29.5607 -14.1816 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8402 27.4461 -12.2556 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.4057 26.3306 -11.6895 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 11 2 0 0 0 0 + 5 2 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 1 0 0 0 + 8 7 1 0 0 0 0 + 8 10 1 0 0 0 0 + 10 11 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 23 0 0 0 0 0 0 0 0999 V2000 + 102.1758 24.6068 -12.6833 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9163 24.7818 -11.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9282 26.1441 -11.2581 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2356 26.7848 -12.7274 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4759 27.7207 -13.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2084 27.8869 -12.9390 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3553 28.6189 -13.6916 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1438 29.7753 -14.3475 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2243 30.2925 -14.8810 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.5410 29.8300 -14.6896 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.7734 28.5724 -14.1651 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.6509 28.0391 -13.6129 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6071 26.8149 -12.9795 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5015 26.2616 -12.6071 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3472 23.8412 -10.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4287 24.0886 -9.4659 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3477 23.0376 -8.6232 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5351 21.7628 -9.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6725 20.1322 -8.2505 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0958 21.6456 -10.0299 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8567 22.5612 -10.9725 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 15 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 4 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 5 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 4 1 0 0 0 0 + 13 14 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 17 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 18 2 0 0 0 0 + 21 15 2 0 0 0 0 + 21 20 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 12 10 0 0 0 0 0 0 0 0999 V2000 + 103.1179 25.8851 -11.9653 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4485 24.6850 -11.9575 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5543 24.5746 -11.2374 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1598 24.4060 -11.4866 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7370 23.3718 -11.1183 O 0 0 0 0 0 1 0 0 0 0 0 0 + 103.3846 25.5665 -12.0091 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5294 25.6365 -12.7502 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.5369 26.4242 -12.6218 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4424 27.4470 -12.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8733 28.2430 -12.0157 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7524 27.6399 -12.0833 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.3327 26.5662 -11.4397 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 3 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 1 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 11 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 12 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 13 13 0 0 0 0 0 0 0 0999 V2000 + 107.7321 30.4490 -13.9058 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.2648 29.2495 -13.5954 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0192 29.1354 -13.5104 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6022 27.9573 -13.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4745 26.8963 -12.8761 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1272 26.0934 -12.4501 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1385 27.8434 -12.8909 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2387 28.9026 -13.0961 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8680 28.7594 -12.8145 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4445 27.5656 -12.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8110 27.1589 -11.7069 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3574 26.4265 -12.3992 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6172 26.6178 -12.7390 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 7 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 13 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 12 1 0 0 0 0 + 10 11 1 0 0 0 0 + 13 12 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 12 12 0 0 0 0 0 0 0 0999 V2000 + 99.4663 29.1243 -12.7406 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.4119 28.6165 -12.6303 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2415 27.5589 -12.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6976 26.7945 -11.4579 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5204 25.7007 -10.8073 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.4952 25.3549 -11.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7846 24.0519 -10.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1594 23.3148 -11.0612 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9426 23.5782 -9.3544 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9434 22.3073 -9.8563 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0952 26.1529 -11.9407 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7703 27.5106 -12.2798 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 9 1 0 0 0 0 + 8 7 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 6 2 0 0 0 0 + 12 3 1 0 0 0 0 + 12 11 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 13 12 0 0 1 0 0 0 0 0999 V2000 + 105.4528 30.5217 -13.8476 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5696 29.7461 -13.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6060 28.8539 -13.2914 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.5681 28.4157 -13.7624 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3142 27.0948 -13.3485 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5558 26.5326 -12.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3030 25.1300 -11.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7605 24.2544 -12.1431 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3762 25.0527 -10.7321 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.7527 24.2835 -9.1655 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2494 23.2923 -10.2865 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0803 27.2639 -11.5609 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0866 28.2167 -12.2905 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 3 0 0 0 0 + 3 2 1 6 0 0 0 + 3 13 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 12 1 0 0 0 0 + 7 9 1 0 0 0 0 + 8 7 2 0 0 0 0 + 11 10 1 0 0 0 0 + 13 12 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 14 14 0 0 1 0 0 0 0 0999 V2000 + 103.2416 22.4268 -11.4018 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1862 23.3867 -10.7605 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0809 23.1844 -9.2743 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3286 23.0465 -8.5199 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0113 24.7506 -11.3405 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.7642 25.7096 -10.5688 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.4175 26.5118 -11.0667 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.8657 27.0722 -12.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1589 28.3125 -12.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5023 28.7139 -13.7296 F 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9737 28.3157 -12.2221 F 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5684 29.2659 -12.3250 F 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7435 26.5506 -12.8570 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3349 25.2601 -12.5068 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 2 1 1 0 0 0 + 5 6 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 8 2 0 0 0 0 + 14 5 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 15 14 0 0 0 0 0 0 0 0999 V2000 + 102.0826 24.0641 -9.4127 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8390 24.0894 -10.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7470 25.2542 -11.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8639 25.6169 -12.1611 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6391 26.6811 -12.9402 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7219 27.6346 -12.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6316 28.8247 -13.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5150 28.8638 -14.4699 F 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9796 29.7951 -13.3680 F 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3813 29.1595 -13.7337 F 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7055 27.3667 -11.8350 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8661 26.1035 -11.1203 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3085 22.8953 -10.4748 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.3855 22.4188 -11.1901 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6333 22.7179 -10.5779 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 12 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 11 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 10 7 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 2 1 0 0 0 0 + 14 15 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 16 17 0 0 0 0 0 0 0 0999 V2000 + 105.1299 21.5612 -10.6285 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4761 22.3134 -9.9565 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0534 21.8788 -8.8252 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.4208 20.9157 -8.8986 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1187 23.6205 -10.6326 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7566 24.0942 -11.6258 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.4624 25.2860 -12.1665 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5288 25.9614 -11.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2685 27.1288 -12.5558 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2136 27.3883 -13.5921 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.1090 28.0100 -13.0193 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0732 29.0927 -13.2082 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3315 29.1501 -13.0908 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5612 28.0249 -11.9319 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8237 25.4689 -10.6360 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0778 24.3154 -10.0892 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 16 1 0 0 0 0 + 5 2 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 15 1 0 0 0 0 + 9 14 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 14 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 16 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 12 11 0 0 0 0 0 0 0 0999 V2000 + 103.9057 23.9102 -11.6495 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9947 24.6733 -11.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8843 25.9585 -12.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1030 26.9381 -11.8826 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0045 28.1236 -12.7241 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0922 28.4185 -13.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2503 30.0494 -14.1745 I 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0228 27.3887 -13.6277 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9008 26.1673 -13.1275 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.8913 24.2487 -10.6195 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.4029 25.1084 -10.3942 Br 0 0 0 0 0 15 0 0 0 0 0 0 + 101.4576 24.3984 -9.5392 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 10 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 6 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 3 1 0 0 0 0 + 10 12 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 12 12 0 0 0 0 0 0 0 0999 V2000 + 103.9979 28.1225 -14.5302 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3013 27.7967 -13.6855 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4682 27.2646 -12.6457 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2900 27.9924 -12.4775 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3651 27.6229 -11.5644 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6262 26.4553 -10.8482 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8102 25.7446 -10.9416 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0184 24.5725 -10.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0816 24.1071 -9.4210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2265 23.9980 -10.0384 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9104 22.8874 -10.8779 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6348 26.1048 -11.9587 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 3 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 12 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 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0 0 0 + 8 10 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 12 1 0 0 0 0 + 13 7 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 14 14 0 0 0 0 0 0 0 0999 V2000 + 100.9046 28.2826 -12.7240 N 0 0 0 0 0 1 0 0 0 0 0 0 + 101.8512 27.4721 -12.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1374 27.5159 -12.8537 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4679 28.7793 -14.3235 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0801 26.5895 -12.4268 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7754 25.6327 -11.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7886 24.5720 -11.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3047 23.4828 -10.8799 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2089 24.7593 -11.1703 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3532 25.5751 -9.7291 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1435 26.0942 -11.3399 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5034 25.5681 -11.1340 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5746 26.5338 -11.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9321 26.3328 -10.6289 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 13 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 12 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 8 2 0 0 0 0 + 9 10 1 0 0 0 0 + 11 9 1 0 0 0 0 + 13 12 2 0 0 0 0 + 13 14 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 11 11 0 0 0 0 0 0 0 0999 V2000 + 102.0581 28.4116 -13.7478 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3695 27.5910 -12.9252 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7170 27.0736 -12.8714 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7225 27.7317 -13.5555 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9971 27.1654 -13.5605 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2020 25.8956 -13.0339 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.0814 25.2514 -12.5235 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9396 25.9165 -12.3299 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4738 26.9720 -12.0056 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4280 28.4726 -11.4080 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5038 25.8766 -11.9214 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 9 1 0 0 0 0 + 3 8 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 9 11 1 0 0 0 0 + 9 10 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 14 15 0 0 0 0 0 0 0 0999 V2000 + 104.6112 29.1614 -14.0811 N 0 0 0 0 0 1 0 0 0 0 0 0 + 103.5207 28.5179 -13.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2935 29.1040 -13.6584 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2311 28.5531 -13.0369 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2723 27.4339 -12.3247 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4545 26.8113 -12.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5854 27.3035 -12.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6354 26.4658 -12.6372 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1118 25.4554 -11.9597 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7908 25.6296 -11.7163 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0806 24.7247 -10.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5314 23.7105 -10.5383 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6158 25.0415 -11.0319 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.9933 25.5583 -9.6310 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 7 1 0 0 0 0 + 3 2 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 10 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 11 1 0 0 0 0 + 13 14 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 19 21 0 0 1 0 0 0 0 0999 V2000 + 101.1077 23.7671 -10.8282 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.0955 24.6861 -11.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0258 24.2165 -11.8045 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6935 26.0510 -11.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4543 26.9752 -12.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8583 26.8872 -12.4909 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.7320 26.2324 -11.6334 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9020 26.1182 -12.5364 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0043 27.2464 -12.9845 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1735 27.9439 -13.4047 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9359 29.2598 -13.8578 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.8110 29.9132 -13.5889 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.7101 29.1098 -13.0661 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.7439 27.7681 -12.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5558 28.0383 -12.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8136 28.8411 -13.6284 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3343 27.7623 -12.4134 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.3241 26.5528 -11.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.4038 25.9258 -11.2638 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 2 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 1 0 0 0 + 6 7 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 14 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 6 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 5 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 4 1 0 0 0 0 + 18 19 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 20 22 0 0 0 0 0 0 0 0999 V2000 + 102.4034 23.9816 -11.1270 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4298 24.7758 -10.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0906 24.2533 -10.4045 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.5229 23.2703 -9.2628 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3173 25.9990 -11.7705 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2502 26.6260 -12.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5485 26.3391 -12.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3685 25.5913 -11.2991 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7551 25.3913 -11.6045 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8818 26.0672 -12.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2275 25.7076 -12.9958 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3580 26.0992 -13.7568 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2704 26.6665 -14.3790 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.8842 27.4809 -13.9509 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5841 26.7244 -13.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7280 27.8911 -12.7299 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2393 28.7672 -13.2851 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4494 27.8907 -12.4712 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.1735 26.7803 -11.7083 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.0844 26.4554 -11.2372 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 19 1 0 0 0 0 + 5 2 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 10 1 0 0 0 0 + 15 7 2 0 0 0 0 + 16 18 1 0 0 0 0 + 16 6 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 23 0 0 0 0 0 0 0 0999 V2000 + 98.9586 23.2207 -8.7829 C 0 0 0 0 0 1 0 0 0 0 0 0 + 100.2434 23.0886 -9.2508 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6961 24.0941 -10.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9844 23.9868 -10.5338 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5306 24.9974 -11.3124 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8004 26.0994 -11.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3265 27.1790 -12.3679 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5814 28.2895 -12.7980 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2679 29.1341 -13.4536 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5724 28.5861 -13.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7437 29.0502 -14.1042 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9078 28.3686 -13.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1879 28.8154 -14.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.1635 28.0081 -14.5355 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1913 29.9394 -15.3218 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.8808 31.2446 -14.1804 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8967 27.0704 -13.3209 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.7515 26.5977 -12.7114 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5922 27.3561 -12.8023 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4315 26.1552 -11.2873 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.9047 25.1515 -10.4461 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 20 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 10 19 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 17 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 18 2 0 0 0 0 + 19 7 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 3 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 20 21 0 0 1 0 0 0 0 0999 V2000 + 101.0870 24.1242 -10.3640 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.0602 24.8165 -11.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9425 24.3406 -11.3460 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8032 26.1576 -11.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6892 26.8771 -12.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0707 26.7768 -12.5052 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.8341 27.8739 -12.6463 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0243 27.6533 -12.7875 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8699 28.6679 -13.4125 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.2203 26.3934 -12.6019 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.3604 25.5893 -12.7323 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1093 24.1779 -12.3104 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2299 23.6066 -12.5612 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.2456 24.9911 -11.3513 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0633 25.8684 -12.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8936 28.0403 -12.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2689 28.8630 -13.6640 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6445 27.9511 -12.4662 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.5286 26.7924 -11.8219 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.4998 26.3304 -11.2968 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 2 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 1 0 0 0 + 6 15 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 1 0 0 0 + 10 15 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 12 2 0 0 0 0 + 15 14 2 0 0 0 0 + 16 18 1 0 0 0 0 + 16 5 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 4 1 0 0 0 0 + 19 20 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 23 0 0 1 0 0 0 0 0999 V2000 + 107.1750 24.7168 -11.5177 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.7092 25.0685 -11.4009 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9166 25.9481 -11.9941 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5757 25.7941 -11.7594 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5109 26.6184 -12.1219 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.4738 27.5631 -12.9300 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.4844 27.7979 -13.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9858 26.7497 -14.4277 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5410 28.7825 -14.6615 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6443 29.5960 -14.1812 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2602 28.2546 -12.8595 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1883 29.3829 -13.3809 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3922 27.4314 -12.2010 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.1306 26.5980 -11.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7004 25.7291 -11.2517 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6278 24.8334 -10.9223 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6808 23.8818 -10.5738 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7951 22.7008 -9.8702 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9361 22.6075 -9.3814 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.1332 23.3641 -9.7007 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.9540 24.4230 -10.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 21 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 16 1 0 0 0 0 + 5 4 1 1 0 0 0 + 5 14 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 11 1 0 0 0 0 + 6 5 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 1 0 0 0 0 + 9 7 1 0 0 0 0 + 11 13 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 16 21 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 111.1979 29.4745 -17.9466 C 0 0 0 0 0 1 0 0 0 0 0 0 + 111.0082 29.5857 -16.9450 O 0 0 0 0 0 0 0 0 0 0 0 0 + 109.9087 29.6074 -16.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.7938 29.9982 -16.3792 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.8480 30.3746 -15.3246 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9009 29.5185 -14.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.9734 28.9356 -13.2579 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.7074 28.6796 -13.6660 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8169 27.9657 -12.9337 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1214 26.9158 -12.1902 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5451 28.4601 -13.1622 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3527 27.8974 -12.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3386 26.6731 -11.9269 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1538 26.2189 -11.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0582 25.0507 -10.6027 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9265 24.1532 -9.8698 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0142 26.9546 -11.6269 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.1500 28.1703 -12.3505 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2904 28.6562 -12.8299 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.9116 29.0784 -13.9130 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.9518 29.2085 -14.8095 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 21 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 20 2 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 3 0 0 0 0 + 17 14 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 12 2 0 0 0 0 + 19 18 1 0 0 0 0 + 21 20 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 26 0 0 0 0 0 0 0 0999 V2000 + 113.1510 31.9047 -16.9252 C 0 0 0 0 0 15 0 0 0 0 0 0 + 111.9525 31.0748 -18.1228 O 0 0 0 0 0 1 0 0 0 0 0 0 + 110.8714 31.1544 -17.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.0687 30.5023 -17.6717 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.0245 30.1351 -17.0238 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.4992 30.6817 -16.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2823 30.6402 -15.2113 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8382 29.4924 -14.6489 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5726 29.3402 -14.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7093 30.1586 -14.2248 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3758 28.2530 -13.4814 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.1767 27.7754 -13.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0644 28.1778 -13.0767 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2148 27.2822 -12.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8550 27.4596 -12.2043 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.1492 26.4766 -11.4800 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7962 25.2845 -11.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1795 24.3206 -10.1931 N 0 0 0 0 0 0 0 0 0 0 0 0 + 99.0037 24.6003 -9.8107 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6787 23.4274 -9.7733 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0596 25.0315 -11.4550 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7598 26.0853 -12.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3736 25.9822 -12.6079 S 0 0 0 0 0 0 0 0 0 0 0 0 + 109.3925 31.3862 -15.2507 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.6158 31.6485 -15.6961 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 24 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 11 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 23 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 22 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 20 2 0 0 0 0 + 21 17 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 25 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 25 0 0 1 0 0 0 0 0999 V2000 + 108.4853 19.1077 -11.5762 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.4513 20.0138 -11.6038 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.3931 21.2574 -11.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.0577 22.3495 -12.1690 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.5517 23.6004 -12.4629 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.7497 23.8476 -12.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0927 25.0232 -13.0991 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7185 24.9766 -12.8530 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.8752 25.7362 -13.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7544 26.5730 -14.3485 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6172 26.0124 -12.7863 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7446 27.1110 -12.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3799 28.0242 -12.4643 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.9244 28.0217 -12.2844 C 0 0 1 0 0 3 0 0 0 0 0 0 + 99.8480 28.4783 -11.8738 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.1388 29.8705 -12.0797 N 0 0 0 0 0 1 0 0 0 0 0 0 + 97.5581 29.2683 -11.4350 N 0 0 0 0 0 2 0 0 0 0 0 0 + 98.2912 28.6240 -10.9104 N 0 0 0 0 0 2 0 0 0 0 0 0 + 99.3923 27.5861 -10.9764 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.7391 28.7679 -12.9854 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0415 28.4622 -14.2812 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6545 27.6742 -14.1041 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.4570 22.8270 -11.7671 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.0094 21.6624 -11.4787 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 24 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 11 1 0 0 0 0 + 10 9 2 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 1 0 0 0 + 15 19 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 14 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 12 2 0 0 0 0 + 23 24 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 30 0 0 0 0 0 0 0 0999 V2000 + 112.5245 32.0292 -18.5533 C 0 0 0 0 0 1 0 0 0 0 0 0 + 111.8248 32.8281 -17.3759 O 0 0 0 0 0 0 0 0 0 0 0 0 + 110.4342 32.2185 -17.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.7658 33.0608 -15.9572 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.9701 32.3586 -15.2752 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.7294 31.1273 -15.6682 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.2599 30.2338 -14.5684 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8860 30.0448 -14.5241 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3394 29.0612 -13.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1078 28.0555 -13.4882 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0735 29.2133 -13.5480 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0851 28.4087 -13.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8760 28.7629 -13.1947 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1050 27.7768 -12.6496 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7734 27.7280 -12.3427 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2096 26.6290 -11.6049 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9198 25.5005 -11.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4463 24.3815 -10.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9750 23.2979 -10.0706 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1593 22.5716 -9.1792 N 0 0 0 0 0 0 0 0 0 0 0 0 + 99.1609 23.1984 -8.9224 N 0 0 0 0 0 0 0 0 0 0 0 0 + 99.2847 24.4368 -9.6631 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1898 25.4306 -11.6716 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7557 26.6006 -12.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3947 26.6988 -12.8051 S 0 0 0 0 0 0 0 0 0 0 0 0 + 109.4602 30.4774 -16.6340 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.2668 31.0666 -17.3001 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 25 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 24 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 22 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 17 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 24 1 0 0 0 0 + 26 6 2 0 0 0 0 + 27 3 2 0 0 0 0 + 27 26 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 26 27 0 0 1 0 0 0 0 0999 V2000 + 110.9546 19.0530 -9.9705 C 0 0 0 0 0 1 0 0 0 0 0 0 + 110.6445 19.7071 -10.3064 O 0 0 0 0 0 0 0 0 0 0 0 0 + 110.1013 20.8819 -11.0204 C 0 0 1 0 0 3 0 0 0 0 0 0 + 110.2633 21.6778 -12.3031 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.5244 22.3051 -12.5240 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.3885 22.0531 -12.0587 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.6135 22.9748 -12.4555 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8968 23.5900 -12.2741 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4335 24.5991 -12.9403 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8933 25.1555 -13.8469 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0395 25.1811 -12.3852 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3659 26.2959 -12.8163 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4795 26.7167 -12.3562 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6423 27.6939 -12.8204 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.2641 27.8523 -12.3014 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.9475 26.9565 -11.4190 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.8397 26.6698 -10.9040 C 0 0 0 0 0 2 0 0 0 0 0 0 + 98.9235 27.6096 -11.3528 C 0 0 1 0 0 3 0 0 0 0 0 0 + 98.7541 27.9430 -11.5219 N 0 0 0 0 0 2 0 0 0 0 0 0 + 99.7439 27.8691 -11.7811 C 0 0 0 0 0 1 0 0 0 0 0 0 + 99.5542 28.9813 -12.4414 F 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9587 28.4908 -13.6365 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.1625 28.1825 -13.8480 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7260 27.2015 -13.6216 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.2753 21.4449 -11.2090 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.0968 20.6083 -10.7406 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 26 1 0 0 0 0 + 3 2 1 6 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 25 1 0 0 0 0 + 7 8 2 0 0 0 0 + 9 11 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 1 1 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 20 1 6 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 21 19 1 0 0 0 0 + 22 14 1 0 0 0 0 + 23 22 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 12 2 0 0 0 0 + 25 26 1 0 0 0 0 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-13.5017 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9674 29.1245 -13.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9077 30.0836 -14.8539 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9190 30.4696 -15.3274 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1078 30.5627 -15.2496 O 0 0 0 0 0 1 0 0 0 0 0 0 + 105.2045 28.8299 -13.2875 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.5420 27.8066 -12.4648 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.9201 27.6258 -12.1184 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.0327 28.5826 -12.3296 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9870 27.3172 -12.0702 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5414 26.8798 -12.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8311 25.6563 -11.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0478 25.2537 -11.4191 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 2 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 6 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 22 2 0 0 0 0 + 10 8 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 17 2 0 0 0 0 + 13 11 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 14 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 22 1 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0 0 0 0 + 3 5 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 18 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 12 17 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 9 2 0 0 0 0 + 18 20 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 29 1 0 0 0 0 + 21 20 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 24 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 28 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 2 0 0 0 0 + 25 27 1 0 0 0 0 + 29 28 1 0 0 0 0 + 30 29 1 0 0 0 0 + 30 31 1 0 0 0 0 + 32 30 1 0 0 0 0 + 32 31 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 32 0 0 0 0 0 0 0 0999 V2000 + 100.7130 26.0573 -10.9696 N 0 0 0 0 0 1 0 0 0 0 0 0 + 102.1566 25.8626 -10.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6625 25.2071 -9.7257 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0758 24.9711 -8.5943 F 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0873 25.0927 -9.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6022 24.5010 -8.4367 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8695 24.1431 -8.5437 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0089 22.7395 -8.3959 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7548 21.7024 -9.7074 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4682 22.2819 -10.8224 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8428 22.3092 -11.9730 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6712 22.9211 -11.8550 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8409 22.0318 -10.9948 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4212 21.7033 -9.8363 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.9856 25.6623 -10.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3953 25.6442 -10.3281 F 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4767 26.3691 -11.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0690 26.5541 -11.7028 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5721 27.6377 -12.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4445 27.7014 -12.9693 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6096 28.3999 -13.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3183 29.4247 -14.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3117 29.8498 -14.6571 O 0 0 0 0 0 1 0 0 0 0 0 0 + 104.3418 29.6657 -15.2650 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8974 28.1553 -13.1262 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.3752 27.0544 -12.4217 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8033 26.6302 -12.7002 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8327 25.2984 -13.7011 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7537 26.9640 -13.7603 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 5 2 0 0 0 0 + 3 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 9 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 5 1 0 0 0 0 + 17 15 2 0 0 0 0 + 18 17 1 0 0 0 0 + 18 2 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 25 2 0 0 0 0 + 21 19 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 22 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 17 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 28 1 0 0 0 0 + 29 27 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 32 0 0 0 0 0 0 0 0999 V2000 + 100.8979 27.1487 -12.2072 N 0 0 0 0 0 1 0 0 0 0 0 0 + 102.2351 26.6832 -12.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4654 25.5281 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+ + OpenBabel12012221253D + + 30 33 0 0 0 0 0 0 0 0999 V2000 + 100.4486 27.2111 -11.9349 N 0 0 0 0 0 1 0 0 0 0 0 0 + 101.7492 26.8086 -11.8889 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0184 25.6567 -11.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0369 24.9984 -10.6192 F 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3395 25.1963 -11.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4621 24.1211 -10.2684 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6593 23.7570 -9.9140 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6833 22.4459 -9.3894 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.9877 22.1337 -8.4915 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4350 20.7175 -8.0961 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9446 20.6664 -7.0220 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5855 19.6710 -6.2708 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7181 18.5668 -6.8830 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5695 18.4962 -7.7646 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1118 19.5205 -8.6511 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3448 25.8003 -11.9289 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5390 25.3390 -11.9324 F 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0531 26.9279 -12.7332 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7604 27.4373 -12.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3775 28.5585 -13.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4313 29.0841 -13.6062 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4873 29.1098 -14.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4701 30.1362 -15.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3532 30.6440 -16.1566 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4459 30.5459 -15.5572 O 0 0 0 0 0 1 0 0 0 0 0 0 + 104.6603 28.6604 -14.2502 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.0328 27.6033 -13.4839 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3873 27.2286 -13.4859 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.4510 27.8529 -14.3123 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3352 26.5882 -13.6035 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 5 2 0 0 0 0 + 3 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 10 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 5 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 16 2 0 0 0 0 + 19 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0 0 1 0 0 0 0 0 0 + 112.7798 22.6050 -7.6161 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.2503 23.7769 -7.7000 C 0 0 0 0 0 3 0 0 0 0 0 0 + 111.3956 24.0160 -8.1558 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.6276 26.9555 -13.2973 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.7477 25.4006 -13.0356 F 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1830 26.9180 -13.2296 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.3367 27.2897 -12.9413 C 0 0 1 0 0 3 0 0 0 0 0 0 + 100.9453 27.1160 -12.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8964 27.6008 -12.5547 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6566 26.0914 -12.0802 C 0 0 0 0 0 1 0 0 0 0 0 0 + 99.6695 25.1243 -11.2137 C 0 0 0 0 0 1 0 0 0 0 0 0 + 99.3870 25.0456 -10.6931 O 0 0 0 0 0 0 0 0 0 0 0 0 + 98.6499 25.0351 -10.8436 O 0 0 0 0 0 1 0 0 0 0 0 0 + 101.6326 26.8735 -12.8040 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3560 26.8548 -13.2833 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.1030 27.9152 -14.4872 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.2658 28.8463 -15.6107 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.4529 28.0645 -14.4187 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 20 1 0 0 0 0 + 3 5 1 1 0 0 0 + 3 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 1 1 0 0 0 + 11 12 1 0 0 0 0 + 11 16 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 13 1 6 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 6 0 0 0 + 17 18 1 6 0 0 0 + 17 3 1 0 0 0 0 + 20 27 1 6 0 0 0 + 21 23 1 0 0 0 0 + 22 21 2 0 0 0 0 + 24 25 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 21 1 0 0 0 0 + 28 19 1 0 0 0 0 + 28 20 1 0 0 0 0 + 29 30 1 1 0 0 0 + 29 31 1 0 0 0 0 + 29 17 1 0 0 0 0 + 31 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 0 0 0 0 0 0999 V2000 + 101.1165 27.8968 -12.4263 N 0 0 0 0 0 1 0 0 0 0 0 0 + 102.2408 27.1329 -12.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2984 27.8559 -12.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1702 29.1461 -13.0423 F 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3744 27.3940 -12.9064 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5158 28.1925 -13.3284 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4102 29.4511 -13.4660 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7054 30.3331 -13.2012 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6747 30.3207 -14.3288 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.9438 30.6463 -13.8329 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.5416 30.9927 -14.9157 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.1156 31.4698 -15.0940 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.8034 31.2674 -14.8808 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6286 25.9290 -12.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6745 25.3757 -12.9455 F 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5896 25.2090 -11.9192 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4160 25.9435 -11.8455 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2755 25.2953 -11.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2483 25.8353 -11.0820 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5827 23.9668 -10.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6223 23.1878 -9.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8945 22.0950 -9.1942 O 0 0 0 0 0 1 0 0 0 0 0 0 + 99.4444 23.7664 -9.5765 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7578 23.4309 -10.5834 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7547 23.9279 -11.3460 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9336 23.0773 -11.6404 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.2582 21.6834 -11.1886 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9449 22.6165 -12.1141 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 17 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 3 1 0 0 0 0 + 5 14 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 9 1 0 0 0 0 + 14 16 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 25 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 23 2 0 0 0 0 + 21 22 1 0 0 0 0 + 24 20 2 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 1 0 0 0 0 + 26 27 1 0 0 0 0 + 28 26 1 0 0 0 0 + 28 27 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 31 0 0 0 0 0 0 0 0999 V2000 + 101.1649 27.6440 -12.4304 N 0 0 0 0 0 1 0 0 0 0 0 0 + 102.4458 27.0737 -12.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5064 27.7748 -12.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0643 28.8788 -13.2024 F 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6713 27.3466 -12.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6980 28.2092 -12.9140 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4381 29.4979 -13.3694 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3803 30.4321 -13.4789 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2205 29.9538 -14.8972 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.4310 30.5918 -14.5826 N 0 0 0 0 0 0 0 0 0 0 0 0 + 109.1761 30.5303 -13.4009 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.2090 30.8227 -14.5282 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.4057 31.2633 -15.1778 N 0 0 0 0 0 2 0 0 0 0 0 0 + 108.9096 31.6265 -15.1177 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.9591 26.0356 -12.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0946 25.4348 -12.1618 F 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9294 25.3737 -11.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6482 25.9260 -11.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4731 25.2093 -10.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4091 25.7501 -10.9247 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7843 23.9423 -10.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7335 23.1020 -9.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.6196 23.4512 -9.3651 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1850 21.9189 -9.1149 O 0 0 0 0 0 1 0 0 0 0 0 0 + 103.0072 23.5303 -10.0565 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0995 24.1661 -10.5678 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4016 23.5684 -10.3068 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4836 23.2430 -10.2352 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7428 22.4458 -9.2681 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 18 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 15 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 10 1 0 0 0 0 + 15 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 26 1 0 0 0 0 + 18 17 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 21 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 25 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 22 24 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 34 37 0 0 0 0 0 0 0 0999 V2000 + 101.3371 28.7636 -13.0892 N 0 0 0 0 0 1 0 0 0 0 0 0 + 102.3760 27.9124 -12.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0886 26.7563 -12.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8300 26.5772 -11.6594 F 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0854 25.8959 -11.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7845 24.8114 -10.8495 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8536 23.9899 -10.4609 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4796 22.8706 -9.5509 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3977 21.6243 -9.6891 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3146 20.6251 -8.8373 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0217 20.8185 -7.5073 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5201 19.6603 -6.6685 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4501 18.6010 -6.8509 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0303 18.2651 -8.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0530 17.1547 -8.6753 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6702 16.8871 -10.2951 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0349 17.6847 -11.1397 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.4741 18.7970 -10.7355 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2875 19.2727 -9.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4317 26.1252 -12.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3237 25.1930 -12.1258 F 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7937 27.2885 -12.8436 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7852 28.1834 -13.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1219 29.3563 -14.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3364 30.1301 -14.3753 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5406 29.4964 -14.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2897 30.4402 -15.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.4119 30.6887 -15.4654 O 0 0 0 0 0 1 0 0 0 0 0 0 + 105.3590 31.0222 -16.0364 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4208 28.6679 -13.8949 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1344 27.5741 -13.1113 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2062 26.6727 -12.8401 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9289 25.9567 -12.5633 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.6815 26.8877 -13.0483 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 5 2 0 0 0 0 + 3 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 18 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 10 2 0 0 0 0 + 19 14 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 5 1 0 0 0 0 + 22 20 2 0 0 0 0 + 23 22 1 0 0 0 0 + 23 2 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 24 1 0 0 0 0 + 26 30 2 0 0 0 0 + 27 26 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 27 2 0 0 0 0 + 30 31 1 0 0 0 0 + 31 22 1 0 0 0 0 + 31 32 1 0 0 0 0 + 32 33 1 0 0 0 0 + 34 33 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 28 0 0 1 0 0 0 0 0999 V2000 + 102.0140 24.1634 -12.3125 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8531 24.5927 -12.3900 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8699 26.3659 -13.1220 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2504 27.5607 -14.0677 F 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7063 26.9637 -12.8703 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.8618 28.1626 -13.4365 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2127 28.2195 -12.6959 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.5000 28.8641 -11.9800 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0093 29.1214 -12.6539 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9816 29.7098 -13.1340 C 0 0 2 0 0 3 0 0 0 0 0 0 + 99.4875 29.7398 -12.6590 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.0567 29.9976 -12.7626 N 0 0 0 0 0 1 0 0 0 0 0 0 + 99.9124 29.8185 -13.1646 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0348 29.8558 -14.2183 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.2428 26.1662 -12.0015 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.5822 26.6441 -11.2407 F 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4470 24.9182 -11.6634 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.0173 24.0642 -12.0618 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.3067 22.2840 -11.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9994 21.5084 -11.4182 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2205 22.0157 -11.1816 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.8065 21.0671 -11.2908 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.7309 20.8601 -11.0024 O 0 0 0 0 0 1 0 0 0 0 0 0 + 105.3554 19.9802 -10.8974 O 0 0 0 0 0 1 0 0 0 0 0 0 + 106.0361 23.0591 -11.0798 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5733 24.3105 -10.9995 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2262 24.9419 -10.4664 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8472 24.6773 -9.6470 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.4939 25.1643 -10.0253 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 3 1 1 0 0 0 + 5 15 1 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 14 1 6 0 0 0 + 10 9 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 10 1 0 0 0 0 + 13 11 1 0 0 0 0 + 15 16 1 1 0 0 0 + 17 15 1 6 0 0 0 + 17 26 1 0 0 0 0 + 18 2 1 1 0 0 0 + 18 17 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 21 1 0 0 0 0 + 21 22 1 6 0 0 0 + 21 25 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 24 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 29 1 0 0 0 0 + 29 28 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 30 0 0 1 0 0 0 0 0999 V2000 + 100.9935 28.0077 -12.4705 N 0 0 0 0 0 1 0 0 0 0 0 0 + 102.2280 27.3270 -12.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4871 27.7381 -12.9632 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.5473 28.7985 -13.6208 F 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5413 27.2250 -13.0720 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.9027 26.8088 -12.8499 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7465 27.5300 -13.8745 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5248 28.4775 -14.1799 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0390 29.5772 -14.9680 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9493 30.2402 -16.0992 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.0474 30.5139 -16.5564 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8330 31.9129 -17.3448 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.8359 31.9746 -17.1248 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3703 30.7961 -16.6471 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0951 29.9201 -15.9827 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3898 26.2395 -12.3012 C 0 0 1 0 0 0 0 0 0 0 0 0 + 105.7151 25.6485 -11.8427 F 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2513 25.4230 -11.7012 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0947 26.1157 -11.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0381 25.2788 -11.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2200 25.7387 -10.9476 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8156 23.9829 -10.3777 C 0 0 1 0 0 3 0 0 0 0 0 0 + 100.6783 23.1977 -9.6661 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9819 23.5335 -9.3345 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5951 22.2236 -9.3261 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5389 23.3100 -10.1941 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6424 24.0146 -10.7756 N 0 0 0 0 0 1 0 0 0 0 0 0 + 104.5149 24.1123 -10.8568 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.9086 23.3573 -10.6741 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9904 24.1781 -11.2027 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 19 2 0 0 0 0 + 3 4 1 6 0 0 0 + 3 2 1 0 0 0 0 + 5 3 1 0 0 0 0 + 5 6 1 1 0 0 0 + 5 16 1 0 0 0 0 + 6 16 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 11 15 1 0 0 0 0 + 12 13 3 0 0 0 0 + 14 11 1 0 0 0 0 + 14 10 1 0 0 0 0 + 15 9 1 0 0 0 0 + 16 17 1 1 0 0 0 + 16 18 1 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 22 20 1 6 0 0 0 + 22 26 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 25 1 0 0 0 0 + 26 25 1 0 0 0 0 + 28 27 1 0 0 0 0 + 28 29 1 0 0 0 0 + 30 29 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 21 0 0 1 0 0 0 0 0999 V2000 + 108.4098 23.1484 -11.9939 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.6999 25.0042 -12.4166 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.8561 24.4688 -13.1110 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.0384 26.8709 -13.2744 O 0 0 0 0 0 0 0 0 0 0 0 0 + 110.5211 27.4791 -13.1915 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.9376 28.6220 -13.9646 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.4355 28.2351 -13.7586 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2119 28.7482 -14.0381 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8083 28.2238 -13.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6593 28.9123 -13.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4659 29.5285 -14.1094 F 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3515 28.3397 -13.0041 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2324 28.6054 -12.8695 N 0 0 0 0 0 1 0 0 0 0 0 0 + 102.9642 27.2736 -12.5787 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0288 26.5091 -11.7677 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8495 26.5512 -11.5815 O 0 0 0 0 0 15 0 0 0 0 0 0 + 104.5257 26.3042 -11.8656 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0946 27.5541 -11.4536 C 0 0 0 0 0 15 0 0 0 0 0 0 + 108.3410 25.9974 -11.2074 O 0 0 0 0 0 15 0 0 0 0 0 0 + 104.4071 27.7132 -10.2782 O 0 0 0 0 0 15 0 0 0 0 0 0 + 106.1085 26.4143 -12.5084 C 0 0 0 0 0 15 0 0 0 0 0 0 + 104.2606 25.5678 -11.9376 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7667 24.4223 -11.5479 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1708 23.6678 -10.8507 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0704 23.9050 -10.8601 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8990 26.5781 -12.6022 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5952 27.0082 -13.1240 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.3540 26.1943 -13.5124 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3 2 1 0 0 0 0 + 3 1 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 27 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 22 17 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 25 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 14 1 0 0 0 0 + 26 17 1 0 0 0 0 + 26 15 1 0 0 0 0 + 27 28 1 6 0 0 0 + 27 26 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 34 0 0 1 0 0 0 0 0999 V2000 + 105.1917 28.0403 -10.7434 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.1468 27.2040 -10.8961 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6933 27.0489 -12.0515 C 0 0 2 0 0 0 0 0 0 0 0 0 + 106.1849 26.7863 -12.1614 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.8412 26.0733 -11.2018 N 0 0 0 0 0 2 0 0 0 0 0 0 + 108.2926 26.2023 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0 0 0 + 101.8837 28.2088 -13.3661 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.7545 28.2093 -12.8680 N 0 0 1 0 0 0 0 0 0 0 0 0 + 102.2133 28.6718 -11.9812 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.9197 29.4824 -12.3313 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.9909 28.4316 -11.6121 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9873 27.6211 -13.1937 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 1 1 1 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 6 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 14 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 15 16 1 1 0 0 0 + 15 4 1 0 0 0 0 + 17 15 1 0 0 0 0 + 18 17 1 1 0 0 0 + 18 30 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 22 1 1 0 0 0 + 21 25 1 0 0 0 0 + 22 24 1 0 0 0 0 + 23 22 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 28 1 6 0 0 0 + 26 27 1 1 0 0 0 + 27 29 1 0 0 0 0 + 28 29 1 0 0 0 0 + 30 26 1 0 0 0 0 + 30 3 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 34 0 0 0 0 0 0 0 0999 V2000 + 106.8629 24.7605 -11.7179 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.6256 26.1938 -11.2242 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2950 26.3215 -11.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4124 25.8931 -10.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9041 25.1267 -9.4588 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0198 24.5624 -8.5628 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3267 23.0770 -8.5722 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2726 22.3179 -8.6115 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5663 21.8287 -9.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4646 22.6516 -10.3506 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.8239 22.3307 -11.5400 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0177 21.2730 -11.8477 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2293 20.3075 -11.5775 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7557 20.7114 -10.4786 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0408 26.2031 -10.6628 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1773 25.7785 -9.7333 F 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5953 27.0352 -11.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1622 27.2911 -11.7459 N 0 0 0 0 0 1 0 0 0 0 0 0 + 103.4692 27.6247 -12.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0261 28.6553 -13.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9633 28.9382 -13.7717 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1162 29.3438 -14.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9857 30.2115 -15.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9528 30.6802 -16.0067 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7703 30.6173 -15.5913 O 0 0 0 0 0 1 0 0 0 0 0 0 + 105.3970 28.9688 -14.0936 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.8497 28.0187 -13.2307 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2767 27.8253 -13.1012 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.3104 28.3645 -13.9247 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.0656 26.7119 -14.1363 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.8870 27.3620 -12.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 9 2 0 0 0 0 + 15 4 2 0 0 0 0 + 15 16 1 0 0 0 0 + 17 15 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 31 1 0 0 0 0 + 19 17 2 0 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-9.5938 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2790 18.8305 -9.1547 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.9872 19.2785 -8.8006 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2070 20.3821 -9.3057 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7333 20.9600 -9.4462 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.0705 20.9756 -9.4733 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0294 28.1879 -12.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9486 28.2020 -11.6065 F 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1502 29.0313 -13.1829 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2924 29.0993 -13.8705 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3167 29.9683 -15.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4756 30.5191 -15.3209 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8234 30.1733 -15.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2835 30.9844 -16.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5128 31.4394 -16.5700 O 0 0 0 0 0 1 0 0 0 0 0 0 + 105.3395 31.5274 -17.2748 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8129 29.4840 -14.8628 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.7458 28.5505 -13.9275 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.8136 27.5370 -13.8806 C 0 0 0 0 0 3 0 0 0 0 0 0 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104.1237 25.4674 -11.7075 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3830 24.4681 -10.8762 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6491 23.5919 -10.4894 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5054 22.3164 -10.5722 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1110 21.2601 -10.2341 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4572 19.9440 -10.5017 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6330 19.5108 -11.4055 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3250 18.2687 -12.3070 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3711 17.4358 -11.9668 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7693 17.6307 -10.5785 C 0 0 2 0 0 3 0 0 0 0 0 0 + 101.8423 16.6962 -10.0641 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8817 16.9434 -9.4789 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6363 18.0850 -9.1738 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6890 19.1926 -9.2951 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6858 18.8358 -10.3077 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.8877 25.7944 -11.7644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8986 24.9294 -11.6048 F 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5765 26.9084 -12.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2070 27.2236 -12.3153 N 0 0 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1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 1 0 0 0 + 19 4 2 0 0 0 0 + 19 20 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 19 1 0 0 0 0 + 23 35 1 0 0 0 0 + 23 21 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 30 2 0 0 0 0 + 26 24 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 27 2 0 0 0 0 + 29 27 1 0 0 0 0 + 30 31 1 0 0 0 0 + 31 32 1 0 0 0 0 + 31 35 1 0 0 0 0 + 32 34 1 0 0 0 0 + 33 32 1 0 0 0 0 + 33 34 1 0 0 0 0 + 35 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 32 0 0 0 0 0 0 0 0999 V2000 + 100.4050 26.8613 -12.4037 N 0 0 0 0 0 1 0 0 0 0 0 0 + 101.8051 26.9046 -12.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5140 27.9174 -12.7644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7746 28.6514 -13.6198 F 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8272 28.0037 -12.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3903 29.1739 -13.1962 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7017 29.3307 -12.8195 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8189 29.0210 -13.4960 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4888 27.7852 -12.9793 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9849 26.5743 -13.7144 C 0 0 0 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24.8504 -8.9418 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 18 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 16 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 10 15 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 26 1 0 0 0 0 + 18 17 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 21 1 0 0 0 0 + 21 25 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 22 2 0 0 0 0 + 26 27 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 29 1 0 0 0 0 + 28 29 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 33 0 0 1 0 0 0 0 0999 V2000 + 106.5730 26.3010 -12.0068 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.4603 26.2071 -11.9920 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1688 26.3114 -11.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4195 27.2581 -12.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0697 28.0189 -13.3118 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3727 28.2948 -13.7423 C 0 0 0 0 0 2 0 0 0 0 0 0 + 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26.3381 -14.5379 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.1657 26.2247 -13.6176 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1818 26.5102 -13.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5344 27.7196 -13.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0001 28.7807 -13.9529 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0947 29.1442 -13.5328 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.2428 30.0482 -12.3346 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4813 29.8904 -11.6052 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5645 28.9591 -10.4836 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2552 28.9427 -8.4242 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.1160 27.8170 -8.6018 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3106 27.1394 -8.4825 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.4805 27.4388 -9.3600 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.4584 28.1828 -10.4742 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2626 27.8182 -12.9593 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5359 28.9330 -13.3056 F 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6842 26.8223 -12.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2435 27.0882 -12.0351 N 0 0 0 0 0 1 0 0 0 0 0 0 + 102.3263 25.6638 -11.8660 C 0 0 0 0 0 0 0 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-9.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2427 22.8981 -8.9759 O 0 0 0 0 0 1 0 0 0 0 0 0 + 101.7300 21.9238 -9.4015 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1856 23.9497 -10.1673 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9608 24.8622 -10.7296 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3936 25.8430 -11.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 28 1 0 0 0 0 + 4 15 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 2 0 0 0 0 + 9 14 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 17 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 19 1 0 0 0 0 + 19 28 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 22 1 0 0 0 0 + 22 26 1 0 0 0 0 + 22 23 1 1 0 0 0 + 23 25 2 0 0 0 0 + 23 24 1 0 0 0 0 + 27 26 2 0 0 0 0 + 28 27 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 30 0 0 1 0 0 0 0 0999 V2000 + 106.3908 24.5620 -12.7731 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.4741 24.6605 -12.1029 O 0 0 0 0 0 0 0 0 0 0 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OpenBabel12012221253D + + 33 35 0 0 0 0 0 0 0 0999 V2000 + 106.9322 25.5878 -13.3269 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.1652 25.4783 -12.4682 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9706 26.1005 -12.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7048 27.4712 -12.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8359 28.2957 -13.0137 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4441 29.6050 -13.5456 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4176 30.1914 -14.2168 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0996 30.8250 -15.2980 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4388 31.4207 -16.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.9611 32.3185 -16.7874 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4535 32.9553 -17.5261 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7795 33.0759 -17.5416 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3687 32.0737 -16.8972 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0767 31.4597 -16.0189 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4798 27.9214 -12.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1332 29.1000 -13.4010 F 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4150 27.1783 -12.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1706 27.8044 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0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 4 1 0 0 0 0 + 15 17 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 33 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 22 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 25 1 0 0 0 0 + 26 22 2 0 0 0 0 + 27 26 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 28 2 0 0 0 0 + 30 29 2 0 0 0 0 + 31 30 1 0 0 0 0 + 32 30 1 0 0 0 0 + 33 27 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 33 0 0 1 0 0 0 0 0999 V2000 + 106.2667 23.0807 -10.9337 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.5828 24.3967 -11.0757 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.8699 24.9167 -12.2405 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4501 26.2822 -12.5449 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1952 26.5640 -12.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5979 27.7647 -12.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2156 28.9041 -13.0104 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5299 28.9594 -12.9677 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7105 29.1768 -12.8770 C 0 0 0 0 0 2 0 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-10.3115 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1746 24.5013 -10.8501 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5031 25.5657 -11.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 29 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 30 1 0 0 0 0 + 6 17 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 11 2 0 0 0 0 + 17 19 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 22 24 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 2 0 0 0 0 + 25 27 1 0 0 0 0 + 28 24 2 0 0 0 0 + 29 28 1 0 0 0 0 + 30 21 2 0 0 0 0 + 30 29 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 32 35 0 0 0 0 0 0 0 0999 V2000 + 105.7076 21.0526 -11.6317 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7609 21.9005 -10.9648 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4201 21.4843 -11.5565 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.4999 23.2293 -11.4713 C 0 0 0 0 0 0 0 0 0 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28.6804 -12.5166 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9477 28.8528 -12.8301 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9075 28.0391 -12.5164 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9013 26.8842 -12.4275 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4095 25.9151 -11.8401 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.9680 24.9950 -11.7944 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.7697 23.4349 -13.0095 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.0654 23.1513 -12.2288 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.2166 24.3264 -12.7219 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.1519 25.8200 -11.9933 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1541 27.9439 -12.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5735 28.7817 -13.1618 F 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0822 27.5502 -12.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0346 28.1794 -12.6444 N 0 0 0 0 0 1 0 0 0 0 0 0 + 101.7621 26.3738 -11.8995 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5562 25.5727 -11.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.7304 26.4426 -11.3283 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4636 24.2762 -10.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.1537 23.9486 -9.7295 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.0690 22.4862 -8.8585 O 0 0 0 0 0 1 0 0 0 0 0 0 + 98.2417 24.3144 -9.5313 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4958 23.7843 -10.4235 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8176 24.3103 -11.0337 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8093 25.7347 -11.8880 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3 2 1 0 0 0 0 + 3 1 1 1 0 0 0 + 5 12 2 0 0 0 0 + 6 17 1 0 0 0 0 + 7 8 1 1 0 0 0 + 7 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 15 3 1 0 0 0 0 + 16 14 1 6 0 0 0 + 16 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 4 1 0 0 0 0 + 18 7 1 0 0 0 0 + 18 20 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 22 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 31 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 25 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 28 2 0 0 0 0 + 26 27 1 0 0 0 0 + 29 25 2 0 0 0 0 + 30 2 1 0 0 0 0 + 30 29 1 0 0 0 0 + 31 30 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 34 0 0 1 0 0 0 0 0999 V2000 + 106.9311 26.3767 -10.2594 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.4538 25.6865 -11.7151 C 0 0 0 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29.8419 -13.0345 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4011 29.6012 -12.8770 N 0 0 0 0 0 2 0 0 0 0 0 0 + 108.3203 28.9410 -13.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6937 28.6241 -15.0886 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.3433 28.0749 -15.9044 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.4774 27.8752 -15.9034 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.1593 28.2222 -14.3820 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.4327 28.6039 -13.4734 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2873 26.6760 -12.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7989 25.6132 -11.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5810 26.7754 -12.2909 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 4 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 6 0 0 0 + 8 10 2 0 0 0 0 + 8 9 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 7 1 0 0 0 0 + 13 11 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 2 0 0 0 0 + 16 14 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 16 2 0 0 0 0 + 18 29 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 20 1 0 0 0 0 + 23 28 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 26 2 0 0 0 0 + 25 24 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 1 0 0 0 0 + 29 30 2 0 0 0 0 + 30 13 1 0 0 0 0 + 30 5 1 0 0 0 0 + 31 29 1 0 0 0 0 + 31 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 32 35 0 0 0 0 0 0 0 0999 V2000 + 107.9173 24.5741 -11.4440 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.5559 24.5600 -11.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4736 23.1017 -12.2885 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.2273 25.5977 -12.5708 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6293 26.5780 -12.5739 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3398 26.7094 -12.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7427 27.9021 -12.7417 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3865 29.0467 -13.1859 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7458 29.2196 -12.8454 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7505 29.7654 -13.1977 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.8503 30.0215 -13.8234 N 0 0 0 0 0 2 0 0 0 0 0 0 + 108.7714 28.9495 -13.8744 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.9454 29.0282 -14.4600 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.8889 27.9907 -14.4219 C 0 0 0 0 0 3 0 0 0 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0 0 0 0 + 3 2 1 0 0 0 0 + 4 2 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 31 1 0 0 0 0 + 7 18 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 17 2 0 0 0 0 + 13 14 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 18 20 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 2 0 0 0 0 + 26 28 1 0 0 0 0 + 29 25 2 0 0 0 0 + 30 32 1 0 0 0 0 + 30 29 1 0 0 0 0 + 31 22 2 0 0 0 0 + 31 30 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 32 35 0 0 1 0 0 0 0 0999 V2000 + 101.1131 27.9205 -12.5747 N 0 0 0 0 0 1 0 0 0 0 0 0 + 102.4093 27.3320 -12.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4944 28.0410 -12.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3206 29.0816 -13.7426 F 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7659 27.5895 -12.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9480 28.2802 -13.1526 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7426 29.5574 -13.7893 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1447 29.7846 -14.9994 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1712 30.4430 -15.9405 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0063 30.5353 -16.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9672 29.7898 -16.6516 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0070 29.6943 -17.6034 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0262 30.4630 -18.3801 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1122 31.2943 -18.4758 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0944 31.2588 -17.5104 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9940 26.2861 -12.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8772 25.6427 -11.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5992 26.1342 -11.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4680 25.4280 -11.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3667 25.8286 -11.2956 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8175 24.1787 -10.3986 C 0 0 2 0 0 3 0 0 0 0 0 0 + 100.7830 23.4413 -9.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.6542 23.7270 -9.5702 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1801 22.2773 -9.2868 O 0 0 0 0 0 1 0 0 0 0 0 0 + 103.0770 23.8363 -10.2761 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1410 24.4692 -10.8181 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4284 23.7742 -10.8772 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.5019 22.6685 -9.9582 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3503 22.3420 -9.6808 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1068 23.3544 -10.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3997 24.5290 -11.6350 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2298 25.7144 -12.1139 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 18 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 16 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 10 2 0 0 0 0 + 16 32 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 26 1 0 0 0 0 + 18 17 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 21 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 25 1 0 0 0 0 + 21 22 1 1 0 0 0 + 22 23 2 0 0 0 0 + 22 24 1 0 0 0 0 + 26 25 2 0 0 0 0 + 27 30 1 0 0 0 0 + 28 29 1 0 0 0 0 + 30 28 1 0 0 0 0 + 30 29 1 0 0 0 0 + 31 30 1 0 0 0 0 + 32 31 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 33 37 0 0 0 0 0 0 0 0999 V2000 + 100.1233 26.9628 -11.9515 N 0 0 0 0 0 1 0 0 0 0 0 0 + 101.4970 26.8117 -11.9545 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1884 27.8529 -12.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5233 28.8730 -13.0333 F 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5567 27.7897 -12.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0142 28.9919 -13.0225 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4026 29.2611 -12.5261 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2296 29.4270 -13.5378 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5250 29.0631 -13.3369 N 0 0 0 0 0 2 0 0 0 0 0 0 + 108.4762 29.8577 -14.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.7394 29.3493 -14.2925 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.7932 30.1823 -14.7039 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.4294 31.3967 -15.0823 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.1343 31.6775 -14.9704 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.0550 30.9710 -14.5749 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2767 26.6255 -12.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6560 25.6527 -11.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2267 25.7331 -11.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4985 24.6494 -10.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3352 24.7177 -10.4525 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3099 23.4892 -10.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7672 22.2807 -9.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6712 22.2103 -9.0495 O 0 0 0 0 0 1 0 0 0 0 0 0 + 102.5739 21.2927 -9.2489 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6324 23.4997 -10.3870 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.3153 24.5037 -11.0043 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7531 24.3458 -11.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1758 22.9011 -11.9722 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7918 22.4161 -10.4396 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4656 23.5206 -10.1559 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3864 24.5752 -10.2184 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9931 25.2411 -12.6189 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5018 26.4474 -12.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 18 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 3 1 0 0 0 0 + 5 16 2 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 10 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 26 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 24 2 0 0 0 0 + 22 23 1 0 0 0 0 + 25 21 2 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 1 0 0 0 0 + 27 31 1 0 0 0 0 + 28 27 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 30 1 0 0 0 0 + 31 30 1 0 0 0 0 + 32 33 1 0 0 0 0 + 32 27 1 0 0 0 0 + 33 16 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 33 0 0 1 0 0 0 0 0999 V2000 + 99.1722 18.6589 -7.4583 N 0 0 0 0 0 1 0 0 0 0 0 0 + 99.5290 19.6780 -8.2579 C 0 0 2 0 0 3 0 0 0 0 0 0 + 98.9383 20.9451 -8.2662 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.7775 21.8311 -8.8299 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.9415 21.6384 -9.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3245 22.2557 -9.5892 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1642 23.6055 -10.0338 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5030 24.1218 -10.3856 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4119 25.2259 -11.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2579 25.8713 -11.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0693 25.5125 -11.2414 F 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2637 27.0308 -12.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0133 27.6416 -12.5144 N 0 0 0 0 0 1 0 0 0 0 0 0 + 103.4718 27.5343 -12.7921 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4774 28.7752 -13.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5050 29.3867 -13.8955 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8341 29.1859 -14.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1348 30.2056 -15.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2875 30.5635 -15.4413 O 0 0 0 0 0 1 0 0 0 0 0 0 + 104.0038 30.7605 -15.5575 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9190 28.4608 -13.8326 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9295 27.3422 -13.0479 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2153 26.6121 -12.8579 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.5687 27.0341 -13.4746 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.0918 25.9030 -12.8873 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7009 26.8423 -12.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6583 25.6832 -11.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7735 24.9284 -11.7236 F 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2988 20.3195 -9.6265 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5071 19.3828 -9.2024 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 10 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 26 2 0 0 0 0 + 14 12 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 21 2 0 0 0 0 + 17 15 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 18 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 26 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 23 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 9 2 0 0 0 0 + 29 5 2 0 0 0 0 + 29 30 1 0 0 0 0 + 30 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 18 20 0 0 1 0 0 0 0 0999 V2000 + 106.3903 18.0173 -11.0795 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5532 19.4955 -10.9798 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.8567 20.4556 -11.9904 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3696 21.7779 -11.6731 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.2876 21.9098 -10.8232 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.6504 23.1254 -10.8297 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6800 24.1825 -11.6313 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7415 25.0532 -11.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2219 26.2437 -11.9071 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0723 26.8415 -12.8192 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6462 28.0011 -13.4197 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4311 28.6345 -13.1129 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6610 28.0238 -12.2450 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9795 26.8508 -11.5955 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9906 24.5241 -10.2156 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6371 23.3477 -9.8684 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1433 21.0035 -9.7526 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.7210 19.7750 -9.8811 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 1 0 0 0 + 2 18 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 1 1 0 0 0 + 5 17 1 0 0 0 0 + 6 5 1 0 0 0 0 + 6 16 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 15 1 0 0 0 0 + 9 14 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 15 16 2 0 0 0 0 + 18 17 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 18 20 0 0 1 0 0 0 0 0999 V2000 + 105.3484 18.8829 -10.1905 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5042 20.3059 -9.5918 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.6069 20.1080 -8.5632 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1169 21.2873 -8.2430 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1705 22.6385 -8.9229 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5651 22.5504 -10.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4307 23.7128 -10.8127 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7144 24.7788 -10.7295 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8958 25.5073 -11.7630 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.1723 26.6929 -12.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8985 27.0008 -11.7423 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4307 28.1795 -12.2002 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1114 29.0638 -13.0157 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3283 28.7820 -13.3228 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9228 27.6027 -12.9878 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0069 24.9636 -12.4659 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.1480 23.6975 -12.1019 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3668 21.4474 -10.4119 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 9 10 1 1 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 10 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 9 1 0 0 0 0 + 17 7 1 0 0 0 0 + 18 6 2 0 0 0 0 + 18 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 18 20 0 0 0 0 0 0 0 0999 V2000 + 104.7636 21.5532 -9.7490 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.8175 21.9979 -10.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7896 21.0744 -11.0097 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.6424 21.4277 -12.0650 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.7748 22.7608 -12.3790 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.7528 23.6116 -12.2168 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.6786 23.1821 -11.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5557 23.9681 -11.4874 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3311 25.1827 -11.9496 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0492 25.5274 -11.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2719 26.6661 -12.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9545 26.7807 -11.7653 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2796 27.8914 -12.0490 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9882 28.8795 -12.7680 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3315 28.6773 -13.1667 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0299 27.6012 -12.8581 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3529 24.4185 -11.2810 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3474 23.4915 -11.0165 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 2 2 0 0 0 0 + 8 18 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 17 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 11 2 0 0 0 0 + 17 18 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 25 0 0 0 0 0 0 0 0999 V2000 + 105.9881 18.5744 -12.1681 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.0731 18.3570 -11.1914 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.6059 19.2729 -10.2994 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.2476 20.4883 -10.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8344 21.4898 -9.1868 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7685 22.3376 -9.7094 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9112 23.4446 -10.4650 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7128 23.9916 -10.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2723 25.1447 -11.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9693 25.5818 -11.1285 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5933 26.7723 -11.7184 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5003 27.5473 -12.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1726 28.7118 -12.9698 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2717 29.3451 -13.7096 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3417 28.8291 -13.9118 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6222 27.5858 -13.5394 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7647 27.0346 -12.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0934 25.8338 -12.0448 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8811 23.2385 -9.7249 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5404 22.1973 -9.2456 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2787 20.6904 -11.1512 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5499 19.7656 -12.2331 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 20 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 19 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 12 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 9 2 0 0 0 0 + 19 20 2 0 0 0 0 + 21 4 2 0 0 0 0 + 22 1 2 0 0 0 0 + 22 21 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 18 20 0 0 1 0 0 0 0 0999 V2000 + 102.8162 22.0428 -9.7996 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.1872 23.4197 -9.7457 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.3509 23.3420 -9.1283 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4338 24.1736 -9.6941 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0001 25.2481 -10.4837 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.3627 25.6596 -10.3675 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1057 24.4943 -10.6745 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.5914 24.4249 -11.9604 N 0 0 1 0 0 0 0 0 0 0 0 0 + 101.8428 23.3230 -12.0829 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6855 23.5529 -13.1821 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.4858 24.7732 -13.6349 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2829 25.4188 -12.8776 C 0 0 2 0 0 3 0 0 0 0 0 0 + 101.8595 26.8183 -12.3664 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5935 27.2777 -11.8504 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.3872 28.4553 -12.0291 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3527 29.1800 -12.5525 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5553 28.7040 -12.5492 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8422 27.6280 -12.6272 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 7 6 1 1 0 0 0 + 7 2 1 0 0 0 0 + 8 9 1 1 0 0 0 + 8 7 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 1 0 0 0 + 12 8 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 17 1 0 0 0 0 + 18 13 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 22 0 0 1 0 0 0 0 0999 V2000 + 102.2484 28.4420 -11.9937 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7043 27.1421 -11.4313 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1430 26.3299 -12.3982 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.2192 25.3994 -12.8537 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.6647 24.9506 -14.0685 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4288 23.7296 -13.8943 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6325 23.3562 -12.4985 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8267 24.6025 -12.0283 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9411 24.4758 -10.6284 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.4695 24.4272 -10.2828 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.9744 25.0001 -8.7206 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.8837 24.2119 -8.0058 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.2616 22.7865 -7.7413 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.1495 22.1693 -9.1588 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.2469 22.5792 -9.8856 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.7288 22.5079 -9.6411 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5703 23.6232 -9.7420 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0447 24.6535 -8.9369 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9017 26.6669 -12.6196 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.3911 27.8154 -12.6263 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0577 28.7036 -12.3243 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 19 1 6 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 3 1 0 0 0 0 + 4 8 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 6 0 0 0 + 9 17 1 0 0 0 0 + 10 18 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 14 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 11 2 0 0 0 0 + 18 12 1 0 0 0 0 + 20 19 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 1 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 30 0 0 1 0 0 0 0 0999 V2000 + 101.9492 29.2286 -13.7138 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1023 28.6862 -13.8049 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4728 27.5487 -13.1858 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5596 27.0294 -12.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8560 25.8514 -11.7360 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9338 25.1862 -10.9316 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2331 23.8973 -10.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3915 23.0700 -9.5860 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0773 21.9793 -9.1605 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3429 22.1396 -9.5690 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4407 23.2869 -10.2456 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6861 23.7834 -10.7332 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.3400 22.8739 -11.7652 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.3039 23.6638 -12.5582 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3854 23.9594 -11.7627 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.0578 22.7884 -10.9645 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0682 22.2089 -10.0302 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.0006 21.6687 -10.9854 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3646 23.1119 -9.0740 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6980 24.2667 -9.7827 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.7305 25.0759 -10.6099 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.6572 25.7237 -10.7843 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3256 26.8866 -11.4583 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2387 27.5253 -12.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9224 28.6841 -12.8911 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 25 1 0 0 0 0 + 2 1 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0 + 107.6962 30.2708 -14.1072 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7473 30.9755 -15.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.7714 31.6109 -15.5330 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.9812 32.5243 -16.1986 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7618 32.6694 -16.9507 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6462 31.7154 -17.0016 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6727 31.1432 -15.7692 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8091 25.5546 -12.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7989 24.9346 -11.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5932 25.6560 -11.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3911 25.1534 -11.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3866 25.7417 -11.0423 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6277 23.8065 -10.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5838 23.1735 -9.5977 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.4691 23.6184 -9.4834 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8708 21.9608 -9.2578 O 0 0 0 0 0 1 0 0 0 0 0 0 + 102.8304 23.2246 -10.5089 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9011 23.6662 -11.1731 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1207 22.8297 -11.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8651 21.4606 -10.8704 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3853 21.2866 -9.5486 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.8604 23.0848 -8.8015 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.0530 23.4703 -10.2238 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9405 22.7282 -12.3456 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2332 23.9991 -13.1332 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.8659 24.8702 -12.8184 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 18 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 3 1 0 0 0 0 + 5 16 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 10 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 26 1 0 0 0 0 + 18 17 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 21 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 22 24 1 0 0 0 0 + 25 21 2 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 31 1 0 0 0 0 + 28 29 1 0 0 0 0 + 31 30 1 0 0 0 0 + 32 27 1 0 0 0 0 + 33 34 1 0 0 0 0 + 33 32 2 0 0 0 0 + 34 16 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 33 37 0 0 0 0 0 0 0 0999 V2000 + 100.3657 27.4267 -11.9709 N 0 0 0 0 0 1 0 0 0 0 0 0 + 101.6995 27.0768 -12.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5120 28.0134 -12.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9790 29.2624 -12.9211 F 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8238 27.7542 -12.9337 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4525 28.7877 -13.5337 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8335 28.6508 -13.7663 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6077 29.6212 -12.8089 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9292 29.8913 -13.3143 N 0 0 0 0 0 2 0 0 0 0 0 0 + 108.8506 28.9635 -12.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.1261 28.9613 -13.4595 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.0781 27.9608 -13.1599 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.7378 26.9225 -12.4146 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.4481 27.1167 -11.7252 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.5006 28.0949 -11.8504 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3626 26.4824 -12.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6422 25.6032 -11.7426 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2840 25.8843 -11.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4575 24.9293 -10.7811 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3433 25.2169 -10.4569 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1162 23.7246 -10.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4399 22.5962 -9.6077 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2885 22.5365 -9.3479 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2609 21.6203 -9.1897 O 0 0 0 0 0 1 0 0 0 0 0 0 + 103.4136 23.5850 -10.4516 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2603 24.4390 -11.1074 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6659 24.1146 -11.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1714 23.2011 -10.1111 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9456 24.1660 -9.3975 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4149 25.2111 -10.3952 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1383 23.8128 -12.5355 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6306 24.8512 -13.5389 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5584 26.1224 -13.1128 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 18 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 3 1 0 0 0 0 + 5 16 2 0 0 0 0 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OpenBabel12012221253D + + 34 39 0 0 1 0 0 0 0 0999 V2000 + 107.7540 24.3818 -11.0533 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7734 23.7388 -11.3070 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.7362 24.6881 -12.2295 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.1707 25.6991 -12.6261 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0138 26.1809 -12.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7022 27.5085 -12.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7884 28.3399 -13.0050 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.2867 29.7667 -13.5403 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8827 30.1170 -14.6097 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3100 30.6547 -15.8255 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.2692 30.6648 -16.6392 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9475 31.3342 -17.6073 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7525 31.7267 -18.4297 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4260 31.0686 -18.1645 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1679 30.0861 -17.3033 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9960 30.1749 -16.3971 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3699 27.9150 -12.7187 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8983 29.0979 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28.7020 -13.6799 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.2288 28.8387 -14.2693 C 0 0 0 0 0 3 0 0 0 0 0 0 + 111.1147 27.7359 -14.5187 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.9122 26.5495 -13.9969 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.7884 26.5761 -13.4144 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.8854 27.5774 -13.1884 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4268 26.6167 -12.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6540 25.6511 -11.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6772 26.4967 -12.3806 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 1 0 0 0 + 4 3 1 6 0 0 0 + 4 7 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 6 0 0 0 + 7 5 1 0 0 0 0 + 7 6 1 6 0 0 0 + 8 4 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 13 2 0 0 0 0 + 11 12 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 10 1 0 0 0 0 + 16 33 1 0 0 0 0 + 16 14 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 2 0 0 0 0 + 19 17 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 19 2 0 0 0 0 + 21 32 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 21 1 0 0 0 0 + 24 23 3 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 1 0 0 0 0 + 26 31 2 0 0 0 0 + 27 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31.4237 -17.2513 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8886 25.8541 -12.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7857 25.1645 -11.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5072 25.6843 -11.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4078 24.9722 -10.9654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3032 25.3820 -11.0631 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6818 23.7358 -10.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6001 23.0222 -9.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.4931 23.3905 -9.4119 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0046 21.7866 -9.2505 O 0 0 0 0 0 1 0 0 0 0 0 0 + 102.9314 23.2911 -10.3217 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0261 23.8783 -10.8642 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1888 23.2106 -10.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3744 24.1562 -9.2601 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6825 22.7350 -8.6270 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0802 21.8875 -9.9334 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3983 23.2418 -11.2768 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8356 24.4493 -11.8442 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1777 25.3146 -12.3027 N 0 0 0 0 0 2 0 0 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19.5410 -13.1169 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5400 19.5034 -12.6284 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5885 19.6752 -11.3656 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 6 0 0 0 + 7 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 1 0 0 0 + 13 29 1 0 0 0 0 + 13 12 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 17 2 0 0 0 0 + 16 14 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 19 1 0 0 0 0 + 22 18 1 0 0 0 0 + 22 28 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 23 1 0 0 0 0 + 24 25 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 28 2 0 0 0 0 + 26 27 1 0 0 0 0 + 28 16 1 0 0 0 0 + 29 9 2 0 0 0 0 + 30 31 1 6 0 0 0 + 30 7 1 0 0 0 0 + 30 4 1 0 0 0 0 + 32 31 1 0 0 0 0 + 33 32 1 0 0 0 0 + 34 33 1 0 0 0 0 + 34 35 1 0 0 0 0 + 35 36 1 0 0 0 0 + 36 31 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 33 0 0 0 0 0 0 0 0999 V2000 + 106.0224 22.8313 -11.8430 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.5253 23.5416 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107.1585 22.0211 -12.1523 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9845 24.5813 -10.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0796 23.8423 -9.9446 F 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5487 25.6764 -11.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2118 25.9735 -11.3450 N 0 0 0 0 0 1 0 0 0 0 0 0 + 102.5342 26.4831 -11.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0839 27.6929 -12.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0181 28.0591 -12.8150 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1612 28.4396 -13.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0997 29.5463 -14.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9114 29.8474 -14.7285 N 0 0 0 0 0 1 0 0 0 0 0 0 + 104.0784 30.1537 -14.7837 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4271 28.0685 -13.2035 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.8426 27.0220 -12.4206 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8784 26.1623 -11.8567 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 11 2 0 0 0 0 + 17 6 2 0 0 0 0 + 17 18 1 0 0 0 0 + 19 17 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 30 1 0 0 0 0 + 21 19 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 28 2 0 0 0 0 + 24 22 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 25 2 0 0 0 0 + 28 29 1 0 0 0 0 + 29 2 1 0 0 0 0 + 29 30 1 0 0 0 0 + 30 5 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 32 0 0 0 0 0 0 0 0999 V2000 + 106.0189 24.1339 -10.0375 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.3749 25.2040 -10.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0592 26.3655 -10.8118 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.3585 27.5111 -10.9790 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2724 27.4449 -11.5334 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6706 28.5203 -12.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2627 29.7517 -12.6645 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5536 29.8324 -12.1569 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4027 29.5187 -12.8080 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1926 28.2702 -13.1630 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4239 27.3759 -14.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5037 27.7551 -14.9371 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7166 26.5962 -15.2178 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.2863 25.7422 -15.5146 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6573 25.3453 -14.7703 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4645 25.9286 -13.9698 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4157 28.3478 -12.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7992 29.2965 -13.4123 F 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6755 27.2268 -12.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2229 27.4886 -12.4447 N 0 0 0 0 0 1 0 0 0 0 0 0 + 102.2520 26.1138 -11.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3717 25.0270 -11.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2455 24.9736 -11.8505 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9798 23.9002 -10.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1781 22.8478 -10.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5568 22.0555 -9.8147 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2432 24.0104 -10.4754 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0566 25.0481 -10.8017 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5212 26.2046 -11.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 29 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 16 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 17 19 2 0 0 0 0 + 17 6 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 29 2 0 0 0 0 + 22 24 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 27 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 3 0 0 0 0 + 28 27 1 0 0 0 0 + 28 2 1 0 0 0 0 + 29 28 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 31 0 0 0 0 0 0 0 0999 V2000 + 105.4028 22.1012 -10.6146 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.1430 23.3993 -11.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9562 23.9760 -12.0822 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.5714 25.1065 -12.7725 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4244 25.7807 -12.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1893 27.1696 -12.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3171 27.9056 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0 0 + 99.3541 23.0912 -9.2871 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9581 21.6185 -9.0827 O 0 0 0 0 0 1 0 0 0 0 0 0 + 102.6978 23.2762 -10.2334 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7274 23.9281 -10.8651 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4013 25.0885 -11.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 29 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 30 1 0 0 0 0 + 6 17 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 11 1 0 0 0 0 + 16 12 1 0 0 0 0 + 16 13 1 0 0 0 0 + 16 11 1 0 0 0 0 + 17 19 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 24 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 2 0 0 0 0 + 25 27 1 0 0 0 0 + 28 24 2 0 0 0 0 + 29 28 1 0 0 0 0 + 30 21 2 0 0 0 0 + 30 29 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 33 0 0 1 0 0 0 0 0999 V2000 + 107.8573 27.4175 -13.7707 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.8517 26.6507 -13.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1888 25.5006 -12.3645 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3421 24.8181 -11.6058 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0295 25.1037 -11.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0300 24.2671 -11.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4331 23.2507 -10.1978 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.3002 22.2810 -9.9777 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.1194 21.1567 -9.4939 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.1108 20.0000 -10.4668 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0161 19.0066 -9.3728 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.9857 17.8286 -9.2521 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.3682 17.3109 -7.7051 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.6867 17.4241 -7.1014 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.0399 18.3610 -7.4928 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.0453 18.7819 -9.1805 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7639 24.5541 -11.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7747 23.8976 -10.5304 F 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2565 25.6810 -11.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8571 25.9135 -11.5605 N 0 0 0 0 0 1 0 0 0 0 0 0 + 103.1650 26.5349 -12.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6489 27.7130 -13.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5319 28.0400 -12.9987 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6676 28.5346 -13.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5026 29.6504 -14.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2481 29.8383 -14.9980 N 0 0 0 0 0 1 0 0 0 0 0 0 + 104.4608 30.3106 -15.1228 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9668 28.1398 -13.7615 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.4457 27.0351 -13.1463 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5585 26.2373 -12.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 6 0 0 0 + 11 12 1 0 0 0 0 + 11 16 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 13 1 1 0 0 0 + 13 15 1 0 0 0 0 + 13 14 1 0 0 0 0 + 17 6 2 0 0 0 0 + 17 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 17 1 0 0 0 0 + 21 19 2 0 0 0 0 + 22 23 2 0 0 0 0 + 22 21 1 0 0 0 0 + 24 28 2 0 0 0 0 + 24 22 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 25 2 0 0 0 0 + 28 29 1 0 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0 0 0 0 0 + 102.4313 24.8733 -10.7024 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5624 24.2049 -9.8772 F 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8984 25.9051 -11.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5620 26.1970 -11.3773 N 0 0 0 0 0 1 0 0 0 0 0 0 + 102.8243 26.7757 -12.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2854 27.8925 -12.9961 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1712 28.2380 -13.0546 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2853 28.6566 -13.8003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9504 29.6537 -14.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8685 30.4344 -15.5503 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5298 28.2523 -13.7780 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.0427 27.2692 -12.9708 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1766 26.4541 -12.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 1 0 0 0 + 2 28 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 16 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 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31.1133 -18.0510 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6397 30.5298 -18.1109 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0455 30.0722 -17.0388 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0563 27.9520 -12.7744 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6747 28.9800 -13.5002 F 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9932 27.2169 -12.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7057 27.7471 -12.5015 N 0 0 0 0 0 1 0 0 0 0 0 0 + 102.2705 26.0008 -11.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1981 25.2571 -10.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0406 25.5551 -11.0620 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5888 24.0028 -10.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6674 23.0530 -9.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.5595 23.3097 -9.2499 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2705 21.8776 -9.1627 O 0 0 0 0 0 1 0 0 0 0 0 0 + 102.8565 23.7093 -10.0782 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9115 24.4622 -10.6083 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6067 25.5745 -11.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 29 1 0 0 0 0 + 6 5 2 0 0 0 0 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0 0 2 0 0 0 0 0 0 + 108.2148 27.3157 -13.5159 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.1663 26.4770 -13.4113 N 0 0 0 0 0 0 0 0 0 0 0 0 + 110.3818 26.3247 -13.6109 C 0 0 2 0 0 3 0 0 0 0 0 0 + 111.0442 25.1938 -13.9325 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.0506 25.0625 -13.5364 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.7673 25.4189 -13.4043 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8693 27.8263 -12.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6672 28.9734 -13.4224 F 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8275 27.1968 -12.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6141 27.7443 -12.3845 N 0 0 0 0 0 1 0 0 0 0 0 0 + 102.0224 26.0134 -11.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9459 25.2182 -11.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8475 25.6181 -11.2389 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2445 24.1135 -10.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2832 23.3342 -9.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.5198 22.5744 -9.3216 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4302 23.8642 -10.3058 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6063 24.5112 -10.5523 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3286 25.5085 -11.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 28 1 0 0 0 0 + 6 16 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 2 0 0 0 0 + 7 6 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 15 1 0 0 0 0 + 12 13 1 6 0 0 0 + 12 14 1 0 0 0 0 + 12 11 1 0 0 0 0 + 14 13 1 6 0 0 0 + 14 15 1 0 0 0 0 + 16 18 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 20 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 28 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 23 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 26 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 3 0 0 0 0 + 27 26 1 0 0 0 0 + 27 2 1 0 0 0 0 + 28 27 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 32 0 0 0 0 0 0 0 0999 V2000 + 106.4159 24.3000 -11.1731 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5075 24.2308 -11.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6859 24.8195 -13.1438 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3827 26.3137 -12.9774 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1988 26.6422 -12.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6031 27.8724 -12.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2017 29.0107 -13.1053 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4137 28.8146 -13.7980 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3274 30.0312 -13.5813 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1831 29.7904 -12.5164 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.3349 28.9957 -12.9199 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.4268 27.8146 -12.3513 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.7427 27.4598 -12.8638 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.3027 28.3104 -13.6577 N 0 0 0 0 0 0 0 0 0 0 0 0 + 109.5021 29.3188 -13.6310 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2799 27.9731 -12.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6539 29.1297 -12.7837 F 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5131 26.9914 -11.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1737 27.2008 -11.8871 N 0 0 0 0 0 1 0 0 0 0 0 0 + 102.1736 25.8267 -11.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4310 24.7583 -10.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2368 24.8132 -10.4713 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1834 23.6023 -10.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7849 22.2815 -9.5514 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4208 21.3917 -9.0901 O 0 0 0 0 0 1 0 0 0 0 0 0 + 100.4570 22.4017 -9.3097 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4992 23.6128 -10.2925 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1958 24.5597 -10.9517 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5321 25.6795 -11.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 28 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 29 1 0 0 0 0 + 6 16 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 11 1 0 0 0 0 + 16 18 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 26 2 0 0 0 0 + 24 25 1 0 0 0 0 + 27 23 2 0 0 0 0 + 28 27 1 0 0 0 0 + 29 20 2 0 0 0 0 + 29 28 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 30 0 0 1 0 0 0 0 0999 V2000 + 104.9038 22.2842 -11.6027 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3612 22.9867 -11.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7245 23.6072 -12.6658 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7706 24.6500 -13.1069 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8735 25.4107 -12.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2751 26.5685 -12.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3429 27.2412 -12.0659 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2767 28.0618 -12.0398 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.6302 28.0963 -11.6102 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.3770 27.2481 -12.1214 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.0672 26.2435 -11.5252 N 0 0 0 0 0 1 0 0 0 0 0 0 + 111.6712 27.0025 -10.7574 C 0 0 0 0 0 1 0 0 0 0 0 0 + 112.6286 26.1836 -10.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 113.3068 26.1454 -9.9845 N 0 0 0 0 0 0 0 0 0 0 0 0 + 112.0372 26.2431 -10.9277 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.2975 27.4039 -12.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5712 28.5762 -12.4314 F 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9797 26.9843 -12.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2079 28.0442 -12.4162 N 0 0 0 0 0 1 0 0 0 0 0 0 + 102.7591 25.8321 -12.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4738 25.4788 -11.8874 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6743 26.2009 -11.9310 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1720 24.1890 -11.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8729 23.5844 -10.8554 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.0966 24.1833 -11.0246 N 0 0 0 0 0 1 0 0 0 0 0 0 + 99.6955 22.5495 -10.3269 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1706 23.5135 -11.3169 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2901 23.7772 -11.6362 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5767 24.8654 -12.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 29 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 15 1 0 0 0 0 + 13 14 3 0 0 0 0 + 15 12 1 1 0 0 0 + 15 13 1 0 0 0 0 + 16 18 2 0 0 0 0 + 16 6 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 20 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 23 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 27 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 26 2 0 0 0 0 + 25 24 1 0 0 0 0 + 28 2 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 20 2 0 0 0 0 + 29 28 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 33 0 0 1 0 0 0 0 0999 V2000 + 105.0246 23.0441 -10.0815 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.3563 24.4095 -10.4614 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.6603 24.6160 -11.1173 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7658 25.6302 -12.1221 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1107 26.5904 -12.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4908 27.8482 -12.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7736 28.3638 -12.7929 N 0 0 0 0 0 2 0 0 0 0 0 0 + 108.7976 27.6064 -12.0394 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.9701 27.5175 -12.7826 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.7107 26.4902 -13.9596 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.6020 25.0933 -13.4708 N 0 0 0 0 0 0 0 0 0 0 0 0 + 110.4322 24.3615 -13.2047 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.7400 23.1950 -13.1706 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.6209 23.1303 -13.2495 N 0 0 0 0 0 2 0 0 0 0 0 0 + 108.4939 24.3831 -13.7650 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5081 28.7193 -13.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8433 29.9536 -13.5624 F 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1510 28.4142 -13.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 + 20 21 1 0 0 0 0 + 20 30 2 0 0 0 0 + 21 23 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 28 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 26 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 27 1 0 0 0 0 + 29 28 1 0 0 0 0 + 29 2 1 0 0 0 0 + 30 29 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 35 0 0 1 0 0 0 0 0999 V2000 + 106.9469 28.0060 -13.8710 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.0402 27.0854 -13.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5377 26.1888 -11.8920 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.7764 25.5114 -11.2360 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4481 25.5860 -11.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4188 24.7634 -10.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9508 24.0206 -9.7090 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2031 23.1350 -9.2511 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5971 22.1644 -8.8160 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4905 21.0553 -9.7109 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.1185 20.0120 -8.8678 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8841 19.8941 -8.7550 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0347 18.8237 -7.8985 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7618 18.2767 -7.6718 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6901 18.8447 -8.2958 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1157 24.9367 -10.7543 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4347 24.3827 -9.9606 F 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6819 25.9738 -11.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2770 26.1120 -11.4351 N 0 0 0 0 0 1 0 0 0 0 0 0 + 102.4661 26.7173 -12.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8568 27.8242 -12.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7595 28.2048 -12.9464 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9043 28.4996 -13.8385 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.5938 29.3192 -14.8602 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3806 30.1593 -15.5780 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7287 30.8276 -16.5901 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1150 31.0455 -16.1644 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.7605 29.9912 -14.8946 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.1046 28.0800 -13.9588 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6880 27.2852 -13.1041 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8519 26.4519 -12.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 15 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 6 2 0 0 0 0 + 16 17 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 16 1 0 0 0 0 + 20 18 2 0 0 0 0 + 21 22 2 0 0 0 0 + 21 20 1 0 0 0 0 + 23 24 1 6 0 0 0 + 23 21 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 27 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 24 1 0 0 0 0 + 29 23 1 0 0 0 0 + 29 30 1 0 0 0 0 + 30 2 1 0 0 0 0 + 30 31 1 0 0 0 0 + 31 20 1 0 0 0 0 + 31 5 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 104.9128 22.7914 -9.6614 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.7993 24.0270 -10.4131 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.5948 24.2940 -11.6503 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5172 25.5268 -12.2558 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4075 26.2155 -12.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2772 27.5228 -12.5919 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3983 28.2218 -12.9008 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.2823 29.5219 -13.4957 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5728 30.2055 -13.6959 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7030 29.7655 -13.9537 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.6660 30.3324 -14.7911 N 0 0 0 0 0 0 0 0 0 0 0 0 + 109.4866 29.7671 -15.2502 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.4222 30.5396 -15.7168 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.2149 31.8064 -15.3540 N 0 0 0 0 0 2 0 0 0 0 0 0 + 109.2748 31.6668 -14.4336 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0037 28.0211 -12.7694 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7824 29.2057 -13.3671 F 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8765 27.3782 -12.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6415 28.0085 -12.5582 N 0 0 0 0 0 1 0 0 0 0 0 0 + 102.0347 26.1666 -11.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8509 25.4703 -11.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.7032 25.8868 -11.1280 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1221 24.2032 -10.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1298 23.5520 -9.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.3819 22.9237 -8.8606 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3445 23.7957 -10.1865 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4481 24.4104 -10.6862 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3293 25.6144 -11.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 28 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 6 1 0 0 0 0 + 16 18 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 20 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 28 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 23 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 26 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 3 0 0 0 0 + 27 2 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 27 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 33 0 0 0 0 0 0 0 0999 V2000 + 105.2835 22.2222 -10.0707 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.1243 23.5468 -10.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0549 24.0202 -11.5381 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9852 25.3822 -11.9736 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7837 25.9208 -12.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6020 27.3252 -12.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7230 28.1654 -12.4836 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4266 29.5033 -13.1010 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6901 30.1766 -13.4553 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3234 29.6008 -14.5234 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0657 29.6320 -15.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.9430 28.6319 -16.7645 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.7776 28.8229 -17.8185 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.6449 29.9299 -18.2074 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5885 30.9556 -17.3522 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.7978 30.8352 -16.1576 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3626 27.8067 -12.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0997 28.8891 -13.2415 F 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2366 27.1071 -12.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0253 27.7672 -12.5082 N 0 0 0 0 0 1 0 0 0 0 0 0 + 102.3632 25.8601 -11.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2130 25.2613 -10.9792 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1075 25.6663 -11.1856 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4400 23.9736 -10.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4871 23.1667 -9.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6758 22.0406 -9.0353 O 0 0 0 0 0 1 0 0 0 0 0 0 + 99.2714 23.7202 -9.5252 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6741 23.5185 -10.1376 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8012 24.1008 -10.6734 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6461 25.2689 -11.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 30 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 11 1 0 0 0 0 + 17 6 1 0 0 0 0 + 17 19 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 21 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 30 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 24 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 28 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 27 25 2 0 0 0 0 + 29 2 1 0 0 0 0 + 29 28 1 0 0 0 0 + 30 29 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 34 0 0 0 0 0 0 0 0999 V2000 + 105.0210 22.5921 -10.6458 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.5102 23.8667 -11.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7455 23.9102 -11.8132 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.2523 25.1836 -12.1910 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3812 26.1861 -12.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8440 27.5420 -12.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.1574 27.7689 -12.5627 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.5808 29.1694 -12.7348 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.9327 29.4031 -12.9756 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.8981 30.0835 -14.0951 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.2425 30.1334 -15.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.3183 30.0052 -16.3901 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.8710 30.0813 -17.4101 C 0 0 0 0 0 3 0 0 0 0 0 0 + 111.1781 30.1746 -17.6064 C 0 0 0 0 0 3 0 0 0 0 0 0 + 112.0076 30.3520 -16.5238 C 0 0 0 0 0 3 0 0 0 0 0 0 + 111.5155 30.4749 -15.0761 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9083 28.5516 -12.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1444 29.8064 -12.7375 F 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 + 17 6 1 0 0 0 0 + 19 17 2 0 0 0 0 + 19 21 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 31 2 0 0 0 0 + 22 24 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 29 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 2 0 0 0 0 + 27 25 1 0 0 0 0 + 27 28 1 0 0 0 0 + 30 29 1 0 0 0 0 + 30 2 1 0 0 0 0 + 31 30 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 32 36 0 0 1 0 0 0 0 0999 V2000 + 106.2607 25.3837 -14.4136 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.4604 26.4565 -13.6261 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.0906 26.2996 -12.2009 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2722 25.6618 -11.4740 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0445 26.0347 -11.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3160 25.5911 -10.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9474 24.7443 -9.3593 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4541 24.0727 -8.3225 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.1247 22.4938 -8.7596 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.3088 22.0683 -9.2453 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3681 22.1224 -10.3437 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.0800 22.9989 -11.2703 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3240 22.8808 -12.2209 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.1784 22.7207 -11.5852 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.2829 22.0594 -10.6511 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.2499 21.9129 -9.7675 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9289 26.0363 -10.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3608 25.5191 -8.9847 F 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3214 26.9409 -10.9747 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9491 27.1573 -10.9178 N 0 0 0 0 0 1 0 0 0 0 0 0 + 103.0519 27.3088 -12.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5211 28.2622 -13.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5917 28.9302 -13.2576 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5996 28.6858 -14.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4216 29.5657 -15.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6312 30.0883 -15.8931 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1239 30.9465 -16.7620 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.1848 30.8160 -16.9211 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5458 29.9576 -16.0505 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7767 28.1124 -14.2500 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.2100 27.1598 -13.3650 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3883 26.8423 -12.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 1 0 0 0 + 2 31 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 17 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 16 1 0 0 0 0 + 11 10 1 1 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 17 1 0 0 0 0 + 21 19 2 0 0 0 0 + 22 23 2 0 0 0 0 + 22 21 1 0 0 0 0 + 24 22 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 2 0 0 0 0 + 27 26 1 0 0 0 0 + 28 27 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 25 1 0 0 0 0 + 30 24 2 0 0 0 0 + 30 31 1 0 0 0 0 + 31 32 1 0 0 0 0 + 32 21 1 0 0 0 0 + 32 5 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 32 0 0 0 0 0 0 0 0999 V2000 + 105.3215 23.7917 -8.8583 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7691 23.7833 -9.3795 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5663 24.8722 -9.5377 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5673 25.6814 -10.4556 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5764 25.8583 -11.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5054 26.8237 -12.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3535 27.7324 -12.3909 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4847 28.3560 -13.7658 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7901 29.2490 -13.7814 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.3842 29.4837 -14.9111 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7534 29.5014 -16.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.2060 29.5394 -16.6165 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.8670 29.2755 -18.0479 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4522 29.3361 -18.5559 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3904 29.2228 -17.7310 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3790 29.4439 -16.5121 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4038 26.9494 -12.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4150 27.8690 -13.7591 F 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2456 26.2313 -12.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0578 26.5918 -12.6013 N 0 0 0 0 0 1 0 0 0 0 0 0 + 102.3669 25.1731 -11.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3773 24.2117 -11.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2950 24.4938 -11.4508 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6494 23.0467 -10.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7477 21.9385 -10.1341 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.3154 20.7290 -9.7426 N 0 0 0 0 0 1 0 0 0 0 0 0 + 102.7761 22.9223 -9.9198 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6996 23.8189 -10.0464 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5465 24.8824 -10.9123 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 1 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 29 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 11 1 0 0 0 0 + 17 19 2 0 0 0 0 + 17 6 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 21 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 29 2 0 0 0 0 + 22 24 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 25 1 0 0 0 0 + 24 27 2 0 0 0 0 + 25 26 1 0 0 0 0 + 28 27 1 0 0 0 0 + 28 2 1 0 0 0 0 + 29 28 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 29 0 0 1 0 0 0 0 0999 V2000 + 112.3840 29.4850 -16.6548 C 0 0 0 0 0 1 0 0 0 0 0 0 + 111.2168 28.9330 -16.1623 N 0 0 0 0 0 2 0 0 0 0 0 0 + 110.1003 29.7334 -15.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.2309 30.7334 -15.2359 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.9628 29.0201 -15.0896 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.9574 29.6403 -14.1303 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.1695 28.9370 -12.8767 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.1148 27.5789 -12.7541 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.9493 26.6038 -12.3224 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6641 27.2242 -12.8036 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5143 26.4761 -12.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5219 25.2853 -12.1288 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3910 27.3351 -12.7075 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4039 28.5770 -13.2363 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2408 28.9590 -13.2215 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3657 28.0995 -12.6301 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0851 27.0457 -12.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3919 25.9612 -11.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9803 24.8057 -11.1342 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3151 23.9120 -10.2629 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.0468 24.0348 -10.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.5157 23.0138 -9.1460 O 0 0 0 0 0 0 0 0 0 0 0 0 + 98.2824 23.0831 -8.8138 C 0 0 0 0 0 1 0 0 0 0 0 0 + 99.3744 25.2057 -10.4206 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.0649 26.1437 -11.2480 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.5584 26.9101 -13.6782 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.4468 27.5002 -14.8016 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 3 1 1 0 0 0 + 5 27 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 11 1 0 0 0 0 + 13 17 2 0 0 0 0 + 14 15 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 25 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 21 2 0 0 0 0 + 25 24 1 0 0 0 0 + 26 8 2 0 0 0 0 + 27 26 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 30 0 0 1 0 0 0 0 0999 V2000 + 101.2039 21.5317 -9.4268 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.4479 22.0862 -9.8454 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3216 23.3479 -10.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1121 24.0201 -10.3499 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9858 25.2637 -11.0853 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1364 25.8819 -11.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0436 27.1595 -12.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8377 27.6450 -12.3444 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9385 28.6971 -12.9411 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0996 29.0282 -13.4364 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8309 28.1146 -12.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1826 28.2433 -12.8123 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7257 27.4126 -12.6771 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7216 29.3838 -13.2708 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0612 29.8378 -13.1646 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1228 28.7839 -13.5254 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.3555 28.7450 -15.0334 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.3252 27.8193 -15.5034 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.0709 27.2940 -14.4907 C 0 0 1 0 0 3 0 0 0 0 0 0 + 110.1816 26.5766 -15.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 + 111.1894 27.1016 -15.4017 O 0 0 0 0 0 0 0 0 0 0 0 0 + 110.2268 25.2535 -15.2254 N 0 0 0 0 0 0 0 0 0 0 0 0 + 109.1961 24.7290 -14.7790 C 0 0 0 0 0 1 0 0 0 0 0 0 + 111.2898 24.4088 -15.8185 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.5062 28.2274 -13.4280 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.3811 28.9331 -12.8524 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2828 25.1795 -11.4763 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4025 24.1231 -10.5914 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 27 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 7 2 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 15 1 0 0 0 0 + 14 12 1 0 0 0 0 + 16 15 1 6 0 0 0 + 16 26 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 6 0 0 0 + 19 25 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 20 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 22 1 0 0 0 0 + 25 26 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 29 0 0 0 0 0 0 0 0999 V2000 + 111.5187 24.2167 -12.9121 C 0 0 0 0 0 1 0 0 0 0 0 0 + 110.4953 25.3243 -12.6088 N 0 0 0 0 0 2 0 0 0 0 0 0 + 109.8199 25.4231 -13.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.1256 24.9343 -14.9418 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.7800 26.4639 -13.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.3552 27.1164 -12.3546 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.2133 27.8392 -12.2982 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.6521 28.2154 -13.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3668 29.0580 -13.3634 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.2001 28.2970 -13.0227 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9775 28.8064 -13.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7529 29.7596 -13.8793 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8754 27.9622 -12.6769 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5700 28.3417 -12.7069 N 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9242 27.4414 -12.0516 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7005 26.3876 -11.6505 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9566 26.7382 -12.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9698 25.7926 -11.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8396 24.7339 -11.0640 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7882 23.8764 -10.6381 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.8666 23.8353 -11.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7480 22.9019 -10.6685 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8850 23.1218 -10.8319 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.8591 24.5076 -12.2747 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9671 25.6390 -12.2678 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.2013 27.6788 -14.7506 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.0175 26.6288 -14.8008 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 13 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 17 2 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 20 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 21 1 0 0 0 0 + 25 18 2 0 0 0 0 + 26 8 1 0 0 0 0 + 27 26 1 0 0 0 0 + 27 5 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 25 0 0 0 0 0 0 0 0999 V2000 + 102.5518 21.0550 -9.2228 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.3899 21.7640 -9.4029 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5211 22.9885 -10.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4181 23.8365 -10.1836 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5698 25.0215 -10.9244 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7641 25.4147 -11.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8766 26.7314 -12.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7240 27.4171 -12.2892 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0429 28.5735 -12.8503 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3256 28.6843 -13.0870 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8520 27.4993 -12.6488 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2219 27.2626 -12.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7773 26.1141 -12.5912 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9552 28.3510 -13.2706 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4028 28.3036 -13.1262 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.2194 29.2792 -13.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2898 30.5899 -13.7141 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.1207 31.3010 -14.4055 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.8375 30.6633 -15.4662 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.5913 29.4015 -15.8134 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.7586 28.6777 -14.9922 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8231 24.6200 -11.1772 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6982 23.4423 -10.4203 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 22 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 7 2 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 15 2 0 0 0 0 + 14 12 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 16 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 25 0 0 0 0 0 0 0 0999 V2000 + 100.8527 21.2475 -9.0288 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.0510 21.9220 -9.1826 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8519 23.0735 -9.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9669 23.6280 -10.4378 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9504 24.7665 -11.2286 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7987 25.4913 -11.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7722 26.7749 -12.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5529 27.3590 -12.1776 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7417 28.5282 -12.7202 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9241 28.7240 -13.1569 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6127 27.5975 -12.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0089 27.4919 -12.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6764 26.4440 -12.7013 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6172 28.6060 -13.4779 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0063 28.7760 -13.4393 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4944 29.7476 -14.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7503 29.2500 -14.6890 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.5911 29.7709 -15.6559 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.2575 30.8511 -16.2018 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9504 31.1028 -16.1881 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1212 30.6433 -15.1874 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6765 24.9411 -10.8948 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6631 23.7460 -10.1606 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 22 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 7 2 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 15 1 0 0 0 0 + 14 12 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 16 2 0 0 0 0 + 22 23 2 0 0 0 0 + 23 3 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 25 0 0 0 0 0 0 0 0999 V2000 + 100.1104 21.5818 -8.9504 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.4286 21.9686 -9.2958 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4311 23.1568 -10.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6303 23.6079 -10.4064 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7217 24.7639 -11.1921 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6426 25.5741 -11.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7198 26.8626 -12.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5439 27.5443 -12.2211 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8352 28.6927 -12.8016 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0784 28.7986 -13.1540 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6542 27.6343 -12.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0428 27.3720 -12.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5841 26.2405 -12.7169 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7266 28.4602 -13.4289 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1815 28.4195 -13.4127 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7661 29.4001 -14.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6315 28.6446 -15.1441 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.5005 29.3058 -15.9703 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.3929 30.6665 -15.9986 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3494 31.3118 -15.6013 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8013 30.6329 -14.6022 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4439 25.1813 -10.8854 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3092 23.9643 -10.2167 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 22 1 0 0 0 0 + 7 6 1 0 0 0 0 + 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28.7093 -12.8946 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5737 28.3497 -12.4725 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6064 27.2089 -11.7981 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8456 26.6928 -11.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0665 25.4437 -11.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3246 24.8578 -11.1676 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5393 23.8013 -10.2577 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5050 23.1180 -9.6858 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2332 23.6612 -9.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2460 23.0483 -9.1512 O 0 0 0 0 0 1 0 0 0 0 0 0 + 101.0057 24.7623 -10.6511 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 1 1 0 0 0 + 5 6 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 5 1 0 0 0 0 + 11 15 2 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 22 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 19 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 20 2 0 0 0 0 +M END 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23.7794 -10.2276 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4465 23.2123 -10.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7146 21.8984 -9.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6585 21.7844 -8.6996 F 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5269 21.5114 -8.7884 F 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9619 20.9371 -9.8745 F 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5848 23.9555 -10.3583 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4443 25.0151 -11.3276 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 1 1 0 0 0 + 5 10 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 11 15 2 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 25 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 21 1 0 0 0 0 + 23 20 1 0 0 0 0 + 24 19 2 0 0 0 0 + 25 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 25 0 0 1 0 0 0 0 0999 V2000 + 106.5393 21.7306 -11.9282 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0488 22.7161 -11.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1519 23.8178 -11.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0462 23.7445 -10.8308 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0683 24.7023 -11.0536 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1933 25.8174 -11.6999 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0694 26.6436 -11.9891 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8690 26.2011 -11.5021 O 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9784 27.1961 -11.8034 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4954 28.1380 -12.5346 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8244 27.8635 -12.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7933 28.7492 -13.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4554 29.6834 -13.9241 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0828 28.4828 -13.0162 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0946 29.4425 -13.2948 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4531 28.9173 -13.0769 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.9962 28.4256 -14.3513 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.0561 27.8963 -14.5329 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.8538 27.6525 -13.3895 N 0 0 0 0 0 2 0 0 0 0 0 0 + 108.3533 28.3362 -12.1220 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9845 28.7744 -11.9818 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3334 25.9648 -11.9047 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3253 24.8681 -12.3001 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 3 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 11 7 2 0 0 0 0 + 12 14 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 1 0 0 0 + 16 21 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 6 1 0 0 0 0 + 23 22 1 0 0 0 0 + 23 3 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 25 0 0 0 0 0 0 0 0999 V2000 + 98.8470 23.6053 -9.7316 C 0 0 0 0 0 1 0 0 0 0 0 0 + 100.0436 23.0230 -9.4095 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0337 23.6379 -10.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2800 23.1283 -9.8907 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3994 23.7535 -10.3636 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2353 24.8239 -11.2975 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0092 25.4907 -11.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8499 26.7628 -12.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6492 27.3302 -11.9256 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6976 28.5017 -12.5895 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8421 28.7894 -13.0110 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6012 27.7162 -12.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9121 27.6768 -13.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4950 26.4755 -13.1907 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4237 28.9935 -13.3043 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5950 29.5148 -13.0969 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8129 29.1165 -13.5616 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.3574 29.8641 -14.2435 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.1500 29.2381 -15.3805 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.8988 28.3301 -15.0273 N 0 0 0 0 0 2 0 0 0 0 0 0 + 108.6769 27.5776 -13.9058 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5856 28.0343 -13.0709 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.9057 24.8406 -10.8348 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 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100.4344 28.4808 -12.1714 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5717 28.7640 -12.6816 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2732 27.5736 -12.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5678 27.4332 -13.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9590 26.3210 -13.4432 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2005 28.6745 -13.3335 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3006 28.9431 -13.6899 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5408 28.7230 -13.1141 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.4335 29.5027 -13.1241 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.6506 28.7339 -13.6807 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.1467 27.8034 -12.9581 N 0 0 0 0 0 2 0 0 0 0 0 0 + 108.3380 27.2122 -12.3437 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.0300 27.6891 -12.3153 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9149 24.7259 -11.2083 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 24 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 9 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 14 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 1 0 0 0 + 18 23 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 24 4 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 25 0 0 0 0 0 0 0 0999 V2000 + 103.7074 21.1543 -10.0126 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.5580 22.1441 -10.2667 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9794 23.3162 -10.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7585 23.4813 -10.4638 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0959 24.5879 -10.8983 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5835 25.6369 -11.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7845 26.7173 -11.9207 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4646 26.6725 -11.5946 O 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9494 27.8454 -12.1283 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7956 28.5405 -12.7865 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9767 27.8852 -12.6387 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2187 28.4434 -13.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2094 29.3837 -13.9241 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3062 27.7812 -12.7813 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5855 28.4689 -12.9148 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.7300 27.7003 -12.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0489 26.7942 -13.3069 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.0880 26.0091 -13.5419 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.7385 25.5732 -12.8490 N 0 0 0 0 0 2 0 0 0 0 0 0 + 108.5273 26.4263 -11.9427 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6505 27.6626 -11.6735 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7798 25.4685 -11.2165 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5849 24.3608 -10.8939 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.8643 23.4283 -12.5037 Cl 0 0 0 0 0 15 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 22 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 7 2 0 0 0 0 + 12 14 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 15 14 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 21 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 26 0 0 1 0 0 0 0 0999 V2000 + 101.7885 21.0110 -9.1419 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.7650 21.9327 -9.1592 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4579 23.0581 -9.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2331 23.5171 -10.1051 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0471 24.6421 -10.9221 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1026 25.4205 -11.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8824 26.7215 -12.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6392 27.2774 -11.7867 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6535 28.4327 -12.3500 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7618 28.7718 -12.8643 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5786 27.6729 -12.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8770 27.6467 -13.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4232 26.5568 -13.3229 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3375 28.9455 -13.4556 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3118 29.5669 -13.5207 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6907 29.2828 -13.5552 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.4714 28.5161 -12.6422 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.7843 28.1579 -12.9668 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.2559 28.5709 -14.1114 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.4762 29.3231 -14.8750 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3869 29.9589 -14.1014 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.3613 24.8936 -11.1608 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5147 23.8996 -10.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6333 23.7623 -9.5164 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 22 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 7 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 12 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 1 0 0 0 + 16 17 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 19 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 16 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 3 2 0 0 0 0 + 23 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 26 0 0 1 0 0 0 0 0999 V2000 + 104.3312 21.4458 -9.1484 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.0399 21.8221 -9.1898 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8101 23.0336 -9.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8103 23.9535 -10.0309 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5270 24.9490 -10.9707 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2157 25.3701 -11.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9123 26.6052 -11.9239 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6757 27.1102 -11.7805 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6019 28.2525 -12.4623 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6607 28.5887 -12.9236 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5389 27.5772 -12.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8104 27.6312 -13.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4163 26.5467 -13.2168 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1901 28.9819 -13.3832 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.2433 29.6496 -13.3344 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5293 29.2810 -13.7747 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.4178 28.4912 -12.9975 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.6417 28.1249 -13.6619 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.8351 28.5180 -14.9609 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.9514 29.2119 -15.5884 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0251 29.8380 -14.7361 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.2455 24.5672 -10.7338 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9904 25.0063 -10.5772 F 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5514 23.3922 -10.0200 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 22 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 7 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 1 0 0 0 0 + 14 12 1 0 0 0 0 + 16 15 1 1 0 0 0 + 16 17 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 19 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 16 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 24 2 0 0 0 0 + 24 3 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 26 0 0 0 0 0 0 0 0999 V2000 + 104.3354 21.5914 -9.1435 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.0210 21.8160 -9.3657 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8258 22.9964 -10.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8576 23.9285 -10.2892 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5035 24.9950 -11.1299 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1904 25.3951 -11.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8996 26.6825 -12.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6869 27.2244 -11.8455 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6608 28.3714 -12.5794 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.7237 28.7143 -12.9665 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5709 27.6914 -12.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8295 27.7188 -13.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4232 26.6382 -13.1926 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2964 29.1008 -13.2521 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4921 29.6408 -13.0623 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6094 29.2974 -13.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.4470 28.2098 -13.4390 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.4525 27.7617 -14.5026 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.5426 28.4336 -15.5984 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7312 29.3853 -15.8871 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.0055 29.9278 -14.7965 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2316 24.5783 -10.9257 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.7832 24.8972 -10.9505 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.5585 23.4022 -10.2192 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 22 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 7 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 1 0 0 0 0 + 14 12 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 16 2 0 0 0 0 + 22 24 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 3 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 32 0 0 0 0 0 0 0 0999 V2000 + 108.8108 24.8264 -12.3103 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.2559 25.8292 -12.5914 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0985 25.7003 -12.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4933 24.7029 -11.8750 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.0313 24.5061 -11.5287 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.3509 25.3949 -11.9663 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7887 25.5048 -11.8052 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9895 26.4380 -12.4137 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5990 26.4310 -12.1478 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6599 25.6538 -11.4511 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8475 24.9429 -11.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0710 23.6438 -10.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9755 23.1258 -10.3730 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6372 23.3786 -10.0417 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1981 22.7378 -9.8167 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.1121 21.3911 -9.7533 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0397 20.5647 -9.8220 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2181 19.1152 -9.7023 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.6319 18.8486 -9.3674 N 0 0 0 0 0 2 0 0 0 0 0 0 + 99.4554 19.6048 -9.3224 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.2102 21.1465 -9.4592 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0402 26.4281 -12.5183 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3455 26.6451 -12.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8428 27.8245 -13.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.9220 28.1790 -13.5237 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.2597 29.5986 -14.2711 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.4063 30.5598 -14.8070 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5147 30.0055 -14.4288 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.0082 28.8590 -13.7077 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 11 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 21 1 0 0 0 0 + 17 16 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 6 2 0 0 0 0 + 23 22 1 0 0 0 0 + 23 3 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 2 0 0 0 0 + 27 28 2 0 0 0 0 + 27 26 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 24 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 32 0 0 0 0 0 0 0 0999 V2000 + 106.4215 22.5477 -9.4514 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.0566 22.5433 -9.5613 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5201 23.6205 -10.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3303 24.5112 -10.9506 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.7839 25.5550 -11.7185 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4606 25.8736 -11.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8281 26.9890 -12.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4777 27.1426 -12.0873 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1174 28.2388 -12.6269 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1086 28.8831 -13.2407 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2074 28.1036 -12.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4529 28.4785 -13.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2281 27.5777 -13.4719 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5809 29.7412 -13.8896 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7736 30.4546 -13.9704 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8235 30.2081 -14.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.8598 29.2482 -14.6025 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.6572 28.7371 -15.9329 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.6091 29.4729 -16.9518 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7239 30.3882 -17.0028 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9032 30.7718 -16.0448 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6682 24.9493 -10.8880 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1255 23.7946 -10.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2206 22.8775 -9.6932 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6247 21.5481 -9.3781 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6573 20.7189 -8.6540 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3615 21.1841 -8.4821 O 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9197 22.2423 -9.0380 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8286 23.2429 -9.7223 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 22 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 7 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 12 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 16 2 0 0 0 0 + 22 23 2 0 0 0 0 + 23 3 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 2 0 0 0 0 + 26 27 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 24 1 0 0 0 0 + 29 28 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 32 0 0 1 0 0 0 0 0999 V2000 + 104.9623 27.0836 -12.9677 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3694 28.0570 -12.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8536 29.2918 -13.4191 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0671 29.8758 -12.7859 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2071 29.5398 -13.6038 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.7844 30.2094 -14.5633 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.8753 29.8219 -15.3221 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.6652 28.8353 -14.8923 N 0 0 0 0 0 0 0 0 0 0 0 0 + 109.2560 28.2255 -13.7311 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.0273 28.6267 -12.8875 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9891 27.9967 -12.8144 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1614 28.9223 -13.4530 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.9845 28.5583 -12.9420 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.9590 27.4397 -12.4507 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2406 27.0499 -12.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5402 25.9388 -11.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4853 25.1440 -11.0465 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6780 23.9894 -10.4024 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8321 23.6341 -10.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8415 22.6725 -9.0770 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1162 21.4193 -9.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2110 20.3090 -8.5070 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4875 19.0242 -8.8604 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0245 18.6829 -10.2719 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0778 19.8084 -10.9919 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5186 21.1536 -10.6381 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9872 24.4388 -10.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5795 23.8054 -9.9200 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7902 25.4519 -11.1813 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 11 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 4 1 1 0 0 0 + 6 5 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 15 2 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 29 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 20 1 0 0 0 0 + 21 22 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 21 2 0 0 0 0 + 27 19 2 0 0 0 0 + 27 28 1 0 0 0 0 + 29 27 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 25 0 0 0 0 0 0 0 0999 V2000 + 104.1274 21.4316 -9.3763 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.7883 21.7116 -9.3394 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5002 22.8947 -9.9676 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2214 23.3007 -10.0495 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9461 24.4610 -10.7363 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9409 25.2326 -11.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6477 26.4909 -11.9754 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3480 26.9266 -11.8045 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2685 28.1098 -12.3513 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3708 28.5376 -12.8574 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2612 27.4878 -12.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5509 27.6262 -13.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1747 26.6096 -13.2256 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8941 28.9451 -13.4748 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.9478 29.6400 -13.3830 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2455 29.3595 -13.7575 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.1587 28.5026 -13.0892 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.3223 28.2673 -13.8394 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.3660 28.7455 -15.3419 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6094 29.5143 -15.6648 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8231 29.9521 -14.6463 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2017 24.7580 -11.1502 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5212 23.6665 -10.3788 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 22 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 7 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 1 0 0 0 0 + 14 12 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 16 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 26 0 0 1 0 0 0 0 0999 V2000 + 100.4078 21.7808 -9.1359 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.7345 22.1880 -9.3846 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7440 23.4311 -9.9895 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5889 24.1148 -10.0915 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6095 25.3251 -10.6926 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7533 25.8335 -11.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6901 27.0590 -12.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4983 27.7480 -11.9816 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6082 28.7974 -12.7365 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.7878 29.0159 -13.1950 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5105 27.9430 -12.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8362 27.8394 -13.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2496 26.7351 -13.1735 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4602 29.0298 -13.4229 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6107 29.5489 -13.2343 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8582 28.9525 -13.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5868 29.4756 -14.2369 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.5004 28.7690 -15.0720 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.0634 27.8093 -14.6138 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.6146 27.2026 -13.5712 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5024 27.9103 -12.8185 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8953 25.0702 -11.2647 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9371 23.9507 -10.4128 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.4201 23.3543 -9.8188 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 22 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 7 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 1 0 0 0 0 + 14 12 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 21 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 19 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 3 1 0 0 0 0 + 23 24 1 1 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 26 0 0 0 0 0 0 0 0999 V2000 + 102.6521 21.2249 -9.2106 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.5228 22.1726 -9.5523 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9837 23.2734 -10.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6972 23.5937 -10.1165 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2032 24.6802 -10.8127 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1277 25.5513 -11.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7134 26.8164 -11.9979 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4719 27.3115 -11.5851 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3468 28.4378 -12.2304 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3755 28.8355 -12.8680 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2567 27.7700 -12.7377 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5020 27.7427 -13.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8458 26.6587 -13.9916 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0659 28.9656 -13.6507 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1549 29.3129 -14.0779 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4437 29.0150 -13.5898 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9530 27.8520 -13.1264 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.2521 27.4748 -12.9609 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.0190 28.0587 -13.5008 N 0 0 0 0 0 2 0 0 0 0 0 0 + 108.5029 29.1411 -14.0560 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3055 29.8275 -13.4689 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4492 25.2372 -11.4738 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8489 24.1454 -10.8249 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5425 23.9453 -10.8153 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 7 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 12 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 21 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 6 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 26 0 0 1 0 0 0 0 0999 V2000 + 101.8723 20.9752 -9.1945 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.8341 21.8995 -9.1492 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5361 23.0560 -9.8519 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3531 23.5075 -10.1753 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0884 24.5941 -10.8975 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1275 25.3447 -11.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8179 26.5981 -11.9944 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5137 27.0484 -11.8369 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4632 28.2113 -12.3965 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5536 28.6344 -12.8860 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4459 27.5815 -12.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7340 27.6278 -13.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3077 26.5451 -13.2892 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1010 28.9496 -13.4998 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1194 29.6333 -13.4374 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4535 29.3191 -13.7460 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.0230 29.9568 -14.5220 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.0040 29.3126 -15.4083 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.8488 28.5625 -14.7659 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.5735 28.1687 -13.4892 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.3361 28.4943 -12.9782 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4093 24.9467 -11.0539 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5998 23.9500 -10.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1535 23.5549 -9.6221 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 22 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 7 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 1 0 0 0 0 + 14 12 1 0 0 0 0 + 16 15 1 1 0 0 0 + 16 21 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 3 1 0 0 0 0 + 23 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 27 0 0 0 0 0 0 0 0999 V2000 + 106.4637 22.6693 -11.1456 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.3942 23.0075 -10.3343 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6281 23.9458 -10.9147 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6489 24.4354 -12.2191 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7687 25.4186 -12.6619 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8329 25.9158 -11.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9263 27.0043 -12.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6668 26.9033 -11.7331 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0266 28.0143 -12.1847 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7902 28.8055 -12.8786 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0081 28.2134 -12.8895 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2135 28.8757 -13.4733 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1357 29.8540 -14.1575 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3599 28.3142 -13.0509 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5919 28.8704 -13.5135 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7107 27.9163 -13.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.4305 28.3658 -12.1814 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.3455 27.6705 -11.9078 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.7624 26.4509 -12.4114 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0647 26.0257 -13.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.4724 24.4051 -13.9787 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0429 26.7922 -13.9365 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6640 25.2448 -10.6694 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5170 24.3344 -10.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2666 23.8563 -8.5706 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 24 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 23 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 11 7 2 0 0 0 0 + 12 14 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 20 1 0 0 0 0 + 22 16 2 0 0 0 0 + 23 24 2 0 0 0 0 + 24 25 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 27 0 0 1 0 0 0 0 0999 V2000 + 100.8429 21.7299 -9.2130 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.1040 22.2208 -9.5647 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0411 23.4656 -10.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8618 24.2075 -10.1990 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7693 25.4594 -10.7631 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9206 25.9340 -11.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8483 27.1925 -12.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6630 27.8551 -12.0767 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7856 28.9297 -12.7655 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.9374 29.1740 -13.2750 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6529 28.0896 -12.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9534 28.0223 -13.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2953 26.8900 -13.3747 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6009 29.1912 -13.4755 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7996 29.6737 -13.3404 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9577 29.0198 -13.8700 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.6534 27.9764 -13.2528 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.5644 27.1684 -14.2222 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.8347 27.7114 -15.3986 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.2451 28.8035 -15.8218 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.7359 29.1914 -17.1287 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.4550 29.4345 -15.0325 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0969 25.1780 -11.4553 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1870 24.0786 -10.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7269 23.4966 -10.1207 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 23 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 7 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 1 0 0 0 0 + 14 12 1 0 0 0 0 + 16 15 1 1 0 0 0 + 16 17 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 19 1 0 0 0 0 + 20 22 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 16 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 26 26 0 0 0 0 0 0 0 0999 V2000 + 109.8911 25.3209 -12.5835 C 0 0 0 0 0 15 0 0 0 0 0 0 + 108.9245 25.9610 -13.0040 O 0 0 0 0 0 1 0 0 0 0 0 0 + 108.1284 26.7703 -12.8475 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0529 27.7496 -12.3055 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3922 28.4024 -13.1395 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.1144 29.1266 -13.5106 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0326 28.3756 -13.0198 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7864 28.7242 -13.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4681 29.6607 -14.0567 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7706 27.9129 -12.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4664 28.2534 -12.5501 N 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9167 27.3661 -11.7922 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7671 26.3282 -11.4498 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9578 26.7067 -12.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0753 25.8046 -11.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9569 25.4468 -12.7923 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.9882 24.6266 -12.5560 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.2282 24.1523 -11.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3256 23.4490 -10.6756 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0616 23.0008 -11.8915 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.2520 24.4113 -10.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1297 23.9193 -8.6852 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1914 25.1585 -10.5640 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.1684 28.8518 -12.6207 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.1623 27.7651 -13.0045 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.4965 26.5907 -13.4813 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5 24 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 10 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 1 0 0 0 0 + 10 14 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 23 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 18 21 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 0 0 0 0 + 23 21 2 0 0 0 0 + 24 4 1 0 0 0 0 + 25 3 1 0 0 0 0 + 26 2 1 0 0 0 0 + 26 3 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 30 0 0 1 0 0 0 0 0999 V2000 + 108.4880 25.6840 -13.6327 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.1758 27.0233 -13.6915 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8630 27.2102 -13.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9816 26.1560 -13.1205 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.6400 26.4588 -12.8053 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1182 27.6821 -13.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6576 27.9572 -12.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1707 29.0971 -13.3834 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7995 29.0573 -13.0030 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4034 28.0681 -12.3786 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5469 27.3515 -12.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4096 26.1570 -11.7201 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1835 25.3336 -12.2710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4569 25.8026 -10.8435 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.7065 25.3038 -9.7249 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6986 24.3208 -9.1292 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.5606 23.6668 -8.2497 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.5539 22.3956 -8.1764 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0715 21.2273 -9.1308 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7590 21.8086 -10.0712 C 0 0 1 0 0 3 0 0 0 0 0 0 + 100.5116 21.6135 -10.8980 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.1502 22.3623 -11.6941 F 0 0 0 0 0 15 0 0 0 0 0 0 + 100.4072 20.4489 -10.4109 F 0 0 0 0 0 0 0 0 0 0 0 0 + 99.6368 21.8645 -10.9264 F 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8941 23.2501 -9.8453 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.9011 28.6324 -13.6718 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2994 28.4108 -13.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1846 29.6797 -14.4988 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 11 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 14 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 1 0 0 0 0 + 16 15 1 1 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 1 0 0 0 + 19 18 2 0 0 0 0 + 20 21 1 1 0 0 0 + 20 25 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 23 1 0 0 0 0 + 24 21 1 0 0 0 0 + 25 16 1 0 0 0 0 + 25 17 1 0 0 0 0 + 26 6 2 0 0 0 0 + 27 26 1 0 0 0 0 + 27 3 2 0 0 0 0 + 28 27 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 26 0 0 1 0 0 0 0 0999 V2000 + 104.1251 21.3808 -9.4127 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.8179 21.8557 -9.3858 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6818 23.0489 -10.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7267 23.8069 -10.4862 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5092 24.8972 -11.3617 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2512 25.4741 -11.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0190 26.7578 -12.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7481 27.2496 -11.8628 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7192 28.4106 -12.4688 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8456 28.8011 -12.9298 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6921 27.7292 -12.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9992 27.7341 -13.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5376 26.6354 -13.4306 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3862 29.0420 -13.5177 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4279 29.6476 -13.5076 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7801 29.2557 -13.7668 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.6019 28.3445 -13.0844 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.8208 27.9767 -13.6134 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.0779 28.4904 -14.8501 N 0 0 0 0 0 2 0 0 0 0 0 0 + 108.3447 29.4280 -15.3504 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3868 29.9942 -14.3596 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.1954 24.7732 -10.8236 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4127 23.6063 -10.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0758 22.8780 -9.3500 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 22 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 7 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 1 0 0 0 0 + 14 12 1 0 0 0 0 + 16 15 1 1 0 0 0 + 16 17 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 16 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 3 1 0 0 0 0 + 23 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 27 0 0 1 0 0 0 0 0999 V2000 + 107.8043 24.1576 -10.7492 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.0601 24.1833 -10.6453 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7750 24.4866 -11.1904 C 0 0 2 0 0 0 0 0 0 0 0 0 + 105.2809 24.6904 -12.2278 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1836 25.3377 -12.2051 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3318 25.7779 -11.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0974 26.4683 -11.8897 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9929 25.8959 -11.3759 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0132 26.7631 -11.6644 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4001 27.7338 -12.4202 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7402 27.5848 -12.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5903 28.5520 -13.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1439 29.4323 -13.9491 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9102 28.2054 -13.1737 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.9376 29.0111 -13.6565 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2292 28.2808 -13.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0555 29.0204 -13.1435 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.2394 28.3897 -13.0301 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.5551 27.2647 -13.4874 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6925 26.5106 -13.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.1267 25.1688 -13.8410 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.4960 27.0442 -14.1616 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8586 25.6618 -10.4959 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.1413 25.0975 -10.3077 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7492 23.2096 -11.5015 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 25 1 1 0 0 0 + 3 2 1 0 0 0 0 + 3 24 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 23 2 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 11 7 2 0 0 0 0 + 12 14 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 20 1 0 0 0 0 + 22 16 2 0 0 0 0 + 23 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 27 0 0 0 0 0 0 0 0999 V2000 + 104.0148 21.1018 -10.2656 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.6352 21.9961 -10.7880 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9337 23.0150 -10.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7033 23.0119 -10.2678 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9296 24.0148 -10.5426 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2509 25.0394 -11.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3394 26.0827 -11.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1721 25.8970 -11.2054 O 0 0 0 0 0 0 0 0 0 0 0 0 + 99.5382 27.0395 -11.6620 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2080 27.7910 -12.3800 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3874 27.2291 -12.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6000 27.9275 -12.9194 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5114 28.7209 -13.5050 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5426 27.5389 -12.5782 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.8030 28.2436 -12.8823 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.8130 28.1359 -13.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2114 28.3577 -13.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6234 27.1872 -13.2306 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.0017 27.5361 -13.1889 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.2069 28.2419 -13.7783 N 0 0 0 0 0 2 0 0 0 0 0 0 + 109.2414 29.2985 -14.0992 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9402 29.2607 -13.7798 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4613 25.0078 -11.6980 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2810 23.9033 -11.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9244 23.8917 -12.5335 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 7 2 0 0 0 0 + 12 14 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 19 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 17 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 6 2 0 0 0 0 + 24 3 2 0 0 0 0 + 25 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 29 0 0 1 0 0 0 0 0999 V2000 + 107.4513 23.8405 -12.0833 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.7283 23.1149 -11.2412 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5115 23.7071 -11.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1432 24.8113 -11.1473 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7972 25.4898 -10.6571 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8401 24.6262 -11.0686 C 0 0 2 0 0 3 0 0 0 0 0 0 + 101.4834 25.0047 -11.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6317 24.0919 -10.4633 O 0 0 0 0 0 0 0 0 0 0 0 0 + 99.4430 24.6860 -10.5274 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.4099 25.8135 -11.2199 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7200 26.0459 -11.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1172 27.2254 -12.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3317 28.1016 -12.6393 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4347 27.2889 -12.5754 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9064 28.4253 -13.3614 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3928 28.3829 -13.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9709 27.6570 -13.9833 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1337 27.2840 -14.5078 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0081 28.2579 -13.5931 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.3245 28.3126 -13.6986 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.7391 28.8589 -13.7337 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.8030 29.3563 -13.2907 N 0 0 0 0 0 1 0 0 0 0 0 0 + 106.5717 29.0109 -13.1165 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.2978 29.0536 -12.7078 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2597 23.4239 -10.8818 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5383 22.9275 -10.9311 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5638 21.4044 -11.0847 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 26 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 25 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 11 7 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 12 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 24 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 23 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 21 22 1 0 0 0 0 + 23 24 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 34 0 0 1 0 0 0 0 0999 V2000 + 106.2767 25.5866 -12.4328 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5382 26.7528 -12.7904 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8864 28.1324 -12.8676 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2320 28.4599 -12.3914 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.0907 28.1159 -13.0476 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.4680 28.9185 -14.2899 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.0090 28.9683 -15.4584 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.5511 29.3044 -16.6819 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.1721 29.2014 -16.4987 C 0 0 0 0 0 0 0 0 0 0 0 0 + 111.2850 29.2932 -17.4578 N 0 0 0 0 0 0 0 0 0 0 0 0 + 112.5754 29.3151 -17.3090 O 0 0 0 0 0 0 0 0 0 0 0 0 + 110.5977 29.6856 -18.5294 O 0 0 0 0 0 0 0 0 0 0 0 0 + 110.6357 29.0966 -15.4942 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.9690 28.7931 -14.4457 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.1098 26.7791 -12.7461 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.4087 27.8531 -13.2661 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1848 28.0393 -13.1232 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4856 27.2422 -12.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2713 27.6259 -12.2900 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0300 26.0633 -11.7944 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6184 25.0207 -11.0319 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5929 24.3313 -10.6724 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6182 23.5386 -9.3877 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3282 22.1470 -9.6201 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2422 21.2127 -9.9162 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4847 19.9165 -9.1667 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5727 19.5674 -8.5222 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.2399 20.4127 -8.8799 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.1448 21.6526 -9.4764 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7229 24.7381 -11.2663 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.3515 25.8234 -12.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 6 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 13 2 0 0 0 0 + 10 11 2 0 0 0 0 + 10 9 1 0 0 0 0 + 12 10 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 6 1 0 0 0 0 + 15 2 1 1 0 0 0 + 15 31 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 23 1 0 0 0 0 + 24 29 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 28 1 0 0 0 0 + 30 22 1 0 0 0 0 + 31 20 2 0 0 0 0 + 31 30 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 39 37 0 0 0 0 0 0 0 0999 V2000 + 107.1499 15.7998 -5.9152 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5474 16.6020 -6.9081 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.8154 17.6959 -6.8810 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.0453 18.0016 -8.2794 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7841 17.6031 -8.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.8153 17.8150 -10.5050 S 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5672 16.9429 -10.6810 O 0 0 0 0 0 1 0 0 0 0 0 0 + 109.4948 18.5889 -9.8970 O 0 0 0 0 0 1 0 0 0 0 0 0 + 107.0521 18.8183 -11.2014 N 0 0 0 0 0 1 0 0 0 0 0 0 + 107.2603 19.9899 -11.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.8428 21.0057 -10.2677 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5306 22.1261 -10.4435 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.4018 22.5827 -10.6314 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.7735 23.9775 -9.3836 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.6044 25.0326 -10.0974 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.2132 25.1308 -10.5029 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.2655 25.8053 -11.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 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C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.6208 20.1153 -11.3083 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3548 16.8576 -8.3289 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.2037 16.7248 -6.7909 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 3 3 0 0 0 0 + 5 38 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 8 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 35 1 0 0 0 0 + 24 22 2 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 2 0 0 0 0 + 26 34 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 27 1 0 0 0 0 + 28 29 1 0 0 0 0 + 30 29 1 0 0 0 0 + 31 30 1 0 0 0 0 + 32 31 1 0 0 0 0 + 32 33 1 0 0 0 0 + 33 28 2 0 0 0 0 + 34 35 1 0 0 0 0 + 35 19 2 0 0 0 0 + 36 12 1 0 0 0 0 + 37 10 2 0 0 0 0 + 39 1 3 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 33 36 0 0 1 0 0 0 0 0999 V2000 + 113.0524 25.9272 -16.8595 C 0 0 0 0 0 1 0 0 0 0 0 0 + 113.7606 25.5730 -15.4043 S 0 0 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101.2257 25.3677 -11.2526 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3458 24.7126 -11.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1911 23.7221 -10.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3650 23.0880 -9.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5295 22.5340 -9.8173 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6671 21.2289 -9.3216 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7664 20.3070 -9.1843 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6867 21.2708 -9.5158 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4006 22.7624 -9.8529 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3502 25.2188 -11.8629 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7223 26.4284 -12.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.9034 25.6006 -14.2271 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.6828 24.8542 -15.4072 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 3 1 0 0 0 0 + 3 5 1 0 0 0 0 + 4 2 2 0 0 0 0 + 5 2 1 0 0 0 0 + 6 5 1 1 0 0 0 + 6 33 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 32 1 0 0 0 0 + 9 10 1 6 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 15 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 31 1 0 0 0 0 + 16 15 2 0 0 0 0 + 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24.8444 -11.2255 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4149 24.6655 -10.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0043 23.8934 -10.1029 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5551 25.7309 -11.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2001 25.6715 -11.2104 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2913 26.6236 -11.6333 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7352 27.6874 -12.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8874 28.7047 -12.6465 O 0 0 0 0 0 1 0 0 0 0 0 0 + 102.1247 27.8383 -12.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8096 28.7623 -13.2374 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1256 28.3566 -13.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2241 29.0886 -13.9400 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.6196 28.8796 -13.7478 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9625 30.0487 -13.8409 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.2749 27.2233 -12.6473 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0426 26.9090 -12.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1080 21.8311 -8.8226 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.2217 20.8844 -8.6033 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 4 2 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 5 2 1 0 0 0 0 + 6 29 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 1 0 0 0 + 9 28 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 2 0 0 0 0 + 15 16 1 0 0 0 0 + 15 13 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 18 2 0 0 0 0 + 20 27 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 22 26 1 0 0 0 0 + 23 25 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 22 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 15 2 0 0 0 0 + 28 29 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 34 0 0 1 0 0 0 0 0999 V2000 + 110.5970 19.9842 -9.4069 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.6606 18.4204 -9.3907 S 0 0 0 0 0 0 0 0 0 0 0 0 + 109.3885 18.4372 -10.4835 O 0 0 0 0 0 0 0 0 0 0 0 0 + 110.5981 17.4482 -8.9258 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.5604 18.9439 -8.5274 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5768 19.6918 -9.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5157 19.7088 -8.1209 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.7526 20.5429 -8.1733 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.6504 21.5363 -9.1685 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.5635 22.5980 -8.9965 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5137 22.9669 -9.1182 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8185 23.8309 -10.0106 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4837 24.5796 -11.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5658 24.3594 -11.4926 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7011 25.6601 -11.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3704 25.7539 -11.1771 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5464 26.7354 -11.7091 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0817 27.7511 -12.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3481 28.8130 -12.7842 O 0 0 0 0 0 1 0 0 0 0 0 0 + 102.4604 27.7633 -12.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3558 28.6771 -13.2799 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5414 28.0852 -13.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6006 28.7253 -14.1128 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.0114 29.9820 -13.7223 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0110 30.4800 -14.9934 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4603 29.9201 -15.8996 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4045 28.8293 -15.5351 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5214 26.8875 -12.8591 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2731 26.7483 -12.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1950 21.2227 -10.4910 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3251 20.3740 -10.3966 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 4 2 0 0 0 0 + 2 5 1 0 0 0 0 + 3 2 2 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 1 6 0 0 0 + 9 8 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 16 1 0 0 0 0 + 15 13 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 18 2 0 0 0 0 + 20 29 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 22 28 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 22 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 23 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 15 2 0 0 0 0 + 30 31 1 0 0 0 0 + 30 9 1 0 0 0 0 + 31 6 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 33 37 0 0 0 0 0 0 0 0999 V2000 + 111.9791 28.9366 -18.5375 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.7144 28.8623 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0 0 0 + 100.9971 25.1544 -10.8712 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0801 24.3051 -10.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0040 23.0596 -10.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7235 22.6628 -9.6317 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5329 21.3911 -9.0794 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7338 20.5677 -8.8553 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6723 19.1058 -7.8177 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9891 21.0535 -9.1946 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1437 22.2923 -9.7922 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1529 24.7621 -11.3791 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7201 25.9930 -12.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.9996 29.9101 -14.6838 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.8805 29.7484 -15.5089 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 5 1 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 4 2 2 0 0 0 0 + 5 2 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 33 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 15 1 0 0 0 0 + 15 31 1 0 0 0 0 + 16 15 2 0 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26.7432 -12.3274 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7815 26.4385 -11.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8653 24.2649 -12.4166 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.9627 24.8689 -13.0585 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 5 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 2 2 0 0 0 0 + 6 5 1 6 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 6 0 0 0 + 10 11 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 2 0 0 0 0 + 15 16 1 0 0 0 0 + 15 13 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 18 2 0 0 0 0 + 20 31 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 30 1 0 0 0 0 + 23 22 1 0 0 0 0 + 23 29 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 24 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 1 0 0 0 + 26 28 1 0 0 0 0 + 28 29 1 0 0 0 0 + 30 31 1 0 0 0 0 + 31 15 2 0 0 0 0 + 32 9 1 0 0 0 0 + 33 6 1 0 0 0 0 + 33 32 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 34 37 0 0 1 0 0 0 0 0999 V2000 + 113.0997 24.5101 -14.1962 C 0 0 0 0 0 3 0 0 0 0 0 0 + 113.6413 25.3191 -13.6280 S 0 0 1 0 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25.1353 -11.2293 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1632 24.7648 -11.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5755 23.5830 -10.8148 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7260 22.8672 -10.0285 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0566 21.6598 -9.5027 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.1568 20.9424 -9.4956 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.3396 19.2278 -9.6419 F 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8927 21.8998 -10.5117 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6452 23.1402 -10.8064 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.7350 23.4175 -12.2629 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8049 25.5170 -12.0287 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9185 26.5578 -12.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.5313 26.5240 -14.1721 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.6980 26.2078 -14.5980 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 4 2 6 0 0 0 + 3 1 2 0 0 0 0 + 5 2 1 0 0 0 0 + 6 5 1 1 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 6 0 0 0 + 9 8 1 0 0 0 0 + 10 11 3 0 0 0 0 + 11 12 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 13 1 1 0 0 0 + 15 32 1 0 0 0 0 + 16 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106.4687 26.2301 -12.5158 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.9772 26.2732 -12.3667 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1391 27.1675 -12.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4493 28.0876 -13.0806 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7916 26.8343 -12.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8052 27.6645 -12.5765 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4399 27.4623 -12.0532 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2048 26.4527 -11.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.0523 25.8450 -10.7184 O 0 0 0 0 0 1 0 0 0 0 0 0 + 101.2198 25.5364 -11.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1042 24.4160 -10.7469 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2372 23.9229 -10.8389 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3517 22.4085 -10.5223 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4508 21.4825 -9.7307 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6870 20.0191 -9.7719 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7679 19.2390 -9.8991 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5607 19.9878 -10.6126 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2229 21.9141 -10.5163 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0963 24.7327 -11.4760 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.4030 25.7394 -11.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.5799 25.2114 -12.0149 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.7504 24.9291 -11.4005 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 1 0 0 0 + 4 2 1 0 0 0 0 + 4 1 1 0 0 0 0 + 5 2 1 0 0 0 0 + 6 32 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 31 1 0 0 0 0 + 9 8 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 30 1 0 0 0 0 + 16 15 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 20 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 21 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 28 1 0 0 0 0 + 23 24 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 26 1 0 0 0 0 + 29 22 1 0 0 0 0 + 30 29 1 0 0 0 0 + 30 20 2 0 0 0 0 + 31 32 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 39 43 0 0 1 0 0 0 0 0999 V2000 + 113.3385 22.6778 -8.3212 C 0 0 0 0 0 1 0 0 0 0 0 0 + 112.8724 23.2873 -9.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 + 111.9847 24.2162 -9.7716 C 0 0 0 0 0 3 0 0 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-12.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0258 28.6897 -12.7843 O 0 0 0 0 0 1 0 0 0 0 0 0 + 102.0288 27.4712 -12.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9914 28.2651 -12.9739 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1805 27.6435 -12.8705 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4326 28.2758 -13.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4967 29.6022 -13.7897 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.6140 30.1521 -14.2658 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.6324 29.3178 -14.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.6967 29.8077 -14.9428 F 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6119 28.1317 -13.8806 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5167 27.5060 -13.4211 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0310 26.4487 -12.3224 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6923 26.3253 -12.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0463 22.7171 -10.3650 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.6961 22.2041 -11.7034 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.5767 22.9638 -12.1357 C 0 0 0 0 0 3 0 0 0 0 0 0 + 113.1990 22.7024 -10.7759 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 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110.5872 31.5310 -17.3212 O 0 0 0 0 0 0 0 0 0 0 0 0 + 109.9406 30.7945 -16.3914 C 0 0 1 0 0 3 0 0 0 0 0 0 + 110.5462 30.3302 -16.3360 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.3135 28.6521 -16.0342 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.9341 28.4798 -15.8897 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.4617 29.6499 -14.8462 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.0443 29.6047 -14.3903 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7200 29.3007 -13.2065 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8625 28.0797 -13.5482 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5542 27.6608 -13.4084 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.1545 26.5338 -12.8227 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0180 25.5574 -12.4261 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7774 26.4384 -12.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9694 27.4556 -12.5121 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7113 27.3868 -12.0641 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3255 26.3257 -11.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.0721 26.3119 -10.8997 O 0 0 0 0 0 1 0 0 0 0 0 0 + 101.1720 25.3145 -11.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0068 24.1321 -10.3836 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1219 23.5292 -10.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3675 22.2463 -9.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2591 21.5176 -9.3751 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5020 20.2587 -8.7489 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8266 19.7503 -8.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9812 18.0953 -7.9204 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7581 20.5235 -9.0071 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5846 21.7849 -9.5506 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0494 24.2650 -10.9304 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3697 25.3504 -11.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.0501 30.7481 -15.0272 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 4 1 0 0 0 0 + 3 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 1 1 0 0 0 + 6 7 1 0 0 0 0 + 6 34 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 6 0 0 0 + 11 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 17 1 0 0 0 0 + 17 33 1 0 0 0 0 + 18 17 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 22 1 0 0 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103.6205 28.8123 -13.8260 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2351 28.9945 -13.5726 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6113 28.0552 -12.8055 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3958 28.2285 -12.4022 O 0 0 0 0 0 1 0 0 0 0 0 0 + 102.3347 27.0117 -12.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0067 26.0278 -11.5186 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0515 25.1804 -11.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9151 23.9013 -10.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1609 23.2943 -10.3548 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1692 22.0644 -9.7451 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0453 21.5200 -9.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3061 19.9013 -8.5790 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8904 22.1706 -9.3576 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8073 23.3445 -10.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2809 24.1289 -10.1140 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0403 25.5658 -12.0173 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6402 26.7845 -12.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 12 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 11 1 0 0 0 0 + 11 7 1 0 0 0 0 + 12 29 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 15 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 26 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 24 1 0 0 0 0 + 25 23 1 0 0 0 0 + 26 25 2 0 0 0 0 + 27 26 1 0 0 0 0 + 28 19 1 0 0 0 0 + 29 17 2 0 0 0 0 + 29 28 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 34 0 0 1 0 0 0 0 0999 V2000 + 105.5644 26.6778 -13.1051 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5820 27.4684 -13.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6365 28.7717 -13.4777 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5820 29.6514 -13.4201 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8897 29.2107 -13.5407 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4602 29.1729 -14.5543 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.2038 30.1193 -15.1202 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.8875 31.2250 -15.5711 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.8069 31.8661 -16.2131 N 0 0 0 0 0 0 0 0 0 0 0 0 + 109.7054 30.9984 -16.3722 C 0 0 1 0 0 3 0 0 0 0 0 0 + 111.2467 31.4628 -17.1506 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 109.4715 29.8507 -15.6566 C 0 0 2 0 0 3 0 0 0 0 0 0 + 109.4707 28.4835 -16.9498 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2981 27.0196 -12.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2485 27.8573 -12.8953 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0284 27.6341 -12.4013 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7995 26.5334 -11.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.6187 26.3298 -11.0326 O 0 0 0 0 0 1 0 0 0 0 0 0 + 101.8264 25.6532 -11.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8968 24.4778 -10.7239 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1419 23.9725 -10.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5449 22.7274 -10.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8379 22.3083 -10.4126 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.3990 21.0395 -9.8961 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5646 20.2442 -9.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1065 18.6259 -8.8130 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3166 20.6145 -8.9391 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7295 21.7873 -9.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0209 21.9467 -9.3550 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9123 24.8280 -11.4091 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0731 25.8574 -11.8996 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 1 1 0 0 0 + 10 9 1 0 0 0 0 + 10 12 1 0 0 0 0 + 12 13 1 6 0 0 0 + 12 7 1 0 0 0 0 + 14 31 1 0 0 0 0 + 15 14 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 19 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 20 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 28 1 0 0 0 0 + 23 22 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 2 0 0 0 0 + 25 27 1 0 0 0 0 + 25 26 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 27 2 0 0 0 0 + 30 21 1 0 0 0 0 + 31 19 2 0 0 0 0 + 31 30 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 32 0 0 0 0 0 0 0 0999 V2000 + 105.2197 27.1940 -13.0809 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1850 27.7780 -12.9627 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0240 29.0433 -13.4405 N 0 0 0 0 0 2 0 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-9.4219 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.5824 20.3187 -10.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3383 19.2928 -9.5763 F 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0574 21.2070 -10.9856 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.4168 20.8016 -11.9466 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4566 22.4711 -11.0484 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0442 25.0143 -11.5290 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0074 25.9136 -11.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 12 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 29 1 0 0 0 0 + 13 12 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 17 1 0 0 0 0 + 15 16 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 18 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 23 24 1 0 0 0 0 + 23 22 1 0 0 0 0 + 25 23 2 0 0 0 0 + 26 25 1 0 0 0 0 + 27 25 1 0 0 0 0 + 27 20 2 0 0 0 0 + 28 19 1 0 0 0 0 + 29 28 1 0 0 0 0 + 29 17 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 29 0 0 1 0 0 0 0 0999 V2000 + 108.8875 28.1720 -18.8231 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.4842 27.9676 -17.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.9007 28.0476 -16.4513 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.7547 28.6536 -16.2279 N 0 0 0 0 0 2 0 0 0 0 0 0 + 108.5517 29.5711 -14.2242 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.1349 28.7116 -13.5115 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1281 29.5632 -13.5194 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.8612 29.1515 -13.7533 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4477 27.8566 -13.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1612 26.5433 -12.9923 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8375 27.7946 -13.1137 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.1306 28.8242 -13.5193 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7811 28.8712 -13.2602 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1411 27.9345 -12.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9869 28.1436 -12.4333 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8806 26.8322 -12.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5930 25.7726 -11.6718 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4808 25.0291 -11.6141 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3117 23.7530 -10.8722 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3103 23.0283 -10.4080 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9435 22.1456 -9.8285 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8438 22.0626 -9.7565 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0829 23.2204 -10.4098 S 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6121 25.4724 -12.0019 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1642 26.6761 -12.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.6219 28.7260 -16.7259 C 0 0 0 0 0 1 0 0 0 0 0 0 + 110.0340 27.6446 -17.9204 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 9 1 6 0 0 0 + 11 25 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 23 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 18 1 0 0 0 0 + 25 16 2 0 0 0 0 + 25 24 1 0 0 0 0 + 26 4 1 0 0 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-17.8020 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 36 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 8 2 0 0 0 0 + 9 34 2 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 33 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 18 1 0 0 0 0 + 18 32 1 0 0 0 0 + 19 18 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 23 1 0 0 0 0 + 21 22 1 0 0 0 0 + 23 24 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 25 1 6 0 0 0 + 26 27 1 0 0 0 0 + 27 28 1 0 0 0 0 + 29 28 1 0 0 0 0 + 30 26 1 0 0 0 0 + 30 29 1 0 0 0 0 + 31 25 1 0 0 0 0 + 32 23 2 0 0 0 0 + 32 31 1 0 0 0 0 + 34 33 1 0 0 0 0 + 35 6 1 0 0 0 0 + 36 35 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 104.9178 25.8609 -13.3159 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3425 27.0181 -13.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9130 28.1627 -13.9374 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8840 28.7573 -14.1710 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9668 28.0874 -13.2718 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7434 27.8023 -13.1095 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.7119 28.6854 -14.0499 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.7659 29.9658 -14.1839 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.6326 30.0687 -15.2907 N 0 0 0 0 0 2 0 0 0 0 0 0 + 110.2946 28.9757 -15.4572 C 0 0 1 0 0 3 0 0 0 0 0 0 + 111.7667 28.7914 -16.2076 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 109.8558 28.2050 -14.4730 C 0 0 1 0 0 3 0 0 0 0 0 0 + 110.4124 28.0962 -12.5755 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8890 27.2020 -13.0346 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.2882 28.3925 -13.4030 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0969 28.6544 -13.0242 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4041 27.9565 -12.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.3274 28.1379 -11.9831 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9515 26.7407 -11.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5707 25.8080 -11.0186 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4348 24.7955 -10.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1207 23.4815 -10.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0186 23.2280 -9.5588 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.7599 22.1699 -9.1470 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9264 21.5220 -9.3909 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0755 22.3143 -10.2482 S 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5841 25.1030 -11.5901 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2423 26.3764 -12.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 1 0 0 0 + 10 9 1 0 0 0 0 + 10 12 1 0 0 0 0 + 12 7 1 0 0 0 0 + 12 13 1 1 0 0 0 + 14 2 1 1 0 0 0 + 14 28 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 24 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 22 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 21 1 0 0 0 0 + 28 19 2 0 0 0 0 + 28 27 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 0 0 0 0 0 0999 V2000 + 102.9956 23.1682 -9.6765 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2072 24.0348 -10.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3100 24.0976 -10.7807 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6017 23.3822 -10.3737 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5455 24.3844 -10.0704 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5412 25.5987 -10.9038 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4954 25.2619 -12.0301 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0619 24.8557 -13.3305 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.8555 24.7207 -14.2481 N 0 0 0 0 0 0 0 0 0 0 0 0 + 109.0498 25.1304 -13.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.5136 24.7826 -14.2339 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 108.8163 25.4120 -12.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.2026 26.0391 -10.8548 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1933 25.0317 -10.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8720 24.8888 -10.4730 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.8993 25.7602 -10.9383 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2035 26.8591 -11.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.3071 27.7414 -12.2061 O 0 0 0 0 0 1 0 0 0 0 0 0 + 101.5421 26.9973 -12.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2154 28.0303 -12.7195 N 0 0 0 0 0 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-11.9930 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9296 23.2469 -11.7613 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.2332 21.9101 -11.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.4690 21.2458 -11.9709 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.6901 19.9412 -12.1166 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5870 19.1487 -12.0448 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.2795 19.7672 -11.7398 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.1818 21.2250 -11.9591 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.4564 24.3003 -8.6896 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.8907 23.6225 -7.1261 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3 27 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 26 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 18 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 17 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 1 1 0 0 0 0 + 19 18 1 6 0 0 0 + 19 7 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 23 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 24 1 0 0 0 0 + 25 20 1 0 0 0 0 + 25 24 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 26 0 0 1 0 0 0 0 0999 V2000 + 104.2703 29.9397 -13.7094 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.7129 29.4749 -13.8252 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3241 28.4386 -13.0177 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2404 28.2199 -12.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3431 28.8463 -12.7078 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1102 26.8457 -12.2379 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.5139 26.0322 -11.8047 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6136 25.5697 -11.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6483 25.8522 -12.6329 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7334 25.1664 -12.4782 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.9623 25.2979 -13.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0816 24.4030 -13.1847 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.3257 24.6767 -13.6000 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.5865 25.8087 -14.1714 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.4524 26.7444 -14.3331 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.0964 26.2994 -13.8915 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5617 24.2368 -11.6254 N 0 0 1 0 0 0 0 0 0 0 0 0 + 105.4168 23.7167 -10.8151 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.0092 22.5422 -9.9319 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8102 21.7774 -9.3231 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1851 22.3979 -9.3865 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2059 24.0447 -9.3434 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5095 24.5154 -10.5283 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9310 24.2065 -11.0499 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 24 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 1 6 0 0 0 + 10 17 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 11 2 0 0 0 0 + 17 24 1 0 0 0 0 + 17 18 1 1 0 0 0 + 18 23 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 20 1 0 0 0 0 + 23 22 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 27 0 0 1 0 0 0 0 0999 V2000 + 106.4863 30.4270 -15.1334 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1531 30.4906 -13.9387 C 0 0 0 0 0 3 0 0 0 0 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C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8112 26.7473 -12.1001 S 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2798 29.2952 -15.2313 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.6021 29.7709 -15.6839 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 22 1 0 0 0 0 + 7 6 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 1 0 0 0 + 8 15 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 9 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 21 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 15 1 0 0 0 0 + 23 4 2 0 0 0 0 + 24 23 1 0 0 0 0 + 24 1 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 27 0 0 1 0 0 0 0 0999 V2000 + 103.9454 26.6597 -12.5591 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8227 23.4243 -12.8330 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8670 24.4641 -13.3307 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.7759 25.3601 -13.1544 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.6741 25.2620 -12.3646 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5763 26.2729 -12.3309 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.7208 27.4106 -12.9917 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5526 28.0278 -13.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3240 29.1013 -13.6982 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.3997 29.4264 -14.5498 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4714 29.9087 -14.6550 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5310 29.9047 -14.9770 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0752 29.0487 -13.8202 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6317 28.8826 -12.4844 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9039 28.5390 -13.8208 O 0 0 0 0 0 1 0 0 0 0 0 0 + 107.6818 29.9141 -13.3541 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.7522 30.3678 -14.9434 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3270 27.4155 -12.2644 S 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3579 26.1357 -11.7979 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.8001 25.1789 -11.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5580 24.1360 -10.5389 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9006 23.1802 -9.7071 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4871 23.2818 -9.4365 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.7962 24.3822 -9.7399 C 0 0 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0 0 0 2 0 0 0 0 0 0 + 105.9180 26.4085 -13.5988 S 0 0 0 0 0 15 0 0 0 0 0 0 + 103.4978 26.0284 -12.4049 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 26 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 13 2 0 0 0 0 + 17 10 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 9 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 19 1 0 0 0 0 + 24 23 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 33 0 0 1 0 0 0 0 0999 V2000 + 106.3745 26.7966 -12.6994 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 110.0214 22.0239 -12.5263 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.5534 21.6421 -12.2364 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5210 22.4660 -12.3982 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5437 23.9069 -12.6871 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7908 24.9547 -12.9539 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1772 24.5171 -13.1032 S 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6244 26.2146 -13.1651 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.4658 26.6068 -13.3651 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1948 27.7692 -12.9759 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.7889 27.8898 -12.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1648 27.3753 -11.5403 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.9394 27.7773 -11.1473 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.1959 28.2517 -11.7762 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.5536 28.7681 -12.8638 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0398 28.7428 -13.1074 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5962 26.9250 -12.7028 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8954 26.1883 -12.7509 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.1473 26.8585 -12.7064 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.1804 26.4870 -11.6671 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.4168 26.8975 -11.7178 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.6296 27.8314 -12.4779 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.6160 28.5383 -13.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.9513 30.0354 -13.4055 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.0276 30.9194 -13.6383 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.7798 30.5231 -13.5792 C 0 0 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105.1957 30.6297 -16.4222 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.9518 29.9924 -15.3484 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.3670 29.7880 -14.5821 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2891 28.7422 -13.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2865 27.8793 -13.7897 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9551 26.8381 -12.9887 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.9965 25.7965 -12.7990 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3721 24.9784 -12.0232 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4650 24.2173 -11.7616 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4224 24.4172 -12.6525 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9139 24.7346 -13.4610 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0773 25.7324 -13.5904 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6975 26.8404 -12.6223 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0944 26.0219 -11.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6886 26.2259 -11.3209 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.1287 25.4503 -10.4132 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8178 24.3642 -9.9488 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0019 24.0009 -10.3791 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7290 24.9021 -11.3337 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9627 28.2221 -13.1438 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 22 1 0 0 0 0 + 8 1 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 9 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 21 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 15 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 26 0 0 1 0 0 0 0 0999 V2000 + 103.9136 25.2681 -11.6389 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0516 25.8412 -14.1916 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.4407 24.9495 -13.5906 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8503 24.6462 -12.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2257 24.0691 -11.5746 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.4662 24.1795 -10.6165 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0566 24.4520 -10.8590 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5047 25.2155 -11.9967 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3483 25.6337 -11.6778 C 0 0 1 0 0 3 0 0 0 0 0 0 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26.2291 -12.6159 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2204 22.1817 -10.9362 O 0 0 0 0 0 1 0 0 0 0 0 0 + 107.4829 22.9814 -10.9877 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7697 23.1961 -11.1716 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5309 23.5142 -11.7361 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2769 24.5349 -12.4263 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4156 25.1654 -12.2994 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5948 25.8909 -12.7285 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.3308 26.0105 -12.3749 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1041 25.7047 -12.3601 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.7569 26.3222 -11.7853 C 0 0 1 0 0 3 0 0 0 0 0 0 + 100.5589 27.6771 -11.8771 C 0 0 2 0 0 0 0 0 0 0 0 0 + 101.5584 28.1473 -11.8993 C 0 0 2 0 0 0 0 0 0 0 0 0 + 101.8290 29.5207 -12.5070 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.4099 30.1113 -12.7118 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5064 29.1636 -13.1878 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6067 27.4148 -11.2486 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.1176 26.9534 -11.6097 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0628 26.4279 -13.3849 N 0 0 0 0 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25.6109 -12.3022 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 109.2229 21.2657 -11.5967 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.5598 22.3611 -11.5485 C 0 0 2 0 0 0 0 0 0 0 0 0 + 107.5047 23.5811 -11.7243 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9044 23.9532 -12.2002 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.2081 24.8996 -12.7276 N 0 0 2 0 0 0 0 0 0 0 0 0 + 107.9090 26.0772 -13.5522 S 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4058 27.0227 -13.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2944 28.2424 -13.8647 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4253 28.9590 -13.7091 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9163 29.0501 -13.9786 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5271 29.9944 -14.6612 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1201 30.0056 -14.6087 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3214 29.1970 -13.8498 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6386 28.9583 -13.5049 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9855 28.6728 -13.4547 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.8099 26.4086 -12.8254 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1225 25.1597 -12.3957 C 0 0 1 0 0 0 0 0 0 0 0 0 + 105.2275 24.1293 -11.4838 C 0 0 0 0 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0 0 0 0 0 + 103.0258 24.2543 -11.4769 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.4749 26.6885 -12.8959 N 0 0 1 0 0 4 0 0 0 0 0 0 + 106.6468 26.1589 -12.9535 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.7785 24.9945 -13.0600 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.0818 24.1262 -12.8481 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.0705 24.6762 -13.1177 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.0288 26.0765 -13.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.3233 26.5869 -13.6335 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.3757 27.8140 -14.1030 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.2898 28.6485 -13.8203 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9726 28.0027 -13.4765 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.8398 26.7187 -13.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8514 28.1017 -13.5403 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 1 0 0 0 + 9 10 2 0 0 0 0 + 9 14 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 1 1 6 0 0 0 + 15 8 1 0 0 0 0 + 16 17 1 6 0 0 0 + 16 15 1 0 0 0 0 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100.0699 27.7869 -11.6312 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9026 26.8699 -11.4677 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9295 26.8169 -12.0853 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.2044 27.5788 -13.8084 S 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6070 26.2437 -13.1830 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.7415 25.5979 -13.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.7073 24.2188 -12.6565 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.9485 23.3198 -12.6279 C 0 0 1 0 0 3 0 0 0 0 0 0 + 111.0205 23.5862 -13.1946 C 0 0 0 0 0 1 0 0 0 0 0 0 + 111.0713 25.1003 -13.7717 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.2729 25.4029 -14.1261 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.5037 26.8917 -14.2359 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.3071 27.7095 -14.3923 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.1541 27.1496 -13.8910 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.9726 26.0110 -13.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.4257 24.1242 -14.3041 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.5255 23.6584 -13.5546 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2 3 1 1 0 0 0 + 2 21 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 1 1 0 0 0 0 + 6 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-12.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7225 25.8508 -12.7378 C 0 0 2 0 0 0 0 0 0 0 0 0 + 105.7931 27.0978 -13.1308 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0882 27.2407 -13.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7031 28.0687 -14.2652 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0240 29.2061 -13.8606 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9601 30.2868 -14.2518 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.1857 31.1139 -14.4755 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.2956 31.9661 -14.7885 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.8785 32.4046 -15.0464 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7759 31.4996 -14.8388 N 0 0 0 0 0 1 0 0 0 0 0 0 + 105.6133 30.4965 -14.4131 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.2186 25.6812 -13.6362 S 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8572 24.9462 -12.7979 N 0 0 2 0 0 0 0 0 0 0 0 0 + 107.2377 23.6684 -12.4337 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3543 22.9498 -12.4743 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9388 21.7037 -12.0249 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.1184 21.1791 -11.9980 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.1176 22.1499 -12.2838 C 0 0 0 0 0 2 0 0 0 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102.0151 25.5941 -11.3358 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2932 26.3239 -11.6701 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.8790 25.7495 -12.2480 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.2819 25.9338 -12.5677 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4135 27.0874 -13.0823 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7546 27.0606 -13.4669 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.5238 28.0647 -13.6628 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6702 29.2128 -13.9076 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.8476 30.1141 -13.2496 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6606 31.1087 -12.9322 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6986 31.4501 -13.7502 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.1111 30.7791 -14.7473 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.6228 29.5114 -15.0086 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7339 25.5119 -13.4396 S 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3437 24.9596 -12.7615 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4365 23.7345 -12.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.8799 23.3302 -12.2282 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.2428 22.1210 -11.8541 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2540 21.0783 -11.2583 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.5663 22.1507 -11.0506 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4772 23.0128 -11.6740 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4493 24.9268 -12.1698 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0195 25.0885 -11.7289 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1 8 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 1 0 0 0 + 5 4 1 0 0 0 0 + 7 26 1 0 0 0 0 + 7 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 1 0 0 0 + 10 18 1 0 0 0 0 + 10 9 1 0 0 0 0 + 12 11 1 6 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 17 12 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 25 1 0 0 0 0 + 21 20 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 25 24 2 0 0 0 0 + 27 26 1 1 0 0 0 + 27 5 1 0 0 0 0 + 27 4 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 26 27 0 0 1 0 0 0 0 0999 V2000 + 104.8686 26.5034 -12.7065 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 109.5536 32.8056 -15.2281 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.4660 31.6449 -15.0754 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.2424 30.9377 -14.6895 C 0 0 0 0 0 2 0 0 0 0 0 0 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-9.3201 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 8 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 27 2 0 0 0 0 + 7 6 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 13 12 1 1 0 0 0 + 13 14 1 0 0 0 0 + 15 16 1 1 0 0 0 + 15 14 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 15 1 0 0 0 0 + 18 13 1 0 0 0 0 + 19 10 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 20 1 0 0 0 0 + 21 22 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 25 1 0 0 0 0 + 26 21 2 0 0 0 0 + 27 28 1 0 0 0 0 + 28 4 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 24 0 0 0 0 0 0 0 0999 V2000 + 104.9836 26.5240 -12.7725 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 99.1882 27.1303 -11.3513 C 0 0 0 0 0 1 0 0 0 0 0 0 + 99.7264 26.8266 -11.6541 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9543 27.2962 -12.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3470 28.3324 -12.7064 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6892 28.3790 -13.0125 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6746 27.2913 -12.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8776 27.2947 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-11.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0076 23.7980 -11.2219 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.3611 23.3428 -11.4401 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.1656 24.0682 -11.8757 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4431 25.1616 -11.3985 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9747 25.2979 -11.6837 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8222 25.1992 -11.5389 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8318 26.2088 -12.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7623 27.1162 -12.4105 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8076 28.2064 -13.0972 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0457 28.3995 -13.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4750 29.4386 -14.3911 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4697 29.6117 -14.7517 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4461 29.9893 -14.7185 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1564 27.6709 -13.3153 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9892 26.5262 -12.5936 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4269 24.4416 -11.1718 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 6 2 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 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-12.8873 S 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6954 26.2282 -13.0986 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4456 27.5008 -13.5077 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6405 27.9401 -13.4249 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.4035 28.1447 -13.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8968 28.9747 -13.5081 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3715 29.0150 -12.9451 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.6594 28.2064 -12.2782 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2483 27.3088 -11.9746 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5055 27.2726 -12.2390 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.0224 25.8735 -12.4421 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9959 25.1141 -12.2291 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.4456 25.3818 -11.6197 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.9382 26.0232 -11.4822 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.3489 24.8841 -9.7218 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.6947 23.9569 -9.9822 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.0718 24.6038 -9.6742 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.2874 25.2084 -11.0197 C 0 0 1 0 0 3 0 0 0 0 0 0 + 109.0316 24.2679 -12.8712 C 0 0 0 0 0 2 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 0 + 105.7254 21.7915 -8.4865 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3666 20.6329 -8.0288 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 5 2 0 0 0 0 + 4 3 2 0 0 0 0 + 7 6 2 0 0 0 0 + 7 34 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 33 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 14 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 20 32 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 31 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 22 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 26 2 0 0 0 0 + 28 29 1 0 0 0 0 + 29 23 2 0 0 0 0 + 30 29 1 0 0 0 0 + 31 32 1 0 0 0 0 + 32 16 2 0 0 0 0 + 33 34 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 34 0 0 0 0 0 0 0 0999 V2000 + 107.0073 16.7449 -5.3643 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.3375 17.4136 -6.5181 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5201 17.0869 -7.5988 S 0 0 0 0 0 0 0 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26.0295 -12.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0544 25.9901 -11.7584 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2045 27.0502 -11.9924 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.4846 28.1530 -12.7135 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7665 28.2259 -13.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4110 29.2323 -13.7832 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6697 28.8889 -13.9592 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7762 29.7854 -14.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1260 29.5507 -14.6798 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.8869 30.3649 -15.4849 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.1505 31.5427 -16.1224 S 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6685 30.7251 -15.4630 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.8891 27.7017 -13.4800 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6847 27.2434 -12.9134 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5168 20.3690 -11.3884 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7557 19.0519 -10.8443 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 5 2 0 0 0 0 + 3 4 2 0 0 0 0 + 3 2 1 0 0 0 0 + 6 3 1 0 0 0 0 + 7 6 1 6 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 1 0 0 0 + 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0 0 0 + 105.6207 23.3724 -10.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3511 23.2106 -9.7478 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6641 23.8251 -9.5338 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1604 24.8824 -10.5154 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1500 25.0342 -10.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3797 24.2561 -10.6461 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8488 26.2656 -11.6815 C 0 0 1 0 0 3 0 0 0 0 0 0 + 100.5479 26.6879 -11.7191 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2869 27.9290 -12.2762 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0880 28.6622 -12.9355 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3034 28.2179 -12.8902 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3250 28.7991 -13.4627 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3904 28.0822 -13.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8335 28.5837 -13.6232 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.8383 27.9617 -13.7873 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.8255 28.9938 -13.9914 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4469 29.8751 -14.3309 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1857 29.8403 -13.9757 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0370 26.9434 -12.6641 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7695 27.0503 -12.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1699 24.4279 -10.8293 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.3464 24.3397 -11.8359 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 6 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 3 2 0 0 0 0 + 7 6 1 6 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 13 1 0 0 0 0 + 16 14 1 1 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 20 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 29 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 28 1 0 0 0 0 + 23 22 1 6 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 23 1 0 0 0 0 + 28 29 2 0 0 0 0 + 29 16 1 0 0 0 0 + 30 10 2 0 0 0 0 + 31 7 1 0 0 0 0 + 31 30 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 101.2374 24.5568 -10.3205 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1292 25.1048 -11.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4140 24.7935 -10.9889 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7864 23.4958 -10.4977 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.2738 23.5655 -10.0320 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6858 22.1461 -9.7291 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0232 21.9786 -8.4052 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9468 20.6099 -7.8756 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1755 19.5372 -8.8750 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.4908 18.4216 -8.2192 F 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3650 19.8009 -10.0907 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7376 21.0093 -10.4834 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8045 26.3556 -11.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4984 26.7682 -11.7734 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.1693 27.9303 -12.3648 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0610 28.7811 -13.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3208 28.3501 -12.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4372 28.9649 -13.3776 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5238 28.2188 -13.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8986 28.6268 -13.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2052 29.8039 -13.9556 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5187 30.1450 -14.2590 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.5071 29.2333 -14.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.7981 29.5539 -14.2570 F 0 0 0 0 0 0 0 0 0 0 0 0 + 108.2148 28.0724 -13.4335 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9312 27.7787 -13.0982 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1514 27.0828 -12.5083 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7880 27.1981 -12.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 1 0 0 0 + 9 8 1 0 0 0 0 + 11 9 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 6 2 0 0 0 0 + 13 2 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 17 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 28 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 27 1 0 0 0 0 + 20 26 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 23 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 25 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 26 2 0 0 0 0 + 27 28 1 0 0 0 0 + 28 13 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 101.1525 24.5286 -10.5988 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0851 25.1092 -11.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3895 24.7473 -11.1741 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8946 23.5668 -10.6016 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1185 22.5831 -10.0161 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6728 21.3691 -9.6064 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.0377 21.2223 -9.7740 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.8186 22.1815 -10.2934 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2302 23.3559 -10.6068 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8106 26.3917 -11.8453 C 0 0 1 0 0 3 0 0 0 0 0 0 + 100.5087 26.8625 -11.8477 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2294 28.0735 -12.4190 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1417 28.8929 -13.0017 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3876 28.4110 -12.9449 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5126 29.0111 -13.3713 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5743 28.2151 -13.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9624 28.6020 -13.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3015 29.8786 -13.7224 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.6526 30.2044 -13.9729 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.6243 29.2577 -13.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.9237 29.5174 -13.9401 F 0 0 0 0 0 0 0 0 0 0 0 0 + 108.2893 28.0246 -13.3187 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9855 27.7085 -13.1020 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1775 27.0975 -12.4961 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8104 27.2190 -12.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 4 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 2 1 1 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 25 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 24 1 0 0 0 0 + 17 23 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 20 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 22 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 2 0 0 0 0 + 24 25 2 0 0 0 0 + 25 10 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 32 0 0 1 0 0 0 0 0999 V2000 + 106.0072 25.9784 -12.6234 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7894 27.1288 -13.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7764 28.0128 -13.3686 N 0 0 0 0 0 2 0 0 0 0 0 0 + 108.0924 27.7004 -13.5546 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.8772 28.3929 -14.5713 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.1458 28.9149 -14.2395 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.1131 29.0325 -15.3965 C 0 0 1 0 0 3 0 0 0 0 0 0 + 111.9280 29.5899 -14.8967 C 0 0 0 0 0 2 0 0 0 0 0 0 + 113.0427 29.7601 -15.7564 C 0 0 0 0 0 2 0 0 0 0 0 0 + 113.3354 29.0842 -16.7633 C 0 0 2 0 0 3 0 0 0 0 0 0 + 114.5665 28.9924 -17.8622 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 112.5120 28.4752 -17.2428 N 0 0 0 0 0 2 0 0 0 0 0 0 + 111.4978 28.3146 -16.5055 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4612 27.7497 -13.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2367 29.0064 -13.6857 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0173 29.4475 -13.8874 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.8894 28.9305 -13.3078 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1575 27.7702 -12.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2615 26.9502 -12.0995 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9384 25.8582 -11.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2640 24.8522 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29 28 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 101.7462 24.4913 -10.3667 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5156 25.1538 -11.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7167 24.9009 -11.0711 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3051 24.1919 -9.7595 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6197 23.0291 -10.1756 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0198 22.7503 -10.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4277 23.0648 -11.9472 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.6046 22.7171 -12.4800 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.3028 21.8937 -11.9025 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.1748 21.8028 -10.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.1339 21.3099 -9.5813 O 0 0 0 0 0 1 0 0 0 0 0 0 + 106.9715 22.1340 -9.7996 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1221 26.3485 -11.7284 C 0 0 1 0 0 3 0 0 0 0 0 0 + 100.7758 26.6726 -11.6942 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3919 27.8435 -12.2162 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1642 28.7215 -12.8562 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4232 28.3642 -12.8971 C 0 0 0 0 0 0 0 0 0 0 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23.9895 -12.5871 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.6308 23.5511 -13.3515 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.5575 24.2228 -13.2931 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.2737 25.0969 -12.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.9635 25.3066 -12.0102 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6511 26.5360 -12.1222 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5420 26.5291 -13.0209 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3214 26.0172 -13.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0629 25.0453 -12.9663 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3994 27.0275 -13.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7186 28.1309 -13.8243 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8409 29.0617 -14.0580 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5911 29.0412 -13.6612 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2573 27.9707 -12.9529 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0669 27.5216 -12.4554 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1865 26.3235 -12.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1293 25.4894 -11.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1990 24.1752 -10.6786 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.3366 23.4160 -9.9343 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.1346 23.6394 -9.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 + 97.0819 23.1718 -9.1456 F 0 0 0 0 0 0 0 0 0 0 0 0 + 97.9053 24.9683 -10.4811 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.9695 25.8771 -11.1868 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3500 25.9751 -12.1847 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0092 26.9278 -12.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.3473 25.5120 -11.2988 C 0 0 0 0 0 3 0 0 0 0 0 0 + 111.5503 24.8098 -11.8805 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 3 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 4 2 1 0 0 0 0 + 5 7 1 0 0 0 0 + 6 3 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 34 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 33 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 15 1 0 0 0 0 + 17 32 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 32 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 30 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 2 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 1 0 0 0 0 + 29 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C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1614 23.9355 -8.6934 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9639 24.6375 -9.8665 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.7286 24.6461 -10.6971 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7562 25.1571 -12.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7011 25.1672 -13.1794 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6801 26.0239 -12.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5823 25.6924 -11.7384 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5200 26.4485 -11.8956 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5498 27.6313 -12.4666 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7036 27.9918 -13.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9992 28.9997 -13.8237 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2196 28.8018 -14.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9378 29.7376 -15.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1465 29.6705 -15.9309 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4295 30.5486 -16.8274 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.3199 31.2016 -16.9992 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3432 30.7131 -16.1687 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.7490 27.7029 -13.9774 N 0 0 0 0 0 2 0 0 0 0 0 0 + 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30.6385 -14.6062 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.7331 30.9864 -14.8653 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.5350 30.1679 -14.1313 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6963 28.9220 -13.4083 S 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7595 27.6590 -13.1163 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4138 27.4924 -12.7795 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7498 21.3848 -9.7330 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.9383 20.0242 -9.4531 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 4 2 0 0 0 0 + 2 3 2 0 0 0 0 + 5 2 1 0 0 0 0 + 6 30 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 1 0 0 0 + 9 29 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 2 0 0 0 0 + 15 16 1 0 0 0 0 + 15 13 1 1 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 19 28 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 27 1 0 0 0 0 + 22 21 1 0 0 0 0 + 22 26 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 23 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 27 28 2 0 0 0 0 + 28 15 1 0 0 0 0 + 29 30 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 32 35 0 0 1 0 0 0 0 0999 V2000 + 108.0725 16.7351 -6.8847 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.2476 17.3881 -7.1772 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0922 18.3129 -7.6156 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.8880 17.2665 -7.5316 S 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8461 17.6599 -7.8434 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2531 16.1219 -6.7704 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5406 17.5148 -9.5204 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3702 18.7924 -9.9850 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.3513 19.3013 -10.5739 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2787 20.8802 -10.5695 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8595 21.4651 -10.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5669 22.9100 -10.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1982 23.7497 -10.2681 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2714 24.3501 -11.0959 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5908 25.1095 -12.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7022 25.2341 -12.9033 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5792 26.1035 -12.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3992 25.9381 -11.9461 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4778 26.9274 -12.0876 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6510 28.0896 -12.7357 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9188 28.3083 -13.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4516 29.3777 -13.8041 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7157 29.1115 -14.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7414 30.0459 -14.8453 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6257 31.0682 -15.7071 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8043 31.7060 -16.2373 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9541 31.0119 -16.0594 S 0 0 0 0 0 0 0 0 0 0 0 0 + 106.9756 29.8683 -15.0297 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.0501 27.9369 -13.6935 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8946 27.3706 -13.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8716 20.7112 -10.4785 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.0702 19.3302 -10.2866 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 2 1 0 0 0 0 + 4 6 2 0 0 0 0 + 5 4 2 0 0 0 0 + 7 4 1 0 0 0 0 + 8 7 1 6 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 2 0 0 0 0 + 12 13 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 15 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 30 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 2 0 0 0 0 + 23 29 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 24 2 0 0 0 0 + 29 30 2 0 0 0 0 + 30 17 1 0 0 0 0 + 31 11 1 0 0 0 0 + 31 32 2 0 0 0 0 + 32 8 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 26 28 0 0 1 0 0 0 0 0999 V2000 + 105.3544 25.5962 -12.3260 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7040 25.5596 -11.7079 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.3232 25.0686 -10.8314 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5012 24.4401 -10.6222 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9325 23.7228 -10.1800 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6071 22.8223 -9.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4226 22.1656 -8.6641 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.0709 21.0854 -8.0357 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.8042 20.5867 -8.2701 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9062 21.2580 -8.9554 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2868 22.4037 -9.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9090 23.4199 -10.0019 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0283 26.2906 -12.5517 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.5296 25.5922 -13.4549 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.2737 26.0662 -14.7727 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0736 26.6561 -14.8671 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4605 28.0888 -13.6174 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.0353 29.0431 -14.0499 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7094 28.8645 -13.8538 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.9522 29.6214 -15.4780 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.8335 30.6195 -16.3985 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.4890 31.6951 -16.7118 C 0 0 0 0 0 1 0 0 0 0 0 0 + 99.6449 30.1359 -14.4271 O 0 0 0 0 0 15 0 0 0 0 0 0 + 101.3250 29.4772 -14.9410 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.6427 27.9474 -12.8744 N 0 0 1 0 0 0 0 0 0 0 0 0 + 103.3157 27.2149 -13.0280 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 1 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 11 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 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0 0 0 0 0 0 0 0 0 0 0 + 101.0528 26.8619 -11.9856 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6428 28.0179 -12.5749 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4330 28.8760 -13.1759 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7186 28.5073 -13.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7021 29.1824 -13.7376 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8508 28.5805 -13.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0181 29.2098 -13.4448 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1505 28.7091 -12.6547 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.3433 29.2877 -13.3953 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7423 29.7426 -14.7129 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.4878 30.7149 -15.5380 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.3856 31.8525 -16.0668 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.4122 32.6266 -16.5945 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.4436 32.0072 -17.0169 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.1883 30.8048 -17.1209 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.4084 30.3853 -15.9504 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3966 30.0123 -14.4372 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5901 27.4193 -12.8507 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2723 27.3967 -12.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 2 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 9 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 15 30 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 29 1 0 0 0 0 + 18 17 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 1 0 0 0 + 21 28 1 0 0 0 0 + 21 20 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 22 1 0 0 0 0 + 28 18 1 0 0 0 0 + 29 30 1 0 0 0 0 + 30 11 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 33 0 0 0 0 0 0 0 0999 V2000 + 111.7079 28.3424 -15.5920 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.9291 28.8564 -14.7751 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.9421 29.8610 -14.8891 N 0 0 0 0 0 0 0 0 0 0 0 0 + 110.0323 30.9712 -15.7471 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.8047 31.7735 -15.8118 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.6528 29.4833 -14.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6200 30.3637 -14.6201 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3624 30.0566 -14.1814 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.0960 28.8271 -13.5773 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7244 28.3945 -13.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4012 27.3329 -12.5765 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0531 27.4217 -12.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1086 26.5656 -11.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4516 25.2907 -11.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5929 24.7031 -10.5210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7527 24.9186 -11.3000 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3555 23.7541 -10.7647 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6363 22.7772 -10.0959 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2184 21.6339 -9.5911 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5876 21.5207 -9.6866 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2440 22.3216 -10.5647 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.6907 23.5217 -11.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4694 24.4189 -11.9428 C 0 0 0 0 0 1 0 0 0 0 0 0 + 100.7916 26.9326 -11.8148 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4340 28.1272 -12.4138 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2746 28.9417 -13.1159 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5539 28.5325 -13.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6088 29.1097 -13.6365 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1771 28.0921 -13.1190 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.4515 28.4157 -13.5898 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 3 2 1 0 0 0 0 + 3 6 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 30 1 0 0 0 0 + 7 6 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 9 29 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 24 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 16 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 17 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 27 2 0 0 0 0 + 26 25 1 0 0 0 0 + 27 12 1 0 0 0 0 + 28 10 1 0 0 0 0 + 28 27 1 0 0 0 0 + 30 29 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 30 0 0 1 0 0 0 0 0999 V2000 + 105.7342 23.3920 -8.9215 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.4539 23.9408 -9.2794 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6360 22.8763 -9.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7654 21.5201 -9.1842 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6155 20.8628 -8.9210 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4940 21.3529 -9.0293 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3890 22.5108 -9.6941 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3944 23.3038 -10.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1176 24.5325 -10.6276 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0218 25.2391 -11.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0706 24.7857 -11.8697 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4799 26.4760 -11.9504 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.1660 26.8012 -11.7572 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5827 27.8831 -12.3956 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3140 28.8068 -13.0269 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5890 28.5140 -13.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5545 29.2195 -13.7620 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7491 28.5682 -13.6455 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0038 29.1022 -14.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0554 30.1727 -15.0053 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.2826 30.6799 -15.4798 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.4323 30.0103 -15.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.5091 30.4709 -15.8349 F 0 0 0 0 0 0 0 0 0 0 0 0 + 108.4270 28.8329 -14.4750 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.2081 28.4134 -13.9040 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5740 27.4236 -13.0265 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2384 27.3868 -12.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 8 3 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 13 1 0 0 0 0 + 12 10 1 1 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 16 27 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 26 1 0 0 0 0 + 19 25 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 22 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 24 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 25 2 0 0 0 0 + 26 27 2 0 0 0 0 + 27 12 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 0 0 0 0 0 0999 V2000 + 106.4930 24.5674 -8.7040 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.5345 23.5602 -8.6231 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3538 23.8803 -9.2288 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6581 22.7354 -9.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8326 21.4355 -9.1243 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7354 20.6504 -9.0051 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5929 21.0622 -9.1612 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3971 22.3146 -9.6927 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3879 23.1329 -10.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0929 24.3121 -10.7617 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0131 25.0779 -11.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1109 24.6429 -11.8447 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4882 26.3429 -11.9625 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1522 26.6774 -11.7770 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6338 27.7984 -12.3508 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3673 28.6938 -13.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6363 28.4165 -13.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6275 29.1634 -13.5886 N 0 0 0 0 0 0 0 0 0 0 0 0 + 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0 0 0 0 0 + 107.0052 27.1403 -13.1708 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.3369 27.2545 -13.4920 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.7975 28.4072 -14.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.1273 28.5148 -14.4062 F 0 0 0 0 0 0 0 0 0 0 0 0 + 107.9477 29.3949 -14.4264 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.6079 29.2787 -14.0341 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1672 26.9570 -12.4712 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8331 27.2739 -12.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7597 23.2292 -10.3909 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.1835 21.9597 -10.1541 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 25 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 2 0 0 0 0 + 9 7 1 1 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 13 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 24 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 23 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 19 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 16 2 0 0 0 0 + 23 24 2 0 0 0 0 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21.2355 -9.8015 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.0831 22.1017 -10.5687 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.5185 23.3397 -10.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3286 24.2714 -11.8295 C 0 0 0 0 0 1 0 0 0 0 0 0 + 100.6464 26.8034 -11.7392 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3069 27.9738 -12.3495 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1608 28.8016 -12.9967 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4096 28.3400 -13.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4636 28.9390 -13.5285 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0246 27.9114 -13.0764 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.3061 28.4076 -13.1781 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 27 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 26 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 21 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 11 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 14 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 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22.7935 -10.1596 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0806 21.6537 -9.4448 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9540 21.0988 -9.0680 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7120 21.7870 -9.1480 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6954 22.9951 -9.7991 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.3882 23.6890 -9.8957 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.1849 27.1722 -12.0814 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8216 28.3559 -12.6893 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6834 29.2067 -13.2351 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9475 28.7596 -13.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0395 29.3732 -13.7222 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7964 30.2754 -14.3141 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 27 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 22 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 14 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 20 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 2 0 0 0 0 + 25 10 1 0 0 0 0 + 26 8 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 7 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 30 0 0 1 0 0 0 0 0999 V2000 + 98.0069 23.6044 -8.6191 C 0 0 0 0 0 2 0 0 0 0 0 0 + 98.8942 23.1052 -9.2342 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.8352 23.7464 -9.9188 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9763 22.9701 -9.8752 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0539 21.6594 -9.4025 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2222 21.0863 -9.2648 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3613 21.6453 -9.7771 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2880 22.8808 -10.2549 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1118 23.5286 -10.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0977 24.7448 -11.0639 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1161 25.4221 -11.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2073 25.0385 -11.7873 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6955 26.7312 -12.2724 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.3599 27.1490 -12.1920 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9728 28.2925 -12.6553 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7941 29.1987 -13.2648 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0765 28.7924 -13.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1561 29.4788 -13.7894 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2803 28.7049 -13.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6280 29.1473 -14.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8638 30.3258 -14.6448 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.0573 30.7664 -15.0333 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.0709 29.9127 -14.8544 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.9137 28.6548 -14.3399 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6917 28.2927 -13.9275 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.9710 27.5620 -13.0486 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5957 27.6239 -12.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 4 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 11 1 1 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 17 27 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 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3 0 0 0 0 0 0 + 100.8752 28.3565 -12.6620 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8131 29.0910 -13.2273 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0189 28.5587 -13.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1725 29.0911 -13.6113 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1934 28.2177 -13.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5868 28.5145 -13.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5311 27.5028 -13.7316 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.8490 27.7595 -14.1359 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.1536 28.9059 -14.8154 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.2482 29.9181 -14.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.6273 31.0206 -15.5972 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6622 31.8739 -15.7849 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.9547 29.7169 -14.3616 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.7272 27.1055 -12.8953 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3937 27.3349 -12.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 4 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 11 1 1 0 0 0 + 15 14 2 0 0 0 0 + 16 17 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 29 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 28 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 2 0 0 0 0 + 24 27 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 20 2 0 0 0 0 + 28 29 2 0 0 0 0 + 29 13 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 30 0 0 1 0 0 0 0 0999 V2000 + 105.2912 23.3706 -8.2251 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.1683 23.6533 -8.9359 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6280 22.4581 -9.4883 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.9230 21.1534 -9.0382 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9811 20.2534 -9.1408 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8919 20.4227 -9.8292 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6250 21.7714 -10.0951 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5345 22.7272 -10.2343 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.2486 23.9038 -10.8932 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1699 24.7602 -11.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3240 24.4410 -11.6852 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6152 26.0271 -11.9622 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.2745 26.3469 -11.7966 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7623 27.4947 -12.3365 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4701 28.4504 -12.9257 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7474 28.1801 -12.9185 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7409 28.9683 -13.3900 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9192 28.2904 -13.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2163 28.8508 -13.6891 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.3625 28.0318 -13.7989 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.6213 28.8537 -13.6525 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.7107 30.0185 -14.3816 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5899 30.6284 -14.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5670 31.8564 -16.0562 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2959 30.0150 -14.4427 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7383 27.0989 -12.8144 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3840 27.0269 -12.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 1 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 1 0 0 0 + 8 7 1 0 0 0 0 + 8 3 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 13 1 0 0 0 0 + 12 10 1 1 0 0 0 + 14 13 2 0 0 0 0 + 15 16 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 27 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 26 1 0 0 0 0 + 19 18 1 6 0 0 0 + 20 19 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 25 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 19 1 0 0 0 0 + 26 27 2 0 0 0 0 + 27 12 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 26 29 0 0 0 0 0 0 0 0999 V2000 + 104.9984 23.0629 -8.7706 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.7792 23.7088 -9.2179 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9649 22.6654 -9.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9744 21.2965 -9.3200 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7632 20.6834 -9.1814 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6548 21.2647 -9.3267 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6848 22.5330 -9.8205 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7930 23.1871 -10.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6213 24.4662 -10.7522 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6204 25.1440 -11.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6692 24.6055 -11.8383 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2140 26.4323 -11.9668 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9224 26.8629 -11.8114 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4929 28.0479 -12.4348 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3153 28.8994 -13.0723 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5714 28.4766 -13.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6326 29.1504 -13.5943 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7653 28.3789 -13.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0867 28.8278 -13.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2613 30.0622 -14.4760 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5479 30.4607 -14.8193 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.6296 29.7197 -14.6610 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.4280 28.5053 -14.0434 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.1691 28.0776 -13.6109 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.4525 27.2682 -12.8208 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1033 27.3201 -12.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 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C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.8797 23.0656 -12.0734 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6366 23.5074 -11.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6819 23.0122 -10.5785 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.5831 23.8444 -10.6696 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.7148 24.7727 -11.5778 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7501 25.7303 -11.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2326 26.8067 -12.7587 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.3816 27.7601 -13.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8446 28.9045 -13.7390 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9108 29.8388 -14.4097 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3841 30.6955 -15.6577 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.5877 30.1832 -15.6241 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0684 27.6906 -12.6949 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0368 28.5348 -12.9381 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9705 27.9613 -12.4792 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2656 26.6942 -11.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3280 25.8494 -11.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.6096 25.1499 -10.6986 N 0 0 0 0 0 0 0 0 0 0 0 0 + 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24.5985 -13.0534 N 0 0 0 0 0 2 0 0 0 0 0 0 + 109.1397 25.9761 -13.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.1745 26.9129 -13.1048 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.8874 28.2216 -13.2701 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.4590 28.5499 -13.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7412 29.5428 -13.1467 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4504 29.0433 -12.1339 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2765 27.8052 -12.9452 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9079 27.1499 -12.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6764 26.7938 -12.0766 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5447 27.1712 -12.2592 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.6118 26.4961 -11.7595 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5417 26.7009 -11.6188 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.6848 26.4995 -11.3093 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.4018 25.7677 -11.0330 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7276 28.2164 -12.9498 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0670 28.8987 -13.1869 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9157 29.7270 -14.1000 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9092 29.1041 -14.4878 C 0 0 1 0 0 3 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0 + 106.3191 29.8550 -14.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7326 30.6404 -15.1153 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7268 28.9180 -13.6400 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3430 28.6807 -13.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3881 29.4974 -13.9012 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1046 29.4618 -13.5251 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6973 28.3730 -12.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4270 27.9514 -12.2906 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6044 26.7539 -11.8069 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9310 26.3630 -11.8696 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4062 25.2096 -11.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8524 25.0495 -11.1349 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.3466 23.9304 -10.5593 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6989 23.7726 -10.4241 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2804 22.7154 -9.6666 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7530 23.0412 -9.0359 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.1047 22.8664 -8.7472 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4575 23.0681 -10.0087 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6795 21.8559 -9.4447 N 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21.2937 -9.4616 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6050 20.8196 -8.2795 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3853 19.8847 -7.8186 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.3323 20.0221 -8.2931 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.1264 25.2587 -11.0808 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4813 24.2823 -10.4004 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2256 24.6094 -10.4800 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0112 25.7723 -11.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8339 26.4651 -11.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.7729 26.9569 -11.5120 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2365 26.1117 -11.7791 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6942 27.1428 -12.5314 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9161 28.5412 -13.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1345 27.8398 -13.2899 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 4 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 31 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 30 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 29 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 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0 + 4 2 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 29 1 0 0 0 0 + 7 6 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 27 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 20 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 26 1 0 0 0 0 + 21 20 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 3 0 0 0 0 + 26 23 2 0 0 0 0 + 26 27 1 0 0 0 0 + 28 9 1 0 0 0 0 + 28 12 1 0 0 0 0 + 29 28 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 32 0 0 0 0 0 0 0 0999 V2000 + 109.5923 25.7436 -14.1760 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.3770 26.2401 -13.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6637 25.3095 -13.0925 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0249 27.5863 -13.5732 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7528 28.0713 -13.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5119 29.3168 -13.9086 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.1819 29.7665 -14.1144 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1611 29.0582 -13.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8305 29.2184 -13.5988 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2257 28.2637 -12.9570 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1356 27.3028 -12.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8436 26.1078 -11.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0304 25.3507 -11.3636 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7902 24.2628 -10.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8572 23.6148 -10.0334 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6743 22.6325 -9.0401 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.3459 21.7489 -8.7071 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5560 22.3367 -7.7469 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.4548 23.9163 -10.3769 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0075 22.8452 -9.7542 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7341 22.9006 -9.8030 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2822 24.0212 -10.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.9544 24.3102 -10.6368 C 0 0 0 0 0 0 0 0 0 0 0 0 + 97.8412 24.3878 -10.5302 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3713 24.7303 -10.8844 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6237 25.8289 -11.5594 N 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 0 + 110.2589 25.4221 -12.4171 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.6417 24.7531 -11.5169 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.1973 24.8803 -11.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3879 25.6906 -12.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0849 26.5161 -12.9894 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.0059 25.5946 -11.7580 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.8362 26.2797 -12.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1032 27.5436 -12.8910 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0766 28.2978 -13.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1299 29.3819 -14.1367 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4329 29.7031 -14.7545 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4432 30.5192 -16.0894 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.7771 29.7765 -16.0755 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8094 27.9592 -12.8215 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6458 28.6109 -13.0015 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7586 27.8616 -12.4703 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2812 26.6781 -11.9375 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6102 25.6470 -11.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 + 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25.7620 -11.4518 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3725 26.9825 -11.8296 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1706 27.8558 -12.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4269 27.5674 -12.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0137 26.5254 -12.0808 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0512 28.5324 -13.5207 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1885 29.3918 -13.7570 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.8997 29.0883 -12.9347 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9439 24.3219 -10.3495 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7083 19.6233 -10.7747 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 24 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 13 23 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 14 2 0 0 0 0 + 20 18 1 0 0 0 0 + 21 20 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 17 1 0 0 0 0 + 23 10 1 0 0 0 0 + 24 7 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 29 0 0 1 0 0 0 0 0999 V2000 + 109.5595 15.8066 -7.5805 N 0 0 0 0 0 1 0 0 0 0 0 0 + 108.9288 16.7613 -8.1655 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.1171 17.8887 -8.6092 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.5212 18.3870 -8.5945 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.0061 19.2673 -9.9428 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.4723 20.0814 -9.1916 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.2770 20.9995 -9.3501 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7097 22.4896 -10.4692 S 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1396 23.1639 -10.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0537 22.7396 -9.7865 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0911 23.6439 -10.0625 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6243 24.5426 -10.8096 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1560 25.7509 -11.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8359 26.0596 -11.3311 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2836 27.2054 -11.8951 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1227 28.0362 -12.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4526 27.7564 -12.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0156 26.6600 -12.1055 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1356 28.6526 -13.4655 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2650 29.4739 -13.8486 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.9182 29.2231 -13.0419 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9629 24.4050 -10.8192 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3041 19.7089 -9.1526 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.7785 18.3038 -9.4532 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 24 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 13 2 0 0 0 0 + 19 17 1 0 0 0 0 + 20 19 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 16 1 0 0 0 0 + 22 12 1 0 0 0 0 + 22 9 1 0 0 0 0 + 23 4 1 0 0 0 0 + 24 3 1 0 0 0 0 + 24 4 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 28 0 0 0 0 0 0 0 0999 V2000 + 105.9624 16.9168 -10.7465 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5398 18.0071 -10.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0578 19.2681 -10.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1942 19.5327 -11.9649 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.0451 20.6860 -12.3096 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.6166 21.6906 -11.5450 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2979 21.5391 -10.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9815 22.7768 -9.0766 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3895 22.7850 -8.9728 S 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8061 23.9620 -10.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6705 24.5369 -10.2375 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7884 25.5202 -11.1025 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0050 25.5746 -11.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7417 26.5324 -12.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1522 26.5827 -12.1423 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.8291 27.5150 -12.8469 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1028 28.4227 -13.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8024 28.5058 -13.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1027 27.6162 -12.7690 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1528 29.5070 -14.1894 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0806 30.1362 -15.1893 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.4259 29.9447 -15.2224 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.0162 29.2301 -14.3516 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7298 24.5954 -10.7233 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6476 20.3941 -9.3591 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 3 0 0 0 0 + 2 3 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 25 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 13 24 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 18 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 14 2 0 0 0 0 + 20 18 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 17 1 0 0 0 0 + 24 10 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 28 0 0 0 0 0 0 0 0999 V2000 + 99.1558 17.7512 -7.2417 N 0 0 0 0 0 0 0 0 0 0 0 0 + 99.4396 18.8390 -7.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8005 19.9840 -8.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.9793 21.1372 -8.4256 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.4806 22.2672 -9.0144 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5741 22.4157 -9.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0597 23.6220 -9.9662 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2686 24.4087 -9.9707 S 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2978 25.5015 -11.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4134 26.0300 -11.8808 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8039 27.0580 -12.5488 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9938 27.0888 -12.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0024 27.9868 -13.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4408 27.9358 -12.7170 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2397 29.0008 -13.1144 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.7897 29.8192 -14.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5837 29.7917 -14.5755 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7061 28.9728 -13.9234 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1363 30.5486 -15.5868 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3767 30.9663 -16.3564 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.7222 31.0135 -15.9175 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9227 30.4559 -14.7942 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5454 26.1560 -11.7892 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3481 21.2183 -9.2642 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9720 20.1241 -8.5769 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 3 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 24 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 12 23 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 13 2 0 0 0 0 + 19 17 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 16 1 0 0 0 0 + 23 9 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 30 0 0 0 0 0 0 0 0999 V2000 + 108.8087 15.2108 -6.4265 C 0 0 0 0 0 15 0 0 0 0 0 0 + 108.7990 16.6953 -7.3269 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0513 16.9642 -7.6687 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.0213 16.1130 -7.4242 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0758 18.0099 -8.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 + 103.4072 24.1762 -11.1645 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2280 19.3094 -8.3551 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.6615 18.2372 -7.8214 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 2 1 0 0 0 0 + 5 27 1 0 0 0 0 + 5 3 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 26 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 15 2 0 0 0 0 + 21 19 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 18 1 0 0 0 0 + 25 14 1 0 0 0 0 + 25 11 1 0 0 0 0 + 26 27 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 23 0 0 1 0 0 0 0 0999 V2000 + 101.8613 17.3605 -7.5801 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6492 18.0012 -8.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3511 19.0802 -8.5801 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.2895 18.9726 -8.2710 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4841 20.5932 -7.6513 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7785 21.4522 -7.9245 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6705 21.3985 -9.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6584 22.5694 -9.5928 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3946 23.6604 -9.9202 S 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0458 24.5898 -11.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9771 24.3961 -11.9123 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1400 25.6599 -12.3752 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9990 26.2421 -12.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3967 27.3992 -12.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9198 28.1031 -13.6260 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8966 29.1722 -14.2919 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0504 29.6427 -14.0852 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8365 28.9747 -12.8842 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0517 27.9025 -12.3932 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2673 25.6159 -11.5285 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5607 20.0497 -9.4747 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 3 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 6 0 0 0 + 4 5 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 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0 0 0 0 0 0 + 101.8355 26.6199 -12.0475 C 0 0 2 0 0 3 0 0 0 0 0 0 + 101.0642 26.9980 -11.0789 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.1811 28.4483 -11.7161 C 0 0 2 0 0 3 0 0 0 0 0 0 + 101.0612 29.1533 -12.9041 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6994 28.6925 -13.4689 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.4242 27.3489 -12.7924 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.8063 24.8759 -10.4547 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6600 19.8816 -11.2096 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.1725 18.7512 -10.8640 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 19 1 0 0 0 0 + 9 8 1 1 0 0 0 + 10 9 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 19 1 0 0 0 0 + 13 12 1 6 0 0 0 + 13 14 1 0 0 0 0 + 15 14 1 6 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 6 0 0 0 + 18 13 1 0 0 0 0 + 18 15 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 6 2 0 0 0 0 + 21 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 32 0 0 1 0 0 0 0 0999 V2000 + 108.6292 22.8274 -7.5445 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.8534 22.2152 -7.2790 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.2193 20.9753 -7.7397 C 0 0 0 0 0 0 0 0 0 0 0 0 + 111.6708 20.8211 -7.4481 C 0 0 2 0 0 3 0 0 0 0 0 0 + 112.1707 19.8430 -7.5917 N 0 0 1 0 0 0 0 0 0 0 0 0 + 113.6602 20.1194 -7.0137 N 0 0 0 0 0 2 0 0 0 0 0 0 + 113.7722 20.6798 -6.7939 N 0 0 0 0 0 2 0 0 0 0 0 0 + 112.4193 20.9782 -6.6191 N 0 0 1 0 0 0 0 0 0 0 0 0 + 109.1709 20.2791 -8.0354 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.9283 20.8873 -8.4292 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.8013 22.2197 -8.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5013 22.7150 -8.9077 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2747 23.5977 -10.1012 S 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6814 23.8302 -10.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7813 23.5467 -9.2489 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6934 24.2504 -9.6601 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9238 24.7541 -10.8458 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1287 25.7942 -11.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6630 26.6473 -12.4839 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0483 27.8889 -13.0122 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7429 27.9889 -12.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2556 27.0859 -11.9078 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9438 26.0080 -11.4488 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.0520 27.4156 -11.7079 O 0 0 0 0 0 0 0 0 0 0 0 0 + 98.8708 28.6703 -12.2094 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.9505 29.0307 -12.9136 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9466 24.4497 -11.2050 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 1 0 0 0 + 4 8 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 6 0 0 0 + 5 8 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 1 6 0 0 0 + 9 3 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 1 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 23 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 21 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 23 2 0 0 0 0 + 25 24 1 0 0 0 0 + 26 21 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 17 1 0 0 0 0 + 27 14 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 32 0 0 1 0 0 0 0 0999 V2000 + 111.4265 26.2226 -15.7562 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.7445 25.9591 -14.7562 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.8709 25.4858 -13.6738 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.6834 25.3669 -13.9293 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.6730 24.9331 -12.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3452 24.6606 -13.1645 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5410 24.4576 -12.1901 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.0781 24.1698 -10.9105 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2777 24.1998 -9.6110 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5118 22.6686 -9.4057 S 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9294 23.1026 -9.9995 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8777 22.5752 -9.5879 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0408 23.4818 -9.6692 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2778 24.3355 -10.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5721 25.4227 -11.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3357 25.5878 -10.7771 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.5673 26.6508 -11.2323 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.1419 27.6062 -12.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3145 27.4587 -12.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0233 26.3618 -11.9490 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6023 28.5695 -13.0917 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6408 29.3007 -13.1510 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.5768 28.8333 -12.4477 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5301 24.1918 -10.6383 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.3821 24.3069 -10.6901 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.1507 24.6565 -11.5941 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.4408 25.0237 -14.7868 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.4696 24.9989 -15.5789 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 28 1 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 1 0 0 0 + 5 26 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 25 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 15 2 0 0 0 0 + 21 19 1 0 0 0 0 + 22 21 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 18 1 0 0 0 0 + 24 14 1 0 0 0 0 + 24 11 1 0 0 0 0 + 26 25 2 0 0 0 0 + 27 4 1 0 0 0 0 + 28 27 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 35 0 0 0 0 0 0 0 0999 V2000 + 103.6885 20.4198 -9.6116 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7223 20.8358 -9.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2652 21.2083 -9.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4239 20.3112 -8.5816 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.2095 20.5271 -8.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.5500 19.6690 -7.4675 F 0 0 0 0 0 0 0 0 0 0 0 0 + 98.6953 21.8538 -8.4837 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.4536 22.7572 -9.3162 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8316 22.4604 -9.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6996 23.5290 -10.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0130 23.6341 -9.7311 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7401 24.6762 -10.2097 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1593 25.6544 -11.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8041 26.7107 -12.1047 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.9180 26.4794 -12.8263 S 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7086 28.0739 -13.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0459 28.8655 -13.5014 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8718 29.5563 -14.3452 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0779 29.3442 -14.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.1246 30.0623 -14.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.3560 29.8087 -13.9764 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.5075 30.6659 -14.0971 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.2455 31.7340 -15.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.1155 31.7346 -16.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0120 31.0170 -15.5422 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.3690 32.5912 -16.9216 O 0 0 0 0 0 0 0 0 0 0 0 0 + 110.9007 33.1543 -16.2432 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.1262 32.6282 -15.5608 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2550 28.1905 -13.3826 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0222 25.6559 -11.3009 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2227 24.6227 -10.6102 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 3 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 5 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 3 2 0 0 0 0 + 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26.2985 -12.3116 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2024 21.8834 -9.1089 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.2151 20.7608 -8.6693 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 8 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 8 7 1 0 0 0 0 + 9 30 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 1 0 0 0 + 12 29 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 2 0 0 0 0 + 18 28 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 24 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 20 1 0 0 0 0 + 24 19 1 0 0 0 0 + 25 22 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 25 1 0 0 0 0 + 28 17 1 0 0 0 0 + 29 30 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 35 0 0 1 0 0 0 0 0999 V2000 + 118.8613 21.9854 -10.5965 N 0 0 0 0 0 1 0 0 0 0 0 0 + 117.7465 22.2206 -11.8317 C 0 0 0 0 0 2 0 0 0 0 0 0 + 116.0831 22.3530 -12.1088 C 0 0 1 0 0 3 0 0 0 0 0 0 + 115.1170 21.3634 -12.3877 C 0 0 0 0 0 2 0 0 0 0 0 0 + 113.9033 22.3024 -12.8968 C 0 0 0 0 0 2 0 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20.7715 -9.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5246 20.5790 -9.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4781 20.2307 -9.6158 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4775 23.5464 -9.9656 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7245 24.7586 -10.4828 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.7975 28.8897 -12.9755 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5975 30.4041 -15.5848 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.7709 30.8798 -16.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5256 31.3234 -17.3412 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 1 0 0 0 + 4 34 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 31 2 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 17 16 1 1 0 0 0 + 17 18 1 0 0 0 0 + 17 30 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 1 0 0 0 + 21 26 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 24 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 27 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29.8218 -12.6266 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.6818 29.3128 -14.7912 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.0660 28.3930 -15.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.3301 29.6134 -15.2967 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.7956 29.9574 -16.7282 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.6042 29.1237 -17.2658 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.2482 27.8349 -17.3204 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.5124 27.3688 -16.2360 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 2 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 1 0 0 0 + 6 7 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 8 2 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 16 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 19 1 0 0 0 0 + 18 16 1 0 0 0 0 + 20 12 2 0 0 0 0 + 21 22 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 11 1 0 0 0 0 + 23 9 1 0 0 0 0 + 23 22 1 0 0 0 0 + 23 24 1 0 0 0 0 + 25 23 1 0 0 0 0 + 26 5 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 28 1 0 0 0 0 + 30 29 1 0 0 0 0 + 30 31 1 0 0 0 0 + 31 26 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 28 0 0 1 0 0 0 0 0999 V2000 + 98.6055 24.5869 -9.2426 N 0 0 0 0 0 0 0 0 0 0 0 0 + 99.3316 25.1832 -10.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2787 25.9236 -10.8968 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8284 27.0714 -11.3741 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6626 27.9399 -12.2211 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9202 27.5628 -12.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0071 28.1032 -13.1823 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9952 27.2701 -13.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2556 27.2867 -13.5332 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2042 26.3154 -13.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1701 25.1955 -13.0957 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.2161 24.2280 -13.3415 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.3635 24.6462 -13.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.4101 23.6136 -13.1130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 110.3550 23.7271 -13.3604 C 0 0 2 0 0 3 0 0 0 0 0 0 + 110.3133 24.9086 -14.1833 N 0 0 0 0 0 1 0 0 0 0 0 0 + 111.1715 26.0151 -12.8396 C 0 0 0 0 0 15 0 0 0 0 0 0 + 112.1377 24.5319 -11.7615 C 0 0 0 0 0 15 0 0 0 0 0 0 + 112.2433 22.9342 -13.0384 C 0 0 0 0 0 1 0 0 0 0 0 0 + 111.3792 23.0286 -13.3149 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.7897 22.5908 -13.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 + 113.1514 21.9487 -13.1025 F 0 0 0 0 0 15 0 0 0 0 0 0 + 111.5269 22.7486 -11.8356 F 0 0 0 0 0 0 0 0 0 0 0 0 + 111.1368 21.5565 -12.9753 F 0 0 0 0 0 0 0 0 0 0 0 0 + 108.5610 26.0584 -13.6824 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.4924 26.7615 -13.8892 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5533 26.2126 -12.4120 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3037 26.3251 -12.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4609 25.5132 -11.2276 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 3 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 28 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 27 2 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 16 1 6 0 0 0 + 15 20 1 0 0 0 0 + 15 14 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 19 1 0 0 0 0 + 21 24 1 0 0 0 0 + 21 23 1 0 0 0 0 + 25 13 2 0 0 0 0 + 26 25 1 0 0 0 0 + 26 10 2 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 2 0 0 0 0 + 29 3 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 27 0 0 0 0 0 0 0 0999 V2000 + 100.7018 23.1871 -9.1295 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8779 24.1039 -9.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0201 25.2591 -10.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9542 26.0206 -11.0612 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.1117 27.1796 -11.8419 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3814 27.5716 -12.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8405 28.6404 -13.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1617 28.5193 -13.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0372 29.3699 -13.5524 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4817 29.1873 -13.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1090 27.9840 -13.5008 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.4436 27.7793 -13.8064 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.1484 28.8101 -14.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.4397 28.5663 -15.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.0739 27.2717 -14.9908 C 0 0 0 0 0 3 0 0 0 0 0 0 + 111.2310 26.9759 -15.7830 C 0 0 0 0 0 3 0 0 0 0 0 0 + 111.9174 28.0843 -16.4386 C 0 0 0 0 0 3 0 0 0 0 0 0 + 111.3835 29.4253 -16.3075 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.1007 29.5773 -15.7753 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5691 30.0465 -14.4534 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2630 30.2606 -13.9426 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4916 27.3528 -12.4356 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4084 26.7371 -11.9075 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2756 25.5900 -11.1251 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 3 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 23 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 22 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 20 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 18 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 14 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 10 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 28 0 0 0 0 0 0 0 0999 V2000 + 98.7900 22.9206 -8.2470 N 0 0 0 0 0 0 0 0 0 0 0 0 + 99.4583 23.4962 -8.9899 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3472 24.1341 -9.9754 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4587 23.4861 -10.2317 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4507 24.0314 -11.0257 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3888 25.3347 -11.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3296 26.1415 -11.9660 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6955 27.2668 -12.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1503 28.4397 -12.7866 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5219 28.6749 -13.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4109 27.6468 -13.3910 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.6142 27.9211 -14.0692 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9824 29.2533 -14.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0875 29.5008 -15.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.7279 28.4397 -15.9794 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.7807 28.7518 -16.7923 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.0996 30.1952 -16.9334 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.3663 31.1819 -16.5958 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.4772 30.8314 -15.7396 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.9852 31.8610 -15.1827 F 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2216 30.2395 -13.8664 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.9519 29.9777 -13.3482 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3816 27.1288 -11.8952 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1687 25.9787 -11.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1030 25.4583 -10.5143 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 3 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 24 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 23 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 13 21 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 14 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 10 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 25 0 0 0 0 0 0 0 0999 V2000 + 109.8349 28.6863 -16.8351 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.6355 29.8542 -15.9067 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.7125 29.2429 -15.2170 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.9033 31.0387 -16.6234 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.3370 29.7012 -15.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0164 28.6517 -14.3091 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.6681 28.5363 -13.7799 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.7317 29.5322 -13.9687 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3511 29.4400 -13.6914 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7501 28.3955 -13.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2312 27.3038 -12.6558 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1742 26.6527 -12.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1857 25.3428 -11.5835 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0174 24.9131 -11.0112 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8613 25.6407 -11.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8627 25.0530 -10.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.2054 24.4186 -9.4233 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8007 26.7802 -11.8063 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0041 27.3216 -12.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4038 28.4239 -12.9760 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2356 30.6115 -14.6769 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.4975 30.7343 -15.2389 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 3 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 2 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 20 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 3 0 0 0 0 + 18 15 2 0 0 0 0 + 19 12 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 8 2 0 0 0 0 + 22 5 2 0 0 0 0 + 22 21 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 19 21 0 0 0 0 0 0 0 0999 V2000 + 109.7966 28.5657 -15.1236 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.4100 28.7906 -14.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7222 27.7894 -13.9337 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3933 27.9866 -13.6306 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.7435 29.1751 -13.9543 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3339 29.4247 -13.8091 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4412 28.6135 -13.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1537 28.8163 -13.2083 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6357 27.7557 -12.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3505 27.4582 -12.0696 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.1323 26.3037 -11.3018 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1473 25.4339 -11.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9422 24.2591 -10.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7297 23.4554 -9.3548 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4200 25.6201 -11.5365 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6203 26.8463 -12.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7342 27.4460 -12.6531 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4931 30.1881 -14.5250 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.8210 30.0123 -14.9328 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 17 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 16 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 3 0 0 0 0 + 15 12 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 5 2 0 0 0 0 + 19 2 2 0 0 0 0 + 19 18 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 24 0 0 0 0 0 0 0 0999 V2000 + 110.4936 28.4901 -13.5983 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.6919 29.0652 -14.7762 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.1570 30.2804 -15.5234 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.7424 28.1927 -15.7667 O 0 0 0 0 0 1 0 0 0 0 0 0 + 108.3086 29.1339 -14.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5833 30.2739 -14.5391 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2586 30.4080 -14.1607 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.5313 29.3698 -13.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1340 29.5299 -13.4815 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2472 28.6203 -13.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9529 28.7306 -13.0280 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5043 27.6262 -12.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2489 27.2282 -11.9048 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.0833 26.0284 -11.2022 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1478 25.2331 -10.8857 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0148 24.0434 -10.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8650 23.1287 -9.3740 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3860 25.5574 -11.3569 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5176 26.7797 -12.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5875 27.4605 -12.4815 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2957 28.3528 -13.0359 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.7276 28.2768 -13.3010 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 5 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 2 1 0 0 0 0 + 5 22 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 21 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 20 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 19 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 3 0 0 0 0 + 18 15 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 22 21 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 108.5799 31.7860 -16.0990 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.4157 30.9904 -15.5042 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3368 30.3046 -14.3862 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9961 29.8703 -14.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6441 29.0600 -13.2301 N 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105.3838 30.3157 -15.2477 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3514 31.0057 -16.0799 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 23 2 0 0 0 0 + 7 6 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 11 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 12 1 6 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 1 0 0 0 + 15 16 1 0 0 0 0 + 17 15 2 0 0 0 0 + 18 22 1 6 0 0 0 + 18 14 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 1 0 0 0 + 21 22 1 0 0 0 0 + 21 13 1 0 0 0 0 + 23 11 2 0 0 0 0 + 24 4 1 0 0 0 0 + 25 2 1 0 0 0 0 + 25 24 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 39 42 0 0 0 0 0 0 0 0999 V2000 + 111.3194 31.0314 -18.0910 C 0 0 0 0 0 1 0 0 0 0 0 0 + 110.4576 30.3292 -17.0727 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.2842 31.1285 -16.9895 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.2891 30.7176 -18.0508 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9789 29.2597 -17.7337 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.8939 31.7783 -15.6481 S 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7688 32.7955 -15.7902 O 0 0 0 0 0 0 0 0 0 0 0 0 + 110.0658 32.2538 -14.8927 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0250 30.6112 -14.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6415 30.5003 -14.7002 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9675 29.5797 -13.9286 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6039 29.6590 -13.7810 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6973 28.6254 -13.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4028 28.9080 -13.3808 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6164 28.1440 -12.7347 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.9874 26.9975 -12.2799 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3016 26.6963 -12.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8134 25.4418 -11.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2044 25.0663 -12.1585 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.5986 23.6604 -11.8210 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.8684 22.8599 -11.0284 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5476 23.2785 -10.7855 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7604 22.2791 -10.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5018 22.5455 -9.7160 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6714 21.5075 -9.2409 C 0 0 0 0 0 3 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-9.6897 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6912 24.6214 -8.9513 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9224 23.5661 -9.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8683 22.2213 -9.1031 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0511 21.4527 -9.7172 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2897 22.0310 -10.7007 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2882 23.3499 -11.2283 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1663 24.1677 -10.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7079 26.7510 -11.8575 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.7975 26.2465 -11.2443 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6323 27.8668 -12.6245 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.8149 28.1843 -13.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0371 29.1201 -13.7456 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0754 26.1674 -12.4651 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4379 26.1409 -12.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1882 24.9952 -12.8380 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4928 23.8304 -12.5233 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.0139 27.3776 -13.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.3800 27.3650 -13.1945 O 0 0 0 0 0 0 0 0 0 0 0 0 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25.5981 -10.7182 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.4577 24.4906 -10.7624 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9813 23.4179 -10.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7299 23.4946 -9.6386 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.0316 22.3812 -9.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.9458 22.5169 -8.3979 F 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6849 21.1537 -9.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1287 20.1407 -8.3812 F 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9921 21.0920 -9.4199 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6116 22.1678 -9.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8901 21.8996 -10.6862 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.4248 26.9697 -12.1542 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6144 28.0403 -12.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9963 28.4403 -13.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1837 27.9517 -12.6257 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2581 28.7118 -13.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7029 29.7036 -13.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3462 29.4731 -13.9826 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3892 30.7406 -14.7670 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.5699 30.5715 -14.9439 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.1503 29.3263 -14.4257 N 0 0 0 0 0 2 0 0 0 0 0 0 + 108.6305 28.5531 -13.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.0515 27.7666 -13.0100 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 19 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 16 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 13 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 13 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 6 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 23 1 0 0 0 0 + 24 20 2 0 0 0 0 + 25 23 1 0 0 0 0 + 26 25 2 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 22 1 0 0 0 0 + 28 29 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 32 0 0 1 0 0 0 0 0999 V2000 + 100.6940 29.8187 -13.1019 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1544 29.5720 -13.6797 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1192 28.6093 -12.9862 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8984 28.1117 -12.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8137 27.0841 -11.5600 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0548 26.5512 -11.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2051 25.5336 -10.1643 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2947 24.4182 -10.6324 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8694 23.2412 -10.1504 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.3806 23.0662 -9.0250 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.4695 21.4338 -8.7441 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.2700 20.7416 -9.1255 C 0 0 1 0 0 3 0 0 0 0 0 0 + 100.5262 19.8025 -8.4565 F 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6293 21.2936 -9.9892 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.1989 22.2432 -10.8016 C 0 0 1 0 0 3 0 0 0 0 0 0 + 100.8273 22.4829 -12.1971 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.2610 26.8480 -11.9747 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3078 27.9627 -12.7214 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5737 28.3329 -13.1588 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.7380 27.5789 -13.2331 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6809 28.3244 -14.0602 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.3384 29.5593 -13.8113 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.8211 29.5451 -13.5449 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3335 30.5909 -13.8212 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.1730 30.4058 -14.9944 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.0165 29.1747 -15.8263 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4795 28.1027 -15.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6928 27.1591 -15.3703 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 18 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 6 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 1 1 0 0 0 + 14 12 1 0 0 0 0 + 15 16 1 1 0 0 0 + 15 9 1 0 0 0 0 + 15 14 1 0 0 0 0 + 17 6 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 1 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 20 1 6 0 0 0 + 22 24 1 1 0 0 0 + 22 23 1 0 0 0 0 + 23 19 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 21 1 0 0 0 0 + 28 27 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 0 0 0 0 0 0999 V2000 + 101.2461 29.4348 -13.6955 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.5555 28.9678 -13.6315 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5704 27.8993 -12.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3892 27.2610 -12.4466 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3272 26.2357 -11.6163 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5110 25.8175 -11.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3840 24.7939 -10.0458 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9988 23.6133 -10.4628 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4388 22.5058 -10.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2172 22.4688 -9.4366 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6322 21.2302 -8.9683 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2013 20.0794 -9.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5454 19.0183 -8.6805 F 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2796 20.0766 -10.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7598 18.8752 -10.4047 F 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9519 21.2523 -10.4824 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7207 26.3119 -11.5004 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7676 27.3197 -12.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0957 27.8212 -12.8984 C 0 0 0 0 0 0 0 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27 21 1 0 0 0 0 + 28 27 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 101.3377 29.0918 -13.5325 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.5788 28.5274 -13.3885 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5643 27.4336 -12.6159 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3651 26.8690 -12.2390 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2529 25.8474 -11.4557 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3981 25.4723 -10.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2822 24.6420 -9.6283 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8770 23.4302 -9.8338 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0918 22.3774 -9.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7607 22.4723 -9.3925 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.0426 21.3237 -9.1737 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5603 20.1625 -9.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8755 19.2568 -8.4422 F 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8285 20.0298 -9.6633 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6619 21.1237 -9.8903 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8466 20.8710 -10.3863 F 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6950 25.9296 -11.2912 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7800 26.8596 -12.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1102 27.3050 -12.7162 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.4671 28.3848 -13.4593 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8925 28.4414 -13.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3379 27.3299 -12.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2506 26.5720 -12.5847 N 0 0 0 0 0 2 0 0 0 0 0 0 + 108.7280 26.8883 -12.9224 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.6392 27.9861 -13.4841 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.0780 29.0811 -14.0986 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.8132 29.4612 -13.9933 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3919 30.4467 -14.5276 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 18 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 12 2 0 0 0 0 + 15 9 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 6 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 23 1 0 0 0 0 + 19 18 1 6 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 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-17.2689 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4287 26.3143 -13.4306 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3328 26.3864 -12.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1627 25.5707 -11.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2133 25.1560 -11.0129 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4777 24.3353 -10.1176 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.6774 24.1764 -10.0745 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.0195 24.7314 -11.2513 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5386 23.3222 -9.5758 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1454 22.2246 -9.0150 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8285 22.2963 -8.9708 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.8317 23.2870 -9.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4537 22.9116 -9.7934 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 17 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 5 1 0 0 0 0 + 6 16 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 6 0 0 0 + 12 14 1 0 0 0 0 + 12 11 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 9 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 22 1 0 0 0 0 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0 0 + 103.4040 21.2786 -9.1838 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.1605 25.5126 -11.9410 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9421 26.6794 -12.4707 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.1741 27.2891 -12.9818 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3598 28.4116 -13.7001 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.7854 28.5866 -13.9451 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3859 27.5005 -13.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4384 26.7049 -12.8198 N 0 0 0 0 0 2 0 0 0 0 0 0 + 108.8385 27.2264 -13.3088 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.6218 28.2382 -13.9487 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.9501 29.3684 -14.4789 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6630 29.6590 -14.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1910 30.6298 -14.9535 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 17 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 6 0 0 0 + 9 15 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 6 0 0 0 + 10 15 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 13 1 0 0 0 0 + 15 14 1 6 0 0 0 + 16 6 1 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0 0 3 0 0 0 0 0 0 + 104.7272 26.6166 -12.7121 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4328 26.7864 -12.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8485 25.7040 -11.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4539 24.5130 -11.1422 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5206 23.7745 -10.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3664 24.4213 -10.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5580 25.5593 -11.2686 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0400 23.9945 -10.0833 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.1791 22.7457 -9.2659 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4130 22.0621 -9.2240 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5871 22.5360 -9.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5618 21.9676 -9.5097 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 15 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 14 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 8 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 20 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 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-13.1118 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9453 26.2386 -12.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9914 25.2306 -11.4461 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.3142 24.4767 -10.6349 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1317 23.7443 -9.8160 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.0741 23.8291 -9.9862 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1059 24.5731 -11.2739 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.8945 23.4622 -9.2319 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.2992 22.2669 -8.8196 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.7851 22.0435 -8.7263 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1793 22.5881 -8.9072 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6695 21.1798 -9.4181 O 0 0 0 0 0 15 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 15 1 0 0 0 0 + 7 6 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 8 1 0 0 0 0 + 11 14 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 11 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 3 1 0 0 0 0 + 17 16 1 6 0 0 0 + 17 21 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 25 1 6 0 0 0 + 20 19 1 0 0 0 0 + 20 22 2 0 0 0 0 + 21 20 1 0 0 0 0 + 23 24 1 0 0 0 0 + 25 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 29 0 0 1 0 0 0 0 0999 V2000 + 100.0569 28.2252 -11.6462 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.0035 27.1786 -11.7039 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8443 27.4860 -12.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9234 28.7347 -12.9198 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1593 29.1231 -13.6252 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2933 28.0314 -13.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4926 28.2926 -14.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1142 28.7268 -15.2853 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9233 29.2775 -17.7250 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2027 28.7662 -17.5054 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.3053 29.2615 -18.2651 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.6696 31.1609 -19.0827 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8364 32.4862 -20.1514 F 0 0 0 0 0 15 0 0 0 0 0 0 + 108.5025 30.1883 -18.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7292 30.0765 -17.1935 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9710 26.9387 -13.2893 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8296 26.5051 -12.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9425 25.5031 -11.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1786 24.8376 -10.8745 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7230 23.9797 -10.2315 C 0 0 2 0 0 0 0 0 0 0 0 0 + 103.6239 24.0420 -10.6719 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.0359 24.9020 -11.5116 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3065 23.0223 -11.0506 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.1250 22.2288 -10.1402 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9129 22.3428 -9.4950 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7204 23.2760 -9.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0260 23.2386 -8.4755 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 17 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 16 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 3 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 22 2 0 0 0 0 + 18 19 1 0 0 0 0 + 20 19 1 6 0 0 0 + 20 26 1 0 0 0 0 + 21 22 1 6 0 0 0 + 21 20 1 0 0 0 0 + 23 21 1 0 0 0 0 + 23 20 1 0 0 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25.6204 -10.0967 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.6944 26.1784 -9.4256 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4345 25.6868 -8.5242 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3065 24.3446 -8.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3879 23.2448 -7.5029 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.8627 21.8190 -7.8218 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8667 21.8744 -8.7534 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.7397 23.1214 -9.5590 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8872 24.3103 -9.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5302 28.4362 -13.9306 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5770 29.9268 -16.2857 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2072 30.4776 -17.3987 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 8 1 6 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 6 0 0 0 + 10 15 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 17 16 1 6 0 0 0 + 17 18 1 0 0 0 0 + 17 25 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 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21.0968 -11.7655 O 0 0 0 0 0 1 0 0 0 0 0 0 + 107.1983 21.0243 -10.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.4587 19.7965 -9.8831 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7601 18.8675 -8.9459 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.4694 19.0504 -9.4346 O 0 0 0 0 0 1 0 0 0 0 0 0 + 104.0076 17.6920 -8.1639 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.9442 16.5926 -8.0651 O 0 0 0 0 0 1 0 0 0 0 0 0 + 105.3849 17.4136 -7.4970 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.5632 16.3069 -6.5471 O 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 40 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 36 1 1 0 0 0 + 5 4 1 0 0 0 0 + 6 34 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 1 0 0 0 + 7 6 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 2 0 0 0 0 + 13 11 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 1 6 0 0 0 + 15 9 2 0 0 0 0 + 16 14 1 0 0 0 0 + 17 25 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 6 0 0 0 + 21 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 18 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 13 2 0 0 0 0 + 27 26 1 0 0 0 0 + 28 7 1 0 0 0 0 + 29 28 1 0 0 0 0 + 29 32 2 0 0 0 0 + 30 29 1 0 0 0 0 + 31 30 1 0 0 0 0 + 32 34 1 0 0 0 0 + 33 32 1 0 0 0 0 + 34 35 1 0 0 0 0 + 35 3 1 0 0 0 0 + 36 37 1 6 0 0 0 + 36 38 1 0 0 0 0 + 38 39 1 6 0 0 0 + 38 40 1 0 0 0 0 + 40 41 1 6 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 43 45 0 0 1 0 0 0 0 0999 V2000 + 105.6505 33.6224 -18.9551 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.5668 33.0263 -18.7440 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6109 31.9497 -17.9157 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1153 31.3831 -16.7283 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.5760 30.4524 -15.6292 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.7910 29.9078 -15.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4441 28.9647 -14.6170 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.1053 28.5738 -14.2163 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7971 27.5138 -13.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5204 26.9163 -13.2642 O 0 0 0 0 0 1 0 0 0 0 0 0 + 104.8398 26.7437 -13.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7093 25.6544 -12.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4722 25.2639 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107.6533 20.9816 -8.6073 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.0769 19.7274 -7.7069 O 0 0 0 0 0 1 0 0 0 0 0 0 + 108.9694 21.6355 -8.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.6867 20.7914 -7.8930 O 0 0 0 0 0 0 0 0 0 0 0 0 + 109.1700 23.1764 -8.8980 C 0 0 1 0 0 3 0 0 0 0 0 0 + 110.6740 23.8238 -9.0472 O 0 0 0 0 0 1 0 0 0 0 0 0 + 107.5623 26.6179 -12.4934 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3332 27.2997 -13.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5882 28.4575 -13.8142 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8204 30.4194 -16.4634 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1065 31.1705 -17.7704 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.0204 31.8114 -18.1214 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 42 1 0 0 0 0 + 3 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 1 0 0 0 + 7 8 1 0 0 0 0 + 7 40 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 9 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 1 0 0 0 0 + 17 16 1 6 0 0 0 + 17 36 1 0 0 0 0 + 18 17 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 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24.9685 -9.8273 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8432 25.7810 -10.3709 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7031 25.9728 -12.1833 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4917 26.8759 -12.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8354 26.4664 -13.0069 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.7277 27.3293 -13.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.9836 26.8578 -13.7352 O 0 0 0 0 0 1 0 0 0 0 0 0 + 106.3132 28.5363 -14.0102 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.9681 28.9149 -13.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5981 30.0791 -14.3990 O 0 0 0 0 0 1 0 0 0 0 0 0 + 104.0472 28.1123 -13.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 11 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 10 8 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 4 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 15 1 0 0 0 0 + 18 20 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 2 1 0 0 0 0 + 20 13 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 24 0 0 0 0 0 0 0 0999 V2000 + 110.8541 28.7786 -12.1387 C 0 0 0 0 0 1 0 0 0 0 0 0 + 110.2410 28.1378 -13.0547 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.9199 27.9471 -12.9551 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0513 28.9298 -12.4478 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.7278 28.5721 -12.2075 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1434 27.6037 -12.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6860 27.3308 -12.6368 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8561 28.3979 -13.0046 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4525 28.1564 -12.7829 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7121 29.0008 -13.0872 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1056 26.9175 -12.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8200 26.6044 -11.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8013 27.4487 -12.0416 O 0 0 0 0 0 1 0 0 0 0 0 0 + 100.5340 25.4595 -10.9836 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5487 24.5783 -10.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2992 23.5545 -9.8609 O 0 0 0 0 0 1 0 0 0 0 0 0 + 102.7926 24.8010 -11.1590 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1086 26.0213 -11.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 3 0 0 0 0 0 0 + 101.5670 23.6975 -9.9833 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2632 24.0045 -9.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.5924 23.1703 -8.8838 O 0 0 0 0 0 1 0 0 0 0 0 0 + 99.6903 25.1441 -10.3417 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4604 26.0075 -11.1466 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9530 26.1395 -12.3209 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8368 26.9899 -12.8928 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1574 26.5066 -13.0154 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.1187 27.2846 -13.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.3171 26.7104 -13.6268 O 0 0 0 0 0 1 0 0 0 0 0 0 + 106.8342 28.5197 -14.0107 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.5048 28.9911 -13.9535 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2210 30.1056 -14.5933 O 0 0 0 0 0 1 0 0 0 0 0 0 + 104.4774 28.2477 -13.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 11 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 8 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 4 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 15 1 0 0 0 0 + 18 20 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 2 1 0 0 0 0 + 20 13 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 24 0 0 0 0 0 0 0 0999 V2000 + 102.2512 29.4010 -13.7491 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8939 28.5071 -13.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2007 27.4337 -12.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8652 27.5642 -12.3601 O 0 0 0 0 0 1 0 0 0 0 0 0 + 102.9318 26.4484 -11.9555 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3588 25.3339 -11.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2181 24.2378 -10.7674 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8199 23.2156 -9.9681 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4772 23.1275 -9.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1329 22.0043 -8.9910 O 0 0 0 0 0 1 0 0 0 0 0 0 + 100.6068 24.1578 -10.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.3869 24.1932 -9.5194 O 0 0 0 0 0 1 0 0 0 0 0 0 + 101.0517 25.2516 -10.7606 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.3140 26.2885 -12.1607 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9966 27.2933 -12.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3670 27.1049 -12.9002 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.1581 28.0574 -13.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.4871 27.9078 -13.5684 O 0 0 0 0 0 1 0 0 0 0 0 0 + 106.5437 29.1714 -13.9801 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.1666 29.3059 -13.9502 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6098 30.3416 -14.5940 O 0 0 0 0 0 1 0 0 0 0 0 0 + 104.3560 28.3834 -13.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 13 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 11 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 11 2 0 0 0 0 + 14 5 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 17 1 0 0 0 0 + 20 22 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 2 1 0 0 0 0 + 22 15 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 23 0 0 0 0 0 0 0 0999 V2000 + 102.1655 29.4662 -13.8092 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7056 28.5363 -13.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9236 27.5462 -12.5213 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5604 26.4831 -11.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8135 25.5422 -11.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4433 25.6771 -10.9013 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.7829 24.7613 -10.0881 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4670 23.6605 -9.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.7982 22.7658 -8.8139 O 0 0 0 0 0 1 0 0 0 0 0 0 + 101.8077 23.4771 -9.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5109 22.5471 -9.2201 O 0 0 0 0 0 1 0 0 0 0 0 0 + 102.4465 24.3677 -10.6720 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9013 26.2050 -12.1654 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6808 27.1417 -12.7388 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0398 26.8484 -12.8776 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9072 27.7758 -13.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.2334 27.4959 -13.4257 O 0 0 0 0 0 1 0 0 0 0 0 0 + 106.4308 28.9287 -13.9016 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.0591 29.1674 -13.9148 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6394 30.2249 -14.5993 O 0 0 0 0 0 1 0 0 0 0 0 0 + 104.1625 28.2979 -13.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 12 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 10 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 10 2 0 0 0 0 + 13 4 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 16 1 0 0 0 0 + 19 18 2 0 0 0 0 + 19 21 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 2 1 0 0 0 0 + 21 14 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 33 0 0 1 0 0 0 0 0999 V2000 + 112.7393 28.0207 -16.0282 N 0 0 0 0 0 1 0 0 0 0 0 0 + 111.5845 28.6313 -15.5338 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.3609 29.1934 -14.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.6298 30.3557 -15.2114 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.3177 30.6999 -14.7260 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5676 29.7202 -14.1870 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.1656 28.5308 -14.1260 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.6145 27.4138 -13.4727 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.3170 26.3317 -13.5364 O 0 0 0 0 0 1 0 0 0 0 0 0 + 106.1955 27.3490 -13.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0536 28.4902 -13.6189 S 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7657 27.6111 -12.9754 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6246 28.2635 -13.0370 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6256 27.5418 -12.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3223 28.1273 -12.6384 N 0 0 0 0 0 1 0 0 0 0 0 0 + 101.8326 26.3917 -11.7403 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7531 25.8083 -11.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8792 25.3420 -10.4995 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1437 25.9560 -11.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4363 24.8869 -10.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7783 25.2135 -9.2525 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1648 24.2915 -8.3645 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5175 22.8502 -8.6618 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7915 22.6705 -9.8336 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4987 23.6294 -10.7612 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0872 23.0506 -12.2729 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1634 26.5820 -12.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6020 26.4684 -12.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3231 25.6836 -11.5158 N 0 0 0 0 0 1 0 0 0 0 0 0 + 109.5510 28.5228 -14.3226 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 30 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 1 0 0 0 + 8 9 1 6 0 0 0 + 8 10 1 0 0 0 0 + 10 28 2 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 27 1 0 0 0 0 + 13 12 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 16 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 19 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 3 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 20 2 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 19 2 0 0 0 0 + 28 27 1 0 0 0 0 + 28 29 1 0 0 0 0 + 30 7 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 30 0 0 1 0 0 0 0 0999 V2000 + 100.5729 28.9556 -12.6837 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.4055 28.4536 -12.6682 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2141 27.3177 -12.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7718 26.2402 -11.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3511 26.2626 -11.2514 N 0 0 0 0 0 1 0 0 0 0 0 0 + 102.3733 25.3346 -11.4734 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6403 25.2573 -11.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8294 24.2150 -11.4540 S 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1694 24.6607 -12.1722 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.8053 24.1823 -12.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.5308 24.4373 -13.4432 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0937 22.9048 -12.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.4923 22.2154 -11.4448 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.6850 21.2989 -11.0918 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.2749 20.9846 -11.1669 C 0 0 2 0 0 3 0 0 0 0 0 0 + 109.8980 21.6752 -12.1504 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.0247 19.7803 -11.8495 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 109.3397 22.8013 -12.5055 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8337 25.7346 -12.6889 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.4957 25.9965 -14.1189 N 0 0 0 0 0 1 0 0 0 0 0 0 + 104.2157 25.9532 -12.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4530 27.0457 -12.6469 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2803 28.4363 -13.4425 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.8191 29.5395 -13.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4780 30.1356 -12.6261 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0889 30.0511 -13.1576 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.6804 30.1559 -13.6397 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6181 28.7554 -13.8071 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8783 27.1339 -15.3511 Cl 0 0 0 0 0 15 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 6 2 0 0 0 0 + 4 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 6 0 0 0 + 9 8 1 0 0 0 0 + 10 12 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 15 17 1 6 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 16 1 0 0 0 0 + 18 12 1 0 0 0 0 + 19 20 1 6 0 0 0 + 19 21 1 0 0 0 0 + 19 9 1 0 0 0 0 + 21 7 2 0 0 0 0 + 22 21 1 0 0 0 0 + 22 3 2 0 0 0 0 + 24 26 1 0 0 0 0 + 24 25 1 0 0 0 0 + 27 24 1 0 0 0 0 + 27 25 1 0 0 0 0 + 28 23 1 0 0 0 0 + 28 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 32 0 0 1 0 0 0 0 0999 V2000 + 104.0714 30.4069 -14.6974 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8166 29.6232 -14.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4625 28.4860 -13.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1094 28.3014 -12.9883 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0834 29.1374 -13.3500 N 0 0 0 0 0 1 0 0 0 0 0 0 + 101.6682 27.3097 -12.2090 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6031 26.4938 -11.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2617 25.2072 -10.7919 S 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6878 24.4438 -10.9331 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1158 23.0842 -10.4768 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.2264 22.3955 -10.8647 O 0 0 0 0 0 1 0 0 0 0 0 0 + 103.1576 22.3165 -9.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8760 22.5168 -9.9686 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0247 21.4180 -9.8301 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4047 20.3500 -9.1274 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7671 20.1179 -8.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9709 18.6822 -8.1717 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5479 21.0533 -9.2615 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5270 25.2440 -11.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8230 24.8877 -11.9029 N 0 0 0 0 0 1 0 0 0 0 0 0 + 103.9512 26.4362 -12.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4275 27.4826 -12.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8340 27.6786 -13.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5723 28.2604 -12.0203 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.8665 28.4719 -12.0945 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.7377 27.6360 -13.2944 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.8745 27.4466 -14.3459 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6117 27.3538 -14.1238 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.4116 27.8017 -15.3744 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 22 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 6 0 0 0 + 10 12 1 0 0 0 0 + 12 18 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 2 0 0 0 0 + 19 9 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 7 1 0 0 0 0 + 21 19 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 23 24 2 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 29 1 6 0 0 0 + 28 23 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 32 0 0 1 0 0 0 0 0999 V2000 + 103.5248 30.4065 -14.5654 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3390 29.4936 -13.9392 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0930 28.3826 -13.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8125 28.1041 -12.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6067 28.8962 -13.0156 N 0 0 0 0 0 1 0 0 0 0 0 0 + 101.4128 27.0958 -12.0135 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4823 26.3435 -11.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2301 25.1054 -10.5607 S 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6941 24.3747 -10.9089 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2433 23.0769 -10.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4331 22.5904 -10.8382 O 0 0 0 0 0 1 0 0 0 0 0 0 + 103.3754 22.1396 -9.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0858 22.2307 -10.0354 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3345 21.0773 -9.9001 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8292 20.0381 -9.1623 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1637 19.8894 -8.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6644 18.3878 -8.4442 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8952 20.8691 -9.5111 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.4340 25.2527 -11.6775 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.7435 25.1410 -11.9523 N 0 0 0 0 0 1 0 0 0 0 0 0 + 103.7594 26.3995 -12.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1225 27.4927 -12.9071 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4804 27.8588 -13.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0727 28.5769 -11.9930 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.2705 29.1089 -11.9709 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.1043 28.8407 -12.9566 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.6015 28.1523 -13.9868 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2957 27.6258 -13.9765 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9361 26.4317 -15.3190 I 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 0 0 0 + 2 3 1 0 0 0 0 + 3 22 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 6 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 18 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 2 0 0 0 0 + 19 20 1 1 0 0 0 + 19 9 1 0 0 0 0 + 21 7 2 0 0 0 0 + 21 19 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 2 0 0 0 0 + 26 25 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 26 2 0 0 0 0 + 28 23 2 0 0 0 0 + 29 28 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 37 40 0 0 1 0 0 0 0 0999 V2000 + 98.6513 21.1891 -9.5985 C 0 0 0 0 0 1 0 0 0 0 0 0 + 98.3908 21.8784 -9.6819 O 0 0 0 0 0 0 0 0 0 0 0 0 + 99.3625 22.7460 -10.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8138 22.8003 -11.4934 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3632 23.9870 -12.0639 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4861 25.1158 -11.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2446 26.4272 -11.6590 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0740 26.6115 -12.3435 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2027 27.9956 -12.8336 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5039 28.2075 -13.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6232 29.3102 -13.7267 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7896 29.5927 -14.0673 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9300 28.9469 -13.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2900 29.4264 -14.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.3715 28.7923 -14.0350 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1979 30.5068 -14.8191 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.3885 31.1143 -15.2938 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.4756 32.0982 -15.9330 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.7201 33.1177 -15.7580 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.6488 33.8764 -16.4907 N 0 0 0 0 0 0 0 0 0 0 0 0 + 109.1694 35.0424 -16.9071 C 0 0 2 0 0 3 0 0 0 0 0 0 + 109.1592 35.8743 -17.5487 C 0 0 0 0 0 1 0 0 0 0 0 0 + 110.6419 34.7606 -18.0533 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.4361 33.3658 -17.7027 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.4979 32.5869 -18.3696 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7736 27.7177 -13.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8400 26.8353 -12.9017 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4847 25.5834 -12.3704 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9727 25.5073 -11.0321 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7881 24.2929 -10.9119 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.1222 23.8098 -12.2897 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6073 24.5953 -13.0683 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5535 27.3149 -12.7968 N 0 0 0 0 0 4 0 0 0 0 0 0 + 99.8255 25.1690 -10.2810 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.4958 23.8076 -9.5518 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.7824 23.7607 -8.3005 O 0 0 0 0 0 0 0 0 0 0 0 0 + 98.9080 24.4130 -7.7327 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 35 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 34 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 33 2 0 0 0 0 + 11 10 2 0 0 0 0 + 12 13 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 26 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 13 1 0 0 0 0 + 16 14 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 6 0 0 0 + 21 20 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 21 1 0 0 0 0 + 24 20 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 27 1 0 0 0 0 + 26 33 2 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 30 1 0 0 0 0 + 31 30 1 0 0 0 0 + 32 28 1 0 0 0 0 + 32 31 1 0 0 0 0 + 34 35 2 0 0 0 0 + 35 36 1 0 0 0 0 + 36 37 1 0 0 0 0 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104.6543 27.6414 -12.7002 N 0 0 0 0 0 4 0 0 0 0 0 0 + 103.7959 26.7677 -12.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2590 25.5034 -11.7846 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6827 25.3617 -11.6715 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.0125 24.1274 -12.2963 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0293 23.2635 -11.7380 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.1341 24.1491 -11.2418 C 0 0 2 0 0 3 0 0 0 0 0 0 + 109.3849 23.6390 -10.6488 N 0 0 0 0 0 0 0 0 0 0 0 0 + 110.4831 24.1466 -11.2998 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.3848 22.9715 -9.7016 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.8638 25.2975 -10.3123 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3139 25.5046 -10.3644 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.7098 25.0840 -10.9810 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6448 24.5105 -10.2956 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 31 2 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 30 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 18 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 2 0 0 0 0 + 14 12 1 0 0 0 0 + 15 14 2 0 0 0 0 + 15 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 10 2 0 0 0 0 + 18 19 2 0 0 0 0 + 19 5 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 20 1 1 0 0 0 + 21 29 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 1 0 0 0 + 24 28 1 0 0 0 0 + 25 27 1 0 0 0 0 + 26 25 1 0 0 0 0 + 29 28 1 0 0 0 0 + 30 31 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 32 34 0 0 1 0 0 0 0 0999 V2000 + 111.5903 31.4282 -19.5122 C 0 0 0 0 0 1 0 0 0 0 0 0 + 110.9646 31.2776 -17.8820 N 0 0 0 0 0 0 0 0 0 0 0 0 + 110.1718 32.5597 -16.7459 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.2671 31.8054 -16.1014 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.4207 30.3856 -16.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.3809 30.0756 -15.4020 N 0 0 0 0 0 2 0 0 0 0 0 0 + 108.4207 28.8818 -14.8901 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.5371 28.0278 -14.6783 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3374 28.1559 -14.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3756 28.9037 -14.4885 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.9941 28.5899 -14.1325 N 0 0 0 0 0 0 0 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23.0584 -13.7065 O 0 0 0 0 0 15 0 0 0 0 0 0 + 110.2168 29.8317 -16.8166 C 0 0 0 0 0 3 0 0 0 0 0 0 + 111.0565 30.3371 -17.6973 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 32 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 9 1 0 0 0 0 + 9 23 1 0 0 0 0 + 10 9 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 13 1 0 0 0 0 + 12 22 1 1 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 21 1 1 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 6 0 0 0 + 16 18 1 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 25 1 0 0 0 0 + 26 25 1 6 0 0 0 + 26 27 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 26 1 0 0 0 0 + 29 28 1 0 0 0 0 + 31 5 1 0 0 0 0 + 32 31 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 35 38 0 0 1 0 0 0 0 0999 V2000 + 112.2548 34.2016 -17.4491 C 0 0 0 0 0 1 0 0 0 0 0 0 + 110.8772 33.8117 -17.0915 N 0 0 1 0 0 4 0 0 0 0 0 0 + 110.8435 32.1931 -17.6923 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.1215 32.4476 -16.0883 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.7479 32.1938 -16.6350 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.9218 31.2093 -16.3513 N 0 0 0 0 0 2 0 0 0 0 0 0 + 108.1652 30.4608 -15.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.6575 30.1998 -14.8897 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2836 29.5777 -14.7153 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.0622 29.6651 -15.0653 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0967 29.3485 -14.5029 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3145 28.6394 -13.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4402 28.8598 -12.5653 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0407 28.2323 -12.8337 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.6211 28.1820 -13.6839 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.8042 26.7492 -13.2750 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0750 27.0330 -15.1273 Cl 0 0 0 0 0 15 0 0 0 0 0 0 + 100.8359 26.6401 -12.3524 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.8992 27.5283 -11.8934 C 0 0 1 0 0 3 0 0 0 0 0 0 + 99.8990 26.4981 -10.8238 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8903 28.5051 -12.0604 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5255 27.9729 -13.2630 N 0 0 0 0 0 4 0 0 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28.6384 -13.8289 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6910 27.8935 -13.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7305 27.2873 -12.4230 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6066 27.0731 -12.8091 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.8887 25.9819 -12.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7485 26.3928 -11.8245 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.9421 25.4866 -11.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.4119 26.0211 -10.5480 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1998 24.1534 -10.8944 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2626 23.7237 -11.4886 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1032 24.6187 -12.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0909 24.0422 -13.4800 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1485 27.6221 -12.6872 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.9715 28.4356 -13.3279 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.2673 28.2597 -12.8387 N 0 0 0 0 0 1 0 0 0 0 0 0 + 108.5990 27.0125 -12.1139 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.8505 27.1309 -11.5198 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.8731 26.4363 -11.0864 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.4791 26.3958 -10.7520 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.4600 27.1063 -11.1744 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.7967 32.1408 -16.4871 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.2366 33.0723 -17.6522 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 32 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 31 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 9 1 0 0 0 0 + 9 24 1 0 0 0 0 + 10 9 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 23 2 0 0 0 0 + 12 13 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 21 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 19 1 0 0 0 0 + 17 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 24 25 1 1 0 0 0 + 24 23 1 0 0 0 0 + 26 30 1 0 0 0 0 + 27 30 1 0 0 0 0 + 27 29 1 0 0 0 0 + 28 29 1 0 0 0 0 + 30 28 1 0 0 0 0 + 32 31 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 32 35 0 0 1 0 0 0 0 0999 V2000 + 102.3854 23.4799 -9.2857 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.1462 25.0409 -9.5745 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3521 24.7451 -10.6852 C 0 0 1 0 0 3 0 0 0 0 0 0 + 100.2623 24.0349 -10.4422 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.2624 24.4835 -10.7456 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.2260 25.6386 -11.5820 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.2957 26.3396 -11.9016 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.2532 25.8761 -11.6204 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.3635 26.7834 -12.0219 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5998 25.9763 -12.2439 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6639 26.7551 -12.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3929 27.9765 -12.9803 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3143 28.5776 -13.4987 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5945 28.3831 -13.3083 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.5590 29.2646 -13.8688 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.8806 29.0716 -13.7120 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.9737 30.1331 -14.7832 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9899 30.9411 -15.4509 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.6037 31.9138 -14.8013 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.0870 32.9966 -15.7542 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.7563 32.2872 -17.1924 N 0 0 0 0 0 0 0 0 0 0 0 0 + 109.4654 33.2548 -17.9437 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.5608 31.7287 -17.4207 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3784 31.4700 -16.7423 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9513 27.0216 -12.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.2549 26.6228 -12.4807 N 0 0 0 0 0 2 0 0 0 0 0 0 + 108.5876 25.2921 -12.0066 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.1339 24.3890 -12.9097 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6475 23.1705 -12.4708 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9105 23.2698 -11.3060 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9580 24.8996 -10.7988 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9301 26.1895 -12.3422 N 0 0 0 0 0 4 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 1 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 1 0 0 0 + 8 3 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 32 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 6 0 0 0 + 14 25 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 15 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 21 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 18 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 32 2 0 0 0 0 + 26 27 1 0 0 0 0 + 27 31 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 30 1 0 0 0 0 + 30 31 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 32 0 0 1 0 0 0 0 0999 V2000 + 106.8089 25.3330 -13.8687 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2693 24.7007 -12.9792 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8105 24.5399 -13.1601 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.2592 25.3610 -12.0594 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.1607 26.2629 -12.4762 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.0544 25.8439 -13.1331 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.8946 26.6522 -12.8567 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0276 28.0804 -12.6546 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.3622 28.9171 -12.2511 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2546 28.5588 -12.4719 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1219 27.5638 -11.9215 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6700 23.9703 -10.8916 S 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1359 23.0695 -10.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8527 21.8136 -10.0946 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.7461 20.8408 -10.1537 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.1568 21.2659 -10.0587 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5028 22.5086 -10.4059 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4359 23.3138 -10.9827 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.9477 24.3306 -11.9966 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.3297 24.6656 -12.0669 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.6934 25.6551 -11.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0657 26.7816 -11.0962 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.4130 27.9978 -10.2877 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.3218 27.9842 -9.7555 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.0075 26.7383 -9.7391 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.5905 25.6866 -10.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.2690 24.4556 -9.9755 N 0 0 0 0 0 0 0 0 0 0 0 0 + 110.5685 24.1336 -8.7059 O 0 0 0 0 0 0 0 0 0 0 0 0 + 110.3636 23.5726 -10.7703 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 19 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 6 0 0 0 + 4 12 1 0 0 0 0 + 5 6 1 1 0 0 0 + 5 4 1 0 0 0 0 + 5 11 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 10 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 14 2 0 0 0 0 + 15 16 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 13 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 26 1 0 0 0 0 + 22 21 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 25 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 25 2 0 0 0 0 + 27 28 2 0 0 0 0 + 29 27 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 32 0 0 1 0 0 0 0 0999 V2000 + 104.6766 23.3364 -12.0358 O 0 0 0 0 0 1 0 0 0 0 0 0 + 105.4409 24.1442 -12.2990 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.1069 25.8610 -12.5413 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.5552 26.3146 -12.3937 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7099 27.2291 -12.9119 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.0106 28.4267 -13.5672 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.4810 28.7946 -14.0380 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.7145 28.8323 -13.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5378 29.3138 -14.3426 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8747 28.5442 -13.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6852 27.5611 -12.6704 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5478 26.9221 -13.3545 S 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5786 25.9243 -11.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.6596 27.0127 -11.8484 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.5394 26.8363 -11.5860 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.4961 25.8744 -10.6937 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.4426 24.9216 -10.8238 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.3680 25.0077 -11.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2503 24.1769 -11.5615 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4020 23.0673 -10.7873 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0249 22.6555 -10.2201 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.9496 23.6083 -9.8439 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0892 23.5742 -10.0771 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.9074 22.4816 -10.0755 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0808 21.2840 -9.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5016 21.5704 -9.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8638 20.7785 -9.5851 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9814 20.9953 -9.7554 O 0 0 0 0 0 1 0 0 0 0 0 0 + 104.0724 19.9974 -9.5609 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 1 0 0 0 + 2 19 1 0 0 0 0 + 3 4 1 1 0 0 0 + 3 2 1 0 0 0 0 + 5 6 1 1 0 0 0 + 5 11 1 0 0 0 0 + 5 4 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 10 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 2 0 0 0 0 + 12 3 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 18 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 20 1 1 0 0 0 + 21 22 1 0 0 0 0 + 21 26 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 29 1 0 0 0 0 + 26 25 2 0 0 0 0 + 26 27 1 0 0 0 0 + 27 29 1 0 0 0 0 + 28 27 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 30 0 0 1 0 0 0 0 0999 V2000 + 104.9651 24.1570 -12.2109 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5994 25.2643 -12.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4559 25.1844 -12.4750 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6670 25.9461 -12.6314 C 0 0 2 0 0 3 0 0 0 0 0 0 + 101.4398 25.6745 -13.1121 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.7943 26.0554 -14.8499 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.6624 27.3955 -14.9564 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.7398 27.3997 -14.0768 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.0591 28.1635 -15.1254 F 0 0 0 0 0 0 0 0 0 0 0 0 + 99.4234 25.0288 -13.0702 C 0 0 0 0 0 1 0 0 0 0 0 0 + 100.5143 24.7755 -12.7299 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5245 27.5186 -13.0140 S 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2305 28.3322 -13.2935 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.2018 29.5131 -13.7944 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0867 30.4834 -13.0222 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.9542 29.8090 -12.7659 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.1023 28.4334 -12.3782 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.2336 27.6795 -12.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3914 26.2441 -12.3584 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6545 25.9927 -12.3982 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2278 25.0503 -11.5002 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.1819 25.4960 -10.2353 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.1529 25.2045 -9.2629 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.6536 24.4347 -9.2741 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.6904 23.4720 -10.3899 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7530 23.7691 -11.3692 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.4532 22.5103 -11.7838 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0707 21.2273 -11.4324 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.9304 22.4694 -12.4899 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 6 0 0 0 + 5 11 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 4 1 0 0 0 0 + 13 14 1 1 0 0 0 + 13 12 1 0 0 0 0 + 13 18 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 17 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 2 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 1 0 0 0 + 21 26 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 24 1 0 0 0 0 + 26 27 1 1 0 0 0 + 26 25 1 0 0 0 0 + 27 28 2 0 0 0 0 + 29 27 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 32 0 0 1 0 0 0 0 0999 V2000 + 106.2824 25.2119 -12.1034 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3323 25.8601 -12.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3140 26.2355 -13.6656 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4776 27.6881 -13.9553 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.0592 28.5079 -12.7184 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4323 28.8586 -13.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.3890 28.0781 -12.9309 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.7037 28.3188 -13.5939 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.0289 29.5293 -13.9982 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.9820 30.4656 -14.1403 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7709 29.9858 -13.8040 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0073 28.6155 -14.1732 S 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8933 27.6405 -12.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7678 28.5611 -12.9721 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6699 28.0135 -12.3359 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6592 27.0807 -11.6716 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9265 26.4502 -11.4781 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0751 26.6564 -12.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2405 25.9940 -11.5804 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3333 25.6478 -10.1431 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6617 24.3453 -9.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8422 24.0320 -9.1701 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2379 22.5722 -9.0541 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.2560 21.7254 -8.8788 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9874 21.9911 -9.4816 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8157 23.3112 -9.9979 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6787 23.4614 -10.7282 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7773 23.1206 -11.9565 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7279 23.8692 -10.1824 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 19 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 1 0 0 0 + 6 7 2 0 0 0 0 + 6 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 6 1 0 0 0 0 + 12 4 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 18 1 0 0 0 0 + 14 13 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 24 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 21 2 0 0 0 0 + 26 25 1 0 0 0 0 + 27 29 2 0 0 0 0 + 27 26 1 0 0 0 0 + 28 27 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 101.9204 27.4842 -12.6347 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1862 26.6328 -12.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3773 26.8543 -11.9876 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5450 26.6548 -12.6493 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8844 25.4243 -12.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1987 24.5525 -11.7225 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0679 24.9268 -12.9878 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2026 25.3895 -12.6282 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.2430 24.3603 -12.4205 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.1455 24.5537 -11.0909 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.3322 24.5029 -10.5069 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.8446 23.8345 -11.3578 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.8789 22.9072 -12.2469 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.5395 23.2951 -12.7099 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6740 26.6106 -13.8689 S 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4183 27.8292 -13.7207 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.9115 29.0526 -14.1630 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2055 30.2436 -13.9333 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.8475 30.1609 -13.4959 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.3755 28.9633 -13.3402 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.1955 27.7381 -13.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1552 25.6600 -11.7071 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2338 24.2618 -11.8494 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4759 23.3491 -11.4659 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.5906 23.6341 -10.5966 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.2901 25.1212 -10.5684 C 0 0 1 0 0 3 0 0 0 0 0 0 + 98.2171 24.7049 -9.3526 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1504 26.0645 -11.2531 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 22 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 5 1 0 0 0 0 + 8 9 1 6 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 9 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 8 1 0 0 0 0 + 16 21 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 4 1 0 0 0 0 + 22 28 1 0 0 0 0 + 23 22 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 1 0 0 0 + 28 26 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 32 0 0 1 0 0 0 0 0999 V2000 + 105.3951 31.8475 -17.0289 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.3025 30.8856 -16.0872 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1005 30.5355 -14.8219 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2634 31.1231 -14.4196 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3643 30.3169 -13.7566 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.2535 30.3581 -13.0824 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.8303 29.4134 -12.3542 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4824 28.1665 -13.0065 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3865 28.2593 -13.6378 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.5379 27.5563 -14.6763 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.8934 26.5414 -13.8638 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7998 25.4156 -13.6247 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8211 25.2636 -14.0390 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4460 24.3412 -12.8344 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7594 24.6610 -11.7017 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.1200 23.6479 -10.7290 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.5177 24.3569 -9.6439 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1445 23.2804 -8.5331 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.9512 21.8876 -9.0959 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.2368 21.4153 -10.0522 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1415 22.3516 -10.9144 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9734 24.6657 -11.7457 S 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6423 26.1286 -12.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3700 26.4738 -12.0975 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7948 27.7705 -12.4894 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5974 28.6002 -13.3146 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8596 27.9553 -13.7301 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3565 26.9434 -13.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6168 29.4044 -13.4668 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 3 1 1 0 0 0 + 5 29 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 6 0 0 0 + 9 29 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 28 1 0 0 0 0 + 12 14 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 1 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 16 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 15 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 22 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 2 0 0 0 0 + 27 28 1 0 0 0 0 + 28 23 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 30 0 0 1 0 0 0 0 0999 V2000 + 108.5314 31.7250 -12.0918 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.5470 30.5546 -11.7578 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5661 29.7959 -12.1017 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.7493 28.5991 -11.8078 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9612 27.7523 -12.6466 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.6896 28.2671 -13.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7806 27.6139 -14.0921 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0480 26.5433 -13.4132 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7888 25.3749 -13.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0141 25.2031 -13.8447 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1593 24.1681 -12.7305 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8562 24.4713 -11.3883 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.2184 23.4320 -10.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9329 23.8888 -9.2160 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.8121 23.1091 -8.1253 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6973 21.7534 -8.4764 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4418 21.1828 -9.8203 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.1171 22.0785 -10.6801 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0781 24.6533 -11.2396 S 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8201 26.0993 -12.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5631 26.3985 -11.8166 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.9893 27.5804 -12.2910 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8715 28.4712 -13.0950 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2140 28.0277 -13.4845 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6798 26.8725 -12.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2319 29.4006 -12.6770 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1946 30.1114 -12.0545 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 27 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 1 0 0 0 + 5 4 1 0 0 0 0 + 6 26 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 11 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 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-13.2694 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5840 28.4117 -12.9022 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0618 27.6621 -12.2942 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8352 26.4434 -11.9111 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1097 26.1847 -12.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6302 25.0166 -11.5807 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6495 24.2523 -11.0365 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0589 24.1771 -9.8173 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.9457 23.6123 -9.1373 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8921 22.8053 -8.2166 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.1403 23.3103 -7.7082 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.9344 23.5934 -8.5882 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.5930 24.2520 -9.5304 C 0 0 2 0 0 3 0 0 0 0 0 0 + 99.2007 24.3959 -10.1779 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 2 18 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 3 1 0 0 0 0 + 5 10 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 4 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 17 1 0 0 0 0 + 13 12 2 0 0 0 0 + 13 14 1 0 0 0 0 + 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0 0 0 + 100.9889 28.4772 -12.7544 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7629 27.3886 -12.0284 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8085 26.5543 -11.8235 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1430 26.6999 -12.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0268 25.6480 -11.7319 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5953 24.9283 -10.5470 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2511 23.5762 -10.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1666 23.2264 -11.1726 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8390 21.7943 -11.4394 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6159 20.8092 -10.8354 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6805 21.1574 -10.1379 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9369 22.4981 -9.9108 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9822 22.7865 -8.9932 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9382 23.8130 -8.4317 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8895 21.8973 -8.9173 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 18 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 1 0 0 0 + 5 10 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 4 1 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-12.4909 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.4655 27.9089 -12.1552 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.2978 26.9966 -12.0433 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6972 26.7413 -12.1830 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.2829 25.7443 -12.1501 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7459 25.4866 -10.6160 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5208 24.2095 -10.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4505 23.7577 -10.4519 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3773 22.4301 -10.2920 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4076 21.5483 -9.9420 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4657 21.9549 -9.7716 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6117 23.1854 -10.0386 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 17 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 1 0 0 0 + 4 5 1 0 0 0 0 + 4 10 1 0 0 0 0 + 5 6 1 1 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 5 1 0 0 0 0 + 11 12 1 1 0 0 0 + 11 10 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 11 1 0 0 0 0 + 16 15 1 1 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 24 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 22 2 0 0 0 0 + 22 23 1 0 0 0 0 + 24 23 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 24 0 0 1 0 0 0 0 0999 V2000 + 104.6236 23.5944 -11.4701 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4746 24.4086 -11.9548 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1284 24.7295 -13.1800 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6761 26.1302 -13.5500 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.8623 26.2139 -12.9285 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0168 26.8263 -12.4825 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.0831 26.1001 -11.6141 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.8017 25.5259 -12.0498 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.1337 25.0144 -12.6516 S 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6363 27.1593 -14.0535 S 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6350 27.4750 -13.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8134 28.4109 -13.3486 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.4539 28.0734 -12.7083 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4554 27.3917 -11.9553 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4956 26.6784 -11.5507 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4356 26.3972 -12.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0497 25.2740 -11.5493 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7681 24.9571 -10.2949 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6445 24.6778 -9.8615 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3699 23.6824 -9.1362 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.5929 23.4987 -9.5056 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.1051 24.3823 -10.1232 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.1495 25.0618 -10.7187 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1866 26.2502 -10.6417 C 0 0 0 0 0 15 0 0 0 0 0 0 + 2 17 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 1 0 0 0 + 5 9 1 0 0 0 0 + 5 6 2 0 0 0 0 + 8 7 1 6 0 0 0 + 8 23 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 4 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 16 2 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 18 21 0 0 1 0 0 0 0 0999 V2000 + 100.4186 27.4621 -11.7006 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.6382 26.7099 -11.8683 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5196 25.5541 -11.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6272 25.3397 -10.3235 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4634 24.5281 -11.6209 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7287 24.8292 -11.1069 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.1505 23.6813 -10.2744 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.0326 22.5431 -9.9462 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.5452 21.8178 -9.0342 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3939 22.0495 -8.8560 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4307 23.2571 -9.9672 S 0 0 2 0 0 3 0 0 0 0 0 0 + 104.7845 25.5315 -12.3043 S 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9602 26.9664 -12.7951 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7762 27.7130 -13.6170 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.4196 28.8791 -14.1643 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1636 29.2518 -14.0600 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2965 28.5367 -13.2477 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6761 27.3570 -12.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 3 1 0 0 0 0 + 6 5 1 6 0 0 0 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104.9635 28.4485 -13.7649 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9699 29.3055 -13.7635 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6844 28.8832 -13.4628 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4797 27.6633 -12.9078 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1572 27.3204 -12.6303 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 1 0 0 0 + 5 6 2 0 0 0 0 + 5 9 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 4 1 0 0 0 0 + 11 16 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 27 0 0 0 0 0 0 0 0999 V2000 + 102.2825 26.3358 -13.4265 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4034 27.0512 -12.1074 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.2422 26.8067 -11.6668 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.3564 25.6334 -11.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.4727 24.9601 -10.3563 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.8849 23.7458 -9.7190 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0297 23.1727 -10.3065 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9538 23.9031 -11.1928 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5526 25.0073 -11.5249 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1623 26.0924 -12.2975 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1287 26.4366 -13.1224 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6268 27.7920 -13.6022 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8432 28.9014 -14.3304 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5539 29.7228 -14.6100 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.8812 29.2489 -14.0388 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7131 28.2119 -13.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7424 27.5588 -12.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3883 26.5134 -11.8232 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3620 26.0831 -10.7825 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.6956 26.4486 -10.9638 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.9612 27.5873 -11.6401 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9284 28.2054 -12.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0786 29.6747 -12.4785 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1622 30.4723 -11.9562 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0101 30.0449 -13.0315 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 10 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 4 2 0 0 0 0 + 10 2 1 0 0 0 0 + 12 16 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 22 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 23 24 2 0 0 0 0 + 25 23 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 30 0 0 1 0 0 0 0 0999 V2000 + 100.7708 27.9937 -12.5372 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.9226 27.4056 -12.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0518 27.9772 -12.9553 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0326 27.3399 -12.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4059 27.6998 -12.8063 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7988 28.8215 -13.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9562 29.7067 -14.1522 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.6748 30.4151 -15.1227 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9967 30.5368 -15.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.8660 31.5190 -16.4375 S 0 0 2 0 0 0 0 0 0 0 0 0 + 108.3256 32.1555 -16.6027 N 0 0 0 0 0 2 0 0 0 0 0 0 + 108.9863 31.9164 -16.0493 O 0 0 0 0 0 1 0 0 0 0 0 0 + 106.7076 31.9152 -17.3944 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7663 29.7496 -14.6745 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.1774 28.9075 -13.8374 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5972 25.5751 -12.3358 S 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0548 26.2109 -11.8753 C 0 0 2 0 0 3 0 0 0 0 0 0 + 101.1169 25.4128 -11.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9632 25.7784 -10.9630 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3427 24.0748 -10.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5270 23.1017 -11.2692 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5504 21.8911 -10.8256 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6366 21.4329 -10.0417 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4165 22.3325 -9.5374 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3143 23.5776 -9.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2275 24.4399 -9.2762 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4545 25.6603 -8.9726 O 0 0 0 0 0 0 0 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109.4716 20.9394 -8.0441 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0590 23.8116 -9.8106 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6711 24.1032 -11.1794 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0713 27.7283 -13.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2710 27.9673 -13.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5585 27.8757 -13.5329 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4664 27.9346 -14.7747 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5853 28.0403 -15.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7924 28.4998 -16.7841 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0324 28.7757 -17.1320 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5962 29.0557 -16.8918 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5084 28.4568 -15.9771 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.2397 28.1210 -15.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 29 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 0 0 0 0 + 7 6 1 1 0 0 0 + 7 8 1 0 0 0 0 + 7 16 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 17 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 13 2 0 0 0 0 + 16 10 2 0 0 0 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N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2299 25.6792 -11.9832 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5553 25.9476 -11.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7446 27.3695 -12.1451 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.1652 28.1260 -12.7293 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8270 28.8923 -13.3814 F 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8234 27.9514 -12.1427 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.2754 26.6446 -12.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.6429 25.0303 -11.1053 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.1175 24.0346 -12.3095 N 0 0 0 0 0 0 0 0 0 0 0 0 + 110.0342 23.3088 -12.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.9950 22.5887 -13.0203 O 0 0 0 0 0 0 0 0 0 0 0 0 + 111.0721 23.9675 -11.5366 N 0 0 0 0 0 0 0 0 0 0 0 0 + 112.2189 23.8254 -11.9454 C 0 0 0 0 0 2 0 0 0 0 0 0 + 113.1663 23.2363 -10.9308 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.4263 22.6457 -9.8936 C 0 0 1 0 0 3 0 0 0 0 0 0 + 113.2200 21.5762 -9.3696 N 0 0 0 0 0 0 0 0 0 0 0 0 + 112.5632 20.8950 -8.6760 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.6151 19.7792 -10.0891 C 0 0 0 0 0 1 0 0 0 0 0 0 + 112.0634 19.0064 -10.2744 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.9965 19.9696 -10.3628 C 0 0 0 0 0 1 0 0 0 0 0 0 + 113.9257 20.7911 -9.2083 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.9175 23.6181 -9.1287 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.2508 24.7406 -10.3049 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.1001 23.7028 -12.7769 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5811 23.5547 -12.7328 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.7318 26.5279 -11.9674 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3955 25.2509 -11.3576 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.0506 24.1894 -11.3187 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.5977 23.3827 -10.1819 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4853 23.5782 -10.1918 C 0 0 2 0 0 3 0 0 0 0 0 0 + 99.5883 22.4996 -9.6525 C 0 0 0 0 0 2 0 0 0 0 0 0 + 98.4959 22.8099 -9.4510 C 0 0 0 0 0 2 0 0 0 0 0 0 + 98.3574 24.0590 -9.7102 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.1775 24.8606 -10.5653 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2792 24.7665 -10.8317 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 35 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 35 2 0 0 0 0 + 7 6 1 6 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 17 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 13 15 2 0 0 0 0 + 14 13 1 0 0 0 0 + 16 7 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 10 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 19 21 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 32 1 0 0 0 0 + 22 21 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 23 1 6 0 0 0 + 24 25 1 0 0 0 0 + 24 31 1 0 0 0 0 + 25 30 1 0 0 0 0 + 25 26 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 28 1 0 0 0 0 + 30 26 1 0 0 0 0 + 32 31 1 0 0 0 0 + 33 34 1 0 0 0 0 + 33 18 1 0 0 0 0 + 34 9 1 0 0 0 0 + 36 35 1 6 0 0 0 + 36 37 1 0 0 0 0 + 36 44 1 0 0 0 0 + 37 38 1 0 0 0 0 + 39 38 1 0 0 0 0 + 39 40 1 6 0 0 0 + 40 41 1 0 0 0 0 + 42 41 1 0 0 0 0 + 43 42 1 0 0 0 0 + 44 43 2 0 0 0 0 + 44 39 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 38 44 0 0 1 0 0 0 0 0999 V2000 + 102.2154 29.9026 -14.0706 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2036 28.9162 -13.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1908 28.4280 -12.6700 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.5208 27.3386 -12.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7055 26.4199 -12.1165 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9637 27.1273 -12.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6770 26.0926 -11.7899 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.9462 25.8761 -11.6960 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.2581 24.6787 -11.2055 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1391 24.2641 -10.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9158 23.0147 -9.9761 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5685 22.6240 -9.7251 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6429 23.2714 -9.8044 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3951 23.2643 -9.6361 F 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8439 24.4979 -10.5217 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1736 25.0589 -10.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9873 21.9779 -9.6987 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3843 22.3858 -9.2936 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1935 21.3922 -9.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8974 20.1674 -9.5928 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.3550 21.7078 -8.4910 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.8957 22.7470 -8.0183 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.1761 23.1207 -7.9205 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.1700 22.0812 -7.6434 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.3586 21.0772 -7.5737 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.0606 20.6520 -7.9962 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7768 23.7051 -9.5871 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5764 24.0579 -11.1215 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.3820 28.0404 -13.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6865 28.3530 -13.7087 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.7593 28.5072 -12.9647 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9002 28.7185 -13.9462 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3893 28.8310 -15.0965 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.8111 29.2062 -16.3464 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5557 29.2446 -17.3316 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.4769 28.9526 -17.1426 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2615 28.4822 -16.1269 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0535 28.7213 -14.9461 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 29 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 0 0 0 0 + 7 6 1 1 0 0 0 + 7 8 1 0 0 0 0 + 7 16 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 28 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 17 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 13 2 0 0 0 0 + 16 10 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 21 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 22 1 0 0 0 0 + 21 26 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 18 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 6 2 0 0 0 0 + 30 29 1 1 0 0 0 + 30 31 1 0 0 0 0 + 32 31 1 0 0 0 0 + 33 34 1 1 0 0 0 + 33 38 1 0 0 0 0 + 33 32 1 0 0 0 0 + 35 36 2 0 0 0 0 + 35 34 1 0 0 0 0 + 36 37 1 0 0 0 0 + 38 37 1 6 0 0 0 + 38 30 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 38 42 0 0 1 0 0 0 0 0999 V2000 + 99.4710 26.0452 -11.0974 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3996 26.5894 -11.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2814 27.7797 -12.3472 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.5284 28.1365 -12.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7444 29.1589 -13.3770 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5384 27.0938 -12.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8836 27.1432 -12.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5022 28.1639 -13.0666 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.8270 28.0556 -12.9724 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1557 26.8096 -12.6019 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.3857 26.0623 -12.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2278 24.7749 -12.0928 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3750 24.2837 -12.3052 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3822 25.4881 -10.9935 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.0005 26.2830 -12.3217 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.7226 26.7349 -12.6269 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.7766 28.1511 -13.0195 N 0 0 0 0 0 0 0 0 0 0 0 0 + 109.9690 28.3121 -13.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.8613 27.4152 -13.3948 O 0 0 0 0 0 0 0 0 0 0 0 0 + 110.0861 29.7049 -13.6535 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.9951 30.2633 -14.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.2591 30.9955 -14.7888 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.0626 31.4807 -15.3627 C 0 0 0 0 0 1 0 0 0 0 0 0 + 112.7324 31.6151 -14.8315 N 0 0 0 0 0 1 0 0 0 0 0 0 + 113.1580 30.9104 -14.6469 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.3832 30.2869 -14.2668 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.8657 29.1484 -12.6487 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.6511 29.2454 -12.9761 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8907 26.1909 -11.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3948 25.0406 -10.9939 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.5617 25.0937 -10.2283 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8056 23.6036 -10.0547 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8088 23.0665 -9.9031 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6945 21.8586 -9.2233 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.5140 21.2656 -9.6238 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5815 21.9647 -10.1677 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7272 23.4722 -10.3675 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.8773 23.9750 -10.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 29 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 29 2 0 0 0 0 + 7 6 1 0 0 0 0 + 7 15 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 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0 0 + 106.7027 25.5166 -9.4489 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8279 26.6055 -11.9892 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5283 25.3733 -11.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4184 25.0042 -10.9270 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4034 23.7973 -10.4632 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5568 23.3557 -10.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1396 21.8438 -10.1685 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4251 21.5308 -10.2565 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0074 22.4445 -10.4272 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4397 23.5527 -11.4566 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2807 24.2314 -11.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 28 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 28 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 16 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 10 2 0 0 0 0 + 15 7 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 26 1 0 0 0 0 + 18 17 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 18 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 20 1 0 0 0 0 + 26 27 2 0 0 0 0 + 28 29 1 0 0 0 0 + 29 37 1 0 0 0 0 + 29 30 2 0 0 0 0 + 30 31 1 0 0 0 0 + 32 31 1 0 0 0 0 + 32 33 1 0 0 0 0 + 34 33 1 0 0 0 0 + 35 34 1 0 0 0 0 + 36 37 1 0 0 0 0 + 36 35 1 0 0 0 0 + 37 32 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 35 0 0 1 0 0 0 0 0999 V2000 + 99.6538 26.7030 -12.4497 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7808 27.1822 -12.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0753 28.3912 -12.7866 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3523 28.2362 -13.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8959 28.9965 -13.8171 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0045 27.0467 -12.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3792 26.7166 -12.3972 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.0093 25.6846 -11.7817 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1991 25.3412 -12.5096 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6172 26.6058 -12.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.9011 27.1079 -12.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.9649 28.5866 -12.7953 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9272 29.3504 -13.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2751 30.8504 -13.5879 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6924 28.7923 -12.8666 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.4621 27.4306 -12.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.1419 26.3548 -12.9498 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.1443 25.0328 -12.6808 N 0 0 0 0 0 2 0 0 0 0 0 0 + 108.3945 24.2723 -12.0948 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8925 24.1236 -12.3882 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0192 26.3474 -12.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0229 25.0275 -11.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9572 24.1496 -11.1998 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7785 23.1305 -10.4290 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5149 23.3723 -9.9954 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6085 22.4803 -9.3946 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.3810 23.0524 -8.9765 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.1561 24.3248 -9.0482 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.9449 24.9700 -9.9416 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0787 24.4619 -10.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 + 104.4995 26.4030 -12.9127 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.1096 25.1662 -12.7675 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4342 25.1590 -13.0215 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7623 26.4733 -12.8241 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.9799 27.1410 -12.7293 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.8492 28.5581 -12.6155 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9465 29.2766 -12.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6059 30.5969 -12.4824 F 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7512 28.6122 -12.6179 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.6032 27.2100 -12.8372 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.2851 26.5288 -12.5045 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.4611 25.1291 -12.7908 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.5963 24.2122 -12.4839 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.3734 24.1366 -12.7907 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1563 26.3992 -12.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1897 25.1632 -11.2175 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.1509 24.4667 -10.7146 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9881 23.7140 -9.5902 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8505 23.4093 -10.0480 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.0705 22.3061 -9.7360 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.9084 22.7129 -9.4471 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.5789 23.8367 -9.5330 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.2769 24.3468 -10.7514 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3458 24.4893 -10.6574 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2 21 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 21 2 0 0 0 0 + 7 16 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 1 0 0 0 + 9 10 1 0 0 0 0 + 9 20 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 17 1 0 0 0 0 + 13 15 2 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 16 10 2 0 0 0 0 + 16 15 1 0 0 0 0 + 18 17 2 0 0 0 0 + 18 19 1 0 0 0 0 + 20 19 2 0 0 0 0 + 22 21 1 1 0 0 0 + 22 23 1 0 0 0 0 + 22 30 1 0 0 0 0 + 23 24 1 0 0 0 0 + 25 26 1 1 0 0 0 + 25 24 1 0 0 0 0 + 26 27 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 28 1 0 0 0 0 + 30 29 1 6 0 0 0 + 30 25 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 34 0 0 1 0 0 0 0 0999 V2000 + 99.6567 26.6693 -11.8090 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7550 27.0252 -12.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9680 28.1338 -12.7607 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2556 28.0595 -13.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7328 28.7791 -13.9313 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9551 26.9033 -12.4421 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3296 26.5638 -12.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9827 25.4560 -12.2180 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1958 25.3113 -12.7536 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5501 26.5909 -12.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.8012 27.1882 -13.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7208 28.6291 -13.4240 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6988 29.4526 -13.2356 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5217 28.7345 -13.2304 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3559 27.2913 -13.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.1165 26.5853 -12.9541 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.2642 25.3929 -12.5123 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.3865 24.4095 -12.4431 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.1025 24.2182 -12.5179 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0226 26.2435 -11.8426 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1616 25.0267 -11.0685 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.2298 24.5501 -10.3156 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1137 23.4175 -9.7513 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8031 23.1548 -9.9321 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0478 22.0785 -9.5151 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.6596 22.3166 -9.3827 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.2452 23.6046 -9.4272 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.0181 24.4502 -10.1830 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2646 24.2519 -10.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 20 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 20 2 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 19 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 16 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 10 1 0 0 0 0 + 15 7 2 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 19 18 2 0 0 0 0 + 21 20 1 1 0 0 0 + 21 29 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 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0 0 + 4 3 2 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 9 8 1 6 0 0 0 + 9 10 1 0 0 0 0 + 9 33 1 0 0 0 0 + 10 11 1 1 0 0 0 + 10 27 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 12 1 1 0 0 0 + 13 14 1 0 0 0 0 + 13 21 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 1 0 0 0 + 17 18 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 21 16 1 0 0 0 0 + 22 23 2 0 0 0 0 + 22 12 1 0 0 0 0 + 24 22 1 0 0 0 0 + 25 24 1 0 0 0 0 + 25 11 1 0 0 0 0 + 26 25 2 0 0 0 0 + 28 27 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 30 1 0 0 0 0 + 30 31 1 0 0 0 0 + 31 32 1 0 0 0 0 + 33 5 1 1 0 0 0 + 33 28 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 33 39 0 0 1 0 0 0 0 0999 V2000 + 106.9182 26.1477 -14.3232 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.9699 26.7955 -13.5301 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7255 26.5068 -13.4990 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0886 27.4267 -13.0058 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.7709 27.5067 -12.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0775 26.6931 -11.8556 C 0 0 0 0 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-11.4328 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6385 23.2741 -10.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2616 22.2142 -9.6443 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1317 22.3516 -9.0212 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4067 23.5264 -9.0203 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8101 24.6081 -9.7698 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8866 24.3850 -10.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8110 27.0652 -12.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.7909 26.5742 -11.8366 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8516 28.3049 -12.7889 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0792 28.4642 -13.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3952 29.2946 -14.1318 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0544 26.2327 -13.2035 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3636 26.4503 -13.3158 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3373 25.3908 -13.6819 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.5798 27.8274 -12.9219 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 1 6 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 21 1 0 0 0 0 + 14 13 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 16 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 12 1 0 0 0 0 + 22 23 2 0 0 0 0 + 24 22 1 0 0 0 0 + 25 24 1 0 0 0 0 + 25 11 1 0 0 0 0 + 26 25 2 0 0 0 0 + 27 10 1 0 0 0 0 + 28 27 1 0 0 0 0 + 28 30 1 0 0 0 0 + 29 28 1 0 0 0 0 + 30 9 1 0 0 0 0 + 30 5 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 30 0 0 1 0 0 0 0 0999 V2000 + 103.5740 22.4305 -8.6129 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.6155 23.4309 -9.5326 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6041 24.0447 -10.0826 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0775 24.9951 -11.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3039 26.0037 -11.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6235 26.9595 -12.5216 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.7144 27.0456 -13.2982 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.6113 26.4120 -13.6810 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2106 27.3333 -13.8394 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6126 27.9232 -14.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3904 28.5989 -14.9013 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.1176 29.6165 -15.4546 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.2239 29.5116 -15.0288 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8829 28.5474 -14.1951 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.3592 27.8660 -13.6879 N 0 0 0 0 0 4 0 0 0 0 0 0 + 101.4965 27.8522 -12.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4159 28.9237 -13.1662 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4068 27.2406 -12.0567 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.8880 26.1961 -11.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2062 25.5148 -10.5505 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4283 24.6777 -11.1039 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.1802 24.5650 -12.3353 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4969 23.5587 -12.1638 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.6382 24.0448 -13.3832 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 106.9886 23.6687 -10.9055 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1393 23.4911 -9.8638 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7704 23.8243 -10.0839 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 19 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 16 1 6 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 1 0 0 0 + 7 6 1 0 0 0 0 + 10 9 2 0 0 0 0 + 10 15 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 8 1 0 0 0 0 + 15 7 1 0 0 0 0 + 16 18 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 22 1 6 0 0 0 + 21 4 1 0 0 0 0 + 21 27 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 6 0 0 0 + 23 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 27 26 1 6 0 0 0 + 27 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 35 0 0 1 0 0 0 0 0999 V2000 + 108.0124 27.6033 -12.9816 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.0236 26.4443 -13.1145 N 0 0 2 0 0 4 0 0 0 0 0 0 + 105.8326 26.6384 -12.7508 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.0909 26.0369 -12.5362 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.8028 26.3097 -12.5438 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.7430 25.9123 -12.1723 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.7302 24.9451 -11.2875 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.8403 24.2889 -10.3809 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6583 22.7961 -10.5973 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.4277 22.8648 -10.0014 C 0 0 2 0 0 3 0 0 0 0 0 0 + 101.8629 21.9354 -9.2225 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.8880 22.0277 -9.1925 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.3360 23.2555 -9.7416 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1416 24.1016 -10.5359 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9416 24.1340 -10.6517 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6220 26.7165 -12.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5860 26.5197 -12.1275 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0843 27.6773 -12.6775 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4533 27.3462 -12.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2125 28.0722 -12.9354 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1696 25.4769 -12.4504 C 0 0 1 0 0 0 0 0 0 0 0 0 + 106.4049 24.3815 -11.2745 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.6481 23.4102 -11.8209 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.6162 23.8596 -12.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.3905 24.8736 -13.2303 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2405 25.4540 -12.8736 C 0 0 1 0 0 3 0 0 0 0 0 0 + 109.9268 23.9246 -13.2021 O 0 0 0 0 0 0 0 0 0 0 0 0 + 110.2026 22.9175 -12.6665 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.0286 22.4271 -11.6395 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 1 0 0 0 + 2 26 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 21 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 21 1 0 0 0 0 + 4 21 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 15 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 15 10 1 0 0 0 0 + 16 6 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 16 1 0 0 0 0 + 19 18 1 0 0 0 0 + 19 5 1 0 0 0 0 + 20 19 2 0 0 0 0 + 23 29 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 26 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 21 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 24 1 0 0 0 0 + 28 29 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 35 0 0 1 0 0 0 0 0999 V2000 + 109.1667 23.6174 -10.5556 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.8789 25.0838 -9.6845 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.8645 25.3577 -10.6485 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5347 26.3763 -10.7544 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2776 27.0579 -11.3945 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9761 26.9815 -11.0761 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.2450 27.2999 -12.3395 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.8674 27.2274 -12.3959 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.1362 26.3264 -11.8912 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.5224 24.9968 -11.4942 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.4301 24.2634 -12.1855 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4890 23.0929 -11.5532 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5572 23.0213 -10.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1629 21.8823 -9.8725 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9851 22.0025 -9.3056 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2560 23.1670 -9.1572 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7472 24.2998 -9.7738 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8321 24.1587 -10.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7226 26.9294 -11.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.6751 26.4100 -11.6380 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7073 28.1069 -12.5530 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.9219 28.3076 -12.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2125 29.2084 -13.6023 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1366 28.0146 -12.9899 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.1646 29.1494 -13.6235 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3876 29.5699 -14.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3409 30.7184 -14.8540 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.4514 31.0090 -15.5550 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.4627 28.8641 -14.3678 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5907 28.0166 -13.3868 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4179 27.7102 -12.5721 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 7 6 1 1 0 0 0 + 8 22 1 1 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 19 1 6 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 6 0 0 0 + 10 18 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 13 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 19 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 25 1 1 0 0 0 + 24 31 1 0 0 0 0 + 24 7 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 27 1 0 0 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0 0 0 0 + 101.9737 24.5886 -10.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8631 27.1758 -12.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8655 26.9013 -11.5099 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9512 28.2634 -12.8628 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1326 28.1783 -13.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5425 28.6486 -14.5742 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9784 25.7126 -13.8872 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4010 25.9601 -13.7599 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.4939 24.9345 -13.7814 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.6040 27.1382 -13.5265 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.8142 27.7735 -12.8810 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6040 29.2422 -12.8187 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 1 0 0 0 + 7 8 2 0 0 0 0 + 8 18 1 0 0 0 0 + 9 8 1 1 0 0 0 + 9 17 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 17 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 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-8.9787 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2179 21.5380 -9.5678 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3671 21.9754 -10.5497 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3395 23.3250 -11.0598 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2404 24.1973 -10.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6864 26.6989 -11.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.7777 26.1126 -11.2722 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5325 27.8540 -12.5015 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.7165 28.1951 -13.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8829 29.0748 -13.8427 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1436 26.4473 -12.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1989 25.0712 -12.9588 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4271 24.3899 -13.2741 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.4658 25.2595 -13.4620 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5031 26.5982 -13.3103 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2794 27.0996 -13.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 18 1 0 0 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-10.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3117 22.0556 -9.5705 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1764 22.1993 -8.9952 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4243 23.3530 -9.0071 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8944 24.4776 -9.6829 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9436 24.3022 -10.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8256 26.9159 -12.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8229 26.3888 -11.8466 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8409 28.1304 -12.7336 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0653 28.2771 -13.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3812 29.1228 -14.0193 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2583 28.0203 -13.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2772 29.4659 -13.0665 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4496 30.1887 -13.1879 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5301 29.4322 -13.5397 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.6577 28.1069 -13.5154 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4801 27.4681 -13.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 5 6 2 0 0 0 0 + 7 6 1 1 0 0 0 + 7 8 1 0 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0 0 0 0 0 0 0 0 0 0 0 0 + 103.2942 24.1901 -11.4477 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4740 23.1190 -10.7919 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3802 22.9485 -10.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0067 21.7152 -9.7654 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.8024 21.7114 -9.4090 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.1185 22.9264 -9.0899 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5525 24.1255 -9.6697 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6189 24.0394 -10.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5073 26.7668 -11.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.4586 26.1936 -11.6370 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5265 27.9515 -12.4736 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.7390 28.1410 -12.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0369 29.1007 -13.5451 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9546 27.8086 -13.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9919 28.6057 -14.0791 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2021 29.0147 -14.6386 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.1530 30.2549 -16.1254 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2905 28.4332 -14.3973 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4384 27.7829 -13.2676 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2062 27.5693 -12.6151 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 7 6 1 1 0 0 0 + 8 22 1 1 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 6 0 0 0 + 10 18 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 13 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 9 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 19 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 30 1 0 0 0 0 + 24 7 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 27 1 6 0 0 0 + 26 28 1 0 0 0 0 + 26 25 1 0 0 0 0 + 28 29 1 0 0 0 0 + 30 29 1 6 0 0 0 + 30 5 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 31 0 0 1 0 0 0 0 0999 V2000 + 106.9646 29.1038 -14.2898 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.1233 28.1579 -13.5914 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8839 28.4326 -13.3069 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2739 27.2871 -12.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9134 27.2616 -12.5370 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.2585 26.4797 -11.7821 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.7336 25.5956 -10.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6642 25.8513 -9.8395 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9213 24.9392 -9.0161 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1414 23.9020 -9.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9213 22.7449 -8.8129 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3528 21.7131 -9.5769 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5558 22.0681 -10.7873 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4835 23.3893 -11.3174 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3842 24.2967 -10.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8340 26.7861 -11.9347 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8879 26.2228 -11.4169 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7310 27.9062 -12.6087 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.9134 28.2144 -13.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0876 29.1957 -13.7589 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2341 26.2502 -12.9057 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3424 24.9082 -12.7122 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5995 24.2302 -12.8242 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7548 22.4119 -12.5867 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6784 24.9851 -12.9455 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.6559 26.2809 -13.3509 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3749 26.8179 -13.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 27 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 4 1 6 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 7 15 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 10 2 0 0 0 0 + 16 6 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 16 1 0 0 0 0 + 19 18 1 0 0 0 0 + 19 5 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 4 1 0 0 0 0 + 21 22 1 0 0 0 0 + 23 22 2 0 0 0 0 + 23 24 1 0 0 0 0 + 25 23 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 25 2 0 0 0 0 + 27 21 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 35 0 0 1 0 0 0 0 0999 V2000 + 109.0490 22.8122 -9.8944 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.6502 24.1891 -8.7677 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5244 24.4875 -9.4463 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3301 24.8278 -8.7187 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.1235 25.0683 -9.4056 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5619 26.2325 -9.8667 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4577 26.0180 -10.7456 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.6689 26.8580 -11.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1133 27.6913 -12.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4655 27.9941 -12.8354 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5655 28.2643 -11.9367 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.6174 28.7617 -12.4599 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3233 28.7187 -13.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1175 29.0068 -14.8819 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.6712 28.7391 -16.1928 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.4885 28.0051 -16.3426 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6416 28.3198 -15.2528 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0169 28.3815 -13.9824 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9695 28.5184 -12.9018 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0605 29.4087 -13.7576 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8685 27.9611 -12.3172 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.2108 27.0986 -11.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5757 26.7354 -10.4132 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1706 24.7022 -10.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2812 23.7771 -11.0306 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2653 22.4151 -10.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1504 21.7984 -10.5907 F 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0930 21.9529 -9.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2312 20.5865 -9.5848 F 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2142 22.6896 -9.4980 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1587 24.1791 -9.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 1 0 0 0 + 7 24 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 22 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 13 2 0 0 0 0 + 18 10 1 0 0 0 0 + 19 9 1 0 0 0 0 + 19 21 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 24 31 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 28 2 0 0 0 0 + 27 26 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 30 1 0 0 0 0 + 31 30 2 0 0 0 0 + 31 5 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 34 0 0 1 0 0 0 0 0999 V2000 + 108.6872 31.1647 -12.4151 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.9100 30.8459 -12.7897 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1763 29.6261 -12.0782 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8962 29.0229 -13.4786 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8065 28.0968 -13.2128 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5296 28.2177 -13.1651 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9380 27.0727 -12.8985 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.5533 26.9817 -12.6641 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9129 26.1131 -11.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3846 25.0873 -11.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8340 23.9212 -11.0035 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4051 23.2806 -10.0338 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4033 23.9662 -9.4641 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1326 23.7445 -8.4106 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.1307 24.6215 -8.0850 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.0336 25.9461 -8.5945 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.3932 26.1677 -9.6041 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4571 25.1055 -10.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4583 26.4982 -12.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.5595 25.9923 -11.3997 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3397 27.7853 -12.5211 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.5683 28.0338 -13.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8137 29.0633 -13.7789 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9297 26.1001 -13.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0492 24.7143 -13.1281 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4002 24.0529 -13.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4531 22.0088 -12.9092 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 107.4641 24.6272 -13.3025 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.4767 26.0749 -13.3058 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1634 26.7578 -13.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 6 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 18 1 0 0 0 0 + 11 12 1 0 0 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0 0 0 0 0 3 0 0 0 0 0 0 + 106.7380 27.2095 -11.8035 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 1 0 0 0 + 8 22 1 1 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 19 1 6 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 6 0 0 0 + 10 18 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 6 0 0 0 + 14 15 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 18 13 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 19 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 7 1 0 0 0 0 + 24 30 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 28 2 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 30 2 0 0 0 0 + 30 5 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 33 0 0 1 0 0 0 0 0999 V2000 + 110.9401 25.7427 -9.5311 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.8195 26.0260 -9.6451 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.7415 26.2959 -10.2983 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7786 26.2342 -10.6160 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6260 26.8122 -11.2467 N 0 0 0 0 0 0 0 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-12.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4941 28.1282 -14.1873 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5456 28.8035 -14.7517 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0939 28.6822 -14.4122 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6010 27.4858 -13.6647 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7223 27.3395 -12.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 7 8 1 1 0 0 0 + 7 6 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 18 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 1 1 0 0 0 + 14 15 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 18 13 1 0 0 0 0 + 19 9 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 19 1 0 0 0 0 + 22 21 1 0 0 0 0 + 22 8 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 29 2 0 0 0 0 + 24 7 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 5 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 35 0 0 0 0 0 0 0 0999 V2000 + 107.8706 21.3754 -7.3630 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.1245 22.5108 -8.3418 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6109 23.2082 -8.6458 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.4712 24.1281 -9.6352 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8816 24.2163 -10.4038 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6080 24.7434 -10.8001 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1160 25.5798 -11.6729 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8803 25.7688 -11.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9251 26.7509 -12.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1666 27.4985 -13.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1432 27.7413 -13.8063 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3094 27.4575 -13.7467 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1270 28.0150 -14.6767 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6009 28.5954 -15.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2694 29.1751 -15.9369 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4217 29.5438 -16.5581 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2749 29.6678 -16.4298 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7939 29.2408 -15.4862 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.2191 28.4382 -14.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8876 28.4148 -13.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5678 29.4404 -13.7729 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8058 27.8545 -12.2929 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.4857 27.0506 -11.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7626 26.4407 -11.3696 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5971 24.8790 -10.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3998 24.3735 -10.1996 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4976 23.2984 -9.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7787 23.2835 -9.4390 F 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3242 22.6371 -9.4641 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.3365 23.0399 -9.6127 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5906 24.1764 -10.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 6 31 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 25 1 0 0 0 0 + 9 23 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 20 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 19 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 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101.9059 23.2406 -10.6879 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.5691 22.0833 -10.2111 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.7598 21.9830 -9.4354 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.1125 23.1806 -9.6545 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.4799 24.0271 -10.8463 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3822 24.3365 -10.9667 C 0 0 1 0 0 0 0 0 0 0 0 0 + 100.6029 27.2717 -12.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.5964 27.0701 -11.3672 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8974 28.3921 -12.7530 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1641 28.3387 -13.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6594 28.9679 -14.0069 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2355 27.6203 -12.8037 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.4305 28.9691 -12.4321 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7741 29.4638 -12.6406 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.6002 31.0527 -12.8038 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7846 28.8218 -12.5292 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6929 27.3333 -13.0089 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3633 26.8085 -13.0173 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 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-12.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2671 26.5857 -12.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2635 25.1933 -11.7485 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.0527 24.1920 -12.2571 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7748 23.0263 -11.6715 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8889 23.2868 -10.6198 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2896 22.2602 -9.8105 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.0682 22.6730 -9.2993 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.7120 24.0016 -9.2712 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3863 25.0224 -9.9632 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4486 24.5744 -10.8394 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0516 27.4026 -12.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8837 27.0852 -12.2130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3036 28.5568 -12.9437 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6328 28.5539 -13.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1645 29.5692 -13.3566 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6610 27.5460 -13.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8255 28.5125 -13.9813 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.0707 28.9748 -14.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8859 29.8362 -15.4928 F 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0225 28.4084 -14.2009 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.0711 27.2699 -13.3353 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8733 26.9545 -12.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 5 1 0 0 0 0 + 7 8 2 0 0 0 0 + 9 8 1 6 0 0 0 + 9 17 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 12 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 8 1 0 0 0 0 + 20 18 1 0 0 0 0 + 21 20 1 0 0 0 0 + 21 7 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 29 1 0 0 0 0 + 23 6 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 27 2 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 2 0 0 0 0 + 29 4 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 33 0 0 1 0 0 0 0 0999 V2000 + 109.1526 23.6303 -12.9470 N 0 0 0 0 0 1 0 0 0 0 0 0 + 108.2914 24.7368 -12.6549 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.2763 24.8968 -13.0850 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2732 25.8754 -12.9982 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0198 25.6620 -12.7670 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2424 26.8025 -12.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8595 26.8836 -12.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1070 26.1106 -11.7299 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4737 24.8407 -11.1394 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.6873 24.4422 -10.6154 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6491 22.9412 -10.8134 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5131 22.8722 -10.1128 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.0398 21.7153 -9.4598 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.7467 21.7910 -9.1072 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.0744 22.9967 -9.0433 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6923 24.1928 -9.5634 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.7582 24.0192 -10.4112 C 0 0 1 0 0 3 0 0 0 0 0 0 + 100.7019 26.6412 -11.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.6728 26.1543 -11.4817 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6902 27.8043 -12.5342 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.9094 27.9331 -12.9537 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1707 28.6977 -13.8663 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0922 27.7198 -13.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0154 29.1570 -13.1895 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1495 29.9231 -13.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8253 31.2727 -14.7877 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3142 29.4623 -13.2832 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5021 28.1215 -13.0297 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3649 27.2177 -13.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 9 8 1 1 0 0 0 + 9 10 1 0 0 0 0 + 9 17 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 6 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 12 1 0 0 0 0 + 17 16 1 1 0 0 0 + 18 8 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 18 1 0 0 0 0 + 21 20 1 0 0 0 0 + 21 7 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 6 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 27 2 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 28 1 0 0 0 0 + 29 23 1 0 0 0 0 + 29 28 2 0 0 0 0 + 29 4 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 34 0 0 1 0 0 0 0 0999 V2000 + 99.9029 27.8186 -12.3060 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0766 27.7158 -12.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7008 28.6403 -12.8684 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9862 28.2011 -12.9631 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8498 28.8878 -13.3375 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0733 26.8828 -12.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2541 26.1779 -12.1073 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.6145 25.6315 -10.7761 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8187 25.2630 -10.7622 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2631 25.2429 -9.5166 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7873 24.4579 -8.8569 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.0043 23.9838 -8.9626 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.5824 23.1030 -8.1665 O 0 0 0 0 0 1 0 0 0 0 0 0 + 106.3643 25.4440 -11.9594 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5538 25.0666 -12.3589 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.9859 25.2920 -13.6826 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.2168 26.2257 -14.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7178 25.8315 -15.3614 F 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9053 26.8977 -13.7452 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.5014 26.2702 -12.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9017 26.5490 -12.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3843 25.3572 -11.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9558 24.1772 -11.3808 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3789 23.2904 -10.6428 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2803 23.6710 -10.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.3689 22.8894 -9.7200 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.2823 23.1698 -9.7764 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.2425 24.2956 -10.3359 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.2649 25.1098 -11.0145 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2579 24.8853 -11.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 21 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 21 2 0 0 0 0 + 7 6 1 1 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 2 0 0 0 0 + 12 13 1 0 0 0 0 + 14 9 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 19 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 7 1 0 0 0 0 + 20 14 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 22 30 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 27 26 2 0 0 0 0 + 28 27 1 0 0 0 0 + 29 28 2 0 0 0 0 + 30 29 1 0 0 0 0 + 30 25 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 33 0 0 1 0 0 0 0 0999 V2000 + 102.1765 29.5080 -13.7660 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0310 28.5215 -13.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8291 28.1254 -12.5975 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.9821 26.9801 -12.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0439 26.3030 -11.7765 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4589 26.5918 -12.0417 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.0520 25.5526 -11.2351 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.2697 25.4842 -10.6267 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5043 24.2335 -10.1486 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7614 23.6981 -9.5953 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3568 23.1550 -9.1569 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5164 22.4693 -9.1236 O 0 0 0 0 0 1 0 0 0 0 0 0 + 103.3255 23.5463 -10.1990 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.8845 22.2305 -9.9053 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5948 22.0081 -9.6933 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8515 22.9634 -9.7065 C 0 0 1 0 0 3 0 0 0 0 0 0 + 99.5754 23.0038 -9.0589 F 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2141 24.4035 -9.9596 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.4481 24.5248 -10.5860 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.0762 27.4778 -12.7504 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.3746 27.4617 -13.2674 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.9961 26.3320 -13.7165 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3646 26.7180 -13.9389 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4359 28.0631 -13.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6121 28.8353 -14.1471 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.3687 30.1787 -14.3185 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3273 30.6394 -14.0768 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.1680 29.8586 -13.6536 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.1885 28.4860 -13.6784 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 1 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 1 0 0 0 + 7 19 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 9 1 0 0 0 0 + 13 14 1 1 0 0 0 + 14 15 2 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 1 1 0 0 0 + 18 16 1 0 0 0 0 + 19 13 1 0 0 0 0 + 19 18 1 1 0 0 0 + 20 2 1 6 0 0 0 + 20 6 1 0 0 0 0 + 21 22 1 6 0 0 0 + 21 20 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 29 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 25 1 0 0 0 0 + 26 27 2 0 0 0 0 + 27 28 1 0 0 0 0 + 29 28 2 0 0 0 0 + 29 21 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 33 0 0 1 0 0 0 0 0999 V2000 + 99.4855 26.2272 -12.0227 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5471 26.7626 -12.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7067 27.9760 -12.5611 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.9719 28.0302 -12.8413 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4653 28.8874 -13.2790 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7455 26.8638 -12.3074 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.2270 26.7518 -12.0222 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.9472 26.1282 -10.8296 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2739 26.0877 -11.1566 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5002 25.4575 -10.4121 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6875 24.5557 -10.2825 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.7853 24.3287 -9.2187 O 0 0 0 0 0 1 0 0 0 0 0 0 + 106.3855 26.8154 -12.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.4992 27.2973 -12.8810 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.2450 28.4757 -13.6177 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2928 29.0689 -13.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7751 30.1956 -15.1061 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0971 28.4610 -13.2618 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.1097 27.3532 -12.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8222 26.0607 -11.9815 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.0168 24.6833 -11.6114 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.8374 23.8112 -12.0033 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5374 22.7293 -11.6265 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8867 22.8765 -10.4572 C 0 0 2 0 0 3 0 0 0 0 0 0 + 101.2775 22.0599 -9.4737 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.2232 22.7567 -8.7091 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.9893 23.9343 -8.5876 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.6830 24.6948 -9.3874 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3384 24.1905 -10.4538 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 4 1 1 0 0 0 + 6 7 1 0 0 0 0 + 6 20 1 0 0 0 0 + 7 8 1 1 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 9 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 16 18 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 13 1 0 0 0 0 + 19 7 1 0 0 0 0 + 20 2 1 6 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 1 0 0 0 + 21 29 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 29 1 0 0 0 0 + 24 25 1 6 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 28 1 1 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 35 0 0 1 0 0 0 0 0999 V2000 + 109.0230 15.7653 -9.3740 N 0 0 0 0 0 1 0 0 0 0 0 0 + 108.8464 17.4386 -10.1387 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3568 17.8601 -11.6626 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6237 18.6812 -12.5978 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7830 19.8144 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104.5360 29.1525 -14.0423 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7123 29.5766 -14.7008 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.4161 29.5951 -14.2390 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9885 25.0131 -10.0124 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7448 22.8358 -10.6777 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9259 22.4535 -11.4141 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5177 19.0171 -10.4419 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1502 17.7684 -10.7541 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 31 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 30 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 12 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 16 27 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 19 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 17 2 0 0 0 0 + 23 21 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 20 1 0 0 0 0 + 27 13 1 0 0 0 0 + 28 10 2 0 0 0 0 + 29 7 2 0 0 0 0 + 29 28 1 0 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0 0 0 0 0 0 0 0 0 0 0 0 + 106.8890 29.0449 -14.3068 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.9982 29.6533 -13.5718 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1418 30.5376 -14.3522 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.1362 31.0391 -15.7552 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0552 30.8818 -15.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.4597 29.7857 -15.0906 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.6148 31.7513 -16.3399 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2721 32.5234 -17.4213 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4419 32.1947 -17.5371 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5421 31.6947 -16.7567 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.9979 26.8672 -13.1502 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1326 25.4941 -11.7641 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8351 25.3485 -11.5226 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5656 23.2386 -9.4050 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 4 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 31 2 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 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0 0 + 2 29 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 29 1 1 0 0 0 + 4 28 1 1 0 0 0 + 5 27 1 1 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 5 1 0 0 0 0 + 6 27 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 26 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 25 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 25 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 16 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 15 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 19 1 0 0 0 0 + 28 3 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 34 0 0 1 0 0 0 0 0999 V2000 + 106.0071 17.2715 -13.8906 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1242 17.8504 -13.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6691 18.5790 -12.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8583 17.6609 -11.9801 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5356 17.8809 -10.5294 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5366 19.1124 -10.6853 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8948 20.1294 -11.5367 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.5599 21.4704 -10.8988 C 0 0 1 0 0 3 0 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1 0 0 3 0 0 0 0 0 0 + 98.7380 19.3869 -8.2002 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.9053 20.6003 -8.7359 C 0 0 0 0 0 2 0 0 0 0 0 0 + 98.4737 19.6379 -9.1370 F 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2340 20.8097 -9.1919 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6678 20.9571 -9.3583 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0699 21.9326 -9.7506 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2515 21.3543 -9.8050 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8157 21.9014 -11.0342 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1014 23.1576 -11.2474 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.7091 23.2531 -12.3652 C 0 0 0 0 0 15 0 0 0 0 0 0 + 99.4764 24.2071 -10.4855 S 0 0 0 0 0 15 0 0 0 0 0 0 + 100.2947 26.0030 -10.8738 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.5467 25.9458 -11.2058 N 0 0 0 0 0 1 0 0 0 0 0 0 + 102.8016 26.7409 -11.5502 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0767 27.1701 -11.9231 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.8143 27.7655 -12.7653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9715 28.8425 -12.9892 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5968 29.5132 -13.9036 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9397 29.1427 -14.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4502 28.3446 -13.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0508 27.5029 -13.1829 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5784 28.3588 -14.5128 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4439 29.3196 -15.2878 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4779 29.8387 -15.2776 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0105 26.4242 -11.5567 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0741 23.7259 -10.8133 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7741 22.9643 -9.9084 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.9497 20.4425 -8.5649 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2 3 1 1 0 0 0 + 3 1 1 0 0 0 0 + 4 30 1 0 0 0 0 + 4 2 1 0 0 0 0 + 5 3 1 0 0 0 0 + 7 6 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 28 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 27 1 6 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 22 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 18 2 0 0 0 0 + 24 22 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 21 1 0 0 0 0 + 27 14 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 8 1 0 0 0 0 + 30 6 1 6 0 0 0 + 30 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 29 0 0 1 0 0 0 0 0999 V2000 + 99.7904 18.8188 -8.3255 C 0 0 0 0 0 1 0 0 0 0 0 0 + 99.8615 19.5176 -8.7596 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2594 20.7685 -9.2327 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.6158 22.1297 -9.8090 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3070 23.1469 -10.3199 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6584 22.8649 -10.2195 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.6798 23.7788 -10.5255 C 0 0 2 0 0 3 0 0 0 0 0 0 + 101.9602 25.2064 -10.4067 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4690 25.7067 -10.2430 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6541 24.6214 -11.2335 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8053 24.9572 -12.1771 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2482 24.2509 -11.9992 S 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7633 25.6895 -13.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3830 25.9793 -14.0741 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6533 27.3851 -14.6487 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8891 27.5172 -14.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7716 28.4780 -14.5416 C 0 0 0 0 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0 0 + 24 9 1 0 0 0 0 + 25 7 1 0 0 0 0 + 26 27 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 104.1372 17.6611 -8.8089 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5027 18.0758 -7.6642 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7183 18.3068 -7.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8756 18.0261 -7.6171 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2785 17.1257 -6.7317 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.6701 17.2451 -6.3247 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.5047 17.9946 -7.0226 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.0531 18.7887 -8.0438 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.7621 18.7645 -8.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4848 19.7307 -9.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7337 20.8782 -9.1415 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.2493 21.5012 -10.3524 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0188 21.3245 -11.4961 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.9721 22.2090 -12.7388 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8568 23.4253 -13.0629 S 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3618 24.4162 -12.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2955 23.7914 -12.6216 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4032 24.7121 -12.6124 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9960 25.8316 -12.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2475 27.0198 -12.6563 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0764 28.0571 -12.6958 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7736 29.1337 -13.1509 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.4391 29.4158 -13.0628 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.6477 28.6025 -12.4722 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.8909 27.3087 -12.3293 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.2513 25.6646 -12.7280 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5669 20.2006 -11.8436 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8994 19.4766 -10.6644 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 4 1 0 0 0 0 + 2 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 4 2 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 6 0 0 0 + 13 12 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 19 1 0 0 0 0 + 20 25 1 0 0 0 0 + 21 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0 0 + 101.6553 25.2147 -10.5291 C 0 0 2 0 0 0 0 0 0 0 0 0 + 100.7391 24.1457 -9.6058 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.8422 22.3726 -9.0346 N 0 0 0 0 0 15 0 0 0 0 0 0 + 101.2645 22.5113 -9.9081 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0766 22.0488 -9.9997 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3638 20.5227 -9.3869 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.5812 19.6753 -9.2081 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.7961 19.8676 -9.5048 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1393 20.7730 -10.3435 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3878 21.7076 -10.4292 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0758 19.6115 -10.5335 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4031 18.7423 -9.7937 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.3741 18.6209 -9.4242 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.2729 19.0922 -9.1416 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7904 23.7867 -10.3350 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1264 25.8739 -11.9872 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3890 26.0190 -12.4282 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2423 28.5977 -13.7554 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 4 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 32 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 6 0 0 0 + 9 31 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 30 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 13 1 1 0 0 0 + 15 29 1 0 0 0 0 + 15 16 1 0 0 0 0 + 19 18 2 0 0 0 0 + 21 28 1 0 0 0 0 + 22 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 24 23 1 0 0 0 0 + 24 19 1 0 0 0 0 + 25 23 1 0 0 0 0 + 25 26 1 0 0 0 0 + 27 28 1 0 0 0 0 + 29 16 1 0 0 0 0 + 31 30 1 0 0 0 0 + 32 8 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 30 0 0 0 0 0 0 0 0999 V2000 + 97.2764 21.1398 -7.1043 N 0 0 0 0 0 0 0 0 0 0 0 0 + 97.8400 21.8294 -7.8419 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.7222 22.5460 -8.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.6181 23.7959 -9.0235 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.5610 24.4735 -9.9060 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8256 23.9713 -10.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9317 24.6568 -10.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7653 25.7596 -11.1420 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6359 26.2565 -12.0485 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9658 26.0089 -12.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0074 26.3675 -13.0545 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3410 26.6471 -14.0235 S 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5995 27.7135 -14.5671 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3895 27.2172 -14.5308 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.3209 28.0165 -15.0841 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6116 29.0172 -15.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.1699 30.0626 -16.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.4911 30.5711 -16.5529 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.8215 31.8665 -17.3172 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.0407 32.1930 -18.2401 N 0 0 0 0 0 2 0 0 0 0 0 0 + 108.2279 31.4438 -18.1376 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7181 30.5630 -17.0926 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.6678 28.7769 -15.3372 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0764 24.9968 -11.3834 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1300 24.2822 -10.6485 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7551 22.6604 -10.0445 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.6504 21.9172 -9.5212 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 3 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 26 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 25 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 10 24 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 12 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 23 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 17 2 0 0 0 0 + 23 13 1 0 0 0 0 + 24 25 2 0 0 0 0 + 26 27 1 0 0 0 0 + 27 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 35 0 0 1 0 0 0 0 0999 V2000 + 111.2377 18.1484 -7.7872 C 0 0 0 0 0 1 0 0 0 0 0 0 + 111.2403 18.1523 -8.5842 O 0 0 0 0 0 0 0 0 0 0 0 0 + 110.5168 19.3733 -9.2366 C 0 0 1 0 0 3 0 0 0 0 0 0 + 110.0249 20.6056 -8.9005 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.1527 21.3197 -9.7395 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.5742 20.5497 -10.5552 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.1290 20.7157 -11.0514 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.2978 21.8870 -10.8291 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.8564 21.7985 -10.7860 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4419 20.6878 -9.9365 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.4998 20.7707 -8.9353 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0434 20.7569 -8.8330 S 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4062 22.4431 -9.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3818 22.8478 -8.8705 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2668 24.0557 -9.2893 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1622 24.2797 -10.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3724 25.3762 -11.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4312 26.2203 -11.2960 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6145 27.3575 -11.9271 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6991 27.5901 -12.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6886 26.8152 -12.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4355 25.6522 -11.8004 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7395 27.0039 -13.2223 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8142 28.3429 -13.8848 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0373 28.7962 -14.0831 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.8714 28.7877 -13.2400 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0403 23.4519 -9.8709 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9222 19.5286 -10.4179 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2862 19.4987 -11.1722 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.4153 19.7773 -11.2335 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.3714 19.1134 -10.4097 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 6 0 0 0 + 5 4 1 0 0 0 0 + 6 30 1 6 0 0 0 + 6 5 1 0 0 0 0 + 7 29 1 1 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 6 0 0 0 + 11 12 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 12 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 27 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 21 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 17 2 0 0 0 0 + 23 21 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 20 1 0 0 0 0 + 27 13 1 0 0 0 0 + 28 10 1 0 0 0 0 + 29 28 2 0 0 0 0 + 30 31 1 0 0 0 0 + 31 3 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 32 33 0 0 1 0 0 0 0 0999 V2000 + 105.0186 19.4475 -11.4394 O 0 0 0 0 0 1 0 0 0 0 0 0 + 104.9032 19.2836 -10.6643 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5177 18.5542 -10.9197 O 0 0 0 0 0 1 0 0 0 0 0 0 + 104.7356 19.7870 -9.3915 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.4631 18.7115 -8.5695 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0481 18.4112 -7.5047 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9390 19.7239 -7.3413 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.1821 21.0660 -8.2441 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.8831 21.0745 -9.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2442 22.2782 -9.8448 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.3164 22.4417 -10.6717 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5793 23.4035 -11.5769 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4460 24.6856 -11.0488 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.6818 25.5964 -11.8249 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6122 25.9436 -12.8262 S 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2256 27.4669 -13.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6000 27.7301 -13.3093 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.4693 29.0856 -14.1108 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2790 29.2585 -14.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8209 30.3267 -16.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1858 30.4455 -16.4006 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0130 31.4249 -17.5201 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.8013 32.4333 -18.1011 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9557 32.1654 -17.8567 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3682 31.2015 -16.7789 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2430 32.7470 -18.6136 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1537 33.7526 -19.0636 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.2236 33.8158 -19.4438 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1340 33.2776 -18.9526 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7739 28.5015 -14.4270 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1409 24.6309 -10.1889 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.6187 23.4548 -9.6199 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 5 1 1 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 32 1 0 0 0 0 + 10 9 1 1 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 6 0 0 0 + 13 31 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 15 1 0 0 0 0 + 19 30 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 20 2 0 0 0 0 + 26 24 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 27 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 23 1 0 0 0 0 + 30 16 1 0 0 0 0 + 31 32 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 35 0 0 0 0 0 0 0 0999 V2000 + 109.6788 26.5251 -16.1435 O 0 0 0 0 0 0 0 0 0 0 0 0 + 110.5103 26.5594 -15.7349 N 0 0 0 0 0 0 0 0 0 0 0 0 + 111.4983 26.8396 -16.4931 O 0 0 0 0 0 0 0 0 0 0 0 0 + 110.7821 26.2613 -14.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 + 112.1087 26.0193 -13.9629 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.3026 25.7996 -12.6334 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.2315 25.2437 -12.0204 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.9319 25.4036 -12.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.8517 24.7420 -11.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.0401 23.7684 -10.7245 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9674 22.6563 -10.6391 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7323 23.1561 -10.7303 C 0 0 0 0 0 0 0 0 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-8.0159 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5153 21.9932 -8.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8022 22.9122 -8.8331 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7984 23.2626 -7.9856 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.2931 23.3810 -8.5178 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.4378 23.7871 -9.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5975 24.4790 -10.2049 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4272 24.3346 -11.4161 S 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7897 25.3446 -12.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0415 25.3781 -14.0287 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4911 26.4689 -14.3735 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6440 26.9003 -13.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4984 27.8821 -13.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7239 28.9318 -14.4276 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6652 29.6926 -14.7675 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4225 29.6306 -14.2726 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3431 28.8163 -13.3708 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3655 27.9503 -13.0448 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.7086 26.1920 -12.4895 O 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 0 + 107.2170 25.3000 -12.6919 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1093 24.7129 -12.1440 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2988 23.4689 -11.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5198 22.9365 -10.6169 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4255 22.4459 -10.0512 S 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1019 23.5341 -10.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1195 23.4425 -9.7710 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3539 24.3539 -10.1104 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7772 25.0886 -10.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2987 26.3166 -11.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9340 27.1840 -12.1329 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5067 28.4788 -12.7214 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3906 28.8891 -12.6461 N 0 0 0 0 0 0 0 0 0 0 0 0 + 99.7271 28.0478 -11.9540 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.0590 26.6658 -11.4314 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8799 24.5998 -11.0680 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.4457 22.7764 -11.7982 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.4582 23.4047 -12.3021 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.5551 26.5776 -13.7618 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.5235 26.8709 -14.6580 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 25 1 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 23 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 20 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 18 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 14 1 0 0 0 0 + 21 11 1 0 0 0 0 + 22 8 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 4 2 0 0 0 0 + 25 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 34 0 0 1 0 0 0 0 0999 V2000 + 117.0230 21.1093 -9.4624 C 0 0 0 0 0 1 0 0 0 0 0 0 + 116.3486 21.2690 -9.4627 O 0 0 0 0 0 0 0 0 0 0 0 0 + 115.7064 22.2247 -10.1569 C 0 0 2 0 0 3 0 0 0 0 0 0 + 115.2229 23.1743 -9.8907 C 0 0 0 0 0 2 0 0 0 0 0 0 + 113.8584 23.3797 -10.2257 C 0 0 0 0 0 3 0 0 0 0 0 0 + 112.9914 22.8860 -10.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 111.5779 23.0399 -10.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.8013 21.8355 -10.6337 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.5349 21.9779 -10.4837 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.9955 22.9907 -11.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5587 22.9778 -10.8367 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7248 24.1646 -11.2989 S 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2538 24.0460 -10.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7972 23.2170 -10.2906 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3327 23.6557 -10.2744 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1872 24.4631 -10.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1925 25.5135 -11.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3277 26.7326 -11.4540 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4839 27.9141 -11.9299 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4669 27.7648 -12.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3390 26.6108 -11.8576 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1809 25.4817 -11.5564 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.2450 26.7296 -11.6459 O 0 0 0 0 0 0 0 0 0 0 0 0 + 98.9217 28.3721 -12.0895 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.4811 28.7916 -12.4681 O 0 0 0 0 0 0 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+ 101.3733 23.9546 -9.9679 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4566 22.5901 -9.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2778 22.0013 -9.0787 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2520 20.7843 -8.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.3967 20.1553 -7.7180 F 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5042 20.0904 -8.3380 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6613 20.6621 -8.8215 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6780 21.9054 -9.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9711 22.5209 -9.6534 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9912 21.7741 -10.0398 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1906 22.2366 -10.6925 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4307 23.6648 -10.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6893 24.2951 -11.2207 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6524 24.1372 -13.0370 S 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6334 25.5091 -13.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0294 26.4022 -13.6951 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0621 27.2795 -13.8936 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0738 27.0419 -13.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7683 27.7310 -13.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5635 28.8150 -13.7776 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3386 29.3085 -13.8137 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2867 28.9315 -13.0522 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4532 27.9412 -12.5041 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7823 27.3512 -12.5055 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.2204 25.8064 -13.2971 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5150 24.3940 -10.2957 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.3080 23.8299 -9.7199 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 3 0 0 0 0 + 2 3 1 0 0 0 0 + 3 9 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 7 1 0 0 0 0 + 5 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 13 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 27 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 26 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 25 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 21 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 24 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 16 1 0 0 0 0 + 27 28 2 0 0 0 0 + 28 10 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 25 0 0 0 0 0 0 0 0999 V2000 + 106.7296 29.7065 -14.1396 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.7509 28.7678 -13.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0828 27.7272 -13.0488 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4536 29.2382 -13.6937 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2979 28.6203 -13.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3297 27.3864 -12.6654 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1492 26.7772 -12.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1580 25.5265 -11.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1733 24.8767 -10.9281 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7664 23.7878 -10.3199 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0005 23.8097 -10.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1322 22.5980 -10.2687 S 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1390 21.5190 -9.3667 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6567 20.1151 -9.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6252 19.6117 -8.8502 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6282 18.3634 -8.3228 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.2850 17.6204 -8.6158 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8411 17.8481 -9.7972 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4328 19.1548 -9.6476 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3782 24.9146 -11.4049 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9467 27.4860 -12.3335 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9958 28.7190 -12.9215 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1437 29.2606 -13.5171 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 4 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 20 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 14 2 0 0 0 0 + 20 11 1 0 0 0 0 + 21 7 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 5 2 0 0 0 0 + 23 22 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 33 36 0 0 1 0 0 0 0 0999 V2000 + 107.5063 17.4259 -5.4453 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.3588 16.9376 -6.4459 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2534 18.1062 -7.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6456 17.6359 -7.9135 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2398 18.3897 -9.0614 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0163 19.7344 -8.7779 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.9291 20.3574 -9.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6359 19.6054 -9.3720 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3972 20.0233 -9.3392 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2322 21.2808 -9.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8289 21.6610 -9.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8379 22.2555 -9.2875 S 0 0 0 0 0 3 0 0 0 0 0 0 + 100.1246 24.0624 -9.9445 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.4346 24.6886 -10.3041 N 0 0 0 0 0 2 0 0 0 0 0 0 + 99.9287 25.6998 -10.9098 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8920 25.5765 -11.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8167 26.4139 -11.9605 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0973 26.2344 -12.0391 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0275 27.0581 -12.8170 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4846 28.0326 -13.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2687 28.2812 -13.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4850 27.5143 -12.4853 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8983 29.2995 -13.9728 O 0 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100.6797 29.2417 -12.9817 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0642 23.7552 -10.8772 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5969 22.0028 -10.8026 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.7454 22.8618 -10.5752 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 2 0 0 0 0 + 4 2 1 6 0 0 0 + 4 9 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 1 0 0 0 + 9 8 1 0 0 0 0 + 10 31 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 6 0 0 0 + 14 15 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 20 2 0 0 0 0 + 26 24 1 0 0 0 0 + 27 26 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 23 1 0 0 0 0 + 29 19 1 0 0 0 0 + 29 16 1 0 0 0 0 + 30 13 1 0 0 0 0 + 30 31 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 27 0 0 0 0 0 0 0 0999 V2000 + 106.6903 30.5243 -14.7316 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.8210 29.5274 -13.9852 C 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 3 0 0 0 0 0 0 + 102.0713 24.8491 -11.4021 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4557 27.3565 -12.3716 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2780 28.6102 -12.8684 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2619 29.3913 -13.5165 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 23 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 22 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 21 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 21 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 3 0 0 0 0 + 22 11 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 5 2 0 0 0 0 + 25 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 34 0 0 1 0 0 0 0 0999 V2000 + 106.9520 29.4320 -13.9067 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.4999 29.3199 -14.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9358 30.0357 -15.0206 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9344 28.3331 -13.4060 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6198 28.0888 -13.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2765 26.9427 -12.5413 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9748 26.7780 -12.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5836 25.6300 -11.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5160 25.4793 -10.5256 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6801 24.3904 -9.7871 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8725 23.9218 -10.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5359 22.4118 -9.5535 S 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9700 22.6284 -9.3871 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1113 22.8184 -10.2228 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.3328 23.9496 -11.1441 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6494 24.2969 -11.3070 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.6803 23.3845 -11.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.0782 23.8217 -10.9054 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.8515 23.0371 -9.9839 C 0 0 0 0 0 3 0 0 0 0 0 0 + 111.1160 23.1063 -9.7958 C 0 0 0 0 0 3 0 0 0 0 0 0 + 111.6899 24.2401 -10.2111 C 0 0 0 0 0 3 0 0 0 0 0 0 + 111.0322 25.2004 -11.0093 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.6525 24.9590 -11.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.9736 25.9559 -12.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.4780 26.8289 -12.6523 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2165 22.0111 -11.0370 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9468 21.7108 -10.4082 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.4927 24.7091 -11.0052 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0394 27.7210 -12.3691 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4596 28.8023 -13.1243 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7187 28.9556 -13.5691 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 4 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 28 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 13 1 6 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 26 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 23 18 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 3 0 0 0 0 + 26 27 1 0 0 0 0 + 27 14 1 0 0 0 0 + 28 11 1 0 0 0 0 + 29 7 1 0 0 0 0 + 30 29 2 0 0 0 0 + 31 5 2 0 0 0 0 + 31 30 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 32 36 0 0 1 0 0 0 0 0999 V2000 + 111.5451 19.1784 -7.0133 C 0 0 0 0 0 1 0 0 0 0 0 0 + 110.7310 18.4807 -7.6680 O 0 0 0 0 0 0 0 0 0 0 0 0 + 110.0619 19.4829 -8.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.5001 18.8140 -9.3692 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.6997 19.5082 -10.1586 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.1337 20.8418 -9.5124 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.8395 21.0404 -10.0725 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.9910 19.7322 -10.3756 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7101 19.6376 -9.8996 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0859 20.9247 -9.7979 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.4918 20.7538 -9.5369 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3806 20.8973 -9.2839 S 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9946 22.6648 -9.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0895 23.3182 -8.9397 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0406 24.5192 -9.5046 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9188 24.5639 -10.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2899 25.6578 -11.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3061 25.6211 -12.2206 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8557 26.8649 -12.7633 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0720 27.8429 -12.8694 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9231 27.7634 -12.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5217 26.7506 -11.5463 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4110 28.9495 -12.4929 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3581 29.5268 -13.4766 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3900 28.9281 -13.6845 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5443 23.4443 -10.4456 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7136 22.1363 -10.1191 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.0590 22.2066 -10.1353 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.8972 21.6813 -9.0012 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.8605 22.9842 -9.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.8132 24.2040 -9.4819 N 0 0 0 0 0 0 0 0 0 0 0 0 + 109.8870 21.0207 -8.2682 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 32 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 6 0 0 0 + 6 29 1 0 0 0 0 + 7 8 1 1 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 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0 0 0 0 0 0 + 105.2672 27.8251 -13.1670 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.1785 28.5324 -13.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1608 29.7228 -14.0624 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4323 30.1739 -14.5987 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6039 30.7435 -15.2450 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8846 31.0887 -15.8089 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.9998 28.0121 -12.9482 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7522 28.5959 -12.8968 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9552 27.7733 -12.2918 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6182 26.6475 -11.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9935 25.6749 -11.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3814 25.0105 -10.4936 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9297 26.7902 -12.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1055 26.1531 -12.1080 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6871 23.6890 -12.4803 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.0523 22.6245 -11.6844 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.0742 22.0229 -10.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2882 20.6855 -10.4233 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 4 1 0 0 0 0 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108.2530 23.5655 -12.9579 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.4874 24.1788 -12.7040 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.5217 25.3998 -11.7375 N 0 0 0 0 0 2 0 0 0 0 0 0 + 108.3307 25.3723 -11.1777 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0274 26.8084 -12.8415 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6913 27.2161 -13.1315 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1529 26.8715 -12.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8128 25.8527 -11.3237 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5465 25.9858 -11.1169 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.0449 27.0518 -11.7897 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0700 27.6751 -12.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0451 28.8413 -12.9948 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 20 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 15 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 8 1 6 0 0 0 + 7 12 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 7 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 4 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 15 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 19 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 20 24 0 0 1 0 0 0 0 0999 V2000 + 102.5734 29.3912 -13.5496 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6423 28.6489 -13.3825 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5741 27.3979 -12.8889 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.6453 26.5379 -13.0416 N 0 0 2 0 0 0 0 0 0 0 0 0 + 104.6577 25.4361 -12.1540 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9023 25.4366 -11.3673 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1652 25.3475 -12.3591 C 0 0 2 0 0 0 0 0 0 0 0 0 + 107.3666 23.8597 -12.4883 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.8357 23.7819 -12.7378 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.7132 24.2779 -11.8140 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.1412 25.2339 -11.0379 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.3127 25.7286 -12.4363 N 0 0 2 0 0 0 0 0 0 0 0 0 + 107.0506 26.4786 -13.2012 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.8146 27.1802 -13.3734 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3238 26.9810 -12.3932 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.8916 25.8973 -11.7150 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6312 26.1001 -11.5188 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2393 27.2945 -12.0124 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3016 27.9010 -12.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3600 29.1208 -13.0627 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 1 20 1 0 0 0 0 + 3 2 1 6 0 0 0 + 3 15 1 0 0 0 0 + 4 14 1 1 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 8 1 6 0 0 0 + 7 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 7 1 0 0 0 0 + 12 11 1 1 0 0 0 + 13 14 1 1 0 0 0 + 13 12 1 0 0 0 0 + 13 7 1 0 0 0 0 + 15 19 1 1 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 19 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 26 30 0 0 1 0 0 0 0 0999 V2000 + 107.8850 21.9843 -7.9676 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.7127 22.0499 -8.7983 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3554 23.0028 -9.5826 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.9436 22.7414 -9.9319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1104 23.7828 -10.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6189 24.7478 -11.4836 N 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 2 0 0 0 0 0 0 + 105.8303 21.0107 -8.8417 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 20 2 0 0 0 0 + 5 19 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 7 18 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 12 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 17 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 17 16 2 0 0 0 0 + 17 8 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 26 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 24 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 25 1 0 0 0 0 + 26 2 1 0 0 0 0 + 26 25 1 1 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 28 0 0 1 0 0 0 0 0999 V2000 + 106.8329 20.7462 -12.1170 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.0823 22.0786 -12.0847 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1932 22.9537 -12.0584 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7797 24.0548 -12.2994 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.1240 25.2781 -12.5181 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.6936 26.3713 -13.1112 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5230 27.2626 -14.0527 S 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3298 26.5535 -13.0161 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.9674 27.2025 -12.8495 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4810 28.4015 -13.2818 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2554 28.5671 -12.8748 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8557 27.5069 -12.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.6847 27.2009 -11.5646 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.5675 25.9516 -10.9741 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4983 25.0573 -11.0177 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7165 25.3695 -11.5455 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8964 26.6196 -12.1611 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.7408 25.4753 -12.3680 N 0 0 0 0 0 2 0 0 0 0 0 0 + 108.1941 23.8577 -12.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.1917 24.4287 -12.0518 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.3429 23.6851 -11.6599 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.4450 22.3758 -11.7668 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.3399 21.7860 -12.2874 N 0 0 0 0 0 2 0 0 0 0 0 0 + 108.3183 22.5906 -12.0369 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 24 1 0 0 0 0 + 4 19 1 0 0 0 0 + 4 3 1 1 0 0 0 + 5 6 1 6 0 0 0 + 5 18 1 0 0 0 0 + 5 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 1 0 0 0 + 8 18 1 0 0 0 0 + 9 17 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 12 1 0 0 0 0 + 17 16 1 6 0 0 0 + 19 20 2 0 0 0 0 + 19 24 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 6 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 29 0 0 1 0 0 0 0 0999 V2000 + 110.3572 24.4713 -9.0196 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.2734 23.8907 -9.6179 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.1863 24.5473 -10.0058 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6128 23.8269 -10.9516 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.2613 24.1879 -11.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8046 25.3751 -11.7440 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5166 25.4455 -12.0920 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.8378 26.6380 -12.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5003 27.7400 -12.8988 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5550 28.6323 -13.3227 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3232 28.2721 -12.9484 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1934 29.0044 -13.0191 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1065 28.3460 -12.4305 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.1110 27.1042 -11.9232 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3033 26.4029 -11.9591 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4599 26.9785 -12.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8053 24.2062 -11.8395 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0685 22.9599 -11.9881 S 0 0 0 0 0 0 0 0 0 0 0 0 + 108.4040 22.6865 -11.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0609 21.3911 -11.8365 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.9070 20.2980 -11.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.4314 19.0292 -11.8196 F 0 0 0 0 0 0 0 0 0 0 0 0 + 110.0245 20.4969 -10.8835 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.2253 21.6823 -9.9946 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.3458 22.7197 -10.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 3 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 1 1 0 0 0 + 7 17 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 16 2 0 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C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.6512 26.2346 -13.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.0125 26.3291 -14.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.9718 26.2775 -14.4655 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.4231 24.8871 -13.1609 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8568 25.0936 -10.8761 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5804 25.3157 -11.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1161 26.5592 -11.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8654 27.3386 -12.4333 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4264 28.4574 -13.2332 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2726 28.8909 -13.1286 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4401 28.1079 -12.3285 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7698 26.8816 -11.8423 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6829 24.4932 -10.6781 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0406 23.1977 -10.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2431 22.3918 -9.7950 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 6 1 6 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 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24.8920 -10.9049 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4759 25.2235 -11.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0997 26.4490 -11.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9775 27.1281 -12.5594 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6614 28.3417 -13.2289 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4985 28.8849 -13.1728 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5865 28.1890 -12.3973 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8325 26.9635 -11.7899 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5394 24.5234 -10.4982 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8813 23.2922 -9.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0569 22.6190 -9.3024 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2074 22.9506 -9.8453 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5561 21.6386 -9.3601 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.8364 25.8761 -13.7512 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 3 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 9 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 23 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 13 20 2 0 0 0 0 + 14 19 1 0 0 0 0 + 14 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0 0 0 3 0 0 0 0 0 0 + 103.5098 24.7186 -10.8515 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2564 25.2299 -11.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0957 26.4932 -11.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8777 27.1050 -11.8932 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8322 28.3468 -12.4507 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8006 28.9631 -13.0963 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9613 28.3644 -13.0143 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0690 27.0563 -12.5450 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.1773 24.6957 -10.5353 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3014 23.4246 -9.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3666 22.9695 -9.2435 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 14 2 0 0 0 0 + 8 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 6 0 0 0 + 12 14 1 0 0 0 0 + 15 3 2 0 0 0 0 + 16 15 1 0 0 0 0 + 16 23 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 0 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0 0 0 0 0 0 + 102.0270 26.3994 -11.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7679 26.8241 -11.6921 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4924 28.0544 -12.2392 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3447 28.7966 -13.0162 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4633 28.3918 -13.0150 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8317 27.2542 -12.2585 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5436 24.4402 -10.3989 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9458 23.2295 -9.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1318 22.5145 -9.2024 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 24 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 6 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 11 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 8 2 0 0 0 0 + 15 3 2 0 0 0 0 + 16 15 1 0 0 0 0 + 16 23 2 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 21 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 17 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 27 0 0 1 0 0 0 0 0999 V2000 + 102.6391 21.5947 -9.1596 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.4707 22.9176 -9.7917 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5521 23.6759 -10.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7647 23.1869 -9.6842 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9094 23.9947 -9.8957 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3183 23.6168 -11.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5286 22.5016 -11.8463 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5377 24.8023 -12.1203 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.8124 24.5651 -13.5014 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1813 25.5430 -14.1056 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2657 26.9448 -13.2112 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5764 27.1687 -12.6122 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.4140 28.3152 -12.9698 F 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4463 26.1903 -11.5113 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4092 24.7750 -10.7719 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1630 25.2625 -11.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0044 26.5198 -11.8343 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7928 27.1411 -11.8834 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7595 28.3651 -12.4554 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6925 28.9658 -13.0592 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8429 28.3569 -13.0326 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9792 27.0818 -12.4607 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0851 24.7047 -10.5683 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2108 23.4304 -9.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2587 22.9610 -9.2933 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 14 1 0 0 0 0 + 8 6 1 6 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 1 0 0 0 + 12 14 1 0 0 0 0 + 15 3 2 0 0 0 0 + 16 15 1 0 0 0 0 + 16 23 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 21 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 17 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 2 1 0 0 0 0 + 24 25 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 27 0 0 0 0 0 0 0 0999 V2000 + 102.9274 21.4909 -9.1914 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.7007 22.8308 -9.7182 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7402 23.6102 -10.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9739 23.1348 -9.9844 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9713 23.7927 -10.7446 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4466 23.8144 -11.6684 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8975 22.9458 -11.8274 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5696 25.2075 -12.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0781 26.1543 -11.6091 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.2565 27.4907 -11.9264 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8138 27.7309 -13.0310 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1669 26.6830 -13.9678 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.0910 25.3738 -13.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7257 24.4974 -13.7660 F 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5194 24.6906 -10.9132 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2360 25.1713 -10.9884 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9860 26.4116 -11.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7696 27.0211 -11.6861 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6669 28.2492 -12.2472 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5632 28.8247 -13.0262 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6932 28.1825 -13.1596 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8812 26.9113 -12.6101 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2187 24.6011 -10.3712 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4366 23.3334 -9.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5204 22.8309 -9.0579 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 24 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 8 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 3 2 0 0 0 0 + 16 15 1 0 0 0 0 + 16 23 2 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 17 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 31 0 0 0 0 0 0 0 0999 V2000 + 103.9556 21.9413 -9.4746 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.4859 23.2470 -10.0203 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2739 24.1907 -10.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5787 24.1590 -10.1009 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2719 25.4010 -9.7735 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9579 25.8377 -10.6726 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.3972 25.4794 -10.1091 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.3222 26.1154 -11.2392 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.7317 25.7873 -10.6921 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.4136 26.1333 -9.4454 N 0 0 0 0 0 1 0 0 0 0 0 0 + 106.3166 22.8634 -10.1379 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9297 22.5946 -10.9792 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.8113 21.5618 -11.4421 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.1681 22.0358 -11.4826 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.1675 21.1038 -11.7068 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.0265 19.7806 -11.6442 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.7436 19.3542 -11.3417 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.6371 20.1426 -11.4453 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7924 25.2222 -11.2453 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4800 25.4132 -11.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0878 26.7011 -11.9691 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9291 27.4364 -12.7440 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4887 28.5869 -13.3905 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3101 29.1196 -13.2611 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4214 28.3202 -12.5083 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7527 27.0624 -11.9255 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6463 24.6576 -10.7012 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1473 23.4875 -9.9433 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4684 22.8574 -9.2383 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 28 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 4 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 16 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 13 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 3 2 0 0 0 0 + 20 19 1 0 0 0 0 + 20 27 2 0 0 0 0 + 21 26 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 24 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 2 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 30 0 0 1 0 0 0 0 0999 V2000 + 103.0986 21.9492 -9.5503 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.9473 23.2440 -10.0429 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9467 23.8747 -10.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1602 23.2601 -10.8778 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1983 23.9407 -11.6034 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8011 24.9252 -11.0914 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8697 26.2535 -11.6780 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9138 27.3612 -11.1499 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.0507 28.4397 -12.0358 N 0 0 0 0 0 1 0 0 0 0 0 0 + 105.3875 21.8624 -10.9480 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1913 21.1427 -10.7543 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1387 19.7021 -10.5102 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.3168 19.0303 -9.4834 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6851 18.0161 -8.6721 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7900 17.4028 -9.4469 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.2700 17.8587 -10.5271 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.0147 19.0148 -11.1341 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7041 24.9953 -11.3759 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4436 25.5277 -11.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2547 26.7786 -12.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9854 27.3981 -12.1174 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9030 28.6117 -12.7934 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9917 29.2141 -13.4993 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1207 28.5824 -13.3970 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3184 27.3879 -12.7767 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4091 24.9897 -10.6744 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6935 23.7761 -9.8852 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8271 23.2338 -9.2517 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 27 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 4 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 1 1 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 17 12 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 3 2 0 0 0 0 + 19 26 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 24 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 20 2 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 26 0 0 1 0 0 0 0 0999 V2000 + 103.5397 22.4123 -8.7128 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.1119 23.4233 -9.6005 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0564 24.1604 -10.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4447 23.9622 -10.0950 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4080 24.4673 -10.9901 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.7530 23.9843 -11.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.6934 24.5644 -10.8449 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0357 22.6501 -11.5973 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.0047 21.8112 -12.1738 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1023 20.4646 -12.4961 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.2887 19.8527 -12.0792 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.3481 20.7002 -12.0274 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.2636 22.1525 -11.8365 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6731 25.0333 -11.2406 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4424 25.5072 -11.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1338 26.6874 -11.9796 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0513 27.1741 -12.8702 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7659 28.2280 -13.6100 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6567 28.9676 -13.4431 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7646 28.4898 -12.6213 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8265 27.2271 -11.9860 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4290 24.9544 -10.4613 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7530 23.7750 -9.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9388 23.3168 -8.8647 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 6 1 6 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 8 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 3 2 0 0 0 0 + 15 22 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 19 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 16 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 2 1 0 0 0 0 + 23 24 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 26 0 0 1 0 0 0 0 0999 V2000 + 103.9621 21.8568 -9.0994 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.4443 23.1206 -9.7162 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2541 24.2215 -9.8024 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4920 24.1418 -9.2686 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2317 25.2039 -9.2158 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3367 25.2015 -10.2626 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.2028 24.2212 -10.1260 O 0 0 0 0 0 1 0 0 0 0 0 0 + 106.8133 25.4575 -11.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3262 24.2745 -12.5512 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9390 24.5373 -13.8055 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9876 25.6964 -14.2687 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3145 26.9050 -13.4328 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.7109 26.7591 -12.1029 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8104 25.3563 -10.3522 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5728 25.3023 -10.9872 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.0981 26.4718 -11.7254 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7541 26.7922 -11.6695 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4237 28.0587 -12.1372 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.2098 28.8288 -12.9428 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3858 28.4686 -12.9828 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7685 27.3770 -12.2009 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.7169 24.3794 -10.5435 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1480 23.1504 -9.9193 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4331 22.3157 -9.6155 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 5 1 0 0 0 0 + 8 6 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 8 1 0 0 0 0 + 14 3 2 0 0 0 0 + 15 16 1 1 0 0 0 + 15 22 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 16 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 2 1 0 0 0 0 + 23 24 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 25 0 0 0 0 0 0 0 0999 V2000 + 102.4766 21.7452 -8.8705 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.3311 23.0177 -9.5788 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4143 23.4973 -10.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6584 22.8721 -10.0503 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8017 23.3057 -10.7840 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9725 22.3849 -10.3454 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9236 22.0775 -11.4727 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.6476 23.2929 -11.9553 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.7729 23.1014 -12.8713 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.2318 21.8071 -12.9376 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.9191 20.6760 -12.1339 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.8691 20.9694 -11.2092 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.3703 24.5615 -10.9915 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1712 25.2506 -11.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0772 26.4320 -11.8899 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8863 27.1305 -11.9843 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0005 28.3180 -12.7339 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0059 28.7366 -13.3600 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1107 28.0039 -13.2817 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1890 26.8892 -12.5268 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0392 24.8437 -10.4507 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1019 23.6262 -9.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2022 23.1899 -8.9526 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 3 2 0 0 0 0 + 14 13 1 0 0 0 0 + 14 21 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 19 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 15 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 2 1 0 0 0 0 + 22 23 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 25 0 0 1 0 0 0 0 0999 V2000 + 103.4983 21.7014 -9.2554 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.1141 22.9605 -9.8667 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0266 23.7054 -10.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3403 23.3475 -10.2805 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2489 23.7489 -11.3058 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9180 24.9374 -10.9814 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4191 25.3299 -12.4738 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.6617 26.2252 -13.1674 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3057 27.4217 -13.6108 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.4355 27.2205 -14.2461 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.1725 26.1101 -13.9322 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.7142 25.2029 -12.9401 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6668 24.7462 -11.1940 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3939 25.2037 -11.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0489 26.4495 -11.8439 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9585 27.1278 -12.5539 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6338 28.3142 -13.2083 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5214 28.9160 -13.1255 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5917 28.2712 -12.3434 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7896 27.0111 -11.7838 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4523 24.5771 -10.4722 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8259 23.3392 -9.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0363 22.6925 -9.1128 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 22 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 7 6 1 1 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 7 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 3 2 0 0 0 0 + 14 21 2 0 0 0 0 + 15 20 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 18 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 26 0 0 1 0 0 0 0 0999 V2000 + 100.9664 23.2476 -8.3352 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.2950 24.1261 -9.3606 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6609 24.1778 -9.8845 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7914 23.3789 -9.3243 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7984 23.0276 -10.4762 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7796 22.2105 -9.7845 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3053 21.1297 -10.8932 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.1085 21.0491 -11.6291 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9324 19.8177 -12.6012 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.2768 18.5556 -12.2104 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9610 18.8471 -11.5684 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8514 20.0851 -11.4633 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.9322 24.8285 -10.9427 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9569 25.6547 -11.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2012 26.5296 -12.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5271 27.6365 -12.7476 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1562 28.5509 -13.7125 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9134 28.2058 -14.4554 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5393 27.0401 -14.3146 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3568 26.3019 -13.2205 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6101 25.8663 -10.8262 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2459 24.9774 -9.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.2398 24.8926 -9.0422 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 7 6 1 6 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 1 0 0 0 + 9 8 1 0 0 0 0 + 9 12 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 1 1 0 0 0 + 12 7 1 0 0 0 0 + 13 3 2 0 0 0 0 + 14 13 1 0 0 0 0 + 14 21 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 19 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 15 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 2 1 0 0 0 0 + 22 23 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 31 0 0 1 0 0 0 0 0999 V2000 + 102.7594 22.4288 -12.0492 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1895 23.2816 -11.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7229 24.4249 -11.9414 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2686 25.4877 -11.7805 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6178 26.7328 -12.1942 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.3106 27.5446 -12.3080 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3151 28.8440 -13.4140 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.2047 28.8491 -13.0566 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.7876 27.8599 -12.2439 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2908 26.9974 -12.5005 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.2566 25.5810 -11.1980 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7127 24.6368 -10.4074 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.6494 24.7949 -9.2949 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9865 24.6080 -9.6477 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6936 25.3516 -10.4212 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9075 25.1502 -11.7850 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.9087 25.3975 -12.9265 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7058 24.6276 -13.9977 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.9476 24.5411 -14.2904 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.6213 24.7748 -13.5795 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.2339 25.0299 -12.1180 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0439 23.6128 -10.4179 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3032 22.9079 -9.5566 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0285 21.8152 -8.9299 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.9802 21.6647 -8.0064 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0157 20.1959 -7.8505 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9965 19.0814 -8.3380 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9620 19.6508 -8.7884 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8222 21.0724 -9.0349 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 22 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 11 1 0 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 6 1 0 0 0 0 + 10 5 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 1 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 1 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 16 1 0 0 0 0 + 22 12 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 27 26 1 0 0 0 0 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26.4327 -11.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2184 26.5124 -11.9263 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7012 27.5184 -12.5940 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4082 28.1441 -13.4810 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6117 27.8901 -13.7368 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1318 26.8585 -13.1038 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7861 25.0704 -9.9672 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4304 24.2578 -9.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9251 23.6346 -8.2094 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 3 0 0 0 0 + 4 24 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 9 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 5 2 0 0 0 0 + 16 23 2 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 17 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 26 0 0 1 0 0 0 0 0999 V2000 + 102.5365 21.2134 -9.0469 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6406 22.4710 -8.5850 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4065 23.5116 -9.5574 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5409 23.9682 -10.2071 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.8260 23.1983 -10.0445 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9121 23.6140 -10.9463 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9956 22.9183 -12.1431 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8000 21.6055 -11.8930 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.0516 21.3776 -12.0500 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.5873 19.9708 -11.3300 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.8095 18.9344 -11.5555 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7027 19.1088 -12.0824 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2942 20.5449 -12.2560 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4433 24.8651 -11.1920 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3069 25.5033 -11.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1964 26.6410 -12.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2740 26.9438 -12.9205 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2446 28.0190 -13.8296 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1822 28.8023 -13.9102 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3133 28.6263 -13.0905 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.9985 27.3808 -12.3703 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.1756 25.2261 -10.5723 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.2110 24.1384 -9.6129 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3319 23.9060 -8.8901 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 3 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 6 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 13 8 1 0 0 0 0 + 14 4 1 0 0 0 0 + 15 14 2 0 0 0 0 + 15 22 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 16 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 3 1 0 0 0 0 + 23 24 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 25 0 0 1 0 0 0 0 0999 V2000 + 102.9136 21.4557 -9.2389 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.6838 22.8379 -9.7466 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4504 23.9801 -9.4512 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.5359 23.6885 -8.4644 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6841 23.0113 -9.1694 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4819 24.0492 -9.7502 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6740 23.6228 -11.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7820 24.1699 -12.3178 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2030 24.5031 -13.5240 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.3346 24.1300 -13.8582 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.0366 23.3208 -13.0598 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.6321 22.9164 -11.9155 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1504 25.0265 -10.1268 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2278 25.2241 -10.9409 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8788 26.3872 -11.7517 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7177 26.8881 -11.8390 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6148 28.2448 -12.3620 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.4631 28.8391 -13.2219 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.4325 28.3229 -13.1060 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5466 27.1456 -12.3108 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4105 24.2957 -10.9426 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.5995 22.9523 -10.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7809 22.0569 -10.6045 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 6 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 7 1 0 0 0 0 + 13 3 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 15 1 0 0 0 0 + 21 14 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 2 1 0 0 0 0 + 23 22 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 24 0 0 1 0 0 0 0 0999 V2000 + 100.6553 22.8502 -10.0097 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7147 23.2315 -10.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6313 24.5466 -10.7564 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3783 25.2432 -11.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0119 26.4133 -11.8512 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.5629 26.9785 -12.7060 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4650 28.2146 -13.3728 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5387 28.8822 -13.1895 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.8220 28.3646 -12.2035 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.8393 27.0403 -11.5910 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1954 24.7336 -10.6433 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6285 23.9164 -9.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7002 23.4340 -8.6025 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7061 22.6504 -9.2752 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5670 23.2300 -9.9693 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4938 23.0015 -11.4458 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.4904 22.5083 -12.0745 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.8810 23.0921 -13.1674 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9312 23.5757 -14.0253 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9289 24.1494 -13.6194 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6904 23.6861 -12.4050 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7676 22.9729 -9.6004 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 22 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 11 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 4 1 1 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 16 1 0 0 0 0 + 22 12 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 23 0 0 0 0 0 0 0 0999 V2000 + 101.6024 22.5692 -9.1931 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2338 23.2903 -9.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7567 24.5200 -10.5584 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6184 25.2544 -11.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1353 26.5041 -11.8651 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9722 27.2542 -12.6899 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5486 28.4334 -13.2243 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3539 28.9416 -13.0577 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4996 28.1827 -12.2916 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8211 26.9366 -11.7684 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9003 24.8776 -11.5081 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3287 23.8560 -10.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7667 23.4570 -10.6420 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0835 22.3987 -11.4886 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3711 21.8319 -11.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3021 20.4791 -11.2577 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.3433 19.6230 -11.6577 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.4996 20.2356 -11.9675 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.6626 21.6204 -12.1157 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.5832 22.4550 -11.6813 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5737 23.0348 -10.0788 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 10 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 4 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 12 21 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 15 2 0 0 0 0 + 21 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 20 22 0 0 0 0 0 0 0 0999 V2000 + 100.8005 22.9839 -9.1793 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8025 23.4259 -9.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5577 24.6939 -10.4115 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5459 25.3358 -11.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1813 26.5078 -11.8436 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9042 27.0582 -11.7813 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7469 28.3118 -12.3882 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5786 28.8590 -13.2280 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7272 28.2409 -13.3789 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9850 27.0487 -12.7403 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8119 24.9780 -10.9574 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0388 23.9040 -10.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3972 23.4005 -9.7410 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0975 22.7069 -10.8123 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7946 23.3121 -11.8314 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.3517 22.5029 -12.7853 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.2947 21.0675 -12.6956 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5182 20.5095 -11.8682 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9448 21.2939 -10.8527 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1023 23.0966 -9.6603 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 20 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 11 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 5 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 12 20 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 17 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 14 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 19 21 0 0 0 0 0 0 0 0999 V2000 + 101.1236 23.0314 -8.8885 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8950 23.4688 -9.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6007 24.7360 -10.4123 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5276 25.2123 -11.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1512 26.4571 -11.9586 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0956 27.0375 -12.7945 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8242 28.2502 -13.3972 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6313 28.9185 -13.2157 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8010 28.3683 -12.3743 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9278 27.1021 -11.7954 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6753 24.5941 -11.5437 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9470 23.4982 -10.9771 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2352 22.7929 -11.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2085 23.3685 -11.9556 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.3613 22.6556 -12.3294 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5206 21.3412 -11.9783 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.6098 20.8004 -11.1184 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.4685 21.5337 -10.6699 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1225 22.9435 -9.9967 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 10 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 4 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 19 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 18 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 16 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 17 18 0 0 0 0 0 0 0 0999 V2000 + 107.0895 22.8396 -12.4430 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.3782 22.4830 -11.1075 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9016 21.2171 -10.6654 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.8704 23.4947 -10.3837 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4178 23.8339 -10.6566 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0421 24.8570 -11.3968 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7543 25.2290 -11.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2850 26.4427 -11.9535 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1668 27.2004 -12.6782 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7813 28.3606 -13.2701 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5565 28.8840 -13.1618 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6939 28.1577 -12.3824 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9940 26.9406 -11.7820 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8774 24.5489 -10.5725 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2956 23.2916 -9.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4987 22.6082 -9.2537 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6147 22.9905 -10.0514 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 17 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 14 2 0 0 0 0 + 8 13 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 15 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 16 17 0 0 0 0 0 0 0 0999 V2000 + 105.6475 21.7243 -11.2717 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.7014 23.1114 -11.0949 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4339 23.7408 -12.2331 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.2568 23.5955 -10.9162 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8929 24.6583 -11.5298 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6888 25.1789 -11.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1870 26.3990 -11.8775 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0264 27.0310 -12.7555 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6280 28.2172 -13.3160 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4145 28.7967 -13.0511 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6868 28.1933 -12.1625 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9523 26.9671 -11.6192 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8324 24.5990 -10.3678 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2105 23.3143 -9.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5014 22.7650 -8.9368 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4884 22.9111 -10.0461 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 16 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 13 2 0 0 0 0 + 7 12 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 16 14 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 17 18 0 0 0 0 0 0 0 0999 V2000 + 107.3352 20.2449 -12.2781 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.2124 21.5007 -11.5569 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.8440 22.0034 -11.3015 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.6845 23.2562 -10.7351 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.2491 23.7356 -10.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9176 24.7905 -11.4391 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6444 25.2097 -11.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2074 26.4290 -11.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9206 26.9646 -11.8181 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6786 28.1957 -12.4100 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5782 28.8829 -13.1926 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7861 28.3384 -13.2691 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1183 27.1579 -12.6857 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7428 24.6024 -10.5342 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1257 23.3754 -9.8112 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3621 22.7436 -9.1093 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4379 23.0189 -9.9754 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 17 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 14 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 8 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 15 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 14 15 0 0 0 0 0 0 0 0999 V2000 + 105.4306 22.8147 -10.8951 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.1059 23.4861 -10.7838 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7803 24.5557 -11.4163 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5499 25.0924 -11.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1452 26.3200 -11.8632 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0744 27.0199 -12.5855 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7173 28.2116 -13.1642 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4922 28.7625 -13.0556 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6232 28.0771 -12.3207 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8538 26.8765 -11.7240 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6708 24.5313 -10.3251 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0151 23.2558 -9.6797 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2391 22.7157 -8.9317 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2523 22.7808 -10.0065 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 11 2 0 0 0 0 + 5 10 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 12 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 102.9182 21.8817 -9.2119 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.6921 23.1718 -9.8209 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6559 23.8257 -10.5310 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.9791 23.3734 -10.4172 N 0 0 1 0 0 0 0 0 0 0 0 0 + 105.2997 22.1103 -10.7150 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5639 21.8996 -11.6475 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8072 22.9197 -12.5794 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4650 24.3115 -12.0065 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.3467 25.3737 -12.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.5880 25.3971 -12.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.8201 24.0823 -11.9230 F 0 0 0 0 0 0 0 0 0 0 0 0 + 109.4779 26.4056 -12.4228 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.1458 27.2908 -13.4322 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.9403 27.1882 -14.0011 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.0855 26.3836 -13.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6346 25.8192 -14.6464 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0145 24.3800 -10.7087 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.3923 24.9049 -11.2124 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2005 25.4288 -11.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9617 26.6816 -11.9611 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7228 27.2764 -11.8884 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6348 28.4909 -12.5196 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6526 29.0466 -13.2936 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7173 28.3665 -13.2640 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8845 27.1918 -12.6569 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1606 24.9010 -10.5055 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.4379 23.6820 -9.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5618 23.2515 -8.9976 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 27 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 18 1 1 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 6 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 1 0 0 0 + 8 17 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 10 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 9 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 4 1 0 0 0 0 + 19 18 2 0 0 0 0 + 19 26 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 24 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 20 2 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 32 0 0 1 0 0 0 0 0999 V2000 + 108.4560 26.1508 -12.6633 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.0361 26.2710 -12.9974 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0060 25.7229 -12.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3229 24.9271 -11.0651 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2767 24.0159 -11.1647 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5617 22.8545 -11.7617 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7430 22.8155 -10.4388 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4758 23.6931 -10.3150 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.2973 23.0604 -9.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9747 23.5428 -9.7306 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8486 22.8668 -9.4618 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0416 21.5229 -9.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9976 20.7190 -8.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.3178 20.0476 -8.0831 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3493 20.9971 -9.2305 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3660 21.7983 -9.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5171 21.3514 -9.7613 F 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1525 24.5456 -10.0431 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7686 26.1146 -12.2174 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4591 27.1076 -13.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1186 27.7376 -12.9044 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1528 27.2050 -12.0625 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0996 27.9100 -11.9454 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.9836 29.0723 -12.6690 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.7521 29.2145 -13.6973 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8781 28.7560 -13.7581 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3344 27.5420 -14.0226 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7272 27.1447 -13.9624 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5377 27.4265 -14.8066 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 18 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 18 1 0 0 0 0 + 8 9 1 1 0 0 0 + 9 10 2 0 0 0 0 + 9 16 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 3 0 0 0 0 + 15 12 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 19 3 2 0 0 0 0 + 20 21 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 1 0 0 0 0 + 26 21 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 20 1 0 0 0 0 + 28 2 1 0 0 0 0 + 29 28 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 33 0 0 1 0 0 0 0 0999 V2000 + 109.2882 19.4660 -12.6426 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.5520 20.4821 -12.2793 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.6562 20.6627 -10.8979 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.4994 19.9521 -9.9281 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.8153 20.3836 -8.7559 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.1143 21.5256 -8.2167 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.3479 22.3308 -9.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6819 23.3629 -8.6734 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0997 23.6011 -7.5807 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.2010 21.9309 -10.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3972 22.7441 -11.2720 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.8934 22.7278 -10.8177 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1032 23.5313 -11.6484 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8496 23.9561 -11.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5301 25.1176 -11.7595 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2946 25.5454 -11.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9198 26.8756 -12.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6728 27.3443 -11.9567 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4877 28.5700 -12.5716 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4950 29.2626 -13.3345 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6284 28.7131 -13.2966 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9318 27.6232 -12.6694 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4008 24.8756 -10.7633 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8191 23.6214 -10.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0425 22.9852 -9.4070 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0687 23.1929 -10.3708 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3379 21.7796 -10.1599 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.9707 24.4380 -12.7466 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9998 24.7473 -12.2714 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9619 23.9297 -11.6531 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 10 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 1 0 0 0 0 + 10 7 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 1 1 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 26 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 23 2 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 21 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 17 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 2 0 0 0 0 + 26 27 1 0 0 0 0 + 26 24 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 13 1 0 0 0 0 + 29 30 1 0 0 0 0 + 30 11 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 32 0 0 1 0 0 0 0 0999 V2000 + 104.9213 21.6812 -7.5975 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.6038 21.3366 -8.6777 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4475 20.2591 -9.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2160 19.2113 -8.9356 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6416 18.0401 -8.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3355 16.8607 -8.2088 F 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5787 18.1146 -9.6883 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1547 19.0843 -10.7243 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4714 20.4459 -10.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8680 21.5637 -11.0508 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.1221 22.8529 -10.2936 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5585 24.2089 -10.7928 N 0 0 2 0 0 0 0 0 0 0 0 0 + 103.4730 25.1490 -10.8120 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.4435 25.7817 -11.8795 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2708 26.6433 -11.9351 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.5024 27.6897 -12.8732 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7244 27.7778 -13.5987 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8630 28.8303 -14.3356 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0027 29.6719 -14.5635 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0102 29.3948 -14.1434 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4822 28.5249 -13.0678 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1960 26.6553 -11.2499 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.2543 25.8522 -10.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3332 25.4302 -9.6152 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8037 25.3590 -9.6181 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3741 25.2557 -8.3936 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.6196 24.2642 -11.6392 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8833 23.1136 -12.0670 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6714 21.5578 -11.7578 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 5 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 3 2 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 1 1 0 0 0 + 12 27 1 6 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 1 0 0 0 + 13 12 1 0 0 0 0 + 13 25 1 0 0 0 0 + 15 16 1 1 0 0 0 + 15 14 1 0 0 0 0 + 15 22 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 16 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 25 1 0 0 0 0 + 23 24 2 0 0 0 0 + 25 26 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 10 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 110.1537 24.6421 -10.4730 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.8408 24.5637 -10.8919 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.5865 25.2727 -12.1337 C 0 0 2 0 0 3 0 0 0 0 0 0 + 109.5199 26.2212 -12.5125 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.1342 27.0066 -13.7022 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.8878 27.1356 -14.0625 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0462 26.5051 -13.2204 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2973 25.3235 -12.5109 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.2684 24.3776 -12.0864 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.9691 24.3541 -10.6056 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.9087 23.3297 -10.4163 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6225 23.8047 -10.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3669 24.9089 -11.1798 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1270 25.4106 -11.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8834 26.6880 -11.9407 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6630 27.2741 -11.9372 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5962 28.4909 -12.5576 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6223 29.0906 -13.1908 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7402 28.4265 -13.1133 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9277 27.2615 -12.5285 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1024 24.8670 -10.5600 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3630 23.6203 -9.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5280 23.0922 -9.1079 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6430 23.1157 -9.8866 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9085 21.8767 -9.2427 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.2144 22.0795 -10.9648 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6459 22.1804 -12.3889 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5719 23.0669 -12.7775 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 1 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 1 1 0 0 0 + 8 3 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 1 0 0 0 + 10 11 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 24 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 14 21 2 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 19 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 15 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 24 22 1 0 0 0 0 + 24 25 1 0 0 0 0 + 26 11 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 27 1 0 0 0 0 + 28 9 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 30 0 0 1 0 0 0 0 0999 V2000 + 103.4257 22.4533 -8.9227 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.0960 23.4952 -9.8102 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0288 24.2393 -10.4514 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.4251 24.0181 -10.3585 N 0 0 2 0 0 0 0 0 0 0 0 0 + 106.3757 24.9334 -10.9407 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7200 24.5712 -11.5091 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9888 23.3064 -11.8429 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8547 22.4284 -11.5001 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.1273 21.0082 -11.6295 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.3642 20.8051 -11.7995 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.6250 19.4620 -11.5382 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.8681 18.5521 -10.7533 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4281 18.7047 -11.3173 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1150 19.9745 -11.9053 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.4291 20.2886 -12.7289 F 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0418 22.9030 -10.2521 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7072 25.2545 -11.3153 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4105 25.5713 -11.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1301 26.8042 -12.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1153 27.4044 -12.9145 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7603 28.5031 -13.5453 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6096 29.0747 -13.4201 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6691 28.3718 -12.7295 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8564 27.2058 -12.1279 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4312 24.9746 -10.7128 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.7365 23.7884 -9.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8552 23.2557 -9.2106 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 17 1 6 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 16 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 1 0 0 0 + 9 10 1 6 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 6 0 0 0 + 14 9 1 0 0 0 0 + 14 13 1 0 0 0 0 + 18 17 2 0 0 0 0 + 18 25 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 22 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 19 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 2 1 0 0 0 0 + 26 27 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 30 0 0 1 0 0 0 0 0999 V2000 + 112.2175 23.0145 -7.2987 C 0 0 0 0 0 1 0 0 0 0 0 0 + 111.2611 22.9678 -8.0972 O 0 0 0 0 0 0 0 0 0 0 0 0 + 110.5818 22.8323 -9.4203 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.9114 23.4141 -8.8019 C 0 0 1 0 0 3 0 0 0 0 0 0 + 109.9664 24.1993 -8.6043 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.5549 23.3065 -8.7356 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.6071 23.3970 -10.1491 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.6170 23.3010 -11.2844 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.3714 23.0172 -11.0440 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4896 23.4816 -11.8451 N 0 0 1 0 0 0 0 0 0 0 0 0 + 104.3199 23.9612 -11.2800 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.8211 25.0529 -11.9087 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6416 25.5091 -11.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1088 26.7722 -12.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8615 27.1975 -11.7294 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4932 28.3836 -12.2613 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2754 29.1333 -13.1540 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3877 28.5583 -13.5343 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8737 27.4558 -13.0462 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8983 24.7736 -10.7249 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.4301 23.5936 -9.9921 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7220 23.1815 -9.0884 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6899 23.3338 -10.2881 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0815 21.9747 -9.8597 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.1942 24.2055 -13.0926 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4010 23.8914 -13.3845 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.8983 22.9319 -12.6790 O 0 0 0 0 0 0 0 0 0 0 0 0 + 109.3929 22.9456 -9.9781 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 2 1 0 0 0 0 + 7 28 1 0 0 0 0 + 7 6 1 1 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 1 0 0 0 + 10 25 1 1 0 0 0 + 10 11 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 6 0 0 0 + 11 23 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 20 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 14 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 23 21 1 0 0 0 0 + 23 24 1 0 0 0 0 + 26 25 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 8 1 0 0 0 0 + 28 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 112.6965 22.4530 -7.5408 C 0 0 0 0 0 1 0 0 0 0 0 0 + 111.9618 23.2796 -7.6586 O 0 0 0 0 0 0 0 0 0 0 0 0 + 110.9649 23.4169 -8.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.9631 22.8633 -9.9218 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.8041 22.9007 -10.5880 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.8456 23.6679 -10.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6981 23.3530 -11.1115 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.4731 22.9802 -10.5890 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4283 23.1577 -11.6194 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2608 23.8666 -11.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8873 24.9096 -11.9935 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7458 25.5270 -11.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2785 26.7614 -12.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0370 27.2769 -13.3473 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6215 28.5703 -13.7378 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5041 29.1568 -13.3276 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7877 28.4846 -12.3890 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0943 27.2722 -11.9076 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9360 24.9570 -10.7548 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3675 23.8258 -9.9388 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6958 23.5108 -8.9168 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5799 23.4345 -10.1374 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9234 22.2077 -9.4649 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.9908 23.4214 -13.0015 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7592 21.8081 -12.6366 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9388 22.5060 -12.2528 O 0 0 0 0 0 0 0 0 0 0 0 0 + 109.2481 24.5711 -9.4330 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.2236 24.2740 -8.4413 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 28 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 27 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 1 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 22 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 19 2 0 0 0 0 + 13 18 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 22 20 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 9 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 7 1 0 0 0 0 + 27 28 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 103.1819 21.8870 -9.3178 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.8970 23.1406 -9.9536 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8589 23.8543 -10.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1660 23.4280 -10.5691 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7165 22.3923 -10.4796 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9504 22.1550 -11.5683 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.0939 23.0749 -12.5842 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6383 24.3561 -12.2118 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.5657 25.5278 -12.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3402 26.7236 -13.0173 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9392 27.4473 -14.0852 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.2563 27.2458 -13.9488 C 0 0 2 0 0 3 0 0 0 0 0 0 + 110.0958 27.8978 -14.9872 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.8881 28.1275 -15.6624 N 0 0 0 0 0 0 0 0 0 0 0 0 + 109.6264 26.2758 -13.0906 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.7865 25.3523 -12.5033 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2097 24.5448 -10.7669 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5711 24.9168 -11.3140 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3474 25.4032 -11.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0793 26.7126 -11.9729 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8346 27.2598 -11.9443 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7299 28.4644 -12.5577 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7590 29.0971 -13.2612 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8702 28.4590 -13.2205 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0862 27.3097 -12.6000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3428 24.8305 -10.6293 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6360 23.6115 -9.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7778 23.1042 -9.1444 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 27 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 1 0 0 0 + 8 17 1 0 0 0 0 + 9 16 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 6 0 0 0 + 12 15 1 0 0 0 0 + 14 13 3 0 0 0 0 + 15 16 1 0 0 0 0 + 17 4 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 3 2 0 0 0 0 + 19 26 2 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 24 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 20 2 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 103.7278 21.7036 -9.1461 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.4524 22.7977 -10.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1543 23.0616 -11.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1100 22.2569 -11.5396 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6563 22.5297 -12.8800 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6534 23.5167 -12.9538 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6983 22.8733 -12.2530 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.4191 22.7538 -10.8743 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.5470 24.0559 -10.1810 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.8393 24.5900 -9.9553 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.1102 25.5849 -9.3682 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9225 25.8003 -8.4539 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.7014 26.2974 -7.5669 F 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6153 25.8713 -9.0184 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5353 24.9836 -10.0448 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2040 21.9718 -10.6868 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7951 24.1337 -11.9107 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7539 24.9130 -11.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3596 26.1614 -12.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0783 26.5628 -13.2158 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7469 27.9505 -13.6802 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6900 28.6430 -13.2770 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9393 28.0472 -12.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.5940 28.8916 -11.9403 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1954 26.8574 -11.7585 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9914 24.5982 -10.4002 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3000 23.4003 -9.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4300 23.2283 -8.8741 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 27 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 16 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 6 0 0 0 + 8 9 1 0 0 0 0 + 9 15 1 6 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 6 0 0 0 + 14 12 1 0 0 0 0 + 15 14 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 3 2 0 0 0 0 + 18 26 2 0 0 0 0 + 19 25 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 22 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 25 2 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 32 0 0 1 0 0 0 0 0999 V2000 + 99.4529 27.8922 -12.2173 C 0 0 0 0 0 1 0 0 0 0 0 0 + 100.3654 26.9787 -11.8244 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6209 27.1964 -12.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9359 28.4076 -13.0630 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9718 28.8158 -13.4154 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8445 28.1143 -13.0535 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6615 26.9917 -12.3068 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5334 26.4082 -12.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4649 25.1467 -11.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2936 24.7533 -10.6750 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2650 23.5309 -9.8907 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3037 23.1589 -9.2349 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4485 22.7854 -9.8816 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4228 21.5161 -9.2452 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.5329 23.2866 -10.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7137 22.4812 -10.4909 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9995 21.2276 -10.3684 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7435 20.8329 -11.9485 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9401 21.1904 -12.0227 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1825 22.1783 -11.0983 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.4492 23.0235 -11.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.6650 23.9101 -11.9836 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.9088 24.5574 -11.8147 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.8391 24.1076 -10.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 + 111.9754 24.6243 -10.0147 F 0 0 0 0 0 0 0 0 0 0 0 0 + 110.5396 23.1013 -9.9285 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.4249 22.6887 -10.0614 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9431 23.1360 -10.9831 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5719 24.4463 -11.0768 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 29 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 14 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 13 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 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23.5196 -10.6422 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.6142 23.0504 -10.7334 N 0 0 1 0 0 0 0 0 0 0 0 0 + 106.0637 21.8030 -11.0061 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3117 21.7660 -11.9044 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3093 22.7748 -12.8584 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1380 24.2196 -12.0501 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.0233 25.2299 -12.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.9191 26.5578 -12.5939 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.8286 27.3201 -13.3106 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.8979 26.7497 -13.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.5836 27.6272 -14.3655 F 0 0 0 0 0 0 0 0 0 0 0 0 + 110.0422 25.3407 -13.7926 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.1783 24.7741 -12.8612 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6590 24.1536 -11.0084 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9685 24.6477 -11.2412 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 2 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 12 10 1 0 0 0 0 + 12 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+ 110.3929 22.9832 -13.5548 C 0 0 1 0 0 3 0 0 0 0 0 0 + 111.2571 22.9433 -14.6517 F 0 0 0 0 0 0 0 0 0 0 0 0 + 109.3468 24.1266 -13.6748 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.4182 23.8966 -12.7322 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.0325 23.4552 -11.1265 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5681 24.5715 -11.0637 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3762 25.1284 -11.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2278 26.3818 -11.9954 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1004 26.9522 -12.6577 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1772 28.2064 -13.3677 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3065 28.7793 -13.5074 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4071 28.3443 -12.6845 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3771 27.1051 -12.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8795 26.4501 -11.8917 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2853 24.6831 -10.6079 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4018 23.4955 -9.7082 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4305 23.1608 -9.0287 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 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0 0 0 0 0 + 109.4055 21.9273 -12.3776 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.4645 21.5616 -12.9684 C 0 0 0 0 0 3 0 0 0 0 0 0 + 111.0961 22.4779 -13.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 + 111.9831 22.1744 -14.9291 F 0 0 0 0 0 0 0 0 0 0 0 0 + 110.5010 23.5477 -14.2394 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.1202 23.7311 -13.7970 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.0191 23.2024 -11.1208 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3113 25.4519 -11.1498 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9478 25.3863 -11.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2470 26.5607 -11.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0111 27.5481 -12.4718 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3552 28.5536 -13.1682 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1000 28.8584 -12.9607 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4041 27.9763 -12.2216 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9182 26.8101 -11.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1095 25.9599 -11.0335 F 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2942 24.3912 -10.7159 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9871 23.2103 -10.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3634 22.2107 -9.9338 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 27 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 12 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 9 2 0 0 0 0 + 16 4 1 0 0 0 0 + 17 3 2 0 0 0 0 + 18 17 1 0 0 0 0 + 18 26 2 0 0 0 0 + 19 24 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 22 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 25 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 30 0 0 1 0 0 0 0 0999 V2000 + 104.7103 22.4295 -9.5642 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.9805 23.3667 -10.3512 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6074 24.3455 -11.0515 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.0184 24.4472 -11.0599 N 0 0 2 0 0 0 0 0 0 0 0 0 + 106.6793 25.6482 -12.0000 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2026 25.4412 -13.0650 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.0527 24.2597 -13.3726 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.1886 23.6406 -11.7966 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.9207 22.4120 -12.0477 C 0 0 1 0 0 3 0 0 0 0 0 0 + 110.3045 22.4124 -11.8948 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.0568 21.4915 -12.2600 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.6198 20.4559 -12.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 + 111.9929 20.3019 -13.0933 F 0 0 0 0 0 0 0 0 0 0 0 0 + 109.1095 20.0770 -12.0617 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.4420 21.2514 -11.9404 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7228 23.3126 -11.3347 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9065 25.2644 -11.7544 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6309 25.3792 -11.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9495 26.6042 -11.9778 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6819 26.8804 -11.5916 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.1932 28.1071 -12.0385 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9068 28.9768 -12.8806 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0554 28.6100 -13.2328 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6652 27.5179 -12.7943 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9844 24.5467 -10.6565 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6545 23.3616 -10.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0143 22.5423 -9.4920 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 26 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 17 1 1 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 3 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 6 0 0 0 + 9 15 1 1 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 12 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 4 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 25 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 19 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 30 0 0 1 0 0 0 0 0999 V2000 + 104.4702 22.3222 -9.4853 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.7764 23.3548 -10.2810 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4839 24.4231 -10.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8669 24.4510 -10.6981 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5763 25.7415 -11.0400 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3333 25.6775 -12.0664 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.2842 24.7142 -12.3015 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0288 23.5889 -11.2919 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.7988 22.4520 -11.8749 C 0 0 1 0 0 3 0 0 0 0 0 0 + 109.9994 22.1547 -11.1533 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.8481 21.2319 -11.6783 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.5082 20.6515 -12.7222 C 0 0 1 0 0 3 0 0 0 0 0 0 + 111.7138 20.1098 -13.3657 F 0 0 0 0 0 0 0 0 0 0 0 0 + 109.1171 20.4426 -12.7705 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.2509 21.3716 -12.3298 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5576 23.3029 -11.1639 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8666 25.4152 -11.4551 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5180 25.4602 -11.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8712 26.6936 -11.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6457 27.6533 -12.6055 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0500 28.7329 -13.1401 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8436 29.0561 -12.8865 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0900 28.1558 -12.1381 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5675 26.9113 -11.6901 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8054 24.5739 -10.6614 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4683 23.3874 -10.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8671 22.4872 -9.5704 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 26 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 6 0 0 0 + 9 15 1 1 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 13 1 1 0 0 0 + 12 11 1 0 0 0 0 + 14 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 4 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 3 2 0 0 0 0 + 18 25 2 0 0 0 0 + 19 24 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 22 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 30 0 0 1 0 0 0 0 0999 V2000 + 103.4273 21.7582 -9.3086 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.0961 23.0120 -9.9311 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9815 23.7528 -10.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2496 23.2806 -10.9058 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7523 22.0529 -10.7632 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5031 21.7882 -12.1118 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6898 22.5216 -12.0477 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5984 23.6741 -11.6739 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.5786 24.5669 -12.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.5531 24.2832 -13.3838 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.3556 24.7332 -13.9508 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.2503 26.1600 -13.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 111.1455 26.8063 -14.2362 F 0 0 0 0 0 0 0 0 0 0 0 0 + 109.5212 26.6912 -12.4997 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.6070 25.6955 -11.9343 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2247 24.2333 -11.4585 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6419 24.8712 -11.2287 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3287 25.2852 -11.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9012 26.5118 -11.8571 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8633 27.2578 -12.5475 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4772 28.4173 -13.1078 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2869 28.9649 -12.9881 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3741 28.2495 -12.3373 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6207 26.9931 -11.7885 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4070 24.6839 -10.3874 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7828 23.4003 -9.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9845 22.7794 -9.0651 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 26 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 6 0 0 0 + 8 16 1 0 0 0 0 + 9 15 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 2 0 0 0 0 + 16 4 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 3 2 0 0 0 0 + 18 25 2 0 0 0 0 + 19 24 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 22 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 26 29 0 0 1 0 0 0 0 0999 V2000 + 103.5751 21.9135 -9.6396 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.3963 23.1875 -10.1036 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2443 23.8536 -11.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4707 23.3688 -11.1982 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8249 21.9007 -10.9181 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0397 21.2562 -11.2928 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9203 22.2063 -11.7193 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7142 23.4117 -11.7388 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.5000 24.4124 -12.3101 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.3011 25.2878 -12.5474 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.0785 26.5672 -12.7212 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.1348 26.3418 -13.1028 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.4585 25.3891 -13.0467 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.5977 24.3499 -13.0016 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1716 23.7927 -12.2212 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7530 24.8436 -11.6046 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5293 25.3212 -11.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9908 26.5801 -11.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7005 27.0169 -11.6900 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3269 28.2635 -12.1862 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1327 29.0699 -12.9964 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2505 28.4628 -13.3677 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7446 27.2365 -12.8888 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7291 24.6830 -10.5177 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1744 23.4569 -9.8655 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4182 22.8973 -9.1656 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 25 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 6 0 0 0 + 8 7 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 9 1 0 0 0 0 + 15 8 1 0 0 0 0 + 15 4 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 3 2 0 0 0 0 + 17 24 2 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 18 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 25 0 0 1 0 0 0 0 0999 V2000 + 107.0221 29.4672 -13.5261 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9605 28.8864 -13.4786 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0238 27.4806 -13.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9754 26.6912 -12.7387 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4280 27.0476 -12.6291 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.7534 28.1801 -13.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1298 29.3138 -13.5548 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4477 28.0353 -12.7230 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.2425 26.8714 -12.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0963 26.3512 -11.4404 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2666 25.1504 -10.7243 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.9554 24.2315 -9.5948 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4392 24.4816 -10.7084 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5275 24.9024 -11.4327 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4501 26.1889 -12.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4265 25.4483 -12.6872 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7813 25.3965 -12.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6225 24.3079 -12.8003 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.9943 24.4912 -12.7340 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.4255 25.8231 -12.8607 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.5584 26.8653 -13.0721 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.1862 26.6620 -13.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 22 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 16 1 0 0 0 0 + 5 4 1 1 0 0 0 + 5 15 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 13 1 0 0 0 0 + 11 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 9 2 0 0 0 0 + 15 14 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 17 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 17 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 26 30 0 0 0 0 0 0 0 0999 V2000 + 100.2797 23.9893 -10.0147 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.7387 24.2566 -10.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7136 23.3791 -10.1725 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8319 23.8943 -10.8337 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9965 23.1160 -10.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0561 23.3982 -11.6872 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.1005 22.4802 -12.1431 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9913 21.1479 -11.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.4186 19.5383 -11.9942 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0874 20.9142 -10.5751 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.0328 21.7989 -10.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5737 20.6147 -9.9751 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5349 25.0536 -11.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1885 25.3624 -11.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6431 26.4850 -11.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3930 27.3073 -12.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7284 27.0769 -12.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6964 27.7039 -13.4570 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.8480 26.9990 -13.3983 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.5440 25.8798 -12.7716 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2465 25.9148 -12.3005 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5321 28.4632 -12.7789 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8523 29.3996 -13.4174 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2306 28.1429 -12.3444 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.3005 27.0454 -11.6673 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.3754 26.6006 -11.1042 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 2 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 11 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 4 1 0 0 0 0 + 14 2 1 0 0 0 0 + 15 25 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 17 21 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 13 1 0 0 0 0 + 22 16 1 0 0 0 0 + 22 24 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 29 0 0 1 0 0 0 0 0999 V2000 + 105.4858 27.5799 -13.7653 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.0368 26.4329 -12.9351 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7289 25.3571 -12.7063 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0223 24.5613 -11.9292 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5873 23.4853 -11.2959 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.6762 22.9600 -11.9821 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.3716 21.9309 -11.6051 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8666 21.1839 -10.5827 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7731 21.7535 -9.6749 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3307 22.9312 -10.0779 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.7111 23.9416 -8.7021 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8597 25.1441 -11.8170 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.8128 26.3011 -12.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6049 27.0289 -12.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5052 26.6167 -11.9778 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4789 25.3899 -11.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6094 24.7421 -10.4555 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.1831 23.3903 -10.3762 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3904 23.5274 -10.7087 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6559 24.6390 -11.2748 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4373 27.5776 -12.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.3086 27.6824 -11.7692 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9545 28.5351 -12.8711 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2589 28.3213 -13.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9419 29.0237 -13.7791 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 13 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 12 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 1 0 0 0 + 5 10 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 1 0 0 0 + 12 13 1 6 0 0 0 + 12 20 1 0 0 0 0 + 14 13 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 20 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 15 1 0 0 0 0 + 21 22 2 0 0 0 0 + 23 21 1 0 0 0 0 + 24 23 1 0 0 0 0 + 24 14 1 0 0 0 0 + 25 24 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 29 0 0 1 0 0 0 0 0999 V2000 + 107.5259 23.3432 -13.2713 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7412 23.3154 -12.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.4864 22.3770 -11.1041 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9356 22.3986 -9.9901 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2535 23.9271 -9.6094 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6692 24.8345 -10.5656 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6228 24.1111 -11.6398 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.3720 24.4526 -12.1992 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8466 23.9077 -13.0022 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6468 24.3906 -12.9209 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.2451 23.5403 -12.6979 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.2134 25.2442 -12.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1725 26.1333 -12.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4177 27.3411 -12.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8042 27.7553 -12.2887 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.3680 28.5643 -12.6411 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6458 28.1813 -12.0172 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5900 27.1260 -11.0175 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6685 26.7068 -11.5502 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4437 25.5030 -12.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2007 28.1447 -12.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0637 29.2232 -12.7332 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1964 27.2288 -12.1899 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.8510 26.0179 -12.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2849 25.0224 -12.3635 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 7 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 6 0 0 0 + 7 6 1 0 0 0 0 + 8 20 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 1 0 0 0 + 10 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 20 2 0 0 0 0 + 13 24 1 0 0 0 0 + 14 21 1 0 0 0 0 + 14 13 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 6 0 0 0 + 15 19 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 23 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 24 1 0 0 0 0 + 25 24 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 31 0 0 1 0 0 0 0 0999 V2000 + 102.2629 25.2864 -12.1632 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.8652 27.1117 -13.7256 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7725 25.9923 -13.6866 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8793 25.1056 -13.1332 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1858 24.2084 -12.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.6247 24.1093 -12.9224 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.4116 23.2984 -12.1596 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.0464 22.4717 -11.9830 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.8365 22.4458 -11.5647 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1650 23.4353 -11.9774 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.4623 25.4068 -12.4780 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.7741 26.3793 -13.0315 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.3961 26.7066 -12.6047 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.0511 26.4111 -11.8887 C 0 0 2 0 0 0 0 0 0 0 0 0 + 102.8932 25.4487 -11.3514 C 0 0 1 0 0 0 0 0 0 0 0 0 + 103.6720 25.9250 -10.3692 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6746 25.3768 -10.2465 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.7471 24.1097 -11.0626 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.1628 24.9542 -11.6164 N 0 0 2 0 0 4 0 0 0 0 0 0 + 101.1061 27.3391 -11.3343 C 0 0 2 0 0 0 0 0 0 0 0 0 + 100.6825 27.6390 -10.8060 O 0 0 0 0 0 1 0 0 0 0 0 0 + 100.5200 27.9106 -12.3155 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6172 27.8869 -12.9113 C 0 0 2 0 0 0 0 0 0 0 0 0 + 101.0709 28.1051 -13.5364 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 14 1 0 0 0 0 + 1 15 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 10 2 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 4 1 1 0 0 0 + 11 19 1 0 0 0 0 + 12 2 1 1 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 20 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 15 1 0 0 0 0 + 19 18 1 0 0 0 0 + 19 17 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 20 1 0 0 0 0 + 23 13 1 0 0 0 0 + 23 22 1 0 0 0 0 + 23 20 1 0 0 0 0 + 24 23 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 29 0 0 1 0 0 0 0 0999 V2000 + 109.4947 25.7345 -14.0156 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.2900 25.8363 -13.4646 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.9097 24.8037 -12.6823 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.7885 23.7857 -12.4934 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.4787 22.8418 -11.6391 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.4556 22.9858 -10.7909 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6101 24.2168 -10.7763 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6714 24.7903 -12.0428 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.6398 25.6724 -12.4484 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9026 26.8020 -13.1624 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8134 27.5674 -13.1690 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7976 26.9343 -12.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4479 27.1903 -12.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6703 26.3056 -11.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1889 25.0959 -11.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7136 24.0880 -10.3743 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6860 23.1469 -10.1885 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7988 23.6574 -10.8182 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5415 24.8411 -11.3910 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3492 25.7389 -12.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3065 26.8149 -11.7681 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.3577 26.2486 -11.2471 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3411 27.9746 -12.3756 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6012 28.2852 -12.8394 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9488 29.2334 -13.4738 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 1 0 0 0 + 3 4 1 0 0 0 0 + 3 8 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 9 1 1 0 0 0 + 8 7 1 0 0 0 0 + 9 20 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 20 2 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 15 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 14 1 0 0 0 0 + 21 22 2 0 0 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0 0 0 0 0 0 + 103.5459 23.6332 -10.7372 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3837 24.8740 -11.3293 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2759 25.6010 -12.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4064 27.1591 -11.7428 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.4137 26.8297 -11.1009 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4772 28.1519 -12.5791 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.7512 28.3075 -13.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1619 29.1492 -13.8045 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 2 2 0 0 0 0 + 8 19 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 19 2 0 0 0 0 + 12 13 2 0 0 0 0 + 13 20 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 14 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 2 0 0 0 0 + 22 20 1 0 0 0 0 + 23 22 1 0 0 0 0 + 23 12 1 0 0 0 0 + 24 23 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 28 0 0 1 0 0 0 0 0999 V2000 + 102.0051 29.2393 -13.4691 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6944 28.2620 -12.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4600 27.9171 -12.3498 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.5209 26.8375 -11.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.6127 26.3011 -11.0929 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8450 26.2968 -11.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5766 27.1689 -12.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9433 26.9600 -12.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9141 27.6411 -13.3124 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.0830 27.0083 -13.2283 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8402 25.8562 -12.5284 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.9545 25.0927 -12.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.2351 25.6524 -12.2896 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.4405 24.9887 -11.8593 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.3242 23.6390 -11.6941 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.0858 23.0952 -11.5203 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.0104 24.0292 -11.3954 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.9550 22.8081 -12.6788 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5382 25.8137 -12.1981 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.7732 24.9331 -11.5246 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1310 23.7950 -10.8754 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8290 22.9619 -10.6247 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.9584 24.0335 -10.5318 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.4039 25.1281 -11.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 7 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 0 0 0 0 + 6 24 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 19 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 17 1 0 0 0 0 + 13 12 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 6 0 0 0 + 19 8 1 1 0 0 0 + 19 20 1 0 0 0 0 + 20 24 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 23 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 27 0 0 0 0 0 0 0 0999 V2000 + 101.8957 29.0447 -13.5663 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6680 28.1390 -12.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4754 27.7954 -12.2576 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.5739 26.6451 -11.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.7316 26.0948 -10.8362 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9415 26.1930 -11.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5964 27.0722 -12.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9367 26.8889 -12.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8701 27.6547 -13.4114 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.0452 27.0245 -13.4197 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8665 25.8143 -12.7783 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0024 24.9945 -12.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.9544 23.8303 -11.9351 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.1216 23.0823 -11.7494 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.2772 23.3897 -12.3475 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.3563 24.6186 -13.0087 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.2295 25.3726 -13.1705 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5985 25.7697 -12.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9091 24.8495 -11.4994 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3468 23.7391 -10.8585 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3328 23.2068 -10.0808 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2585 24.0360 -10.2857 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5933 25.0554 -11.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 7 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 8 18 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 18 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 17 12 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 23 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 25 0 0 1 0 0 0 0 0999 V2000 + 101.9677 29.4481 -13.7918 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9308 28.4698 -13.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8105 27.8669 -12.5560 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.1571 26.6935 -11.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2758 25.8844 -11.1790 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8063 24.8026 -10.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9276 23.4328 -9.5358 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1606 24.4553 -10.7001 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0177 25.2745 -11.4484 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5256 26.4816 -11.9092 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1007 27.6059 -12.6294 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.3778 27.9155 -12.9742 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7305 29.1673 -13.5022 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1394 29.2297 -13.5966 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.8976 30.2281 -14.1860 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.2383 30.1466 -14.2184 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.8583 28.9717 -13.7124 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.1039 28.0000 -13.1511 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.7398 28.0708 -13.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6317 27.2019 -12.7535 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7738 26.0045 -12.2920 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9753 25.3599 -12.0874 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 11 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 8 6 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 4 2 0 0 0 0 + 10 9 1 0 0 0 0 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0 0 0 0 0 3 0 0 0 0 0 0 + 105.4719 18.0986 -7.7407 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.5778 17.2811 -7.0508 O 0 0 0 0 0 1 0 0 0 0 0 0 + 104.7059 18.9427 -8.9607 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.2346 23.6084 -11.7531 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.9693 24.8997 -11.8775 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8880 25.5167 -11.7820 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8385 26.6685 -12.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6441 27.5144 -12.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4354 27.0407 -12.0680 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2700 27.8017 -12.2019 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2733 28.9966 -12.6611 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4810 29.4070 -13.1414 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6651 28.7397 -13.1515 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.0614 26.9942 -12.9248 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1544 25.6754 -12.8350 S 0 0 0 0 0 1 0 0 0 0 0 0 + 2 7 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 17 1 0 0 0 0 + 5 7 1 0 0 0 0 + 6 3 1 0 0 0 0 + 7 6 1 1 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 9 1 6 0 0 0 + 10 16 1 0 0 0 0 + 11 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C 0 0 0 0 0 3 0 0 0 0 0 0 + 112.2126 28.2823 -15.9153 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.1358 28.4272 -15.1073 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.6343 28.7494 -14.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.5744 29.2281 -13.2415 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.2911 28.7806 -13.3802 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.2918 29.1457 -12.7501 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9682 28.9397 -12.7154 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0532 28.0618 -13.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3643 27.6096 -13.7663 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9871 28.1261 -13.0999 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9267 27.6524 -12.6358 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6967 26.6141 -12.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4562 25.7798 -12.2128 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6934 25.8649 -11.6489 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.0551 24.3299 -10.8499 S 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6756 23.7099 -10.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6926 22.5120 -9.4185 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.5304 21.9905 -8.5669 C 0 0 0 0 0 3 0 0 0 0 0 0 + 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OpenBabel12012221253D + + 35 37 0 0 1 0 0 0 0 0999 V2000 + 105.8819 25.6833 -9.6753 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.2166 25.3145 -9.8343 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7127 25.5880 -11.3591 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.8074 26.0550 -11.1361 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.2356 26.6837 -12.3172 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.2361 26.5614 -12.8882 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.6111 27.5226 -14.2841 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.8181 28.5607 -14.4485 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.2622 30.0367 -14.3052 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.1758 31.0574 -13.9939 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.0287 30.5858 -14.1513 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8230 30.1989 -13.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3226 31.0645 -13.3975 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3828 29.0953 -13.3558 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.2888 28.5956 -12.8884 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6677 27.4531 -13.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1930 26.7931 -13.8838 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4863 26.9546 -12.4643 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.0241 27.4670 -12.5674 S 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0724 26.2765 -11.7714 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.6770 26.6790 -11.6283 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.9169 25.7340 -10.7998 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.3560 24.6730 -10.2032 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6749 24.5629 -10.2856 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6137 25.2841 -11.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9414 25.0564 -11.1297 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2992 24.2839 -9.9290 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8438 23.1229 -10.1946 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.0163 22.5393 -10.8826 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6514 21.7440 -10.5510 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0398 21.1941 -9.9748 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6605 21.3332 -9.8057 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0774 22.5951 -9.7185 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8714 25.6722 -11.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0403 25.3293 -11.8604 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 1 0 0 0 0 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0 0 0 0 0 3 0 0 0 0 0 0 + 118.8303 8.8291 9.8753 C 0 0 0 0 0 2 0 0 0 0 0 0 + 119.4050 9.2638 8.0375 C 0 0 0 0 0 1 0 0 0 0 0 0 + 120.2460 9.6941 7.1597 C 0 0 0 0 0 3 0 0 0 0 0 0 + 120.1601 10.0875 6.1851 C 0 0 0 0 0 3 0 0 0 0 0 0 + 121.3360 10.8705 5.1899 C 0 0 0 0 0 3 0 0 0 0 0 0 + 120.9784 11.3204 4.2499 C 0 0 0 0 0 3 0 0 0 0 0 0 + 120.1674 11.5455 3.5048 C 0 0 0 0 0 1 0 0 0 0 0 0 + 119.9744 11.8400 3.5188 O 0 0 0 0 0 0 0 0 0 0 0 0 + 120.1595 12.1596 2.6319 N 0 0 0 0 0 2 0 0 0 0 0 0 + 118.8223 13.2906 2.1791 C 0 0 0 0 0 1 0 0 0 0 0 0 + 118.8254 13.2504 0.8346 C 0 0 2 0 0 3 0 0 0 0 0 0 + 119.6872 13.5098 0.2266 O 0 0 0 0 0 0 0 0 0 0 0 0 + 117.3213 13.3544 0.7042 N 0 0 0 0 0 1 0 0 0 0 0 0 + 117.1225 13.7210 -0.6490 C 0 0 0 0 0 1 0 0 0 0 0 0 + 117.6561 14.2827 -0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 + 117.5353 15.5655 -0.6002 C 0 0 0 0 0 1 0 0 0 0 0 0 + 119.5069 15.1067 -1.6183 C 0 0 0 0 0 3 0 0 0 0 0 0 + 119.3408 14.6948 -1.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 + 118.7759 13.8144 -0.4050 N 0 0 0 0 0 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18.3165 -11.7863 O 0 0 0 0 0 1 0 0 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 16 15 2 0 0 0 0 + 18 17 1 1 0 0 0 + 19 18 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 20 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 25 3 0 0 0 0 + 25 26 1 0 0 0 0 + 26 22 1 0 0 0 0 + 26 19 1 0 0 0 0 + 26 18 1 0 0 0 0 + 27 28 1 0 0 0 0 + 29 30 1 0 0 0 0 + 29 27 1 0 0 0 0 + 30 31 1 1 0 0 0 + 32 31 1 1 0 0 0 + 32 33 1 0 0 0 0 + 32 34 1 0 0 0 0 + 33 34 1 0 0 0 0 + 35 33 2 0 0 0 0 + 36 38 1 0 0 0 0 + 36 30 1 0 0 0 0 + 37 36 2 0 0 0 0 + 39 38 1 0 0 0 0 + 40 39 2 0 0 0 0 + 41 42 2 0 0 0 0 + 41 39 1 0 0 0 0 + 43 41 1 0 0 0 0 + 44 43 1 0 0 0 0 + 45 44 1 0 0 0 0 + 46 45 1 0 0 0 0 + 47 46 1 6 0 0 0 + 47 43 1 0 0 0 0 + 48 47 1 0 0 0 0 + 49 48 1 0 0 0 0 + 49 47 1 0 0 0 0 + 53 52 1 0 0 0 0 + 53 51 1 1 0 0 0 + 54 50 1 0 0 0 0 + 55 57 1 0 0 0 0 + 55 54 1 0 0 0 0 + 57 53 1 0 0 0 0 + 58 57 1 0 0 0 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22.2347 -9.7178 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6010 22.0304 -9.2387 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0062 23.1813 -9.4653 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5843 23.0060 -9.1821 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3337 22.8529 -9.0713 F 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4229 24.3891 -8.7235 F 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5468 22.1684 -8.8996 F 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8177 24.3697 -10.2415 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 18 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 11 2 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 17 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 17 15 1 0 0 0 0 + 18 17 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 29 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 28 1 0 0 0 0 + 25 27 1 0 0 0 0 + 29 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 33 36 0 0 0 0 0 0 0 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0 0 0 + 101.1704 23.9445 -9.7405 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1489 22.7948 -9.3345 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6031 23.3676 -9.5026 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4929 22.6344 -8.9695 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.1478 22.0523 -8.6403 F 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6408 21.6872 -8.6271 F 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8926 22.3321 -9.5403 F 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6175 24.8166 -10.2318 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 25 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 18 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 7 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 15 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 12 1 0 0 0 0 + 18 24 1 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 23 1 1 0 0 0 + 24 22 1 0 0 0 0 + 24 25 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 36 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 30 1 0 0 0 0 + 31 30 1 0 0 0 0 + 33 34 1 0 0 0 0 + 35 32 1 0 0 0 0 + 36 31 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 32 33 0 0 1 0 0 0 0 0999 V2000 + 106.4901 28.0084 -13.9055 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.0222 27.9388 -13.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0415 28.8179 -13.7044 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8770 28.6288 -13.4698 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6147 27.5754 -12.9334 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4393 26.5478 -12.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9282 25.5697 -11.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5523 25.5406 -11.4682 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0460 24.7293 -10.7813 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.0026 24.1882 -10.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8113 23.9941 -9.2458 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.7901 23.5435 -8.4380 C 0 0 0 0 0 3 0 0 0 0 0 0 + 97.9514 23.2743 -8.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 + 97.1311 22.7619 -7.5332 O 0 0 0 0 0 1 0 0 0 0 0 0 + 97.8011 23.3898 -9.7212 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.8401 23.8642 -10.7102 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6254 24.7866 -11.5383 C 0 0 0 0 0 3 0 0 0 0 0 0 + 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102.0939 27.9517 -12.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9729 28.6695 -13.3473 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1069 27.9746 -13.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3716 28.4987 -13.4521 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6574 29.4364 -14.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8573 30.1418 -14.9784 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0588 29.8437 -14.4520 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7844 30.6240 -15.1609 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6277 30.2931 -15.7449 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.9800 26.8385 -12.5179 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6875 26.8181 -12.2002 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8819 24.4186 -10.8671 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.4400 23.3343 -10.1394 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 22 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 1 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 21 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 20 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 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0 0 0 0 0 0 + 101.9401 28.3756 -13.0923 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5718 27.2230 -12.7391 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6529 26.9395 -13.4643 F 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1157 24.3707 -10.4711 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8399 23.2303 -9.8889 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3275 22.4672 -9.1290 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 20 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 4 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 3 2 0 0 0 0 + 11 19 2 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 12 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 26 0 0 1 0 0 0 0 0999 V2000 + 110.3222 24.4248 -10.0085 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.1786 23.6582 -9.9353 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.7629 22.3876 -9.8370 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.0977 23.8097 -10.8281 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.8163 23.0472 -10.7007 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8032 23.4231 -11.6490 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5884 23.8846 -11.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0320 24.9451 -11.6262 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7483 25.2640 -11.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1742 26.4824 -11.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0319 27.3774 -12.5624 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5376 28.5146 -13.1844 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2799 28.9593 -13.0603 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4886 28.1530 -12.3050 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8707 26.9010 -11.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9719 26.1673 -11.1681 F 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0095 24.5041 -10.5009 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5988 23.2614 -9.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9310 22.4751 -9.3308 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8979 23.0609 -10.2627 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3905 21.7041 -9.9153 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.3499 24.0774 -12.7547 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6507 23.6501 -13.1523 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.6318 23.4767 -12.2012 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 2 1 1 0 0 0 + 6 7 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 20 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 17 2 0 0 0 0 + 10 15 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 13 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 6 1 0 0 0 0 + 23 22 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 4 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 27 0 0 1 0 0 0 0 0999 V2000 + 110.3560 28.5219 -13.5432 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.1735 27.4343 -12.8055 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.2784 26.5954 -12.0963 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.0833 25.3780 -12.1213 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.1483 24.4002 -11.8799 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.7847 24.8639 -11.5211 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9527 23.7634 -11.1219 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6154 23.9919 -10.9038 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0905 25.0452 -11.4107 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7674 25.2813 -11.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1792 26.4775 -11.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9882 27.3586 -12.5777 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4781 28.5208 -13.1547 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2452 28.9446 -12.9804 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4809 28.0921 -12.2794 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8839 26.8387 -11.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0430 26.1295 -11.1223 F 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9884 24.4587 -10.4985 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5785 23.2372 -9.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9055 22.4182 -9.3414 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8688 23.0818 -10.1914 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3486 21.8082 -9.6677 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.4911 22.4779 -11.2538 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1034 22.3289 -12.6262 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.0958 23.2362 -12.8643 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 6 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 21 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 18 2 0 0 0 0 + 11 16 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 19 1 0 0 0 0 + 21 22 1 0 0 0 0 + 23 7 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 + 25 5 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 105.2653 22.2889 -10.0427 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.4933 23.3570 -10.5231 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9314 24.3325 -11.3291 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.2411 24.2728 -11.7961 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4966 25.0715 -13.1861 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1575 25.4034 -13.5847 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.3788 24.7463 -13.2580 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.5644 24.1756 -12.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.7667 23.8799 -11.3494 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.9872 22.4387 -11.0771 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.4208 22.6781 -11.6412 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.8758 23.5622 -12.5874 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2795 23.8577 -11.3203 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1393 25.2592 -11.8246 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8931 25.3207 -11.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0983 26.5029 -11.8621 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7384 27.5641 -12.5550 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0205 28.6259 -13.0498 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7773 28.8624 -12.7702 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1520 27.8854 -12.0243 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7759 26.7268 -11.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0879 25.8473 -10.9042 F 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3572 24.3945 -10.6318 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2073 23.2766 -10.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7301 22.3718 -9.5594 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 24 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 6 0 0 0 + 3 2 1 0 0 0 0 + 4 13 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 13 2 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 9 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 3 1 0 0 0 0 + 15 23 1 0 0 0 0 + 16 21 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 19 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 24 0 0 1 0 0 0 0 0999 V2000 + 107.0839 25.6142 -10.1089 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.8308 24.6859 -11.0882 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.1021 24.1968 -11.7811 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.0345 23.2838 -12.7825 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.9053 22.4706 -12.6333 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2775 22.3439 -11.3660 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9154 23.6237 -10.8154 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5446 23.9002 -10.8588 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1020 24.9638 -11.3823 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7955 25.3119 -11.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3130 26.5327 -11.9061 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1881 27.2890 -12.6173 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7128 28.4239 -13.2476 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4594 28.9467 -13.0680 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6586 28.2041 -12.3362 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0175 26.9988 -11.8109 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0349 26.3559 -11.1753 F 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8950 24.5492 -10.5490 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3787 23.3068 -9.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6482 22.6451 -9.1625 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7058 23.0403 -10.1101 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1692 21.8071 -9.4678 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 7 1 0 0 0 0 + 2 1 1 1 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 21 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 18 2 0 0 0 0 + 11 16 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 19 1 0 0 0 0 + 21 22 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 25 0 0 1 0 0 0 0 0999 V2000 + 107.7210 25.3071 -9.2808 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2436 24.0537 -9.2885 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.2518 23.3971 -10.5807 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.5433 23.2623 -11.3509 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.5093 23.2098 -12.7552 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.9288 24.3280 -13.2615 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8141 24.7311 -12.5048 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2709 24.0084 -11.4472 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9099 24.1216 -11.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2708 25.1070 -11.7047 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9647 25.3115 -11.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3399 26.5304 -11.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0358 27.3952 -12.7519 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4251 28.5932 -13.1741 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1869 28.9646 -12.8625 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4837 27.9893 -12.2020 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0237 26.8175 -11.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2436 26.0210 -11.0112 F 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2711 24.3932 -10.6732 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9446 23.1918 -10.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4145 22.2954 -9.5501 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2466 23.1285 -10.4936 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8962 21.8481 -10.0796 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 1 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 3 1 0 0 0 0 + 9 22 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 19 2 0 0 0 0 + 12 17 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 22 20 1 0 0 0 0 + 22 23 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 26 0 0 1 0 0 0 0 0999 V2000 + 106.5702 24.1463 -8.4951 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.5983 23.7534 -9.4515 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.6146 22.9908 -8.7634 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.0829 23.1445 -10.6396 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.1182 22.6415 -11.7350 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.8963 23.6618 -12.2353 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.1728 24.7962 -12.3820 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7585 24.6424 -12.4710 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1433 23.9457 -11.3896 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7885 24.1148 -11.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2182 25.1237 -11.6990 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8947 25.3959 -11.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3296 26.6304 -11.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1399 27.5028 -12.6891 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6193 28.6800 -13.2035 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3367 29.0948 -13.0227 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5298 28.1663 -12.4177 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9734 26.9474 -11.8949 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0855 26.1248 -11.3852 F 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1409 24.5553 -10.6740 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7633 23.3030 -10.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1683 22.4723 -9.5695 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0796 23.1551 -10.5049 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6221 21.9152 -10.0059 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 2 1 1 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 4 1 0 0 0 0 + 10 23 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 20 2 0 0 0 0 + 13 18 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 16 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 23 21 1 0 0 0 0 + 23 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 24 0 0 1 0 0 0 0 0999 V2000 + 107.5572 24.1962 -9.6524 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.1832 23.2349 -10.6645 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.3455 22.6664 -11.5341 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.9371 23.7000 -12.3172 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0545 24.2209 -13.1066 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8017 24.5380 -12.5963 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2283 23.8325 -11.5390 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8903 24.0215 -11.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2851 25.0249 -11.7292 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9948 25.2843 -11.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3845 26.4979 -11.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1343 27.3836 -12.6658 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5522 28.5548 -13.1510 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2781 28.9268 -12.9270 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5446 28.0072 -12.2842 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0507 26.8228 -11.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2002 26.0508 -11.1242 F 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2686 24.4141 -10.6560 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9160 23.2094 -10.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3585 22.3474 -9.4948 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2167 23.0877 -10.4750 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8001 21.7926 -10.0407 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 1 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 2 1 0 0 0 0 + 8 21 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 18 2 0 0 0 0 + 11 16 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 19 1 0 0 0 0 + 21 22 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 25 0 0 1 0 0 0 0 0999 V2000 + 107.3953 25.7215 -8.9890 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.6434 25.7813 -10.1049 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8780 24.5929 -11.0056 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.9385 24.8606 -12.4616 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0309 23.8041 -13.1853 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2739 22.5341 -12.4079 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2904 22.3354 -11.3335 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9184 23.5666 -10.6879 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5687 23.8851 -10.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1335 24.9455 -11.2466 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7863 25.2246 -11.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3328 26.4365 -11.9369 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2111 27.1671 -12.6792 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8182 28.3227 -13.3317 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5943 28.8659 -13.2416 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7729 28.1751 -12.4727 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0535 26.9336 -11.9117 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0976 26.3110 -11.2510 F 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9154 24.5233 -10.5107 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3759 23.2604 -9.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6620 22.5267 -9.2027 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7349 23.0208 -10.0343 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2128 21.8152 -9.3464 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 2 1 1 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 22 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 19 2 0 0 0 0 + 12 17 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 22 20 1 0 0 0 0 + 22 23 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 30 0 0 1 0 0 0 0 0999 V2000 + 104.4850 22.8290 -9.4039 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.8115 23.5949 -10.3495 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4609 24.4066 -11.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8630 24.3127 -11.4812 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4929 25.0480 -12.6870 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7770 24.8361 -13.2175 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.2699 23.6179 -12.9305 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0372 23.2970 -11.5027 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.6773 22.0139 -11.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.1912 20.8778 -11.3438 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.8665 19.7491 -11.0532 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.1266 19.9936 -10.1128 C 0 0 1 0 0 3 0 0 0 0 0 0 + 111.4681 19.3977 -10.3148 F 0 0 0 0 0 0 0 0 0 0 0 0 + 110.5547 20.9056 -10.1330 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.9092 22.1043 -10.4225 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5954 23.3476 -11.1229 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8537 25.3707 -11.8866 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5824 25.6376 -11.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0071 26.8574 -12.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6835 27.1956 -11.8373 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3057 28.4098 -12.2909 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1185 29.2134 -13.1213 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2541 28.7045 -13.4677 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7817 27.6121 -12.9788 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8285 24.8536 -10.8215 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4391 23.6984 -10.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7650 23.0495 -9.3672 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 26 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 16 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 8 9 1 6 0 0 0 + 9 15 1 0 0 0 0 + 10 9 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 6 0 0 0 + 14 12 1 0 0 0 0 + 15 14 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 3 2 0 0 0 0 + 18 25 2 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 19 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 25 0 0 1 0 0 0 0 0999 V2000 + 108.8317 24.7259 -12.4103 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.8488 24.1529 -11.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5100 24.3584 -11.6430 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6477 23.5050 -11.0174 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3346 23.8718 -10.8553 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8387 24.8866 -11.4666 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5433 25.2539 -11.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0485 26.4529 -11.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8385 26.9533 -11.6446 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4271 28.1240 -12.2058 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1695 28.9097 -13.0585 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3594 28.4304 -13.2673 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8266 27.2358 -12.8288 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8348 26.6361 -13.5187 F 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6933 24.6031 -10.5176 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1425 23.3725 -9.8285 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5013 22.6461 -9.1290 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5297 23.1008 -10.0510 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0750 21.9217 -9.3616 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.1910 22.1908 -10.8041 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.3705 21.1763 -11.8765 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.6248 22.0547 -11.1192 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.1950 22.7450 -11.8127 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 20 1 0 0 0 0 + 5 18 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 15 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 8 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 21 1 6 0 0 0 + 22 20 1 0 0 0 0 + 23 2 1 0 0 0 0 + 23 22 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 25 0 0 1 0 0 0 0 0999 V2000 + 108.3693 25.3294 -13.1371 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.0739 24.2141 -12.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7993 24.5112 -12.0938 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0609 23.7516 -11.2114 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7373 24.0052 -11.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1703 25.0206 -11.5835 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8731 25.3416 -11.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3331 26.5807 -11.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1294 27.4048 -12.6897 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6032 28.5701 -13.2391 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3312 29.0141 -13.0226 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5732 28.1554 -12.3053 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0170 26.9585 -11.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1289 26.1997 -11.2221 F 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0529 24.5441 -10.6286 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5796 23.3380 -10.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9454 22.6076 -9.3150 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9253 23.1044 -10.3832 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4206 21.7740 -9.9979 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.7994 22.6908 -10.5772 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.0252 23.6048 -9.0476 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.0197 22.3801 -11.2891 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.3361 22.9316 -12.3626 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 23 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 20 1 0 0 0 0 + 5 18 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 15 2 0 0 0 0 + 8 13 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 21 1 1 0 0 0 + 22 20 1 0 0 0 0 + 23 22 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 25 0 0 1 0 0 0 0 0999 V2000 + 108.9045 25.4180 -12.1236 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.0459 24.3295 -11.6476 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.7547 23.5764 -12.7825 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8714 22.4779 -12.4676 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4112 22.3906 -11.0350 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9130 23.6858 -10.6213 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5530 23.9170 -10.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1243 25.0020 -11.2356 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7823 25.2908 -11.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3243 26.5410 -11.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2184 27.2959 -12.5231 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7965 28.4535 -13.1588 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5372 28.9626 -13.0538 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6945 28.2013 -12.3757 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0225 26.9733 -11.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0337 26.3093 -11.2444 F 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8953 24.5040 -10.5438 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3833 23.2569 -9.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6700 22.5161 -9.2497 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7060 23.0253 -10.0628 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1603 21.7832 -9.4044 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.8046 24.8249 -10.8368 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.1629 25.5048 -9.6832 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 22 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 20 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 17 2 0 0 0 0 + 10 15 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 13 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 6 1 0 0 0 0 + 22 23 1 1 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 25 0 0 1 0 0 0 0 0999 V2000 + 106.9840 24.9931 -13.3574 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.6986 24.7792 -12.1418 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.4968 23.6762 -12.2905 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0657 22.6035 -11.3875 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5986 22.5536 -11.2067 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0295 23.7824 -10.7086 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6463 23.9461 -10.8252 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1797 25.0208 -11.3158 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8225 25.2780 -11.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3495 26.5307 -11.8792 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2072 27.3148 -12.5903 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7638 28.4779 -13.1894 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5119 28.9696 -13.0529 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6725 28.1620 -12.3818 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0338 26.9453 -11.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0666 26.2207 -11.2793 F 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9906 24.4635 -10.6061 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5213 23.2422 -9.9638 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8645 22.4750 -9.3062 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8243 23.0290 -10.2020 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3221 21.7389 -9.6483 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.8625 24.9726 -10.8130 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.6037 25.1860 -9.7058 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 22 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 20 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 17 2 0 0 0 0 + 10 15 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 13 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 6 1 0 0 0 0 + 22 23 1 1 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 26 0 0 1 0 0 0 0 0999 V2000 + 106.8532 22.4849 -10.9775 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.9950 23.1137 -10.7215 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.1163 24.0821 -11.1915 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7793 24.2420 -10.9985 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1928 25.1871 -11.6107 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8862 25.4404 -11.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3119 26.6508 -12.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0997 27.5187 -12.7124 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5835 28.6280 -13.3197 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3345 29.0716 -13.1249 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5679 28.2371 -12.3535 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9970 27.0458 -11.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1126 26.2861 -11.1922 F 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1032 24.6209 -10.6640 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6969 23.4581 -10.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0371 22.6414 -9.4106 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0385 23.3390 -10.2544 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6277 22.1650 -9.6357 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.8159 24.9895 -12.1083 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.0440 25.0850 -12.2789 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.8787 23.8740 -12.3171 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.3798 22.9805 -11.3964 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.2103 22.2139 -12.0317 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.1291 21.8901 -11.1129 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 17 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 14 2 0 0 0 0 + 7 12 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 3 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 6 0 0 0 + 22 2 1 0 0 0 0 + 23 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 27 0 0 1 0 0 0 0 0999 V2000 + 103.9788 22.1175 -9.1180 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.5005 23.2780 -9.8547 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2734 23.9332 -10.6525 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.4666 23.0992 -11.1160 N 0 0 1 0 0 0 0 0 0 0 0 0 + 105.4640 22.9150 -12.6359 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6472 23.2846 -13.0881 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8348 24.1433 -12.8543 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2591 24.4696 -11.6455 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.6049 25.8827 -11.1306 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5897 25.7325 -9.8342 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2728 24.4748 -9.3771 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5784 23.5781 -10.7031 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.8003 24.9736 -11.2661 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5728 25.4278 -11.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0650 26.5629 -11.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8034 27.0311 -11.6797 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4383 28.2595 -12.1996 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1818 28.9702 -13.0527 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3442 28.4086 -13.3129 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8358 27.2395 -12.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1009 26.7249 -13.0147 F 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6622 24.7019 -10.4930 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2075 23.5682 -9.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4423 22.9446 -9.0566 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 23 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 13 1 6 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 12 1 0 0 0 0 + 4 3 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 1 0 0 0 + 8 12 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 1 1 0 0 0 + 13 14 2 0 0 0 0 + 14 22 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 15 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 27 0 0 0 0 0 0 0 0999 V2000 + 104.8995 22.5837 -9.2732 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.1547 23.3682 -10.2135 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8283 24.1473 -11.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1391 23.9132 -11.4574 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8971 24.8843 -12.1187 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.1337 24.8232 -12.5703 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.9076 23.6970 -12.2512 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.3008 22.8409 -11.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.7534 21.4302 -11.3742 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4519 20.4822 -11.7954 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3920 21.4688 -11.7062 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0209 22.8356 -10.9952 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2130 25.1503 -11.6978 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9270 25.4117 -11.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3293 26.6165 -11.9832 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0993 27.4735 -12.7062 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5491 28.5783 -13.3018 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2914 28.9953 -13.0949 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5523 28.1727 -12.3335 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0070 26.9804 -11.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1417 26.2631 -11.1018 F 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1491 24.6031 -10.6466 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8093 23.4685 -9.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1889 22.7150 -9.2063 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 23 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 12 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 12 2 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 3 2 0 0 0 0 + 14 22 2 0 0 0 0 + 15 20 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 18 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 104.0834 21.7764 -9.4797 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.6070 23.0284 -10.0582 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4105 23.8072 -10.8302 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6801 23.3345 -11.0634 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8035 21.9687 -11.7661 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0572 21.4387 -12.0985 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9638 22.4385 -12.5628 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0084 23.6186 -11.8192 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.9415 24.5386 -12.4746 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.9734 25.8274 -11.7667 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6601 26.4574 -11.3591 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8213 25.4192 -10.7601 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6618 24.2422 -11.5991 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.9629 24.9112 -11.3796 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6694 25.2710 -11.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2066 26.5167 -11.8897 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0468 27.2783 -12.6052 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6905 28.4482 -13.2053 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4693 28.9780 -13.1485 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6623 28.2549 -12.4021 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9595 27.0219 -11.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0362 26.3831 -11.2456 F 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8044 24.5483 -10.5174 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2634 23.2968 -9.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5637 22.5706 -9.1983 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 24 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 6 0 0 0 + 8 13 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 4 1 0 0 0 0 + 13 12 1 1 0 0 0 + 14 15 1 0 0 0 0 + 14 3 2 0 0 0 0 + 15 23 2 0 0 0 0 + 16 21 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 19 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 26 0 0 1 0 0 0 0 0999 V2000 + 103.9816 21.8209 -9.3391 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.4878 23.0019 -10.0193 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2659 23.7738 -10.8364 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5999 23.3903 -10.9292 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8138 21.8789 -11.3577 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3411 21.5896 -11.0257 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.0944 22.5393 -11.4622 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.8180 23.6444 -11.7432 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.4101 24.7279 -12.6963 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4312 24.9705 -13.5844 O 0 0 0 0 0 1 0 0 0 0 0 0 + 106.5636 25.4216 -11.9502 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4357 24.1213 -11.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8051 24.7991 -11.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5227 25.1657 -11.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9968 26.3737 -11.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7877 26.8622 -11.6090 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3777 28.0615 -12.1047 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0859 28.8324 -12.9499 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2700 28.3606 -13.2032 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7697 27.1775 -12.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8177 26.6468 -13.3243 F 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6779 24.4991 -10.4917 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1384 23.2391 -9.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4633 22.5314 -9.1045 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 23 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 6 0 0 0 + 8 12 1 0 0 0 0 + 8 7 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 4 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 3 2 0 0 0 0 + 14 22 2 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 15 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 103.1174 20.7789 -9.0329 N 0 0 0 0 0 1 0 0 0 0 0 0 + 101.9520 21.3485 -9.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8440 20.8679 -8.7795 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9288 22.7027 -9.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7497 23.3812 -9.9682 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7612 24.5861 -10.6327 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9436 25.0991 -11.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0501 26.3694 -11.8411 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9089 27.1683 -12.0666 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0289 28.3111 -12.7678 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1874 28.7312 -13.2495 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3240 28.0161 -12.9715 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5759 28.4094 -13.3429 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.8984 29.4652 -14.1607 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1443 30.3109 -14.6277 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3366 29.5583 -14.3921 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.1489 30.4051 -14.8984 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0089 30.2421 -15.3502 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.2385 26.8270 -12.3014 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0666 24.4222 -10.8706 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0948 23.2032 -10.2381 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 2 0 0 0 0 + 4 2 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 20 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 19 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 8 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 4 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 25 0 0 0 0 0 0 0 0999 V2000 + 106.6004 23.3785 -9.9199 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.6459 23.2294 -10.6966 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1830 22.1648 -11.8812 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.5552 22.4271 -10.2938 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3888 23.1077 -10.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3759 24.2866 -10.9943 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2046 24.9262 -11.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1378 26.2138 -11.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9336 26.9112 -11.8646 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9398 28.0823 -12.5833 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0196 28.5915 -13.1627 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1944 27.9449 -13.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3262 28.3757 -13.6274 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6043 29.4922 -14.3267 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7733 30.3187 -14.6731 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9646 29.5858 -14.8111 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.8161 30.1521 -15.4187 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4996 30.7315 -15.4645 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.2310 26.7044 -12.3992 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.1028 24.5380 -10.4072 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.1677 23.2817 -9.9117 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2982 22.4966 -9.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2887 21.1482 -9.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0045 20.7334 -8.7727 N 0 0 0 0 0 1 0 0 0 0 0 0 + 103.1342 20.3705 -9.1713 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 4 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 22 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 7 20 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 19 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 8 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 25 2 0 0 0 0 + 23 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 22 0 0 0 0 0 0 0 0999 V2000 + 99.1889 23.3036 -9.7707 C 0 0 0 0 0 1 0 0 0 0 0 0 + 100.3793 22.4469 -9.6642 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4874 23.1840 -10.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2736 24.4096 -10.5560 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3447 25.0381 -11.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1835 26.2676 -11.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9261 26.8020 -11.9161 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8304 28.0028 -12.6411 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8721 28.5912 -13.2285 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0696 28.0868 -13.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1753 28.6732 -13.5992 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4178 29.7348 -14.3480 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5563 30.4265 -14.7672 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8563 29.9817 -14.7238 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5737 30.8797 -15.3125 C 0 0 0 0 0 15 0 0 0 0 0 0 + 106.5342 30.7651 -15.4841 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2334 26.9586 -12.3134 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6223 24.6010 -10.7777 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7186 23.4226 -10.1420 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6932 22.6227 -9.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9844 21.3510 -9.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1920 21.0364 -8.8923 N 0 0 0 0 0 1 0 0 0 0 0 0 + 102.0742 20.5661 -8.9035 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 20 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 18 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 17 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 16 14 3 0 0 0 0 + 17 6 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 23 2 0 0 0 0 + 21 22 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 101.7336 20.7416 -8.9724 N 0 0 0 0 0 1 0 0 0 0 0 0 + 102.8210 21.4336 -9.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8682 20.8549 -9.4855 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5615 22.7318 -10.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5859 23.4223 -10.5233 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4057 24.5976 -11.1882 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2090 25.1476 -11.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0636 26.4551 -11.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8264 27.0780 -11.9033 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7079 28.2623 -12.5615 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7332 28.9194 -13.0700 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9798 28.3520 -12.9715 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0670 29.0893 -13.3922 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3634 28.6680 -13.4743 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.8006 27.5642 -13.2362 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2580 29.6626 -14.0460 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.4578 29.3691 -14.7528 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6680 29.7338 -13.7761 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.1140 27.1127 -12.3841 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1901 24.4687 -10.5802 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3148 23.2503 -9.9854 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 21 1 0 0 0 0 + 4 2 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 7 20 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 19 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 8 2 0 0 0 0 + 20 21 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 105.0933 25.0158 -12.0268 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.9032 24.5614 -11.3234 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9767 23.3488 -10.7061 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7708 23.1911 -10.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4467 21.9594 -9.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3662 21.0202 -9.3502 N 0 0 0 0 0 1 0 0 0 0 0 0 + 101.2732 21.7666 -9.1001 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9224 24.2679 -10.5489 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6979 25.1517 -11.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3026 26.3825 -11.9655 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9933 26.8493 -11.8488 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6728 28.0385 -12.4441 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5412 28.8079 -13.0610 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8025 28.3746 -13.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7513 29.1978 -13.7958 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0616 28.9423 -13.9543 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.6759 27.9354 -13.6064 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8428 30.0055 -14.5651 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.8616 29.8905 -15.5065 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2705 30.0531 -14.6742 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.1897 27.1708 -12.6210 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 9 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 2 0 0 0 0 + 8 4 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 14 21 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 2 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 1 0 0 0 0 + 21 10 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 25 0 0 0 0 0 0 0 0999 V2000 + 106.5034 22.6845 -11.5753 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.5275 22.1316 -10.6521 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.8337 20.5013 -10.8204 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.6382 22.3359 -10.3591 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5926 23.0737 -10.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5902 24.2980 -10.9779 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4030 25.0037 -11.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3144 26.2801 -11.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0817 26.9285 -11.9716 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0676 28.0896 -12.6833 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1359 28.6207 -13.2485 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3358 28.0130 -13.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4624 28.4445 -13.6919 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7246 29.5746 -14.3756 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8653 30.3639 -14.7910 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1062 29.7311 -14.8035 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.6300 30.5706 -15.7293 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.8738 30.6775 -15.2340 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4142 26.8199 -12.4096 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2748 24.5527 -10.5272 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2919 23.3265 -9.9398 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4254 22.5554 -9.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3139 21.1949 -9.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2145 20.8330 -8.5661 N 0 0 0 0 0 1 0 0 0 0 0 0 + 103.1409 20.3336 -9.2582 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 22 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 7 20 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 19 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 16 1 0 0 0 0 + 19 8 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 25 23 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 26 0 0 0 0 0 0 0 0999 V2000 + 102.9229 20.5875 -8.9152 N 0 0 0 0 0 1 0 0 0 0 0 0 + 101.9546 21.3920 -9.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6941 21.1128 -8.8171 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1438 22.7215 -9.7662 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0619 23.5731 -9.9047 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0913 24.8012 -10.5204 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2402 25.1793 -11.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2522 26.4152 -11.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0635 27.1086 -12.0367 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1173 28.2677 -12.7963 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1992 28.7157 -13.3738 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3751 28.0436 -13.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5068 28.4199 -13.8146 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.8164 29.5055 -14.5574 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0213 30.3556 -14.9183 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1983 29.5486 -15.0053 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9063 30.3293 -15.7378 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8734 30.4423 -15.7195 C 0 0 0 0 0 15 0 0 0 0 0 0 + 103.3748 26.8834 -12.4753 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4136 24.4170 -10.9177 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3496 23.2020 -10.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4582 22.4662 -10.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6742 23.0931 -10.5125 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4078 22.1416 -11.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5698 21.6990 -12.4702 F 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3367 22.4407 -12.2387 F 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8163 21.1633 -10.6530 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 2 0 0 0 0 + 4 2 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 20 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 19 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 17 16 3 0 0 0 0 + 19 8 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 4 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 27 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 22 0 0 0 0 0 0 0 0999 V2000 + 106.2058 23.4451 -10.0503 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.1550 22.6987 -9.5225 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9391 23.1233 -9.9456 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7682 24.3678 -10.5428 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4748 24.8054 -10.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2881 26.0456 -11.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0163 26.5445 -11.8041 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8504 27.7229 -12.4788 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8486 28.3330 -13.0989 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0787 27.8555 -12.9771 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1480 28.4559 -13.5827 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.2421 29.5626 -14.3358 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3271 30.2282 -14.7157 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6321 29.8367 -14.8167 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1484 30.6014 -15.7311 C 0 0 0 0 0 15 0 0 0 0 0 0 + 106.1581 30.7684 -15.5360 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3172 26.7225 -12.2374 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4666 24.1132 -10.4405 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6937 22.8945 -9.8798 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8626 22.3079 -9.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9821 20.9480 -9.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9105 20.2921 -8.8641 N 0 0 0 0 0 1 0 0 0 0 0 0 + 104.0308 20.3538 -8.8704 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 20 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 18 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 17 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 16 14 3 0 0 0 0 + 17 6 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 23 2 0 0 0 0 + 21 22 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 22 0 0 0 0 0 0 0 0999 V2000 + 106.1155 23.2934 -10.2660 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.0800 22.5804 -9.6567 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8462 23.0428 -9.9886 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6710 24.2746 -10.6275 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4056 24.7975 -10.9043 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2477 26.0349 -11.6574 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9838 26.5833 -11.8038 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8577 27.7558 -12.4950 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8685 28.3438 -13.1126 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0898 27.8305 -12.9723 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1860 28.4160 -13.5432 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.2952 29.5063 -14.3261 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3888 30.1993 -14.7022 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6866 29.7635 -14.7751 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2225 30.7193 -15.4712 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2114 30.4961 -15.7151 C 0 0 0 0 0 15 0 0 0 0 0 0 + 103.2928 26.6938 -12.2282 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4213 24.0321 -10.3658 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5543 22.8446 -9.7351 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7547 22.3180 -9.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8798 20.9479 -9.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7809 20.3501 -8.6846 N 0 0 0 0 0 1 0 0 0 0 0 0 + 103.9170 20.3275 -8.8065 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 20 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 18 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 17 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 15 14 3 0 0 0 0 + 17 6 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 23 2 0 0 0 0 + 21 22 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 103.9421 21.0658 -9.4613 N 0 0 0 0 0 1 0 0 0 0 0 0 + 102.7195 21.6017 -9.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8008 21.0359 -8.8106 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5391 22.9077 -10.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3097 23.5072 -9.9558 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1424 24.7387 -10.6017 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1883 25.3804 -11.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0447 26.6421 -11.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8127 27.2609 -12.0169 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6955 28.4401 -12.6746 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7348 29.0680 -13.2564 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9795 28.4636 -13.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0403 29.1446 -13.7468 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3402 28.7315 -13.7558 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.7526 27.6771 -13.3465 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2721 29.6971 -14.3570 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.4850 29.3667 -14.9181 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6841 29.7849 -14.0247 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.0926 27.2442 -12.5546 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3871 24.7015 -11.1320 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5944 23.4822 -10.5786 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 2 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 20 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 19 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 8 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 4 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + 105.9015 27.7643 -13.5050 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4500 28.8032 -13.9238 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1289 29.1846 -13.8419 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0971 28.4717 -13.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2913 27.3074 -12.5948 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2566 26.6509 -11.9579 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4676 25.4058 -11.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4041 24.7678 -10.5789 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5918 23.5300 -9.9698 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7976 22.9509 -9.8672 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0006 21.7487 -9.2016 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2470 21.2822 -8.9738 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.3439 22.0027 -9.4286 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.1887 23.1261 -10.1813 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9299 23.6289 -10.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7126 24.8208 -11.1307 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0064 27.2275 -12.0275 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8399 28.3861 -12.7309 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8410 29.0096 -13.3997 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2842 29.7929 -14.6083 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.6373 29.8888 -14.4696 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.5592 29.5878 -14.9897 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 16 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 15 10 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 6 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 4 2 0 0 0 0 + 19 18 1 0 0 0 0 + 22 20 1 0 0 0 0 + 22 21 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + 105.8088 27.8175 -13.4142 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3036 28.7686 -13.9687 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9722 29.1208 -13.9027 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9684 28.4197 -13.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2046 27.2893 -12.5623 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1976 26.6315 -11.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4321 25.3674 -11.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3895 24.7215 -10.5187 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6204 23.5143 -9.8544 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8407 22.9441 -9.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0141 21.8037 -9.0862 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2560 21.3651 -8.9615 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.3682 22.0755 -9.3588 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.1653 23.2079 -10.0470 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9223 23.7055 -10.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6849 24.8381 -11.0410 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9360 27.1914 -11.9597 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7305 28.3229 -12.6815 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7098 28.9452 -13.3629 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1050 29.7014 -14.7509 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.3197 29.4768 -15.2728 C 0 0 0 0 0 15 0 0 0 0 0 0 + 107.3697 29.5749 -15.1220 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 16 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 15 10 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 6 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 4 2 0 0 0 0 + 19 18 1 0 0 0 0 + 22 20 3 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 22 0 0 0 0 0 0 0 0999 V2000 + 105.8871 27.8618 -13.4137 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3980 28.8530 -13.9370 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0745 29.2063 -13.8881 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0580 28.5022 -13.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2779 27.3582 -12.5871 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2560 26.7042 -11.9402 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4718 25.4269 -11.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4072 24.7223 -10.7007 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5938 23.4946 -10.0914 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8299 23.0245 -9.7995 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0025 21.8111 -9.1720 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2483 21.4112 -8.9470 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.3552 22.1752 -9.2142 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1577 23.2953 -9.9271 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9621 23.7792 -10.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7443 24.9074 -11.0685 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9892 27.2572 -12.0208 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8010 28.3957 -12.7240 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7950 29.0302 -13.3923 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2349 29.7572 -14.7020 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5651 29.7087 -14.8351 C 0 0 0 0 0 15 0 0 0 0 0 0 + 107.4493 29.5535 -15.1565 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 16 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 15 10 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 6 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 4 2 0 0 0 0 + 19 18 1 0 0 0 0 + 22 20 3 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 25 0 0 0 0 0 0 0 0999 V2000 + 105.9014 27.6572 -13.5155 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5218 28.7403 -13.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2271 29.2084 -13.8146 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1316 28.5530 -13.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2687 27.3622 -12.5932 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2017 26.7833 -11.9608 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3333 25.5408 -11.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2496 24.9815 -10.5243 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3429 23.7762 -9.8674 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5294 23.0822 -9.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6172 21.8848 -9.1576 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7953 21.1895 -9.1401 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.8334 21.7279 -9.8530 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.7768 22.8864 -10.5132 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6838 23.5907 -10.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5480 24.8449 -11.1178 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9602 27.3884 -12.0804 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8521 28.5429 -12.7757 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9139 29.1291 -13.4268 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4463 29.6765 -14.5110 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.8834 29.3055 -14.7123 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3392 30.4058 -14.0242 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 16 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 10 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 6 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 4 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 2 1 0 0 0 0 + 21 20 1 0 0 0 0 + 21 22 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 24 0 0 0 0 0 0 0 0999 V2000 + 102.9417 19.3717 -8.6420 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3048 20.5531 -8.8965 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7077 20.8514 -8.9246 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.2568 22.1632 -8.6904 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0561 23.1109 -9.6564 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6891 23.5112 -10.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6030 24.6785 -10.8865 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4590 25.3302 -11.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4244 26.5555 -11.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2272 27.2380 -12.0940 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2881 28.4291 -12.8719 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3749 28.9235 -13.4217 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5098 28.2376 -13.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7125 28.7805 -13.6404 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0122 29.7338 -14.5400 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1895 30.4339 -15.1023 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4163 30.0079 -14.7589 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.0860 30.7545 -15.6311 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.0427 30.6988 -15.7237 C 0 0 0 0 0 15 0 0 0 0 0 0 + 103.5264 27.0903 -12.4836 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2969 24.7357 -10.6703 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3726 23.4626 -10.0344 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5191 22.7747 -9.8612 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4395 21.4481 -9.3959 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 23 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 8 21 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 13 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 20 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 18 17 3 0 0 0 0 + 20 9 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 24 0 0 0 0 0 0 0 0999 V2000 + 104.1633 21.1500 -10.0538 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1241 21.6616 -9.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5161 21.0150 -8.7167 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3416 21.3161 -8.2477 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4978 22.3207 -8.8969 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.4609 23.4187 -9.5670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7552 23.7362 -9.9809 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6468 24.8913 -10.7161 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6943 25.4881 -11.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5713 26.7290 -12.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3333 27.3619 -12.1915 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3194 28.5391 -12.9913 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3447 29.0423 -13.6396 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5414 28.4459 -13.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6351 28.9623 -14.0860 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.9228 29.9222 -14.9085 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0714 30.6528 -15.3300 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3030 30.0815 -15.4176 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.0456 30.9159 -16.1415 C 0 0 0 0 0 15 0 0 0 0 0 0 + 106.9868 30.8487 -16.2388 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6288 27.3321 -12.7192 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9036 24.8163 -11.2151 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0157 23.7212 -10.4189 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9142 23.1043 -9.8541 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 24 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 22 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 21 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 20 18 3 0 0 0 0 + 21 10 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 24 0 0 0 0 0 0 0 0999 V2000 + 105.0246 21.6107 -9.4848 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8265 21.7063 -9.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1250 20.8431 -9.1804 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0988 20.6686 -9.5013 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.8420 21.6514 -9.4619 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.1146 22.6907 -9.5355 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1954 23.4495 -10.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8736 24.6275 -10.8110 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8287 25.4165 -11.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4970 26.6840 -12.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2104 27.1505 -12.0405 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9730 28.3297 -12.6995 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8772 29.0869 -13.3375 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1420 28.6034 -13.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1225 29.3685 -13.9753 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4208 29.0240 -14.1947 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9592 27.9836 -13.9130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1557 29.9831 -15.0553 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.4198 29.9096 -15.4688 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.3580 29.8137 -15.6313 C 0 0 0 0 0 15 0 0 0 0 0 0 + 103.4429 27.4293 -12.7258 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0808 24.9258 -11.4109 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.4293 23.8146 -10.6345 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4754 23.0287 -10.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 24 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 22 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 14 21 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 2 0 0 0 0 + 19 18 3 0 0 0 0 + 21 10 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 25 0 0 0 0 0 0 0 0999 V2000 + 103.5617 21.0358 -9.1052 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6128 21.7701 -9.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3261 21.5910 -9.0820 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5772 22.7984 -9.3759 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5495 23.6902 -10.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3285 24.9250 -10.6352 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3893 25.5130 -11.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2274 26.7585 -12.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0032 27.3925 -12.1206 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8990 28.5708 -12.7949 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9335 29.1750 -13.4434 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1548 28.5795 -13.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2369 29.2557 -13.8750 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5420 28.8040 -13.9401 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9632 27.7375 -13.5631 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4684 29.7895 -14.5260 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.6139 29.4416 -15.2161 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.8562 29.8995 -14.2658 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2809 27.3725 -12.7003 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6016 24.8546 -11.2943 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8495 23.6300 -10.6590 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8089 23.0768 -10.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 20 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 19 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 2 0 0 0 0 + 16 18 1 0 0 0 0 + 16 14 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 8 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 5 1 0 0 0 0 + 22 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 23 0 0 0 0 0 0 0 0999 V2000 + 101.3791 21.3206 -8.7374 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4930 21.7357 -9.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6558 21.1550 -8.9786 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.9141 21.8447 -9.1643 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.9310 23.1153 -9.6802 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6878 23.7327 -10.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6700 24.9042 -10.8599 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5085 25.5379 -11.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4991 26.7505 -12.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3007 27.4439 -12.2492 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3522 28.5548 -13.0736 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4412 29.0139 -13.6475 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6061 28.3708 -13.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7637 28.8264 -13.8981 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0853 29.7824 -14.7494 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2619 30.5115 -15.3006 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4623 29.9279 -15.1382 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.1491 30.6865 -15.9298 C 0 0 0 0 0 15 0 0 0 0 0 0 + 107.1368 30.6401 -15.9805 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6352 27.3011 -12.5229 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3112 24.9905 -10.7224 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3243 23.7536 -10.0407 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5080 23.1026 -9.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 23 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 8 21 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 13 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 20 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 19 17 3 0 0 0 0 + 20 9 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 22 0 0 1 0 0 0 0 0999 V2000 + 105.0131 22.0998 -8.5447 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.9860 22.9356 -9.2327 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0965 23.4676 -9.9844 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.5122 24.7991 -11.0056 S 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8671 25.1498 -11.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4994 26.3619 -11.9306 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1456 26.7345 -11.9315 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7935 27.9090 -12.4948 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6279 28.7218 -13.1399 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9426 28.3657 -13.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8581 29.2588 -13.7583 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1684 29.0266 -13.9641 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.8235 28.0682 -13.6691 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8666 30.0768 -14.7240 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.9962 29.9133 -15.5573 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.2507 30.3272 -14.8016 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.3524 27.1771 -12.6258 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0893 24.2633 -10.7382 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7409 23.2315 -10.0933 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.1266 21.9801 -9.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8879 21.9808 -9.9561 N 0 0 0 0 0 1 0 0 0 0 0 0 + 102.6301 21.0060 -9.2338 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 1 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 18 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 10 17 1 0 0 0 0 + 11 10 1 0 0 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0 0 0 0 + 106.3531 29.4436 -15.0309 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9822 30.1924 -15.9262 C 0 0 0 0 0 15 0 0 0 0 0 0 + 107.1559 30.2643 -15.5981 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2979 26.9562 -12.5505 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1405 24.5855 -10.9755 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8181 23.4302 -10.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7224 22.5535 -9.8069 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0295 23.0869 -9.9230 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.1326 23.4725 -9.7887 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.5711 23.3988 -8.2206 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9357 22.5879 -8.7842 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 2 0 0 0 0 + 4 2 1 1 0 0 0 + 5 4 1 0 0 0 0 + 6 19 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 18 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 17 15 3 0 0 0 0 + 18 7 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 4 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 21 1 1 0 0 0 + 22 23 1 0 0 0 0 + 22 25 1 0 0 0 0 + 23 25 1 0 0 0 0 + 23 24 1 1 0 0 0 + 25 24 1 1 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 23 0 0 1 0 0 0 0 0999 V2000 + 106.7495 23.0428 -9.4668 N 0 0 0 0 0 1 0 0 0 0 0 0 + 105.1988 22.6870 -9.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5688 21.6138 -8.7127 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9612 23.2910 -9.8658 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.6553 24.5560 -10.8225 S 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9141 25.0491 -11.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7733 26.2359 -11.9688 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4381 26.7950 -12.0270 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2219 27.9800 -12.6218 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1603 28.6274 -13.2527 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3550 28.1170 -13.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4033 28.8577 -13.7998 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5645 29.8016 -14.6368 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6882 30.4083 -14.9900 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0926 30.0389 -15.1711 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.6372 30.8139 -16.1378 C 0 0 0 0 0 15 0 0 0 0 0 0 + 106.7507 30.7382 -15.9825 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7036 26.9224 -12.6130 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0414 24.3085 -10.5975 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5669 23.2560 -10.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0947 22.1784 -9.6859 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6209 22.5780 -9.9071 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.0252 21.4559 -9.0161 C 0 0 0 0 0 2 0 0 0 0 0 0 + 98.3668 21.4579 -9.2170 C 0 0 0 0 0 15 0 0 0 0 0 0 + 98.6043 21.4920 -8.9611 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 4 2 1 6 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 6 19 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 18 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 17 15 3 0 0 0 0 + 18 7 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 4 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 21 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 25 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 25 0 0 1 0 0 0 0 0999 V2000 + 99.6598 21.9729 -9.9001 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.2539 22.9569 -9.8489 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.5307 22.9028 -8.9771 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6339 22.4477 -9.9068 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4239 23.3955 -10.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9555 24.5434 -10.8486 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8261 25.3040 -11.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5249 26.5852 -12.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2007 27.0518 -12.0918 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9377 28.2553 -12.6542 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8932 29.0693 -13.2192 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1930 28.5718 -13.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1605 29.3925 -13.8009 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4425 29.0595 -13.9876 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.0173 28.0419 -13.6468 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2095 30.0490 -14.7817 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.3005 29.9625 -15.4652 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6456 30.1207 -14.7328 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.4852 27.3355 -12.7330 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3409 24.7490 -11.2450 S 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7191 23.3666 -10.3468 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.5773 22.4489 -9.8963 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0252 22.5887 -9.9937 N 0 0 0 0 0 1 0 0 0 0 0 0 + 104.0046 21.2256 -9.7299 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 3 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 2 1 0 0 0 0 + 5 21 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 20 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 12 19 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 8 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 6 0 0 0 + 22 24 2 0 0 0 0 + 23 22 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 24 0 0 1 0 0 0 0 0999 V2000 + 105.8640 23.3574 -10.7831 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.7484 22.7465 -10.2103 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6660 23.4973 -10.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6528 24.7285 -11.0823 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4736 25.1933 -11.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1506 26.4290 -11.9491 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8725 26.9824 -11.9090 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6567 28.1709 -12.5278 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6150 28.8898 -13.1031 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8615 28.3697 -13.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8664 29.1277 -13.7216 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1698 28.7517 -13.9189 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6946 27.7136 -13.5906 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9570 29.7942 -14.5482 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.4130 29.6007 -14.8698 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8403 30.5806 -14.1340 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1428 27.1276 -12.5678 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.2740 24.1586 -10.5857 S 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4596 23.0258 -10.0938 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.0713 21.7581 -9.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0064 20.8964 -9.1565 N 0 0 0 0 0 1 0 0 0 0 0 0 + 100.8936 21.5451 -9.0848 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 19 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 18 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 2 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 10 17 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 16 1 0 0 0 0 + 14 12 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 1 0 0 0 0 + 17 6 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 6 0 0 0 + 20 21 1 0 0 0 0 + 20 22 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 103.8060 22.6279 -9.4186 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.7581 23.3823 -10.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1159 24.5365 -10.8107 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0079 25.1715 -11.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0641 26.4519 -11.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8983 27.2363 -12.0657 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0395 28.4290 -12.7384 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1649 28.8496 -13.2783 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2683 28.0992 -13.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5042 28.4566 -13.6009 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.8747 29.4908 -14.3679 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1476 30.3619 -14.7468 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2946 29.4528 -14.8198 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.9978 30.1660 -15.6580 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1586 30.4033 -15.1445 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.2242 26.8955 -12.4429 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5631 24.4796 -10.6563 S 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4337 23.1525 -9.9032 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7699 21.9895 -9.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.4472 22.1350 -9.0982 N 0 0 0 0 0 1 0 0 0 0 0 0 + 101.3692 21.0009 -9.0025 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 18 2 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 17 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 16 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 1 0 0 0 0 + 16 5 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 21 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 20 20 0 0 0 0 0 0 0 0999 V2000 + 102.2763 20.7883 -8.9941 N 0 0 0 0 0 1 0 0 0 0 0 0 + 103.1407 21.7358 -9.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3306 21.5053 -9.5427 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4729 22.8756 -10.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2183 23.2548 -9.9299 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9140 24.5097 -10.4790 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.9931 25.0270 -11.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0373 26.2899 -11.7874 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8294 26.9859 -11.9802 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8555 28.1400 -12.6382 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9402 28.6284 -13.2133 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1241 27.9564 -13.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3193 28.4543 -13.4920 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5481 29.5419 -14.2878 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7209 30.2976 -14.7599 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9927 29.8043 -14.4615 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.5779 30.4508 -15.5208 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.7107 30.6730 -15.1119 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1725 26.7925 -12.3141 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4239 24.1536 -10.6697 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 2 0 0 0 0 + 4 2 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 20 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 19 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 16 1 0 0 0 0 + 19 8 1 0 0 0 0 + 20 4 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 104.2659 16.6000 -7.9663 N 0 0 0 0 0 1 0 0 0 0 0 0 + 104.9431 17.7062 -8.7233 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1206 18.9244 -9.3294 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.2480 19.9380 -9.0187 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9279 21.2728 -8.9501 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6534 21.5035 -9.4213 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.1278 22.7411 -9.3121 N 0 0 1 0 0 0 0 0 0 0 0 0 + 104.7187 23.9477 -9.0147 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.9174 24.7324 -10.0288 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8117 24.9684 -11.0338 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.2565 25.8721 -11.9613 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4411 26.9260 -12.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9760 28.0353 -12.9461 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4445 28.2808 -12.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8963 29.4871 -12.5989 N 0 0 0 0 0 1 0 0 0 0 0 0 + 106.2500 27.6032 -13.0257 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1560 29.0633 -13.4113 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8011 29.1444 -13.2569 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3339 28.0895 -12.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9938 27.8599 -12.3561 N 0 0 0 0 0 2 0 0 0 0 0 0 + 99.8343 26.6794 -11.7464 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0852 26.1825 -11.5180 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0221 26.9707 -12.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3251 23.6102 -11.3917 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.0114 22.8857 -12.1416 F 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8978 22.9104 -10.0281 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8454 20.5235 -9.9660 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9694 19.3428 -9.5075 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 1 0 0 0 + 4 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 1 1 0 0 0 + 7 26 1 6 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 6 0 0 0 + 10 9 1 0 0 0 0 + 12 23 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 14 2 0 0 0 0 + 17 18 1 0 0 0 0 + 17 13 2 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 19 23 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 25 1 1 0 0 0 + 24 10 1 0 0 0 0 + 24 26 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 6 1 0 0 0 0 + 28 3 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 35 0 0 1 0 0 0 0 0999 V2000 + 100.1860 26.0474 -10.2663 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8239 26.8237 -11.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6066 27.4115 -12.0208 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.3705 26.9781 -13.2621 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4541 27.0864 -14.1452 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5791 27.4106 -13.9767 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4793 28.4322 -12.9897 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0865 29.7210 -13.3302 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.2396 29.8453 -14.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2207 28.7431 -14.1865 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4381 29.4730 -14.4908 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.8182 28.9958 -14.1695 C 0 0 1 0 0 3 0 0 0 0 0 0 + 109.2977 29.1580 -13.1973 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.5412 27.9171 -13.8034 C 0 0 2 0 0 3 0 0 0 0 0 0 + 110.3640 26.7458 -14.9621 N 0 0 1 0 0 0 0 0 0 0 0 0 + 111.5633 26.5825 -15.1786 C 0 0 0 0 0 3 0 0 0 0 0 0 + 112.4843 27.7195 -14.0919 C 0 0 0 0 0 2 0 0 0 0 0 0 + 113.4236 27.7972 -14.6594 O 0 0 0 0 0 0 0 0 0 0 0 0 + 112.9110 27.0461 -15.4650 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.2387 26.5915 -14.3450 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.9370 27.6153 -13.8375 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.9494 30.3972 -15.3872 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7359 31.1350 -16.2475 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.3492 31.5061 -17.3109 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.0179 32.8419 -17.8387 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.5199 33.3425 -16.9488 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.8970 32.3995 -16.0141 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.6350 30.6214 -15.1651 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5162 28.4580 -12.0442 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 3 0 0 0 0 + 3 2 1 6 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 2 0 0 0 0 + 7 29 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 6 0 0 0 + 11 12 1 0 0 0 0 + 12 21 1 0 0 0 0 + 12 13 1 1 0 0 0 + 14 13 1 6 0 0 0 + 15 16 1 1 0 0 0 + 15 20 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 16 1 0 0 0 0 + 19 18 1 0 0 0 0 + 21 20 1 6 0 0 0 + 21 14 1 0 0 0 0 + 22 28 1 0 0 0 0 + 22 11 1 0 0 0 0 + 23 27 1 0 0 0 0 + 23 22 1 1 0 0 0 + 24 25 1 6 0 0 0 + 24 23 1 0 0 0 0 + 24 27 1 0 0 0 0 + 25 26 1 0 0 0 0 + 27 26 1 6 0 0 0 + 28 9 2 0 0 0 0 + 29 3 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 33 35 0 0 1 0 0 0 0 0999 V2000 + 106.2020 21.2594 -7.8103 N 0 0 0 0 0 1 0 0 0 0 0 0 + 106.2772 20.0104 -8.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1171 19.3808 -8.4702 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0088 19.6474 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O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1652 27.2409 -11.5318 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5450 27.6001 -11.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2777 27.2328 -10.4699 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6531 26.4197 -9.5864 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.9646 28.3912 -12.6017 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.2117 28.6811 -12.6449 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.5068 29.1454 -13.0442 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 38 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 34 2 0 0 0 0 + 6 7 2 0 0 0 0 + 7 29 1 0 0 0 0 + 8 7 1 6 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 17 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 18 1 1 0 0 0 + 19 20 1 0 0 0 0 + 19 17 1 0 0 0 0 + 20 22 1 0 0 0 0 + 21 20 1 0 0 0 0 + 23 10 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 27 2 0 0 0 0 + 26 25 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 8 1 0 0 0 0 + 28 23 2 0 0 0 0 + 29 30 2 0 0 0 0 + 31 29 1 0 0 0 0 + 32 6 1 0 0 0 0 + 32 31 1 0 0 0 0 + 33 32 2 0 0 0 0 + 35 34 1 0 0 0 0 + 35 36 1 0 0 0 0 + 36 37 1 0 0 0 0 + 38 35 2 0 0 0 0 + 39 38 1 0 0 0 0 + 40 39 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 40 43 0 0 0 0 0 0 0 0999 V2000 + 107.4015 25.3193 -12.0314 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.7023 26.6973 -12.0469 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6573 27.4361 -12.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3036 26.9598 -12.2737 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1892 27.7055 -12.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7845 27.2445 -12.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4039 26.0892 -11.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1844 24.9961 -11.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3982 24.5957 -10.0690 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2338 23.5602 -10.0586 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7533 22.8685 -8.9213 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7796 21.8483 -8.8470 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7263 20.4332 -9.4985 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6804 19.8223 -8.7119 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7291 18.7555 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0 + 35 34 2 0 0 0 0 + 35 38 1 0 0 0 0 + 36 35 1 0 0 0 0 + 37 36 1 0 0 0 0 + 38 3 2 0 0 0 0 + 39 38 1 0 0 0 0 + 39 40 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 30 0 0 1 0 0 0 0 0999 V2000 + 105.6005 24.3506 -10.1927 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.4485 25.2951 -10.4842 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2244 24.6315 -10.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1362 23.4163 -9.9312 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0198 22.7301 -9.9006 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9906 21.4097 -9.4496 F 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9747 23.3127 -10.4114 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0569 24.5891 -10.9888 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1542 25.2562 -11.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1595 26.5663 -11.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9847 27.2975 -12.0326 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9940 28.4530 -12.7664 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0993 28.9784 -13.2971 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2458 28.3097 -13.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4197 28.9222 -13.4677 N 0 0 0 0 0 2 0 0 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0 0 0 0 + 102.9404 26.1415 -11.4144 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3137 27.1516 -12.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2203 28.4659 -13.1796 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3683 27.8392 -13.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.4443 28.8554 -13.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.6901 28.5453 -13.3228 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.8199 29.3517 -13.5723 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.7136 30.4647 -13.8105 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.4744 31.0330 -13.8476 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.3611 30.1992 -13.6253 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.4914 26.4570 -13.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.7709 25.7413 -13.4196 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 24 1 0 0 0 0 + 3 2 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 16 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 15 1 0 0 0 0 + 7 6 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 2 0 0 0 0 + 12 13 1 0 0 0 0 + 14 12 1 0 0 0 0 + 15 9 1 0 0 0 0 + 15 14 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 18 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1 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 6 0 0 0 + 21 26 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 23 2 0 0 0 0 + 27 10 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 108.7696 22.5320 -12.7836 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.1424 22.7940 -12.6594 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.4998 23.8826 -13.0017 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5037 24.5662 -12.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6708 25.6312 -12.8193 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4840 26.0305 -12.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6566 25.4257 -11.4461 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4974 25.9633 -11.6372 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6091 27.1263 -12.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7313 28.0696 -12.3638 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2305 29.1531 -12.9729 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4854 29.2796 -13.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9985 30.1974 -14.4156 F 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3079 28.2445 -13.4816 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8629 27.1309 -12.7456 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.2839 24.0411 -10.9879 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9952 23.0264 -10.5700 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.0781 22.8559 -9.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2683 23.8747 -8.3911 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.6324 23.6460 -7.1481 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5272 22.5726 -6.5171 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2053 21.5228 -7.1685 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.8602 21.5541 -8.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2683 20.1893 -9.3059 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5730 22.1165 -11.5278 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 1 0 0 0 + 2 25 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 16 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 14 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 15 14 1 1 0 0 0 + 15 6 1 0 0 0 0 + 15 9 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 1 0 0 0 + 18 23 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 17 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 39 41 0 0 1 0 0 0 0 0999 V2000 + 104.9172 30.5842 -14.4109 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.0618 30.3493 -13.4574 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8281 29.0620 -13.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5916 28.4598 -13.1773 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.3671 27.3650 -12.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9390 26.9493 -12.2270 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.4904 25.8643 -11.7507 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.1157 24.6157 -11.6365 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.0980 24.0080 -10.4140 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4738 22.6526 -10.9724 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1630 21.6753 -10.2157 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7941 21.3616 -9.9581 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7651 20.5883 -8.8986 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7018 21.3697 -7.9578 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9283 22.3755 -7.9053 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8909 19.9821 -7.2788 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0000 18.6301 -8.1693 N 0 0 0 0 0 15 0 0 0 0 0 0 + 104.9424 19.2348 -6.6548 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6846 20.0774 -5.6738 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3843 19.5468 -5.1346 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.1510 19.6259 -4.5151 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.1067 22.7320 -12.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0229 21.9138 -12.8387 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8833 21.9733 -13.5392 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5053 23.0636 -14.0698 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4912 24.2443 -13.8276 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8307 23.9203 -12.6045 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0614 26.1137 -11.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4330 25.4620 -10.7011 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7715 27.2972 -11.8858 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.7859 27.8609 -12.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7446 28.8758 -12.9001 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4113 26.9141 -11.4680 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.6415 27.4166 -11.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6839 26.7877 -10.9615 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2754 25.7857 -10.0427 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.8515 28.5058 -12.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.1044 29.0054 -12.1216 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.4976 29.7369 -13.0146 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 37 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 33 2 0 0 0 0 + 6 5 1 1 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 28 1 6 0 0 0 + 8 9 1 1 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 16 1 0 0 0 0 + 16 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 21 1 0 0 0 0 + 22 10 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 22 2 0 0 0 0 + 27 8 1 0 0 0 0 + 28 29 2 0 0 0 0 + 30 28 1 0 0 0 0 + 31 6 1 0 0 0 0 + 31 30 1 0 0 0 0 + 32 31 2 0 0 0 0 + 34 33 1 0 0 0 0 + 34 35 1 0 0 0 0 + 35 36 1 0 0 0 0 + 37 38 1 0 0 0 0 + 37 34 2 0 0 0 0 + 39 38 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 30 0 0 1 0 0 0 0 0999 V2000 + 103.1363 30.5024 -12.9069 F 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6472 29.4107 -12.7436 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.1732 29.2342 -12.5677 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.7633 28.1609 -12.8526 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4919 27.2179 -12.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4771 26.0747 -12.7654 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3844 25.2195 -12.4940 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3457 25.9769 -12.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5902 25.6476 -11.8299 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1893 24.4553 -11.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3641 23.3692 -11.0800 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.9687 22.2041 -10.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3431 20.9653 -10.2446 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7345 21.3717 -10.1495 F 0 0 0 0 0 15 0 0 0 0 0 0 + 104.8472 19.8218 -10.2321 F 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6526 20.7602 -9.8956 F 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3608 22.1619 -10.5327 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.0920 23.2257 -10.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.5264 23.3143 -10.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.2776 24.2167 -11.1638 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.5917 24.3638 -10.9502 C 0 0 0 0 0 3 0 0 0 0 0 0 + 111.1833 23.6565 -9.8308 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.4489 22.6596 -9.2445 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.2094 22.6488 -9.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.3222 22.0667 -7.9564 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5681 24.2780 -11.4581 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8686 27.2461 -12.4309 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.5905 28.4385 -12.8104 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 27 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 17 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 24 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 22 2 0 0 0 0 + 22 23 1 0 0 0 0 + 24 23 2 0 0 0 0 + 24 25 1 0 0 0 0 + 26 10 2 0 0 0 0 + 26 18 1 0 0 0 0 + 27 28 1 6 0 0 0 + 27 8 1 0 0 0 0 + 28 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 26 28 0 0 1 0 0 0 0 0999 V2000 + 107.8262 21.5044 -12.2919 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.3686 23.0247 -12.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2156 23.5080 -12.4260 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.7997 24.8252 -12.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4373 25.2104 -12.5024 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9260 26.4380 -12.6326 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5118 27.5461 -13.1034 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6077 28.4399 -13.2030 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3961 28.0647 -12.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3285 28.8181 -12.6342 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3017 28.0918 -12.1548 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3378 26.7776 -11.6977 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.3484 26.1904 -11.2460 F 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4806 26.0759 -11.9002 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5887 26.7507 -12.3242 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.7924 25.7072 -12.3024 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.9959 25.1759 -12.0208 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.9907 26.2566 -11.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.2980 27.2405 -12.3831 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.8507 28.2076 -11.1684 C 0 0 0 0 0 1 0 0 0 0 0 0 + 110.7895 27.7777 -10.0907 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.5432 27.1340 -10.1378 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.5604 26.2665 -10.4358 C 0 0 2 0 0 3 0 0 0 0 0 0 + 109.6029 25.4329 -9.7983 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 108.3731 23.8899 -12.2352 C 0 0 2 0 0 3 0 0 0 0 0 0 + 109.7877 23.5090 -12.5086 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 25 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 16 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 6 15 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 12 2 0 0 0 0 + 15 14 1 6 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 6 0 0 0 + 18 23 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 21 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 23 24 1 6 0 0 0 + 25 26 1 6 0 0 0 + 25 17 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 34 0 0 1 0 0 0 0 0999 V2000 + 109.1367 30.4054 -14.4575 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.6579 29.3066 -13.6875 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3064 29.2440 -13.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5504 30.3065 -14.1862 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1477 30.1260 -14.4466 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5847 29.1209 -13.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3108 28.1466 -13.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6824 28.2065 -12.9798 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.4474 27.2125 -12.1715 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.3964 27.7487 -11.2047 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.8799 26.0785 -12.8489 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.9229 24.9743 -11.9988 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.7888 23.7594 -12.4931 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.1029 24.0448 -12.7579 N 0 0 0 0 0 2 0 0 0 0 0 0 + 110.2565 25.5307 -13.1359 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.0941 26.2909 -13.5837 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5304 27.1848 -12.5491 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2172 27.5567 -12.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1213 26.9721 -12.3433 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9461 25.7038 -11.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8782 24.7547 -11.6546 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1703 23.6926 -11.3676 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9740 23.9571 -10.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1825 23.1729 -9.9426 N 0 0 0 0 0 2 0 0 0 0 0 0 + 98.9587 23.7131 -9.6934 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.6212 24.9467 -9.9441 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.5492 25.7871 -10.7254 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.7650 25.2297 -11.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1752 28.8205 -13.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2350 29.4769 -13.8826 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 8 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 29 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 17 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 6 0 0 0 + 11 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 11 1 0 0 0 0 + 18 17 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 28 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 0 0 0 0 + 26 25 2 0 0 0 0 + 27 26 1 0 0 0 0 + 28 23 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 18 1 0 0 0 0 + 30 29 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 33 0 0 1 0 0 0 0 0999 V2000 + 112.8638 31.3145 -18.3976 C 0 0 0 0 0 1 0 0 0 0 0 0 + 112.0574 31.9349 -17.4625 O 0 0 0 0 0 0 0 0 0 0 0 0 + 111.1642 31.2667 -17.0707 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.6151 31.4372 -15.7115 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.4748 30.8214 -15.0466 N 0 0 0 0 0 0 0 0 0 0 0 0 + 109.8454 30.0982 -14.0510 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.8190 29.3369 -13.4714 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5027 29.1773 -14.3157 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.5805 29.9430 -13.3954 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.2766 29.5231 -13.5368 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.8565 28.2609 -13.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5687 27.2290 -13.0632 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4480 28.2025 -13.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6632 29.1920 -13.6726 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4495 28.8975 -13.2527 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3788 27.7031 -12.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3076 27.1051 -11.9564 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5806 25.8320 -11.3726 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8560 25.2351 -11.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1347 23.9642 -10.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3941 23.7563 -10.0756 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7143 22.6469 -9.3336 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8944 21.4911 -9.2535 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5707 21.8380 -9.5863 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1866 23.0351 -10.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8196 23.3293 -10.3612 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.8858 25.9343 -11.9834 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6751 27.2307 -12.5272 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.4861 29.7147 -15.6533 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.2827 31.0149 -15.8096 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 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3 0 0 0 0 0 0 + 107.6500 29.0536 -14.0823 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.6010 29.7870 -13.5937 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.3469 29.4544 -13.6628 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.8248 28.1494 -13.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4633 27.0426 -13.3316 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4465 28.1941 -13.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7073 29.2103 -13.5919 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4880 28.8939 -13.1802 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4263 27.7083 -12.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3376 27.1076 -11.8929 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6102 25.8891 -11.2681 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8701 25.2485 -11.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1476 23.9703 -10.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4326 23.6088 -10.2444 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7265 22.4612 -9.5104 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7865 21.5170 -9.2173 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4699 21.9306 -9.4381 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1339 23.1861 -10.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9021 23.6555 -9.9016 F 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8762 25.8825 -12.0331 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6778 27.2076 -12.5128 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.2945 30.2175 -13.3970 C 0 0 1 0 0 0 0 0 0 0 0 0 + 108.6813 31.1419 -14.8945 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 30 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 1 6 0 0 0 + 7 29 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 29 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 13 1 0 0 0 0 + 13 28 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 16 2 0 0 0 0 + 16 28 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 25 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 24 2 0 0 0 0 + 27 19 2 0 0 0 0 + 28 27 1 0 0 0 0 + 30 29 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 32 0 0 1 0 0 0 0 0999 V2000 + 111.6262 28.9990 -19.3490 C 0 0 0 0 0 1 0 0 0 0 0 0 + 110.8282 29.0819 -17.9730 O 0 0 0 0 0 0 0 0 0 0 0 0 + 109.9400 29.5892 -18.1581 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.0897 31.0550 -17.2945 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.3150 31.1987 -16.1893 N 0 0 0 0 0 0 0 0 0 0 0 0 + 109.7073 30.3889 -15.3739 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.5393 30.3447 -13.9888 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9821 30.2320 -14.1273 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5175 28.7944 -13.3728 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0929 28.7299 -13.7736 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5325 27.5400 -13.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0260 26.3080 -13.0740 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1167 27.7563 -13.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5770 28.7747 -13.9914 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4328 28.8347 -13.6255 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0206 27.8072 -12.8561 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8161 27.5428 -12.3145 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6883 26.3190 -11.5807 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7624 25.3926 -11.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6467 24.2051 -10.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4418 23.7288 -10.1222 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3330 22.4053 -9.4096 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5372 21.5927 -9.0932 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6839 22.2199 -9.4076 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7278 23.5185 -10.1016 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9514 25.8134 -11.9361 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0919 27.0615 -12.7166 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.2199 30.8869 -15.2848 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7944 30.9493 -16.5114 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 11 1 0 0 0 0 + 13 27 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 16 2 0 0 0 0 + 16 27 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 25 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 19 2 0 0 0 0 + 27 26 1 6 0 0 0 + 28 8 1 0 0 0 0 + 29 5 1 0 0 0 0 + 29 28 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 34 38 0 0 1 0 0 0 0 0999 V2000 + 103.3868 20.1974 -8.6113 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.0947 21.4826 -9.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0842 22.4300 -9.5453 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7700 23.6635 -10.0785 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4489 23.8710 -10.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0502 25.0937 -11.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7639 25.5599 -11.3450 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3505 26.7337 -11.9546 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2870 27.4833 -12.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2241 28.6699 -13.2116 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3882 29.2039 -13.5319 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2169 28.3416 -13.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5652 28.6543 -13.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2503 27.8075 -12.9171 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0274 29.8501 -13.4359 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4194 30.2889 -13.3618 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4080 29.5268 -14.0319 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.0342 30.4911 -15.0420 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.4307 30.1278 -15.3381 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.5732 28.7329 -15.4920 N 0 0 0 0 0 0 0 0 0 0 0 0 + 110.7014 28.4755 -16.2115 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.9719 28.6668 -17.4734 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.3277 28.9270 -18.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 + 112.8086 30.0122 -18.1353 C 0 0 0 0 0 2 0 0 0 0 0 0 + 113.8876 29.9604 -19.1078 C 0 0 0 0 0 2 0 0 0 0 0 0 + 114.8331 29.2457 -19.1816 C 0 0 0 0 0 2 0 0 0 0 0 0 + 114.2232 27.8938 -19.0655 C 0 0 0 0 0 2 0 0 0 0 0 0 + 113.0049 27.8438 -18.6185 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.4091 28.0462 -14.2353 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.4225 28.8207 -13.2354 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5580 27.1615 -12.4879 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.9182 25.9274 -11.8795 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5942 23.1210 -9.8673 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8339 21.8832 -9.3274 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 33 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 31 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 31 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 2 0 0 0 0 + 15 16 1 0 0 0 0 + 15 13 1 0 0 0 0 + 17 16 1 1 0 0 0 + 17 30 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 20 29 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 23 2 0 0 0 0 + 29 30 1 0 0 0 0 + 31 32 1 1 0 0 0 + 32 6 2 0 0 0 0 + 33 34 2 0 0 0 0 + 34 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 35 39 0 0 1 0 0 0 0 0999 V2000 + 98.9553 22.3377 -9.2652 C 0 0 0 0 0 1 0 0 0 0 0 0 + 99.9142 23.1874 -9.8762 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1943 22.7321 -9.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4722 21.4580 -9.3455 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7848 21.0160 -9.1346 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6706 21.9805 -9.3369 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3197 23.1992 -9.9703 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1355 23.6077 -10.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8446 24.8754 -11.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6387 25.5254 -11.1579 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4126 26.7438 -11.8107 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5050 27.4093 -12.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6582 28.5070 -13.1025 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8775 28.7624 -13.5277 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4920 27.8553 -13.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8221 27.7053 -13.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4269 26.4248 -13.0697 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5304 28.7611 -13.8045 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8298 29.0362 -13.7740 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5785 30.0533 -14.5320 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.6343 30.6663 -15.8002 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.5006 32.0352 -15.6400 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.5920 31.4384 -15.5133 N 0 0 0 0 0 0 0 0 0 0 0 0 + 110.4908 32.2277 -16.0678 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.8802 32.4941 -17.0502 C 0 0 0 0 0 3 0 0 0 0 0 0 + 111.8104 33.3271 -17.8094 C 0 0 1 0 0 3 0 0 0 0 0 0 + 112.7133 33.2656 -18.4081 C 0 0 0 0 0 2 0 0 0 0 0 0 + 113.3198 34.1246 -19.2257 C 0 0 2 0 0 3 0 0 0 0 0 0 + 113.8618 34.1858 -20.0478 C 0 0 0 0 0 1 0 0 0 0 0 0 + 112.9840 33.8031 -19.4794 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.8406 34.1387 -18.0809 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.6430 30.9816 -14.2469 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.3266 30.4868 -13.6566 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6977 26.8748 -12.3920 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.8534 25.6363 -11.6786 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 8 3 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 34 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 19 2 0 0 0 0 + 18 16 1 0 0 0 0 + 20 19 1 1 0 0 0 + 20 33 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 0 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0 0 + 103.0739 26.2370 -11.5372 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5301 27.2964 -12.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 1 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 6 0 0 0 + 11 16 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 8 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 5 1 0 0 0 0 + 19 2 1 1 0 0 0 + 19 33 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 33 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 2 0 0 0 0 + 26 31 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 2 0 0 0 0 + 30 29 1 0 0 0 0 + 31 30 2 0 0 0 0 + 32 25 2 0 0 0 0 + 33 32 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 35 39 0 0 1 0 0 0 0 0999 V2000 + 104.5234 29.8242 -13.8347 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2062 28.7905 -13.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1484 27.9929 -12.7043 N 0 0 0 0 0 2 0 0 0 0 0 0 + 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0 0 0 + 15 16 1 0 0 0 0 + 16 11 2 0 0 0 0 + 17 18 1 0 0 0 0 + 19 35 1 0 0 0 0 + 20 19 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 25 24 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 2 0 0 0 0 + 26 32 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 2 0 0 0 0 + 30 29 1 0 0 0 0 + 30 31 1 0 0 0 0 + 32 33 1 0 0 0 0 + 32 30 2 0 0 0 0 + 34 25 2 0 0 0 0 + 35 22 1 0 0 0 0 + 35 34 1 6 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 34 38 0 0 1 0 0 0 0 0999 V2000 + 105.3891 27.1069 -13.2819 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7711 28.2517 -13.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3882 29.5365 -13.2285 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6330 29.8664 -12.8944 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7050 29.1451 -13.4928 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.6837 30.1058 -14.1539 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.1985 29.5660 -13.9904 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.1132 28.1274 -14.3133 N 0 0 0 0 0 0 0 0 0 0 0 0 + 111.4164 27.8055 -14.6944 C 0 0 0 0 0 3 0 0 0 0 0 0 + 112.0997 27.8600 -15.7478 C 0 0 0 0 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21.4228 -9.1767 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0941 21.9616 -9.3444 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8595 23.2732 -9.9263 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.6856 23.8318 -9.8292 F 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7559 25.8514 -11.8825 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6577 27.1868 -12.4566 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 19 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 1 0 0 0 + 5 18 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 17 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 11 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 34 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 22 2 0 0 0 0 + 22 34 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 2 0 0 0 0 + 26 31 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 1 0 0 0 0 + 30 29 1 0 0 0 0 + 31 32 1 0 0 0 0 + 31 30 2 0 0 0 0 + 33 25 2 0 0 0 0 + 34 33 1 6 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 32 31 0 0 1 0 0 0 0 0999 V2000 + 100.3235 23.8753 -10.3135 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.5007 24.2863 -10.6617 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6047 25.3975 -11.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5938 26.2008 -11.5876 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7171 27.3662 -12.2311 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7859 27.7238 -12.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0886 28.7976 -13.2822 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2490 29.0238 -13.2376 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7401 27.9133 -12.5775 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.6018 27.8855 -12.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9592 27.0747 -12.1058 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0729 29.0723 -12.5524 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0710 29.4848 -12.6159 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.2159 29.4487 -13.2124 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.6092 30.0980 -13.6859 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1717 29.1396 -14.1952 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5260 28.2707 -13.5089 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7983 27.1300 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104.9937 28.6081 -13.5223 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1746 28.5600 -14.1441 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3128 28.5479 -13.2925 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.5108 28.0684 -13.0625 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.6222 28.9614 -13.5723 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.2567 29.8244 -14.6431 N 0 0 0 0 0 0 0 0 0 0 0 0 + 110.4742 30.1610 -15.2147 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.2677 29.9473 -15.9486 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.0933 30.4546 -17.1469 N 0 0 0 0 0 0 0 0 0 0 0 0 + 109.5260 30.5899 -17.6195 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.5718 30.5167 -17.6726 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.1328 30.2808 -18.3277 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.0671 30.3154 -18.8017 O 0 0 0 0 0 1 0 0 0 0 0 0 + 110.3302 29.9377 -18.5969 C 0 0 1 0 0 3 0 0 0 0 0 0 + 110.9738 29.5694 -20.1213 C 0 0 0 0 0 1 0 0 0 0 0 0 + 111.4084 30.5265 -18.0388 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.3672 30.6560 -14.2398 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3924 30.1366 -13.1492 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1030 26.8540 -12.0734 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.1893 25.6147 -11.4004 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 30 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 30 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 2 0 0 0 0 + 12 10 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 6 0 0 0 + 14 29 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 28 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 1 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 1 0 0 0 + 24 22 1 0 0 0 0 + 25 26 1 6 0 0 0 + 25 27 1 0 0 0 0 + 25 21 1 0 0 0 0 + 27 20 1 0 0 0 0 + 28 29 1 0 0 0 0 + 30 31 1 1 0 0 0 + 31 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 34 0 0 1 0 0 0 0 0999 V2000 + 112.3483 22.4754 -11.1121 C 0 0 0 0 0 1 0 0 0 0 0 0 + 112.2673 23.5349 -11.5978 O 0 0 0 0 0 0 0 0 0 0 0 0 + 111.9065 24.9500 -11.8893 C 0 0 2 0 0 3 0 0 0 0 0 0 + 111.4785 24.9305 -11.8664 O 0 0 0 0 0 1 0 0 0 0 0 0 + 111.9191 25.0462 -13.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 + 112.2540 24.3199 -14.3103 C 0 0 0 0 0 3 0 0 0 0 0 0 + 112.0043 25.1459 -15.0581 C 0 0 0 0 0 3 0 0 0 0 0 0 + 111.7041 26.3040 -14.7859 O 0 0 0 0 0 0 0 0 0 0 0 0 + 111.6352 26.2946 -13.8102 C 0 0 0 0 0 0 0 0 0 0 0 0 + 111.0941 27.5095 -13.4378 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.7150 27.5083 -13.0280 N 0 0 0 0 0 0 0 0 0 0 0 0 + 109.2068 28.2810 -13.7931 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.8600 29.1235 -13.1485 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1588 28.2477 -12.2209 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.5117 27.0865 -12.9784 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1370 27.1361 -12.7238 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3943 28.1433 -13.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8141 29.0228 -13.9465 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9776 28.0113 -12.9361 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0880 28.9430 -13.2736 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9085 28.4895 -12.8154 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9578 27.2978 -12.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9643 26.5123 -11.6216 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3781 25.3385 -10.9977 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6707 24.9332 -11.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0624 23.7078 -10.5685 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0813 23.0321 -9.8392 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.6334 25.7254 -11.6801 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2868 26.9492 -12.2481 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.2300 27.6712 -11.2518 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.5528 28.1683 -11.7584 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 6 0 0 0 + 3 2 1 0 0 0 0 + 5 3 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 5 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 31 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 6 0 0 0 + 14 30 1 0 0 0 0 + 15 16 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 29 1 0 0 0 0 + 20 19 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 25 24 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 0 0 0 0 + 28 25 2 0 0 0 0 + 29 22 1 0 0 0 0 + 29 28 1 6 0 0 0 + 31 30 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 32 35 0 0 1 0 0 0 0 0999 V2000 + 116.5400 19.9724 -9.9361 C 0 0 0 0 0 1 0 0 0 0 0 0 + 115.6642 20.6849 -10.8325 C 0 0 0 0 0 2 0 0 0 0 0 0 + 114.7680 21.4008 -10.2054 O 0 0 0 0 0 0 0 0 0 0 0 0 + 114.1069 22.0214 -10.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 114.3536 21.7884 -11.8199 O 0 0 0 0 0 0 0 0 0 0 0 0 + 112.9953 22.9864 -10.6409 C 0 0 2 0 0 3 0 0 0 0 0 0 + 112.3541 24.0015 -11.1204 N 0 0 0 0 0 2 0 0 0 0 0 0 + 111.5716 24.5676 -9.9088 C 0 0 2 0 0 3 0 0 0 0 0 0 + 110.6148 25.7568 -9.8046 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.5535 25.4183 -11.0862 N 0 0 0 0 0 4 0 0 0 0 0 0 + 109.5316 24.5643 -12.1809 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.3994 24.6022 -12.8201 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3524 25.3750 -11.6782 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6338 25.9074 -12.3790 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.2768 26.3327 -12.3520 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7610 27.2564 -13.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3974 27.7939 -13.6085 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3223 27.5297 -12.7963 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7109 28.6001 -13.1893 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4224 28.5469 -12.8079 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0963 27.3997 -12.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9062 26.8823 -11.7086 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.9021 25.6407 -11.3475 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0591 24.9016 -11.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9072 23.6822 -10.9235 O 0 0 0 0 0 0 0 0 0 0 0 0 + 99.6439 23.1689 -10.7440 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.2957 25.4771 -11.7492 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3145 26.7105 -12.2447 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.2059 25.2138 -12.4022 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.7979 26.8129 -10.7359 C 0 0 0 0 0 1 0 0 0 0 0 0 + 111.6442 24.5081 -8.9238 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.8329 22.9049 -9.5368 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 4 1 1 0 0 0 + 6 32 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 1 0 0 0 + 8 31 1 0 0 0 0 + 10 30 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 29 1 0 0 0 0 + 12 11 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 28 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 27 24 2 0 0 0 0 + 28 21 1 0 0 0 0 + 28 27 1 1 0 0 0 + 29 13 1 1 0 0 0 + 29 10 1 0 0 0 0 + 32 31 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 33 0 0 1 0 0 0 0 0999 V2000 + 114.6036 22.0203 -14.1385 C 0 0 0 0 0 1 0 0 0 0 0 0 + 114.3974 23.2114 -13.5045 O 0 0 0 0 0 0 0 0 0 0 0 0 + 113.4061 23.8264 -13.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 + 112.8769 23.3995 -14.6007 O 0 0 0 0 0 0 0 0 0 0 0 0 + 112.8628 24.9973 -12.8403 C 0 0 2 0 0 3 0 0 0 0 0 0 + 113.3035 24.9945 -11.6024 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.2822 25.7785 -10.6755 S 0 0 0 0 0 0 0 0 0 0 0 0 + 111.5504 26.5092 -11.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.4763 27.5066 -11.5281 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.1166 27.2828 -12.3014 N 0 0 0 0 0 1 0 0 0 0 0 0 + 108.9797 26.5364 -13.6077 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7743 26.2640 -14.1248 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8870 26.6305 -12.9658 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.0958 26.8482 -12.3568 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7346 26.6760 -12.5590 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0971 27.6101 -13.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6734 28.3175 -14.0275 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7169 27.6377 -12.8143 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9811 28.6637 -13.1718 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7879 28.3849 -12.6435 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6879 27.1538 -12.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.6341 26.4474 -11.4599 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.8685 25.1655 -10.9882 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1048 24.6939 -10.9196 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3226 23.5342 -10.2425 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2305 22.8147 -9.8249 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.1471 25.3662 -11.4840 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9347 26.6341 -12.1020 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.6178 26.5182 -12.0504 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.9283 27.0281 -12.4205 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.8803 25.9980 -12.7392 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 3 1 1 0 0 0 + 5 31 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 30 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 29 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 28 1 0 0 0 0 + 19 18 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 27 24 2 0 0 0 0 + 28 21 1 0 0 0 0 + 28 27 1 1 0 0 0 + 30 29 1 0 0 0 0 + 31 8 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 33 0 0 1 0 0 0 0 0999 V2000 + 113.7961 20.7860 -11.8755 C 0 0 0 0 0 1 0 0 0 0 0 0 + 112.9276 21.4850 -12.0671 O 0 0 0 0 0 0 0 0 0 0 0 0 + 112.5988 22.3778 -12.8116 C 0 0 0 0 0 0 0 0 0 0 0 0 + 112.8065 22.1663 -13.5413 O 0 0 0 0 0 0 0 0 0 0 0 0 + 112.0814 23.5529 -12.3964 C 0 0 2 0 0 3 0 0 0 0 0 0 + 111.5471 23.0330 -12.7173 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.1490 23.9465 -12.0945 O 0 0 0 0 0 1 0 0 0 0 0 0 + 111.3866 25.2412 -11.7251 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.9516 26.4574 -11.1697 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.7397 26.9784 -12.5070 N 0 0 0 0 0 2 0 0 0 0 0 0 + 109.8675 27.6766 -11.7048 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.6766 28.5678 -11.9810 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5695 27.7807 -12.3062 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.7880 28.1386 -13.2362 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4622 28.2946 -13.1527 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5616 27.2191 -13.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7609 26.0126 -12.9895 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1935 27.6156 -12.8495 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8554 28.8335 -13.0827 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5677 28.8537 -12.7897 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0560 27.6994 -12.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8127 27.3939 -11.7262 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.6295 26.0860 -11.3180 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6096 25.1258 -11.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1647 23.9196 -10.7778 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1807 22.9564 -11.0859 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.8015 25.4506 -12.0887 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0868 26.8149 -12.3864 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.6759 26.3608 -12.2405 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.6361 25.9713 -12.8342 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.9004 25.0777 -12.2873 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 31 1 0 0 0 0 + 5 7 1 1 0 0 0 + 6 5 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 9 1 1 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 6 0 0 0 + 13 29 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 18 1 0 0 0 0 + 18 28 1 0 0 0 0 + 19 18 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 24 23 1 0 0 0 0 + 24 25 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 24 2 0 0 0 0 + 28 21 1 0 0 0 0 + 28 27 1 6 0 0 0 + 30 10 1 0 0 0 0 + 30 29 1 0 0 0 0 + 31 8 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 32 34 0 0 1 0 0 0 0 0999 V2000 + 115.4745 24.0337 -13.8461 C 0 0 0 0 0 1 0 0 0 0 0 0 + 116.0241 25.0068 -13.8915 C 0 0 0 0 0 2 0 0 0 0 0 0 + 114.9001 25.7109 -13.8514 O 0 0 0 0 0 0 0 0 0 0 0 0 + 115.3992 27.0811 -14.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 + 116.4528 27.3466 -14.9075 O 0 0 0 0 0 0 0 0 0 0 0 0 + 114.4748 28.0541 -14.6444 C 0 0 2 0 0 3 0 0 0 0 0 0 + 114.4628 29.2492 -14.3391 C 0 0 0 0 0 2 0 0 0 0 0 0 + 113.4017 29.5479 -13.7435 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.6076 28.8713 -14.1010 C 0 0 1 0 0 3 0 0 0 0 0 0 + 111.1450 29.0886 -14.1114 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.2316 28.6662 -13.7271 N 0 0 0 0 0 0 0 0 0 0 0 0 + 109.1705 29.4438 -13.1746 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.3114 29.2037 -12.7563 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.8479 28.4365 -13.7555 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9462 27.5597 -13.2672 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.7018 27.8332 -13.1708 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7112 26.9528 -12.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9262 25.7193 -12.4158 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3869 27.4958 -12.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0865 28.6227 -13.2256 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8046 28.7215 -13.0361 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2457 27.6576 -12.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9959 27.3840 -11.8845 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.7684 26.1772 -11.1717 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7646 25.2698 -10.9721 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3300 24.1904 -10.1563 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2957 23.3456 -10.0114 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.9712 25.5699 -11.5295 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2416 26.8064 -12.1885 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.8872 27.4279 -14.7820 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.7730 27.6063 -14.4830 C 0 0 0 0 0 3 0 0 0 0 0 0 + 113.1704 27.9067 -14.7241 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 4 1 1 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 6 0 0 0 + 9 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0 0 0 0 0 0 0 0 0 + 104.7458 27.2915 -13.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1540 26.1133 -12.6076 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5460 28.3591 -13.4892 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7560 28.4764 -13.9411 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.4492 29.6707 -14.0553 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.9958 30.1923 -15.4156 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.2653 31.3853 -15.1145 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.1028 31.5876 -13.9797 N 0 0 0 0 0 0 0 0 0 0 0 0 + 110.2614 31.9219 -14.3295 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.0585 30.8140 -14.6708 C 0 0 1 0 0 3 0 0 0 0 0 0 + 111.7728 29.5327 -14.2134 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.2188 28.8292 -15.3117 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.0075 29.4460 -16.0869 C 0 0 1 0 0 3 0 0 0 0 0 0 + 112.3981 29.2186 -17.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 + 113.1180 28.3513 -18.0642 O 0 0 0 0 0 1 0 0 0 0 0 0 + 111.6558 29.7378 -18.3429 O 0 0 0 0 0 0 0 0 0 0 0 0 + 111.1386 30.5096 -15.9136 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.8799 30.5710 -12.8407 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.4715 29.5065 -13.2624 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3772 26.8177 -12.2983 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.2852 25.5644 -11.6484 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 29 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 29 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 2 0 0 0 0 + 12 10 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 6 0 0 0 + 14 28 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 27 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 1 0 0 0 + 19 20 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 6 0 0 0 + 22 26 1 0 0 0 0 + 22 21 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 23 2 0 0 0 0 + 26 19 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 30 1 1 0 0 0 + 30 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 32 0 0 1 0 0 0 0 0999 V2000 + 103.5503 23.6450 -10.4013 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.1830 23.7750 -10.3533 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7427 24.9062 -10.9332 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4279 25.2214 -10.7472 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.8336 26.3514 -11.3187 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6936 27.2167 -12.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4776 28.4197 -12.5816 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5430 28.9901 -13.1189 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5619 28.1548 -12.7856 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9509 28.3903 -13.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3203 29.4889 -13.6038 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8552 27.3341 -12.7238 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1189 27.3322 -13.4925 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0598 27.7240 -12.5368 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.6968 29.0326 -12.8379 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.9047 28.8719 -13.1951 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.3061 27.6994 -14.0388 N 0 0 0 0 0 0 0 0 0 0 0 0 + 110.6483 27.8943 -14.5995 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.9869 26.9381 -15.7013 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.3537 27.4827 -16.1685 C 0 0 0 0 0 3 0 0 0 0 0 0 + 112.6514 27.8211 -17.3312 C 0 0 0 0 0 2 0 0 0 0 0 0 + 113.9115 27.8052 -17.8426 C 0 0 0 0 0 2 0 0 0 0 0 0 + 114.4712 27.0516 -17.8947 N 0 0 0 0 0 2 0 0 0 0 0 0 + 114.2892 26.6303 -16.7354 C 0 0 0 0 0 2 0 0 0 0 0 0 + 113.2537 26.6984 -15.7769 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.3576 26.7989 -13.1728 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.0194 26.5745 -12.4642 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0521 26.9866 -12.1169 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.5723 25.7825 -11.6249 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 28 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 12 1 0 0 0 0 + 11 10 2 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 27 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 26 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 25 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 0 0 0 0 + 26 27 1 0 0 0 0 + 28 6 1 0 0 0 0 + 28 29 1 6 0 0 0 + 29 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 34 0 0 1 0 0 0 0 0999 V2000 + 118.4014 28.2025 -15.4069 C 0 0 0 0 0 1 0 0 0 0 0 0 + 117.5217 27.7700 -15.2816 O 0 0 0 0 0 0 0 0 0 0 0 0 + 116.2633 27.6949 -15.2265 C 0 0 2 0 0 3 0 0 0 0 0 0 + 115.4349 26.6909 -14.7334 C 0 0 0 0 0 3 0 0 0 0 0 0 + 114.0633 26.9534 -14.7952 C 0 0 0 0 0 3 0 0 0 0 0 0 + 113.5922 27.9445 -15.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 + 112.3402 28.2527 -14.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 + 111.5204 28.4469 -14.0841 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.1945 28.1609 -13.5765 N 0 0 0 0 0 0 0 0 0 0 0 0 + 109.8738 27.0271 -14.2144 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.6970 26.5432 -13.6869 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7483 27.6914 -13.0450 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.7849 28.1508 -13.5558 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6104 28.2972 -13.1617 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7248 27.2898 -12.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9803 26.0348 -12.6100 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3376 27.6530 -12.7478 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9295 28.7670 -13.1428 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6255 28.7316 -12.9436 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1767 27.5736 -12.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9420 27.1955 -11.7920 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.8582 25.9723 -11.1335 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9107 25.1164 -11.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6192 23.9562 -10.3226 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6840 23.1883 -10.2637 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.1031 25.5125 -11.6476 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2704 26.8179 -12.1941 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.3449 28.6017 -12.1920 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.5739 28.7930 -12.5180 C 0 0 0 0 0 2 0 0 0 0 0 0 + 114.3725 28.0374 -16.2916 C 0 0 0 0 0 2 0 0 0 0 0 0 + 115.7446 27.9087 -16.0837 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 6 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 29 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 6 0 0 0 + 12 28 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 27 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 20 2 0 0 0 0 + 20 27 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 0 0 0 0 + 26 23 2 0 0 0 0 + 27 26 1 6 0 0 0 + 29 28 1 0 0 0 0 + 30 31 1 0 0 0 0 + 30 6 1 0 0 0 0 + 31 3 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 32 34 0 0 1 0 0 0 0 0999 V2000 + 101.7138 22.9903 -10.2161 C 0 0 0 0 0 1 0 0 0 0 0 0 + 100.5344 23.6553 -10.3427 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6855 24.8673 -10.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.5827 25.6045 -11.0454 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.5534 26.8989 -11.6117 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7005 27.3809 -12.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0443 28.6102 -12.6798 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3064 28.7395 -13.0054 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8010 27.6031 -12.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1866 27.2545 -12.9877 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5829 26.0601 -12.7708 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9534 28.3259 -13.4126 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0020 28.1561 -12.6889 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1646 27.8089 -12.8387 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.3231 26.8199 -12.8978 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.3678 27.1219 -12.3845 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.6704 28.6928 -12.5553 N 0 0 0 0 0 0 0 0 0 0 0 0 + 110.6066 28.8145 -12.7794 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.0232 28.2640 -12.8712 C 0 0 0 0 0 0 0 0 0 0 0 0 + 112.9444 28.9874 -12.6555 C 0 0 0 0 0 3 0 0 0 0 0 0 + 114.2461 28.6234 -12.6911 C 0 0 0 0 0 2 0 0 0 0 0 0 + 114.6097 27.5021 -13.2197 C 0 0 1 0 0 3 0 0 0 0 0 0 + 116.0280 27.3463 -13.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 + 116.5399 26.4751 -14.0265 O 0 0 0 0 0 0 0 0 0 0 0 0 + 116.8146 28.0936 -13.7341 O 0 0 0 0 0 1 0 0 0 0 0 0 + 113.7192 26.5501 -13.3252 N 0 0 0 0 0 2 0 0 0 0 0 0 + 112.4915 26.9586 -13.0081 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.5891 29.5128 -12.4230 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6773 29.1659 -12.7325 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.8539 26.6790 -12.0867 C 0 0 2 0 0 3 0 0 0 0 0 0 + 101.7883 25.3197 -11.6374 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.1895 27.3266 -12.7123 Na 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 30 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 30 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 9 1 0 0 0 0 + 12 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 29 1 0 0 0 0 + 14 32 1 1 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 17 28 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 1 0 0 0 + 22 21 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 23 1 0 0 0 0 + 26 22 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 19 1 0 0 0 0 + 29 28 1 0 0 0 0 + 30 31 1 6 0 0 0 + 31 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 36 41 0 0 1 0 0 0 0 0999 V2000 + 101.5252 23.6424 -12.9674 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7332 24.0828 -13.6948 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7880 25.1538 -13.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5771 25.3330 -12.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2650 26.2025 -11.7632 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0441 27.1593 -12.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7508 28.0917 -12.4021 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5646 28.8126 -13.1519 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6048 28.3024 -13.2287 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.7428 28.9192 -13.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0530 29.1534 -14.7989 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4538 29.2477 -13.0178 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6104 30.0613 -13.2081 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9554 29.2663 -13.2718 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.8457 28.4252 -13.8202 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.3606 27.7518 -12.1310 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3920 27.1044 -11.7116 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.4984 26.1989 -10.4561 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2615 25.6187 -10.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4871 26.0395 -9.1581 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2560 25.1850 -8.8264 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9893 23.9938 -9.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0644 22.9579 -9.5493 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0423 21.9213 -9.8201 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1843 20.4875 -9.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8082 19.3059 -10.1034 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3006 18.3257 -9.3976 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9968 17.8515 -8.4017 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6839 18.8449 -7.7856 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5092 20.1598 -8.2098 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7415 23.8788 -10.2358 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.8735 24.5950 -10.7131 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.6218 27.0970 -12.3105 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.3523 28.4058 -12.4008 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.2203 27.2232 -12.9347 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7801 26.3820 -13.2990 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 6 0 0 0 + 9 8 1 0 0 0 0 + 9 35 1 0 0 0 0 + 10 12 1 0 0 0 0 + 11 10 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 6 0 0 0 + 14 13 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 0 0 0 0 + 24 25 2 0 0 0 0 + 25 30 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 1 0 0 0 0 + 30 29 1 0 0 0 0 + 31 22 2 0 0 0 0 + 32 31 1 0 0 0 0 + 32 19 2 0 0 0 0 + 33 17 1 0 0 0 0 + 34 14 1 6 0 0 0 + 34 33 1 0 0 0 0 + 34 16 1 0 0 0 0 + 35 6 2 0 0 0 0 + 36 3 1 0 0 0 0 + 36 35 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 35 0 0 1 0 0 0 0 0999 V2000 + 99.7812 24.4837 -10.5702 C 0 0 0 0 0 1 0 0 0 0 0 0 + 99.4348 25.5837 -10.8808 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3563 26.3612 -11.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1030 27.5056 -11.9565 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0867 28.3751 -12.7958 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2859 27.9304 -13.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3370 28.1040 -13.7922 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3277 27.4183 -13.9513 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9211 26.9563 -12.8746 C 0 0 1 0 0 0 0 0 0 0 0 0 + 104.8451 26.5289 -11.7739 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5940 25.9349 -10.9542 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0454 27.8681 -11.7603 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6767 28.4555 -11.2156 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.0085 29.2328 -11.7178 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.0792 29.4814 -12.3990 C 0 0 1 0 0 3 0 0 0 0 0 0 + 109.7448 28.9661 -12.5876 C 0 0 1 0 0 3 0 0 0 0 0 0 + 109.9156 27.4866 -13.0085 N 0 0 0 0 0 0 0 0 0 0 0 0 + 111.0560 27.2561 -13.3594 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.4449 25.9080 -14.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 + 112.1940 25.5558 -13.6143 C 0 0 0 0 0 3 0 0 0 0 0 0 + 112.7693 24.2442 -13.9410 C 0 0 0 0 0 3 0 0 0 0 0 0 + 112.3005 23.3809 -14.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 + 113.1228 21.9463 -14.8520 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 111.6884 23.9705 -15.5034 C 0 0 0 0 0 3 0 0 0 0 0 0 + 111.2531 25.1997 -15.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.6131 25.7155 -16.6197 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 108.8716 27.3383 -13.5890 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.3151 28.8515 -13.7747 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.5608 26.8453 -12.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6172 25.9731 -11.7476 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 29 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 29 1 0 0 0 0 + 9 10 1 1 0 0 0 + 10 12 1 0 0 0 0 + 10 11 2 0 0 0 0 + 12 13 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 1 0 0 0 + 16 17 1 1 0 0 0 + 16 15 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 22 2 0 0 0 0 + 25 19 2 0 0 0 0 + 26 25 1 0 0 0 0 + 27 17 1 0 0 0 0 + 28 27 1 1 0 0 0 + 28 16 1 0 0 0 0 + 28 15 1 0 0 0 0 + 29 30 2 0 0 0 0 + 30 3 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 32 37 0 0 1 0 0 0 0 0999 V2000 + 99.3148 23.7446 -9.3729 C 0 0 0 0 0 1 0 0 0 0 0 0 + 100.5810 24.2290 -9.6308 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8135 25.1641 -10.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.7742 25.7664 -11.0084 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.9066 26.7305 -11.9074 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1363 27.1859 -12.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6179 28.0457 -13.2751 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8633 27.8727 -13.6807 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.3072 27.1579 -12.7118 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.6899 26.9050 -12.7677 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3346 26.8989 -13.7854 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1268 26.6283 -11.4323 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5255 27.0148 -11.1708 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4345 26.3739 -12.1659 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.5842 27.3906 -12.3293 C 0 0 1 0 0 0 0 0 0 0 0 0 + 109.6219 26.9545 -13.6264 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.7707 26.9223 -12.0470 N 0 0 1 0 0 4 0 0 0 0 0 0 + 111.2226 26.9000 -11.9168 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.9181 25.5108 -12.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 + 112.4569 25.1457 -13.6217 C 0 0 0 0 0 3 0 0 0 0 0 0 + 113.1279 24.0812 -13.5632 C 0 0 0 0 0 3 0 0 0 0 0 0 + 113.1383 23.1134 -12.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 + 113.8710 21.8844 -12.7824 C 0 0 0 0 0 0 0 0 0 0 0 0 + 114.8787 21.8367 -12.9226 F 0 0 0 0 0 0 0 0 0 0 0 0 + 114.6240 21.5234 -11.3610 F 0 0 0 0 0 0 0 0 0 0 0 0 + 113.3886 21.1058 -12.5510 F 0 0 0 0 0 0 0 0 0 0 0 0 + 112.6449 23.6460 -11.5126 C 0 0 0 0 0 3 0 0 0 0 0 0 + 112.0055 24.9016 -11.3037 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.0281 25.8010 -12.3528 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.7531 25.6055 -12.8869 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2290 26.6441 -11.8929 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0746 25.7779 -10.8201 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 31 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 6 0 0 0 + 9 31 1 0 0 0 0 + 10 12 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 13 1 0 0 0 0 + 14 13 1 6 0 0 0 + 15 16 1 6 0 0 0 + 15 14 1 0 0 0 0 + 15 17 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 1 0 0 0 + 19 18 1 0 0 0 0 + 19 28 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 22 2 0 0 0 0 + 22 27 1 0 0 0 0 + 23 22 1 0 0 0 0 + 23 26 1 0 0 0 0 + 23 25 1 0 0 0 0 + 24 23 1 0 0 0 0 + 27 28 2 0 0 0 0 + 29 30 1 6 0 0 0 + 29 15 1 0 0 0 0 + 29 17 1 0 0 0 0 + 30 14 1 0 0 0 0 + 31 32 2 0 0 0 0 + 32 3 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 32 0 0 1 0 0 0 0 0999 V2000 + 101.1990 23.7480 -9.9484 C 0 0 0 0 0 1 0 0 0 0 0 0 + 100.1962 24.6821 -10.2210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7215 25.6749 -11.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.7995 26.5902 -11.3108 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.0598 27.7522 -11.9569 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3524 27.9338 -12.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9661 28.9243 -13.1554 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3032 28.7286 -13.3554 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5243 27.5729 -12.8854 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8455 26.9855 -13.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8975 25.7681 -12.6552 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8677 27.8808 -13.1186 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0949 27.5660 -12.9292 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9160 26.9255 -13.0354 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.9267 25.5410 -13.0747 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.8359 24.8714 -12.6136 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.1146 25.3429 -13.1558 N 0 0 0 0 0 0 0 0 0 0 0 0 + 110.5039 24.6787 -13.9975 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.8414 23.9612 -13.8354 C 0 0 2 0 0 3 0 0 0 0 0 0 + 112.8200 24.5594 -13.6450 C 0 0 0 0 0 2 0 0 0 0 0 0 + 114.0411 23.6783 -13.3697 C 0 0 0 0 0 3 0 0 0 0 0 0 + 114.3371 22.5563 -13.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 + 115.6503 22.1032 -13.2212 O 0 0 0 0 0 1 0 0 0 0 0 0 + 113.3325 22.1688 -14.1454 C 0 0 0 0 0 3 0 0 0 0 0 0 + 112.0986 22.8688 -14.1196 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.1973 26.6119 -12.8414 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.3495 27.4029 -12.6920 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3373 26.9989 -12.3242 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.9843 25.8238 -11.6403 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 28 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 28 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 2 0 0 0 0 + 12 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 13 1 1 0 0 0 + 14 27 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 1 0 0 0 0 + 17 26 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 6 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 21 2 0 0 0 0 + 22 23 1 0 0 0 0 + 24 25 2 0 0 0 0 + 24 22 1 0 0 0 0 + 25 19 1 0 0 0 0 + 26 27 2 0 0 0 0 + 28 29 1 1 0 0 0 + 29 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 101.4718 23.0836 -9.5720 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.4167 23.8820 -10.1132 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8975 24.9746 -10.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5932 25.2994 -10.7729 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.1200 26.4401 -11.4560 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0340 27.2379 -12.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9042 28.4198 -12.7835 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0960 28.9840 -13.1364 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9704 28.0663 -12.7327 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3314 28.2793 -12.9938 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0350 27.3402 -12.8428 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8374 29.5469 -13.2202 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1759 29.8923 -13.2129 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1520 29.7365 -13.4518 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.6847 28.2832 -12.6457 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.2494 27.5825 -13.7068 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.4570 28.3475 -14.1197 N 0 0 0 0 0 0 0 0 0 0 0 0 + 110.2736 27.7725 -14.7721 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.9513 27.0039 -15.4980 C 0 0 1 0 0 3 0 0 0 0 0 0 + 110.3838 25.9544 -16.2632 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.3278 25.1554 -16.8477 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.4253 25.4644 -17.2429 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.9382 26.7385 -16.5793 C 0 0 0 0 0 3 0 0 0 0 0 0 + 112.1573 27.4734 -15.8681 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.3446 29.7004 -13.8899 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.4264 30.5318 -13.6418 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3365 26.9397 -12.0680 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.8173 25.7927 -11.3549 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 27 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 27 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 9 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 10 1 0 0 0 0 + 14 13 1 1 0 0 0 + 14 15 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 25 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 6 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 19 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 14 1 0 0 0 0 + 27 28 1 1 0 0 0 + 28 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 33 36 0 0 1 0 0 0 0 0999 V2000 + 100.8852 23.6173 -9.9821 C 0 0 0 0 0 1 0 0 0 0 0 0 + 100.0496 24.4857 -10.0889 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5923 25.5177 -10.9609 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.6458 26.4142 -11.1781 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.8845 27.5832 -11.9238 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1509 27.8270 -12.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7837 28.8512 -13.1088 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0635 28.6866 -13.3626 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3211 27.6036 -12.8664 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6016 27.0172 -12.9746 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8555 26.2171 -12.1696 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4362 27.2901 -13.8354 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7667 26.9556 -13.6183 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4941 27.9198 -13.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3186 28.9898 -13.1498 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.0736 30.2026 -13.3905 C 0 0 2 0 0 3 0 0 0 0 0 0 + 109.3282 30.1036 -13.6698 N 0 0 0 0 0 0 0 0 0 0 0 0 + 110.3562 29.6093 -13.9770 C 0 0 0 0 0 3 0 0 0 0 0 0 + 111.7155 29.3022 -13.6742 C 0 0 0 0 0 3 0 0 0 0 0 0 + 112.6846 28.5661 -14.1565 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.8839 27.2278 -14.1698 N 0 0 0 0 0 2 0 0 0 0 0 0 + 111.8768 26.4165 -14.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.7523 26.7992 -14.7124 O 0 0 0 0 0 0 0 0 0 0 0 0 + 112.0732 24.9692 -14.7786 C 0 0 2 0 0 3 0 0 0 0 0 0 + 113.3513 24.5338 -14.6224 C 0 0 0 0 0 2 0 0 0 0 0 0 + 113.5892 23.0747 -14.6662 C 0 0 0 0 0 3 0 0 0 0 0 0 + 112.6631 22.3439 -15.2199 C 0 0 0 0 0 3 0 0 0 0 0 0 + 111.4474 23.0635 -15.8754 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.1014 24.2496 -15.5943 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.1723 29.1331 -12.6536 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.4942 27.8583 -13.8589 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1142 26.9469 -12.2151 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.7548 25.7473 -11.4971 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 32 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 32 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 2 0 0 0 0 + 12 13 1 0 0 0 0 + 12 10 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 15 1 6 0 0 0 + 16 30 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 30 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 17 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 25 1 0 0 0 0 + 24 22 1 6 0 0 0 + 26 25 1 0 0 0 0 + 27 26 2 0 0 0 0 + 28 29 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 24 1 0 0 0 0 + 31 14 2 0 0 0 0 + 32 33 1 1 0 0 0 + 33 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 32 0 0 0 0 0 0 0 0999 V2000 + 117.5048 21.5062 -8.7916 C 0 0 0 0 0 2 0 0 0 0 0 0 + 116.2815 22.0431 -8.8090 C 0 0 0 0 0 3 0 0 0 0 0 0 + 115.5197 22.6150 -9.3712 C 0 0 0 0 0 2 0 0 0 0 0 0 + 114.4225 23.7766 -9.5958 C 0 0 0 0 0 2 0 0 0 0 0 0 + 114.4384 23.1392 -9.7096 O 0 0 0 0 0 0 0 0 0 0 0 0 + 113.4362 23.9737 -10.5128 N 0 0 0 0 0 2 0 0 0 0 0 0 + 112.1659 24.0002 -10.3693 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.1662 25.2851 -10.4361 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.4996 26.1553 -11.0434 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.1645 26.0963 -11.6848 N 0 0 0 0 0 0 0 0 0 0 0 0 + 109.8718 27.3947 -10.8394 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.5150 27.8902 -11.2670 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9610 26.7731 -12.1342 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9449 26.6672 -11.7819 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9392 27.4760 -12.1861 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.9832 26.8169 -12.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8933 25.6254 -12.9070 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6333 27.4143 -12.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6604 28.6098 -12.4149 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3425 28.9550 -12.3830 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4475 27.9048 -12.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1078 27.8152 -11.8071 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.5571 26.6327 -11.8968 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3036 25.5529 -12.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.4133 24.3175 -11.9351 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0854 23.4075 -12.3202 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.6498 25.6395 -12.5523 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2788 26.8563 -12.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.5251 26.3515 -13.1988 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.7751 25.9550 -12.8802 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 3 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 4 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 28 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 25 1 0 0 0 0 + 24 23 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 24 2 0 0 0 0 + 28 21 1 0 0 0 0 + 29 30 1 0 0 0 0 + 29 13 1 0 0 0 0 + 30 10 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 32 0 0 1 0 0 0 0 0999 V2000 + 111.9196 22.6187 -16.2661 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.3119 23.8208 -16.1350 C 0 0 0 0 0 3 0 0 0 0 0 0 + 111.9410 24.9356 -16.1125 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.6645 26.2655 -15.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 + 111.4878 27.3546 -15.6333 O 0 0 0 0 0 0 0 0 0 0 0 0 + 112.0342 25.7896 -14.7211 N 0 0 0 0 0 2 0 0 0 0 0 0 + 112.3951 26.4189 -13.5309 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.0472 26.6107 -12.9850 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.0750 27.6494 -12.1556 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.7859 27.9533 -11.7683 N 0 0 0 0 0 0 0 0 0 0 0 0 + 109.4028 28.8575 -12.8709 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.5889 28.2378 -13.7373 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3110 27.5305 -13.1042 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5668 28.1092 -11.9474 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.2285 27.6377 -11.9648 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5303 28.2913 -12.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0013 29.0174 -13.8612 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1587 27.9464 -12.9127 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3323 28.6450 -13.6593 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1454 28.2673 -13.2040 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1024 27.2567 -12.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0723 26.4684 -11.8571 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3950 25.4916 -10.9671 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6477 25.2227 -10.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7905 24.1425 -9.8067 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1041 24.1838 -9.2291 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.7117 26.0980 -11.0837 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3950 27.0331 -12.1127 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.9308 26.2488 -12.6875 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.9536 26.5422 -11.6493 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 30 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 29 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 28 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 21 2 0 0 0 0 + 21 28 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 27 24 2 0 0 0 0 + 28 27 1 1 0 0 0 + 29 30 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 31 0 0 1 0 0 0 0 0999 V2000 + 105.0175 17.3484 -7.4939 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.0422 18.2378 -8.6267 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.9055 19.5280 -8.6276 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.9205 20.6436 -9.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9678 20.4097 -10.3547 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8391 21.8245 -9.2243 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.2730 22.8492 -10.1449 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6021 23.0475 -9.7288 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4063 24.0302 -9.6871 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0601 25.1338 -10.6669 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5402 25.2056 -12.0260 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1077 26.3935 -12.7672 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3256 27.6780 -11.8430 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.5188 28.8122 -12.2789 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1201 28.5004 -12.1634 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.2876 28.5614 -13.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5870 28.8976 -14.4197 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9583 28.0210 -12.9546 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.9105 28.4677 -13.5827 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.9199 27.8632 -12.9411 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.2024 26.8563 -12.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4675 25.7670 -11.7436 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0208 24.9413 -10.9718 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1680 25.3169 -10.5983 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.5369 24.8664 -9.1885 O 0 0 0 0 0 1 0 0 0 0 0 0 + 104.0296 25.8894 -8.6964 C 0 0 0 0 0 15 0 0 0 0 0 0 + 103.0712 26.3143 -11.2480 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5542 26.9640 -12.1728 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.1102 27.5020 -10.3889 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5600 26.3652 -9.7988 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 6 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 30 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 6 0 0 0 + 13 29 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 16 1 6 0 0 0 + 18 28 1 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 28 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 1 0 0 0 + 27 24 1 0 0 0 0 + 28 27 1 1 0 0 0 + 29 30 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 31 0 0 1 0 0 0 0 0999 V2000 + 112.0139 20.3251 -13.1417 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.0022 21.4374 -12.7164 C 0 0 0 0 0 3 0 0 0 0 0 0 + 111.2962 22.4886 -12.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.5098 22.3341 -13.6493 O 0 0 0 0 0 0 0 0 0 0 0 0 + 111.3345 23.4682 -12.0781 N 0 0 0 0 0 0 0 0 0 0 0 0 + 110.6658 24.4116 -11.6184 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.2242 24.6889 -12.1563 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.4763 25.4044 -11.2229 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1671 25.6705 -11.7286 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3079 26.0306 -10.5809 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5635 27.2595 -9.8045 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0058 28.6184 -10.7531 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.0709 29.4248 -11.3441 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0071 28.6209 -11.5387 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6172 28.6948 -12.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1809 29.4379 -13.4244 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3659 27.8700 -13.1443 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.7595 28.3179 -14.0958 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6446 28.0089 -13.6397 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.5170 27.2143 -12.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4448 26.5386 -12.0324 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6520 25.3780 -11.4460 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7157 25.1834 -11.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7547 24.0705 -10.1764 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8314 23.2621 -9.9119 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.6428 26.1832 -11.3183 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6071 26.9796 -12.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7979 28.3254 -11.6523 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3023 26.9381 -12.5918 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 3 2 1 0 0 0 0 + 3 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 13 1 6 0 0 0 + 12 11 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 15 1 1 0 0 0 + 17 27 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 27 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 0 0 0 0 + 26 23 2 0 0 0 0 + 27 26 1 0 0 0 0 + 28 12 1 0 0 0 0 + 29 9 1 0 0 0 0 + 29 28 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 30 0 0 0 0 0 0 0 0999 V2000 + 100.8601 23.6470 -10.5758 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.9152 23.9713 -11.3155 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9106 25.1913 -11.9149 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0257 26.1699 -11.2712 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0831 27.4628 -11.5698 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0438 27.7993 -12.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4270 29.0599 -12.7941 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.3290 29.2530 -13.4513 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7129 27.9371 -13.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8230 27.7526 -14.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3146 26.7896 -14.8340 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4431 28.8999 -15.0761 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4425 29.2339 -15.6163 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6524 29.4349 -14.7598 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.6915 30.3909 -13.4951 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2003 29.6133 -12.1847 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3549 28.3963 -11.9616 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.1330 27.4692 -11.0092 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.4961 27.8651 -10.7565 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.2965 26.4911 -10.5178 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.8323 25.5536 -11.3485 N 0 0 0 0 0 0 0 0 0 0 0 0 + 112.0847 25.5897 -10.9199 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.3290 24.6677 -12.2373 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.3796 28.3637 -12.8751 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.0362 28.2119 -14.5240 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9284 27.0581 -12.9711 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7724 25.6513 -12.9355 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 26 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 10 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 25 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 20 1 0 0 0 0 + 23 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 17 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 6 2 0 0 0 0 + 27 3 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 30 0 0 1 0 0 0 0 0999 V2000 + 99.8859 23.1424 -9.8241 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.0291 23.6354 -10.3740 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9714 24.7943 -11.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8388 25.5327 -11.0886 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.7928 26.8139 -11.6836 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9558 27.3350 -12.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2613 28.5410 -12.7955 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5370 28.7235 -13.0972 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0788 27.6243 -12.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4897 27.4611 -12.9717 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9499 26.3018 -12.8374 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2124 28.5708 -13.1699 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5322 28.6023 -13.3914 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1064 29.9304 -13.4245 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.0363 30.2291 -14.3840 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.5496 30.1498 -13.9900 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.7205 29.1033 -13.0505 N 0 0 0 0 0 0 0 0 0 0 0 0 + 111.1981 28.9237 -12.9273 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.7749 27.6795 -13.6281 C 0 0 0 0 0 2 0 0 0 0 0 0 + 113.2405 27.4998 -13.0964 N 0 0 0 0 0 2 0 0 0 0 0 0 + 114.0572 26.0852 -12.7397 S 0 0 0 0 0 0 0 0 0 0 0 0 + 113.0458 25.0355 -12.1951 C 0 0 0 0 0 1 0 0 0 0 0 0 + 113.5735 25.3082 -13.9741 O 0 0 0 0 0 0 0 0 0 0 0 0 + 115.4294 26.3473 -12.2763 O 0 0 0 0 0 0 0 0 0 0 0 0 + 109.1968 29.3704 -11.8852 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7885 30.2157 -12.0433 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1142 26.6778 -12.2454 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.0995 25.3515 -11.7172 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 9 1 0 0 0 0 + 12 10 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 26 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 25 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 24 2 0 0 0 0 + 21 22 1 0 0 0 0 + 23 21 2 0 0 0 0 + 26 25 1 0 0 0 0 + 27 6 1 0 0 0 0 + 27 28 1 1 0 0 0 + 28 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 27 0 0 1 0 0 0 0 0999 V2000 + 113.3950 26.8708 -16.1341 C 0 0 0 0 0 1 0 0 0 0 0 0 + 112.8337 27.6500 -15.2611 O 0 0 0 0 0 0 0 0 0 0 0 0 + 111.3484 27.6950 -15.4105 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.8562 27.8804 -14.2195 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.5565 28.1780 -13.6789 N 0 0 0 0 0 0 0 0 0 0 0 0 + 109.4743 29.4685 -13.5404 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.0509 29.8994 -13.3918 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1333 28.8177 -13.1820 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3167 28.5483 -12.6357 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0138 28.0226 -12.7730 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0643 28.7172 -13.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2130 29.7691 -14.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7200 28.2526 -12.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5925 28.9235 -13.2899 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6215 28.2234 -12.6840 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0411 27.1499 -11.9961 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3168 26.2046 -11.2932 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0673 25.1674 -10.7101 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4387 25.0764 -10.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1820 24.1422 -10.3034 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4653 23.1093 -9.7406 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.1139 26.0089 -11.6328 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3998 27.0818 -12.1773 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.9069 27.8006 -11.9769 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.0356 27.2673 -12.7889 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 25 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 24 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 23 1 0 0 0 0 + 14 13 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 19 2 0 0 0 0 + 23 16 1 0 0 0 0 + 23 22 1 6 0 0 0 + 25 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 29 0 0 1 0 0 0 0 0999 V2000 + 103.1257 22.9302 -11.9939 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.9499 23.4103 -11.4758 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8484 24.7158 -11.6383 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6821 25.2713 -11.1656 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3231 26.5908 -11.4309 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2629 27.3119 -12.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1659 28.5564 -12.6818 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2326 28.9615 -13.2076 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1688 28.0126 -13.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4714 28.1371 -13.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9910 28.9926 -13.9826 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0299 26.9155 -13.8954 N 0 0 0 0 0 1 0 0 0 0 0 0 + 106.6420 27.8440 -12.9821 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2800 26.7316 -13.1694 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.8879 25.2261 -12.5984 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7423 25.3794 -11.1777 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1042 26.6850 -10.8674 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8777 26.5795 -9.4077 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4664 26.1814 -9.1805 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7863 24.9045 -8.1674 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3385 23.7432 -8.7904 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0822 23.1267 -9.4994 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9985 23.4172 -8.5378 O 0 0 0 0 0 1 0 0 0 0 0 0 + 106.9400 27.4187 -10.7639 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5443 27.6454 -12.5765 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.4918 26.9079 -12.4752 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.7678 25.5375 -12.3325 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 26 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 10 1 0 0 0 0 + 14 13 1 1 0 0 0 + 14 15 1 0 0 0 0 + 14 25 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 24 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 25 13 1 6 0 0 0 + 25 24 1 0 0 0 0 + 26 27 1 6 0 0 0 + 26 6 1 0 0 0 0 + 27 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 27 0 0 1 0 0 0 0 0999 V2000 + 101.4688 23.0762 -9.8662 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.4261 23.8923 -10.4145 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8460 24.9902 -11.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5215 25.2666 -10.9222 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.9700 26.3997 -11.4975 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8678 27.2577 -12.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6711 28.4019 -12.8051 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7623 28.9511 -13.3577 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7510 28.1131 -13.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1500 28.3760 -13.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4807 29.3355 -14.0018 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0503 27.4981 -12.8004 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4175 27.7617 -12.9448 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2748 27.2795 -11.9314 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.6883 27.7799 -12.4020 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.5015 27.3270 -13.0628 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.7353 26.0990 -12.2635 N 0 0 0 0 0 0 0 0 0 0 0 0 + 110.3665 25.2917 -12.2499 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.6268 24.9438 -12.8976 C 0 0 0 0 0 0 0 0 0 0 0 0 + 112.0526 25.4384 -13.8883 O 0 0 0 0 0 0 0 0 0 0 0 0 + 112.4646 24.4807 -12.0105 O 0 0 0 0 0 1 0 0 0 0 0 0 + 108.5031 25.5117 -11.8040 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4780 25.8539 -11.8188 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2159 27.0087 -12.2909 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.7167 25.8459 -11.7065 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 24 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 12 1 0 0 0 0 + 11 10 2 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 23 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 22 1 0 0 0 0 + 19 18 1 0 0 0 0 + 19 21 1 0 0 0 0 + 20 19 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 6 1 0 0 0 0 + 24 25 1 1 0 0 0 + 25 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 24 0 0 1 0 0 0 0 0999 V2000 + 104.5984 24.6052 -10.2320 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.2801 24.2668 -10.4390 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5889 25.2488 -11.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2611 25.2607 -10.8132 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4386 26.2446 -11.3350 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0708 27.2550 -12.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5696 28.2884 -12.7028 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4480 29.0403 -13.3849 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6379 28.4317 -13.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9135 28.9844 -13.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9543 29.9820 -14.3302 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9456 28.4289 -12.9522 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1717 29.3281 -12.7212 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9312 29.2624 -13.7454 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.8081 28.1496 -12.8091 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.8620 27.7977 -13.3862 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.3716 28.8229 -13.9670 N 0 0 0 0 0 0 0 0 0 0 0 0 + 110.6538 28.3587 -14.5508 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.2573 30.0497 -14.0818 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.8833 30.4835 -13.8704 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.4158 27.2647 -12.2775 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.1970 26.2382 -11.7834 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 21 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 12 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 14 1 0 0 0 0 + 21 6 1 0 0 0 0 + 21 22 1 6 0 0 0 + 22 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 34 0 0 1 0 0 0 0 0999 V2000 + 112.2423 23.7503 -10.3002 C 0 0 0 0 0 1 0 0 0 0 0 0 + 111.1720 24.4149 -10.7160 O 0 0 0 0 0 0 0 0 0 0 0 0 + 110.3701 24.7183 -9.9045 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.8948 24.3857 -9.9262 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.1541 25.3356 -10.7980 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.2375 26.6859 -10.1465 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2080 27.6469 -10.7101 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3645 27.7623 -12.0922 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3796 28.6014 -12.8758 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0405 28.0904 -12.8139 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0550 28.8211 -13.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1772 29.8218 -14.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7127 28.3196 -12.9577 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5979 29.0034 -13.2726 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6139 28.2516 -12.7178 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0383 27.1121 -12.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3187 26.1110 -11.5099 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0808 25.0517 -11.0137 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4559 24.9296 -11.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2190 23.7680 -10.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5884 22.7383 -9.9664 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3292 21.5767 -9.6582 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.6909 21.4836 -9.9906 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2205 20.2152 -9.9078 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5938 20.2315 -10.5059 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.3350 22.5800 -10.5628 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.6246 23.7495 -10.8265 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1114 26.0118 -11.8140 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3825 27.0834 -12.2966 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.4577 26.3503 -12.8017 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.4533 25.4714 -12.1126 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 29 1 0 0 0 0 + 14 13 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 23 24 1 0 0 0 0 + 23 22 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 23 2 0 0 0 0 + 27 20 2 0 0 0 0 + 27 26 1 0 0 0 0 + 28 19 2 0 0 0 0 + 29 16 1 0 0 0 0 + 29 28 1 1 0 0 0 + 30 31 1 0 0 0 0 + 30 8 1 0 0 0 0 + 31 5 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 34 0 0 1 0 0 0 0 0999 V2000 + 111.8471 27.7431 -18.7631 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.8409 28.7093 -17.9059 O 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 3 0 0 0 0 0 0 + 101.4248 21.9737 -9.3470 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7408 21.6385 -9.1746 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7637 22.5011 -9.5170 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4257 23.6316 -10.1129 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8450 25.8978 -11.9040 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5763 27.1505 -12.4924 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.3260 30.8406 -15.6534 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.5816 30.9456 -16.4571 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 1 1 6 0 0 0 + 4 3 1 1 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 29 1 6 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 6 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 13 1 0 0 0 0 + 13 27 1 0 0 0 0 + 14 13 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 25 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 23 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 24 1 0 0 0 0 + 26 19 2 0 0 0 0 + 27 16 1 0 0 0 0 + 27 26 1 1 0 0 0 + 28 8 1 0 0 0 0 + 29 28 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 34 0 0 1 0 0 0 0 0999 V2000 + 112.3600 27.2943 -16.5909 C 0 0 0 0 0 1 0 0 0 0 0 0 + 111.4439 27.9958 -15.8958 O 0 0 0 0 0 0 0 0 0 0 0 0 + 111.3505 29.2118 -15.8950 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.2605 29.9751 -15.2282 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.7860 29.9635 -14.4091 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.6343 30.8283 -14.5671 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5943 30.5299 -14.2595 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.1735 29.2456 -13.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3026 29.3263 -12.6287 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0420 28.6223 -12.8833 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0759 29.2137 -13.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1825 30.2269 -14.2923 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7836 28.6732 -13.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6185 29.3413 -13.4822 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7464 28.6064 -12.7950 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1969 27.4736 -12.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5228 26.4974 -11.5952 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3184 25.4069 -11.1383 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6494 25.3238 -11.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4652 24.1944 -10.7951 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8095 24.2817 -10.7880 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.7000 23.3282 -10.4021 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1474 22.1396 -10.0609 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8132 22.0422 -9.7564 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0004 23.0838 -10.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6792 22.9989 -9.8522 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3033 21.8098 -9.1695 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.2783 26.3778 -11.9223 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5088 27.4597 -12.4152 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.4164 28.4260 -13.3735 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.6267 28.6272 -13.5565 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 31 1 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 30 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 29 1 0 0 0 0 + 14 13 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 25 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 24 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 27 1 0 0 0 0 + 28 19 2 0 0 0 0 + 29 16 1 0 0 0 0 + 29 28 1 6 0 0 0 + 31 30 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 34 0 0 1 0 0 0 0 0999 V2000 + 111.9824 25.6838 -16.4025 C 0 0 0 0 0 1 0 0 0 0 0 0 + 111.1653 26.3815 -15.9139 O 0 0 0 0 0 0 0 0 0 0 0 0 + 111.3147 27.7062 -15.5027 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.3528 28.7156 -14.9412 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.7115 28.8454 -14.4336 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.9031 29.9611 -14.3226 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.7782 29.9357 -13.8793 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.0173 28.6597 -13.6155 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.1935 28.8706 -12.4791 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.8828 28.3105 -12.6828 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9846 28.9960 -13.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1885 30.0131 -13.9978 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6455 28.4662 -13.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5479 29.1502 -13.4022 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6044 28.4514 -12.7636 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9878 27.3405 -12.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2438 26.4088 -11.4641 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9713 25.2757 -11.0006 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3058 25.1495 -11.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0161 24.0042 -10.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3819 22.9445 -10.0109 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9026 21.8116 -9.6172 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2211 21.7559 -9.6992 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.0380 22.8769 -9.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3780 22.7956 -10.0013 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8543 21.4842 -9.6985 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.3830 23.9945 -10.4107 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9846 26.1607 -11.8393 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2888 27.2615 -12.2684 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.0469 27.5895 -13.3283 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.2418 27.5919 -13.5527 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 31 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 30 1 0 0 0 0 + 8 9 1 1 0 0 0 + 10 9 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 29 1 0 0 0 0 + 14 13 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 27 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 24 1 0 0 0 0 + 25 26 1 0 0 0 0 + 27 24 1 0 0 0 0 + 28 19 2 0 0 0 0 + 29 16 1 0 0 0 0 + 29 28 1 6 0 0 0 + 31 30 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 34 0 0 1 0 0 0 0 0999 V2000 + 111.0300 27.9886 -19.6537 C 0 0 0 0 0 1 0 0 0 0 0 0 + 111.1358 28.6924 -18.6787 O 0 0 0 0 0 0 0 0 0 0 0 0 + 110.2523 28.6397 -17.9310 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.5761 29.1525 -16.5765 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.4925 28.9513 -15.6523 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.5948 29.6059 -16.1249 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.8799 30.3106 -15.0179 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5650 29.5346 -13.7292 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5738 30.1991 -12.9993 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1574 29.7737 -13.2841 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6691 28.5631 -13.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4627 27.7613 -12.6318 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2647 28.2793 -13.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4827 29.2085 -13.6321 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2835 28.8042 -13.2015 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2864 27.6272 -12.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2718 27.0322 -11.9190 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6031 25.8175 -11.3413 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8732 25.2545 -11.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1399 23.9554 -10.7006 C 0 0 2 0 0 3 0 0 0 0 0 0 + 101.1095 23.2365 -10.1751 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2931 22.0066 -9.6596 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6145 21.6165 -9.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8454 20.3919 -8.7782 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1154 19.9466 -8.9053 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.6792 22.3629 -9.7559 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3963 23.6056 -10.2401 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8397 25.9619 -11.9242 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5545 27.2216 -12.5089 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.8453 29.2326 -13.2282 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.9943 29.2116 -14.4061 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 31 1 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 30 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 29 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 20 19 1 1 0 0 0 + 20 27 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 23 2 0 0 0 0 + 27 26 1 0 0 0 0 + 28 19 2 0 0 0 0 + 29 16 1 0 0 0 0 + 29 28 1 1 0 0 0 + 31 30 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 34 0 0 1 0 0 0 0 0999 V2000 + 113.6223 31.0401 -18.5925 C 0 0 0 0 0 1 0 0 0 0 0 0 + 112.7537 30.8836 -17.8682 O 0 0 0 0 0 0 0 0 0 0 0 0 + 111.4720 31.0108 -17.1075 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.9237 29.7679 -16.6903 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.6715 29.9181 -15.9559 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.6353 30.3068 -16.7286 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5563 30.9737 -15.9861 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3822 30.5164 -14.5776 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8183 29.1835 -14.3660 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4749 29.2153 -13.8467 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.8517 28.0789 -13.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3801 26.9052 -13.5978 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4432 28.1553 -13.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7310 29.2095 -13.5954 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4924 28.9334 -13.1642 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3803 27.7337 -12.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2957 27.1385 -11.9142 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5391 25.8696 -11.3579 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7964 25.2412 -11.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1178 23.9941 -10.5390 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.3416 23.8604 -9.9078 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6366 22.7348 -9.1761 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7058 21.6435 -9.1483 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.4884 21.9683 -9.4002 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2077 23.1306 -10.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9377 23.4129 -10.2817 O 0 0 0 0 0 0 0 0 0 0 0 0 + 99.1426 22.3664 -9.6532 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.8329 25.8806 -12.0304 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6369 27.1849 -12.5705 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.5878 30.7288 -13.8835 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.8773 30.7257 -14.7376 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 31 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 30 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 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0 0 0 0 + 104.7689 28.2790 -13.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4198 27.3440 -12.8881 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3526 28.2449 -13.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5998 29.2611 -13.5822 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3645 28.9282 -13.1964 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2931 27.7723 -12.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2169 27.1747 -11.8943 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4702 25.9540 -11.2848 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7365 25.3582 -11.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9643 24.0735 -10.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9414 23.3380 -10.0082 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1741 22.0179 -9.5851 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4970 21.6199 -9.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8632 20.3429 -8.7225 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.5174 22.4746 -9.6076 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2335 23.6662 -10.1364 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7988 26.0093 -11.8805 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5667 27.2948 -12.4385 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.6297 30.2549 -14.6135 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.0057 29.7726 -14.5063 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 1 1 0 0 0 + 8 7 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 28 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 16 2 0 0 0 0 + 16 28 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 26 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 25 23 2 0 0 0 0 + 26 25 1 0 0 0 0 + 27 19 2 0 0 0 0 + 28 27 1 6 0 0 0 + 29 30 1 0 0 0 0 + 29 8 1 0 0 0 0 + 30 5 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 34 0 0 1 0 0 0 0 0999 V2000 + 101.5827 24.2959 -8.9423 O 0 0 0 0 0 1 0 0 0 0 0 0 + 102.7151 24.0875 -9.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0376 23.1481 -9.8255 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5526 25.1524 -9.4005 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.3303 26.4125 -8.9807 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.2710 27.1196 -9.3339 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1985 26.1729 -9.8554 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.4867 26.3717 -10.4022 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7628 26.7226 -11.6949 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.9853 26.8847 -12.1354 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.0383 27.9918 -13.3653 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.6317 28.3006 -12.9691 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5053 29.2896 -12.8732 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.2532 28.5495 -13.1677 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7694 28.6418 -13.8369 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2300 28.9067 -14.7691 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5634 28.3248 -13.2524 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.8632 29.2177 -12.8412 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0297 29.0062 -11.9137 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.7728 27.5479 -12.1033 C 0 0 2 0 0 3 0 0 0 0 0 0 + 100.8016 26.7564 -11.4525 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7596 25.6551 -11.7738 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8575 25.0069 -12.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5301 23.7898 -13.2852 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7995 25.9621 -13.3729 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7820 27.2171 -12.9251 C 0 0 1 0 0 0 0 0 0 0 0 0 + 107.4753 26.3377 -13.3790 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.7044 25.7727 -12.4493 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7133 24.9548 -10.1710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1493 26.5037 -11.9309 Na 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 2 1 6 0 0 0 + 4 5 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 6 0 0 0 + 7 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 1 0 0 0 + 11 12 1 1 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 15 1 1 0 0 0 + 17 26 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 19 1 0 0 0 0 + 20 21 1 1 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 23 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 20 1 0 0 0 0 + 26 30 1 1 0 0 0 + 27 11 1 0 0 0 0 + 27 28 1 1 0 0 0 + 27 10 1 0 0 0 0 + 28 9 1 0 0 0 0 + 29 7 1 0 0 0 0 + 29 4 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 33 0 0 1 0 0 0 0 0999 V2000 + 114.0623 20.1750 -13.4593 C 0 0 0 0 0 1 0 0 0 0 0 0 + 112.8735 20.7883 -13.8146 C 0 0 0 0 0 1 0 0 0 0 0 0 + 112.7074 21.9930 -14.4453 O 0 0 0 0 0 0 0 0 0 0 0 0 + 112.1787 22.6753 -14.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 + 111.7697 22.0875 -13.6353 O 0 0 0 0 0 1 0 0 0 0 0 0 + 111.9592 23.9493 -14.9921 C 0 0 1 0 0 3 0 0 0 0 0 0 + 111.8808 24.2836 -16.2835 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.5427 25.6022 -16.3087 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.6638 26.1019 -14.9781 C 0 0 1 0 0 3 0 0 0 0 0 0 + 111.5715 27.3766 -14.3299 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.3641 27.8653 -13.9402 N 0 0 0 0 0 0 0 0 0 0 0 0 + 109.7789 27.4158 -13.0966 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.2455 27.7736 -13.0296 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9580 29.1096 -13.2740 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.8068 29.7965 -12.6800 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5881 29.3742 -12.8821 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.9176 28.2722 -12.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2388 27.6159 -11.5178 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5506 28.0459 -12.9011 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.0186 28.7236 -13.7753 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.8071 28.5041 -13.5046 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.5025 27.5155 -12.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3408 27.0126 -12.0867 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4157 25.9150 -11.2846 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5142 25.4330 -10.9204 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3388 23.7373 -9.9250 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5729 26.0598 -11.3911 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5693 27.0491 -12.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.0722 30.1095 -13.3240 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.3857 29.3259 -13.8868 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.7021 25.0066 -14.4827 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 6 31 1 0 0 0 0 + 6 4 1 6 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 31 1 0 0 0 0 + 9 10 1 1 0 0 0 + 10 11 1 0 0 0 0 + 11 30 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 1 1 0 0 0 + 16 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 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28.0015 -12.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7071 28.0449 -13.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2099 28.9664 -13.7480 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3467 27.0003 -12.5627 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7640 26.6721 -12.9387 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5631 27.7323 -12.5020 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.6438 28.4953 -12.9585 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.8956 27.4704 -12.9818 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.0281 26.8953 -12.0613 N 0 0 0 0 0 0 0 0 0 0 0 0 + 111.4757 27.0236 -11.5162 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.1430 25.8362 -12.0509 C 0 0 2 0 0 3 0 0 0 0 0 0 + 112.5697 24.8772 -10.8489 C 0 0 0 0 0 2 0 0 0 0 0 0 + 113.3397 23.8338 -11.3937 C 0 0 0 0 0 2 0 0 0 0 0 0 + 113.3277 24.2526 -12.5740 C 0 0 2 0 0 3 0 0 0 0 0 0 + 114.0985 23.2010 -13.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 + 113.8260 22.9846 -14.4604 O 0 0 0 0 0 0 0 0 0 0 0 0 + 114.7909 22.2940 -12.6369 O 0 0 0 0 0 1 0 0 0 0 0 0 + 112.6862 25.5193 -12.7919 O 0 0 0 0 0 0 0 0 0 0 0 0 + 109.4167 27.8345 -10.7327 C 0 0 0 0 0 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1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 1 1 0 0 0 + 8 7 1 0 0 0 0 + 8 3 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 35 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 19 1 0 0 0 0 + 20 34 1 0 0 0 0 + 20 19 1 1 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 33 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 1 0 0 0 + 26 25 1 0 0 0 0 + 27 26 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 1 6 0 0 0 + 28 32 1 0 0 0 0 + 29 30 1 0 0 0 0 + 31 29 1 0 0 0 0 + 32 25 1 0 0 0 0 + 33 34 1 0 0 0 0 + 35 12 1 0 0 0 0 + 35 36 1 6 0 0 0 + 36 9 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 36 40 0 0 1 0 0 0 0 0999 V2000 + 98.6839 22.5008 -10.7828 C 0 0 0 0 0 1 0 0 0 0 0 0 + 99.5372 23.2050 -11.1240 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7975 22.7138 -11.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9104 21.4111 -10.9035 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2966 20.9317 -11.2579 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3242 21.6730 -11.8054 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2945 23.0608 -11.8361 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.8985 23.5154 -11.6115 C 0 0 2 0 0 3 0 0 0 0 0 0 + 101.8162 24.9949 -11.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7526 25.6920 -11.1968 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6429 27.0456 -11.1431 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.5831 27.4432 -11.9577 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5524 28.6124 -12.6196 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6208 28.9678 -13.1652 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4584 28.0446 -12.8256 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.7583 28.4675 -13.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1497 29.4190 -13.4311 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4899 27.5055 -12.9131 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9595 27.8068 -13.1332 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7412 26.7846 -12.8027 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.6722 27.0216 -11.3568 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7350 25.6541 -10.7146 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5992 25.0303 -11.1483 N 0 0 0 0 0 0 0 0 0 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24.9734 -12.3030 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.0055 24.5912 -14.0080 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 6 0 0 0 + 1 3 1 0 0 0 0 + 1 4 1 0 0 0 0 + 3 2 1 1 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 5 30 1 0 0 0 0 + 5 6 1 1 0 0 0 + 6 7 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 1 0 0 0 + 13 28 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 27 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 0 0 0 0 + 26 24 2 0 0 0 0 + 27 21 1 0 0 0 0 + 27 26 1 1 0 0 0 + 29 10 1 0 0 0 0 + 29 28 1 0 0 0 0 + 30 8 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 26 28 0 0 1 0 0 0 0 0999 V2000 + 112.4111 28.8960 -18.5296 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.2923 29.1269 -17.2885 C 0 0 0 0 0 3 0 0 0 0 0 0 + 111.5092 29.8640 -16.4420 O 0 0 0 0 0 0 0 0 0 0 0 0 + 111.5435 28.9493 -15.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 + 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0 0 0 0 0 3 0 0 0 0 0 0 + 102.4934 27.2297 -12.2321 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.6707 27.0823 -12.8865 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.8604 27.5072 -13.6248 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 25 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 24 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 18 2 0 0 0 0 + 18 24 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 23 21 2 0 0 0 0 + 24 23 1 1 0 0 0 + 26 25 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 27 0 0 1 0 0 0 0 0999 V2000 + 101.9190 23.5059 -9.8243 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0509 23.9179 -10.8442 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8432 25.2891 -11.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6129 25.9159 -11.2565 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3816 27.1411 -11.8178 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4229 27.7156 -12.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4980 28.8841 -13.1691 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7167 29.2544 -13.5459 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4541 28.2256 -13.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8562 28.2379 -13.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3981 27.2289 -13.6317 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3827 29.5135 -13.6749 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6004 29.8274 -13.9439 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7892 29.6065 -13.6069 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.9833 29.4257 -14.1920 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.2884 28.0441 -14.1756 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.1792 27.2896 -12.9669 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.1256 26.2369 -13.3049 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.1966 25.0477 -12.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5969 24.8190 -11.7102 O 0 0 0 0 0 1 0 0 0 0 0 0 + 108.8036 24.1745 -12.7911 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.8109 28.0560 -11.8618 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5879 28.9162 -12.0305 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6692 27.1969 -12.4957 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.8858 25.9149 -11.9936 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 24 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 10 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 23 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 22 1 0 0 0 0 + 18 17 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 19 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 6 1 0 0 0 0 + 24 25 1 6 0 0 0 + 25 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 33 0 0 1 0 0 0 0 0999 V2000 + 111.6266 31.3502 -17.0857 O 0 0 0 0 0 1 0 0 0 0 0 0 + 111.3849 30.3692 -17.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 111.7744 29.8248 -18.4881 O 0 0 0 0 0 0 0 0 0 0 0 0 + 110.9077 29.7029 -16.7316 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.6227 29.9699 -16.0198 N 0 0 0 0 0 0 0 0 0 0 0 0 + 109.6587 31.2010 -15.3552 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.4344 31.3226 -14.3336 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6959 30.3320 -14.2624 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.0118 29.3762 -13.7110 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.5823 29.1671 -13.7657 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9706 28.0671 -13.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5980 26.9060 -13.1156 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5574 28.1263 -13.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8905 29.1803 -13.6770 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6310 28.9707 -13.3348 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4584 27.7936 -12.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3197 27.3113 -12.0255 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4685 26.0570 -11.4246 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6962 25.3563 -11.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8626 24.1074 -10.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1262 23.7591 -10.1233 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3486 22.6171 -9.3433 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3536 21.6223 -9.1982 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0428 22.1171 -9.4321 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7862 23.4046 -9.9901 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.6378 23.9376 -9.9264 F 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8042 25.9293 -11.9873 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6919 27.2133 -12.5703 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.8247 29.6931 -15.8269 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.5428 29.5419 -16.5532 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 4 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 28 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 16 2 0 0 0 0 + 16 28 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 25 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 24 2 0 0 0 0 + 27 19 2 0 0 0 0 + 28 27 1 6 0 0 0 + 29 8 1 0 0 0 0 + 30 5 1 0 0 0 0 + 30 29 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 34 0 0 1 0 0 0 0 0999 V2000 + 109.7426 28.1213 -18.1960 O 0 0 0 0 0 1 0 0 0 0 0 0 + 109.2361 28.8534 -18.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.1413 28.7913 -19.3633 O 0 0 0 0 0 0 0 0 0 0 0 0 + 109.7530 30.0058 -18.1100 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.0971 30.5839 -17.0735 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5716 30.6372 -16.8832 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3368 31.1605 -15.4207 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.0499 30.5410 -14.4497 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.6673 29.1029 -13.4759 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2645 28.9144 -13.7811 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7344 27.7886 -13.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3331 26.7025 -12.7668 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3288 27.8098 -13.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6986 28.8375 -14.0517 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5438 28.7952 -13.8218 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1990 27.7765 -12.9921 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0292 27.5350 -12.4849 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9237 26.3393 -11.7237 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9991 25.4895 -11.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8948 24.2557 -10.6461 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.0375 23.6833 -10.1629 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9908 22.4819 -9.3110 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8515 21.7497 -9.1748 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.6893 22.5147 -9.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.4691 22.1696 -8.8388 F 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7121 23.7527 -10.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.6070 24.4430 -10.2866 F 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2264 25.9393 -11.9356 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3261 27.1083 -12.7455 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.7707 30.0979 -14.8680 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.5839 30.3642 -16.3062 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 4 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 31 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 11 1 0 0 0 0 + 13 29 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 16 2 0 0 0 0 + 16 29 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 20 19 1 1 0 0 0 + 20 21 1 0 0 0 0 + 20 26 1 0 0 0 0 + 21 22 2 0 0 0 0 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101.6933 29.0990 -13.5115 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5695 27.9697 -12.7553 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4760 27.4376 -12.0884 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7144 26.2166 -11.3889 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9402 25.5604 -11.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1972 24.3907 -10.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2043 24.4320 -9.4950 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6075 23.3722 -8.6383 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0868 22.0681 -8.8813 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8977 22.1512 -9.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9964 20.7076 -9.6030 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5843 23.2313 -10.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5281 23.0164 -11.9109 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9936 26.1725 -12.0209 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8378 27.4231 -12.6720 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.2914 30.7427 -13.6574 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.9368 31.3132 -14.9582 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 4 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 31 1 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 30 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 13 1 0 0 0 0 + 13 29 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 16 2 0 0 0 0 + 16 29 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 23 2 0 0 0 0 + 26 20 2 0 0 0 0 + 26 24 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 19 2 0 0 0 0 + 29 28 1 6 0 0 0 + 31 30 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 34 0 0 1 0 0 0 0 0999 V2000 + 104.7338 20.4461 -9.0139 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.6641 21.9730 -9.1711 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3798 22.3385 -9.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2473 21.5187 -9.3029 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0311 21.9341 -9.4392 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9016 23.1808 -9.9801 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9134 23.9282 -10.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6481 25.1870 -11.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3770 25.8005 -11.2400 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.1153 27.0218 -11.8328 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1756 27.6169 -12.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2345 28.7830 -13.1408 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4578 29.1363 -13.5155 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2220 28.1461 -13.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6253 28.2379 -13.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3068 27.2234 -12.9087 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1250 29.4932 -13.3674 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5084 29.8157 -13.2131 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3742 29.0317 -14.0789 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.8169 28.9761 -13.4179 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.7496 29.8721 -13.8504 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.7167 30.6048 -14.9645 N 0 0 0 0 0 0 0 0 0 0 0 0 + 110.2647 29.8742 -15.9756 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.6542 30.0302 -16.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 + 112.0490 29.1606 -16.1227 O 0 0 0 0 0 1 0 0 0 0 0 0 + 112.4258 30.9015 -16.6143 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.2578 30.9259 -15.4577 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4498 29.3505 -15.5874 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.4472 27.1533 -12.4178 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.6923 25.8400 -11.9063 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1959 23.6147 -9.9925 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 31 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 29 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 29 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 18 1 0 0 0 0 + 17 15 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 23 1 0 0 0 0 + 26 24 2 0 0 0 0 + 27 22 1 0 0 0 0 + 28 27 1 0 0 0 0 + 28 19 1 0 0 0 0 + 29 30 1 6 0 0 0 + 30 8 2 0 0 0 0 + 31 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 30 0 0 1 0 0 0 0 0999 V2000 + 99.7444 27.4448 -11.0893 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.7775 28.1462 -11.9934 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.2692 27.6889 -11.7767 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9307 27.1921 -12.6953 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.9821 27.7121 -12.8828 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6382 27.5520 -12.8384 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7507 28.9637 -12.4985 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9860 28.4970 -13.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2548 28.5456 -13.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4328 28.0646 -14.6434 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0526 29.5241 -13.0833 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3550 29.7206 -13.3290 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.2676 28.7485 -12.7467 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.3708 27.5455 -13.6386 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9360 26.2815 -13.2135 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1458 26.4306 -11.8950 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9112 25.1820 -11.0499 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.7702 24.6700 -11.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2092 23.9016 -11.1748 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6781 25.0281 -10.6777 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5530 24.3898 -10.9558 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2965 23.6684 -11.7647 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2506 22.8498 -11.7407 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2175 23.2107 -11.1020 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1566 24.1435 -10.7452 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3788 24.7103 -10.4640 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.9588 26.9609 -10.9953 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.0277 28.2947 -11.2107 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8518 28.0082 -12.9931 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.3364 28.1183 -12.5226 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 3 1 2 0 0 0 0 + 4 2 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 30 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 11 1 0 0 0 0 + 10 9 2 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 28 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 27 1 0 0 0 0 + 18 17 1 0 0 0 0 + 18 20 1 0 0 0 0 + 19 18 2 0 0 0 0 + 21 20 1 0 0 0 0 + 21 26 2 0 0 0 0 + 22 23 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 8 1 1 0 0 0 + 29 6 1 0 0 0 0 + 29 30 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 34 36 0 0 1 0 0 0 0 0999 V2000 + 115.6648 23.7700 -11.7008 C 0 0 0 0 0 1 0 0 0 0 0 0 + 114.9070 23.3903 -10.8563 O 0 0 0 0 0 0 0 0 0 0 0 0 + 113.6667 23.6053 -10.9316 C 0 0 0 0 0 0 0 0 0 0 0 0 + 113.1105 24.3454 -11.7563 C 0 0 0 0 0 3 0 0 0 0 0 0 + 111.8777 24.6957 -11.6554 C 0 0 2 0 0 3 0 0 0 0 0 0 + 111.0364 23.6518 -11.5881 C 0 0 0 0 0 0 0 0 0 0 0 0 + 111.4929 22.4951 -11.1938 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.8657 23.1115 -9.8713 C 0 0 0 0 0 2 0 0 0 0 0 0 + 113.4011 22.6866 -8.6630 O 0 0 0 0 0 1 0 0 0 0 0 0 + 112.4877 20.8875 -9.3809 C 0 0 0 0 0 15 0 0 0 0 0 0 + 109.9768 23.7520 -11.8050 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.4330 25.1738 -11.3065 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.8086 25.1509 -11.5644 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4551 24.6821 -12.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5951 24.1629 -12.9553 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4511 25.3199 -11.7879 N 0 0 0 0 0 2 0 0 0 0 0 0 + 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106.8103 27.2286 -12.6521 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.2281 28.4122 -13.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1794 29.2409 -13.8973 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8006 30.1815 -14.7350 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.4596 30.4566 -14.9596 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5445 29.8041 -14.1612 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.8692 28.6830 -13.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9317 27.8635 -12.8261 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5746 28.0719 -12.7947 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9761 28.9892 -13.3047 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8436 27.0084 -12.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5190 27.1685 -11.8998 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.7955 26.1956 -11.2673 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4715 25.1090 -10.7412 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.7791 24.2465 -10.0357 F 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8729 24.9673 -10.9516 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6692 23.8300 -10.5008 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.5003 23.0221 -11.2585 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.4711 23.2784 -12.4532 F 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4310 22.1631 -10.4301 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.2515 21.6212 -9.7300 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2107 22.2880 -9.1607 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5486 23.2323 -9.5346 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.8875 23.9991 -8.5863 F 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5434 25.9235 -11.5775 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3845 25.8784 -13.0087 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 32 1 1 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 1 1 1 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 6 4 1 0 0 0 0 + 7 8 1 6 0 0 0 + 7 6 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 8 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 17 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 18 2 0 0 0 0 + 17 31 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 22 20 1 0 0 0 0 + 23 22 1 6 0 0 0 + 23 29 1 0 0 0 0 + 24 25 1 6 0 0 0 + 24 23 1 0 0 0 0 + 24 26 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 1 0 0 0 0 + 29 28 1 0 0 0 0 + 29 30 1 1 0 0 0 + 31 22 2 0 0 0 0 + 32 7 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 10 10 0 0 0 0 0 0 0 0999 V2000 + 100.7040 24.4341 -11.0713 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7723 24.9540 -11.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8989 24.1971 -10.5011 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2485 24.8310 -8.9499 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9648 26.2786 -11.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9082 27.0901 -12.0776 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1411 28.1950 -12.8366 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3815 28.3896 -13.4571 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4384 27.4656 -13.1704 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2193 26.4489 -12.3086 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 2 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 5 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 11 11 0 0 0 0 0 0 0 0999 V2000 + 100.8814 25.8984 -9.9859 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6267 25.5548 -10.9166 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5168 24.3224 -10.7712 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0436 23.4775 -10.9708 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1139 26.5118 -11.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3262 27.5688 -12.3384 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7647 28.4664 -13.1925 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0497 28.3260 -13.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7450 29.4673 -14.6506 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8501 27.1750 -13.3492 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3443 26.2460 -12.4828 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 2 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 10 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 5 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 11 11 0 0 0 0 0 0 0 0999 V2000 + 103.3075 23.5185 -11.9181 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7101 24.2869 -11.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9526 23.8621 -9.9700 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1888 23.9645 -8.7410 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3981 25.6360 -11.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5713 26.3851 -11.0321 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0606 27.4339 -11.5546 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5466 27.9794 -12.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6200 29.2433 -12.8669 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7400 27.2831 -13.2882 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9118 26.0759 -12.8410 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 2 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 8 2 0 0 0 0 + 11 5 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 11 11 0 0 1 0 0 0 0 0999 V2000 + 103.6350 23.6756 -11.6459 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7509 24.2130 -11.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6348 23.8062 -9.7869 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3565 23.4685 -9.0055 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2229 25.5235 -11.5705 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.0797 25.6362 -12.8194 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.2231 26.9081 -13.1623 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.5535 27.9539 -12.5422 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.6506 29.3916 -13.6216 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3839 27.6103 -11.3976 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.2624 26.2827 -10.9785 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 2 1 1 0 0 0 + 5 11 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 1 0 0 0 + 8 10 1 0 0 0 0 + 10 11 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 23 0 0 1 0 0 0 0 0999 V2000 + 109.1841 27.3952 -13.7246 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.4934 28.2519 -13.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.9851 29.4193 -14.6742 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.2622 29.9231 -15.9174 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0027 28.1717 -13.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5749 27.1440 -13.1933 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.0007 27.0793 -12.8233 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.3306 27.8328 -13.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0402 27.4603 -12.6926 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.9758 27.8290 -12.6628 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5885 28.7331 -13.2401 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2556 26.8646 -11.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1779 27.0924 -11.4063 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.7258 25.9939 -10.4597 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2332 24.7750 -10.4652 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2772 24.5639 -11.3480 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.8800 25.6815 -11.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0010 25.7724 -12.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4694 24.8055 -12.8293 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8538 29.0442 -13.4757 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1907 29.2495 -13.8633 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 5 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 6 0 0 0 + 9 10 1 0 0 0 0 + 9 18 1 0 0 0 0 + 10 12 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 17 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 8 2 0 0 0 0 + 21 5 2 0 0 0 0 + 21 20 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 12 12 0 0 0 0 0 0 0 0999 V2000 + 99.9459 28.8962 -12.4373 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.2516 28.5091 -13.2858 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8762 27.4887 -12.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9495 26.9015 -13.0373 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3276 25.6870 -12.4722 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8054 25.3281 -11.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1398 24.1297 -10.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6680 23.8252 -9.6015 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2122 23.3034 -11.2922 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9311 21.9381 -11.2773 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7243 26.0999 -10.7791 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1571 27.0271 -11.5189 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 12 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 11 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 9 10 1 0 0 0 0 + 9 7 1 0 0 0 0 + 12 11 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 13 13 0 0 0 0 0 0 0 0999 V2000 + 101.8379 29.3330 -13.6751 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6092 28.5100 -13.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8297 28.5645 -14.1678 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3693 28.7112 -13.8991 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3963 27.3338 -12.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1846 27.3073 -11.9418 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8184 26.2719 -11.0253 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7384 25.2398 -10.8674 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4747 24.1598 -9.9549 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2866 23.2658 -9.7989 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4974 24.2181 -9.2478 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9609 25.2654 -11.4902 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2970 26.3300 -12.3230 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 5 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 13 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 2 0 0 0 0 + 12 8 2 0 0 0 0 + 13 12 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 10 10 0 0 0 0 0 0 0 0999 V2000 + 101.4108 23.8328 -10.4863 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2089 24.6457 -10.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5170 24.2082 -10.2754 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3162 24.7557 -8.8870 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0437 25.9690 -11.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7753 26.5463 -11.2933 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6463 27.6488 -12.0596 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6187 28.1292 -12.8537 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8140 27.4605 -12.9015 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0291 26.3468 -12.0997 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 2 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 5 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 24 0 0 1 0 0 0 0 0999 V2000 + 101.5713 29.2681 -13.5364 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5192 28.2712 -12.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3941 27.6551 -12.3000 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.7576 26.5132 -11.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8865 25.6944 -10.8803 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4450 24.5889 -10.2172 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7733 24.3378 -10.3390 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6356 25.1993 -11.0350 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1238 26.2973 -11.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6751 27.4116 -12.4456 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.9295 27.7141 -12.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3663 28.9314 -13.3293 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7607 28.8638 -13.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6103 29.8436 -13.8987 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.9572 29.5691 -13.9584 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.2356 30.8148 -14.4932 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 108.4548 28.3012 -13.5811 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5828 27.3238 -13.1553 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2268 27.6488 -13.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1155 26.8537 -12.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1933 25.7588 -12.0809 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 10 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 4 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 1 0 0 0 + 10 9 1 0 0 0 0 + 11 20 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 13 19 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 15 17 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 41 36 0 0 1 0 0 0 0 0999 V2000 + 101.8742 25.6036 -13.5731 O 0 0 0 0 0 1 0 0 0 0 0 0 + 102.4936 25.3957 -12.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3722 26.2550 -12.6539 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0933 27.6108 -13.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3524 28.2080 -13.9519 O 0 0 0 0 0 1 0 0 0 0 0 0 + 105.5854 28.1970 -13.1632 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3529 29.2106 -13.4097 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7915 29.1017 -13.6224 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.9319 28.5148 -13.2836 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.5183 29.2960 -14.8858 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.7608 30.1352 -15.7385 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.3220 30.6870 -17.2612 O 0 0 0 0 0 1 0 0 0 0 0 0 + 107.9934 30.3269 -17.8864 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3434 31.1790 -18.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5899 31.9039 -19.3552 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8158 32.9371 -20.4584 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2832 32.8741 -21.6064 F 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3815 32.8263 -20.4824 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3414 31.9690 -19.1472 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.9119 31.3162 -19.1593 F 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2076 31.0621 -18.1834 C 0 0 0 0 0 1 0 0 0 0 0 0 + 110.5866 30.2606 -14.4836 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.9851 30.3525 -13.2564 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.9204 24.0346 -11.4754 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8618 23.5171 -10.8011 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5604 22.3871 -9.8279 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.1060 21.5128 -9.3066 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.7684 20.7491 -8.1971 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1105 20.6503 -7.7232 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5065 20.0843 -6.7146 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4831 19.2553 -6.1614 C 0 0 0 0 0 2 0 0 0 0 0 0 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29 30 1 0 0 0 0 + 30 31 1 0 0 0 0 + 31 32 1 0 0 0 0 + 32 39 1 0 0 0 0 + 36 34 1 6 0 0 0 + 36 38 1 0 0 0 0 + 37 36 1 0 0 0 0 + 39 33 2 0 0 0 0 + 39 37 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 41 44 0 0 1 0 0 0 0 0999 V2000 + 104.8058 25.3339 -14.4544 O 0 0 0 0 0 1 0 0 0 0 0 0 + 104.2143 25.8673 -13.1062 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.0764 26.8004 -13.1280 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6177 27.8353 -13.7224 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.5374 27.8923 -14.6333 O 0 0 0 0 0 1 0 0 0 0 0 0 + 104.0481 28.9769 -13.9682 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.6732 29.9882 -14.5224 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.8454 30.2553 -15.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.9179 30.4199 -14.6933 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.9683 30.8312 -15.6104 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.8880 31.1212 -16.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.9773 31.5441 -17.6924 O 0 0 0 0 0 0 0 0 0 0 0 0 + 109.2893 31.7774 -18.3140 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.1608 31.8045 -19.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.1962 30.5745 -20.1477 C 0 0 0 0 0 3 0 0 0 0 0 0 + 111.1332 30.4802 -21.2865 C 0 0 0 0 0 3 0 0 0 0 0 0 + 111.7723 31.5291 -21.6574 C 0 0 0 0 0 0 0 0 0 0 0 0 + 112.8998 31.3156 -21.8657 F 0 0 0 0 0 0 0 0 0 0 0 0 + 111.7303 32.6971 -21.1290 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.8142 32.8174 -20.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.4795 33.7487 -19.9802 F 0 0 0 0 0 0 0 0 0 0 0 0 + 106.9303 31.0461 -16.8762 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.0365 30.6364 -16.0204 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5336 25.2651 -12.2970 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4896 25.1374 -11.4271 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2656 23.9978 -10.4447 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.8124 22.9335 -10.1342 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1882 21.8665 -9.5657 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0412 21.7603 -8.7987 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.2905 20.6847 -7.9779 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9181 19.7543 -7.9306 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5606 18.4762 -7.9006 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.1342 17.3116 -7.0778 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6574 16.0215 -7.0629 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.9936 15.9112 -7.7323 C 0 0 1 0 0 3 0 0 0 0 0 0 + 100.5244 15.2393 -7.6234 F 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3923 17.1403 -8.4867 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.9358 18.1479 -8.8111 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.7359 18.7662 -9.9800 F 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3784 23.1207 -8.7439 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5189 24.1673 -9.6642 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 24 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 3 1 0 0 0 0 + 6 4 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 17 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 20 14 1 0 0 0 0 + 22 11 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 8 2 0 0 0 0 + 24 25 1 0 0 0 0 + 26 25 1 1 0 0 0 + 26 27 1 0 0 0 0 + 26 41 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 40 1 0 0 0 0 + 29 30 1 6 0 0 0 + 30 31 1 0 0 0 0 + 32 31 1 6 0 0 0 + 32 33 1 0 0 0 0 + 33 34 1 0 0 0 0 + 35 36 1 1 0 0 0 + 35 34 1 0 0 0 0 + 37 35 1 0 0 0 0 + 38 39 1 1 0 0 0 + 38 37 1 0 0 0 0 + 38 32 1 0 0 0 0 + 41 40 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 37 37 0 0 1 0 0 0 0 0999 V2000 + 103.7609 26.6338 -13.2187 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2109 25.8199 -12.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2764 25.5682 -12.7492 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7127 25.0308 -11.8075 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.9376 23.8056 -11.7487 O 0 0 0 0 0 1 0 0 0 0 0 0 + 107.4217 25.3887 -11.7075 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.1846 25.0489 -11.7834 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.6453 25.0722 -11.8173 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.3013 25.4953 -11.6928 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.8992 25.2181 -11.9885 C 0 0 0 0 0 1 0 0 0 0 0 0 + 112.6634 24.0929 -11.4307 C 0 0 0 0 0 2 0 0 0 0 0 0 + 113.9563 23.6835 -11.1074 O 0 0 0 0 0 0 0 0 0 0 0 0 + 114.4751 23.0466 -10.8667 C 0 0 0 0 0 2 0 0 0 0 0 0 + 115.4573 21.7041 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17.8606 -8.4573 C 0 0 0 0 0 1 0 0 0 0 0 0 + 96.0001 18.8874 -8.6289 C 0 0 0 0 0 2 0 0 0 0 0 0 + 96.8277 19.9997 -8.6636 C 0 0 2 0 0 3 0 0 0 0 0 0 + 100.9348 22.9281 -9.7836 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8766 23.8004 -10.3956 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 22 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 20 1 0 0 0 0 + 11 20 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 13 1 1 0 0 0 + 14 15 1 0 0 0 0 + 14 19 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 21 8 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 2 0 0 0 0 + 24 37 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 2 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 1 0 0 0 0 + 32 33 1 6 0 0 0 + 34 31 1 0 0 0 0 + 34 32 1 0 0 0 0 + 35 30 1 6 0 0 0 + 35 31 1 0 0 0 0 + 35 32 1 0 0 0 0 + 36 27 1 0 0 0 0 + 37 36 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 32 0 0 0 0 0 0 0 0999 V2000 + 99.7611 27.7518 -12.0900 O 0 0 0 0 0 1 0 0 0 0 0 0 + 100.3433 26.6939 -11.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7379 26.4459 -11.8927 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4916 27.3202 -12.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0359 28.4111 -13.1575 O 0 0 0 0 0 1 0 0 0 0 0 0 + 103.9275 27.1479 -12.5934 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.7724 27.9868 -13.0741 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2207 27.8014 -13.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0624 28.8138 -13.4533 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.3960 28.7554 -13.4990 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.9844 27.5231 -13.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.3091 27.3534 -13.3957 O 0 0 0 0 0 0 0 0 0 0 0 0 + 110.5834 25.8592 -13.7608 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.1642 25.8999 -13.5445 C 0 0 0 0 0 3 0 0 0 0 0 0 + 112.6862 24.9398 -13.7751 C 0 0 0 0 0 2 0 0 0 0 0 0 + 114.0199 24.4299 -13.8602 C 0 0 0 0 0 2 0 0 0 0 0 0 + 114.9823 25.5214 -14.0426 C 0 0 0 0 0 2 0 0 0 0 0 0 + 114.4666 26.1307 -13.9592 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.9988 26.4096 -13.8613 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.1761 26.4552 -12.8414 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8113 26.6166 -12.6591 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.7699 25.6434 -10.8571 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3903 24.5491 -10.3623 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.7320 23.5379 -9.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.3743 23.5626 -9.3052 C 0 0 0 0 0 3 0 0 0 0 0 0 + 97.7866 22.5892 -8.4556 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.5390 21.5744 -8.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.0110 20.6101 -7.1807 O 0 0 0 0 0 1 0 0 0 0 0 0 + 99.9494 21.3627 -8.5369 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5422 22.5274 -9.1660 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 22 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 4 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 21 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 20 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 14 1 0 0 0 0 + 20 21 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 2 0 0 0 0 + 24 30 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 2 0 0 0 0 + 27 28 1 0 0 0 0 + 29 27 1 0 0 0 0 + 30 29 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 33 0 0 0 0 0 0 0 0999 V2000 + 108.6678 32.6070 -19.0147 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.0597 32.7069 -18.0365 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.2475 32.0550 -17.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.4384 31.9919 -16.6739 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.9495 31.4290 -15.6303 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.0757 31.1097 -15.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8108 30.6851 -14.4596 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6104 30.2011 -13.8205 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5452 29.4005 -13.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7254 29.5852 -14.9338 O 0 0 0 0 0 1 0 0 0 0 0 0 + 103.7716 28.3487 -13.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2896 27.2103 -12.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4673 27.1050 -13.5647 O 0 0 0 0 0 1 0 0 0 0 0 0 + 103.5076 26.0483 -12.2863 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4582 25.4610 -11.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3938 24.4663 -10.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2290 23.7361 -9.5833 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6557 22.3966 -9.0812 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6403 21.9778 -9.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0194 20.8325 -9.2770 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9007 20.0428 -8.9440 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0518 19.1007 -8.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9904 18.7581 -8.3797 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.3602 17.3666 -8.2168 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.9191 16.4379 -7.8080 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3601 16.4345 -7.9208 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9872 17.7339 -8.1598 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2740 22.7320 -10.5300 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6283 23.8922 -11.0334 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8069 31.1268 -16.4928 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.1961 31.5540 -17.4654 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 11 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 27 1 0 0 0 0 + 23 22 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 2 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 2 0 0 0 0 + 28 19 1 0 0 0 0 + 29 16 1 0 0 0 0 + 29 28 2 0 0 0 0 + 30 6 2 0 0 0 0 + 31 3 2 0 0 0 0 + 31 30 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 24 0 0 0 0 0 0 0 0999 V2000 + 101.8808 29.5153 -13.9974 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8488 28.9130 -13.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7573 27.6808 -12.8299 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6459 27.1101 -12.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4274 27.6556 -12.5302 O 0 0 0 0 0 1 0 0 0 0 0 0 + 101.7078 25.9778 -11.5442 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7120 25.3021 -11.0853 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7501 24.0785 -10.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9405 23.4729 -9.9609 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8179 22.3228 -9.1800 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.3959 22.0303 -8.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9506 21.3383 -7.7471 O 0 0 0 0 0 0 0 0 0 0 0 0 + 99.3302 22.5778 -9.0770 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.5514 23.4811 -10.0489 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.2637 29.2561 -14.0448 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.3279 28.5904 -13.6665 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.6971 29.0225 -13.9196 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0722 29.9661 -14.8076 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.3322 30.4182 -15.0369 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.2653 29.8102 -14.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.4580 30.1474 -14.8376 O 0 0 0 0 0 1 0 0 0 0 0 0 + 109.0089 28.7839 -13.4566 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.7081 28.4768 -13.1864 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 11 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 2 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 23 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 22 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 23 0 0 1 0 0 0 0 0999 V2000 + 106.5548 28.7647 -17.9437 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.1506 29.9857 -17.6756 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7664 30.2890 -16.5314 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4955 29.5500 -15.1854 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.1560 29.2386 -14.5814 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.1090 28.5390 -13.6705 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4794 27.6740 -12.9682 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5257 26.5283 -12.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4348 26.2816 -13.4667 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3999 25.8503 -11.7424 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6293 24.6651 -11.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2541 24.1127 -11.7660 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3140 24.3817 -10.1617 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7409 23.2010 -9.7004 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.2138 22.2376 -9.7562 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.3094 22.3806 -9.7606 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3527 20.8276 -9.5725 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6792 20.1500 -8.9564 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.8670 18.8756 -8.9414 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.3544 20.2880 -8.8796 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6468 21.5203 -9.0632 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.2130 29.9381 -14.7700 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.7223 30.7841 -15.8593 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8814 30.8771 -16.3056 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.8587 31.6284 -17.0810 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 22 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 10 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 13 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 1 0 0 0 0 + 15 14 1 1 0 0 0 + 15 21 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 6 0 0 0 + 18 20 1 0 0 0 0 + 21 20 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 39 35 0 0 1 0 0 0 0 0999 V2000 + 103.8273 25.5794 -12.8135 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6800 24.6276 -12.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0366 24.2603 -13.1074 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5642 24.3132 -13.0113 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.6838 23.8242 -13.5513 O 0 0 0 0 0 1 0 0 0 0 0 0 + 107.6335 25.0432 -13.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.4389 25.4291 -13.4090 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.7028 25.6146 -14.0898 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.1531 25.6827 -14.2136 C 0 0 0 0 0 3 0 0 0 0 0 0 + 111.7123 25.4430 -15.0941 C 0 0 1 0 0 3 0 0 0 0 0 0 + 112.3624 25.5614 -15.4075 C 0 0 0 0 0 2 0 0 0 0 0 0 + 113.5228 25.3159 -16.2951 O 0 0 0 0 0 0 0 0 0 0 0 0 + 114.0738 24.9327 -16.6247 C 0 0 0 0 0 1 0 0 0 0 0 0 + 114.9975 23.7942 -17.9929 C 0 0 0 0 0 2 0 0 0 0 0 0 + 115.3793 23.9193 -18.5819 C 0 0 0 0 0 2 0 0 0 0 0 0 + 116.1490 23.3108 -19.9294 C 0 0 0 0 0 2 0 0 0 0 0 0 + 115.9703 22.4942 -20.4220 C 0 0 0 0 0 2 0 0 0 0 0 0 + 116.3056 20.8041 -21.5758 F 0 0 0 0 0 15 0 0 0 0 0 0 + 115.4844 22.1093 -19.2650 C 0 0 0 0 0 2 0 0 0 0 0 0 + 114.8454 22.3366 -18.2451 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.9064 26.1390 -14.3726 C 0 0 0 0 0 1 0 0 0 0 0 0 + 110.4437 26.0604 -13.9746 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7323 23.7642 -11.7473 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6741 24.0917 -11.1003 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2899 22.9290 -10.2986 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.7879 22.1153 -10.3414 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0621 21.0869 -9.7554 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.7644 20.5956 -8.7265 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.9850 19.3658 -7.4407 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9106 18.9638 -6.9162 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.3737 17.3682 -5.8633 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5815 16.4620 -4.9784 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6145 15.1721 -4.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6507 14.3756 -4.1558 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.3649 12.9715 -2.6996 F 0 0 0 0 0 15 0 0 0 0 0 0 + 103.2790 15.0606 -4.3944 C 0 0 0 0 0 15 0 0 0 0 0 0 + 103.2670 17.0160 -5.2148 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0287 21.3727 -8.8268 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.2924 22.8813 -9.5247 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 23 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 6 0 0 0 + 6 4 1 0 0 0 0 + 7 6 3 0 0 0 0 + 9 8 2 0 0 0 0 + 9 22 1 0 0 0 0 + 10 21 1 1 0 0 0 + 10 22 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 14 1 0 0 0 0 + 23 24 1 0 0 0 0 + 25 24 1 6 0 0 0 + 25 39 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 1 1 0 0 0 + 27 38 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 1 6 0 0 0 + 29 30 1 0 0 0 0 + 31 37 2 0 0 0 0 + 32 33 1 0 0 0 0 + 33 34 3 0 0 0 0 + 37 32 1 0 0 0 0 + 38 39 1 1 0 0 0 + 38 28 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 28 0 0 0 0 0 0 0 0999 V2000 + 110.3329 31.0543 -13.9495 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.8205 31.7974 -14.9704 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.6089 31.2611 -15.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7841 30.5195 -14.5124 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5188 30.0562 -14.9662 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7064 29.2512 -14.1947 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5085 29.0142 -14.1338 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0021 27.8288 -13.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7891 26.7141 -13.4358 O 0 0 0 0 0 1 0 0 0 0 0 0 + 102.6660 28.0101 -13.0449 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1826 27.7251 -12.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7500 28.6929 -13.0966 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8311 26.3914 -12.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8251 25.7812 -11.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3724 24.6941 -10.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9667 24.7142 -9.5484 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3655 23.6796 -8.9767 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5702 22.5029 -9.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1956 21.2033 -8.4462 O 0 0 0 0 0 1 0 0 0 0 0 0 + 100.9852 22.3618 -10.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3130 21.0293 -10.0615 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9422 20.8860 -10.4498 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.0208 23.4752 -10.9743 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2530 30.1771 -16.2500 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9808 31.0414 -17.0252 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.1024 31.6901 -16.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.6921 32.7726 -17.0842 O 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 13 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 3 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 17 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 18 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 15 2 0 0 0 0 + 23 20 1 0 0 0 0 + 24 5 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 3 2 0 0 0 0 + 27 26 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 26 0 0 1 0 0 0 0 0999 V2000 + 102.9751 18.0209 -8.5322 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.1386 18.7110 -8.4172 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1688 20.0681 -8.5418 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.8377 20.4838 -9.3663 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3999 21.9903 -9.6345 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6520 22.8036 -9.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2334 24.0852 -9.7619 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1540 24.8253 -10.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4846 25.7314 -10.8640 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.1603 25.4700 -10.7204 O 0 0 0 0 0 1 0 0 0 0 0 0 + 101.3915 26.0073 -11.9650 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.9321 26.9018 -12.5713 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.0654 26.1387 -13.4770 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4007 28.0637 -13.0831 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0494 28.6162 -13.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9870 29.3978 -14.8168 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6662 30.0800 -15.7696 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.5487 30.7376 -17.1244 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8379 30.7978 -17.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1791 31.6944 -17.8264 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1732 32.2244 -18.5463 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.7783 30.1565 -16.3947 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.9476 29.4206 -15.2829 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6650 22.4585 -8.3364 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.1222 20.9549 -8.1438 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 6 0 0 0 + 3 25 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 24 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 3 0 0 0 0 + 9 10 1 6 0 0 0 + 9 8 1 0 0 0 0 + 11 9 1 1 0 0 0 + 12 14 1 6 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 11 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 22 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 16 1 0 0 0 0 + 24 25 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 37 38 0 0 1 0 0 0 0 0999 V2000 + 102.1372 26.1348 -13.1127 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7143 25.7987 -12.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8562 25.1747 -11.3926 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2161 24.5231 -10.8983 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.9286 23.3620 -9.9880 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.3325 22.6103 -9.9900 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.1174 21.2846 -9.4634 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.7197 20.7244 -8.9464 C 0 0 2 0 0 3 0 0 0 0 0 0 + 101.4019 19.5086 -8.3343 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5712 18.8546 -8.0154 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6774 17.0979 -7.8624 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8671 16.6626 -8.1436 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6357 15.2195 -8.2777 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0863 14.2681 -7.6201 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.5555 14.7905 -7.1551 C 0 0 0 0 0 1 0 0 0 0 0 0 + 100.9870 16.1806 -7.2249 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.8919 21.5924 -8.9303 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.1698 22.9482 -9.3302 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.9688 25.5826 -12.4471 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.9157 25.7927 -12.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3700 24.9667 -12.7873 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4373 26.9922 -12.9460 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.0818 28.1021 -12.8622 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9612 29.2758 -13.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2792 30.2303 -13.1069 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6223 31.1100 -13.7713 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.4332 30.8056 -14.7291 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.6162 31.5290 -15.0148 O 0 0 0 0 0 0 0 0 0 0 0 0 + 110.1648 31.4227 -15.6369 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.6730 31.2418 -15.9936 C 0 0 0 0 0 0 0 0 0 0 0 0 + 111.9923 30.5284 -16.4165 C 0 0 0 0 0 2 0 0 0 0 0 0 + 113.7989 29.8639 -16.9314 C 0 0 0 0 0 1 0 0 0 0 0 0 + 114.7084 30.2545 -16.4780 C 0 0 0 0 0 2 0 0 0 0 0 0 + 114.3098 31.1024 -16.3568 C 0 0 0 0 0 1 0 0 0 0 0 0 + 112.6601 31.7937 -16.0831 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.8808 30.0959 -15.0303 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4097 29.2866 -14.4911 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 19 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 18 1 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 18 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 17 1 0 0 0 0 + 8 17 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 16 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 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31.6179 -19.5608 C 0 0 0 0 0 15 0 0 0 0 0 0 + 112.7079 31.7154 -19.8524 C 0 0 0 0 0 2 0 0 0 0 0 0 + 113.6573 31.8983 -21.1755 C 0 0 0 0 0 2 0 0 0 0 0 0 + 113.3895 32.1485 -22.0073 C 0 0 0 0 0 2 0 0 0 0 0 0 + 113.6118 30.8524 -23.4611 F 0 0 0 0 0 15 0 0 0 0 0 0 + 112.6309 32.2687 -21.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 + 111.6670 32.3167 -20.2489 C 0 0 2 0 0 3 0 0 0 0 0 0 + 111.3400 32.5275 -19.7667 F 0 0 0 0 0 0 0 0 0 0 0 0 + 109.7534 30.8366 -14.6235 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.5247 30.1100 -13.9162 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3604 25.2612 -13.2956 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5147 25.2522 -13.0718 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.3684 25.0961 -13.7515 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4274 25.3739 -11.9175 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5309 24.7226 -11.4291 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4038 23.5762 -10.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4537 22.5695 -10.0907 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9150 21.3877 -9.4666 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3792 21.1773 -8.7181 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.7371 19.9573 -7.8553 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6190 19.1606 -7.6151 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4560 17.7143 -7.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5951 17.2671 -7.6496 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9247 16.1314 -7.4736 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5784 15.2580 -6.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7203 14.1065 -6.4095 F 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7995 15.6201 -5.8849 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.4687 16.7011 -6.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2149 17.0047 -5.6559 F 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1034 22.4969 -8.4067 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.1281 23.6826 -9.1488 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 23 1 0 0 0 0 + 2 21 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 20 1 0 0 0 0 + 5 4 1 1 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 1 1 0 0 0 + 8 19 1 0 0 0 0 + 10 9 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 13 1 0 0 0 0 + 16 13 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 12 1 0 0 0 0 + 17 12 1 0 0 0 0 + 17 18 1 1 0 0 0 + 19 20 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 24 1 1 0 0 0 + 23 22 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 41 2 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 40 1 0 0 0 0 + 29 30 1 1 0 0 0 + 30 31 1 0 0 0 0 + 31 32 1 0 0 0 0 + 32 38 1 0 0 0 0 + 33 34 1 0 0 0 0 + 33 32 2 0 0 0 0 + 34 35 2 0 0 0 0 + 35 36 1 0 0 0 0 + 35 37 1 0 0 0 0 + 38 37 2 0 0 0 0 + 38 39 1 0 0 0 0 + 41 40 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 41 40 0 0 1 0 0 0 0 0999 V2000 + 104.8429 25.5850 -13.9971 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8430 25.9446 -12.9619 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1174 25.3275 -12.0633 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3171 24.8833 -11.5427 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9483 23.4739 -10.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5901 22.5379 -10.1337 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.4771 21.3364 -9.4708 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8485 21.1340 -8.9035 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8007 19.8710 -8.1534 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0727 19.0154 -7.9865 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.2838 17.8226 -7.0202 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.1048 16.9363 -6.8100 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.2602 15.8891 -5.8615 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4486 14.9573 -5.9002 F 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9856 15.5827 -5.2736 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3763 16.3868 -5.3768 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.1266 15.5869 -4.8814 F 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4453 17.2647 -6.3450 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3313 22.2436 -9.0066 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3344 23.3221 -9.7953 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9304 26.4149 -12.5829 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6471 26.5753 -13.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2727 25.7202 -13.0290 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1650 27.8735 -13.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1818 28.6354 -13.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8338 29.8408 -14.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7590 30.1570 -15.6718 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.6382 31.0457 -16.7889 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.3591 31.6461 -16.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.8734 32.5902 -17.0713 O 0 0 0 0 0 0 0 0 0 0 0 0 + 109.2414 32.7944 -17.9302 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.6653 33.3471 -18.9883 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.9843 33.2831 -19.4125 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.5738 33.1827 -20.8104 C 0 0 0 0 0 2 0 0 0 0 0 0 + 113.6825 32.5736 -21.1871 F 0 0 0 0 0 0 0 0 0 0 0 0 + 113.1306 34.2440 -20.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 + 112.7523 34.4640 -20.2622 C 0 0 0 0 0 2 0 0 0 0 0 0 + 113.9086 35.2474 -20.6955 F 0 0 0 0 0 0 0 0 0 0 0 0 + 111.3511 34.2099 -19.1866 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.5003 31.6059 -15.4031 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.8409 30.7020 -14.4403 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 21 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 20 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 18 1 0 0 0 0 + 12 18 1 0 0 0 0 + 13 15 1 0 0 0 0 + 14 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 1 6 0 0 0 + 18 16 1 0 0 0 0 + 19 8 1 0 0 0 0 + 20 19 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 22 1 0 0 0 0 + 25 24 3 0 0 0 0 + 26 41 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 2 0 0 0 0 + 28 29 2 0 0 0 0 + 28 27 1 0 0 0 0 + 29 40 1 0 0 0 0 + 30 29 1 0 0 0 0 + 31 30 1 0 0 0 0 + 32 31 1 0 0 0 0 + 33 39 1 0 0 0 0 + 33 32 1 0 0 0 0 + 34 36 1 0 0 0 0 + 35 34 1 0 0 0 0 + 36 37 2 0 0 0 0 + 38 36 1 0 0 0 0 + 40 41 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 26 30 0 0 1 0 0 0 0 0999 V2000 + 100.7026 27.9009 -12.2351 N 0 0 0 0 0 1 0 0 0 0 0 0 + 102.0048 27.9195 -12.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2751 28.9411 -13.6031 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5539 29.0869 -13.8980 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.6187 28.3620 -13.5017 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2892 27.3086 -12.8094 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0160 26.9888 -12.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0967 25.7139 -11.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1240 24.9205 -11.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8018 25.1640 -11.2324 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.8225 24.4149 -10.6028 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.1415 23.4443 -9.8012 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4736 23.0415 -9.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8158 21.8802 -9.0541 O 0 0 0 0 0 1 0 0 0 0 0 0 + 102.4255 23.7950 -10.4790 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.4398 25.4372 -11.6147 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.1145 26.3426 -12.2974 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5526 26.3702 -12.4331 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.2364 26.1438 -11.0201 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.0623 24.9959 -11.6181 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.0392 24.0405 -10.4796 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.9674 23.8286 -9.7059 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0594 22.9758 -9.1669 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.8820 22.0391 -8.7830 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.4324 23.0291 -9.3197 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1144 24.9815 -12.9109 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 7 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 17 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 2 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 0 + 101.3731 27.8968 -12.6844 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2468 26.6458 -12.5775 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3957 25.7146 -12.7646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6048 23.9024 -12.4739 S 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5936 23.9124 -10.8213 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.4662 24.9248 -9.9638 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6196 24.4838 -9.0200 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.4284 23.2061 -9.3557 C 0 0 2 0 0 3 0 0 0 0 0 0 + 100.6848 22.1135 -9.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.5698 22.5093 -8.5232 F 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2993 20.8758 -8.8350 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7456 20.6232 -9.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4142 19.4846 -8.6099 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.8626 18.2704 -8.0804 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7808 17.4106 -7.5704 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.8960 18.0545 -7.7938 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0239 17.5603 -7.0515 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.6471 19.1712 -8.5892 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1101 21.5264 -9.9083 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5001 22.7605 -10.1036 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6393 26.2661 -12.8505 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7392 27.5961 -13.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 8 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 33 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 15 1 6 0 0 0 + 16 31 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 20 1 1 0 0 0 + 19 18 1 0 0 0 0 + 20 22 2 0 0 0 0 + 20 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 6 0 0 0 + 24 29 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 27 26 1 0 0 0 0 + 27 28 1 0 0 0 0 + 29 27 1 0 0 0 0 + 30 23 2 0 0 0 0 + 31 30 1 0 0 0 0 + 31 19 1 0 0 0 0 + 32 14 2 0 0 0 0 + 33 11 2 0 0 0 0 + 33 32 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 25 0 0 1 0 0 0 0 0999 V2000 + 101.6984 23.5478 -9.5021 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.3741 24.7648 -10.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4123 25.3457 -10.9474 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2749 26.4125 -11.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1205 26.9531 -12.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0164 26.4616 -11.5551 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.1416 25.3533 -10.6204 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.8540 24.3401 -9.7076 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2628 28.0868 -12.9530 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5503 28.3078 -13.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0108 29.0868 -13.8805 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2699 27.3772 -12.2414 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.5600 27.3541 -11.8509 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1520 28.4348 -12.5266 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6284 28.1443 -13.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3928 26.9459 -14.3225 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4912 29.0597 -14.4943 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.7426 30.2370 -13.9986 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.8490 30.9586 -14.4060 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.4570 30.4522 -15.6778 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.1271 29.3423 -16.1604 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.0890 28.6158 -15.6937 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.2162 27.2858 -15.7017 O 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 2 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 5 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 12 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 13 1 1 0 0 0 + 12 4 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 18 1 0 0 0 0 + 17 15 1 1 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 23 1 1 0 0 0 + 22 17 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 33 37 0 0 1 0 0 0 0 0999 V2000 + 110.4365 26.7612 -13.5076 O 0 0 0 0 0 0 0 0 0 0 0 0 + 109.3963 26.9771 -12.7463 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.6122 28.1347 -12.1298 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1897 27.8287 -12.2063 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4867 28.2796 -13.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0268 28.8729 -14.1747 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0520 28.0348 -13.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3592 28.7419 -14.1406 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1019 28.8103 -14.2633 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4502 28.0748 -13.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1871 27.9592 -13.2272 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7877 26.9601 -12.5406 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8135 26.4657 -11.9524 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6174 25.4111 -11.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4024 24.8787 -10.6586 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.1794 23.8388 -9.8606 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.2304 22.9005 -9.5850 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5093 23.8025 -9.5487 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6031 24.9173 -10.3877 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9219 27.1349 -12.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2810 27.1737 -12.3721 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.6391 26.0077 -12.8942 N 0 0 0 0 0 2 0 0 0 0 0 0 + 109.4313 24.7599 -13.2105 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.7359 23.9059 -12.4101 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.1966 22.6530 -12.7830 C 0 0 1 0 0 3 0 0 0 0 0 0 + 109.7520 21.8678 -13.0433 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.6184 20.8881 -13.7204 N 0 0 0 0 0 2 0 0 0 0 0 0 + 111.7449 21.2489 -13.9601 C 0 0 2 0 0 3 0 0 0 0 0 0 + 112.7604 20.3074 -14.1192 C 0 0 0 0 0 3 0 0 0 0 0 0 + 113.8302 20.4409 -13.2923 C 0 0 0 0 0 3 0 0 0 0 0 0 + 113.9684 21.5709 -12.3759 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.8553 22.7082 -12.3909 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.5815 22.3349 -12.9542 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 21 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 10 20 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 19 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 13 2 0 0 0 0 + 22 2 1 0 0 0 0 + 23 22 1 0 0 0 0 + 23 24 2 0 0 0 0 + 25 24 1 6 0 0 0 + 26 25 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 29 1 1 0 0 0 + 28 27 1 0 0 0 0 + 28 33 1 0 0 0 0 + 29 30 2 0 0 0 0 + 30 31 1 0 0 0 0 + 32 31 1 0 0 0 0 + 33 25 1 0 0 0 0 + 33 32 1 1 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 35 38 0 0 1 0 0 0 0 0999 V2000 + 108.3974 23.5221 -12.9080 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.6296 24.2007 -12.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.4930 25.3648 -12.9823 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2077 25.6104 -13.3324 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1939 25.3515 -13.0262 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.6224 24.9550 -13.7962 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0903 26.2530 -13.1041 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.0412 27.1211 -13.6854 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.1850 28.0435 -13.7854 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9276 27.7677 -13.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8844 28.3121 -12.9979 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0275 27.6309 -12.3486 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5926 26.6361 -12.0971 C 0 0 2 0 0 3 0 0 0 0 0 0 + 100.9397 25.6327 -11.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5114 24.8322 -10.5903 O 0 0 0 0 0 0 0 0 0 0 0 0 + 99.6824 25.0761 -10.6596 C 0 0 0 0 0 2 0 0 0 0 0 0 + 98.8938 25.7297 -10.7337 C 0 0 0 0 0 1 0 0 0 0 0 0 + 97.2705 24.7745 -10.1380 C 0 0 0 0 0 1 0 0 0 0 0 0 + 96.8542 23.3314 -9.4101 C 0 0 0 0 0 2 0 0 0 0 0 0 + 97.7021 22.8698 -9.2140 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.0263 23.5713 -9.6976 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.8394 26.7998 -12.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9840 26.0863 -12.6930 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.5260 23.7247 -11.9746 N 0 0 0 0 0 2 0 0 0 0 0 0 + 110.1823 23.1050 -11.0089 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.8395 22.3544 -11.0374 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.8493 21.6656 -11.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 + 112.6472 20.9322 -10.7693 C 0 0 0 0 0 3 0 0 0 0 0 0 + 113.4133 20.2684 -11.8435 N 0 0 0 0 0 0 0 0 0 0 0 0 + 113.1271 20.5754 -13.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 + 113.7715 20.2846 -13.9687 C 0 0 0 0 0 2 0 0 0 0 0 0 + 113.4346 21.0513 -15.1358 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.8419 22.2346 -15.1625 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.1492 22.5678 -13.7579 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.1119 21.3271 -12.9352 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 24 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 6 0 0 0 + 6 4 1 0 0 0 0 + 7 8 1 6 0 0 0 + 7 5 1 0 0 0 0 + 7 23 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 10 22 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 1 0 0 0 + 14 16 1 0 0 0 0 + 14 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 13 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 25 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 1 0 0 0 0 + 27 28 2 0 0 0 0 + 29 28 1 0 0 0 0 + 30 35 1 0 0 0 0 + 30 29 2 0 0 0 0 + 31 30 1 0 0 0 0 + 32 31 1 0 0 0 0 + 33 32 1 0 0 0 0 + 33 34 1 0 0 0 0 + 35 34 1 6 0 0 0 + 35 27 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 31 0 0 0 0 0 0 0 0999 V2000 + 107.1951 22.0850 -11.1797 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4904 23.0975 -11.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6939 24.2035 -12.0629 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.8038 25.2390 -12.1259 N 0 0 0 0 0 1 0 0 0 0 0 0 + 104.7517 25.4020 -12.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6763 24.7900 -12.4825 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8723 26.4391 -12.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3283 27.3944 -12.5875 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7856 28.5266 -13.0852 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5713 28.3772 -13.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7948 29.1747 -13.3602 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.7100 28.9715 -12.8758 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.7937 27.8677 -12.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.7080 27.4621 -12.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.4821 26.4010 -11.3851 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.5429 25.8417 -10.5428 C 0 0 0 0 0 2 0 0 0 0 0 0 + 97.5767 27.2616 -11.2068 C 0 0 0 0 0 2 0 0 0 0 0 0 + 97.3261 28.3688 -11.5460 C 0 0 0 0 0 2 0 0 0 0 0 0 + 98.5383 28.3979 -11.9659 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0290 27.5146 -12.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8013 26.4987 -12.3527 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.4460 23.0200 -10.7423 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1793 21.8151 -9.8697 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2048 21.0640 -9.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8245 19.7923 -8.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3535 18.6805 -8.8088 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3868 17.5678 -8.0577 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1994 18.2012 -8.0261 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6864 19.4455 -8.3980 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 22 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 20 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 19 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 13 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 7 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 3 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 29 2 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 1 0 0 0 0 + 29 28 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 35 0 0 1 0 0 0 0 0999 V2000 + 101.0432 23.2924 -9.0091 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8259 23.6587 -9.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5842 24.8826 -10.5162 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5377 25.3836 -11.2442 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5123 26.6469 -11.9757 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4046 27.3930 -12.2480 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3909 28.5616 -12.9335 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6112 29.0081 -13.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9263 30.0217 -14.1863 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3036 30.2864 -14.0391 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.8455 29.3144 -13.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3414 29.2029 -13.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.9184 28.0860 -12.7487 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.2652 28.0054 -12.6220 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.1093 28.9495 -13.2131 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.5920 30.0992 -13.6489 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.1953 30.2583 -13.6079 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8106 28.3815 -13.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7375 27.1328 -12.5527 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9417 23.0186 -9.8451 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.3122 21.6730 -9.3971 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.3940 21.0140 -9.7453 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.4634 19.6630 -9.4950 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.3118 19.1346 -8.5458 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4317 17.7559 -8.7429 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3285 17.4122 -9.4778 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.2414 16.4160 -9.3580 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6569 16.1944 -10.6173 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8379 17.1495 -11.7172 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5475 18.3197 -11.5395 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0437 18.5216 -10.2156 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 18 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 18 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 12 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 5 2 0 0 0 0 + 20 2 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 6 0 0 0 + 23 24 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 27 1 1 0 0 0 + 26 25 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 30 1 0 0 0 0 + 29 28 2 0 0 0 0 + 31 30 1 6 0 0 0 + 31 23 1 0 0 0 0 + 31 26 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 32 0 0 1 0 0 0 0 0999 V2000 + 106.3251 23.7541 -12.4011 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3727 23.8867 -11.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4951 24.7662 -11.6341 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.9126 25.9302 -12.2131 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9853 26.9612 -12.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4245 27.8745 -12.9085 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0618 28.9259 -13.5203 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8764 28.8071 -13.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2468 29.6020 -13.6958 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.9224 29.3735 -12.8254 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0823 28.2642 -12.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1153 27.9931 -12.4901 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.6853 26.6205 -11.7492 C 0 0 0 0 0 1 0 0 0 0 0 0 + 99.6759 26.1358 -13.1547 C 0 0 0 0 0 1 0 0 0 0 0 0 + 99.3136 28.6327 -13.5436 C 0 0 0 0 0 1 0 0 0 0 0 0 + 98.9502 29.2799 -13.3012 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.0727 29.1578 -12.6455 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.1483 27.8560 -12.8173 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7467 26.9518 -12.3551 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.0356 22.9662 -10.4997 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6583 22.0004 -9.9890 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5519 21.5532 -10.4251 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5908 20.1053 -10.8534 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.3674 19.3780 -11.8888 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8325 18.2842 -11.9143 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9694 18.0381 -10.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1586 16.9188 -9.4740 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.2206 16.6274 -8.2588 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.1954 17.8111 -7.7283 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9682 19.0406 -8.4873 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.6524 19.0977 -9.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 20 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 19 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 18 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 11 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 21 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 1 0 0 0 + 23 31 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 31 2 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 2 0 0 0 0 + 28 29 1 0 0 0 0 + 30 29 2 0 0 0 0 + 31 30 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 30 0 0 1 0 0 0 0 0999 V2000 + 100.7578 22.8731 -9.3860 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7240 23.2686 -9.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5704 24.4944 -10.5940 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6030 25.0766 -11.0778 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5690 26.2987 -11.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4735 27.0054 -12.0868 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4063 28.1795 -12.7471 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5942 28.6529 -13.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8393 29.7561 -13.9247 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.1578 29.9603 -14.0442 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7890 28.9132 -13.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2493 28.8090 -13.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0415 29.8343 -14.0797 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.4584 29.7617 -14.0022 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.0170 28.6013 -13.6416 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.2605 27.6143 -13.1200 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8988 27.7010 -13.0809 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7940 27.9937 -13.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8010 26.7605 -12.4232 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8761 22.7044 -9.7449 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9911 21.2845 -9.5247 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1133 20.3150 -9.3925 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3758 19.1982 -8.4180 C 0 0 2 0 0 3 0 0 0 0 0 0 + 101.1439 18.7737 -7.5922 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.9360 17.4676 -7.4779 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0647 17.5379 -7.9299 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7961 18.8899 -8.0118 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 20 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 18 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 18 2 0 0 0 0 + 12 11 1 0 0 0 0 + 12 17 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 5 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 23 22 1 1 0 0 0 + 23 27 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 106.5943 22.8057 -13.2223 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8339 23.2493 -11.7525 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8988 24.3545 -11.8752 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6347 25.2378 -12.7138 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.1111 26.5204 -12.6207 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.9359 27.6736 -13.2101 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0925 28.4768 -13.4041 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1471 28.1890 -12.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6880 28.6975 -12.7580 N 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9793 27.8077 -12.3509 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7963 26.5785 -12.2027 C 0 0 2 0 0 3 0 0 0 0 0 0 + 100.0845 25.4769 -11.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3448 24.4442 -11.2225 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.8895 23.0950 -10.3903 C 0 0 0 0 0 2 0 0 0 0 0 0 + 98.4500 22.7449 -10.6679 C 0 0 0 0 0 2 0 0 0 0 0 0 + 97.7829 24.0193 -11.1512 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.5235 25.4008 -11.6284 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0172 26.9079 -12.4644 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.1198 26.3309 -11.9653 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9744 22.6120 -10.5190 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9072 21.6256 -10.3272 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8189 21.0865 -8.9729 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.3325 20.5226 -8.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.6680 20.6844 -9.1434 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.4336 19.7674 -8.6811 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.5782 19.2678 -7.7067 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.1593 18.9562 -7.3418 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.2941 19.7209 -7.9307 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 20 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 6 0 0 0 + 5 19 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 18 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 1 0 0 0 + 12 17 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 11 1 0 0 0 0 + 18 19 1 1 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 28 2 0 0 0 0 + 24 23 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 0 0 0 0 + 28 27 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 33 0 0 1 0 0 0 0 0999 V2000 + 102.8327 20.6955 -8.2937 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.1765 21.9031 -9.1665 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.2151 22.9544 -9.1796 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0637 23.8603 -10.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9817 23.9883 -10.8449 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8017 24.1820 -10.5518 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4472 25.1529 -11.1907 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4006 26.2378 -11.7196 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7477 27.0400 -11.9488 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1719 27.9474 -12.7515 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2988 27.9936 -13.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8266 28.7602 -14.0450 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9487 28.9382 -13.9873 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.2657 28.2435 -13.2204 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.6156 28.3378 -13.0454 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.1920 27.6373 -12.2563 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6331 27.3807 -12.6665 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.5012 28.3616 -12.8523 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9304 29.3822 -12.8881 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4822 29.4097 -12.9106 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1406 27.5423 -12.7689 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.6884 26.6231 -12.2373 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5050 22.1677 -9.5380 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.0678 22.2371 -8.4537 O 0 0 0 0 0 1 0 0 0 0 0 0 + 105.0205 21.1886 -10.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0930 19.8604 -10.4395 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.7880 19.0107 -11.2381 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2796 19.4605 -12.3927 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2376 20.8263 -12.5305 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.6035 21.7207 -11.6413 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 1 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 4 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 21 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 14 13 1 6 0 0 0 + 14 15 1 0 0 0 0 + 14 21 1 0 0 0 0 + 15 20 1 1 0 0 0 + 15 16 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 22 1 6 0 0 0 + 22 8 1 0 0 0 0 + 23 2 1 0 0 0 0 + 23 24 1 1 0 0 0 + 25 26 1 0 0 0 0 + 25 23 1 0 0 0 0 + 27 26 2 0 0 0 0 + 28 27 1 0 0 0 0 + 29 28 2 0 0 0 0 + 29 30 1 0 0 0 0 + 30 25 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 33 0 0 1 0 0 0 0 0999 V2000 + 106.0507 23.8029 -13.4089 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5911 24.8303 -13.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1720 25.9426 -13.7092 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4520 27.1698 -13.7062 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.9690 27.2185 -13.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6531 28.5427 -13.2974 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5142 28.9590 -13.0969 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6586 28.0431 -12.6553 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5442 28.4455 -11.9944 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.9303 27.4702 -11.3768 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6126 26.2685 -11.8313 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1452 25.0133 -11.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8548 23.9349 -11.8653 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4269 22.8896 -11.4252 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2135 22.6237 -10.3832 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.5419 23.6517 -10.2758 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.9865 24.8828 -10.8753 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7890 26.7374 -12.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9346 26.2175 -13.0471 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8949 25.2161 -11.7542 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7361 24.3184 -10.5881 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.3489 24.4536 -9.9894 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5684 25.3853 -9.6570 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3662 24.6284 -9.3864 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.4545 23.5287 -9.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.4924 23.4493 -7.8679 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.4525 22.8111 -7.2910 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.1397 21.7979 -8.0031 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.1839 21.9746 -9.3783 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.5555 23.1001 -9.9616 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 20 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 19 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 18 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 17 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 17 16 2 0 0 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3 0 0 0 0 0 0 + 101.1874 23.6081 -9.5976 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.8590 23.0901 -9.4419 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.1058 24.0033 -9.7270 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.5253 25.2754 -10.5665 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7014 26.7696 -12.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0152 26.2691 -12.3692 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.6065 25.5418 -13.4957 N 0 0 0 0 0 2 0 0 0 0 0 0 + 110.7257 24.6520 -13.9493 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.0392 25.4868 -13.8804 C 0 0 0 0 0 1 0 0 0 0 0 0 + 112.7989 24.4358 -14.7898 C 0 0 0 0 0 2 0 0 0 0 0 0 + 113.4372 24.2659 -14.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 113.7315 23.2680 -14.5299 C 0 0 0 0 0 2 0 0 0 0 0 0 + 115.0210 23.4869 -13.8982 C 0 0 0 0 0 1 0 0 0 0 0 0 + 114.5773 24.0347 -14.7205 N 0 0 0 0 0 0 0 0 0 0 0 0 + 112.8340 23.8427 -15.2212 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 19 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 18 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 10 1 6 0 0 0 + 11 12 1 0 0 0 0 + 12 17 1 1 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 19 2 0 0 0 0 + 18 11 1 0 0 0 0 + 20 2 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 20 1 0 0 0 0 + 24 23 1 0 0 0 0 + 24 27 1 0 0 0 0 + 24 25 1 0 0 0 0 + 27 25 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 24 1 0 0 0 0 + 28 23 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 106.3414 23.2006 -12.2657 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0479 23.0560 -11.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3066 24.0960 -11.4147 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3312 24.4574 -11.4729 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6454 25.6186 -11.8381 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1453 26.7332 -12.1897 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7827 27.7226 -12.7248 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5732 27.7911 -12.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6301 28.8144 -12.9914 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7816 28.4584 -12.7393 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8493 27.2791 -12.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.6005 26.6466 -12.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.2291 25.4345 -11.6634 C 0 0 0 0 0 2 0 0 0 0 0 0 + 98.1782 24.4182 -11.7129 C 0 0 0 0 0 2 0 0 0 0 0 0 + 97.1170 25.2496 -11.5901 C 0 0 0 0 0 2 0 0 0 0 0 0 + 97.3325 26.9945 -11.6299 C 0 0 0 0 0 2 0 0 0 0 0 0 + 98.3177 27.5044 -12.0216 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.9149 26.8391 -12.4090 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.5589 25.9274 -11.9069 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6841 22.1067 -10.8687 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2903 20.9567 -10.6720 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.8221 20.4244 -9.8087 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.4612 19.2119 -9.4985 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.9102 19.2242 -7.8811 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.2571 17.6836 -7.5001 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.1187 16.7684 -8.0195 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.0198 17.2143 -9.4143 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.7842 18.5682 -10.2569 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 20 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 18 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 18 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 17 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 1 0 0 0 + 19 5 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 23 22 1 6 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 23 1 0 0 0 0 + 28 27 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 32 0 0 1 0 0 0 0 0999 V2000 + 112.2310 24.6675 -11.9919 N 0 0 0 0 0 0 0 0 0 0 0 0 + 111.3845 25.5436 -12.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.2471 26.4852 -12.4408 C 0 0 2 0 0 3 0 0 0 0 0 0 + 110.2614 28.1313 -12.3332 S 0 0 0 0 0 0 0 0 0 0 0 0 + 108.4966 28.1682 -12.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.8101 29.4150 -12.4185 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4196 29.1906 -12.2123 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.7065 29.3818 -13.0464 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2802 29.2883 -13.2006 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6251 28.1538 -12.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2925 27.0918 -12.4073 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5819 26.0106 -11.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4044 24.8372 -11.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1262 24.3275 -12.5669 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.8997 23.1556 -12.4664 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9261 22.5810 -11.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8609 21.1345 -11.8738 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2033 23.1283 -10.1223 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.4787 24.2712 -10.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6214 24.9053 -8.9453 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2601 25.9418 -11.7413 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5576 27.0292 -12.1043 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2257 27.2997 -11.9516 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.0925 28.5334 -12.4374 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3419 29.0874 -12.9738 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1848 28.1434 -12.6897 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.9632 26.9348 -12.3813 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.9782 26.0647 -12.1773 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.6163 24.9000 -11.4199 N 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 3 0 0 0 0 + 3 4 1 0 0 0 0 + 3 28 1 0 0 0 0 + 3 2 1 1 0 0 0 + 5 6 1 0 0 0 0 + 5 27 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 26 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 21 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 19 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 16 2 0 0 0 0 + 16 18 1 0 0 0 0 + 17 16 1 0 0 0 0 + 19 18 2 0 0 0 0 + 19 20 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 21 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 26 2 0 0 0 0 + 25 24 1 0 0 0 0 + 26 22 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 1 1 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 32 35 0 0 1 0 0 0 0 0999 V2000 + 111.5522 32.2738 -16.7422 N 0 0 0 0 0 1 0 0 0 0 0 0 + 110.4975 31.9263 -16.1531 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.6235 31.2761 -15.3860 C 0 0 1 0 0 3 0 0 0 0 0 0 + 109.4539 31.7341 -14.1988 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.8569 31.0253 -13.2007 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.0482 30.1211 -13.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3774 29.5701 -12.4919 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5994 28.5908 -13.0496 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7947 28.4931 -12.8534 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4442 28.1470 -13.2023 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0899 27.0053 -12.7741 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9093 26.0431 -12.2726 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3406 25.0097 -11.7105 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.1779 23.9237 -11.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9145 23.7838 -9.5972 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.3130 22.8984 -8.8952 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1593 22.0670 -9.4465 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.6042 20.8562 -8.3503 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0017 22.3350 -10.6554 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3494 23.2539 -11.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8835 23.5762 -12.7669 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0947 24.8158 -11.7374 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2235 25.8734 -12.0980 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9385 25.9722 -11.8662 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5627 27.1008 -12.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.2150 27.0767 -11.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.8834 28.0532 -11.7476 O 0 0 0 0 0 0 0 0 0 0 0 0 + 98.4529 26.0155 -11.0647 O 0 0 0 0 0 1 0 0 0 0 0 0 + 101.6313 27.9177 -12.6042 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6558 27.1269 -12.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7545 29.8522 -14.8707 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.7458 30.1098 -15.7499 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 6 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 30 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 6 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 16 1 0 0 0 0 + 17 18 1 1 0 0 0 + 19 17 1 0 0 0 0 + 20 14 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 13 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 22 1 0 0 0 0 + 25 24 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 28 1 0 0 0 0 + 27 26 2 0 0 0 0 + 29 30 2 0 0 0 0 + 29 25 1 0 0 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0 0 0 0 0 0 + 105.7018 22.7332 -10.8425 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1424 22.2595 -9.9332 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6833 21.1290 -9.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3040 20.5749 -8.3905 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2735 19.2856 -8.0767 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7008 18.4272 -9.1028 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.5106 17.2937 -8.0750 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3430 16.4593 -7.1167 N 0 0 0 0 0 1 0 0 0 0 0 0 + 106.3110 19.0236 -10.1789 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4998 20.3587 -10.3883 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0886 25.4556 -11.3444 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0414 26.1122 -11.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7420 25.6798 -11.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5284 24.3899 -10.9928 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5109 23.9108 -10.2790 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.4153 24.6530 -10.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 + 97.9094 24.1117 -9.5108 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 99.4531 25.8819 -10.9012 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5934 26.3993 -11.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6337 27.9056 -12.2209 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2344 27.1201 -12.5334 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5242 27.5841 -12.8641 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8082 28.6235 -13.7140 N 0 0 0 0 0 0 0 0 0 0 0 0 + 109.5849 31.4860 -18.3476 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.2239 30.2687 -19.0957 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 27 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 21 1 0 0 0 0 + 22 23 1 1 0 0 0 + 23 24 1 0 0 0 0 + 25 22 1 0 0 0 0 + 26 25 1 0 0 0 0 + 26 19 2 0 0 0 0 + 28 29 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 30 1 0 0 0 0 + 30 31 2 0 0 0 0 + 32 31 1 0 0 0 0 + 32 33 1 0 0 0 0 + 34 32 2 0 0 0 0 + 35 29 2 0 0 0 0 + 35 34 1 0 0 0 0 + 36 35 1 0 0 0 0 + 37 28 2 0 0 0 0 + 38 37 1 0 0 0 0 + 38 13 1 0 0 0 0 + 39 11 2 0 0 0 0 + 39 38 1 0 0 0 0 + 40 5 1 0 0 0 0 + 41 2 1 0 0 0 0 + 41 40 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 32 0 0 0 0 0 0 0 0999 V2000 + 100.5615 29.0511 -12.2151 C 0 0 0 0 0 1 0 0 0 0 0 0 + 100.9899 27.6652 -12.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0798 26.7206 -11.6881 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7996 25.6755 -11.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3768 24.3756 -10.8060 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.1081 25.8372 -11.7257 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1006 24.9825 -11.6422 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2586 25.4443 -12.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4760 24.5676 -12.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4330 23.3486 -11.4436 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5203 22.5282 -11.4740 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.6382 22.9268 -12.1676 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.6836 24.0928 -12.8316 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5390 24.9053 -12.8212 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.4472 26.7157 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2 0 0 0 0 0 0 + 106.6758 24.5198 -12.8526 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3447 25.1438 -12.2555 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.9810 26.3119 -12.9794 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.7278 26.9849 -13.3813 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6438 27.0456 -12.8899 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5158 27.7609 -12.8476 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5965 27.1334 -12.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.4525 27.5759 -11.8034 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0027 25.8961 -11.6174 C 0 0 1 0 0 3 0 0 0 0 0 0 + 100.4279 24.8634 -10.8228 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0466 23.4904 -10.8626 C 0 0 0 0 0 1 0 0 0 0 0 0 + 99.4997 25.0247 -10.2273 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5180 25.5764 -12.2216 S 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0177 27.2085 -13.2581 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.4965 26.6509 -14.4710 N 0 0 0 0 0 0 0 0 0 0 0 0 + 110.4727 27.3124 -15.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 + 111.7450 26.7185 -15.7585 C 0 0 2 0 0 3 0 0 0 0 0 0 + 112.2728 27.3321 -17.0014 C 0 0 0 0 0 3 0 0 0 0 0 0 + 113.4911 26.9941 -17.4974 C 0 0 0 0 0 3 0 0 0 0 0 0 + 114.2050 26.2027 -16.8384 C 0 0 2 0 0 3 0 0 0 0 0 0 + 115.2944 26.3930 -18.0673 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 113.4028 25.1766 -16.0035 C 0 0 0 0 0 3 0 0 0 0 0 0 + 112.2189 25.4878 -15.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 + 111.2866 24.3114 -14.9568 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 110.3176 28.5386 -15.6621 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.1801 29.2658 -15.1974 N 0 0 0 0 0 0 0 0 0 0 0 0 + 109.0206 30.7201 -15.2532 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 1 0 0 0 + 6 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 1 0 0 0 + 9 10 1 0 0 0 0 + 10 25 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 15 1 1 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 24 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 20 1 0 0 0 0 + 20 21 1 6 0 0 0 + 21 23 2 0 0 0 0 + 22 21 1 0 0 0 0 + 24 20 1 0 0 0 0 + 25 14 1 0 0 0 0 + 26 9 2 0 0 0 0 + 27 26 1 0 0 0 0 + 28 34 1 0 0 0 0 + 28 27 1 6 0 0 0 + 29 28 1 0 0 0 0 + 30 29 2 0 0 0 0 + 30 31 1 0 0 0 0 + 31 32 1 6 0 0 0 + 31 33 1 0 0 0 0 + 33 34 2 0 0 0 0 + 34 35 1 0 0 0 0 + 36 27 2 0 0 0 0 + 36 37 1 0 0 0 0 + 37 8 1 0 0 0 0 + 38 37 1 0 0 0 0 + 38 6 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 35 38 0 0 1 0 0 0 0 0999 V2000 + 110.7636 24.7223 -16.6036 N 0 0 0 0 0 2 0 0 0 0 0 0 + 109.9558 25.1043 -15.6703 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.6965 25.7706 -14.6923 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6254 25.0877 -14.8266 S 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0673 25.1288 -13.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6355 24.6152 -12.2757 N 0 0 0 0 0 2 0 0 0 0 0 0 + 108.2442 25.0072 -10.9668 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.1908 24.1313 -9.9088 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7071 24.1865 -9.3254 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4193 25.5418 -9.0462 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7622 26.3377 -10.1103 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7512 26.7475 -10.9592 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4833 26.2773 -10.7293 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4575 26.6752 -11.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1719 26.1103 -11.5937 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.0336 26.9831 -11.7451 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.8238 26.4229 -11.2916 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.5784 25.0940 -11.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 + 97.9718 24.7132 -10.6302 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6158 24.2233 -11.6333 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8736 24.7621 -11.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1140 23.7053 -11.7406 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6741 27.5045 -12.6182 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.8984 28.0070 -12.8437 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2129 28.8079 -13.9414 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4221 29.1336 -13.6781 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1470 30.0971 -14.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6602 30.4054 -15.5797 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.2552 30.3512 -14.0614 O 0 0 0 0 0 1 0 0 0 0 0 0 + 106.9192 28.4778 -12.4038 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9455 27.7190 -11.9502 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0078 26.2867 -10.5611 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.9498 26.1427 -13.5235 N 0 0 0 0 0 2 0 0 0 0 0 0 + 109.4192 26.5340 -14.6745 C 0 0 1 0 0 3 0 0 0 0 0 0 + 110.4504 27.5419 -14.6716 N 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 34 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 1 6 0 0 0 + 7 32 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 11 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 6 0 0 0 + 16 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 17 2 0 0 0 0 + 18 19 1 0 0 0 0 + 20 18 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 20 2 0 0 0 0 + 21 15 1 0 0 0 0 + 23 14 2 0 0 0 0 + 24 23 1 0 0 0 0 + 24 31 1 0 0 0 0 + 25 26 2 0 0 0 0 + 25 24 1 0 0 0 0 + 26 30 1 0 0 0 0 + 27 29 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 27 2 0 0 0 0 + 30 31 2 0 0 0 0 + 31 12 1 0 0 0 0 + 32 11 1 0 0 0 0 + 33 5 1 0 0 0 0 + 34 35 1 1 0 0 0 + 34 33 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 36 35 0 0 1 0 0 0 0 0999 V2000 + 99.5814 28.6617 -12.9825 N 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9839 27.9927 -12.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6449 27.0442 -11.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2073 26.9041 -11.7150 S 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0571 25.6529 -10.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2053 25.1820 -9.4886 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.2902 25.4728 -9.6837 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5018 25.6600 -9.7825 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7072 26.9682 -10.7677 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0040 26.7361 -11.9721 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3893 25.5031 -12.1118 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4938 25.1733 -13.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1109 24.0974 -12.7491 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1856 22.6767 -12.9585 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.4655 20.9899 -12.3121 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.4481 19.9514 -11.4415 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.6085 18.3853 -11.9156 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 108.1006 21.9642 -11.5881 C 0 0 0 0 0 15 0 0 0 0 0 0 + 107.7024 23.2170 -11.7253 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.1131 22.7512 -12.0263 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1146 25.9878 -14.0617 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.3322 27.5759 -13.9495 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2908 28.8771 -14.4752 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2616 29.2751 -14.3600 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.1260 30.1128 -15.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7749 30.7674 -15.9759 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.2515 30.3421 -14.3706 N 0 0 0 0 0 2 0 0 0 0 0 0 + 109.0583 31.4435 -14.6553 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.9572 31.2440 -15.7317 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.6719 30.1899 -15.6487 O 0 0 0 0 0 1 0 0 0 0 0 0 + 110.2087 32.2247 -16.3284 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6690 28.7439 -13.1724 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8839 27.6786 -13.0918 C 0 0 2 0 0 3 0 0 0 0 0 0 + 100.9597 25.3114 -10.2248 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1363 26.0306 -11.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.8293 25.5727 -10.5887 N 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 3 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 35 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 34 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 19 1 0 0 0 0 + 14 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 12 2 0 0 0 0 + 22 33 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 25 1 6 0 0 0 + 24 32 1 0 0 0 0 + 25 27 1 0 0 0 0 + 26 25 2 0 0 0 0 + 28 27 1 0 0 0 0 + 29 30 1 0 0 0 0 + 29 28 1 0 0 0 0 + 31 29 2 0 0 0 0 + 33 32 1 6 0 0 0 + 33 10 1 0 0 0 0 + 35 36 1 0 0 0 0 + 35 34 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 34 31 0 0 1 0 0 0 0 0999 V2000 + 104.1763 19.2367 -10.5824 N 0 0 0 0 0 1 0 0 0 0 0 0 + 104.1007 20.7312 -10.0994 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6015 21.9468 -10.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2135 22.7300 -10.5757 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.3450 23.7023 -10.6888 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5969 23.8098 -10.1151 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.9277 24.4840 -9.6563 N 0 0 0 0 0 15 0 0 0 0 0 0 + 102.5794 25.9656 -11.0863 C 0 0 0 0 0 15 0 0 0 0 0 0 + 104.9504 27.6727 -11.2692 C 0 0 0 0 0 15 0 0 0 0 0 0 + 102.6973 28.1672 -12.4107 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0728 28.2701 -13.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4171 27.0904 -13.4810 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8567 26.9556 -13.6671 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1354 26.0251 -13.2113 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.2362 25.5303 -13.2322 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5156 24.6589 -12.8180 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5877 23.6116 -11.9230 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3767 21.8662 -12.2495 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4709 23.5854 -11.1942 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.0968 25.2889 -12.2620 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2848 24.9537 -10.4907 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1215 27.3192 -13.7413 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.2724 28.9184 -14.5135 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7697 30.0795 -15.6697 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3887 30.4679 -16.5009 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2563 31.9474 -17.3592 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0034 32.4673 -17.7465 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.9257 33.1386 -17.8712 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.2478 32.9309 -18.0883 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6369 33.9246 -19.3009 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.2066 30.0496 -15.3132 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8112 29.0057 -14.4253 C 0 0 2 0 0 3 0 0 0 0 0 0 + 101.9533 23.0415 -9.6873 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2064 22.6414 -9.6653 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 34 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 33 1 0 0 0 0 + 11 10 2 0 0 0 0 + 13 12 2 0 0 0 0 + 15 14 1 0 0 0 0 + 15 20 1 0 0 0 0 + 16 20 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 19 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 21 1 0 0 0 0 + 22 12 1 1 0 0 0 + 22 11 1 0 0 0 0 + 23 32 1 0 0 0 0 + 23 11 1 0 0 0 0 + 24 31 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 28 1 0 0 0 0 + 30 29 1 0 0 0 0 + 32 31 1 6 0 0 0 + 32 22 1 0 0 0 0 + 33 34 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 23 0 0 0 0 0 0 0 0999 V2000 + 101.2452 24.1508 -11.9061 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3179 24.4625 -11.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1745 23.8442 -10.3282 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0524 23.1338 -9.4905 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4125 21.8247 -9.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3628 21.2505 -8.6683 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2745 20.0262 -8.3753 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5755 19.3373 -8.4653 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3598 19.6766 -9.4365 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4480 20.9781 -9.7470 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7016 25.7769 -11.3307 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0090 26.7904 -11.9864 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6682 26.9455 -12.0139 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.1910 28.0581 -12.5373 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1726 29.0646 -12.9886 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5162 28.7989 -13.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3297 29.5292 -13.8044 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5618 29.4619 -13.8711 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.1438 28.4186 -13.0829 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2458 27.5895 -12.5278 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9608 27.6959 -12.5764 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 5 1 0 0 0 0 + 11 2 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 16 21 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 20 1 0 0 0 0 + 21 12 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 20 22 0 0 0 0 0 0 0 0999 V2000 + 104.2136 24.1590 -11.9853 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4328 24.0614 -11.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4137 22.9027 -10.3434 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9873 22.3048 -9.5701 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8889 20.7755 -9.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5543 19.6345 -10.1840 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7815 18.3578 -10.0710 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0025 18.1234 -8.9123 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.3178 19.2099 -7.9660 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1441 20.5595 -8.3562 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6757 25.0938 -10.7490 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2788 26.1374 -11.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9455 26.6787 -11.0022 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4418 27.7384 -11.5766 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2326 28.3389 -12.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4661 27.7407 -12.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8338 26.5327 -12.5515 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9179 28.4615 -13.9459 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0982 29.5094 -14.1037 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.7591 29.4131 -13.0732 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 11 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 10 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 9 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 12 2 0 0 0 0 + 18 16 1 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 15 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 29 0 0 1 0 0 0 0 0999 V2000 + 113.4974 29.1436 -16.0669 O 0 0 0 0 0 1 0 0 0 0 0 0 + 112.5385 29.2417 -17.3463 C 0 0 0 0 0 3 0 0 0 0 0 0 + 112.9965 29.3425 -18.3828 O 0 0 0 0 0 0 0 0 0 0 0 0 + 111.4801 30.2796 -16.4305 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.6854 30.6675 -17.3766 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.5381 31.0321 -16.8669 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.1721 30.4639 -15.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.8968 29.3149 -14.8186 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.5253 30.5956 -13.8186 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2214 30.2379 -14.3988 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3215 29.6476 -14.1862 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3825 29.1007 -12.4960 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9050 27.2748 -12.7014 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.5818 27.6884 -12.9976 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6182 26.7240 -12.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8511 25.5121 -12.0537 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2889 27.2618 -12.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0042 28.4315 -13.2286 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7735 28.5308 -13.0407 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1941 27.4908 -12.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9524 27.2191 -11.8782 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.6921 26.0263 -11.1839 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6601 25.1030 -10.9932 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2189 23.5175 -9.9795 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9212 25.3780 -11.4895 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2011 26.6093 -12.1527 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.0635 29.0339 -12.2982 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.0833 29.7387 -13.0082 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.9864 30.3616 -15.1327 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 29 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 29 1 0 0 0 0 + 7 8 2 0 0 0 0 + 9 28 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 27 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 15 1 0 0 0 0 + 17 26 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 20 2 0 0 0 0 + 20 26 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 25 23 2 0 0 0 0 + 26 25 1 6 0 0 0 + 28 27 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 34 0 0 1 0 0 0 0 0999 V2000 + 99.8463 23.5462 -10.0475 C 0 0 0 0 0 1 0 0 0 0 0 0 + 100.9864 23.9807 -10.6005 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0258 25.1766 -11.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9400 25.9736 -11.2848 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.9595 27.2269 -11.8480 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1475 27.6615 -12.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5112 28.8612 -12.9755 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7967 28.9945 -13.2173 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2672 27.8417 -12.8779 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6423 27.6511 -13.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0172 26.5909 -12.6795 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4520 28.8421 -13.1386 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7823 28.9737 -12.7601 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6386 28.2525 -13.3720 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.8658 29.0080 -13.8009 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.1016 28.1274 -13.4611 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.8936 27.7970 -12.0504 N 0 0 0 0 0 0 0 0 0 0 0 0 + 111.1520 27.2368 -11.5554 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.7279 25.9871 -12.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 + 111.3287 24.7608 -11.6524 C 0 0 0 0 0 3 0 0 0 0 0 0 + 111.7431 23.5613 -12.2491 C 0 0 0 0 0 3 0 0 0 0 0 0 + 112.7250 23.5480 -12.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 + 113.3532 22.2714 -13.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 + 113.1446 21.3181 -12.8744 O 0 0 0 0 0 1 0 0 0 0 0 0 + 114.3673 22.4661 -13.7703 O 0 0 0 0 0 0 0 0 0 0 0 0 + 113.2348 24.8148 -13.4656 N 0 0 0 0 0 0 0 0 0 0 0 0 + 112.7134 26.0045 -13.0498 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.8192 26.8001 -11.9428 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.8213 26.8599 -12.8025 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2873 26.9599 -12.3320 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.1577 25.6478 -11.8840 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 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110.6686 26.0349 -13.9963 N 0 0 0 0 0 0 0 0 0 0 0 0 + 111.9690 26.2443 -14.4216 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.7461 25.0347 -14.6971 C 0 0 0 0 0 0 0 0 0 0 0 0 + 112.6241 24.3873 -15.7242 C 0 0 0 0 0 3 0 0 0 0 0 0 + 113.4030 23.2282 -15.8583 C 0 0 0 0 0 3 0 0 0 0 0 0 + 114.4018 22.9438 -14.8168 C 0 0 0 0 0 3 0 0 0 0 0 0 + 114.4248 23.7379 -13.8343 C 0 0 0 0 0 0 0 0 0 0 0 0 + 115.3407 23.5035 -12.6527 N 0 0 0 0 0 0 0 0 0 0 0 0 + 116.1050 23.0036 -12.6125 O 0 0 0 0 0 0 0 0 0 0 0 0 + 115.1595 23.6063 -11.5565 O 0 0 0 0 0 0 0 0 0 0 0 0 + 113.6126 24.6406 -13.8087 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.6089 25.9583 -12.7558 C 0 0 2 0 0 3 0 0 0 0 0 0 + 109.1365 25.1300 -13.2566 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5886 26.9711 -12.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8788 28.0871 -13.1671 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7252 28.6390 -13.0152 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6781 27.9143 -12.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4327 28.1145 -12.0051 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.7634 27.0074 -11.2927 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2119 25.8493 -11.2340 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3780 25.6429 -11.8016 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2291 26.6948 -12.2559 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2 21 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 2 0 0 0 0 + 3 2 1 0 0 0 0 + 5 20 1 0 0 0 0 + 5 4 1 1 0 0 0 + 5 6 1 0 0 0 0 + 7 19 1 0 0 0 0 + 7 6 1 6 0 0 0 + 8 7 1 0 0 0 0 + 8 19 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 18 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 18 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 17 2 0 0 0 0 + 19 20 1 6 0 0 0 + 21 29 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 24 2 0 0 0 0 + 24 29 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 2 0 0 0 0 + 26 27 1 0 0 0 0 + 28 27 2 0 0 0 0 + 29 28 1 6 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 105.5412 30.2926 -13.7249 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.4331 29.3617 -13.4748 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9445 28.1403 -13.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6255 27.8827 -12.9772 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1141 26.8979 -12.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6441 26.8518 -12.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9193 26.0463 -11.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3243 24.8281 -10.9638 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.6315 24.1696 -10.2948 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1498 23.2328 -9.6865 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2292 23.0113 -10.0998 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.9553 21.7575 -10.2100 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0718 21.6934 -11.3328 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.9185 22.3726 -12.2820 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7552 23.6601 -12.5197 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2414 23.8470 -11.1403 C 0 0 1 0 0 3 0 0 0 0 0 0 + 100.5018 26.5608 -11.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.5741 26.1099 -10.9333 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4711 27.6739 -12.2695 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6413 27.9334 -12.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8218 28.8266 -13.5051 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0006 26.2730 -11.4715 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4260 26.2666 -11.8045 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5083 25.7038 -10.8625 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7950 25.1367 -9.8194 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.8471 27.2508 -12.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.1634 27.2471 -12.9100 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.7940 28.3162 -13.2428 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 26 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 22 2 0 0 0 0 + 6 7 2 0 0 0 0 + 8 7 1 6 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 12 1 6 0 0 0 + 11 10 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 6 0 0 0 + 16 8 1 0 0 0 0 + 16 11 1 0 0 0 0 + 17 7 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 17 1 0 0 0 0 + 20 19 1 0 0 0 0 + 20 6 1 0 0 0 0 + 21 20 2 0 0 0 0 + 23 22 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 0 0 0 0 + 26 23 2 0 0 0 0 + 27 26 1 0 0 0 0 + 28 27 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 34 0 0 0 0 0 0 0 0999 V2000 + 105.9326 30.6307 -14.5113 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.7600 30.0534 -13.6682 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1854 28.8489 -13.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8176 28.5927 -13.3130 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2543 27.4914 -12.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8289 27.3790 -12.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1924 26.4489 -12.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6700 25.4284 -11.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4798 25.6507 -9.9237 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7299 24.5020 -9.3186 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5881 24.4071 -8.2115 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.9824 23.9633 -7.2850 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0229 23.6862 -6.4584 N 0 0 0 0 0 1 0 0 0 0 0 0 + 103.0335 23.5237 -9.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8689 22.2087 -9.7432 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9672 21.5800 -10.4855 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5900 21.9893 -11.4716 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6011 23.3981 -11.9349 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3652 24.1585 -11.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7313 26.8387 -11.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.7828 26.2130 -11.5500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6200 28.0041 -12.5872 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.8095 28.3969 -13.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0180 29.4279 -13.6204 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1592 26.4921 -12.6118 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5758 26.5527 -12.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.4407 25.4793 -12.6054 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6976 24.2403 -12.7363 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.0730 27.8539 -12.9159 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.4165 28.1621 -12.8754 O 0 0 0 0 0 0 0 0 0 0 0 0 + 109.1311 27.2556 -13.6964 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 29 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 25 2 0 0 0 0 + 6 7 2 0 0 0 0 + 7 20 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 19 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 10 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 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0 0 0 0 0 0 0999 V2000 + 105.6351 30.4865 -14.9282 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.5964 30.1244 -13.7903 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1056 28.8829 -13.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7785 28.5995 -13.3424 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2720 27.4786 -12.7465 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8505 27.3519 -12.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2404 26.4715 -11.8342 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7530 25.4307 -10.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6699 25.4328 -9.9409 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8634 24.2511 -9.4505 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8288 23.9356 -8.4951 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0700 23.0804 -7.7914 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9411 22.1477 -7.2679 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4009 20.9218 -8.4209 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.7716 21.1225 -6.3847 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.9335 23.4185 -10.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5518 22.1562 -9.9938 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.5001 21.6477 -10.3159 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0282 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24.1820 -9.6597 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1995 23.6983 -8.8193 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6065 22.4372 -8.8381 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3926 21.5477 -8.6987 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7883 21.4245 -9.8682 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0817 20.8929 -10.7818 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0900 19.4053 -10.5174 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7768 19.4220 -9.4922 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5917 20.3155 -8.2216 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8743 23.5703 -9.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9753 22.8470 -9.1114 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.7042 22.6809 -9.6600 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.6955 22.2172 -10.7532 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.2416 23.4789 -11.6471 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2820 24.1573 -10.8706 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0877 26.7896 -11.7791 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2976 26.1149 -11.6814 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0292 27.8906 -12.2584 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0874 28.2205 -12.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1679 29.2164 -13.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9317 28.4886 -13.2942 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2321 28.8641 -13.4899 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5200 30.1223 -13.8023 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3852 30.3676 -14.9093 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.1538 28.0596 -13.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.4238 28.3824 -13.2046 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.8532 29.1886 -14.0388 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 25 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 24 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 18 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 10 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 19 2 0 0 0 0 + 25 26 2 0 0 0 0 + 27 25 1 0 0 0 0 + 28 6 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 28 2 0 0 0 0 + 30 5 1 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31.5417 -15.9324 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 37 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 36 1 0 0 0 0 + 8 9 1 1 0 0 0 + 9 35 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 31 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 18 2 0 0 0 0 + 21 17 1 0 0 0 0 + 21 22 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 6 0 0 0 + 24 25 1 0 0 0 0 + 24 30 1 0 0 0 0 + 25 26 2 0 0 0 0 + 26 27 1 0 0 0 0 + 28 27 1 0 0 0 0 + 28 29 1 6 0 0 0 + 30 28 1 0 0 0 0 + 31 21 2 0 0 0 0 + 32 13 2 0 0 0 0 + 33 32 1 0 0 0 0 + 34 33 2 0 0 0 0 + 34 12 1 0 0 0 0 + 35 34 1 0 0 0 0 + 37 36 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 30 0 0 1 0 0 0 0 0999 V2000 + 113.1898 25.4370 -17.3422 C 0 0 0 0 0 1 0 0 0 0 0 0 + 111.7224 25.7420 -16.7743 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.7215 26.9859 -16.2040 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.4428 27.3026 -15.5092 N 0 0 0 0 0 2 0 0 0 0 0 0 + 110.1329 28.6648 -15.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.8978 29.5633 -15.4105 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.8377 28.8195 -14.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.3552 30.0966 -14.4616 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.0115 30.3073 -14.0852 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1910 29.2787 -13.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7989 29.4741 -13.4879 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8196 28.5321 -13.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1988 27.3570 -12.6996 N 0 0 0 0 0 4 0 0 0 0 0 0 + 103.3442 26.4490 -12.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7516 25.2158 -11.6306 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.2807 25.3232 -11.3728 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0486 24.5661 -12.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3649 24.6435 -12.2896 F 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8004 23.2098 -11.6894 F 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5344 24.6341 -13.4426 F 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0371 26.8218 -12.0802 C 0 0 1 0 0 3 0 0 0 0 0 0 + 100.8452 26.2441 -11.5256 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.8247 27.0602 -11.7706 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3437 28.1592 -12.5026 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6794 28.0511 -12.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5336 28.9441 -13.1606 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7739 28.0358 -13.6334 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.0716 27.8219 -14.2015 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 7 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 2 0 0 0 0 + 7 28 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 27 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 2 0 0 0 0 + 14 21 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 20 17 1 0 0 0 0 + 21 22 1 1 0 0 0 + 23 22 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 2 0 0 0 0 + 25 21 1 0 0 0 0 + 26 12 2 0 0 0 0 + 26 25 1 0 0 0 0 + 28 27 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 29 0 0 1 0 0 0 0 0999 V2000 + 105.6982 18.9401 -9.5994 C 0 0 0 0 0 15 0 0 0 0 0 0 + 104.0457 20.1255 -9.6489 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1686 20.2964 -9.9282 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.3378 19.4680 -9.8346 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8971 21.6057 -10.3380 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.9356 22.1628 -10.8981 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.0126 21.5996 -11.0832 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3167 22.3286 -11.2253 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.3461 23.6482 -11.6159 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.1344 24.3063 -11.4835 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.3734 23.7814 -10.9681 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.3473 22.1152 -11.0143 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.3434 21.5007 -11.4603 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.4829 20.2933 -11.8376 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6062 23.5859 -11.5010 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6728 24.0518 -10.5830 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.3969 25.4394 -10.9593 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8834 25.9641 -11.9441 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4668 25.2613 -12.3755 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0782 26.0990 -12.1247 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2697 27.1649 -12.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6838 28.1853 -13.1525 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6408 29.2595 -13.6646 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7955 29.3815 -13.6366 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1367 28.3683 -12.7277 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5494 27.2010 -12.4352 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.9923 22.8109 -10.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2092 22.8896 -9.5235 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4 2 2 0 0 0 0 + 5 27 1 0 0 0 0 + 5 3 1 1 0 0 0 + 6 7 1 6 0 0 0 + 6 5 1 0 0 0 0 + 8 7 1 6 0 0 0 + 9 10 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 1 0 0 0 + 13 8 1 0 0 0 0 + 13 12 1 0 0 0 0 + 15 6 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 6 0 0 0 + 16 27 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 25 1 0 0 0 0 + 26 25 1 1 0 0 0 + 26 21 1 0 0 0 0 + 26 18 1 0 0 0 0 + 27 28 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 25 0 0 0 0 0 0 0 0999 V2000 + 97.8032 22.6773 -8.1138 C 0 0 0 0 0 1 0 0 0 0 0 0 + 98.7522 23.4984 -8.8817 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.8628 22.7405 -8.8948 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9639 23.2023 -9.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9162 24.4799 -10.1173 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9667 25.0025 -10.8204 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7846 26.2266 -11.5499 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6552 26.8839 -12.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9628 26.5706 -12.5831 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4666 27.5855 -13.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7419 27.5720 -13.7514 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2495 28.6183 -14.3608 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.3075 29.7315 -14.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9539 30.6744 -15.3849 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3287 30.4869 -15.7437 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.0076 29.6759 -14.1638 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5647 28.5898 -13.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3341 28.1514 -12.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2817 28.6959 -12.9591 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1474 24.2034 -10.9208 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2032 22.9973 -10.1804 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1557 22.4633 -9.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1552 21.2478 -9.0722 O 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 13 16 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 10 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 8 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 6 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 4 1 0 0 0 0 + 22 23 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 23 0 0 1 0 0 0 0 0999 V2000 + 107.4585 30.5392 -15.2797 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.1621 30.4994 -15.0708 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6019 29.5518 -14.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4198 28.5185 -13.9001 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.8856 27.4093 -13.3445 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5543 27.4669 -12.9463 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7290 28.4949 -13.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2297 29.5691 -14.0046 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3991 28.0867 -12.9884 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3708 28.7033 -13.1752 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6023 26.8211 -12.2941 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.6154 26.1278 -11.7516 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6446 24.9953 -10.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4753 24.4831 -10.3260 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4435 23.2509 -9.6522 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6265 22.5336 -9.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5510 21.3263 -8.8736 O 0 0 0 0 0 1 0 0 0 0 0 0 + 102.7676 23.1323 -9.7921 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8660 22.5815 -9.3241 O 0 0 0 0 0 1 0 0 0 0 0 0 + 102.8471 24.2962 -10.5091 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9428 26.4128 -12.3687 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 8 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 21 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 11 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 12 1 6 0 0 0 + 12 13 1 0 0 0 0 + 13 20 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 2 0 0 0 0 + 18 19 1 0 0 0 0 + 20 18 1 0 0 0 0 + 21 11 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 20 22 0 0 1 0 0 0 0 0999 V2000 + 100.2565 26.7981 -12.2403 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4211 26.6866 -12.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2654 25.6346 -11.6971 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.8795 24.4241 -11.3618 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6049 23.4058 -10.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4711 22.0168 -10.6407 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0206 21.1071 -9.7802 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8430 21.5379 -8.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3628 20.5868 -8.0991 O 0 0 0 0 0 1 0 0 0 0 0 0 + 104.0159 22.8823 -8.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6279 23.3128 -7.6979 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5228 23.8448 -9.6074 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6120 25.9992 -11.8158 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6463 27.0998 -12.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7560 27.7168 -13.1049 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5751 28.8800 -13.7963 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6295 29.4710 -14.3635 O 0 0 0 0 0 1 0 0 0 0 0 0 + 103.3528 29.3813 -14.0419 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1813 28.8108 -13.4670 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3782 27.6456 -12.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 6 0 0 0 + 4 5 1 0 0 0 0 + 5 12 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 10 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 11 2 0 0 0 0 + 12 10 1 0 0 0 0 + 13 3 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 16 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 14 1 0 0 0 0 + 20 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 26 29 0 0 1 0 0 0 0 0999 V2000 + 101.8279 29.3154 -13.6445 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7567 28.3402 -12.9668 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6214 27.8563 -12.3463 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.8984 26.6423 -11.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9873 25.8845 -10.9958 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4473 24.7305 -10.4094 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7468 24.3446 -10.5698 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6433 25.0763 -11.3603 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2074 26.2678 -11.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8499 27.3447 -12.6422 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.0904 27.5260 -13.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5267 28.6482 -13.7819 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9103 28.4853 -13.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7853 29.3431 -14.6881 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.0650 28.9850 -14.8772 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.5876 27.6909 -14.3673 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.6896 26.8100 -13.7390 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4064 27.2428 -13.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2575 26.5787 -12.9308 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2643 25.4513 -12.2771 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4309 24.7206 -12.3423 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4072 23.6935 -11.3017 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6517 22.9803 -11.2829 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.3883 22.7027 -12.3069 O 0 0 0 0 0 1 0 0 0 0 0 0 + 107.8461 22.1685 -10.0997 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7502 22.8960 -8.9259 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 10 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 4 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 6 0 0 0 + 10 9 1 0 0 0 0 + 11 19 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 13 18 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 20 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 6 0 0 0 + 23 25 1 0 0 0 0 + 25 26 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 35 39 0 0 1 0 0 0 0 0999 V2000 + 101.9874 29.4365 -13.3320 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9002 28.2886 -12.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8647 27.7925 -12.1806 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.1491 26.4846 -11.7636 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2673 25.6638 -11.1067 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7094 24.3388 -10.9237 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9890 23.8883 -11.5558 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8423 24.7954 -12.1012 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4120 26.0920 -12.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0018 27.2738 -12.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1882 27.6046 -13.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5252 28.8161 -13.7900 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8940 28.8743 -13.9467 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5892 29.9994 -14.3846 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.9521 29.8360 -14.5708 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.5586 28.6215 -14.2830 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.8096 27.4462 -13.9587 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4919 27.6383 -13.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4063 26.7336 -13.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4348 25.5123 -13.0151 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6609 24.9665 -13.3181 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6466 23.6993 -13.0274 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.8670 23.2553 -12.4016 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.2242 23.9663 -11.2848 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2862 24.0553 -10.3138 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.4297 22.9441 -10.2187 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6563 23.0550 -8.9666 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.8902 21.8335 -8.7368 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6167 20.8763 -8.1648 O 0 0 0 0 0 1 0 0 0 0 0 0 + 104.7451 24.2458 -9.0466 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.9580 24.4533 -7.8853 O 0 0 0 0 0 1 0 0 0 0 0 0 + 105.5142 25.4813 -9.2052 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.6254 26.6072 -9.5770 O 0 0 0 0 0 1 0 0 0 0 0 0 + 106.5555 25.4002 -10.2741 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.2913 26.6069 -10.2049 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 10 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 4 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 18 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 11 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 22 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 25 24 1 6 0 0 0 + 25 34 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 1 6 0 0 0 + 28 29 1 0 0 0 0 + 30 27 1 0 0 0 0 + 30 31 1 1 0 0 0 + 32 33 1 6 0 0 0 + 32 30 1 0 0 0 0 + 34 35 1 1 0 0 0 + 34 32 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 37 41 0 0 1 0 0 0 0 0999 V2000 + 101.1688 30.3659 -13.4713 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.3735 29.6986 -13.6068 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1693 28.5525 -12.9769 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9178 28.1055 -12.3514 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8276 26.7620 -11.9583 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9156 25.9617 -12.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1085 26.4073 -12.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2444 27.6843 -13.0447 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0880 25.3810 -12.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4458 25.4840 -12.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0109 26.6096 -13.1442 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4694 26.4823 -12.9857 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.3469 27.5970 -13.1225 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.6813 27.2623 -13.0990 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.0804 26.0066 -12.7034 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.1853 24.9157 -12.5369 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.8411 25.1895 -12.7703 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5785 24.4372 -12.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4434 23.2442 -12.5435 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6177 22.5401 -12.5264 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2997 21.3278 -12.5244 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6764 20.6766 -11.3264 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7400 21.6186 -9.9499 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4385 22.1195 -9.7662 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.5309 21.0350 -9.4560 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1784 21.5847 -9.4027 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.1015 20.6100 -9.0980 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.8238 21.1208 -8.9474 O 0 0 0 0 0 1 0 0 0 0 0 0 + 104.0193 22.7607 -8.3734 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.4475 23.9063 -9.0396 O 0 0 0 0 0 1 0 0 0 0 0 0 + 105.3733 23.1293 -7.7699 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.6784 22.2239 -6.7693 O 0 0 0 0 0 1 0 0 0 0 0 0 + 106.4459 23.2427 -8.7330 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.5016 24.4887 -9.4551 O 0 0 0 0 0 1 0 0 0 0 0 0 + 103.3254 24.1665 -12.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7904 23.0278 -11.9833 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9702 24.5582 -12.0044 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 37 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 3 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 35 1 0 0 0 0 + 10 18 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 17 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 23 1 1 0 0 0 + 24 25 1 0 0 0 0 + 24 33 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 1 0 0 0 + 26 29 1 0 0 0 0 + 27 28 1 0 0 0 0 + 29 30 1 6 0 0 0 + 29 31 1 0 0 0 0 + 31 32 1 1 0 0 0 + 33 34 1 6 0 0 0 + 33 31 1 0 0 0 0 + 35 37 1 0 0 0 0 + 35 36 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 36 40 0 0 1 0 0 0 0 0999 V2000 + 102.2612 23.3527 -9.9915 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.8817 24.5218 -10.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5904 24.9119 -10.6620 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.1607 26.0553 -11.3020 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1423 26.8386 -11.9395 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4720 26.4867 -12.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8256 25.2435 -11.6212 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1339 27.5442 -12.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4273 27.8047 -13.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9151 28.9930 -13.5633 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3270 28.8574 -13.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2425 29.8009 -14.1574 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.5698 29.4362 -14.2781 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.0063 28.2227 -13.8189 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.1335 27.2911 -13.2621 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.7961 27.5986 -13.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5770 26.8482 -12.9024 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5102 25.6761 -12.4373 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7205 24.9676 -12.5275 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4943 23.7215 -12.1366 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5171 23.3884 -10.7788 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3051 22.3354 -10.1917 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0042 21.4353 -9.6589 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.6118 20.3513 -10.2720 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6363 19.8312 -9.4009 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.7315 20.8632 -8.8719 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.5782 20.0481 -8.1859 O 0 0 0 0 0 1 0 0 0 0 0 0 + 107.0215 19.2234 -8.1776 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.0582 17.9286 -7.9976 O 0 0 0 0 0 1 0 0 0 0 0 0 + 105.6328 19.7501 -7.8900 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.3216 19.6660 -6.4196 O 0 0 0 0 0 1 0 0 0 0 0 0 + 105.5422 21.1870 -8.2111 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.1310 21.6516 -8.0345 O 0 0 0 0 0 1 0 0 0 0 0 0 + 102.0630 28.5478 -13.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1593 29.5442 -13.7312 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8840 28.0418 -12.5164 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 2 2 0 0 0 0 + 8 6 1 0 0 0 0 + 9 17 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 16 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 16 15 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 23 22 1 1 0 0 0 + 23 32 1 0 0 0 0 + 24 23 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 1 0 0 0 + 25 28 1 0 0 0 0 + 26 27 1 0 0 0 0 + 28 29 1 6 0 0 0 + 28 30 1 0 0 0 0 + 30 31 1 1 0 0 0 + 32 33 1 6 0 0 0 + 32 30 1 0 0 0 0 + 34 8 1 0 0 0 0 + 34 36 1 0 0 0 0 + 35 34 2 0 0 0 0 + 36 5 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 26 0 0 1 0 0 0 0 0999 V2000 + 103.6712 23.0091 -10.0776 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.3260 23.2446 -9.8892 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9068 24.3673 -10.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5791 24.6703 -10.3253 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.0129 25.8086 -10.9148 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8614 26.6168 -11.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1878 26.3222 -11.8598 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6995 25.1543 -11.3280 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7537 27.4688 -12.6003 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.0137 27.7645 -12.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4202 28.9820 -13.5222 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8318 28.9486 -13.6225 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.6828 29.9016 -14.1912 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.0394 29.6536 -14.2901 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.5444 28.3952 -13.9085 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.6916 27.3892 -13.4778 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3636 27.6907 -13.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2082 26.8669 -12.9064 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2675 25.7192 -12.3001 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4695 25.0665 -12.4844 O 0 0 0 0 0 1 0 0 0 0 0 0 + 101.6025 28.3787 -12.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6302 29.4054 -13.5380 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4945 27.8157 -12.2897 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 3 2 0 0 0 0 + 9 10 1 6 0 0 0 + 9 7 1 0 0 0 0 + 10 18 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 13 1 6 0 0 0 + 12 11 1 0 0 0 0 + 12 17 1 0 0 0 0 + 14 13 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 9 1 0 0 0 0 + 21 23 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 6 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 24 0 0 1 0 0 0 0 0999 V2000 + 101.5371 29.3965 -13.4702 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5228 28.3426 -12.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4363 27.7512 -12.2643 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.8227 26.5771 -11.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9958 25.7851 -10.8517 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5823 24.6538 -10.2685 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8888 24.2978 -10.5916 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6883 25.0934 -11.4047 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1665 26.2987 -11.8631 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6944 27.4347 -12.6299 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.9178 27.7206 -13.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2824 28.9159 -13.6811 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6544 28.8856 -13.9091 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.4693 29.8282 -14.5332 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.7901 29.5962 -14.7349 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.3515 28.3291 -14.3789 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5580 27.3627 -13.7838 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2324 27.6665 -13.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1436 26.8481 -13.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2230 25.6666 -12.5008 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4671 25.0902 -12.6076 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 10 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 4 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 6 0 0 0 + 10 9 1 0 0 0 0 + 11 19 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 1 6 0 0 0 + 13 12 1 0 0 0 0 + 13 18 1 0 0 0 0 + 15 14 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 21 20 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 33 36 0 0 1 0 0 0 0 0999 V2000 + 105.3366 23.6763 -9.8665 N 0 0 0 0 0 1 0 0 0 0 0 0 + 104.0374 23.1771 -9.6588 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.0117 23.8748 -10.1951 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7768 23.4236 -10.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6294 24.3405 -10.3297 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0469 25.4735 -11.0088 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.1582 26.4496 -11.0963 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.8730 27.5297 -11.9620 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0778 27.8657 -12.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9098 28.9337 -13.3744 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0642 29.4376 -13.8129 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.3149 28.8655 -13.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4483 29.5187 -14.0727 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4809 30.5776 -14.9397 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8975 30.9325 -14.9824 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.3141 30.1485 -14.4861 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6573 29.1951 -13.8737 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.3216 27.6308 -13.0408 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.4815 26.8537 -12.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0802 27.0025 -11.4244 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.0889 26.2329 -11.1763 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5463 25.1918 -12.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.5454 23.7657 -12.0398 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8739 25.1284 -13.3709 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9234 25.9627 -13.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2069 25.8755 -15.0233 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2362 27.2614 -12.4225 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5182 22.2406 -9.4803 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5602 21.3823 -9.1439 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7877 21.9056 -9.1528 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.7846 21.3640 -8.2386 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4923 22.0138 -7.5861 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7591 20.2112 -8.2582 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 30 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 28 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 27 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 18 1 0 0 0 0 + 13 17 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 19 1 1 0 0 0 + 18 27 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 22 23 1 0 0 0 0 + 22 21 1 0 0 0 0 + 24 22 2 0 0 0 0 + 25 24 1 0 0 0 0 + 25 19 2 0 0 0 0 + 26 25 1 0 0 0 0 + 28 29 2 0 0 0 0 + 30 29 1 0 0 0 0 + 30 31 1 1 0 0 0 + 31 32 2 0 0 0 0 + 33 31 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 29 0 0 1 0 0 0 0 0999 V2000 + 107.0503 30.6701 -12.8052 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.9615 29.7306 -13.8716 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.4917 28.5141 -13.6822 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.6708 28.1811 -12.5569 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.2538 26.9268 -12.3061 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7525 26.5849 -11.0143 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1090 27.7386 -10.4330 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.1902 25.7607 -10.7264 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.6844 24.6563 -12.3407 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.1080 23.9325 -11.2457 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.7900 23.7353 -10.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5191 24.6122 -11.2088 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.4572 22.5513 -10.0672 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4067 21.7725 -9.6763 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.2642 21.2593 -9.2099 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2974 20.0763 -8.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1675 19.3946 -7.9634 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1847 19.8604 -8.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6413 19.0482 -7.5520 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5468 20.8017 -9.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3486 21.0524 -8.7944 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6682 30.0935 -14.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.5896 30.1886 -15.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.2289 30.6960 -16.4830 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.0434 30.6220 -17.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.6065 31.5156 -17.8131 C 0 0 0 0 0 3 0 0 0 0 0 0 + 111.2474 31.0335 -18.9365 C 0 0 0 0 0 3 0 0 0 0 0 0 + 111.1402 29.8123 -19.0948 O 0 0 0 0 0 0 0 0 0 0 0 0 + 110.4637 29.4390 -18.1592 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 1 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 13 2 0 0 0 0 + 12 11 1 0 0 0 0 + 14 13 1 1 0 0 0 + 14 15 1 0 0 0 0 + 14 20 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 19 2 0 0 0 0 + 20 21 2 0 0 0 0 + 20 18 1 0 0 0 0 + 22 2 1 0 0 0 0 + 23 22 3 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 2 0 0 0 0 + 28 27 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 25 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 25 0 0 1 0 0 0 0 0999 V2000 + 101.7507 29.5131 -13.6361 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7002 28.5045 -13.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5796 27.9608 -12.4024 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.9079 26.7575 -11.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0545 26.0175 -10.9772 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5961 24.8926 -10.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.6935 23.6594 -9.2283 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9073 24.4944 -10.6330 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7278 25.2424 -11.4436 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2294 26.4332 -11.9742 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8235 27.5463 -12.7153 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.0734 27.7977 -13.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4997 28.9947 -13.6912 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9000 28.9276 -13.8306 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.7784 29.8438 -14.4105 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.0965 29.5448 -14.5963 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.6057 28.2709 -14.2060 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.7320 27.3044 -13.6936 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4056 27.6505 -13.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2587 26.8723 -13.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2846 25.6925 -12.5063 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5132 25.0658 -12.6280 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 11 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 8 6 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 4 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 6 0 0 0 + 11 10 1 0 0 0 0 + 12 20 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 1 6 0 0 0 + 14 13 1 0 0 0 0 + 14 19 1 0 0 0 0 + 16 15 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 22 21 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 19 21 0 0 1 0 0 0 0 0999 V2000 + 106.0380 22.9653 -9.0068 N 0 0 0 0 0 1 0 0 0 0 0 0 + 104.8246 23.2333 -9.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7483 22.5161 -9.4246 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7103 23.2543 -9.9453 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5345 23.1405 -9.7323 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3474 24.4425 -10.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7150 25.3937 -11.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2748 25.2902 -11.4441 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.5005 26.3072 -10.9913 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.3343 27.3801 -11.9717 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.2900 28.0020 -12.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0567 29.0392 -13.3664 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6287 27.5272 -12.6488 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5986 28.2625 -13.2582 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7856 27.6951 -13.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2692 28.5830 -13.8697 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5987 26.5392 -12.5048 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2635 26.4271 -12.1463 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.6686 24.3181 -10.3820 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 3 2 0 0 0 0 + 2 1 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 3 1 0 0 0 0 + 6 19 1 0 0 0 0 + 6 4 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 18 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 17 2 0 0 0 0 + 16 15 1 0 0 0 0 + 18 17 1 1 0 0 0 + 18 7 1 0 0 0 0 + 19 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 19 22 0 0 1 0 0 0 0 0999 V2000 + 102.9154 22.6734 -10.2214 N 0 0 0 0 0 1 0 0 0 0 0 0 + 102.8197 23.7853 -10.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8187 24.3217 -11.2950 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6781 25.5706 -11.4468 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.3732 26.5658 -12.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7423 27.6806 -12.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6702 28.4913 -13.2902 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8747 27.9715 -13.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3475 29.0020 -13.5388 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7308 26.7313 -12.5748 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.9571 25.3800 -12.6831 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3857 27.8716 -12.8136 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.8802 28.8555 -13.4760 O 0 0 0 0 0 1 0 0 0 0 0 0 + 101.6165 26.5192 -12.4062 C 0 0 2 0 0 3 0 0 0 0 0 0 + 100.2975 27.3192 -11.9242 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.8419 26.7685 -11.0068 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3177 26.4845 -10.3843 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1209 25.7593 -11.4354 C 0 0 2 0 0 0 0 0 0 0 0 0 + 101.7726 24.6503 -10.7240 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 1 6 0 0 0 + 4 18 1 0 0 0 0 + 4 3 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 6 0 0 0 + 10 5 1 0 0 0 0 + 12 13 1 6 0 0 0 + 12 6 1 0 0 0 0 + 12 14 1 0 0 0 0 + 14 15 1 1 0 0 0 + 14 18 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 1 1 0 0 0 + 19 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 26 28 0 0 1 0 0 0 0 0999 V2000 + 100.4294 26.0139 -11.9478 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2190 26.8821 -12.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9135 28.0467 -12.5912 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0376 28.6779 -13.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1365 29.7537 -13.6366 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1653 27.8785 -12.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5764 28.2425 -13.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8826 29.3602 -13.7911 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2192 29.7847 -13.9624 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.2254 29.1277 -13.3773 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9295 27.9713 -12.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0253 27.3328 -12.0401 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7565 26.2176 -11.4881 O 0 0 0 0 0 0 0 0 0 0 0 0 + 109.1697 27.6601 -12.2517 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6132 27.5115 -12.5554 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6885 26.8399 -12.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3428 25.8049 -11.7559 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1434 24.9832 -10.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7374 24.1287 -11.2831 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4441 22.7948 -10.7219 C 0 0 2 0 0 3 0 0 0 0 0 0 + 101.3664 21.7725 -11.0892 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7704 22.5186 -9.4556 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.3779 21.4566 -8.7773 O 0 0 0 0 0 1 0 0 0 0 0 0 + 103.6104 23.1942 -9.1072 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.5326 22.5575 -7.6561 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5033 24.7072 -9.3302 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 16 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 16 2 0 0 0 0 + 7 6 1 0 0 0 0 + 7 15 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 15 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 12 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 26 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 21 1 1 0 0 0 + 20 22 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 23 1 6 0 0 0 + 24 25 1 1 0 0 0 + 26 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 33 0 0 0 0 0 0 0 0999 V2000 + 108.2998 22.3017 -9.4419 N 0 0 0 0 0 1 0 0 0 0 0 0 + 107.6160 21.2535 -9.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7945 19.9440 -9.7437 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5816 19.2924 -9.4969 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7031 20.2039 -9.7023 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2219 21.3880 -9.9641 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4588 22.3546 -10.4194 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1051 22.1528 -10.3596 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5630 23.1693 -10.6722 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4501 24.0863 -11.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9160 25.2846 -11.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4974 25.9329 -12.7664 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7873 27.0953 -12.9334 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6520 26.8185 -12.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4905 27.6811 -12.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3309 27.3342 -11.9147 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.3517 28.2680 -11.9861 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.4443 29.5377 -12.4589 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6036 29.7752 -12.9565 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6716 28.9468 -13.1829 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6322 25.6860 -11.7480 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7057 23.6549 -10.8651 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8990 24.4021 -10.8877 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7988 24.1185 -11.8481 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.4302 24.5589 -13.2311 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.5284 25.2295 -14.0206 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.6369 25.1387 -13.8521 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.0671 24.4833 -12.4473 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.0628 24.5306 -11.4361 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 3 2 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 2 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 22 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 21 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 21 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 19 1 0 0 0 0 + 20 15 2 0 0 0 0 + 22 7 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 29 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 27 2 0 0 0 0 + 26 25 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 20 22 0 0 0 0 0 0 0 0999 V2000 + 99.0804 26.3997 -11.2603 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0220 26.9385 -11.8618 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1063 28.1777 -12.5784 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.4125 28.4575 -12.8892 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0551 27.4315 -12.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4966 27.1454 -12.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2677 28.1233 -12.9495 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6128 28.0364 -13.1770 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4664 29.1684 -13.2502 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.8857 28.9550 -13.6417 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.8568 27.8968 -13.7010 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.8999 28.2925 -14.4280 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.2469 29.1592 -14.7763 N 0 0 0 0 0 2 0 0 0 0 0 0 + 109.4404 29.7105 -14.7091 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.6440 29.5166 -13.2452 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9242 25.9841 -11.8853 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0606 25.1443 -11.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6244 23.7089 -10.4759 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7743 25.4158 -11.0544 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2923 26.5189 -11.7585 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 20 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 20 1 0 0 0 0 + 6 5 1 0 0 0 0 + 6 16 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 10 15 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 19 2 0 0 0 0 + 17 18 1 0 0 0 0 + 20 19 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 30 0 0 1 0 0 0 0 0999 V2000 + 97.9875 23.8543 -10.2374 C 0 0 0 0 0 1 0 0 0 0 0 0 + 99.3114 23.4986 -10.4763 C 0 0 1 0 0 3 0 0 0 0 0 0 + 100.2513 24.0745 -11.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2703 25.0022 -11.8477 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4304 23.6346 -10.5547 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.4236 23.4454 -10.1869 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2421 25.0608 -10.0084 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.6943 26.5062 -8.8252 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.9689 24.6354 -11.0711 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.8677 25.6363 -11.0869 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2929 24.8201 -10.7124 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9947 24.5567 -11.7154 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.8912 23.7501 -10.9756 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.6924 25.8953 -12.3243 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7752 26.9315 -12.4062 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.4024 28.0367 -12.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.7545 29.1416 -13.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.9289 30.2454 -12.7175 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.5415 29.9508 -14.2401 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.4584 29.7742 -15.5947 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.7843 29.2528 -16.3724 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.1488 29.2443 -17.5534 C 0 0 1 0 0 3 0 0 0 0 0 0 + 109.0748 29.1290 -18.7887 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.3867 28.9598 -19.6417 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1973 28.6541 -19.0491 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1335 28.6862 -17.7677 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.1690 22.5446 -9.6315 O 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8795 22.4886 -9.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.2642 21.8855 -8.5777 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 1 0 0 0 + 2 28 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 1 0 0 0 + 5 27 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 1 0 0 0 + 9 7 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 13 1 1 0 0 0 + 12 11 1 0 0 0 0 + 14 12 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 2 0 0 0 0 + 17 18 1 0 0 0 0 + 19 17 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 1 0 0 0 + 23 22 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 22 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 25 0 0 1 0 0 0 0 0999 V2000 + 105.4109 26.3640 -13.7029 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3463 26.7664 -13.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4751 27.9111 -13.3534 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3762 27.5481 -12.7064 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1957 28.1877 -12.6614 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2101 27.7143 -11.9407 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.2847 29.3017 -12.5418 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3882 26.6420 -11.1634 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5439 26.0606 -11.2316 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5326 26.3559 -12.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7386 25.7892 -12.2902 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.3796 24.7069 -11.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5333 24.0911 -12.2064 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9658 23.0348 -11.3576 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.6417 21.9463 -11.3898 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.6141 20.9535 -10.1030 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.8726 20.8862 -9.3071 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.9740 21.8330 -9.4342 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.0968 22.9060 -10.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1927 24.0620 -10.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3078 24.3200 -9.5581 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4488 23.9276 -8.2761 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 11 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 10 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 8 2 0 0 0 0 + 7 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 1 1 0 0 0 + 12 20 1 0 0 0 0 + 13 12 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 6 0 0 0 + 14 19 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 101.8528 22.5274 -9.3091 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7268 23.5527 -9.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5038 24.7258 -10.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2567 25.3416 -10.5544 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.9836 26.4830 -11.3189 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0646 27.0610 -12.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1217 28.1868 -12.7471 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3918 28.4486 -13.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6100 29.5082 -13.8759 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1989 27.4469 -12.6869 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.6141 27.3690 -12.8494 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3057 28.4304 -13.3105 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.6685 28.3350 -13.3752 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.3126 27.1422 -13.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.8594 27.1806 -12.8866 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.4854 26.5230 -13.6025 N 0 0 0 0 0 0 0 0 0 0 0 0 + 110.3548 25.3690 -13.5697 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.6942 25.6893 -13.9030 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.1024 26.1207 -15.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 111.0416 26.6429 -15.6880 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.9354 27.2943 -14.7858 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4696 26.0287 -12.7197 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.2006 26.1817 -12.4764 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3389 26.5181 -11.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5519 25.3580 -11.2262 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 3 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 24 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 10 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 1 1 0 0 0 + 10 24 1 0 0 0 0 + 11 23 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 14 22 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 16 1 0 0 0 0 + 22 23 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 27 0 0 1 0 0 0 0 0999 V2000 + 111.3142 21.6941 -11.0776 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.9433 21.8622 -10.8889 O 0 0 0 0 0 0 0 0 0 0 0 0 + 109.4250 22.6761 -11.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.0263 22.9834 -12.8433 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.1170 22.9500 -11.5189 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2527 22.1545 -10.7759 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8917 22.4242 -10.8573 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4246 23.7506 -11.1130 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1334 24.1227 -10.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6677 25.1359 -11.5580 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3642 25.5129 -11.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8947 26.7602 -12.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6098 27.2334 -11.8605 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3590 28.4609 -12.4077 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3009 29.1752 -13.2875 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4353 28.5860 -13.3384 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7963 27.4736 -12.7208 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4798 24.8065 -10.6905 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9451 23.6026 -9.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2267 22.9890 -9.2404 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2768 23.2825 -10.2312 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6237 22.0316 -9.6312 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.3081 24.6751 -11.7122 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.3668 25.0308 -12.8730 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.5848 24.0331 -12.3107 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 21 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 18 2 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 12 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 19 1 0 0 0 0 + 21 22 1 0 0 0 0 + 23 24 1 6 0 0 0 + 23 8 1 0 0 0 0 + 25 23 1 0 0 0 0 + 25 5 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 31 0 0 0 0 0 0 0 0999 V2000 + 105.3000 25.5515 -9.5033 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1531 24.4251 -10.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8201 24.1955 -11.1942 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2178 23.4046 -11.8563 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2296 22.3989 -11.8733 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5064 22.1311 -12.4291 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.4733 21.2330 -11.0820 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9624 21.2539 -9.9818 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1728 19.7640 -9.9308 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7556 18.4108 -10.7847 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5875 18.7296 -11.0162 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.8339 20.0446 -11.2463 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6715 22.8467 -12.4718 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.9787 22.5712 -10.5957 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.7525 23.5587 -10.2176 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7520 24.4202 -10.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1069 25.4372 -11.4771 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0570 26.2232 -11.8261 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4909 27.3613 -12.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8622 27.5022 -13.1185 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2453 28.4934 -13.5640 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4045 29.3452 -14.0559 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2372 29.1286 -13.8784 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.5930 28.2564 -12.9609 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.7793 26.1576 -11.4568 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3408 25.1179 -10.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.1763 25.0624 -10.0925 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4614 24.2397 -10.3484 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0484 23.2820 -9.4985 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 7 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 7 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 4 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 2 1 0 0 0 0 + 16 28 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 18 25 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 19 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 28 1 0 0 0 0 + 26 27 2 0 0 0 0 + 28 29 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 25 0 0 0 0 0 0 0 0999 V2000 + 108.6348 26.2071 -13.2959 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.2038 25.1992 -12.8974 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.8496 24.4638 -13.3382 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3578 24.6022 -11.9195 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8624 24.4936 -10.5628 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8599 22.7277 -11.0951 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.1610 23.3719 -10.7608 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9057 23.9033 -10.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5728 24.9482 -11.4805 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3322 25.4594 -11.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9634 26.7545 -12.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7207 27.2619 -11.9917 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5306 28.4805 -12.5655 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5207 29.1514 -13.3365 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6527 28.5393 -13.3157 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9497 27.3961 -12.7240 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3868 24.8839 -10.7123 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6986 23.6524 -9.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8923 23.1812 -9.2786 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9840 23.2290 -10.1291 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2040 21.9440 -9.6284 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.1187 24.2311 -10.6775 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6869 22.5576 -11.6685 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6519 25.0601 -11.4223 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 4 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 24 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 22 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 20 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 17 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 11 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 5 1 0 0 0 0 + 23 6 2 0 0 0 0 + 24 5 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 30 0 0 1 0 0 0 0 0999 V2000 + 106.4769 24.7563 -8.7069 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.8562 24.4550 -10.2164 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.8375 23.7752 -11.0633 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2350 22.5368 -10.6502 N 0 0 2 0 0 0 0 0 0 0 0 0 + 107.7915 21.5927 -11.5657 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.4439 22.0943 -12.5573 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.5863 21.4105 -13.0043 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.5217 20.0414 -12.6979 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.6519 19.4640 -11.9097 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.7557 20.1934 -11.3167 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2505 21.8173 -9.6734 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7691 22.2122 -10.0508 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6167 23.6131 -9.9689 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3918 24.1873 -10.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4166 25.2352 -11.1126 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1937 25.7861 -11.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1802 27.0194 -12.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3489 27.4942 -12.7249 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2858 28.5889 -13.4541 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1649 29.2328 -13.6647 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0982 28.7423 -13.0927 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0206 27.6492 -12.3755 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0372 25.4333 -10.8826 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0250 24.3015 -9.9701 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0011 24.0086 -9.2809 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2269 23.6718 -9.7715 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1722 22.5356 -8.9154 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 13 1 0 0 0 0 + 2 1 1 1 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 6 0 0 0 + 4 11 1 0 0 0 0 + 5 6 1 1 0 0 0 + 5 10 1 0 0 0 0 + 5 4 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 26 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 16 23 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 17 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 26 1 0 0 0 0 + 24 25 2 0 0 0 0 + 26 27 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 105.9686 24.9202 -12.7347 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.5243 25.0235 -11.1647 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.9153 24.7094 -11.1640 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.2460 23.4086 -11.8998 N 0 0 0 0 0 0 0 0 0 0 0 0 + 109.7008 23.5002 -11.5344 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.4594 22.5586 -12.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.7030 21.3385 -12.1060 C 0 0 0 0 0 3 0 0 0 0 0 0 + 111.5124 20.5978 -12.8550 C 0 0 0 0 0 3 0 0 0 0 0 0 + 112.0076 20.9594 -13.9493 C 0 0 0 0 0 3 0 0 0 0 0 0 + 111.7285 22.1301 -14.3833 C 0 0 0 0 0 3 0 0 0 0 0 0 + 111.0407 23.0377 -13.5454 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.3670 22.4287 -11.4836 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9539 22.7828 -11.5690 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5711 23.8586 -10.9161 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2364 24.2079 -10.8768 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7482 25.2375 -11.5126 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4477 25.5706 -11.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9931 26.8639 -12.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7159 27.2578 -11.8282 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3956 28.4339 -12.3699 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2723 29.2124 -13.1183 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4528 28.7334 -13.2234 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8826 27.6042 -12.6725 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6091 24.8648 -10.7043 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0783 23.6870 -9.9616 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3148 23.1360 -9.1862 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4106 23.3839 -10.1634 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8948 22.2609 -9.4189 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 3 1 0 0 0 0 + 2 14 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 12 1 0 0 0 0 + 4 3 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 6 2 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 27 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 24 2 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 18 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 2 0 0 0 0 + 27 25 1 0 0 0 0 + 27 28 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 26 0 0 1 0 0 0 0 0999 V2000 + 109.6276 23.1141 -10.5890 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.0839 22.6426 -11.8079 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.6253 21.3067 -11.9825 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.6458 22.7129 -12.0283 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.9672 21.8305 -11.0508 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5087 22.1142 -10.8660 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1750 23.5101 -10.5714 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8762 23.9380 -10.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6017 25.0174 -11.3679 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3516 25.5004 -11.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0659 26.7697 -12.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7925 27.3202 -12.0180 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6887 28.5263 -12.6749 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6843 29.1113 -13.4031 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8495 28.5075 -13.2809 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0913 27.3789 -12.6662 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3429 24.9299 -10.7071 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6252 23.6854 -9.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7819 23.1312 -9.2527 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8935 23.2288 -10.0324 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1424 21.9375 -9.3957 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.2219 24.4735 -10.9114 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.0180 24.8761 -9.7816 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.1149 24.0074 -12.0732 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 20 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 10 17 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 11 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 7 1 0 0 0 0 + 22 23 1 1 0 0 0 + 24 4 1 0 0 0 0 + 24 22 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 23 0 0 0 0 0 0 0 0999 V2000 + 109.4680 24.2549 -12.3942 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.3419 24.1363 -11.9827 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.8264 22.7785 -11.7874 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3475 22.5892 -11.4108 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.6767 23.6270 -11.2539 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3553 23.9548 -11.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8514 25.0365 -11.5678 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5920 25.3555 -11.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0487 26.5938 -11.9409 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7319 26.9412 -11.7286 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3394 28.1175 -12.2777 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1530 28.9330 -13.0422 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3765 28.4493 -13.2019 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8836 27.3710 -12.6286 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7811 24.5948 -10.5855 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3208 23.3551 -9.9882 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6747 22.6213 -9.2783 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6086 23.1147 -10.2656 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1159 21.8302 -9.7933 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.4492 24.7386 -11.7434 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.3781 25.1063 -12.0448 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 18 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 15 2 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 9 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 5 1 0 0 0 0 + 21 2 1 0 0 0 0 + 21 20 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 23 0 0 1 0 0 0 0 0999 V2000 + 106.1418 21.6533 -12.0989 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.8159 22.8944 -11.0667 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.2031 22.9590 -11.4916 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.7367 23.8726 -12.1217 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.9986 25.0592 -12.4105 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6973 24.9325 -12.2921 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0293 24.0423 -11.4341 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7307 24.3176 -11.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1129 25.2861 -11.6811 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8073 25.5484 -11.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1915 26.7453 -12.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8252 27.0001 -11.6983 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3065 28.1063 -12.2309 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0362 29.0177 -12.9364 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3039 28.6178 -13.2350 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9128 27.5573 -12.6982 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0218 24.7159 -10.7084 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6300 23.6184 -9.9851 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0383 22.8357 -9.2930 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0332 23.5006 -10.2456 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7464 22.5680 -9.4326 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 2 1 0 0 0 0 + 8 20 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 17 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 11 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 18 1 0 0 0 0 + 20 21 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 23 0 0 1 0 0 0 0 0999 V2000 + 106.7099 25.6137 -9.6790 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.5200 24.6787 -10.6356 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.9021 24.1869 -11.1399 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9430 23.3494 -12.3412 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8466 22.5444 -12.2945 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0365 22.3202 -11.1157 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6284 23.5894 -10.5079 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2537 23.8771 -10.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8612 24.9565 -11.1824 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5438 25.2970 -11.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1125 26.5330 -11.8109 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7662 26.9344 -11.7583 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4419 28.1556 -12.3056 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3223 28.9525 -12.9822 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5594 28.4474 -13.1046 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9954 27.2968 -12.4723 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6157 24.5596 -10.5044 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0530 23.2996 -9.8409 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3380 22.6178 -9.1580 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3790 22.9973 -10.0228 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8144 21.7379 -9.4162 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 7 1 0 0 0 0 + 2 1 1 1 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 20 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 17 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 11 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 18 1 0 0 0 0 + 20 21 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 24 0 0 1 0 0 0 0 0999 V2000 + 105.8212 21.7336 -12.1646 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.2628 22.5649 -10.9202 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.7375 22.5382 -11.0465 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.4300 23.4156 -11.9615 N 0 0 0 0 0 0 0 0 0 0 0 0 + 109.5131 23.7616 -12.1399 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.5495 24.4699 -12.3733 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4822 24.8084 -11.6350 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6348 23.8190 -11.0252 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2737 24.1088 -10.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8294 25.1428 -11.5802 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5472 25.5036 -11.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0657 26.7521 -12.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7513 27.1659 -11.8553 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4202 28.3377 -12.4408 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3241 29.1196 -13.2094 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5065 28.5974 -13.2965 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9604 27.4901 -12.7218 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6787 24.7851 -10.6695 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1638 23.5731 -9.9897 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4790 22.9204 -9.2687 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4601 23.2956 -10.2118 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9159 22.0873 -9.5496 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 2 1 0 0 0 0 + 9 21 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 18 2 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 12 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 19 1 0 0 0 0 + 21 22 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 23 0 0 1 0 0 0 0 0999 V2000 + 105.3345 21.2528 -11.5856 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.1706 22.4801 -10.6835 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.5853 22.3299 -11.0211 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.2331 23.0991 -11.8255 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7140 24.2700 -12.2672 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4653 24.4571 -12.0263 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.6120 23.7481 -11.1821 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3280 24.2070 -11.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9359 25.2299 -11.6901 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6625 25.6958 -11.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2433 26.9154 -12.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1716 27.6655 -12.8288 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7157 28.8306 -13.3444 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4716 29.2703 -13.2883 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5949 28.4198 -12.6426 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9175 27.3046 -12.0181 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6983 25.0221 -10.8251 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0851 23.8934 -10.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3446 23.3048 -9.2671 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4707 23.5577 -10.1610 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9764 22.5854 -9.2788 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 2 1 0 0 0 0 + 8 20 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 17 2 0 0 0 0 + 11 16 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 18 1 0 0 0 0 + 20 21 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 24 0 0 1 0 0 0 0 0999 V2000 + 106.2644 23.5824 -13.0951 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.2860 24.0141 -11.7251 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.7033 24.1513 -11.3138 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.0183 24.2876 -9.9587 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0357 25.4317 -9.4704 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.8653 23.8487 -9.1187 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1007 22.7236 -9.8843 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3690 23.2079 -10.9947 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0456 23.6699 -10.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7394 24.8145 -11.3102 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4497 25.2535 -11.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0673 26.5137 -11.8441 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7291 26.9894 -11.7278 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4625 28.2318 -12.2143 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3421 28.9412 -12.9477 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5646 28.3785 -13.1075 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9512 27.1891 -12.5894 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4647 24.5710 -10.5293 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8295 23.3052 -9.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0083 22.7480 -9.1667 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1485 22.8758 -10.1462 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4696 21.5672 -9.7209 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 3 1 0 0 0 0 + 2 8 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 21 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 18 2 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 12 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 19 1 0 0 0 0 + 21 22 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 23 0 0 1 0 0 0 0 0999 V2000 + 106.1371 23.5746 -13.2312 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.4018 24.2016 -11.6486 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.7767 23.9136 -11.6910 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.3236 24.5415 -10.8059 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1939 24.2121 -9.7368 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3176 22.8655 -10.4257 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5632 23.4209 -10.8157 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2154 23.7920 -10.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8224 24.8779 -11.3697 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5549 25.2936 -11.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1160 26.5433 -11.8495 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7751 26.9600 -11.7745 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4620 28.1942 -12.3042 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3353 28.9867 -12.9964 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5494 28.4467 -13.1633 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9783 27.2713 -12.5791 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6467 24.6118 -10.4798 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0707 23.3318 -9.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3251 22.6708 -9.1904 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3803 22.9820 -10.1024 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7711 21.6819 -9.6265 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 7 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 20 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 17 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 11 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 18 1 0 0 0 0 + 20 21 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 25 0 0 1 0 0 0 0 0999 V2000 + 105.8473 21.4203 -9.8684 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.7441 22.8308 -10.2706 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0342 23.4897 -10.6797 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.8204 23.4165 -11.4307 N 0 0 0 0 0 2 0 0 0 0 0 0 + 108.5181 24.3955 -12.6163 S 0 0 0 0 0 0 0 0 0 0 0 0 + 109.9703 24.5540 -12.2571 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.6777 25.4707 -13.0534 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.9265 23.2629 -13.2890 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2407 23.1391 -11.0828 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1935 24.6849 -10.4110 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.0588 23.5687 -10.6499 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8516 24.1820 -10.7750 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.6702 25.2553 -11.4920 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5207 25.8328 -11.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3913 27.0830 -12.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3834 27.6587 -12.9963 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1995 28.7959 -13.6439 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0712 29.4016 -13.7401 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0401 28.7883 -13.0452 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1255 27.6573 -12.3942 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4024 25.2971 -11.1122 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.5275 24.0752 -10.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5645 23.6786 -9.6589 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7707 23.6038 -10.1628 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8355 22.3338 -9.4371 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 4 9 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 7 5 2 0 0 0 0 + 8 5 2 0 0 0 0 + 9 3 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 2 1 0 0 0 0 + 12 11 1 6 0 0 0 + 12 24 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 14 21 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 15 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 23 2 0 0 0 0 + 24 25 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 34 0 0 1 0 0 0 0 0999 V2000 + 104.7413 28.6295 -13.9405 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.5986 27.4539 -13.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7202 27.8033 -12.6034 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5698 26.7584 -12.2433 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.2804 25.4471 -12.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.4335 24.2012 -12.2769 S 0 0 0 0 0 0 0 0 0 0 0 0 + 108.5516 23.4358 -13.3188 O 0 0 0 0 0 0 0 0 0 0 0 0 + 109.5610 24.8891 -11.6355 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6130 23.2831 -11.0558 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4378 22.5223 -11.4052 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5671 22.1760 -10.2463 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0654 23.3926 -9.7543 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7757 23.7967 -10.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5101 24.9870 -10.5472 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3021 25.3010 -11.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0041 26.6019 -11.6686 C 0 0 0 0 0 0 0 0 0 0 0 0 + 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0 + 102.0910 29.2311 -13.5175 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0083 28.7142 -12.7666 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0727 27.4973 -12.3116 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0805 25.2018 -10.9093 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0734 24.0682 -9.9696 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2065 23.9808 -9.0838 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3212 23.4141 -9.9393 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3000 22.1427 -9.2995 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.4186 25.0037 -9.0934 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7223 24.8685 -8.8576 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3643 23.8229 -9.4443 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.1138 24.2437 -10.6133 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3688 24.7884 -11.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.4307 26.1591 -11.8397 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8103 26.8080 -12.8732 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9203 26.0696 -13.8461 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.0317 24.7624 -13.7454 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.6641 24.1304 -12.6953 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 21 1 0 0 0 0 + 2 3 1 0 0 0 0 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-9.3550 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6336 23.5441 -10.3098 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1199 22.5239 -9.6686 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 1 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 7 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 5 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 3 1 0 0 0 0 + 16 28 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 25 2 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 19 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 2 0 0 0 0 + 28 26 1 0 0 0 0 + 28 29 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 106.9613 24.9128 -9.6003 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.1226 24.6302 -10.9121 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.9383 24.2766 -12.1044 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6404 23.0819 -11.8644 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.9473 22.9017 -12.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.6337 23.9350 -12.7430 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.9089 23.6820 -13.3290 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.6472 22.6176 -12.7040 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.9620 21.5388 -12.2563 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.5748 21.6560 -12.1204 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.8660 20.4891 -12.0506 F 0 0 0 0 0 0 0 0 0 0 0 0 + 106.9544 22.0426 -11.0768 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4553 22.2794 -10.9421 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0931 23.5959 -10.5977 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7809 24.0024 -10.6775 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4929 25.1271 -11.2845 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1986 25.5589 -11.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8654 26.8251 -11.9745 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6149 27.3506 -11.9543 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5001 28.5707 -12.5925 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5191 29.1796 -13.3544 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6500 28.6043 -13.1588 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9070 27.4828 -12.5495 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2126 24.9461 -10.6596 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5440 23.7338 -9.8996 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7131 23.2055 -9.1560 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8322 23.2809 -9.9978 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1123 22.0550 -9.2839 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 14 1 0 0 0 0 + 2 1 1 1 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 12 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 5 1 0 0 0 0 + 10 11 1 6 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 27 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 17 24 2 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 22 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 18 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 2 0 0 0 0 + 27 25 1 0 0 0 0 + 27 28 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 106.0038 25.6534 -9.4613 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.1699 24.4853 -10.1719 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.6439 24.9585 -11.4710 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9738 23.6585 -12.1899 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.2864 23.3368 -12.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.6927 21.9911 -12.3898 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.1064 21.7910 -12.2044 C 0 0 0 0 0 3 0 0 0 0 0 0 + 111.0113 22.7331 -12.4932 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.5179 23.9641 -12.7430 C 0 0 1 0 0 3 0 0 0 0 0 0 + 111.2003 24.5203 -13.9488 F 0 0 0 0 0 0 0 0 0 0 0 0 + 109.1870 24.2070 -12.4160 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.0760 22.6140 -12.0184 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4259 22.3133 -10.9820 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.9981 23.4406 -10.3706 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7840 23.9604 -10.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6050 25.0772 -11.2663 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3607 25.5800 -11.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1769 26.8923 -12.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2455 27.5845 -12.5230 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0102 28.6945 -13.2470 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8253 29.2265 -13.4318 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8274 28.5795 -12.7659 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9290 27.4147 -12.1485 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2963 25.0243 -10.9186 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4670 23.8445 -10.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5375 23.4389 -9.3661 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7421 23.3321 -10.0474 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8188 22.0198 -9.4534 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 1 0 0 0 + 3 2 1 0 0 0 0 + 4 12 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 1 6 0 0 0 + 9 8 1 0 0 0 0 + 9 11 1 0 0 0 0 + 11 5 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 2 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 27 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 17 24 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 18 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 27 1 0 0 0 0 + 25 26 2 0 0 0 0 + 27 28 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 106.4591 26.0047 -9.8152 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.4815 25.1085 -10.7963 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.8133 24.7960 -11.1208 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.8709 23.7516 -12.2318 N 0 0 0 0 0 0 0 0 0 0 0 0 + 109.1656 23.3148 -12.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.4910 22.0306 -12.6463 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.6714 21.6494 -13.1629 C 0 0 0 0 0 3 0 0 0 0 0 0 + 111.7293 22.4564 -13.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 + 112.9790 22.0012 -13.4528 F 0 0 0 0 0 0 0 0 0 0 0 0 + 111.5320 23.7807 -13.1678 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.3171 24.1556 -12.4961 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8205 22.9386 -12.3634 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0506 22.7202 -11.1814 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5752 23.8484 -10.6642 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2311 24.1533 -10.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7843 25.2195 -11.3091 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4451 25.4948 -11.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9469 26.7523 -11.9413 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6733 27.1352 -11.8448 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3896 28.3561 -12.3873 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2566 29.0962 -13.1069 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4441 28.6106 -13.1624 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8619 27.5283 -12.5378 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5806 24.7610 -10.6783 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0563 23.5723 -9.9277 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2880 22.9384 -9.2366 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4046 23.3097 -10.0553 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8349 22.0640 -9.4385 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 14 1 0 0 0 0 + 2 1 1 1 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 5 1 0 0 0 0 + 12 4 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 27 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 17 24 2 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 18 2 0 0 0 0 + 24 25 1 0 0 0 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102.4877 25.4538 -11.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0998 26.7306 -11.9931 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8344 27.1823 -11.8945 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6076 28.3839 -12.4992 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5192 29.0517 -13.2863 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6914 28.5061 -13.2894 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0392 27.4308 -12.6203 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5897 24.8081 -10.6622 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9741 23.6392 -9.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1277 23.0946 -9.2020 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2906 23.2925 -9.9041 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6452 22.1582 -9.1245 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 14 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 12 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 10 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 5 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 27 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 17 24 2 0 0 0 0 + 18 19 1 0 0 0 0 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0 0 0 0 0 + 102.1643 25.7499 -11.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0414 27.0444 -12.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1768 27.6322 -12.7966 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0209 28.8259 -13.4149 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8679 29.3997 -13.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7994 28.8361 -12.9632 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8096 27.6321 -12.2623 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0875 25.2889 -10.9585 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2459 24.0809 -10.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2820 23.6390 -9.5198 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4876 23.5322 -10.1249 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5625 22.2819 -9.4271 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.9472 24.5174 -10.7610 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.6688 24.7471 -9.3675 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.9127 24.0501 -11.8024 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 2 1 1 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 6 0 0 0 + 8 9 1 0 0 0 0 + 9 29 1 1 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 25 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 15 22 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 16 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 25 1 0 0 0 0 + 23 24 2 0 0 0 0 + 25 26 1 0 0 0 0 + 27 12 1 0 0 0 0 + 27 28 1 1 0 0 0 + 29 27 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 32 0 0 1 0 0 0 0 0999 V2000 + 111.6895 26.9192 -9.6592 C 0 0 0 0 0 1 0 0 0 0 0 0 + 110.8296 26.3402 -9.7796 O 0 0 0 0 0 0 0 0 0 0 0 0 + 110.3641 25.8436 -10.9145 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.8811 25.9918 -12.0643 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.3060 25.2209 -13.1431 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.2879 24.4590 -12.9432 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.7791 24.4069 -11.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7853 23.4211 -11.4090 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8962 22.8464 -12.5727 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6610 23.4070 -12.3797 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.9451 23.1600 -10.8754 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7494 23.8244 -10.8413 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4948 24.8753 -11.6228 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3427 25.5535 -11.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1159 26.8293 -12.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0409 27.3050 -13.0345 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7947 28.5223 -13.6004 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6997 29.2007 -13.4434 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7843 28.5977 -12.6230 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8940 27.3633 -12.0746 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3560 25.0654 -10.7312 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6098 23.8780 -9.8935 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7576 23.5080 -9.0766 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8135 23.2702 -10.0864 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9713 21.9965 -9.4689 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.8042 22.7356 -10.1482 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.9005 21.1228 -10.3244 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.0832 23.6703 -10.0801 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.3395 25.1789 -10.6768 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 29 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 29 2 0 0 0 0 + 8 28 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 26 1 0 0 0 0 + 12 24 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 21 2 0 0 0 0 + 15 20 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 18 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 24 22 1 0 0 0 0 + 24 25 1 0 0 0 0 + 26 27 1 6 0 0 0 + 26 28 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 32 0 0 1 0 0 0 0 0999 V2000 + 112.7976 20.8718 -11.9951 C 0 0 0 0 0 1 0 0 0 0 0 0 + 112.2754 21.6903 -12.5950 O 0 0 0 0 0 0 0 0 0 0 0 0 + 110.9434 22.0253 -12.7254 C 0 0 1 0 0 3 0 0 0 0 0 0 + 110.0582 21.2768 -12.3048 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.6807 21.5832 -12.2679 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.3982 22.9276 -12.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0848 23.3263 -12.1888 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1799 22.4313 -11.7276 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5655 22.5322 -10.4134 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1419 23.8727 -10.2090 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8221 24.1771 -10.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5813 25.2077 -11.3617 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3371 25.6733 -11.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1036 26.9483 -12.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1526 27.5679 -12.8381 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8683 28.6974 -13.5072 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7349 29.2583 -13.5762 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7460 28.6427 -12.7510 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8935 27.4757 -12.1517 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3228 25.1140 -10.8734 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5498 23.9947 -9.9824 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6543 23.5488 -9.2728 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8194 23.4907 -10.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9583 22.3685 -9.1883 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.2404 24.8913 -10.5237 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.3480 24.6049 -9.3318 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.8243 24.7867 -11.8641 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.3868 23.8999 -12.3625 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.6989 23.4410 -12.6951 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 29 1 0 0 0 0 + 3 2 1 1 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 27 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 23 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 13 20 2 0 0 0 0 + 14 19 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 23 21 1 0 0 0 0 + 23 24 1 0 0 0 0 + 25 10 1 0 0 0 0 + 25 26 1 1 0 0 0 + 27 25 1 0 0 0 0 + 28 6 2 0 0 0 0 + 29 28 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 31 0 0 1 0 0 0 0 0999 V2000 + 105.9178 25.2922 -8.9596 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.7766 24.2616 -10.0897 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.9842 23.4589 -10.1691 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6374 22.2017 -11.0709 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4975 21.1823 -11.4986 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.6449 21.3869 -11.6972 C 0 0 2 0 0 3 0 0 0 0 0 0 + 109.2218 20.2029 -11.9794 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.7838 18.8198 -11.2050 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9836 18.8421 -11.1145 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2755 19.9423 -11.9765 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2318 20.1293 -11.9101 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.7990 21.9863 -10.6308 N 0 0 0 0 0 1 0 0 0 0 0 0 + 105.3780 21.8975 -11.4046 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6363 22.2110 -9.8519 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4862 23.6109 -9.8271 N 0 0 2 0 0 0 0 0 0 0 0 0 + 103.2828 24.2165 -10.3064 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.3816 25.2259 -11.2211 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3016 25.7957 -11.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4849 27.0210 -12.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7096 27.3384 -12.9413 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8256 28.4963 -13.6352 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7833 29.1643 -14.0172 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6753 28.7826 -13.4985 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4011 27.7142 -12.7572 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0648 25.4990 -11.2054 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.9171 24.3874 -10.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8608 24.2251 -9.6227 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0556 23.7884 -9.8432 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9172 22.7016 -8.9085 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 15 1 0 0 0 0 + 2 1 1 1 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 6 5 1 0 0 0 0 + 6 12 1 1 0 0 0 + 7 10 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 5 1 0 0 0 0 + 13 4 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 14 1 6 0 0 0 + 16 17 1 1 0 0 0 + 16 28 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 17 2 0 0 0 0 + 18 25 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 19 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 28 1 0 0 0 0 + 26 27 2 0 0 0 0 + 28 29 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 32 0 0 1 0 0 0 0 0999 V2000 + 106.9630 25.2645 -9.9988 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.1500 24.6828 -11.1004 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.9859 24.3257 -12.2507 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6999 23.1002 -11.9147 N 0 0 0 0 0 0 0 0 0 0 0 0 + 109.0878 23.0550 -12.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.7380 21.7945 -11.8428 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.9597 21.3644 -12.4813 C 0 0 0 0 0 3 0 0 0 0 0 0 + 111.6080 22.3342 -13.1413 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.9821 23.5810 -13.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 + 111.4198 24.1047 -14.8009 C 0 0 0 0 0 0 0 0 0 0 0 0 + 111.8971 24.5128 -15.6840 N 0 0 0 0 0 0 0 0 0 0 0 0 + 109.7383 23.9005 -12.8791 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.1745 22.2230 -10.8454 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6729 22.3482 -10.7252 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.2066 23.6181 -10.6299 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8650 23.9521 -10.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5221 25.0456 -11.2886 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2205 25.4383 -11.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8553 26.7153 -11.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5847 27.2136 -11.8754 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4715 28.4772 -12.4824 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4907 29.1425 -13.1997 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6009 28.5158 -13.1393 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8690 27.4030 -12.5196 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2631 24.7874 -10.6284 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6298 23.5732 -9.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8262 22.9587 -9.1871 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9495 23.1681 -9.9983 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3215 21.9713 -9.3114 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 15 1 0 0 0 0 + 2 1 1 1 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 13 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 12 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 3 0 0 0 0 + 12 5 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 28 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 25 2 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 23 2 0 0 0 0 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0 0 0 0 0 + 104.7155 24.5017 -10.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1310 25.4532 -11.3708 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7807 25.5814 -11.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2047 26.8109 -11.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8668 27.0740 -11.7482 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4568 28.2434 -12.2716 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2592 29.0976 -13.0852 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4607 28.6684 -13.2192 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9905 27.5952 -12.6833 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0114 24.7420 -10.6247 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6182 23.6184 -9.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9098 22.9159 -9.2321 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9882 23.5907 -9.9637 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6520 22.8758 -8.9096 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 15 1 0 0 0 0 + 2 1 1 1 0 0 0 + 3 2 1 0 0 0 0 + 4 13 1 1 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 1 0 0 0 + 5 12 1 0 0 0 0 + 5 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 11 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 28 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 25 2 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 19 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 2 0 0 0 0 + 28 26 1 0 0 0 0 + 28 29 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 28 0 0 1 0 0 0 0 0999 V2000 + 106.3260 25.5431 -8.8880 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.3121 25.0065 -10.1912 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.7323 24.6362 -10.4753 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.8373 23.8441 -11.7249 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.4385 24.5089 -12.8127 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.2801 24.5698 -12.8881 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.6788 25.0198 -14.4039 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.7465 25.8747 -14.9745 N 0 0 0 0 0 2 0 0 0 0 0 0 + 109.1777 26.1344 -14.5298 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.3192 24.9916 -13.8186 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.6392 22.9916 -12.0696 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9405 22.6012 -10.7561 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4130 23.7963 -10.2060 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0746 24.0619 -10.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7065 25.1619 -11.0237 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3761 25.4114 -11.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9162 26.6549 -11.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6240 27.0310 -11.8954 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3892 28.2601 -12.4432 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3115 29.0131 -13.1114 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4936 28.4712 -13.1339 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8726 27.3818 -12.5050 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4475 24.6922 -10.6099 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8527 23.4973 -9.8526 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0542 22.9086 -9.1985 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1671 23.1678 -9.9429 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5572 21.9712 -9.2599 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 1 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 10 5 1 0 0 0 0 + 11 4 1 0 0 0 0 + 11 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0 + 106.2249 24.8237 -9.8316 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1975 23.5787 -10.0848 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8747 23.9418 -10.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6076 25.0344 -11.2037 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3956 25.4556 -11.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0707 26.7416 -12.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0789 27.5357 -12.5096 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6889 28.6403 -13.1776 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5139 29.0916 -13.2206 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6133 28.2920 -12.5615 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8118 27.1290 -12.0750 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4032 24.8417 -10.8054 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6671 23.6757 -9.9563 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8122 23.1688 -9.3045 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9405 23.2762 -9.9177 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1346 22.0106 -9.2404 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 13 1 0 0 0 0 + 2 1 1 1 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 11 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 5 2 0 0 0 0 + 11 12 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 26 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 16 23 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 17 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 26 1 0 0 0 0 + 24 25 2 0 0 0 0 + 26 27 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 30 0 0 1 0 0 0 0 0999 V2000 + 106.9260 24.2306 -9.2342 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.0069 24.5351 -10.3265 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.6031 24.3259 -11.7226 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7429 22.9732 -12.1171 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.9579 22.4137 -11.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0985 21.0388 -12.2135 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.3346 20.3810 -11.9198 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.4459 21.2378 -11.8040 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.1675 22.4650 -11.4027 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.9007 23.1215 -11.6865 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6454 22.1443 -11.7285 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0864 22.3425 -10.3319 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.8001 23.6957 -10.1283 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5201 24.1483 -10.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4760 25.2088 -11.3529 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2762 25.7961 -11.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2268 27.0572 -12.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4018 27.6040 -12.8110 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2952 28.7346 -13.4869 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1474 29.3265 -13.7585 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0702 28.8351 -13.0898 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0596 27.6820 -12.4277 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1285 25.3658 -11.0522 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1734 24.2510 -10.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1818 23.9528 -9.4585 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4133 23.6428 -9.9971 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3763 22.5019 -9.1885 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 13 1 0 0 0 0 + 2 1 1 1 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 11 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 10 2 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 26 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 16 23 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 17 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 26 1 0 0 0 0 + 24 25 2 0 0 0 0 + 26 27 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 30 0 0 1 0 0 0 0 0999 V2000 + 106.2493 21.8516 -9.8528 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.6561 22.6371 -11.0042 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.6665 22.7503 -12.1129 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7737 23.5995 -11.8244 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.9387 22.9315 -11.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.9756 23.5310 -11.2915 N 0 0 0 0 0 0 0 0 0 0 0 0 + 111.1893 22.9526 -11.8031 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.3509 21.7455 -11.8720 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.1432 21.0829 -12.1496 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.9947 21.7050 -12.2954 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5885 24.5424 -10.7797 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1529 24.9977 -10.6369 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1613 23.8788 -10.6110 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8556 24.1823 -10.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5339 25.2669 -11.4907 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2493 25.6798 -11.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9345 26.9782 -12.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9461 27.7433 -12.6467 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5831 28.9339 -13.1866 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4020 29.3674 -13.3578 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4264 28.6028 -12.6251 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6387 27.3993 -12.0501 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2791 25.0544 -10.8759 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6201 23.8535 -10.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7657 23.2904 -9.4113 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9208 23.4518 -10.1949 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1487 22.1954 -9.5669 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 13 1 0 0 0 0 + 2 1 1 1 0 0 0 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110.6889 28.1458 -14.9796 N 0 0 0 0 0 1 0 0 0 0 0 0 + 109.9061 26.8735 -14.3964 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9538 25.3315 -13.1764 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5938 24.8670 -12.4814 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.6859 25.4165 -12.2945 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4702 25.0974 -11.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5506 25.6670 -12.0439 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2375 25.5098 -11.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1714 26.5186 -11.8646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9831 26.4382 -11.3775 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.1723 27.7261 -11.7485 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.4463 28.8767 -12.4014 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4691 28.6065 -12.5946 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4094 27.6123 -12.4356 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9873 24.4553 -10.9208 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0603 23.5214 -10.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8722 22.5979 -9.9840 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3348 23.9266 -11.0143 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4094 23.1905 -10.6452 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 13 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 11 1 0 0 0 0 + 5 10 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 26 1 0 0 0 0 + 15 14 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 23 2 0 0 0 0 + 17 16 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 17 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 2 0 0 0 0 + 26 27 1 0 0 0 0 + 26 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 30 0 0 1 0 0 0 0 0999 V2000 + 105.0353 24.3596 -11.6367 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6416 22.2809 -9.5982 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.0540 23.3929 -10.2039 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7877 24.5201 -10.6006 C 0 0 1 0 0 0 0 0 0 0 0 0 + 106.1478 24.5536 -10.3889 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8658 25.7669 -11.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2106 25.9952 -11.6688 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.4492 24.3292 -12.7609 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4463 23.5448 -12.0047 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.5222 22.7945 -12.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.2496 22.0648 -12.2227 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.5188 21.8035 -12.6263 C 0 0 0 0 0 3 0 0 0 0 0 0 + 111.0267 22.6993 -13.4048 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.5194 23.7656 -13.8337 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.2067 23.7593 -13.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8843 23.3590 -10.8679 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0963 25.3189 -11.6410 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8535 25.4310 -11.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1859 26.6391 -11.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7932 27.5649 -12.7076 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1102 28.6157 -13.2577 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9461 28.8762 -12.9049 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2763 27.9355 -12.0982 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8369 26.7493 -11.7054 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1822 24.4909 -10.7149 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8208 23.3685 -10.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1085 22.5026 -9.6915 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3 26 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 1 1 6 0 0 0 + 4 5 1 0 0 0 0 + 4 3 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 3 0 0 0 0 + 8 9 1 0 0 0 0 + 9 16 1 1 0 0 0 + 10 11 1 0 0 0 0 + 10 9 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 8 1 0 0 0 0 + 15 10 2 0 0 0 0 + 16 5 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 4 1 0 0 0 0 + 18 25 2 0 0 0 0 + 19 24 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 22 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 32 0 0 1 0 0 0 0 0999 V2000 + 110.9515 24.5125 -9.6464 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.8547 24.4860 -10.3680 O 0 0 0 0 0 0 0 0 0 0 0 0 + 109.7030 24.8313 -11.5579 C 0 0 1 0 0 3 0 0 0 0 0 0 + 110.6622 24.8301 -12.5388 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.2581 25.1295 -14.0429 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.3718 26.1303 -13.8400 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.3379 25.4480 -12.9859 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.5699 24.5560 -12.1435 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.5675 23.6411 -11.5440 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.2294 24.1997 -11.3254 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.2349 23.2501 -10.7861 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9384 23.7200 -10.6659 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6494 24.8237 -11.2728 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3536 25.2842 -11.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0081 26.5417 -11.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7487 27.1305 -11.8305 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5615 28.3653 -12.4326 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5038 28.9969 -13.1745 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6677 28.3827 -13.2301 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9836 27.2169 -12.6188 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3714 24.7292 -10.5201 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6874 23.4635 -9.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8270 22.9194 -9.1744 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9713 23.0023 -9.9851 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2108 21.7196 -9.3947 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.6898 22.0027 -10.6381 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3689 21.6174 -12.0012 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4473 22.3405 -12.2677 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.2012 24.7266 -11.4639 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 1 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 1 1 0 0 0 + 8 3 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 28 1 6 0 0 0 + 9 10 1 0 0 0 0 + 10 29 1 6 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 26 1 0 0 0 0 + 12 24 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 21 2 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 15 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 24 22 1 0 0 0 0 + 24 25 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 27 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 32 0 0 1 0 0 0 0 0999 V2000 + 108.6538 25.6843 -8.7976 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.1268 24.8811 -9.7701 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.8930 24.8560 -11.0976 C 0 0 1 0 0 3 0 0 0 0 0 0 + 110.1654 24.9539 -10.7794 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.9198 24.0272 -11.5940 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.4236 23.8861 -13.0297 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.1972 23.9811 -13.1484 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.4474 24.0144 -12.0318 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.1607 23.1737 -11.9045 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.9457 23.9568 -11.3937 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.8591 23.2033 -10.6955 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5832 23.8550 -10.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5151 24.9848 -11.3203 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2920 25.5720 -11.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1917 26.8520 -12.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2876 27.2483 -12.9442 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1120 28.3525 -13.6496 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9816 29.0778 -13.6587 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0361 28.6830 -12.8247 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0212 27.5269 -12.1680 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1711 25.1647 -10.8360 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2729 23.9399 -10.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3045 23.5736 -9.3498 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5082 23.2966 -10.0253 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5635 22.0277 -9.4114 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.1989 22.0509 -10.1445 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6824 21.7200 -10.3883 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3595 21.7971 -11.3482 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.9656 24.7462 -11.3880 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 1 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 6 0 0 0 + 8 9 1 0 0 0 0 + 8 3 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 28 1 1 0 0 0 + 10 29 1 6 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 26 1 0 0 0 0 + 12 24 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 14 21 2 0 0 0 0 + 15 20 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 24 22 1 0 0 0 0 + 24 25 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 27 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 30 0 0 1 0 0 0 0 0999 V2000 + 109.4341 25.3343 -8.7610 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.7015 24.2148 -8.5801 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.4745 23.5155 -8.9527 O 0 0 0 0 0 0 0 0 0 0 0 0 + 109.0918 22.3836 -9.1685 C 0 0 2 0 0 3 0 0 0 0 0 0 + 110.0377 21.6335 -8.7947 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.0571 20.2236 -8.6730 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.2405 19.5099 -9.7421 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.5529 20.2419 -10.8783 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.3352 21.5171 -10.5488 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.5278 22.2785 -11.3986 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4023 23.0028 -10.6222 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.7009 24.0088 -11.1666 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.2315 24.0958 -10.9817 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7090 25.0584 -11.6930 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4153 25.3949 -11.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9241 26.6929 -12.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6398 27.1346 -11.7534 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3161 28.3618 -12.4387 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1982 29.1841 -13.1307 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4021 28.7860 -13.1394 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8007 27.5789 -12.6587 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6240 24.6393 -10.7102 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1694 23.4361 -10.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3958 22.6885 -9.5258 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4814 23.2530 -10.2229 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9438 22.0404 -9.6583 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.2685 24.5195 -12.5060 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.4181 23.9425 -13.0426 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.0163 22.8264 -12.4586 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3292 23.9359 -10.8082 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 6 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 6 0 0 0 + 9 4 1 0 0 0 0 + 12 30 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 25 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 22 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 16 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 25 23 1 0 0 0 0 + 25 26 1 0 0 0 0 + 28 27 1 0 0 0 0 + 28 29 2 0 0 0 0 + 29 10 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 33 0 0 1 0 0 0 0 0999 V2000 + 100.8058 23.9885 -9.4617 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.4443 22.5520 -9.4216 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8090 22.5971 -9.9747 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3607 21.4431 -10.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8062 20.2942 -9.5091 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4616 19.0625 -9.4684 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.7354 19.0366 -10.0544 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.3300 20.2343 -10.7404 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.6138 21.3959 -10.7457 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1684 22.5166 -11.5036 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.8018 23.3664 -10.7220 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0477 24.6595 -11.3494 N 0 0 2 0 0 0 0 0 0 0 0 0 + 105.0528 25.5871 -11.1604 C 0 0 2 0 0 0 0 0 0 0 0 0 + 104.6708 26.3184 -12.0822 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3556 27.0966 -11.8883 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0865 28.0538 -12.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1324 28.2542 -13.8988 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8816 29.1405 -14.7941 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7847 29.8116 -14.9062 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8649 29.4517 -14.1217 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8715 28.7311 -12.9754 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6636 27.0980 -10.9037 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1644 26.5619 -9.7971 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8491 26.7275 -8.6042 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5207 25.7513 -9.9241 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0290 25.0501 -8.7693 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.6380 24.5805 -12.6973 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1431 23.9433 -13.0242 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0438 22.1290 -12.5954 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.1382 24.6871 -11.2818 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 4 2 0 0 0 0 + 10 9 1 1 0 0 0 + 10 11 1 0 0 0 0 + 12 27 1 6 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 30 1 6 0 0 0 + 13 25 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 22 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 16 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 25 23 1 0 0 0 0 + 25 26 1 0 0 0 0 + 28 27 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 10 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 104.6940 25.3145 -11.6358 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5050 21.8784 -9.2339 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.1243 23.1268 -9.8638 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0048 23.9123 -10.5281 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.3866 23.5714 -10.5225 N 0 0 1 0 0 0 0 0 0 0 0 0 + 105.7649 22.3013 -10.9348 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9623 22.2272 -11.8526 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0396 23.2352 -12.8097 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6825 24.6417 -12.1912 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.4426 25.7405 -12.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1382 26.9763 -13.1515 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6641 27.7494 -14.2008 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.9447 27.6272 -14.1684 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.4996 26.5636 -13.4988 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.7013 25.6475 -12.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.1498 24.6725 -12.2304 F 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3588 24.6512 -10.8500 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6398 24.9999 -11.1152 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3518 25.3674 -11.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9688 26.6155 -11.8077 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8852 27.3321 -12.4773 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5239 28.4993 -13.1227 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3453 29.0164 -13.1310 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4297 28.3077 -12.4245 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6678 27.0616 -11.8225 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4177 24.7140 -10.4502 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8356 23.4878 -9.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0361 22.8883 -9.0382 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 18 1 0 0 0 0 + 3 27 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 18 1 1 0 0 0 + 4 5 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 6 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 1 0 0 0 + 9 17 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 10 2 0 0 0 0 + 15 16 1 0 0 0 0 + 17 5 1 0 0 0 0 + 19 18 1 0 0 0 0 + 19 26 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 2 0 0 0 0 + 25 20 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 104.9666 24.8852 -11.5512 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2060 21.9200 -9.3520 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.9752 23.2291 -9.9592 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8965 23.9332 -10.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2165 23.5046 -10.6493 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6261 22.1573 -10.4720 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0545 21.8907 -10.8047 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.0314 22.7914 -10.5505 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6669 24.2040 -10.9536 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.6560 24.7267 -11.9179 C 0 0 2 0 0 3 0 0 0 0 0 0 + 109.6353 25.5436 -11.6251 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.6203 25.8733 -12.6644 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.5822 25.1886 -13.6782 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.4450 24.6057 -14.2003 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.5197 24.4163 -13.3404 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.4838 23.6634 -13.8387 F 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2166 24.4170 -11.2896 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.6212 25.0297 -11.3360 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3465 25.4995 -11.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0369 26.7738 -11.9994 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7615 27.2686 -11.9951 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6432 28.5111 -12.5940 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6450 29.1188 -13.3359 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7548 28.4263 -13.3439 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0303 27.3150 -12.7176 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3645 24.9072 -10.6281 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6959 23.6660 -9.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8617 23.1332 -9.1221 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3 27 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 9 8 1 6 0 0 0 + 10 11 1 6 0 0 0 + 10 9 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 1 0 0 0 + 15 10 1 0 0 0 0 + 17 1 1 1 0 0 0 + 17 9 1 0 0 0 0 + 17 5 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 4 2 0 0 0 0 + 19 26 2 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 20 2 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 30 0 0 1 0 0 0 0 0999 V2000 + 102.8135 21.7345 -9.1548 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.6424 23.0089 -9.7816 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6623 23.6661 -10.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9786 23.2379 -10.1747 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3170 21.9350 -10.4606 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8291 21.8120 -10.7402 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2983 22.6518 -11.7761 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6799 24.0017 -11.6665 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.4755 25.0225 -12.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.6164 25.3819 -11.7710 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.5104 26.1092 -12.3478 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.1050 26.9455 -13.4675 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9849 26.4306 -14.2186 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.1513 25.5630 -13.5977 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7621 25.1205 -14.4874 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0534 24.2426 -10.4540 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4439 24.6957 -11.1334 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2349 25.2210 -11.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0466 26.4576 -11.9871 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0709 27.0580 -12.5958 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8762 28.2482 -13.2545 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7733 28.9223 -13.2889 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7510 28.3564 -12.6158 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8238 27.1406 -11.9604 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1734 24.7673 -10.5338 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3879 23.5732 -9.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5046 23.1719 -9.0262 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 26 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 1 0 0 0 + 8 16 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 9 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 4 1 0 0 0 0 + 17 3 2 0 0 0 0 + 18 17 1 0 0 0 0 + 18 25 2 0 0 0 0 + 19 24 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 30 0 0 1 0 0 0 0 0999 V2000 + 102.9574 22.0960 -9.0319 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.7815 23.3093 -9.7755 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7423 23.7851 -10.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9064 23.0365 -10.7791 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7068 22.6935 -9.5818 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6990 23.7859 -9.2695 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6022 23.8136 -10.4475 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7822 24.0530 -11.7466 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.5831 25.5153 -12.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2856 26.3905 -11.0300 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3001 27.7235 -11.3017 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3538 28.1781 -12.4365 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4833 27.3230 -13.6822 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.6484 25.9796 -13.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1339 24.9728 -14.5415 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6273 23.2462 -11.9711 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4404 24.7755 -11.4438 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3332 25.4793 -11.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1190 26.7383 -12.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7677 27.2437 -11.9925 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.6478 28.4824 -12.5134 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6673 29.1005 -13.2145 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7282 28.3371 -13.3892 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9899 27.0668 -12.8971 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3171 24.9545 -10.5596 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.5151 23.7876 -9.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6763 23.5540 -8.9817 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 26 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 1 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 9 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 8 1 0 0 0 0 + 16 4 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 3 2 0 0 0 0 + 18 25 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 19 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 30 0 0 1 0 0 0 0 0999 V2000 + 103.9024 22.0785 -9.5460 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.4222 23.2285 -10.2099 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2151 24.0420 -10.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5286 23.7085 -11.1084 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3493 24.5922 -11.9885 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4430 23.6805 -12.6210 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.3496 23.4008 -11.7085 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6809 22.8250 -10.4655 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.6461 21.3052 -10.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8005 20.6202 -11.4682 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.6678 19.2364 -11.4698 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6223 18.6070 -10.9253 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.4721 19.1795 -9.9792 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.4238 20.5308 -9.7322 C 0 0 1 0 0 3 0 0 0 0 0 0 + 109.7687 21.2095 -8.8422 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3770 23.4121 -9.9617 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7134 25.0672 -11.6310 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4303 25.4064 -11.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9252 26.6565 -11.9893 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5839 27.0836 -11.7262 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2135 28.3200 -12.2060 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0646 29.1570 -12.9602 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2735 28.6922 -13.1670 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7478 27.5010 -12.6966 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5863 24.6654 -10.6820 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1012 23.4484 -10.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3753 22.7843 -9.3422 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 26 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 16 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 6 0 0 0 + 8 16 1 0 0 0 0 + 9 14 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 6 0 0 0 + 17 18 1 0 0 0 0 + 17 3 2 0 0 0 0 + 18 25 2 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 19 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 105.5678 24.2551 -11.6930 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5636 22.2508 -9.9855 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.0240 23.4347 -10.4876 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7254 24.4966 -10.9619 C 0 0 1 0 0 0 0 0 0 0 0 0 + 106.0802 24.5467 -10.7117 N 0 0 2 0 0 0 0 0 0 0 0 0 + 106.7400 25.9553 -11.0377 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5077 26.0163 -11.7094 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.6549 25.0364 -11.2811 N 0 0 0 0 0 2 0 0 0 0 0 0 + 108.2323 23.7935 -11.0920 C 0 0 2 0 0 3 0 0 0 0 0 0 + 109.0729 22.7115 -11.8692 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.8793 22.2543 -12.9148 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.3053 22.1147 -13.5926 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.1408 21.4320 -13.1566 C 0 0 1 0 0 3 0 0 0 0 0 0 + 112.6144 21.2303 -14.0239 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 111.1228 21.3642 -11.8622 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.1263 22.1408 -11.1519 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.7359 23.3596 -11.3774 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.1280 25.5796 -11.5730 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7818 25.5943 -11.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1049 26.8187 -12.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7668 27.0213 -11.7411 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2886 28.1917 -12.2283 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0505 29.0444 -13.1361 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2085 28.7231 -13.2572 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8806 27.7221 -12.6503 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0711 24.6464 -10.8620 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7348 23.4895 -10.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0690 22.5799 -9.9078 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3 27 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 1 1 6 0 0 0 + 4 5 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 17 1 6 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 17 1 6 0 0 0 + 10 11 1 1 0 0 0 + 10 16 1 0 0 0 0 + 10 9 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 1 0 0 0 + 13 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 18 19 1 0 0 0 0 + 18 4 1 0 0 0 0 + 19 26 2 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 20 2 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 105.2412 25.0634 -11.7587 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4543 22.0754 -9.2142 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.1800 23.2790 -9.9643 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1313 23.9714 -10.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4757 23.6239 -10.6174 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0228 22.4364 -10.3632 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7805 21.9157 -11.6953 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.0582 22.9926 -11.1513 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.8593 24.2578 -11.1818 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.7827 24.8751 -12.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.6375 25.9327 -12.7899 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.4248 26.4269 -13.8954 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.5062 25.4736 -14.1713 C 0 0 2 0 0 3 0 0 0 0 0 0 + 111.7554 25.4671 -15.3136 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 110.5639 24.2000 -13.8418 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.8693 24.2238 -12.8736 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4320 24.5243 -11.3348 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.8202 25.0334 -11.3757 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5462 25.4666 -11.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2090 26.7519 -12.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9221 27.2504 -11.9498 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7513 28.4319 -12.5320 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7007 29.0818 -13.2655 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8437 28.4406 -13.3621 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1910 27.3486 -12.7455 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5663 24.8743 -10.6771 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8955 23.7008 -9.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0640 23.1891 -9.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3 27 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 9 10 1 6 0 0 0 + 9 8 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 6 0 0 0 + 13 12 1 0 0 0 0 + 13 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 10 1 0 0 0 0 + 17 1 1 6 0 0 0 + 17 9 1 0 0 0 0 + 17 5 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 4 2 0 0 0 0 + 19 26 2 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 20 2 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 104.8693 25.0981 -11.3383 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0477 21.5689 -10.2947 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.6713 22.9019 -10.4459 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4080 24.0005 -10.2243 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.6260 23.8405 -9.6917 N 0 0 2 0 0 0 0 0 0 0 0 0 + 106.0270 25.0484 -8.9596 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3308 24.6188 -8.4783 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.1612 24.5877 -9.3740 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7843 23.6869 -10.7299 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.7646 24.5353 -11.9319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.8910 24.7614 -12.6897 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.1098 25.7269 -13.5144 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.0789 26.3661 -13.9299 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.2768 27.6901 -15.0615 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8100 26.1370 -13.4926 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8203 25.1963 -12.3772 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.6055 23.0261 -10.4152 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8647 24.9849 -10.7932 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6302 25.2809 -11.0854 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.0252 26.4502 -11.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5912 27.2490 -12.3874 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0514 28.4176 -13.1101 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9566 28.8395 -12.9090 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2997 28.0180 -12.0645 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7987 26.8264 -11.4763 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8692 24.3724 -10.7097 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3522 23.0234 -10.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5742 22.2566 -10.1461 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 18 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 18 1 6 0 0 0 + 4 5 1 0 0 0 0 + 5 17 1 6 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 6 0 0 0 + 9 17 1 0 0 0 0 + 9 8 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 13 15 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 10 1 0 0 0 0 + 19 20 1 1 0 0 0 + 19 18 1 0 0 0 0 + 19 26 1 0 0 0 0 + 20 25 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 23 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 2 0 0 0 0 + 26 27 1 0 0 0 0 + 27 3 1 0 0 0 0 + 27 28 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 105.3173 25.0314 -11.6754 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6460 21.8370 -9.2726 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.3298 23.0973 -9.9044 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2323 23.8592 -10.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5672 23.5323 -10.6523 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2081 22.4327 -10.2333 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2500 22.4545 -10.5622 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.3401 23.5985 -10.4265 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9575 24.3026 -11.1797 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.8365 24.7625 -12.3285 C 0 0 1 0 0 3 0 0 0 0 0 0 + 109.6472 23.8072 -13.1569 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.5024 24.1035 -13.9795 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.4789 25.4970 -14.2940 C 0 0 1 0 0 3 0 0 0 0 0 0 + 111.6620 25.8638 -15.4561 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 109.4555 26.4297 -13.8238 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.6933 25.8998 -12.7878 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4595 24.3790 -11.4957 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.8595 24.8803 -11.3271 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5559 25.2677 -11.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1594 26.5117 -11.9512 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8801 27.0501 -11.8337 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6270 28.2790 -12.4026 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5232 28.9461 -13.1683 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7272 28.4043 -13.2236 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1261 27.2654 -12.6119 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6199 24.6517 -10.5519 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0097 23.4652 -9.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1986 22.8511 -9.1156 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3 27 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 9 8 1 6 0 0 0 + 10 11 1 6 0 0 0 + 10 9 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 6 0 0 0 + 13 12 1 0 0 0 0 + 13 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 10 1 0 0 0 0 + 17 1 1 1 0 0 0 + 17 9 1 0 0 0 0 + 17 5 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 4 2 0 0 0 0 + 19 26 2 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 20 2 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 32 35 0 0 1 0 0 0 0 0999 V2000 + 103.3222 18.3916 -11.5099 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.4929 19.7874 -11.3221 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4033 20.2862 -10.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7688 19.7040 -9.2863 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7532 20.2531 -8.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9119 19.7496 -6.9829 F 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6894 21.3277 -7.8608 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.3076 22.0247 -8.8428 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2258 21.4135 -10.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7728 22.1606 -10.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5363 23.1963 -10.7683 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8424 24.6065 -11.1072 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7240 25.5893 -11.2980 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.1662 26.4232 -12.1537 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3148 27.3021 -12.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9328 28.3337 -13.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2577 28.2722 -13.6758 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.6552 29.0869 -14.6960 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9589 29.9893 -15.2082 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9700 30.0360 -14.9546 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2158 29.3023 -13.9147 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0064 27.4098 -12.2236 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.4666 26.4882 -11.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.2164 26.6423 -11.3002 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4024 25.6208 -10.7917 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1318 24.7782 -10.0036 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.0689 24.7608 -11.1475 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2961 24.0406 -10.9379 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1216 22.6365 -10.8522 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1112 21.6935 -11.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.4205 22.5003 -10.3055 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.0266 20.5678 -11.0176 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 9 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 7 1 0 0 0 0 + 5 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 9 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 6 0 0 0 + 13 25 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 22 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 20 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 16 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 27 12 1 0 0 0 0 + 27 28 2 0 0 0 0 + 28 29 1 0 0 0 0 + 29 10 1 0 0 0 0 + 30 32 2 0 0 0 0 + 30 29 1 0 0 0 0 + 30 31 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 32 35 0 0 1 0 0 0 0 0999 V2000 + 107.8782 23.9933 -8.2113 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.6052 23.6969 -9.0992 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.9669 22.2400 -9.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.3961 21.5893 -8.1899 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.7983 20.0682 -8.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.7611 18.9625 -7.7324 F 0 0 0 0 0 0 0 0 0 0 0 0 + 108.7672 19.6498 -9.8398 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.4347 20.4898 -10.9478 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.0744 21.8280 -10.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6159 22.5818 -11.8807 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.2653 22.7616 -11.8219 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7011 23.8694 -11.4618 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3556 24.1234 -11.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6871 25.0640 -11.7926 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4422 25.3973 -11.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8132 26.5865 -11.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4749 26.9470 -11.6808 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.0759 28.2219 -12.1849 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7524 28.9613 -13.1109 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9246 28.4324 -13.5325 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4790 27.3146 -12.9774 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7030 24.6122 -10.5489 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3579 23.4485 -9.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7550 22.7605 -9.1611 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7059 23.2721 -10.2994 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4175 22.2060 -9.7939 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.4148 24.9725 -12.1545 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7504 25.0131 -11.8249 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.4161 23.7343 -12.0931 N 0 0 0 0 0 0 0 0 0 0 0 0 + 109.7939 23.7090 -12.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.6362 24.7456 -12.3207 C 0 0 0 0 0 1 0 0 0 0 0 0 + 110.2334 22.5257 -12.7046 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 5 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 3 2 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 1 1 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 25 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 22 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 16 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 25 23 1 0 0 0 0 + 25 26 1 0 0 0 0 + 27 28 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103.1612 27.6790 -13.0958 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9068 27.1910 -12.0162 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2557 28.6942 -12.5531 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0075 28.7813 -13.4013 N 0 0 0 0 0 1 0 0 0 0 0 0 + 100.9071 28.7460 -13.0906 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.5681 28.6450 -13.4538 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3200 27.8470 -14.3605 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4988 27.4569 -14.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8275 28.2066 -15.3934 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0703 26.2359 -13.8846 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.9741 25.8434 -14.0283 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.2229 24.3713 -12.1437 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9048 23.8667 -10.5296 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8211 24.0594 -10.2736 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2575 25.4012 -10.4889 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.1881 26.1165 -9.4645 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.2023 25.2847 -8.8531 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.7360 25.2964 -8.5719 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.3549 26.4039 -8.8570 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.7778 27.1015 -9.5096 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9438 26.9997 -9.4872 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.8981 25.0209 -11.3589 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 6 0 0 0 + 7 8 1 0 0 0 0 + 7 5 1 0 0 0 0 + 9 10 1 1 0 0 0 + 9 8 1 0 0 0 0 + 10 29 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 27 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 12 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 2 0 0 0 0 + 20 18 1 0 0 0 0 + 21 19 1 0 0 0 0 + 21 16 1 0 0 0 0 + 21 18 1 0 0 0 0 + 22 15 2 0 0 0 0 + 23 22 1 0 0 0 0 + 23 25 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 13 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 1 0 0 0 0 + 30 37 1 6 0 0 0 + 30 29 1 0 0 0 0 + 31 30 1 6 0 0 0 + 31 32 1 0 0 0 0 + 32 33 2 0 0 0 0 + 34 33 1 0 0 0 0 + 35 36 1 0 0 0 0 + 35 34 1 0 0 0 0 + 36 31 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 37 36 0 0 1 0 0 0 0 0999 V2000 + 107.9627 19.1842 -10.5738 C 0 0 0 0 0 15 0 0 0 0 0 0 + 108.0449 20.9649 -9.6115 O 0 0 0 0 0 1 0 0 0 0 0 0 + 108.7646 21.1101 -10.3581 C 0 0 2 0 0 3 0 0 0 0 0 0 + 109.9218 20.6085 -9.9473 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.8355 21.2382 -9.9337 C 0 0 2 0 0 3 0 0 0 0 0 0 + 111.9784 20.9056 -9.0207 F 0 0 0 0 0 0 0 0 0 0 0 0 + 110.6817 22.7255 -9.3170 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.7243 23.1520 -10.0405 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.7633 22.3793 -10.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.9289 23.2930 -11.1309 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.5870 23.4400 -11.1741 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7417 24.4296 -11.2907 N 0 0 0 0 0 15 0 0 0 0 0 0 + 104.3773 24.4108 -11.0966 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7298 25.3881 -11.7068 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4440 25.5749 -11.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8127 26.7969 -12.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5332 27.6020 -12.9370 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9869 28.7025 -13.5596 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8748 29.2044 -13.1678 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1388 28.4225 -12.3066 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5567 27.1616 -11.8275 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7344 24.7856 -10.6953 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.4186 23.6553 -10.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8207 22.8807 -9.3995 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7652 23.5351 -10.3281 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3592 22.5772 -9.5975 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.3870 25.6122 -12.1377 C 0 0 0 0 0 15 0 0 0 0 0 0 + 107.2962 24.7548 -13.2132 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.3421 24.1276 -12.3079 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.8468 24.5075 -12.7175 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.1036 25.2061 -13.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 + 111.3775 24.3704 -13.5635 C 0 0 0 0 0 3 0 0 0 0 0 0 + 112.3990 24.4466 -14.2253 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.3920 25.4220 -15.0927 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.3296 26.3190 -15.0050 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.1913 25.8911 -14.3883 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4856 24.0936 -11.7358 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 1 0 0 0 + 4 5 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 6 1 1 0 0 0 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0 + 109.0386 23.1741 -11.5487 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.3755 24.3389 -11.4795 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.9822 24.3903 -11.4806 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.1303 24.4742 -10.3333 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.0583 23.3368 -10.3191 N 0 0 1 0 0 0 0 0 0 0 0 0 + 103.7657 23.7548 -10.5023 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.4995 24.8351 -11.2239 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2560 25.3259 -11.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0116 26.6149 -11.9742 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0376 27.2004 -12.6655 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7342 28.3461 -13.3545 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5367 28.9606 -13.2721 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6528 28.3301 -12.5935 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7660 27.0787 -11.9862 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2448 24.8149 -10.5903 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.5428 23.5509 -9.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6508 23.0877 -9.1146 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7854 23.0093 -9.9756 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9865 21.7131 -9.4278 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.6445 22.1544 -10.4268 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3220 22.0563 -11.7113 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4430 23.4801 -12.5367 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1028 23.8651 -13.4628 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.3514 24.7552 -11.2994 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 1 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 5 1 0 0 0 0 + 9 8 1 6 0 0 0 + 10 29 1 1 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 31 1 6 0 0 0 + 11 12 1 0 0 0 0 + 12 27 1 6 0 0 0 + 13 14 1 6 0 0 0 + 13 12 1 0 0 0 0 + 13 25 1 0 0 0 0 + 15 14 2 0 0 0 0 + 15 22 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 19 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 16 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 25 23 1 0 0 0 0 + 25 26 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 28 1 0 0 0 0 + 30 29 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 31 0 0 1 0 0 0 0 0999 V2000 + 109.8757 22.1026 -7.9839 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.1720 22.3930 -9.2386 O 0 0 0 0 0 0 0 0 0 0 0 0 + 109.6698 22.1792 -10.2800 C 0 0 2 0 0 3 0 0 0 0 0 0 + 110.7864 21.3005 -10.4205 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.1390 21.1745 -11.8259 C 0 0 1 0 0 3 0 0 0 0 0 0 + 112.3951 21.1740 -11.8564 F 0 0 0 0 0 0 0 0 0 0 0 0 + 110.1031 20.8377 -12.5065 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.3160 21.9981 -12.4307 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.2721 22.7967 -11.4147 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.6172 24.1551 -11.3812 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0599 23.8268 -11.4904 C 0 0 0 0 0 15 0 0 0 0 0 0 + 106.1980 24.8898 -11.6302 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.8124 24.6973 -11.4002 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0353 25.5587 -12.0354 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7551 25.6658 -11.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9726 26.8592 -12.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6882 27.0849 -11.6647 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.0575 28.2097 -12.1309 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6985 29.1964 -12.8586 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9026 28.8854 -13.3569 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5701 27.8042 -12.9235 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1966 24.7655 -10.7995 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9869 23.6274 -10.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5264 22.7126 -9.7552 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3062 23.6856 -10.6381 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0937 22.7678 -9.9987 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.7070 25.9126 -12.6911 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.1035 25.7000 -13.0900 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.1402 24.9688 -12.2547 N 0 0 0 0 0 0 0 0 0 0 0 0 + 110.1903 25.3006 -11.8380 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.9941 24.2333 -11.4110 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 1 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 1 0 0 0 + 5 4 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 5 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 1 0 0 0 + 9 3 1 0 0 0 0 + 12 31 1 0 0 0 0 + 13 25 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 22 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 16 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 25 23 1 0 0 0 0 + 25 26 1 0 0 0 0 + 27 12 1 0 0 0 0 + 28 27 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 30 1 0 0 0 0 + 29 10 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 30 0 0 1 0 0 0 0 0999 V2000 + 103.5793 22.1469 -9.2029 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.2123 23.3277 -9.9064 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0801 24.1100 -10.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4971 23.9001 -10.5171 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8940 22.6336 -11.0424 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1148 22.6595 -12.3234 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8384 23.6919 -12.9541 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6205 25.0283 -12.2274 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.3227 26.2003 -12.7545 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7917 27.4502 -12.9334 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.3684 28.5014 -13.6561 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.5310 28.2962 -14.2668 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.1741 27.1448 -13.9112 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.5809 26.1360 -13.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.5433 24.6901 -12.9183 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3895 24.9906 -10.8549 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6874 25.1673 -11.2522 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3888 25.5046 -11.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9844 26.7601 -11.9293 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6911 27.1906 -11.8689 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4370 28.3731 -12.4395 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4005 29.1245 -13.1741 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5545 28.5454 -13.2133 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9220 27.4363 -12.6013 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4753 24.8319 -10.5507 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9112 23.6356 -9.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1223 23.0775 -9.0849 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 26 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 1 0 0 0 + 8 16 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 13 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 9 2 0 0 0 0 + 16 4 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 3 2 0 0 0 0 + 18 25 2 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 19 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 102.8710 21.6793 -10.1919 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.8512 23.1220 -10.2380 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8820 23.9095 -10.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1182 23.4355 -10.5578 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4273 22.1277 -9.9032 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5517 21.7497 -9.4723 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5056 22.8231 -9.2012 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5112 23.9184 -10.2101 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.3284 23.7138 -11.3833 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.8990 22.8016 -12.4595 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.8946 22.2721 -13.0080 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.1719 22.9811 -13.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 + 111.5093 22.4762 -14.3221 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 110.3903 24.0510 -12.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 + 111.7959 24.8064 -13.0817 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 109.5036 24.4010 -11.6395 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1192 24.4110 -10.6875 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6181 25.0006 -11.2614 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2981 25.4569 -11.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8863 26.7249 -11.9354 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6556 27.2040 -11.8705 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4734 28.4063 -12.4317 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3914 29.0765 -13.2114 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5021 28.5195 -13.1780 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8392 27.4043 -12.5609 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3502 24.8006 -10.6663 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6375 23.5803 -9.9861 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8393 23.0659 -9.3068 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 27 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 17 1 6 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 6 0 0 0 + 9 8 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 14 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 16 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 9 1 0 0 0 0 + 17 4 1 0 0 0 0 + 18 3 2 0 0 0 0 + 19 18 1 0 0 0 0 + 19 26 2 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 24 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 20 2 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 103.1630 21.6118 -9.2676 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.8854 22.8845 -9.8697 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8472 23.6285 -10.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1417 23.2170 -10.4248 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7923 22.2643 -10.1622 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3325 22.9089 -9.7090 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6197 24.2730 -10.0843 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8201 24.6498 -11.1947 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.4921 25.4564 -12.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1874 26.6060 -12.7831 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.7301 27.3026 -13.8572 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.9750 26.9059 -14.0192 C 0 0 2 0 0 3 0 0 0 0 0 0 + 109.8124 28.1799 -14.9380 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 109.3630 25.7018 -13.5492 C 0 0 2 0 0 3 0 0 0 0 0 0 + 110.5739 24.8032 -14.4088 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 108.4890 24.8487 -12.9588 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9493 23.6204 -11.7157 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5664 24.7140 -11.1360 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3148 25.2018 -11.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0062 26.4528 -11.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7547 26.9915 -11.8533 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5964 28.2403 -12.4015 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5625 28.8967 -13.0472 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7315 28.3109 -13.1234 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0111 27.0989 -12.5327 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3092 24.6246 -10.4245 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5956 23.3658 -9.7391 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7102 22.8146 -9.1128 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 27 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 6 0 0 0 + 8 7 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 6 0 0 0 + 12 11 1 0 0 0 0 + 12 14 1 0 0 0 0 + 14 15 1 6 0 0 0 + 14 16 1 0 0 0 0 + 16 9 1 0 0 0 0 + 17 8 1 0 0 0 0 + 17 4 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 3 2 0 0 0 0 + 19 26 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 20 2 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 32 0 0 1 0 0 0 0 0999 V2000 + 109.0227 17.6182 -8.0051 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.7695 18.0914 -8.3447 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7074 18.9857 -9.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.7702 19.4803 -9.9659 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.6343 20.5306 -11.0443 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4617 21.3157 -10.7604 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.3185 22.6913 -11.2597 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4991 22.5675 -11.6939 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.0272 23.5974 -11.1076 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8086 24.2135 -11.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6418 25.2440 -11.7744 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3981 25.8473 -11.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2368 27.1494 -12.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3459 27.7647 -12.9303 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0907 28.9666 -13.4925 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9824 29.5077 -13.6066 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8970 28.8804 -12.9059 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9605 27.6990 -12.3345 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3166 25.3630 -11.0450 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5225 24.1598 -10.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6108 23.6864 -9.6157 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7913 23.6764 -10.2654 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1277 22.5619 -9.4473 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.9987 24.2946 -11.4130 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2067 24.5568 -12.0151 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.8778 23.2462 -12.2253 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4418 20.5987 -10.4502 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5251 19.3404 -9.9967 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.3112 18.6198 -9.5305 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2575 19.1515 -10.3756 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 27 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 22 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 19 2 0 0 0 0 + 13 18 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 22 20 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 9 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 1 0 0 0 0 + 26 7 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 1 1 0 0 0 + 28 3 1 0 0 0 0 + 30 29 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 33 0 0 1 0 0 0 0 0999 V2000 + 111.8017 23.0260 -15.1656 C 0 0 0 0 0 1 0 0 0 0 0 0 + 111.9829 24.2091 -14.4347 O 0 0 0 0 0 0 0 0 0 0 0 0 + 110.8792 24.4288 -13.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.8971 23.6568 -13.5155 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.8101 23.7646 -12.6739 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.9592 24.7736 -11.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0398 24.9119 -10.4704 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.6120 25.0855 -11.0764 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8574 23.9456 -10.8044 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5260 24.1146 -10.8332 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9969 25.1218 -11.3224 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6074 25.3209 -11.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9684 26.5472 -11.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6225 26.7997 -11.6543 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.1379 28.0172 -12.0959 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8983 28.9613 -12.7896 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0903 28.5533 -13.1055 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7002 27.4217 -12.5674 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8587 24.4408 -10.5830 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4614 23.2594 -10.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8240 22.4592 -9.4221 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7445 23.0912 -10.3243 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1662 21.6287 -10.4148 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.4562 22.8480 -9.9982 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5623 23.0949 -9.1738 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.2849 23.6843 -9.5804 N 0 0 0 0 0 2 0 0 0 0 0 0 + 110.0160 25.6756 -11.7315 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.9960 25.4731 -12.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 + 112.1526 26.0830 -12.4341 O 0 0 0 0 0 0 0 0 0 0 0 0 + 112.2417 26.7167 -11.1340 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 28 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 6 1 6 0 0 0 + 7 26 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 24 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 22 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 19 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 13 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 22 20 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 25 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 6 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 27 2 0 0 0 0 + 29 30 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 28 0 0 1 0 0 0 0 0999 V2000 + 113.5439 22.1568 -13.0319 C 0 0 0 0 0 1 0 0 0 0 0 0 + 111.9388 21.6020 -13.3020 O 0 0 0 0 0 0 0 0 0 0 0 0 + 111.2303 22.6350 -13.0571 C 0 0 1 0 0 3 0 0 0 0 0 0 + 111.7322 23.9550 -13.1934 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.1087 25.1258 -12.2089 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.8210 24.7197 -11.5462 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.3396 23.6662 -12.0830 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.0888 23.6089 -12.0515 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9200 23.7132 -12.2162 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1901 24.8593 -11.6998 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.8136 24.8126 -11.4048 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0186 25.6598 -11.8547 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7026 25.6636 -11.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8735 26.8404 -11.9339 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4270 27.8878 -12.6613 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6958 28.9612 -13.0684 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4654 29.1642 -12.6807 N 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8855 28.1202 -12.0388 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5419 26.9221 -11.6765 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2106 24.7544 -10.7397 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0860 23.7003 -10.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6815 22.8724 -9.4890 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3650 23.7793 -10.5430 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3130 23.1727 -9.7907 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.7545 26.1013 -11.8663 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3797 25.8253 -12.4853 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.5349 23.3280 -12.2286 N 0 0 0 0 0 0 0 0 0 0 0 0 + 110.1033 22.6503 -12.7377 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9545 24.7390 -11.7435 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 6 0 0 0 + 3 28 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 1 0 0 0 0 + 9 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 20 2 0 0 0 0 + 14 19 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 17 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 23 21 1 0 0 0 0 + 23 24 1 0 0 0 0 + 25 10 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 9 1 0 0 0 0 + 27 8 2 0 0 0 0 + 28 7 2 0 0 0 0 + 29 11 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 32 0 0 1 0 0 0 0 0999 V2000 + 110.6576 25.5606 -15.0136 C 0 0 0 0 0 1 0 0 0 0 0 0 + 110.5041 26.8378 -14.6513 O 0 0 0 0 0 0 0 0 0 0 0 0 + 109.4258 27.2372 -13.8958 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.9118 28.5388 -13.9896 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.7428 28.8310 -13.4291 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.0251 27.8339 -12.7635 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.4853 26.5210 -12.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7405 25.3170 -12.1979 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0878 24.5282 -12.4862 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.6012 23.9554 -10.8568 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.2572 24.2172 -10.8167 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.8312 25.2407 -11.4460 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5133 25.5674 -11.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0319 26.8321 -12.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7346 27.2289 -11.9102 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4191 28.3745 -12.5196 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3221 29.1361 -13.2619 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5508 28.6481 -13.2761 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9587 27.5596 -12.6703 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6183 24.8705 -10.6465 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0858 23.7061 -9.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3036 23.0803 -9.2045 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4052 23.4280 -10.0638 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7949 22.2213 -9.4046 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.1955 22.9248 -10.9213 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6022 22.9546 -12.3484 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.3895 23.9167 -12.6455 N 0 0 0 0 0 2 0 0 0 0 0 0 + 108.6622 26.2750 -13.2526 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.0662 25.8433 -11.9618 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 28 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 26 1 0 0 0 0 + 9 8 1 1 0 0 0 + 11 10 1 1 0 0 0 + 11 23 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 20 2 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 14 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 23 21 1 0 0 0 0 + 23 24 1 0 0 0 0 + 25 10 1 0 0 0 0 + 26 25 1 1 0 0 0 + 27 9 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 7 2 0 0 0 0 + 29 12 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 104.9383 24.9127 -11.2332 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6897 21.5920 -10.1301 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.4187 22.9283 -10.3705 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2386 23.9100 -10.2907 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.4214 23.5707 -9.8176 N 0 0 2 0 0 0 0 0 0 0 0 0 + 105.9355 24.8423 -9.0497 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0689 24.3839 -8.4096 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9506 24.1122 -9.2706 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5636 23.3865 -10.5926 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.6621 24.1696 -11.7735 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7512 24.7105 -12.3773 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8318 25.4090 -13.6697 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.1285 25.3654 -14.0755 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.1313 25.0018 -13.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.5184 25.3805 -13.8046 F 0 0 0 0 0 0 0 0 0 0 0 0 + 108.8106 24.2824 -12.5185 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3435 22.7474 -10.4309 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8084 24.8721 -11.0031 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5959 25.3338 -11.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1103 26.5579 -11.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8730 26.9963 -11.5958 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4834 28.2009 -12.1621 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2252 28.9411 -13.0487 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2931 28.4262 -13.2876 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7868 27.2759 -12.5367 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7622 24.5523 -10.6108 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0956 23.2234 -10.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2815 22.5828 -9.8126 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 18 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 27 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 18 1 6 0 0 0 + 4 5 1 0 0 0 0 + 5 17 1 6 0 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23.5285 -11.8744 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.4047 24.6706 -12.2382 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.4169 24.9240 -13.2664 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.3881 23.9388 -13.5085 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.2889 22.8128 -12.8296 C 0 0 2 0 0 3 0 0 0 0 0 0 + 111.0601 21.9566 -13.5176 F 0 0 0 0 0 0 0 0 0 0 0 0 + 109.0763 22.5595 -12.3938 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8087 23.8177 -11.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3823 24.9279 -11.2659 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1838 25.5752 -11.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1303 26.8291 -12.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2813 27.3219 -12.7254 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1644 28.4509 -13.3952 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0215 29.1310 -13.5622 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9964 28.6161 -12.9528 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9493 27.4684 -12.2895 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0172 25.1712 -10.8924 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0624 24.0316 -10.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0841 23.7169 -9.3311 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 17 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 6 0 0 0 + 14 16 1 0 0 0 0 + 16 10 1 0 0 0 0 + 17 9 2 0 0 0 0 + 17 5 1 0 0 0 0 + 18 4 2 0 0 0 0 + 19 18 1 0 0 0 0 + 19 26 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 2 0 0 0 0 + 25 20 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 3 1 0 0 0 0 + 27 28 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 29 0 0 1 0 0 0 0 0999 V2000 + 104.3440 22.1349 -9.9760 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.7822 23.3117 -10.4338 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4617 24.2726 -11.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7981 24.0939 -11.4080 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4426 25.0267 -12.4121 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1201 25.0887 -12.9334 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.0460 24.6134 -12.9432 N 0 0 0 0 0 2 0 0 0 0 0 0 + 108.0778 23.9260 -11.0101 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.9098 22.7942 -11.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.4566 21.6633 -11.9617 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.3114 20.7875 -12.3766 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.7713 21.4107 -12.7587 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.1819 22.2258 -11.8782 C 0 0 1 0 0 3 0 0 0 0 0 0 + 112.8416 22.9007 -12.0164 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 110.2895 22.9314 -11.1335 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5271 23.1778 -11.1859 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8021 25.2309 -11.7304 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4969 25.4233 -11.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8453 26.6575 -11.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5512 27.5597 -12.7661 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9408 28.7236 -13.2042 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8199 29.1493 -12.8623 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0752 28.2424 -12.0503 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5443 26.9923 -11.6141 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8318 24.6141 -10.6536 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4986 23.4222 -10.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9121 22.6349 -9.4821 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 26 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 16 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 9 15 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 6 0 0 0 + 13 15 1 0 0 0 0 + 16 8 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 3 2 0 0 0 0 + 18 25 2 0 0 0 0 + 19 24 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 22 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 30 0 0 1 0 0 0 0 0999 V2000 + 102.9567 21.9072 -9.8061 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.7323 23.2656 -10.1564 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8029 23.9866 -10.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0815 23.5269 -10.5054 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3016 22.1804 -9.8545 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3201 22.0380 -8.7471 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2587 22.9496 -9.0062 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4415 23.7837 -10.2542 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.2269 23.1082 -11.2986 C 0 0 1 0 0 3 0 0 0 0 0 0 + 109.3275 22.5213 -11.1593 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.7118 21.2771 -11.8877 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.9480 21.8115 -12.7873 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.1270 22.8922 -13.0122 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.6557 22.9327 -14.8800 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6508 22.2575 -12.2661 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1020 24.3565 -10.8034 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5655 25.0716 -11.3552 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2875 25.5536 -11.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0147 26.8447 -12.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7184 27.3545 -12.0074 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5638 28.5199 -12.5860 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5634 29.1461 -13.3847 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6856 28.5899 -13.2888 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9844 27.4764 -12.6891 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2785 24.9482 -10.7550 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5410 23.7513 -10.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6729 23.2480 -9.3447 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 26 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 16 1 6 0 0 0 + 8 7 1 0 0 0 0 + 9 15 1 1 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 6 0 0 0 + 13 12 1 0 0 0 0 + 13 15 1 0 0 0 0 + 16 4 1 0 0 0 0 + 17 3 2 0 0 0 0 + 18 17 1 0 0 0 0 + 18 25 2 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 23 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 19 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 104.4263 25.5879 -11.6809 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8195 22.0154 -9.1489 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.6182 23.2369 -9.8454 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6616 23.9034 -10.4424 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.9742 23.4651 -10.2605 N 0 0 1 0 0 0 0 0 0 0 0 0 + 105.2719 22.1455 -10.7708 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7509 22.1514 -12.1149 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6412 23.0584 -12.5609 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3569 24.3948 -11.9331 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.2640 25.4447 -12.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.5805 25.2388 -12.3836 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.4241 25.9746 -13.2817 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.9562 27.0641 -13.9145 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.7110 27.5113 -13.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2264 29.3208 -14.0909 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 106.9096 26.6508 -12.9975 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.0448 24.4397 -10.5138 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4618 25.0193 -11.0513 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2038 25.5028 -11.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9621 26.7497 -11.9619 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9990 27.3502 -12.5770 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7220 28.5067 -13.2320 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5583 29.1048 -13.2876 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5891 28.4234 -12.6301 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7310 27.2368 -12.0266 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1356 24.9738 -10.6134 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3620 23.7568 -9.7996 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4426 23.3510 -9.1031 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 18 1 0 0 0 0 + 3 27 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 18 1 1 0 0 0 + 4 5 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 6 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 1 0 0 0 + 9 17 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 16 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 10 2 0 0 0 0 + 17 5 1 0 0 0 0 + 19 18 1 0 0 0 0 + 19 26 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 2 0 0 0 0 + 25 20 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 31 0 0 1 0 0 0 0 0999 V2000 + 113.3703 23.0044 -14.5033 C 0 0 0 0 0 1 0 0 0 0 0 0 + 112.6965 24.0479 -14.5324 O 0 0 0 0 0 0 0 0 0 0 0 0 + 111.3961 23.6780 -14.1611 C 0 0 1 0 0 3 0 0 0 0 0 0 + 111.0016 22.6537 -13.4655 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.7662 22.5339 -12.6877 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.1436 23.6689 -12.6054 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.1115 23.5522 -11.8187 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.1237 23.3628 -11.4582 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3472 24.7281 -10.5475 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9772 24.6128 -10.8418 C 0 0 2 0 0 0 0 0 0 0 0 0 + 104.2725 25.5296 -11.5846 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9575 25.4347 -11.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1905 26.6363 -11.8965 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8327 26.5820 -11.6855 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.1991 27.7805 -11.9924 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8016 28.8750 -12.7002 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9537 28.7086 -13.0651 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7277 27.6775 -12.5346 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3933 24.3568 -10.8850 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2036 23.2934 -10.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5876 22.3131 -9.9622 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3771 23.3687 -10.5118 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0640 22.2382 -9.9030 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.0395 25.8552 -10.7735 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.8758 24.2557 -9.2369 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.4390 23.2439 -10.2999 N 0 0 0 0 0 2 0 0 0 0 0 0 + 109.4465 24.5909 -13.4678 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.6805 24.7409 -14.1801 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8216 24.1201 -12.0186 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 1 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 7 8 1 6 0 0 0 + 7 26 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 29 1 6 0 0 0 + 10 9 1 0 0 0 0 + 10 22 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 19 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 13 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 22 20 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 9 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 6 1 0 0 0 0 + 28 3 1 0 0 0 0 + 28 27 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 27 0 0 1 0 0 0 0 0999 V2000 + 112.1524 21.8471 -14.3866 C 0 0 0 0 0 1 0 0 0 0 0 0 + 112.1267 23.1448 -14.1796 O 0 0 0 0 0 0 0 0 0 0 0 0 + 110.9223 23.5885 -13.6131 C 0 0 1 0 0 3 0 0 0 0 0 0 + 110.9655 24.4717 -12.9668 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.9947 24.8220 -11.5990 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.9278 24.3380 -11.6596 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.8987 23.8072 -11.3758 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5398 24.5746 -11.8194 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7413 23.7796 -11.0327 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4381 24.1655 -11.0175 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9921 25.1633 -11.5810 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6672 25.5112 -11.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1087 26.7863 -11.9974 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8627 27.1507 -11.7556 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4686 28.2873 -12.2982 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2642 29.0947 -13.1137 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4185 28.6432 -13.2383 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9260 27.5522 -12.7194 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8525 24.7793 -10.6923 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3272 23.6263 -10.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5822 22.9562 -9.4128 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5973 23.4102 -10.2059 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9890 22.2632 -9.5698 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.1510 22.3859 -10.9499 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8466 21.5951 -12.0062 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5976 21.7178 -11.6394 N 0 0 0 0 0 1 0 0 0 0 0 0 + 109.1350 24.5627 -11.8950 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.2569 23.9741 -13.3357 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.5539 24.6155 -11.5968 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 6 0 0 0 + 3 28 1 0 0 0 0 + 3 4 1 0 0 0 0 + 6 7 3 0 0 0 0 + 8 29 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 24 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 19 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 13 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 22 20 1 0 0 0 0 + 22 23 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 24 1 0 0 0 0 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25.3159 -11.4278 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5959 25.4522 -11.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9533 26.6520 -11.8397 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5962 26.8978 -11.6603 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.1122 28.1226 -12.1333 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8694 29.0467 -12.8877 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0619 28.6597 -13.1394 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6649 27.5308 -12.6247 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8853 24.5856 -10.5526 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5677 23.4200 -9.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0140 22.6413 -9.2684 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 26 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 16 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 9 1 6 0 0 0 + 8 7 1 0 0 0 0 + 9 15 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 2 0 0 0 0 + 16 8 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 3 2 0 0 0 0 + 18 25 2 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 21 1 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-11.5918 C 0 0 1 0 0 0 0 0 0 0 0 0 + 103.6448 24.9264 -11.2550 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3911 25.4066 -11.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0559 26.6687 -11.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7926 27.1410 -11.9107 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6204 28.3505 -12.4908 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6012 29.0244 -13.1276 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7707 28.4333 -13.1019 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0426 27.2787 -12.5540 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4159 24.7960 -10.5285 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7485 23.5297 -9.8102 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9232 22.9547 -9.1406 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 26 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 4 1 0 0 0 0 + 6 5 1 6 0 0 0 + 8 16 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 14 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 9 2 0 0 0 0 + 16 7 1 6 0 0 0 + 16 6 1 0 0 0 0 + 16 4 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 3 2 0 0 0 0 + 18 25 2 0 0 0 0 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109.4184 23.3766 -13.4742 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.2011 23.8850 -11.6204 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.2409 25.6901 -11.4076 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8969 25.4639 -11.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0621 26.6293 -11.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6267 27.7336 -12.4138 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7779 28.7252 -12.9284 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6155 28.8864 -12.6456 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0406 27.7685 -11.9347 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7412 26.6122 -11.6065 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3941 24.3674 -10.8169 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2706 23.2797 -10.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8491 22.2743 -9.9109 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 26 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 1 0 0 0 0 + 8 9 1 6 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 12 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 9 2 0 0 0 0 + 16 8 1 0 0 0 0 + 16 4 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 3 2 0 0 0 0 + 18 25 2 0 0 0 0 + 19 24 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 22 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 29 0 0 0 0 0 0 0 0999 V2000 + 103.2666 21.7948 -9.4310 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.0187 23.1375 -9.9442 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9457 23.8478 -10.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2588 23.4522 -10.6302 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8289 22.3147 -10.1924 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0839 23.5167 -9.3046 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.6160 22.6279 -11.2451 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6390 23.8104 -11.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.6158 24.5330 -12.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.6024 25.7106 -12.4764 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.3031 26.2502 -13.6699 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.3277 25.5672 -14.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 + 111.3811 26.3639 -15.2333 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 110.3578 24.2010 -13.8585 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.3995 23.6669 -13.0980 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2194 24.2654 -11.4089 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6466 24.9285 -11.3398 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3874 25.4167 -11.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0578 26.6971 -11.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7831 27.1834 -11.9146 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6632 28.4384 -12.4609 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6645 29.1153 -13.1391 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7417 28.3777 -13.2896 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0563 27.2860 -12.6804 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4040 24.8080 -10.5814 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7265 23.5584 -9.8183 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9049 23.0276 -9.0848 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 26 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 14 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 9 2 0 0 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-13.3749 C 0 0 2 0 0 3 0 0 0 0 0 0 + 113.5107 23.3821 -13.5813 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 110.5920 23.9668 -13.7172 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.5207 24.0329 -12.5164 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7530 23.3233 -11.7501 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0011 25.5076 -11.8607 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7044 25.6473 -11.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9363 26.8370 -12.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6104 27.0449 -11.6874 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.0369 28.2582 -12.0807 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6754 29.2275 -12.7967 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8675 28.9065 -13.2165 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5482 27.7991 -12.7882 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1159 24.7834 -10.7386 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9046 23.7032 -10.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3512 22.9395 -9.5136 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 0 0 0 0 + 3 27 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 17 1 0 0 0 0 + 9 17 1 1 0 0 0 + 10 16 1 6 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 1 1 0 0 0 + 13 12 1 0 0 0 0 + 15 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 4 2 0 0 0 0 + 19 26 2 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 20 2 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 30 0 0 1 0 0 0 0 0999 V2000 + 105.3223 24.6384 -11.5452 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9331 22.4457 -9.2955 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.5217 23.4380 -10.1023 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3859 24.1124 -10.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6485 23.6375 -11.1247 N 0 0 0 0 0 4 0 0 0 0 0 0 + 105.9028 22.1608 -11.1783 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6217 21.4637 -12.1210 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6470 21.8750 -11.8067 N 0 0 0 0 0 1 0 0 0 0 0 0 + 107.7590 23.6554 -11.3396 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.8283 24.1570 -11.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.9694 24.0918 -12.3593 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.9649 24.3586 -13.7390 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.0087 23.9651 -13.3040 C 0 0 1 0 0 3 0 0 0 0 0 0 + 112.8551 23.6396 -13.9032 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 110.9963 24.8698 -12.1749 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.8866 24.7352 -11.5806 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4023 24.2916 -11.9554 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9375 25.0952 -11.6091 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6200 25.4992 -11.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0803 26.7646 -12.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8314 27.2361 -11.6764 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4276 28.3469 -12.2492 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2428 29.0806 -13.1566 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3613 28.5822 -13.3291 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8970 27.4893 -12.7701 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7940 24.8371 -10.6220 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2520 23.6912 -9.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4855 23.1315 -9.2221 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 0 0 0 0 + 3 27 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 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0 2 0 0 0 0 0 0 + 108.8745 24.7294 -11.9498 C 0 0 0 0 0 1 0 0 0 0 0 0 + 110.0399 24.8213 -12.0302 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.0799 24.6005 -11.7704 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.9720 24.5150 -11.4545 C 0 0 0 0 0 1 0 0 0 0 0 0 + 112.0318 23.5431 -12.3355 C 0 0 0 0 0 2 0 0 0 0 0 0 + 113.3686 22.9794 -12.0780 N 0 0 0 0 0 1 0 0 0 0 0 0 + 109.7413 25.4073 -10.8590 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.8061 24.9774 -10.9934 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5702 24.2120 -12.6679 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.1507 24.9589 -11.5819 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9394 25.3626 -11.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3752 26.5890 -11.8704 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1290 27.4296 -12.5922 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5434 28.4819 -13.2055 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3635 28.8852 -12.9257 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6245 28.0592 -12.1946 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0492 26.8944 -11.6871 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1408 24.6153 -10.4879 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6594 23.4723 -9.8394 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9574 22.8473 -9.1722 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3 28 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 19 1 6 0 0 0 + 4 3 1 0 0 0 0 + 5 1 1 1 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 18 1 0 0 0 0 + 10 17 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 16 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 12 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 5 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 27 2 0 0 0 0 + 21 26 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 24 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 2 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 32 0 0 1 0 0 0 0 0999 V2000 + 105.3851 23.8376 -10.7768 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7102 22.5740 -9.3846 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.3611 23.5957 -10.1835 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2725 24.4250 -10.8863 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.5824 24.0402 -11.3601 N 0 0 1 0 0 4 0 0 0 0 0 0 + 106.5287 24.8746 -12.2607 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1817 24.4929 -12.5498 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.2463 23.9211 -11.4484 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7056 22.9145 -11.1461 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.4394 21.8549 -10.4260 C 0 0 2 0 0 3 0 0 0 0 0 0 + 109.7767 21.6013 -10.8043 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.4841 20.7518 -9.9915 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.0049 20.3284 -8.8331 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.7358 19.3813 -7.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 111.3237 18.5590 -7.4703 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.7922 20.7439 -8.4207 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9044 20.9967 -9.6559 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2432 23.0493 -10.5730 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9061 25.2658 -11.7989 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6211 25.6848 -11.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3061 27.0191 -12.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2065 27.7286 -13.0154 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8314 28.8595 -13.5000 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6436 29.2805 -13.4350 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7561 28.5648 -12.5969 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0313 27.4032 -12.1313 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6922 25.0333 -10.9641 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0502 23.8741 -10.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2339 23.2182 -9.6220 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3 2 1 0 0 0 0 + 4 19 1 6 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 1 1 1 0 0 0 + 5 18 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 18 1 1 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 6 0 0 0 + 10 17 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 16 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 3 0 0 0 0 + 17 16 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 27 2 0 0 0 0 + 21 26 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 24 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 2 0 0 0 0 + 27 28 1 0 0 0 0 + 28 3 1 0 0 0 0 + 28 29 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 29 0 0 1 0 0 0 0 0999 V2000 + 107.4366 20.8499 -8.5164 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.4210 21.0628 -8.8766 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7548 19.9157 -10.0740 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.1620 18.8764 -9.2089 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.0071 18.0909 -9.5492 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.2089 16.8433 -9.0220 F 0 0 0 0 0 0 0 0 0 0 0 0 + 108.6033 18.6827 -10.3146 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.3811 19.8058 -10.9963 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.3675 20.9066 -9.9786 F 0 0 0 0 0 15 0 0 0 0 0 0 + 107.5103 20.5787 -10.6107 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.1329 21.8562 -11.1925 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9090 22.5477 -10.7707 C 0 0 0 0 0 15 0 0 0 0 0 0 + 105.4111 23.6384 -11.2349 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0906 24.1435 -10.9602 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.6846 25.1156 -11.6681 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4573 25.5708 -11.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0652 26.7757 -12.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7671 27.3031 -11.9767 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6468 28.5707 -12.5890 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4282 29.0367 -13.4885 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6034 28.3912 -13.7232 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9839 27.3593 -13.0187 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4665 25.0447 -10.6225 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.8329 23.9114 -9.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0579 23.5217 -8.9819 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0610 23.4717 -10.0320 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5748 22.5988 -9.0485 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.2227 24.2617 -12.1238 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5057 23.8231 -12.3825 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6340 22.3058 -12.2079 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0852 23.2738 -10.8375 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 1 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 1 0 0 0 + 7 5 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 7 1 0 0 0 0 + 10 11 1 6 0 0 0 + 10 3 1 0 0 0 0 + 13 31 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 23 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 17 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 2 0 0 0 0 + 26 24 1 0 0 0 0 + 26 27 1 0 0 0 0 + 28 13 1 0 0 0 0 + 29 30 1 0 0 0 0 + 29 28 1 0 0 0 0 + 30 11 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 34 0 0 1 0 0 0 0 0999 V2000 + 103.6452 19.9850 -9.4642 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.9777 20.6929 -10.9780 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1092 20.1299 -11.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3634 18.7752 -11.2911 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5071 18.2544 -11.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.9013 17.0709 -11.1149 F 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3794 18.9857 -11.8456 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.2800 20.3956 -11.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.2041 21.2556 -12.1436 F 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1696 20.9556 -11.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9614 22.4261 -11.6507 C 0 0 1 0 0 0 0 0 0 0 0 0 + 106.2250 23.2855 -10.1890 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7561 24.5878 -10.3753 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3516 24.9242 -10.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7988 25.5324 -11.2004 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3984 25.8249 -11.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0300 26.8862 -12.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7151 27.3694 -12.1436 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6505 28.4311 -13.0039 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6288 28.9627 -13.7195 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6949 28.2323 -13.8463 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9646 27.2303 -13.1590 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5100 25.4206 -10.3217 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0491 24.5231 -9.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3211 24.2003 -8.4345 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3205 24.2407 -9.4488 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9543 23.8933 -8.2429 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.5429 25.2233 -11.2661 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3070 24.3795 -12.7666 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7299 23.0765 -12.5502 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3801 23.4069 -11.4685 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 5 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 3 2 0 0 0 0 + 11 10 1 0 0 0 0 + 11 31 1 6 0 0 0 + 11 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 26 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 16 23 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 17 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 2 0 0 0 0 + 26 24 1 0 0 0 0 + 26 27 1 0 0 0 0 + 28 13 1 0 0 0 0 + 29 30 1 0 0 0 0 + 29 28 1 0 0 0 0 + 30 11 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 29 0 0 0 0 0 0 0 0999 V2000 + 109.2581 25.1083 -8.9101 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.8818 23.7245 -9.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.9811 23.4232 -9.2705 C 0 0 0 0 0 3 0 0 0 0 0 0 + 111.3682 22.1535 -9.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 + 112.5857 22.0377 -8.5014 F 0 0 0 0 0 0 0 0 0 0 0 0 + 110.4994 20.9152 -9.6860 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.4840 21.2867 -10.6237 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.2552 22.6857 -10.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.2234 23.2510 -11.6410 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0341 23.8165 -10.8666 C 0 0 0 0 0 15 0 0 0 0 0 0 + 106.0713 24.2805 -11.7186 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7181 24.4559 -11.1561 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0115 25.3308 -11.8399 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7663 25.5874 -11.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0783 26.7877 -11.9986 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7526 27.0554 -11.6663 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2079 28.2328 -12.1644 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8948 29.1075 -12.9720 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0843 28.6780 -13.4349 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7260 27.6251 -12.8889 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0932 24.7822 -10.5891 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8139 23.6617 -9.9731 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2325 22.9502 -9.2293 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1296 23.5752 -10.2773 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8189 22.4189 -9.7781 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.4616 24.8476 -12.9463 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5102 24.1635 -13.4558 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.3044 23.2488 -12.7761 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8110 24.3942 -11.0085 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 6 4 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 8 2 2 0 0 0 0 + 9 8 1 0 0 0 0 + 11 29 1 0 0 0 0 + 12 24 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 21 2 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 15 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 24 22 1 0 0 0 0 + 24 25 1 0 0 0 0 + 26 11 1 0 0 0 0 + 27 26 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 9 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 104.3802 21.2185 -8.7171 O 0 0 0 0 0 1 0 0 0 0 0 0 + 103.3059 21.5092 -9.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2072 20.7625 -8.8750 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9831 22.7152 -9.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0232 23.5907 -10.1395 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7561 24.6726 -11.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4667 25.1688 -11.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2003 26.4613 -11.8687 C 0 0 1 0 0 3 0 0 0 0 0 0 + 100.9571 27.0180 -11.8865 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8781 28.2032 -12.5130 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8918 28.8061 -13.1337 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0903 28.2360 -13.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1745 28.9813 -13.4293 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5529 28.6592 -13.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0036 27.4545 -12.9847 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.3126 27.0620 -13.2344 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.2429 28.0344 -13.6622 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.7979 29.2746 -14.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.7252 30.1481 -14.8814 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.3055 31.2631 -15.4955 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.2482 32.0761 -16.0835 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.5938 31.5748 -16.2935 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.9060 30.5152 -15.8183 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.0738 29.7936 -15.0686 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4630 29.5222 -14.0157 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2643 27.0676 -12.4008 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4561 24.3771 -10.6173 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6984 23.1460 -10.0051 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 3 2 0 0 0 0 + 2 1 1 0 0 0 0 + 4 2 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 7 27 1 0 0 0 0 + 8 7 1 1 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 26 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 25 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 19 1 0 0 0 0 + 25 14 2 0 0 0 0 + 26 8 1 0 0 0 0 + 27 28 2 0 0 0 0 + 28 4 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 0 0 0 0 0 0999 V2000 + 102.0438 20.6875 -9.0363 N 0 0 0 0 0 1 0 0 0 0 0 0 + 103.1584 21.4246 -9.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2330 20.9207 -9.3621 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8985 22.6746 -10.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9686 23.4746 -10.4327 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7140 24.6439 -11.1914 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4400 25.2454 -11.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2319 26.5835 -11.9391 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0166 27.1362 -12.0486 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9893 28.3731 -12.6274 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0467 28.9891 -13.1507 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2072 28.3495 -13.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3278 29.0400 -13.4516 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6682 28.6506 -13.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0949 27.4102 -12.9627 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.3456 26.9280 -13.3527 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.3342 27.9264 -13.6927 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.9649 29.1818 -14.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.8824 30.0487 -14.8573 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.1619 29.6309 -15.2018 C 0 0 0 0 0 3 0 0 0 0 0 0 + 111.0537 30.4239 -15.7839 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.7926 31.7620 -15.8767 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.4990 32.2246 -15.6535 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.5885 31.3832 -15.0567 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.6087 29.5132 -13.9924 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3358 27.1625 -12.4052 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4459 24.4524 -10.7580 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6286 23.1964 -10.1843 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 3 2 0 0 0 0 + 2 1 1 0 0 0 0 + 4 2 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 7 27 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 26 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 25 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 19 1 0 0 0 0 + 25 14 2 0 0 0 0 + 26 8 1 0 0 0 0 + 27 28 2 0 0 0 0 + 28 4 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 31 0 0 1 0 0 0 0 0999 V2000 + 100.9390 20.7378 -8.9069 N 0 0 0 0 0 1 0 0 0 0 0 0 + 100.1613 21.8337 -9.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.0688 21.9511 -8.5367 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6236 23.0095 -9.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9065 24.1750 -10.0813 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4813 25.2272 -10.8343 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7567 25.2071 -11.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3847 26.3622 -11.9242 C 0 0 2 0 0 3 0 0 0 0 0 0 + 101.8173 27.4819 -12.2851 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5654 28.4026 -12.8054 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8700 28.2752 -12.8694 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4240 27.2304 -12.6455 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8540 26.8647 -12.8132 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8301 27.6538 -13.3731 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.5580 29.1136 -13.5354 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7227 29.8319 -13.8522 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.5827 31.2300 -14.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.4239 32.1655 -14.5577 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.1567 33.1913 -15.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6998 33.9840 -15.4822 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9176 32.6650 -14.7783 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2192 31.6084 -14.3613 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.8480 29.2825 -14.4365 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.8565 27.9036 -14.7641 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.7629 27.1431 -14.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7743 25.8169 -14.6707 F 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6929 26.1385 -12.1963 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4735 24.0058 -10.9637 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9167 22.9672 -10.3302 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 2 0 0 0 0 + 4 2 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 28 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 6 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 27 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 6 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 6 0 0 0 + 16 15 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 3 0 0 0 0 + 21 22 2 0 0 0 0 + 22 17 1 0 0 0 0 + 23 16 1 0 0 0 0 + 24 23 1 0 0 0 0 + 24 25 2 0 0 0 0 + 25 14 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 8 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 4 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 30 0 0 0 0 0 0 0 0999 V2000 + 109.1898 30.1145 -14.0930 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.0475 29.5411 -14.0879 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1715 30.1826 -14.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7238 31.0643 -15.7417 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9321 31.3450 -16.8606 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7606 31.1679 -16.5849 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.0751 30.5458 -15.4135 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.7919 30.0180 -14.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2805 28.9018 -13.8424 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0232 28.4377 -13.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9994 29.0861 -13.5838 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8282 28.6351 -13.1383 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.7015 27.4544 -12.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5262 27.0923 -11.9654 F 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8875 26.8055 -12.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9207 25.5687 -11.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1887 24.8522 -11.2193 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2695 23.7125 -10.5202 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1752 23.0522 -10.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3938 21.7925 -9.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4690 20.9768 -9.3856 N 0 0 0 0 0 1 0 0 0 0 0 0 + 104.5464 21.3673 -9.1780 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9571 23.5965 -10.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7174 22.9515 -10.0115 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.8850 23.7778 -9.1315 C 0 0 0 0 0 1 0 0 0 0 0 0 + 99.8234 22.6995 -11.1171 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.8538 24.8441 -11.0278 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9987 27.2409 -12.7788 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 8 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 28 2 0 0 0 0 + 11 10 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 15 2 0 0 0 0 + 13 14 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 27 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 22 2 0 0 0 0 + 23 19 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 0 0 0 0 + 26 24 1 0 0 0 0 + 27 23 2 0 0 0 0 + 28 15 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 30 0 0 0 0 0 0 0 0999 V2000 + 109.8829 29.9960 -13.0076 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.5650 29.6480 -13.0143 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.9599 30.1526 -14.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.5963 31.1291 -14.8750 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.9992 31.5876 -16.0187 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.7068 31.1547 -16.3021 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9223 30.4830 -15.3021 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5563 29.9145 -14.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9508 29.0270 -13.3868 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6187 28.5449 -13.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6957 29.3315 -13.7762 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4008 29.0338 -13.4190 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0506 27.8962 -12.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4760 27.8960 -12.2032 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1465 27.1097 -12.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1176 25.9075 -11.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1699 25.1791 -10.8845 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1981 23.9298 -10.2576 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0183 23.2932 -10.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9305 22.0027 -9.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0797 21.5230 -9.0119 N 0 0 0 0 0 1 0 0 0 0 0 0 + 101.8758 21.4745 -9.2813 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8867 23.9662 -10.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5429 23.3424 -10.5686 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.1254 23.1408 -12.0621 C 0 0 0 0 0 1 0 0 0 0 0 0 + 99.5641 24.1138 -9.8563 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.9996 25.1925 -11.2876 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.3712 27.3993 -12.6860 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 3 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 28 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 15 2 0 0 0 0 + 13 14 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 27 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 22 2 0 0 0 0 + 20 21 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 19 2 0 0 0 0 + 24 26 1 0 0 0 0 + 25 24 1 0 0 0 0 + 27 23 1 0 0 0 0 + 28 15 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 29 0 0 0 0 0 0 0 0999 V2000 + 109.7573 28.8204 -13.2213 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.3611 28.8334 -12.9855 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7423 29.6482 -13.8556 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.4868 30.5447 -14.6938 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.8838 31.3519 -15.6130 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5812 30.9728 -15.9988 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.7635 30.3267 -14.9764 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3744 29.5729 -14.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6595 28.6953 -13.1487 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.2759 28.3318 -13.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4255 29.2598 -13.5432 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0996 29.0270 -13.2829 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6052 27.9327 -12.6218 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6053 27.0035 -12.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2684 25.7647 -11.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9485 25.5291 -11.1723 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6294 24.3536 -10.5037 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6619 23.4576 -10.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2218 22.2897 -9.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1264 22.1981 -8.8651 O 0 0 0 0 0 1 0 0 0 0 0 0 + 102.1416 21.3927 -9.0198 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9693 23.7077 -10.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1003 22.7658 -10.1281 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5721 22.1297 -11.5076 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.1525 23.2894 -9.3976 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.2238 24.8407 -11.2799 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8873 27.1919 -12.5891 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 3 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 27 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 26 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 21 2 0 0 0 0 + 19 20 1 0 0 0 0 + 22 18 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 25 1 0 0 0 0 + 24 23 1 0 0 0 0 + 26 22 1 0 0 0 0 + 27 14 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 30 0 0 0 0 0 0 0 0999 V2000 + 107.6238 31.2645 -15.4703 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.3400 30.5446 -15.1007 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7644 29.4555 -14.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0556 28.9407 -14.5424 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.3231 27.6458 -14.2371 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.3529 26.8594 -13.6904 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1331 27.4316 -13.3257 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.7693 28.6719 -13.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4437 29.1422 -13.6846 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2649 28.4680 -13.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0851 29.0782 -13.3658 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0192 28.4935 -12.7935 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0766 27.3286 -12.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9771 26.8532 -11.4763 F 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3102 26.7453 -11.9879 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5644 25.4852 -11.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6027 24.8446 -10.5411 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8544 23.5617 -9.9889 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1387 23.0567 -9.9463 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2636 21.8132 -9.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3464 21.0687 -8.9676 O 0 0 0 0 0 1 0 0 0 0 0 0 + 104.4745 21.3753 -9.0102 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1744 23.7807 -10.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5966 23.3959 -10.3412 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.0611 22.8808 -11.8095 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.4534 24.3665 -9.8562 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.8347 24.9194 -11.2434 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3694 27.3050 -12.5817 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 8 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 28 2 0 0 0 0 + 11 10 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 15 2 0 0 0 0 + 13 14 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 27 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 22 2 0 0 0 0 + 20 21 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 19 2 0 0 0 0 + 24 26 1 0 0 0 0 + 25 24 1 0 0 0 0 + 27 23 1 0 0 0 0 + 28 15 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 106.4929 23.1777 -13.8856 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4440 24.0261 -13.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2684 24.9754 -13.2325 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6647 25.4939 -12.2263 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.3056 26.0552 -12.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2937 25.5814 -11.4308 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1095 26.2805 -11.4000 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9503 27.5232 -12.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8249 28.1344 -11.9449 O 0 0 0 0 0 1 0 0 0 0 0 0 + 101.8965 27.9436 -12.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8299 29.1866 -13.4287 O 0 0 0 0 0 1 0 0 0 0 0 0 + 102.9981 27.2263 -12.9538 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.3221 23.9990 -12.1113 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.6262 23.6444 -12.3968 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.3454 23.1410 -11.0497 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.9487 23.5966 -9.8759 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.0978 24.3783 -9.9563 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9894 24.3413 -10.8458 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 10 8 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 10 1 0 0 0 0 + 12 5 2 0 0 0 0 + 13 2 1 6 0 0 0 + 13 18 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + 106.3285 26.6944 -13.0759 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8277 27.7795 -13.2257 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5189 28.1196 -13.0818 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5416 27.3204 -12.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7705 26.1099 -11.9077 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7672 25.3629 -11.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1055 24.0813 -10.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1388 23.3149 -10.0217 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4489 22.0520 -9.4606 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7360 21.6493 -9.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9694 20.4546 -8.8264 O 0 0 0 0 0 1 0 0 0 0 0 0 + 104.7382 22.3808 -10.0206 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.3811 23.5474 -10.7168 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4709 25.8201 -11.3549 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2067 27.0278 -11.9593 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0544 27.6294 -12.1647 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1741 28.8007 -12.7349 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5021 28.8902 -13.0506 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1942 27.7957 -12.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7013 28.9188 -13.6460 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.8950 28.7086 -14.3016 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.0219 29.0796 -13.5586 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 19 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 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0 3 0 0 0 0 0 0 + 101.7338 25.2263 -10.9845 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3389 26.4129 -11.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0944 26.9849 -11.7610 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0905 28.1332 -12.4120 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3494 28.2743 -12.7547 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2083 27.2258 -12.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8696 29.0602 -14.2202 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1900 29.8013 -15.3102 C 0 0 0 0 0 15 0 0 0 0 0 0 + 106.2227 29.8474 -15.1805 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 18 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 13 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 7 2 0 0 0 0 + 12 11 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 14 1 0 0 0 0 + 21 19 3 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 23 0 0 0 0 0 0 0 0999 V2000 + 104.4234 29.4573 -14.0863 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1550 28.5739 -13.6843 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.8163 27.4829 -12.9519 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6057 27.0580 -12.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5666 25.8305 -11.8315 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.4428 25.2840 -11.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5096 24.0000 -10.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3483 23.3552 -10.1145 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3899 22.0732 -9.5680 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5484 21.5058 -9.2183 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7565 22.1505 -9.5796 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9349 21.4430 -9.6290 O 0 0 0 0 0 1 0 0 0 0 0 0 + 103.7204 23.3232 -10.4000 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2283 25.9395 -11.4448 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2235 27.1702 -12.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1585 27.9405 -12.4005 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5250 29.0668 -12.9836 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8279 28.8813 -13.2623 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3494 27.7273 -12.6247 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6221 28.5940 -13.9151 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.3234 29.6582 -14.4093 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.3528 29.2469 -14.7767 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 13 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 11 1 0 0 0 0 + 14 6 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 4 2 0 0 0 0 + 19 15 1 0 0 0 0 + 22 21 1 0 0 0 0 + 22 20 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 28 0 0 0 0 0 0 0 0999 V2000 + 106.1499 25.2284 -12.6977 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0903 26.4002 -12.9698 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9884 27.2056 -12.9529 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7375 26.8805 -12.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5281 25.7468 -11.7115 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2819 25.4174 -11.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1090 24.1815 -10.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1537 23.3654 -10.0603 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9528 22.1520 -9.3808 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6761 21.7688 -9.0265 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.6125 22.7018 -9.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.4732 22.3574 -8.5480 O 0 0 0 0 0 1 0 0 0 0 0 0 + 100.7945 23.8696 -9.8484 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2017 26.2745 -11.4557 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4069 27.4101 -12.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5694 28.3530 -12.5455 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0829 29.2778 -13.3303 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3522 28.8438 -13.5068 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6389 27.7036 -12.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3344 27.0808 -13.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.5459 26.4853 -13.4809 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.6529 27.1798 -13.9313 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.5242 28.4635 -14.4451 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.2895 28.9625 -14.4434 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.1833 28.3998 -13.8661 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 13 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 11 2 0 0 0 0 + 14 6 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 4 2 0 0 0 0 + 19 15 1 0 0 0 0 + 20 2 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 24 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 20 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 25 0 0 0 0 0 0 0 0999 V2000 + 103.6011 29.7026 -14.1134 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5711 28.9786 -13.9241 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.6304 27.7717 -13.2686 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6357 27.0623 -12.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0436 25.8607 -12.0422 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2022 25.0542 -11.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7655 23.8233 -10.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0623 23.3805 -10.9869 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.6364 22.2608 -10.3865 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.9110 21.4394 -9.5431 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5469 21.6736 -9.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5878 20.9842 -8.8539 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3650 21.6046 -9.0490 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6116 22.7794 -9.6366 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9654 22.8640 -10.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9124 25.4719 -11.1378 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4555 26.5917 -11.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2037 27.1315 -11.8713 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1571 28.2672 -12.5357 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4079 28.4610 -12.9062 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2813 27.4306 -12.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9229 29.3111 -14.4738 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2132 30.2814 -15.3644 C 0 0 0 0 0 15 0 0 0 0 0 0 + 106.3007 29.9767 -15.5405 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 21 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 16 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 15 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 15 11 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 17 1 0 0 0 0 + 24 22 3 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 28 0 0 0 0 0 0 0 0999 V2000 + 106.0666 24.8332 -12.5100 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1187 25.9780 -12.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0955 26.8991 -12.8339 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8027 26.6783 -12.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4806 25.5944 -11.6447 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1933 25.3648 -11.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8998 24.1562 -10.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5500 23.9552 -9.8398 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2159 22.8094 -9.1826 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2073 21.8438 -8.9669 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9507 20.6639 -8.2603 O 0 0 0 0 0 1 0 0 0 0 0 0 + 102.5523 22.0617 -9.3431 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8442 23.2421 -10.0107 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1800 26.3018 -11.5032 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4888 27.3846 -12.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7411 28.3464 -12.6697 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4002 29.2471 -13.4279 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6300 28.7509 -13.4736 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7631 27.5854 -12.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.4233 26.5010 -13.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.5516 25.7101 -13.3585 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.7111 26.1661 -13.8525 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.7648 27.4823 -14.3804 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.6063 28.1679 -14.3220 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.4344 27.8344 -13.7416 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 13 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 10 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 6 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 4 2 0 0 0 0 + 19 15 1 0 0 0 0 + 20 2 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 24 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 20 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 38 44 0 0 1 0 0 0 0 0999 V2000 + 105.0295 19.2012 -9.5924 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8104 20.0034 -9.9674 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.4965 21.3118 -10.4840 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2231 21.3565 -10.3221 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6256 22.6834 -10.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2769 22.7617 -9.7869 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.8086 23.7441 -9.1832 C 0 0 2 0 0 3 0 0 0 0 0 0 + 100.2959 24.0700 -9.2835 F 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5218 25.1263 -9.6549 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5768 25.0431 -10.7222 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.8803 25.6654 -11.8433 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.8644 26.6322 -12.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0813 27.6281 -13.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3063 27.9536 -13.7514 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6495 27.9470 -15.0413 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.7607 28.2419 -15.1963 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2655 28.6741 -14.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3022 29.4343 -13.5950 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5293 29.7053 -12.2682 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5099 29.2191 -11.2921 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.4201 28.6184 -11.7523 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.3339 28.4446 -13.1254 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8111 28.4271 -13.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6697 29.4345 -13.9011 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8752 27.7694 -12.5092 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3731 26.5989 -12.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7637 25.3876 -12.4388 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9692 25.1274 -12.2761 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1857 24.0513 -11.6501 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2315 23.8940 -10.7286 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0190 22.9249 -12.1179 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4533 22.0257 -11.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5793 22.3593 -10.3477 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.7177 22.7028 -10.8430 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.5011 23.0173 -9.2893 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.2403 23.9313 -8.8756 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.2761 24.5839 -9.9594 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1417 23.5376 -9.5128 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 6 0 0 0 + 9 7 1 0 0 0 0 + 10 9 1 6 0 0 0 + 11 12 1 6 0 0 0 + 11 10 1 0 0 0 0 + 12 26 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 22 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 17 22 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 13 1 0 0 0 0 + 23 25 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 26 1 0 0 0 0 + 27 26 2 0 0 0 0 + 28 11 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 30 1 0 0 0 0 + 30 10 1 0 0 0 0 + 30 5 2 0 0 0 0 + 31 29 1 0 0 0 0 + 31 32 2 3 0 0 0 + 32 3 1 0 0 0 0 + 32 33 1 0 0 0 0 + 33 38 1 0 0 0 0 + 34 33 1 0 0 0 0 + 34 35 1 0 0 0 0 + 35 36 1 0 0 0 0 + 37 38 1 0 0 0 0 + 37 36 1 0 0 0 0 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29.7255 -13.0053 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.9509 28.4787 -13.5420 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8234 28.2992 -13.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9028 29.2779 -13.8027 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7410 27.8733 -12.4008 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0143 26.8073 -11.7359 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2329 26.2672 -11.0892 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6054 24.2789 -10.7603 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3119 23.8501 -10.4086 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9761 22.5905 -9.8220 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8607 21.9000 -9.6103 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3415 22.1927 -9.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6230 23.4653 -10.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3028 21.1535 -9.2232 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5160 21.1940 -9.8184 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8161 19.9190 -10.0247 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.2400 18.8672 -10.1563 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 2 1 1 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 30 1 0 0 0 0 + 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-9.7883 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9117 24.1066 -10.6517 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2479 24.5921 -10.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9012 25.5168 -11.4005 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.4480 26.5892 -12.1539 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.1651 27.4048 -12.8962 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.4849 27.1631 -13.4166 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.1262 26.1855 -13.8301 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5488 26.4759 -13.8038 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6383 27.6355 -13.7301 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.8384 28.4656 -13.6860 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5466 29.7463 -13.6289 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4389 30.3061 -13.0868 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3467 29.3850 -13.2392 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4170 28.1077 -13.5152 N 0 0 2 0 0 0 0 0 0 0 0 0 + 102.2954 28.5294 -13.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5978 29.4307 -14.0681 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0917 28.3336 -12.7124 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0623 27.1668 -12.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1066 26.8445 -11.5492 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1257 25.3051 -10.8981 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3027 24.0470 -10.3699 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0774 23.6220 -10.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5362 23.1967 -10.0633 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5807 21.7905 -10.7702 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.8593 21.2321 -10.7626 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2706 20.6588 -9.3893 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.9165 19.1431 -9.7090 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.4100 18.8748 -11.0158 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.9351 19.3161 -12.0483 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0395 20.3564 -11.9246 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 29 1 0 0 0 0 + 10 27 1 1 0 0 0 + 10 9 1 0 0 0 0 + 11 25 1 1 0 0 0 + 11 10 1 0 0 0 0 + 12 22 1 6 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 1 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 1 0 0 0 + 16 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1 0 0 3 0 0 0 0 0 0 + 103.3335 25.6104 -11.7983 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.6177 25.3931 -11.4348 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7483 24.1436 -10.8522 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5166 23.7299 -10.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1756 22.7241 -9.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7650 22.5105 -9.5268 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9200 23.4283 -9.6345 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2936 24.5402 -10.3441 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6306 24.6422 -11.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1018 21.7432 -9.1046 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.2359 21.4415 -9.9816 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8966 20.5969 -10.8253 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.6599 20.3567 -11.7183 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2952 22.3937 -9.9245 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.3690 22.0535 -9.1885 N 0 0 0 0 0 0 0 0 0 0 0 0 + 108.1304 23.0962 -8.7420 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.3867 22.7597 -8.1495 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.8814 21.3384 -7.9012 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.9630 20.5096 -8.2111 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.7555 20.7475 -9.0651 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9347 23.7882 -10.1643 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.4545 27.2699 -12.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5940 26.8764 -11.6920 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2696 28.3187 -12.7938 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.4121 28.6037 -13.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5590 29.5018 -14.2210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6021 28.5205 -13.8014 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5132 29.7380 -13.3495 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 3 1 0 0 0 0 + 2 38 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 37 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 2 0 0 0 0 + 8 37 1 0 0 0 0 + 9 8 1 6 0 0 0 + 9 10 1 0 0 0 0 + 10 32 1 1 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 1 0 0 0 + 11 19 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 31 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 20 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 14 2 0 0 0 0 + 19 18 1 0 0 0 0 + 21 24 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 31 1 1 0 0 0 + 24 25 1 0 0 0 0 + 25 30 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 2 0 0 0 0 + 29 28 1 0 0 0 0 + 30 29 2 0 0 0 0 + 32 33 2 0 0 0 0 + 34 32 1 0 0 0 0 + 35 9 1 0 0 0 0 + 35 34 1 0 0 0 0 + 36 35 2 0 0 0 0 + 37 38 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 37 43 0 0 1 0 0 0 0 0999 V2000 + 107.4281 19.5096 -9.2582 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3810 19.8595 -9.3366 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.8915 21.0169 -9.7831 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.9205 21.6544 -10.3908 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5520 22.6262 -11.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5400 22.7570 -12.3311 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.4241 23.7513 -13.1314 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5841 24.1659 -13.2673 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3065 24.7420 -11.9242 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.0485 25.4082 -11.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1830 26.3156 -12.2317 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.3631 27.3906 -12.9256 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.5259 27.6483 -13.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3214 26.8931 -14.4406 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4309 27.5819 -14.8187 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2715 28.6731 -14.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1394 29.8067 -14.6109 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.7524 30.9606 -13.9992 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.6065 30.9864 -13.0028 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.7452 29.9944 -13.0453 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.0342 28.8263 -13.7696 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1364 28.1322 -13.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0159 29.1716 -13.7941 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1609 27.5852 -12.3162 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6762 26.4009 -11.9179 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1991 25.5908 -11.3934 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8737 24.9035 -10.6572 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.6466 23.9460 -10.3026 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5524 23.7545 -11.1045 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.5173 23.1196 -9.0580 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6315 21.6011 -9.5179 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.6892 21.1661 -9.9069 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4789 19.6462 -9.8621 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8883 19.0661 -9.1889 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.4939 19.5538 -9.4460 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.5511 21.1782 -9.4716 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3748 21.8585 -9.8145 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 31 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 6 0 0 0 + 9 10 1 0 0 0 0 + 9 29 1 0 0 0 0 + 10 27 2 0 0 0 0 + 11 25 1 0 0 0 0 + 11 10 1 1 0 0 0 + 12 13 1 6 0 0 0 + 12 11 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 21 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 13 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 12 1 0 0 0 0 + 22 24 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 2 0 0 0 0 + 27 28 1 0 0 0 0 + 28 30 1 0 0 0 0 + 29 5 1 6 0 0 0 + 29 28 1 0 0 0 0 + 31 32 1 6 0 0 0 + 31 30 1 0 0 0 0 + 32 33 1 0 0 0 0 + 32 37 1 0 0 0 0 + 33 34 1 0 0 0 0 + 35 34 1 0 0 0 0 + 36 35 1 0 0 0 0 + 37 36 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 35 41 0 0 1 0 0 0 0 0999 V2000 + 107.8385 20.9937 -11.9502 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.6451 21.7835 -10.5251 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.5781 22.2479 -10.1914 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.3394 22.3029 -10.7605 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7158 22.3393 -9.4304 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.1149 23.6527 -9.0885 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.1829 24.1150 -10.2416 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6988 25.5779 -10.5347 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7470 25.6727 -11.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1616 26.7478 -11.9658 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7422 27.6504 -12.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0860 27.7035 -13.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6258 27.8371 -14.2008 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.7784 27.6722 -14.4870 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2235 27.5517 -13.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.4872 27.5572 -12.5466 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5209 27.8215 -10.7383 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3333 27.6759 -10.2745 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.1228 27.5054 -11.1135 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.2071 27.5280 -12.5484 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6991 28.6194 -13.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8878 29.5179 -13.8655 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5442 28.2229 -12.5290 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.6978 27.0975 -11.8521 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9267 26.6330 -11.0870 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3334 24.5392 -11.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3612 23.8912 -11.8234 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.8046 22.5059 -11.1372 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.5229 21.8963 -10.8218 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8992 22.2106 -10.3493 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.2466 23.5733 -10.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0207 21.0990 -10.5337 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7650 21.2587 -9.4739 N 0 0 2 0 0 4 0 0 0 0 0 0 + 104.2261 20.7812 -8.4287 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5848 20.1272 -9.0895 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 2 1 0 0 0 0 + 5 4 1 6 0 0 0 + 5 6 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 26 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 24 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 12 20 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 20 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 11 1 0 0 0 0 + 21 23 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 2 0 0 0 0 + 26 31 2 0 0 0 0 + 27 28 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 29 1 0 0 0 0 + 30 29 1 6 0 0 0 + 31 30 1 0 0 0 0 + 31 7 1 0 0 0 0 + 32 30 1 0 0 0 0 + 33 32 1 6 0 0 0 + 33 5 1 0 0 0 0 + 33 35 1 0 0 0 0 + 33 34 1 0 0 0 0 + 35 34 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 27 0 0 1 0 0 0 0 0999 V2000 + 107.9139 24.4049 -11.8929 C 0 0 0 0 0 15 0 0 0 0 0 0 + 105.6381 24.8984 -11.2763 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6307 24.7107 -11.0933 N 0 0 0 0 0 1 0 0 0 0 0 0 + 103.9343 23.7936 -10.5548 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.7424 22.8061 -10.0331 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2500 24.0248 -9.9033 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.4169 23.8797 -9.7820 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.1101 23.6661 -10.1331 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2922 23.7110 -10.7785 N 0 0 2 0 0 4 0 0 0 0 0 0 + 103.6642 23.1060 -10.7919 C 0 0 1 0 0 0 0 0 0 0 0 0 + 103.4404 22.1539 -10.5140 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6927 21.5192 -10.9709 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3004 22.6285 -10.7826 N 0 0 1 0 0 0 0 0 0 0 0 0 + 105.0548 23.5881 -11.4025 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.3585 24.8868 -11.8466 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6206 24.6332 -10.6583 C 0 0 2 0 0 0 0 0 0 0 0 0 + 103.3723 25.7855 -11.3106 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5101 26.3287 -11.9410 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8690 26.7965 -11.7977 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.6250 27.7494 -12.0341 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3908 28.1553 -12.7478 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5165 28.1721 -13.3224 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9600 27.0770 -12.8061 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 16 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 6 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 4 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 5 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 5 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 4 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 2 1 0 0 0 0 + 16 4 1 0 0 0 0 + 16 6 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 18 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 106.7546 30.5197 -15.0613 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.5648 29.7023 -14.1115 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4585 29.1275 -13.8645 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3455 29.4839 -14.5636 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0297 29.0893 -14.1330 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9067 28.1069 -13.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7017 27.6995 -12.7851 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5846 26.6551 -11.9402 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0353 26.3469 -11.5921 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6330 26.1349 -11.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5913 25.2628 -10.1524 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5048 24.1002 -10.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5915 23.1977 -11.0931 S 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5634 21.9225 -9.7994 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.1600 21.4214 -9.4808 O 0 0 0 0 0 1 0 0 0 0 0 0 + 102.7841 21.7933 -9.3064 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0331 23.0018 -9.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2022 23.3608 -8.7836 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0014 26.5449 -11.7092 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0976 27.5389 -12.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3260 28.2724 -12.7634 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 21 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 20 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 17 1 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 0 + 102.1045 28.3276 -12.8117 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8222 27.1273 -12.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1819 26.9752 -11.8737 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4887 25.0015 -9.4016 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 4 1 0 0 0 0 + 6 19 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 10 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 8 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 18 20 0 0 1 0 0 0 0 0999 V2000 + 103.9906 22.3274 -8.2335 O 0 0 0 0 0 1 0 0 0 0 0 0 + 103.1584 22.3144 -8.9665 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.7988 21.4779 -9.0102 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6921 22.0287 -9.7867 C 0 0 2 0 0 0 0 0 0 0 0 0 + 102.2550 21.4644 -10.4133 O 0 0 0 0 0 1 0 0 0 0 0 0 + 102.8162 23.4341 -10.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4150 24.0946 -10.7779 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0511 25.2823 -11.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0981 25.6537 -12.3380 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1289 26.8343 -12.9791 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9527 27.6643 -12.9505 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8357 27.2466 -12.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9636 26.0838 -11.4895 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5665 27.7765 -12.3350 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6118 28.7996 -12.8870 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9122 29.2913 -13.6691 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9715 28.7525 -13.6568 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8743 23.9077 -9.2390 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 3 1 0 0 0 0 + 4 2 1 0 0 0 0 + 6 4 1 0 0 0 0 + 6 18 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 13 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 12 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 11 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 26 0 0 1 0 0 0 0 0999 V2000 + 102.6068 21.6137 -8.4119 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9962 22.1497 -9.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7064 21.5992 -10.2469 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4596 22.4277 -10.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6021 21.9959 -11.4534 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8768 23.7587 -10.9619 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.0566 24.7820 -11.3842 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5652 25.9488 -11.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4174 26.7757 -12.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8133 26.6882 -12.9591 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4819 27.7833 -13.5909 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.7569 27.8081 -13.9020 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.5013 26.6917 -13.6748 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.9780 25.5790 -12.9532 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.6198 25.6890 -12.6476 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6902 27.8764 -13.0052 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4220 27.7560 -12.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4028 28.6855 -12.8883 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.1526 28.2399 -12.3589 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.9824 27.1176 -11.7485 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0271 26.2364 -11.6418 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2624 26.5744 -12.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0547 23.9323 -9.7378 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 1 0 0 0 + 6 4 1 0 0 0 0 + 6 23 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 15 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 13 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 16 17 2 0 0 0 0 + 16 9 1 0 0 0 0 + 17 22 1 0 0 0 0 + 18 17 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 22 8 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 17 19 0 0 0 0 0 0 0 0999 V2000 + 104.2786 21.0690 -9.5623 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5848 22.0389 -9.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3241 22.2406 -9.2293 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6547 23.3446 -9.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4895 23.6888 -9.3215 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4998 24.2156 -10.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0332 25.3252 -10.9573 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7112 26.2493 -11.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9174 26.3271 -12.3180 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2378 27.4834 -13.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4746 27.9052 -13.5590 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.5901 29.0702 -14.2156 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5222 29.8494 -14.3645 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2673 29.4517 -13.8760 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1165 28.2833 -13.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7901 27.5970 -12.3766 S 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0910 23.5011 -10.5533 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 3 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 3 1 0 0 0 0 + 6 4 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 10 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 8 1 0 0 0 0 + 17 6 1 0 0 0 0 + 17 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 13 14 0 0 1 0 0 0 0 0999 V2000 + 102.5979 23.4374 -8.6700 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3404 24.0510 -9.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0646 24.0764 -10.1817 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.8979 24.8137 -11.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9834 24.9107 -12.0212 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1305 25.5952 -11.5393 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.1729 26.3513 -12.6427 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0227 27.4539 -12.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1604 27.8335 -12.3361 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.8441 28.8489 -12.9295 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3044 29.1224 -14.0808 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5315 28.6505 -14.0455 S 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2118 25.3810 -10.2439 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 1 0 0 0 + 6 4 1 0 0 0 0 + 6 13 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 8 1 0 0 0 0 + 13 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 14 15 0 0 1 0 0 0 0 0999 V2000 + 104.2980 21.6010 -10.6812 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6263 22.4157 -10.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6499 22.5086 -9.4130 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.9214 23.5642 -9.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8359 23.8393 -8.8284 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1947 24.5294 -10.4910 C 0 0 2 0 0 3 0 0 0 0 0 0 + 101.9378 25.2752 -11.4750 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.9355 26.4813 -12.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7955 27.0032 -11.5056 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4286 28.1068 -12.1129 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3296 28.8754 -12.9377 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4215 28.3499 -13.3080 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7283 27.2002 -12.9189 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8976 23.7258 -11.3174 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 7 1 6 0 0 0 + 6 4 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 8 2 0 0 0 0 + 14 6 1 0 0 0 0 + 14 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 14 15 0 0 0 0 0 0 0 0999 V2000 + 100.2939 23.3224 -8.5606 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1965 23.7046 -9.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2678 23.0368 -9.6800 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9003 23.5045 -10.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6807 23.1608 -11.4133 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3198 24.9174 -11.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8952 25.5401 -12.0718 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5609 26.8984 -12.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6176 27.4474 -13.1854 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5374 28.6481 -13.6833 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2913 29.2027 -13.6444 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1734 28.7868 -12.9727 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3668 27.5832 -12.3687 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1164 25.3513 -9.9215 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 4 1 0 0 0 0 + 6 14 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 13 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 17 18 0 0 0 0 0 0 0 0999 V2000 + 107.9080 29.9362 -13.5432 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.0753 29.1845 -12.7044 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.8549 28.3553 -11.9646 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.8239 28.7483 -13.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0360 29.6282 -13.8586 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7530 29.3943 -13.8442 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3247 28.3202 -13.5255 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8755 27.4699 -12.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5992 27.0311 -12.3957 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0725 26.1969 -11.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9785 25.1276 -10.8253 S 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5930 24.3664 -10.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5285 23.5702 -9.2104 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4895 25.0083 -10.5352 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.5998 26.0263 -11.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.7696 26.7494 -12.0904 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1657 27.7509 -12.5540 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 2 1 0 0 0 0 + 4 17 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 17 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 15 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 12 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 17 18 0 0 0 0 0 0 0 0999 V2000 + 103.5021 29.0620 -11.8821 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.4227 28.9499 -12.3617 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4531 30.0126 -12.3018 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.9589 27.6323 -12.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2934 27.5328 -13.0014 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.7886 26.4492 -13.6209 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7509 25.5802 -14.1381 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5324 25.4839 -13.6003 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1700 26.4646 -12.7551 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6656 26.4807 -12.5252 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0414 25.8464 -11.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7510 24.8314 -10.5285 S 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1722 24.3414 -9.9364 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0505 23.5336 -9.0875 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2383 25.1499 -10.5112 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.5482 26.0360 -11.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8215 26.8355 -12.1007 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 2 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 4 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 16 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 15 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 105.0034 21.6875 -9.7225 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0265 22.4129 -9.7658 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7386 22.1213 -9.4538 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.7952 23.0129 -9.7288 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6034 23.0606 -9.3197 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3360 24.1880 -10.3758 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.6496 25.1199 -10.8215 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.9318 26.2920 -11.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8469 27.0296 -11.8473 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9502 28.1950 -12.5894 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1151 28.6192 -13.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3054 29.5365 -14.0661 O 0 0 0 0 0 1 0 0 0 0 0 0 + 103.2433 27.9991 -12.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5498 28.6682 -12.7574 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5355 28.3502 -12.3617 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8460 29.3538 -13.3557 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0961 26.8423 -11.9524 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0613 24.1605 -10.2271 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 7 1 1 0 0 0 + 6 18 1 0 0 0 0 + 6 4 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 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-12.8201 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5969 28.9124 -13.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6120 29.9719 -14.1490 O 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 14 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 1 6 0 0 0 + 7 12 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 9 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 15 14 2 0 0 0 0 + 16 3 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 17 18 0 0 0 0 0 0 0 0999 V2000 + 105.1548 30.7328 -14.1435 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.5933 29.6233 -14.0782 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6751 28.7097 -13.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1138 27.3660 -13.5977 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2469 26.3559 -13.1897 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9306 26.6761 -12.8581 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0002 25.6726 -12.5183 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7000 25.2464 -11.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2852 25.7988 -9.7755 S 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1673 23.9913 -9.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7910 23.5892 -8.2637 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0538 23.6081 -9.7999 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.6784 24.2850 -10.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.7029 24.2624 -11.6816 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4929 27.9899 -12.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2460 28.3336 -12.5374 O 0 0 0 0 0 1 0 0 0 0 0 0 + 103.3575 29.0113 -13.2351 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 17 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 15 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 13 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 12 10 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 16 1 0 0 0 0 + 17 15 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 15 16 0 0 0 0 0 0 0 0999 V2000 + 104.8279 21.6851 -10.5719 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0166 22.5088 -10.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8298 22.3276 -9.4180 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.8527 23.2379 -9.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6652 23.2944 -9.0540 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2341 24.3116 -10.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5751 25.2422 -10.7330 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7335 26.3496 -11.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7315 27.1410 -11.6578 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8429 28.3202 -12.5057 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9163 28.6065 -13.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3440 29.6477 -14.0165 O 0 0 0 0 0 1 0 0 0 0 0 0 + 102.9327 27.8409 -13.1464 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8083 26.7752 -12.3741 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8472 23.9123 -11.0952 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 13 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 8 2 0 0 0 0 + 15 6 1 0 0 0 0 + 15 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 22 0 0 1 0 0 0 0 0999 V2000 + 105.1384 22.9018 -8.8433 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.0943 23.6069 -9.4145 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9741 22.7858 -9.5577 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.8062 21.5456 -8.9514 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.4885 21.0878 -8.8098 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.3876 21.9666 -8.8117 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.6404 22.9984 -9.5446 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8309 23.4716 -10.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8538 24.6755 -10.7027 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8842 25.0907 -11.4986 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9296 24.4425 -11.8616 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6854 26.4317 -12.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4896 26.9831 -12.0631 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3355 28.1800 -12.7435 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3193 28.8305 -13.3488 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4987 28.2305 -13.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6175 28.9213 -13.8227 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7859 29.7988 -14.7110 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9132 30.4618 -15.1703 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2367 30.1378 -15.1207 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8432 30.6852 -16.1030 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.7831 30.9586 -16.0412 C 0 0 0 0 0 15 0 0 0 0 0 0 + 103.7179 27.0573 -12.7683 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 1 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 3 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 13 2 0 0 0 0 + 12 10 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 16 23 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 21 20 3 0 0 0 0 + 23 12 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 26 0 0 1 0 0 0 0 0999 V2000 + 101.2146 24.5550 -10.5201 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1180 25.1613 -11.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4384 24.7982 -11.1449 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9884 23.6561 -10.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2979 23.4404 -10.6417 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.8412 22.1877 -10.3805 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.0506 21.2969 -9.6960 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7488 21.5008 -9.4493 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1957 22.6506 -9.9728 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8056 26.4156 -11.7772 C 0 0 1 0 0 3 0 0 0 0 0 0 + 100.4827 26.8453 -11.7395 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.1514 28.0383 -12.3276 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0407 28.8954 -12.9322 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2947 28.4264 -12.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3823 29.0221 -13.4557 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4691 28.2433 -13.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9298 28.7068 -13.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0801 28.0407 -12.9181 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.2065 28.7056 -13.2844 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.9196 30.0808 -14.1799 S 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2543 29.8147 -14.1029 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1239 27.1767 -12.4900 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7517 27.2715 -12.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 9 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 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0 0 + 100.5768 26.0838 -11.2679 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8048 25.4295 -11.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9756 24.1654 -10.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0599 23.4545 -10.3390 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7007 22.4577 -9.5159 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3545 22.4499 -9.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6353 21.1366 -8.6568 S 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8566 23.6832 -9.8771 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9093 25.9035 -11.9152 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7462 27.1505 -12.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6999 28.8115 -14.0146 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.0784 28.6517 -14.2715 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 21 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 21 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 19 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 17 1 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-13.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3478 28.3983 -12.6784 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.1185 29.6398 -12.1761 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2251 30.3175 -11.7723 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.4706 29.8861 -11.5650 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.8242 28.6478 -12.2212 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6219 27.9920 -12.8871 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.0520 27.1416 -12.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4458 26.1694 -12.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0698 26.5662 -11.9584 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2074 25.8805 -11.5540 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9179 27.7882 -12.5671 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0766 28.1731 -13.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2754 29.2186 -13.6764 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0486 24.9507 -11.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2323 24.5536 -11.2008 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5545 23.2634 -10.9531 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4898 22.8513 -10.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2972 21.5997 -9.9037 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1212 21.5263 -9.3597 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9365 22.6131 -9.4404 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2554 23.8036 -10.0368 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4763 23.8954 -10.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6329 22.2595 -11.2603 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3052 21.5675 -11.4572 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.7330 21.3669 -11.7371 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 2 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 41 1 0 0 0 0 + 6 5 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 4 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 22 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 23 1 0 0 0 0 + 17 18 1 1 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 17 1 0 0 0 0 + 22 21 1 1 0 0 0 + 23 24 2 0 0 0 0 + 24 25 1 0 0 0 0 + 24 30 1 0 0 0 0 + 25 26 2 0 0 0 0 + 27 25 1 0 0 0 0 + 28 23 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 28 2 0 0 0 0 + 30 31 2 0 0 0 0 + 30 38 1 0 0 0 0 + 31 32 1 0 0 0 0 + 32 33 1 0 0 0 0 + 33 34 1 0 0 0 0 + 34 35 2 0 0 0 0 + 36 35 1 0 0 0 0 + 37 36 2 0 0 0 0 + 38 33 2 0 0 0 0 + 38 37 1 0 0 0 0 + 39 32 1 0 0 0 0 + 40 39 1 0 0 0 0 + 41 40 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 26 0 0 0 0 0 0 0 0999 V2000 + 101.1214 28.9652 -13.2274 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1501 27.9241 -12.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1026 27.2449 -12.0458 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.5292 26.1145 -11.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8414 25.4175 -10.6480 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9176 26.0260 -11.5471 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6983 24.9480 -11.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1292 23.9552 -10.2686 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8907 22.9639 -9.6613 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2479 22.9317 -9.8902 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.7976 23.8219 -10.8128 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0035 24.7860 -11.4577 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3376 27.1171 -12.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5373 27.4105 -12.6685 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0640 28.5347 -13.2162 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4285 28.6920 -13.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8924 29.8510 -14.1448 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.2356 30.0718 -14.4324 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.1214 29.0830 -14.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.4880 29.3143 -14.5331 N 0 0 0 0 0 0 0 0 0 0 0 0 + 109.8098 30.1713 -15.3587 O 0 0 0 0 0 0 0 0 0 0 0 0 + 110.2951 28.4094 -14.2228 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7388 27.9283 -13.4835 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3661 27.7214 -13.2380 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 13 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 7 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 6 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 24 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 19 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 23 1 0 0 0 0 + 20 22 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 23 24 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 33 0 0 1 0 0 0 0 0999 V2000 + 99.4634 27.3666 -12.2886 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2188 26.5083 -12.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2426 25.5594 -11.4765 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.2653 24.9919 -11.5214 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6930 23.8388 -11.4909 S 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9649 25.8833 -12.9129 S 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0235 27.1068 -12.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3922 28.3857 -12.7524 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6431 28.9544 -13.5299 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.2765 29.7948 -14.4137 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9973 30.2526 -15.3510 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4712 30.2095 -15.2148 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.8471 29.5171 -14.2736 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6787 29.2074 -13.3203 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.3972 28.5593 -12.7744 O 0 0 0 0 0 1 0 0 0 0 0 0 + 105.6872 27.7143 -13.1628 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3622 26.5423 -12.0411 O 0 0 0 0 0 0 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0 0 0 0 + 103.4840 27.0865 -10.2662 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.2281 27.0038 -11.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9804 27.6447 -11.8168 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2627 28.8688 -11.7009 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2693 29.5001 -12.5505 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9839 29.6704 -13.5475 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7355 29.6851 -14.6437 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6173 30.1020 -15.1193 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6859 30.3335 -16.6121 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.4566 30.4432 -17.1036 C 0 0 0 0 0 1 0 0 0 0 0 0 + 107.6128 30.7989 -18.5628 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2999 31.5716 -19.1951 O 0 0 0 0 0 1 0 0 0 0 0 0 + 107.6934 30.6305 -19.3235 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.4250 30.3149 -16.7295 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.3663 29.4052 -15.5581 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.0391 25.6724 -11.2777 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 7 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 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26.2322 -11.9839 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2446 26.4188 -12.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5742 27.4965 -12.8308 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9481 27.6045 -12.8534 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.2859 28.8355 -13.6278 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7647 28.8272 -13.8992 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9810 29.6853 -14.8778 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.7528 29.4674 -15.9789 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5258 30.4112 -16.6594 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.5282 31.5867 -16.3070 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.2412 32.8677 -17.3945 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0556 31.7293 -15.1561 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7194 30.6467 -14.9091 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0715 25.5580 -11.4540 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 7 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 0 0 0 0 + 7 8 1 1 0 0 0 + 7 6 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 13 25 1 0 0 0 0 + 14 13 1 0 0 0 0 + 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28.1165 -13.0950 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4080 28.8402 -13.4765 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.9659 29.8525 -14.0763 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8029 30.6480 -14.1903 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6905 31.1211 -15.0434 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.6302 30.5758 -16.2549 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.5871 31.1187 -17.2013 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.4135 32.3050 -16.8359 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.2408 32.8898 -15.7987 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.6448 32.0705 -14.9224 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.6348 26.3071 -12.1661 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 4 5 2 0 0 0 0 + 4 3 1 0 0 0 0 + 6 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 6 0 0 0 + 7 2 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 13 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 24 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 23 1 0 0 0 0 + 18 17 1 6 0 0 0 + 19 18 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 9 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 26 0 0 1 0 0 0 0 0999 V2000 + 102.7181 22.8998 -9.7625 O 0 0 0 0 0 1 0 0 0 0 0 0 + 101.5051 23.3060 -10.4807 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.5161 22.6263 -9.7422 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4356 23.5522 -9.2212 C 0 0 2 0 0 0 0 0 0 0 0 0 + 99.6554 22.5515 -8.7589 S 0 0 0 0 0 1 0 0 0 0 0 0 + 102.0300 25.3688 -9.5681 S 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6602 24.6142 -11.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7389 25.0957 -12.1482 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0572 26.5014 -12.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3562 26.7333 -12.9457 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7689 28.0505 -13.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1284 28.2640 -13.5325 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3313 29.2878 -14.0126 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.6826 29.5838 -14.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0377 30.7924 -14.8523 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.2242 31.1315 -15.3715 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.1788 30.1215 -15.4833 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.9726 28.9813 -14.7748 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.7313 28.6924 -14.1870 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7490 28.9845 -13.3566 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4464 28.7925 -13.0092 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1136 27.5465 -12.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8773 27.2329 -12.2338 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 3 1 0 0 0 0 + 2 7 1 1 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 6 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 19 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 11 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 9 1 0 0 0 0 + 22 23 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 27 0 0 1 0 0 0 0 0999 V2000 + 106.0411 24.5098 -12.9858 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5959 25.2722 -12.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.9840 25.6309 -12.1122 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.3568 26.9381 -12.7997 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.5717 26.4960 -14.1536 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.7335 27.4781 -15.2455 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.7890 28.8480 -14.8285 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.1986 29.3467 -16.0018 N 0 0 0 0 0 0 0 0 0 0 0 0 + 109.2898 30.5210 -15.8029 O 0 0 0 0 0 0 0 0 0 0 0 0 + 109.4939 28.8558 -16.9559 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.6834 29.0787 -13.6099 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.3531 28.1603 -12.5186 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9533 25.8620 -11.1994 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5923 25.4939 -11.1213 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8108 26.1799 -11.9306 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.1141 27.3225 -12.9795 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1642 27.5050 -13.5274 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0784 28.0198 -13.0047 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0164 27.3027 -12.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7590 27.7773 -12.4015 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.9148 26.9576 -11.6645 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.1780 27.3603 -11.5224 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3874 25.7960 -10.8803 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6735 25.4494 -10.9289 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4606 26.1910 -11.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 13 1 0 0 0 0 + 4 12 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 11 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 10 8 2 0 0 0 0 + 11 12 2 0 0 0 0 + 13 14 1 0 0 0 0 + 15 25 1 0 0 0 0 + 15 14 1 1 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 25 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 23 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 17 18 0 0 1 0 0 0 0 0999 V2000 + 102.6303 23.5042 -10.6709 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.2118 24.8439 -11.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1816 25.5912 -11.8207 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8248 26.8407 -12.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5382 27.3096 -12.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5392 26.6165 -11.5697 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9143 25.3719 -11.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.6270 24.3623 -10.0867 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3659 28.5210 -12.8749 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5962 28.9119 -13.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8434 29.8603 -14.1255 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5909 27.8675 -12.9088 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.8868 27.8244 -13.0432 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4121 28.9463 -13.5871 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7575 29.1408 -13.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0554 30.2602 -14.6131 N 0 0 0 0 0 1 0 0 0 0 0 0 + 107.9186 27.9839 -13.7204 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2 7 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 9 5 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 13 1 6 0 0 0 + 12 4 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 17 18 0 0 0 0 0 0 0 0999 V2000 + 99.4407 26.1663 -11.0785 C 0 0 0 0 0 1 0 0 0 0 0 0 + 100.8804 25.9433 -11.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4606 24.8251 -10.6994 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8162 24.5573 -10.8571 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4606 23.0473 -9.9577 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6070 25.3860 -11.6187 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0244 26.5414 -12.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7037 26.7939 -11.9628 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3254 27.9689 -12.6324 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.4284 28.5431 -13.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4949 29.5360 -13.9271 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5767 27.6553 -12.8363 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8366 27.7695 -13.1188 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1903 28.8969 -13.6785 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4442 29.2834 -14.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5983 30.4229 -14.6899 N 0 0 0 0 0 1 0 0 0 0 0 0 + 107.7319 28.2276 -14.1649 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 6 4 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 2 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 7 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 15 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 34 0 0 1 0 0 0 0 0999 V2000 + 101.6070 29.4919 -13.5742 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6148 28.4762 -12.9402 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4667 27.8425 -12.3763 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.8322 26.6520 -11.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.9779 25.8636 -10.9863 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5389 24.7713 -10.3547 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8636 24.3975 -10.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5927 22.7110 -9.7355 I 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7016 25.1695 -11.4664 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1848 26.3753 -11.9535 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7706 27.5439 -12.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0075 27.7501 -13.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5708 29.1419 -13.7796 S 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2367 28.6861 -13.3807 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.0816 29.6586 -13.5148 N 0 0 0 0 0 2 0 0 0 0 0 0 + 108.3405 29.5056 -13.7148 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.3301 30.1954 -13.5275 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.5180 30.1575 -13.8087 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.4829 29.7522 -14.8878 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.3021 28.8821 -15.7341 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.4754 28.9041 -14.5953 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.3423 27.4039 -13.0739 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5431 26.6047 -12.9928 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.6512 26.7442 -13.6481 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.7767 25.9934 -13.4820 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.7825 24.7544 -12.9504 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.5368 24.2714 -12.4940 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4902 25.3005 -12.6498 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1260 26.8049 -12.8386 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0250 25.6763 -12.4100 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 11 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 7 2 0 0 0 0 + 10 4 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 29 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 6 0 0 0 + 14 22 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 16 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 29 1 0 0 0 0 + 23 24 1 6 0 0 0 + 23 28 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 2 0 0 0 0 + 26 27 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 30 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 104.9535 25.1064 -12.1792 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1585 26.1890 -12.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4199 26.5512 -13.1315 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5744 27.8243 -13.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6649 28.2649 -13.9313 N 0 0 0 0 0 2 0 0 0 0 0 0 + 108.8567 27.3701 -13.9487 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.2482 26.3555 -14.7875 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.3428 25.7089 -14.7827 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.0960 26.2633 -14.2965 C 0 0 2 0 0 3 0 0 0 0 0 0 + 112.0958 25.4691 -14.6087 O 0 0 0 0 0 1 0 0 0 0 0 0 + 110.7939 27.3093 -13.1759 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.6500 27.9184 -13.0866 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0663 28.6072 -13.5953 S 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1970 27.3117 -12.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9044 27.3100 -12.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9223 28.4196 -12.9862 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1503 29.4164 -13.5837 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6793 27.9893 -12.5451 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.8226 26.7802 -11.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8033 26.1451 -11.1436 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.1515 25.0077 -10.3896 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4414 24.4532 -10.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8842 22.9312 -9.5112 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3928 25.0574 -11.3177 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1125 26.2968 -11.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 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C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9778 27.0582 -12.5441 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.1958 26.7337 -12.7201 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.8929 27.6745 -13.3845 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2239 27.4037 -13.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.9049 26.4455 -13.3602 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8347 28.4977 -14.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9881 29.4662 -15.0529 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4510 30.3468 -16.0442 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.7978 30.4909 -16.3354 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.6776 29.6098 -15.7099 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.2002 28.5354 -14.9032 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.0285 27.5335 -14.6288 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 10 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 9 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 6 0 0 0 + 10 9 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 2 0 0 0 0 + 15 13 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 20 15 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 22 25 0 0 1 0 0 0 0 0999 V2000 + 102.9860 24.3050 -11.5076 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1092 24.4686 -11.7104 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.3642 23.9511 -11.7857 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0123 23.8971 -12.1972 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2190 23.7964 -12.8041 N 0 0 0 0 0 2 0 0 0 0 0 0 + 108.2639 23.1872 -12.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.9282 22.6889 -11.9500 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.9045 21.8132 -11.5176 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.1324 21.5740 -12.0912 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.4365 22.2441 -12.7832 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.5563 23.0354 -13.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.1407 22.9310 -14.3893 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7880 24.3898 -12.5438 S 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7825 24.8294 -11.6384 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.7842 25.4134 -11.3352 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.8782 26.2644 -11.9575 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0510 27.4842 -12.5808 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4599 28.3648 -12.7648 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4440 28.2994 -12.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.3847 29.6982 -12.3683 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0696 27.1727 -11.5947 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8283 26.1336 -11.4485 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 15 1 0 0 0 0 + 2 13 1 6 0 0 0 + 2 14 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 11 6 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 3 1 0 0 0 0 + 14 1 1 6 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 6 0 0 0 + 16 22 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 21 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 35 39 0 0 1 0 0 0 0 0999 V2000 + 112.5194 26.2390 -15.3506 O 0 0 0 0 0 0 0 0 0 0 0 0 + 112.0792 25.9555 -14.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 + 112.2676 24.8072 -13.8197 O 0 0 0 0 0 1 0 0 0 0 0 0 + 111.8429 27.0725 -14.0301 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.4908 27.7602 -14.2156 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.3993 27.2585 -13.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.5994 26.1843 -13.1362 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.2311 27.9950 -13.4966 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1069 27.4555 -13.2125 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1455 28.1961 -13.2916 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.6958 28.0035 -13.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7465 28.9357 -13.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1586 30.0054 -14.2196 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4501 28.8023 -13.3165 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0016 27.7570 -12.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6567 27.6580 -12.3730 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.1089 26.5859 -11.6318 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9356 25.5979 -11.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3042 24.2711 -10.2746 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2586 25.6350 -11.4795 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8198 26.7233 -12.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2122 26.8789 -12.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1010 25.6691 -12.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5608 25.5546 -10.8394 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2386 24.5128 -10.4686 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.3108 23.5440 -11.4658 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1608 23.5971 -12.8168 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.4197 24.8059 -13.2161 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.6306 29.4884 -13.2297 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.1103 29.3165 -13.3507 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.5643 30.1494 -14.3758 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.0455 30.2455 -15.7299 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.6705 31.3793 -16.2692 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.6913 31.6783 -15.3742 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.6545 30.8684 -14.3390 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 4 1 0 0 0 0 + 2 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 30 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 29 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 1 0 0 0 + 11 22 2 0 0 0 0 + 12 14 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 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0 0 0 0 3 0 0 0 0 0 0 + 104.6559 22.9083 -11.2309 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1163 25.2081 -11.8772 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4762 26.3466 -12.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1694 26.5732 -11.9127 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.7539 27.7068 -12.4882 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8424 28.2774 -12.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8507 29.4712 -13.4634 N 0 0 0 0 0 1 0 0 0 0 0 0 + 102.9183 27.4236 -12.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 18 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 12 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 11 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 13 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 32 0 0 1 0 0 0 0 0999 V2000 + 106.7900 30.5372 -13.3403 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.8529 29.9434 -13.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.0255 30.7771 -14.0950 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.5866 30.1761 -15.1314 O 0 0 0 0 0 0 0 0 0 0 0 0 + 110.6656 30.9091 -15.4502 C 0 0 2 0 0 3 0 0 0 0 0 0 + 110.9947 32.0746 -15.2530 C 0 0 0 0 0 3 0 0 0 0 0 0 + 112.1893 32.4949 -15.6922 C 0 0 0 0 0 3 0 0 0 0 0 0 + 113.1780 31.8246 -16.3191 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.8145 30.5429 -16.7425 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.3273 30.0666 -16.7370 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.1273 28.6837 -13.2819 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2780 27.7247 -12.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1017 27.7951 -13.1113 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.2057 26.6421 -12.7583 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.6117 25.5787 -12.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8187 24.5415 -11.6704 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4755 24.7813 -11.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8497 25.8203 -11.9846 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4502 26.2552 -11.7238 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8083 25.1650 -11.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4525 24.1525 -10.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8089 23.9503 -10.8670 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4574 23.6227 -9.7317 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7078 22.8042 -9.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 + 99.2178 24.2136 -10.1038 N 0 0 0 0 0 2 0 0 0 0 0 0 + 99.4225 25.0422 -11.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.5771 25.9135 -11.5040 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.9219 25.2805 -12.3773 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.7441 26.3229 -12.7719 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 11 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 6 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 5 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 29 1 0 0 0 0 + 13 12 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 22 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 20 2 0 0 0 0 + 20 26 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 23 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 24 2 0 0 0 0 + 25 23 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 2 0 0 0 0 + 28 15 1 0 0 0 0 + 29 28 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 32 0 0 1 0 0 0 0 0999 V2000 + 100.5535 28.8583 -13.1277 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1955 27.9978 -12.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7455 26.8778 -11.9691 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.7868 26.0601 -11.6105 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6094 24.8842 -10.8394 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6758 23.9791 -10.5780 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4834 22.7931 -9.8694 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1345 22.5646 -9.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8692 21.4100 -8.8276 F 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1344 23.4548 -9.6265 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3562 24.5592 -10.3434 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9775 26.5204 -12.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0826 26.0135 -12.0817 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6285 27.8555 -12.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4109 28.8333 -13.0557 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.7840 28.9762 -12.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3219 29.4987 -11.7600 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8891 28.7374 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-8.6870 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4514 19.8575 -8.7338 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0453 19.2539 -9.4406 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.9549 19.8503 -10.1513 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.7684 21.2461 -9.8453 C 0 0 2 0 0 3 0 0 0 0 0 0 + 100.4516 21.9694 -10.8777 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2533 25.5877 -10.5354 S 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5813 25.7500 -11.7896 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.4356 26.8109 -12.4107 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5154 27.5549 -13.0034 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4335 28.7758 -13.7251 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7353 29.2963 -14.3230 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.3565 30.1305 -14.7050 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7793 30.5899 -15.4539 C 0 0 0 0 0 15 0 0 0 0 0 0 + 106.8439 30.4769 -15.6943 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.7305 29.7874 -15.5783 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.1477 29.1387 -14.6745 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 1 1 0 0 0 + 6 7 1 0 0 0 0 + 8 7 2 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-13.6167 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5712 27.1737 -12.4626 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.7131 25.7905 -11.7825 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7479 25.1951 -11.1492 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1580 24.0109 -10.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3836 23.1348 -9.8016 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.9717 21.8736 -9.3737 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2837 21.6028 -9.6766 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9992 22.4499 -10.4644 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4873 23.6671 -10.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1570 24.8582 -11.8676 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2 13 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 13 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 14 1 1 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 16 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 14 1 0 0 0 0 + 22 21 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 35 39 0 0 1 0 0 0 0 0999 V2000 + 100.0582 22.4130 -8.0591 O 0 0 0 0 0 1 0 0 0 0 0 0 + 99.7172 23.0986 -8.6988 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.4744 23.1998 -8.4830 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4136 24.1323 -9.6198 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.7722 25.1451 -10.2219 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5192 25.9441 -10.9976 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.8718 25.6427 -11.1868 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5956 25.2368 -11.2558 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.2615 25.9339 -12.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2930 26.1612 -12.2606 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1209 27.0559 -13.0782 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.3763 26.7011 -13.0595 N 0 0 0 0 0 2 0 0 0 0 0 0 + 108.4840 27.4065 -13.1656 S 0 0 0 0 0 0 0 0 0 0 0 0 + 108.1664 28.3957 -12.3098 O 0 0 0 0 0 0 0 0 0 0 0 0 + 109.7333 26.3032 -13.3899 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.9215 28.7106 -13.9841 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.4020 29.9066 -13.8817 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.7502 30.8856 -14.6106 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.6622 30.4568 -15.8487 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.3723 31.2180 -16.3644 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.8765 30.0131 -17.7466 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.5999 28.7515 -17.5804 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.7048 28.8333 -16.7084 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.1555 29.2070 -16.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.8270 28.2157 -15.2152 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.2718 28.0995 -13.7166 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7787 29.3330 -13.9351 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0121 29.9876 -14.8604 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4306 29.8438 -14.8848 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8778 28.8741 -14.1410 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8608 27.9834 -13.8095 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3459 26.6603 -13.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4685 25.9753 -13.6273 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2559 24.8188 -10.8425 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6964 24.0261 -9.9164 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 3 2 0 0 0 0 + 2 1 1 0 0 0 0 + 4 2 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 7 34 1 0 0 0 0 + 8 34 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 8 1 0 0 0 0 + 11 12 1 6 0 0 0 + 11 10 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 2 0 0 0 0 + 15 13 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 13 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 19 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 16 2 0 0 0 0 + 26 11 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 28 2 0 0 0 0 + 29 30 1 0 0 0 0 + 30 31 1 0 0 0 0 + 31 26 2 0 0 0 0 + 31 32 1 0 0 0 0 + 32 9 1 0 0 0 0 + 33 32 2 0 0 0 0 + 34 35 2 0 0 0 0 + 35 4 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 26 0 0 0 0 0 0 0 0999 V2000 + 101.4047 29.2163 -13.4746 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3770 28.2394 -12.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2715 27.6062 -12.1947 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.6171 26.4606 -11.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8705 25.7615 -10.9035 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0108 26.2951 -11.6783 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7201 25.2194 -11.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0802 24.2545 -10.3112 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7553 23.2345 -9.6866 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1371 23.1497 -9.8451 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.7746 24.1443 -10.5415 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0693 25.0710 -11.2901 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5230 27.3877 -12.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7566 27.6598 -12.6378 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.3546 28.7378 -13.2153 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7337 28.8295 -13.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2588 29.9793 -14.0483 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.6270 30.1199 -14.3168 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.4585 29.0266 -14.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.8327 29.1479 -14.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.5853 28.1929 -14.5049 O 0 0 0 0 0 1 0 0 0 0 0 0 + 110.1114 30.2548 -15.1918 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0122 27.9789 -13.3144 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.6071 27.8089 -13.1289 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 13 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 7 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 6 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 24 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 19 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 23 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 1 0 0 0 0 + 22 20 2 0 0 0 0 + 23 24 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 27 0 0 1 0 0 0 0 0999 V2000 + 110.4195 31.4906 -14.7764 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.1495 31.0632 -15.2697 C 0 0 1 0 0 3 0 0 0 0 0 0 + 109.0250 30.8261 -16.5119 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.2888 30.1482 -16.7023 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0143 30.0549 -15.9682 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.1393 30.2576 -14.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3429 30.1258 -13.6790 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9759 30.1534 -14.4066 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.1398 29.3671 -13.7066 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7736 29.4611 -14.0627 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0798 28.5042 -13.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7966 28.2256 -13.1787 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.4571 26.9640 -12.8697 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.8247 26.2721 -12.2578 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0228 26.3178 -12.2582 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.8892 25.7267 -11.0694 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.4451 24.6415 -10.6728 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.1237 23.6730 -10.2811 S 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2620 22.4773 -9.7201 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8335 21.1298 -9.4036 S 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4497 23.2538 -9.4802 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.5156 24.4491 -9.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8728 25.2641 -9.6647 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7569 27.3115 -12.7255 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.2491 30.7282 -14.3150 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 1 0 0 0 + 2 25 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 25 2 0 0 0 0 + 6 7 1 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2 0 0 0 0 0 0 + 106.5376 28.7675 -13.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.1434 27.5895 -13.6508 N 0 0 0 0 0 1 0 0 0 0 0 0 + 107.2616 30.1488 -14.1482 S 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3920 28.7566 -13.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6914 29.6652 -14.0886 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1460 28.4700 -12.8631 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 2 2 0 0 0 0 + 9 10 1 6 0 0 0 + 9 6 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 12 2 0 0 0 0 + 15 17 1 0 0 0 0 + 15 9 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 5 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 35 38 0 0 1 0 0 0 0 0999 V2000 + 105.8944 22.2972 -10.5859 O 0 0 0 0 0 1 0 0 0 0 0 0 + 107.0512 22.6735 -10.1325 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.7194 22.7180 -9.2649 N 0 0 0 0 0 1 0 0 0 0 0 0 + 109.3996 22.9598 -9.2993 C 0 0 1 0 0 3 0 0 0 0 0 0 + 110.4935 22.6503 -8.8063 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.9196 22.3525 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0 + 101.3961 27.0484 -12.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2990 25.7784 -13.0570 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5745 27.0316 -13.7966 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.9629 27.1694 -14.0297 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.3754 28.1711 -14.6071 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.3169 29.2013 -14.8698 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.2657 29.7266 -15.8131 O 0 0 0 0 0 1 0 0 0 0 0 0 + 106.3319 28.9981 -14.9066 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9748 27.8408 -14.2403 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.1335 25.0143 -12.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.3181 24.9821 -12.7384 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 4 3 1 1 0 0 0 + 4 5 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 4 1 0 0 0 0 + 10 2 1 0 0 0 0 + 11 10 1 6 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 6 0 0 0 + 13 12 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 25 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 19 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 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0 + 106.2449 23.7040 -10.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.2562 25.5757 -13.9409 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.0366 26.5659 -14.1336 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 11 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 12 1 1 0 0 0 + 11 22 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 21 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 12 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 2 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 2 0 0 0 0 + 28 23 2 0 0 0 0 + 28 27 1 0 0 0 0 + 29 6 2 0 0 0 0 + 30 29 1 0 0 0 0 + 30 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 33 0 0 1 0 0 0 0 0999 V2000 + 102.8335 23.6032 -10.3201 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0203 23.7586 -10.6801 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4552 24.8530 -11.3263 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.7517 25.8143 -11.8671 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2158 26.0890 -12.9698 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9275 27.1982 -13.7408 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9853 28.0244 -13.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7904 29.1904 -13.8892 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6839 29.6962 -13.7474 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5986 29.2627 -12.7497 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.8888 28.1479 -12.2815 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1020 27.5223 -12.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6478 26.5636 -11.5435 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.7739 24.8792 -11.9070 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5684 23.8559 -11.9605 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.8505 24.0825 -12.6570 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.6709 23.1664 -12.6076 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.3949 21.9700 -11.9799 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.1976 22.0123 -11.3815 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.2164 22.9921 -11.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0388 23.0146 -10.3756 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9708 22.3739 -9.1227 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3950 21.0365 -9.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3815 20.0262 -9.4545 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.8961 18.6437 -9.5023 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5728 18.4306 -9.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1464 17.2192 -8.8522 F 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7485 19.4251 -8.9219 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1341 20.7167 -8.9837 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 21 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 1 6 0 0 0 + 3 2 1 0 0 0 0 + 4 13 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 12 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 3 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 20 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 23 22 1 0 0 0 0 + 23 29 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 24 1 0 0 0 0 + 25 26 2 0 0 0 0 + 26 28 1 0 0 0 0 + 26 27 1 0 0 0 0 + 29 28 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 33 0 0 1 0 0 0 0 0999 V2000 + 106.1559 22.2051 -12.9368 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9133 23.4970 -12.8935 S 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5480 23.9787 -13.5045 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.9350 24.6952 -13.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.8901 24.3746 -13.5046 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.8120 25.1676 -14.0599 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.3675 26.4447 -14.6408 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.9157 26.5940 -14.0714 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7941 25.7317 -13.8309 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4419 23.5016 -11.5665 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9668 24.7456 -11.1912 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9442 25.2839 -10.6354 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.6424 26.3277 -11.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7664 26.8042 -11.6586 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.6458 28.0609 -12.9629 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5085 28.6901 -13.4106 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5377 28.0566 -12.8846 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1601 28.4499 -13.0039 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.1609 27.7931 -12.3784 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.6101 26.6201 -12.2397 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7565 26.1852 -12.0800 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.6649 26.8801 -12.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6543 24.4451 -9.5683 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9334 23.4277 -9.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5541 22.5223 -8.9106 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5355 20.7617 -9.1640 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.1944 20.4336 -9.7043 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0645 21.5773 -10.5109 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.8320 22.7582 -10.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 10 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 2 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 4 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 6 0 0 0 + 12 23 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 22 1 0 0 0 0 + 18 17 1 0 0 0 0 + 18 19 1 0 0 0 0 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O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.2478 25.4944 -11.9664 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.3416 25.3541 -12.9172 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.3756 24.4368 -12.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.4333 24.3419 -13.5431 F 0 0 0 0 0 0 0 0 0 0 0 0 + 109.4312 23.8603 -11.5003 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.2258 23.9003 -10.6113 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.1348 24.5900 -10.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9147 24.3933 -10.0601 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7706 23.3929 -9.0828 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.1060 22.1169 -9.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8156 21.8267 -9.5010 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4245 20.6274 -10.0410 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2680 19.7738 -10.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8164 18.4972 -10.8010 F 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7931 20.0474 -10.4332 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9958 21.2611 -10.0353 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 22 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 14 1 6 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 13 1 0 0 0 0 + 4 3 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 1 0 0 0 0 + 8 7 1 1 0 0 0 + 8 13 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 12 1 6 0 0 0 + 15 14 1 0 0 0 0 + 15 21 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 19 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 20 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 23 1 0 0 0 0 + 26 25 2 0 0 0 0 + 27 29 2 0 0 0 0 + 27 26 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 30 1 0 0 0 0 + 30 24 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 35 40 0 0 1 0 0 0 0 0999 V2000 + 104.2834 23.5987 -12.3257 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8164 24.4416 -12.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0771 25.7310 -12.0433 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.6594 25.7117 -11.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9188 26.3731 -12.3289 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.5827 26.5296 -11.9305 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.9879 25.8263 -10.9471 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7934 24.9068 -10.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2553 23.8754 -9.5669 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0262 22.7558 -9.2813 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.4265 22.8196 -9.4695 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.8878 24.1578 -9.8916 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1571 24.9252 -10.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3377 26.8162 -12.6769 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6526 26.9505 -13.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8632 28.1450 -13.7460 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.2082 28.4501 -14.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5104 29.6692 -14.5970 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4137 30.3392 -15.0911 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0613 31.2223 -16.2908 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.2687 31.7949 -15.8969 O 0 0 0 0 0 0 0 0 0 0 0 0 + 109.1332 31.2921 -15.2815 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.7659 30.1275 -14.4548 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.2098 27.4671 -13.9631 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.9287 26.2395 -13.4817 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.6283 26.0502 -13.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3625 24.8083 -12.5050 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3456 24.1005 -11.9158 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7391 22.9647 -11.8715 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.0841 21.6399 -11.5819 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6740 20.7940 -10.8949 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.5620 20.6166 -11.7883 C 0 0 2 0 0 3 0 0 0 0 0 0 + 109.2278 19.7141 -11.2354 F 0 0 0 0 0 0 0 0 0 0 0 0 + 109.0462 21.7000 -12.3906 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.7830 23.0337 -12.3499 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 6 0 0 0 + 4 13 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 8 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 3 1 0 0 0 0 + 15 26 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 24 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 23 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 2 0 0 0 0 + 26 27 1 0 0 0 0 + 27 2 1 0 0 0 0 + 27 28 1 0 0 0 0 + 29 28 1 6 0 0 0 + 29 30 1 0 0 0 0 + 30 31 1 0 0 0 0 + 32 33 1 1 0 0 0 + 32 31 1 0 0 0 0 + 34 35 1 0 0 0 0 + 34 32 1 0 0 0 0 + 35 29 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 32 37 0 0 1 0 0 0 0 0999 V2000 + 104.7299 22.7866 -12.6974 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1385 23.7880 -12.8436 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6658 24.0917 -12.0396 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.4133 23.6404 -10.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2907 23.0207 -10.4882 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0844 22.6300 -9.1934 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0314 22.6642 -8.3310 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2180 23.0843 -8.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4858 22.8134 -7.9311 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6585 23.3967 -8.2304 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4963 23.8401 -8.9549 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4927 24.5020 -9.9134 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4128 23.7387 -9.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1309 25.1329 -12.4908 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8278 26.2711 -12.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1364 27.5220 -12.5154 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5669 28.3959 -13.2308 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.8845 28.4658 -13.5881 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.7599 27.3837 -13.4245 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.1669 26.2652 -12.9823 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7859 25.0782 -13.0936 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2456 25.1459 -13.5766 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.2270 24.9617 -12.6697 C 0 0 2 0 0 3 0 0 0 0 0 0 + 107.8757 24.5398 -12.0523 C 0 0 1 0 0 3 0 0 0 0 0 0 + 108.7675 24.4558 -10.6829 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.0247 23.7491 -10.8922 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.9184 23.6263 -9.9203 F 0 0 0 0 0 0 0 0 0 0 0 0 + 108.6052 23.7112 -12.1290 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7820 25.5032 -12.1876 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.2294 29.6137 -14.0334 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1134 29.8279 -14.5100 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1248 29.4276 -13.6316 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 1 0 0 0 + 4 5 2 0 0 0 0 + 4 13 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 8 2 0 0 0 0 + 14 3 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 1 0 0 0 0 + 17 16 1 1 0 0 0 + 18 19 1 1 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 15 2 0 0 0 0 + 21 20 1 0 0 0 0 + 21 2 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 1 0 0 0 + 23 29 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 28 1 6 0 0 0 + 26 25 2 0 0 0 0 + 26 27 1 0 0 0 0 + 28 26 1 0 0 0 0 + 29 24 1 0 0 0 0 + 30 18 1 0 0 0 0 + 31 30 1 0 0 0 0 + 31 32 1 0 0 0 0 + 32 17 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 26 30 0 0 1 0 0 0 0 0999 V2000 + 106.3762 25.7419 -12.8152 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.6777 26.0882 -13.0866 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4188 25.3624 -12.4766 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7530 24.2489 -11.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8711 23.8081 -11.6920 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7330 23.5338 -11.7796 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.4365 22.6444 -10.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1506 21.3967 -10.6486 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.0711 20.5472 -9.6623 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8686 20.7607 -8.9550 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.3700 22.0407 -8.8747 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.5634 22.6238 -8.1120 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.3284 24.1237 -7.7563 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9293 24.8702 -8.1616 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8630 24.6243 -9.3447 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7172 23.1080 -9.5768 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.2960 23.9350 -12.3540 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0095 25.2594 -12.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7265 25.9387 -12.6079 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7015 27.2842 -12.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9084 27.9226 -13.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0751 27.3078 -13.0607 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.1446 25.9693 -12.6977 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6897 29.1810 -13.4761 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2413 29.1521 -13.3083 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.6153 28.0513 -12.7473 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 7 1 1 0 0 0 + 7 8 2 0 0 0 0 + 7 16 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 1 1 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 1 0 0 0 + 16 11 1 0 0 0 0 + 17 6 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 22 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 18 2 0 0 0 0 + 23 3 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 21 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 20 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 31 36 0 0 1 0 0 0 0 0999 V2000 + 105.5720 23.7575 -11.3030 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0379 24.6108 -11.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7302 24.9708 -11.5487 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.9851 24.0780 -10.8197 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.3506 24.5999 -9.5064 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.3838 23.8315 -9.0150 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9566 22.6776 -9.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.5374 22.3763 -8.9091 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.0770 21.4782 -8.8481 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.8718 20.7782 -9.7346 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0594 21.2900 -10.2548 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6853 22.4395 -10.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7982 23.1461 -10.8524 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9778 26.0086 -12.1813 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6967 26.7902 -12.9951 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9980 27.7833 -13.4795 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2231 28.7684 -14.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7851 28.7308 -14.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5547 27.6529 -14.0064 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.9375 26.6053 -13.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6068 25.4729 -12.7331 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.9340 25.3744 -13.0622 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.8625 25.1131 -13.0847 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.3956 24.1391 -12.3799 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.3979 23.8618 -12.5555 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.9763 24.4807 -13.0784 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.5318 25.5259 -13.4270 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.5876 26.0048 -13.7043 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4537 29.9665 -14.5960 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2289 30.1805 -15.2282 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.5338 29.6726 -14.5102 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 14 1 6 0 0 0 + 3 4 1 0 0 0 0 + 4 13 1 1 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 12 7 1 0 0 0 0 + 13 12 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 15 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 2 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 1 0 0 0 + 23 24 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 2 0 0 0 0 + 27 26 1 0 0 0 0 + 28 27 1 0 0 0 0 + 28 23 1 0 0 0 0 + 29 18 1 0 0 0 0 + 30 29 1 0 0 0 0 + 30 31 1 0 0 0 0 + 31 17 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 31 0 0 1 0 0 0 0 0999 V2000 + 99.6913 24.6121 -9.9306 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.6092 25.0669 -10.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5623 26.1829 -11.3136 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6085 26.7624 -11.9315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4009 27.9621 -12.4941 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3052 28.4859 -13.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5097 27.9559 -13.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7794 26.8936 -12.7454 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0501 26.2590 -13.0752 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8068 25.7179 -12.5694 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.5971 26.4338 -13.0659 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5466 25.4849 -13.0661 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7317 24.5194 -12.1742 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8515 24.0315 -11.2681 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8728 24.5254 -11.8881 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6706 26.1774 -12.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7589 24.9187 -11.8435 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8793 24.4591 -10.9574 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.8033 23.7644 -10.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5483 24.5452 -9.4234 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.4566 23.8486 -8.3936 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5102 22.4065 -8.3892 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5687 21.7833 -9.2565 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8012 22.5082 -9.8494 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.3028 28.7354 -14.0633 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3549 29.5724 -14.5599 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2301 29.4830 -14.0694 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 15 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 4 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 2 1 0 0 0 0 + 18 19 1 1 0 0 0 + 19 24 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 7 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 6 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 20 22 0 0 1 0 0 0 0 0999 V2000 + 107.2192 23.7408 -12.1967 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.4880 24.9346 -12.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6155 25.7771 -13.0922 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2794 24.9531 -11.9728 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1768 25.6021 -12.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1714 26.6691 -13.0170 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0272 27.3136 -12.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5237 28.4713 -13.4820 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.9907 28.7265 -13.0384 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3220 28.1906 -12.2924 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8338 27.1226 -11.6802 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2061 26.6434 -12.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9634 25.5495 -11.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4676 24.5396 -10.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0305 24.4068 -10.4893 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.7098 23.1807 -9.7042 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.7079 22.2540 -9.5032 C 0 0 2 0 0 3 0 0 0 0 0 0 + 101.1023 21.0684 -8.8685 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.9100 22.6698 -9.6370 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3612 23.6668 -10.2513 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 4 1 0 0 0 0 + 3 2 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 13 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 12 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 14 20 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 1 0 0 0 + 19 17 1 0 0 0 0 + 20 19 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 25 0 0 1 0 0 0 0 0999 V2000 + 104.3259 29.6582 -17.0113 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.7009 29.3455 -15.8854 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.1486 28.9706 -16.4295 O 0 0 0 0 0 1 0 0 0 0 0 0 + 103.6747 28.5489 -14.9432 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3502 27.9140 -14.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.8941 28.3045 -13.7565 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0680 28.3403 -12.7693 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.7626 29.4313 -12.6174 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6601 30.8265 -13.1345 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.8334 30.1406 -12.1551 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.4719 28.7724 -11.1397 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.9968 28.0617 -12.2248 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.8823 27.5144 -13.0438 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.5668 26.9560 -12.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3440 27.8148 -12.9780 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2409 27.4330 -12.1902 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2255 26.2355 -11.5869 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4201 25.4244 -11.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3304 24.4151 -10.6880 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4518 23.6856 -10.5746 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5246 24.0610 -11.0290 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5651 25.1615 -11.7695 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5957 25.8686 -12.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 13 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 1 0 0 0 + 7 12 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 1 6 0 0 0 + 13 14 1 1 0 0 0 + 13 12 1 0 0 0 0 + 14 23 1 0 0 0 0 + 15 14 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 23 18 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 0 0 0 0 0 0999 V2000 + 109.7957 31.6042 -16.5942 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.2327 32.4435 -15.3498 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.1709 32.6713 -14.3395 C 0 0 0 0 0 1 0 0 0 0 0 0 + 108.0020 31.7518 -14.9435 N 0 0 0 0 0 2 0 0 0 0 0 0 + 108.1135 30.5178 -14.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.3438 29.8542 -14.1432 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.4334 28.4788 -13.7440 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.2445 27.8476 -13.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.8571 26.4546 -13.3464 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5980 26.3163 -13.1018 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0427 27.6488 -13.1879 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6486 27.7853 -13.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0838 28.9339 -13.4108 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.7509 29.1374 -13.3673 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0533 28.1449 -12.8463 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5982 26.9632 -12.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8325 25.9065 -11.7095 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4393 24.6891 -11.3045 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7665 23.7288 -10.5911 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4694 23.9657 -10.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8226 22.9878 -9.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.7361 23.0909 -8.7788 O 0 0 0 0 0 1 0 0 0 0 0 0 + 100.5661 21.8542 -9.0423 O 0 0 0 0 0 0 0 0 0 0 0 0 + 99.7900 25.0304 -10.6939 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4899 26.0123 -11.4898 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8831 26.7619 -12.5994 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.9876 28.5141 -13.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.8976 29.7885 -14.0450 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 28 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 26 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 25 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 23 2 0 0 0 0 + 21 22 1 0 0 0 0 + 24 20 2 0 0 0 0 + 25 24 1 0 0 0 0 + 26 16 2 0 0 0 0 + 27 8 1 0 0 0 0 + 27 11 1 0 0 0 0 + 28 27 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 19 22 0 0 1 0 0 0 0 0999 V2000 + 99.9127 27.8020 -12.0079 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.3369 27.7013 -12.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9522 28.7640 -13.1127 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3512 28.7433 -13.3172 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.0850 27.6543 -12.9745 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4950 26.5518 -12.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1620 26.6170 -12.0981 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2275 25.4873 -11.7023 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5859 25.4247 -11.9708 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1562 26.3694 -12.6652 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5440 26.2621 -12.9594 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.6729 24.6417 -13.3567 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.3017 25.8875 -13.0709 C 0 0 2 0 0 3 0 0 0 0 0 0 + 108.2342 25.2223 -12.0599 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.2391 27.6298 -13.4495 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.3195 28.5820 -12.9468 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2252 28.7992 -13.2283 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5662 27.6203 -13.1881 C 0 0 2 0 0 0 0 0 0 0 0 0 + 105.8292 27.4428 -14.5345 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 7 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 8 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 15 1 6 0 0 0 + 11 10 1 0 0 0 0 + 12 14 1 0 0 0 0 + 13 12 1 6 0 0 0 + 13 11 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 16 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 6 0 0 0 + 18 5 1 0 0 0 0 + 18 10 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 101.1476 29.5860 -12.9122 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.1540 28.5610 -13.1286 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7119 27.5037 -12.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3777 27.4123 -11.9557 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.9750 26.3651 -11.1688 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8935 25.3011 -10.9775 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2034 25.4079 -11.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0931 24.4544 -11.2092 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5277 23.4412 -10.2725 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4706 22.4091 -10.0353 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.5953 22.2004 -9.7639 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.4061 21.1225 -9.8834 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.9227 20.9367 -9.7924 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.0391 20.1108 -10.3113 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9874 20.2631 -10.3172 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.2862 21.5078 -9.8721 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6841 26.5386 -12.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0356 26.5936 -12.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5206 25.7512 -13.5870 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9280 25.7421 -13.9013 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.7759 26.7125 -13.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1778 27.6921 -12.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8874 27.5184 -12.2965 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8174 28.9485 -12.2889 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.8917 29.1074 -12.0059 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.0927 28.9126 -12.7488 N 0 0 0 0 0 2 0 0 0 0 0 0 + 108.9258 28.0006 -13.6861 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.1538 26.8585 -13.7965 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 17 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 1 1 0 0 0 + 10 16 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 2 0 0 0 0 + 14 12 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 1 0 0 0 0 + 17 7 1 0 0 0 0 + 18 23 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 19 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 22 24 1 0 0 0 0 + 24 25 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 27 1 0 0 0 0 + 28 21 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 14 16 0 0 0 0 0 0 0 0999 V2000 + 100.8982 25.7754 -11.0902 N 0 0 0 0 0 1 0 0 0 0 0 0 + 101.0597 26.8788 -11.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1250 27.7483 -12.2639 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8455 28.6815 -12.9127 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1499 28.4064 -13.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1357 29.1153 -13.5606 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.3259 28.5462 -13.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4103 29.2211 -13.9992 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.6771 28.6649 -14.0450 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.8460 27.3475 -13.6492 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.7765 26.7453 -13.0129 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.5169 27.2833 -12.9695 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5150 26.5918 -12.4099 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3208 27.2488 -12.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 14 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 12 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 32 34 0 0 1 0 0 0 0 0999 V2000 + 99.9505 20.1046 -8.7595 C 0 0 0 0 0 1 0 0 0 0 0 0 + 98.6794 20.4482 -8.6573 O 0 0 0 0 0 0 0 0 0 0 0 0 + 98.6065 21.7184 -9.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.5199 22.5454 -9.8436 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.3813 23.8551 -10.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3345 24.6400 -10.7627 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2782 24.7176 -11.2283 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2607 25.6674 -11.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8173 25.0144 -12.0057 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7006 26.4122 -12.6586 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0064 26.7919 -12.6781 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.1383 26.3953 -12.1876 O 0 0 0 0 0 1 0 0 0 0 0 0 + 103.8007 28.0272 -12.9894 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.6670 28.9956 -13.1714 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.1632 28.8824 -13.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.9492 29.5999 -12.4061 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.3121 29.2886 -12.4308 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.8462 28.5057 -13.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.1363 28.3227 -13.9354 O 0 0 0 0 0 0 0 0 0 0 0 0 + 110.4722 27.5633 -14.9841 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.8381 27.9577 -15.1402 C 0 0 0 0 0 3 0 0 0 0 0 0 + 112.0794 27.1532 -16.1883 C 0 0 0 0 0 2 0 0 0 0 0 0 + 113.6140 26.7471 -16.2781 C 0 0 0 0 0 2 0 0 0 0 0 0 + 114.6716 27.6580 -15.7279 C 0 0 0 0 0 2 0 0 0 0 0 0 + 114.3339 28.2439 -14.8938 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.8461 28.5401 -14.9138 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.8730 27.7735 -14.3934 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.6675 27.7653 -14.1397 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.2494 24.4607 -9.4853 C 0 0 0 0 0 3 0 0 0 0 0 0 + 97.1654 23.6802 -9.0267 C 0 0 0 0 0 3 0 0 0 0 0 0 + 97.3871 22.2670 -8.8817 C 0 0 0 0 0 0 0 0 0 0 0 0 + 96.3928 21.4972 -8.2365 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 31 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 29 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 8 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 1 1 0 0 0 + 13 11 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 16 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 21 26 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 18 2 0 0 0 0 + 28 15 2 0 0 0 0 + 29 30 1 0 0 0 0 + 30 31 2 0 0 0 0 + 31 32 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 11 12 0 0 0 0 0 0 0 0999 V2000 + 103.8071 29.3230 -14.1040 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1665 28.5289 -13.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8043 28.6588 -13.2011 N 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0135 27.8093 -12.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8274 28.0052 -12.3249 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7650 26.7304 -11.8541 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4139 25.6960 -10.9931 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4893 24.8682 -10.8566 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.4298 25.3134 -11.7269 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0341 26.4820 -12.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7644 27.3436 -12.9844 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 6 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 26 0 0 0 0 0 0 0 0999 V2000 + 111.7575 30.3378 -18.2091 C 0 0 0 0 0 1 0 0 0 0 0 0 + 111.3582 30.7040 -17.2875 O 0 0 0 0 0 0 0 0 0 0 0 0 + 110.1832 30.6890 -16.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.9634 31.1840 -15.2147 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.8091 30.8668 -14.6719 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.7799 30.4887 -15.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.5406 30.3906 -14.3711 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.0469 29.1498 -14.1302 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8502 28.8765 -13.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9265 29.6285 -13.7566 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7328 27.7148 -13.0326 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5997 27.1566 -12.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4550 27.5466 -12.5016 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6369 26.6054 -11.9045 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.2525 26.7148 -11.6835 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.6116 25.7231 -10.8875 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3527 24.5101 -10.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.6786 23.5691 -9.5835 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.0594 22.9149 -8.8534 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6009 24.4217 -10.7660 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2652 25.4422 -11.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8947 25.4996 -11.8834 S 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0862 30.0689 -16.4752 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.2877 30.2714 -17.0022 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 11 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 22 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 21 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 3 0 0 0 0 + 20 17 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 6 2 0 0 0 0 + 24 3 2 0 0 0 0 + 24 23 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 17 19 0 0 0 0 0 0 0 0999 V2000 + 102.2711 29.0704 -13.6689 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9803 28.1545 -12.9217 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7285 27.7376 -12.4465 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.8481 26.5876 -11.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8284 25.9092 -11.0614 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.1739 24.7187 -10.3939 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4853 24.2481 -10.4065 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.5105 24.9814 -11.0336 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.1363 26.1484 -11.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9044 27.1567 -12.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1874 27.0834 -12.6578 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.0143 28.0508 -13.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1191 29.4463 -13.0821 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.0661 30.0957 -13.7151 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.9031 29.5086 -14.4414 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.7065 28.1634 -14.6354 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.8866 27.4680 -13.9524 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 10 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 9 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 12 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 26 0 0 0 0 0 0 0 0999 V2000 + 106.8518 21.8997 -10.7001 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.9591 23.1139 -11.8251 S 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3725 23.8646 -11.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3514 23.4566 -10.9712 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3781 24.4042 -11.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0068 24.1842 -10.7329 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9678 24.4216 -11.5616 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.6464 24.2708 -11.1375 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.3942 23.7978 -9.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 + 98.1347 23.4681 -9.6693 F 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4412 23.1114 -9.3272 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.7245 23.4854 -9.5987 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.8275 25.4500 -11.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2013 26.7126 -12.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9012 27.0473 -12.3154 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3465 28.1928 -12.8800 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1877 29.0939 -13.4924 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.4957 28.8185 -13.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.3400 29.7466 -14.1512 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.6922 29.6082 -14.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4719 30.5014 -15.1004 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.4180 28.8658 -13.7045 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0037 27.6409 -13.0369 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.0899 25.0310 -12.2318 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 12 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 9 11 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 5 2 0 0 0 0 + 14 15 2 0 0 0 0 + 14 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 18 23 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 20 22 2 0 0 0 0 + 21 20 1 0 0 0 0 + 23 14 1 0 0 0 0 + 24 13 1 0 0 0 0 + 24 3 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 30 0 0 1 0 0 0 0 0999 V2000 + 106.3302 21.7051 -9.4471 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.7203 22.5700 -10.9683 S 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2587 23.4990 -11.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1505 23.2397 -10.6864 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2879 24.3112 -11.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8761 24.2317 -10.7239 C 0 0 1 0 0 3 0 0 0 0 0 0 + 100.9554 24.7311 -11.6181 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.5748 24.5840 -11.2054 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.2680 24.1121 -10.1062 C 0 0 1 0 0 3 0 0 0 0 0 0 + 97.9713 24.1922 -9.5683 F 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1253 23.1532 -9.5301 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.4547 23.3215 -9.8240 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.9123 25.2744 -11.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.3291 26.5125 -12.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1553 26.9817 -12.2000 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5702 28.2605 -12.7326 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3014 28.9961 -13.3418 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6020 28.6339 -13.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5223 29.6173 -13.8133 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8450 29.4065 -14.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.4246 28.4071 -13.8663 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6323 30.3790 -14.7010 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.9141 30.4720 -15.1401 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.6928 30.9343 -13.8069 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0937 27.4204 -12.9104 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.1690 24.7014 -11.8547 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1274 24.9032 -12.9798 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 6 0 0 0 + 6 12 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 6 0 0 0 + 9 11 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 5 2 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 18 25 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 19 1 0 0 0 0 + 22 20 1 0 0 0 0 + 22 24 1 0 0 0 0 + 23 22 1 0 0 0 0 + 23 24 1 0 0 0 0 + 25 14 2 0 0 0 0 + 26 13 1 0 0 0 0 + 26 3 1 0 0 0 0 + 27 26 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 11 12 0 0 0 0 0 0 0 0999 V2000 + 102.0152 29.0059 -13.8531 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6738 28.1492 -12.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5680 28.0469 -12.4304 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.5000 27.0934 -11.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.5841 26.9287 -11.1587 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7932 26.4322 -11.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3248 25.3743 -11.1115 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.5727 24.9397 -11.4249 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2446 25.6131 -12.3737 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6602 26.6917 -12.9544 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4645 27.0640 -12.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 11 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 6 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 23 26 0 0 1 0 0 0 0 0999 V2000 + 105.9671 26.9509 -13.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.7912 28.0390 -13.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5962 28.6801 -13.5394 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.3242 28.2701 -13.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2851 29.0730 -13.5929 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0343 28.8389 -13.0338 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.6537 27.8391 -12.3605 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6638 27.0257 -12.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4928 25.8595 -11.3474 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6938 25.3159 -11.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.7444 24.0659 -10.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9526 23.4017 -10.2541 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.9710 22.1374 -9.6536 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8140 21.6085 -9.1870 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.6464 22.2541 -9.3042 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6702 23.4742 -9.9185 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.6357 26.0578 -11.8242 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9841 27.1624 -12.4081 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.9454 28.9266 -13.8613 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.2333 28.2107 -13.7987 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.2766 29.2823 -13.6708 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.5225 30.4862 -13.2405 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0765 30.1084 -12.9750 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 18 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 16 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 10 2 0 0 0 0 + 18 8 1 0 0 0 0 + 18 17 1 1 0 0 0 + 19 20 1 0 0 0 0 + 19 2 1 0 0 0 0 + 19 23 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 21 24 0 0 1 0 0 0 0 0999 V2000 + 105.9435 27.4535 -12.9186 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.5314 28.5279 -13.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.2451 28.9885 -13.4069 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.0405 28.3528 -13.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9110 29.0702 -13.3374 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7103 28.5889 -12.8176 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.4887 27.4728 -12.2619 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6309 26.8031 -12.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6634 25.4742 -11.6158 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9257 25.1780 -11.3310 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.1312 24.0000 -10.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4129 23.5956 -10.2112 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.6060 22.3786 -9.5592 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.4980 21.5933 -9.2463 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3013 21.9827 -9.4962 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.1608 23.1947 -10.1017 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7321 26.1574 -11.8571 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9138 27.1834 -12.3907 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.4740 29.4813 -13.9383 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.7969 29.6795 -13.3072 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.7583 29.0765 -14.4239 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 18 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 1 0 0 0 + 11 12 2 0 0 0 0 + 11 16 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 10 1 0 0 0 0 + 18 8 1 0 0 0 0 + 18 17 1 1 0 0 0 + 19 2 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 19 1 0 0 0 0 + 21 20 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 26 29 0 0 1 0 0 0 0 0999 V2000 + 100.4963 20.3867 -8.3843 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.6807 20.7346 -8.8162 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8043 21.9921 -9.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1000 22.3781 -9.6774 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3187 23.6047 -10.2989 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2472 24.4425 -10.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4537 25.6510 -11.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5409 26.1956 -11.9387 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.0952 27.3662 -12.5978 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.6273 28.3526 -13.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9801 28.5677 -13.6683 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.0553 27.7190 -13.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9860 26.5766 -13.1694 O 0 0 0 0 0 0 0 0 0 0 0 0 + 107.3386 28.4278 -13.8876 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.4844 27.4334 -13.8866 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.4091 27.5247 -12.7630 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.9888 28.9154 -12.5654 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.0614 29.9710 -12.9666 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.5884 29.5800 -12.9707 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7847 29.3268 -13.8747 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4978 29.2877 -13.5138 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.9030 28.3907 -12.7410 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7277 27.4148 -12.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3618 26.4337 -11.5579 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0184 24.1494 -10.0064 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7947 22.8999 -9.3849 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 25 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 23 1 0 0 0 0 + 9 8 1 6 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 15 1 0 0 0 0 + 14 12 1 0 0 0 0 + 14 19 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 10 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 7 1 0 0 0 0 + 25 26 2 0 0 0 0 + 26 3 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 39 38 0 0 1 0 0 0 0 0999 V2000 + 119.0033 32.2935 -21.6123 C 0 0 0 0 0 1 0 0 0 0 0 0 + 118.5012 34.0171 -20.8836 C 0 0 0 0 0 3 0 0 0 0 0 0 + 117.0563 34.6361 -20.4329 C 0 0 0 0 0 3 0 0 0 0 0 0 + 116.2424 35.7212 -20.1138 C 0 0 0 0 0 1 0 0 0 0 0 0 + 114.6371 35.5525 -18.6865 C 0 0 0 0 0 2 0 0 0 0 0 0 + 114.1246 35.9756 -18.8877 C 0 0 0 0 0 3 0 0 0 0 0 0 + 112.7497 36.0652 -18.4639 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.5582 35.5529 -17.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 + 110.4285 34.7537 -16.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.3904 33.6368 -15.7142 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.2053 32.4555 -15.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.1286 32.0006 -15.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.3830 31.1957 -14.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.7263 30.2455 -14.4596 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.7187 28.9951 -13.9813 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1528 27.8223 -13.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6549 27.6655 -14.1486 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.2361 26.6391 -13.3124 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4073 25.8556 -12.4582 C 0 0 2 0 0 3 0 0 0 0 0 0 + 104.9055 25.3292 -12.4129 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.3360 25.5479 -11.9566 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.8106 25.2621 -11.7752 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7655 24.5058 -11.3271 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.3462 23.9979 -11.5795 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.1476 24.5958 -10.9755 C 0 0 1 0 0 3 0 0 0 0 0 0 + 99.5039 25.6154 -10.8218 S 0 0 0 0 0 1 0 0 0 0 0 0 + 98.8696 23.7089 -10.0514 C 0 0 2 0 0 3 0 0 0 0 0 0 + 97.7461 23.3446 -9.9722 C 0 0 0 0 0 1 0 0 0 0 0 0 + 97.5067 22.2349 -8.6745 C 0 0 0 0 0 1 0 0 0 0 0 0 + 97.7697 21.5494 -8.1221 C 0 0 0 0 0 2 0 0 0 0 0 0 + 98.7692 21.7819 -8.6443 C 0 0 0 0 0 1 0 0 0 0 0 0 + 99.3115 22.8097 -9.6658 C 0 0 1 0 0 3 0 0 0 0 0 0 + 100.3255 22.8825 -10.1102 N 0 0 2 0 0 0 0 0 0 0 0 0 + 100.4377 22.6534 -9.2244 C 0 0 0 0 0 2 0 0 0 0 0 0 + 98.4575 24.8674 -9.9121 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.0524 23.7317 -10.6322 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.7747 23.3452 -11.1349 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5139 25.7005 -11.9435 C 0 0 0 0 0 1 0 0 0 0 0 0 + 104.7382 25.9726 -12.1968 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 3 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 18 1 0 0 0 0 + 17 16 2 0 0 0 0 + 19 18 1 6 0 0 0 + 19 20 1 0 0 0 0 + 19 39 1 0 0 0 0 + 20 39 1 0 0 0 0 + 21 22 3 0 0 0 0 + 23 24 1 6 0 0 0 + 23 37 1 0 0 0 0 + 23 25 1 0 0 0 0 + 25 24 1 6 0 0 0 + 25 36 1 0 0 0 0 + 26 35 1 0 0 0 0 + 27 28 1 1 0 0 0 + 27 35 1 0 0 0 0 + 29 30 1 0 0 0 0 + 31 30 1 0 0 0 0 + 32 27 1 1 0 0 0 + 32 34 1 0 0 0 0 + 33 32 1 0 0 0 0 + 33 34 1 1 0 0 0 + 36 37 1 6 0 0 0 + 36 33 1 0 0 0 0 + 39 38 1 6 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 38 40 0 0 1 0 0 0 0 0999 V2000 + 110.9493 30.2935 -22.7013 C 0 0 0 0 0 15 0 0 0 0 0 0 + 112.2691 32.0404 -21.8603 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.3461 31.9635 -20.4968 C 0 0 0 0 0 3 0 0 0 0 0 0 + 113.2679 32.1122 -19.8199 C 0 0 0 0 0 2 0 0 0 0 0 0 + 113.4398 31.3291 -18.7222 C 0 0 0 0 0 2 0 0 0 0 0 0 + 114.1656 30.8888 -18.1596 C 0 0 0 0 0 2 0 0 0 0 0 0 + 114.3385 29.7464 -17.1973 C 0 0 0 0 0 2 0 0 0 0 0 0 + 113.1367 29.1917 -16.4601 C 0 0 0 0 0 2 0 0 0 0 0 0 + 113.3085 28.0064 -16.0892 C 0 0 0 0 0 2 0 0 0 0 0 0 + 113.8516 27.6211 -15.3833 C 0 0 0 0 0 2 0 0 0 0 0 0 + 113.0680 26.9698 -14.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 + 112.2650 26.5777 -13.7166 C 0 0 0 0 0 0 0 0 0 0 0 0 + 111.5291 26.0242 -12.7190 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.3549 26.2981 -12.9278 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.0580 26.2368 -12.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.0196 25.5147 -12.9284 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.1018 26.9985 -12.6905 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8882 26.0066 -13.3018 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.1304 27.0149 -13.6701 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6042 27.0183 -13.1131 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.4982 26.0254 -12.1862 N 0 0 2 0 0 0 0 0 0 0 0 0 + 103.1724 26.0256 -11.8353 C 0 0 1 0 0 3 0 0 0 0 0 0 + 102.7974 25.4254 -11.2044 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2744 26.4803 -11.9894 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.9071 24.7232 -11.4648 S 0 0 2 0 0 3 0 0 0 0 0 0 + 100.5946 24.6401 -10.8919 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0620 23.4871 -10.5716 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.7383 23.3683 -10.1390 C 0 0 0 0 0 2 0 0 0 0 0 0 + 98.0687 24.4945 -9.8303 C 0 0 0 0 0 2 0 0 0 0 0 0 + 98.6318 25.5145 -10.3380 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.8510 25.6536 -10.9619 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.1145 26.9882 -11.6798 N 0 0 0 0 0 0 0 0 0 0 0 0 + 99.1836 28.0090 -11.8089 C 0 0 0 0 0 3 0 0 0 0 0 0 + 99.3252 28.8453 -11.7553 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.2534 27.3235 -12.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3186 28.3567 -12.7450 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6851 25.1613 -11.4630 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5264 25.0225 -11.9915 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 3 0 0 0 0 + 12 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 17 1 0 0 0 0 + 16 15 2 0 0 0 0 + 18 17 1 1 0 0 0 + 18 38 1 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 20 1 1 0 0 0 + 21 22 1 0 0 0 0 + 21 37 1 0 0 0 0 + 22 23 1 1 0 0 0 + 24 35 1 1 0 0 0 + 24 22 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 23 1 1 0 0 0 + 25 26 1 0 0 0 0 + 26 27 2 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 1 0 0 0 0 + 30 29 1 0 0 0 0 + 31 26 1 0 0 0 0 + 31 30 2 0 0 0 0 + 32 31 1 0 0 0 0 + 33 34 2 0 0 0 0 + 33 32 1 0 0 0 0 + 35 32 1 0 0 0 0 + 36 35 2 0 0 0 0 + 38 37 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 34 36 0 0 1 0 0 0 0 0999 V2000 + 119.7217 30.6879 -18.3609 C 0 0 0 0 0 1 0 0 0 0 0 0 + 117.8902 30.2357 -18.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 + 116.9228 29.9353 -18.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 + 115.2956 30.1009 -17.8761 C 0 0 0 0 0 2 0 0 0 0 0 0 + 114.7642 29.8669 -17.0911 C 0 0 0 0 0 2 0 0 0 0 0 0 + 113.3534 29.5850 -16.7983 C 0 0 0 0 0 3 0 0 0 0 0 0 + 112.6410 29.8136 -15.9056 C 0 0 0 0 0 3 0 0 0 0 0 0 + 111.1388 29.2661 -15.7184 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.6665 29.8262 -14.5785 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.1409 29.5184 -14.2745 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.8482 30.2606 -13.1550 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.0174 29.8660 -12.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.5403 29.9417 -11.1811 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7915 29.0955 -12.4145 N 0 0 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26.9281 -11.7330 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4033 28.1437 -11.2371 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 3 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 12 1 0 0 0 0 + 14 34 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 33 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 18 1 6 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 1 0 0 0 + 23 24 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 22 1 0 0 0 0 + 27 26 1 6 0 0 0 + 28 27 1 0 0 0 0 + 29 28 1 0 0 0 0 + 30 29 3 0 0 0 0 + 31 20 1 0 0 0 0 + 31 28 1 0 0 0 0 + 32 31 2 0 0 0 0 + 33 34 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 36 38 0 0 1 0 0 0 0 0999 V2000 + 120.6001 29.2578 -17.7397 C 0 0 0 0 0 1 0 0 0 0 0 0 + 119.0762 29.1297 -17.8922 C 0 0 0 0 0 3 0 0 0 0 0 0 + 118.2573 28.4364 -17.6849 C 0 0 0 0 0 3 0 0 0 0 0 0 + 116.7540 28.8452 -17.6604 C 0 0 0 0 0 2 0 0 0 0 0 0 + 115.7739 28.3243 -17.3814 C 0 0 0 0 0 2 0 0 0 0 0 0 + 114.5079 28.5900 -16.8230 C 0 0 0 0 0 3 0 0 0 0 0 0 + 113.2892 27.7438 -17.2122 C 0 0 0 0 0 3 0 0 0 0 0 0 + 112.1870 27.8988 -16.9717 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.5534 28.3855 -15.9248 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.4333 28.4164 -15.2325 C 0 0 0 0 0 3 0 0 0 0 0 0 + 109.9085 29.2712 -14.2362 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.9669 29.1107 -13.5486 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.7791 30.0833 -12.5298 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4945 30.1852 -12.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.6564 30.9120 -11.8518 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.3435 29.2899 -12.3594 N 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1112 29.4040 -12.7866 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5490 27.7750 -11.9868 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.5914 26.9790 -11.7656 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5193 25.8647 -11.9615 C 0 0 2 0 0 3 0 0 0 0 0 0 + 103.1264 25.3117 -12.4038 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.5333 25.7843 -12.0230 C 0 0 1 0 0 0 0 0 0 0 0 0 + 102.1904 24.3974 -10.9163 S 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7250 24.6412 -10.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0927 23.5262 -9.9267 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.9082 23.5598 -9.2925 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.3065 24.7792 -9.6821 C 0 0 0 0 0 3 0 0 0 0 0 0 + 98.9751 25.7379 -10.5552 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.1576 25.6919 -11.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5930 26.7439 -11.8531 N 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8382 27.8012 -12.1657 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2268 28.7767 -12.2236 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.6920 26.6573 -12.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9472 27.4627 -13.2074 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2732 27.4343 -11.1545 C 0 0 0 0 0 1 0 0 0 0 0 0 + 106.4937 28.1904 -11.3450 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 15 2 0 0 0 0 + 16 36 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 35 1 0 0 0 0 + 20 19 1 6 0 0 0 + 21 22 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 33 1 6 0 0 0 + 22 20 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 2 0 0 0 0 + 27 26 1 0 0 0 0 + 28 27 2 0 0 0 0 + 29 24 2 0 0 0 0 + 29 28 1 0 0 0 0 + 30 29 1 0 0 0 0 + 31 30 1 0 0 0 0 + 32 31 2 0 0 0 0 + 33 30 1 0 0 0 0 + 34 33 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 38 39 0 0 1 0 0 0 0 0999 V2000 + 116.5699 23.1187 -15.8661 C 0 0 0 0 0 1 0 0 0 0 0 0 + 116.2337 24.3949 -16.4269 C 0 0 0 0 0 2 0 0 0 0 0 0 + 115.9920 25.8580 -16.0566 C 0 0 0 0 0 2 0 0 0 0 0 0 + 115.4502 26.8770 -16.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 + 115.0221 28.2782 -16.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 114.4499 29.5158 -16.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 + 113.7730 30.3959 -16.9511 C 0 0 0 0 0 0 0 0 0 0 0 0 + 113.0043 31.4010 -17.5240 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.1478 32.2724 -17.5034 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.3329 33.5208 -17.3852 C 0 0 0 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24.7727 -9.7883 C 0 0 0 0 0 2 0 0 0 0 0 0 + 99.7109 25.8258 -10.6510 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8611 25.6741 -11.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2268 26.7562 -12.1155 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.4262 27.7777 -12.3564 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.7508 28.5734 -12.6870 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.2293 26.7086 -12.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3721 27.3809 -13.7446 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4328 28.3419 -11.7734 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.6332 29.8008 -12.5442 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 3 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 3 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 17 1 1 0 0 0 + 18 16 1 0 0 0 0 + 18 38 1 0 0 0 0 + 18 19 1 0 0 0 0 + 21 37 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 21 1 6 0 0 0 + 23 22 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 35 1 6 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 1 0 0 0 + 27 28 1 0 0 0 0 + 29 28 1 0 0 0 0 + 30 29 1 0 0 0 0 + 31 26 1 0 0 0 0 + 31 30 2 0 0 0 0 + 32 31 1 0 0 0 0 + 33 32 1 0 0 0 0 + 34 33 2 0 0 0 0 + 35 32 1 0 0 0 0 + 36 35 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 25 26 0 0 0 0 0 0 0 0999 V2000 + 109.6042 32.1619 -18.0871 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.1991 31.2902 -17.4824 O 0 0 0 0 0 0 0 0 0 0 0 0 + 108.2836 30.9838 -16.7427 C 0 0 0 0 0 0 0 0 0 0 0 0 + 108.3060 30.1100 -15.6069 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.1130 29.7600 -14.8997 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.9313 30.1573 -15.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6785 29.8515 -14.7271 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.3437 28.8801 -14.0015 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.1074 28.5605 -13.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0685 29.1438 -13.7583 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1396 27.3314 -12.6195 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.0853 26.8524 -12.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7646 27.2594 -12.2568 O 0 0 0 0 0 1 0 0 0 0 0 0 + 102.2033 25.6681 -11.2309 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2773 25.0245 -10.5737 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.3659 23.7703 -9.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3821 23.4213 -9.0783 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.1436 22.0328 -8.8800 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.2548 21.1945 -8.9686 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0704 20.0159 -8.3791 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0062 19.1620 -8.8002 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.4143 21.6856 -9.4427 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.4397 22.9451 -9.9781 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.0487 30.8743 -16.6104 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.1405 31.5427 -17.0107 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 11 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 19 2 0 0 0 0 + 23 16 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 6 2 0 0 0 0 + 25 3 2 0 0 0 0 + 25 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 39 36 0 0 1 0 0 0 0 0999 V2000 + 104.3840 25.4259 -12.1978 O 0 0 0 0 0 15 0 0 0 0 0 0 + 104.5364 25.2233 -12.0489 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.5589 24.2762 -12.0439 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.8951 23.5439 -11.1633 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.3235 22.3599 -10.9476 O 0 0 0 0 0 1 0 0 0 0 0 0 + 107.1777 24.0696 -11.1374 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.2593 23.8664 -11.3176 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.4631 24.1017 -11.6841 C 0 0 0 0 0 1 0 0 0 0 0 0 + 110.2374 24.2345 -11.4123 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.5318 24.1103 -11.2537 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.7129 22.8956 -11.6882 C 0 0 0 0 0 2 0 0 0 0 0 0 + 113.9148 22.3748 -11.4977 O 0 0 0 0 0 0 0 0 0 0 0 0 + 114.3310 21.9087 -10.9191 C 0 0 0 0 0 1 0 0 0 0 0 0 + 115.3877 19.9278 -10.6382 C 0 0 0 0 0 1 0 0 0 0 0 0 + 115.9470 19.9914 -9.9245 C 0 0 1 0 0 3 0 0 0 0 0 0 + 116.6082 19.0234 -9.2697 C 0 0 0 0 0 3 0 0 0 0 0 0 + 116.1301 18.5456 -9.0434 C 0 0 0 0 0 2 0 0 0 0 0 0 + 116.6672 19.0748 -9.5779 C 0 0 0 0 0 2 0 0 0 0 0 0 + 117.6609 19.6635 -9.2722 F 0 0 0 0 0 0 0 0 0 0 0 0 + 116.5332 19.9933 -10.4151 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.8229 23.2466 -11.9658 C 0 0 1 0 0 3 0 0 0 0 0 0 + 110.1322 24.0389 -11.8919 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.9095 24.2615 -11.3419 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7494 24.6067 -11.1229 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.8471 24.0225 -10.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9994 24.1586 -10.7106 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.0860 23.0131 -10.1354 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3941 21.7398 -9.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0034 20.4771 -8.6134 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0141 19.9372 -8.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0652 18.0780 -7.9335 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8947 17.5146 -7.6204 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.9036 14.8921 -6.5006 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.0491 13.7410 -6.0663 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.4527 14.1211 -6.3905 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.1075 12.2989 -5.7958 F 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3134 15.9775 -7.0509 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.2528 21.8823 -9.6738 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.2694 22.9199 -10.2997 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 23 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 5 1 6 0 0 0 + 7 6 2 0 0 0 0 + 9 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 15 14 1 6 0 0 0 + 15 18 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 19 1 0 0 0 0 + 20 15 1 0 0 0 0 + 20 16 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 11 1 1 0 0 0 + 21 10 1 0 0 0 0 + 22 8 1 1 0 0 0 + 22 9 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 2 0 0 0 0 + 25 39 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 2 0 0 0 0 + 28 29 1 0 0 0 0 + 29 30 1 0 0 0 0 + 30 31 3 0 0 0 0 + 31 32 1 0 0 0 0 + 32 37 1 0 0 0 0 + 33 35 1 0 0 0 0 + 34 36 1 0 0 0 0 + 35 34 1 0 0 0 0 + 38 28 1 0 0 0 0 + 39 38 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 33 0 0 1 0 0 0 0 0999 V2000 + 98.9969 24.3097 -9.8133 C 0 0 0 0 0 1 0 0 0 0 0 0 + 100.1189 24.5378 -10.2709 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.5828 25.5440 -11.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8101 26.5537 -11.2740 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2954 27.7462 -11.9028 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.5294 27.7768 -12.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3871 28.7782 -12.9829 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6087 28.4255 -13.2281 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6078 27.2350 -12.8978 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7751 26.4873 -13.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.6320 25.1683 -12.8288 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9267 27.2541 -13.2324 N 0 0 0 0 0 2 0 0 0 0 0 0 + 107.0688 27.0791 -13.4840 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.2654 27.8036 -13.0926 C 0 0 1 0 0 3 0 0 0 0 0 0 + 109.0260 26.8629 -12.2060 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.6039 25.6604 -13.3263 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.2589 26.1934 -14.0330 N 0 0 0 0 0 0 0 0 0 0 0 0 + 111.1353 25.3075 -14.8983 C 0 0 0 0 0 2 0 0 0 0 0 0 + 112.2638 25.3246 -14.4336 C 0 0 0 0 0 2 0 0 0 0 0 0 + 113.5099 24.3918 -14.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 + 114.6765 24.9032 -14.5884 C 0 0 0 0 0 3 0 0 0 0 0 0 + 115.8325 24.0405 -14.5011 C 0 0 0 0 0 3 0 0 0 0 0 0 + 115.9198 22.8888 -14.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 + 117.0618 22.2933 -14.0934 O 0 0 0 0 0 1 0 0 0 0 0 0 + 114.6181 22.2573 -14.6785 C 0 0 0 0 0 3 0 0 0 0 0 0 + 113.4788 23.1111 -14.8516 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.6406 27.4849 -13.5745 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.2361 28.3987 -13.5337 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3407 26.7361 -12.3235 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.7834 25.5972 -11.7319 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 29 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 29 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 2 0 0 0 0 + 12 10 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 6 0 0 0 + 14 15 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 27 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 25 23 2 0 0 0 0 + 26 25 1 0 0 0 0 + 26 20 2 0 0 0 0 + 27 28 1 0 0 0 0 + 28 14 1 0 0 0 0 + 29 30 1 1 0 0 0 + 30 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 30 33 0 0 1 0 0 0 0 0999 V2000 + 110.2387 20.5066 -12.2950 C 0 0 0 0 0 1 0 0 0 0 0 0 + 110.0609 20.8504 -12.0626 C 0 0 2 0 0 3 0 0 0 0 0 0 + 109.6029 20.2342 -11.7587 O 0 0 0 0 0 0 0 0 0 0 0 0 + 109.0574 20.7564 -11.8140 N 0 0 1 0 0 4 0 0 0 0 0 0 + 108.1409 20.4403 -10.8396 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.8471 19.6359 -10.3363 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.0151 19.9691 -10.4047 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.4657 20.4767 -10.1782 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.6191 21.2478 -10.7454 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.2914 21.7770 -10.8447 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4020 21.5724 -10.2913 O 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4072 22.6101 -11.1836 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.2077 23.4029 -11.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4786 24.5934 -12.0343 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.7213 25.7705 -12.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.1662 27.0535 -13.2230 C 0 0 2 0 0 3 0 0 0 0 0 0 + 105.0363 27.9918 -12.7903 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.6480 28.6634 -12.9950 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9694 29.2167 -13.8675 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.3289 28.0249 -13.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5729 28.4253 -14.4385 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.6011 29.4348 -14.8257 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.2002 29.3957 -13.8457 C 0 0 0 0 0 1 0 0 0 0 0 0 + 101.0415 28.7160 -13.7194 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1944 29.3635 -14.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.3829 25.3584 -11.5910 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8501 26.5690 -11.9713 Cl 0 0 0 0 0 15 0 0 0 0 0 0 + 102.3323 24.7772 -11.1060 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.9010 23.8573 -10.9502 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5859 21.5291 -11.2372 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 4 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 6 0 0 0 + 4 30 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 2 0 0 0 0 + 12 10 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 29 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 26 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 20 16 1 0 0 0 0 + 20 18 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 22 25 1 0 0 0 0 + 23 24 1 0 0 0 0 + 25 19 2 0 0 0 0 + 25 24 1 0 0 0 0 + 26 28 1 0 0 0 0 + 28 29 1 0 0 0 0 + 30 5 1 0 0 0 0 + 30 9 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 18 20 0 0 0 0 0 0 0 0999 V2000 + 100.3891 24.3506 -9.8866 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0752 25.0095 -10.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9453 25.7962 -11.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1915 25.3589 -11.6145 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0810 26.1887 -12.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.3457 25.6273 -12.5175 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.5335 26.3016 -12.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6081 27.6254 -13.1031 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.8584 28.2038 -13.4248 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.9550 27.4757 -13.5981 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.8983 26.0777 -13.3155 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.6740 25.4890 -13.0246 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.7984 27.4062 -12.6643 N 0 0 0 0 0 4 0 0 0 0 0 0 + 102.5316 27.7310 -12.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9213 28.8724 -13.0316 N 0 0 0 0 0 2 0 0 0 0 0 0 + 100.5922 28.7536 -12.7116 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.3285 27.5991 -12.1440 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5323 26.9908 -12.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 3 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 7 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 5 2 0 0 0 0 + 14 18 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 29 0 0 0 0 0 0 0 0999 V2000 + 103.7798 23.8414 -9.1417 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.2425 25.0482 -9.9775 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0217 24.6608 -10.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2973 23.6800 -9.8943 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.0582 23.5940 -9.9953 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.4230 22.7178 -9.1393 F 0 0 0 0 0 0 0 0 0 0 0 0 + 99.4777 24.3429 -10.9591 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.1624 25.3415 -11.5930 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.4538 25.6094 -11.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0685 26.7255 -11.9865 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.2821 27.7221 -12.4690 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8587 28.6703 -13.1228 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.1452 28.7604 -13.3288 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8748 27.7200 -12.8627 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.2707 27.8149 -12.8585 N 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1037 28.6894 -13.5764 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.6910 29.9296 -13.9898 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.6221 30.7994 -14.6051 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.8911 30.5263 -14.8545 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.3808 29.3112 -14.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.8563 29.2798 -14.3033 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.1499 28.2603 -15.9478 S 0 0 1 0 0 0 0 0 0 0 0 0 + 109.6096 29.0080 -17.2806 C 0 0 0 0 0 1 0 0 0 0 0 0 + 111.4838 28.1979 -16.4577 N 0 0 0 0 0 1 0 0 0 0 0 0 + 109.4668 27.1835 -15.6129 O 0 0 0 0 0 1 0 0 0 0 0 0 + 107.5444 28.5200 -13.4944 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3406 26.7014 -12.2093 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 5 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 3 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 14 27 2 0 0 0 0 + 16 26 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 26 2 0 0 0 0 + 22 23 1 6 0 0 0 + 22 25 1 0 0 0 0 + 22 21 1 0 0 0 0 + 24 22 1 0 0 0 0 + 27 10 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 42 47 0 0 1 0 0 0 0 0999 V2000 + 108.6032 31.6286 -13.2437 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.1185 30.8067 -13.9195 C 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6343 30.2742 -13.8404 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.7412 28.9943 -14.4528 C 0 0 1 0 0 3 0 0 0 0 0 0 + 105.9396 27.9168 -14.0774 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.7366 27.8522 -13.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.4375 26.6405 -12.8327 N 0 0 0 0 0 4 0 0 0 0 0 0 + 103.2323 26.3734 -12.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9111 25.2342 -11.6181 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8415 24.2336 -11.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0691 24.0873 -11.6536 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.8955 22.9303 -11.5171 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.4591 21.9511 -10.7653 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.2002 22.0576 -10.1537 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.3768 23.1514 -10.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6141 23.1079 -9.9430 S 0 0 0 0 0 0 0 0 0 0 0 0 + 100.8641 23.3138 -10.3932 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4062 24.1512 -9.1607 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5558 21.4569 -9.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9999 20.6964 -9.1139 C 0 0 0 0 0 2 0 0 0 0 0 0 + 100.0379 21.3568 -8.6133 C 0 0 0 0 0 1 0 0 0 0 0 0 + 102.3090 27.3952 -12.5848 C 0 0 2 0 0 3 0 0 0 0 0 0 + 100.9892 27.4490 -12.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0875 26.5744 -11.5550 C 0 0 0 0 0 1 0 0 0 0 0 0 + 100.6222 28.6094 -12.7530 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6240 29.3568 -13.3757 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6654 28.5845 -13.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9589 28.9254 -13.5334 N 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5537 28.8755 -15.5816 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.9336 28.0176 -16.4328 O 0 0 0 0 0 0 0 0 0 0 0 0 + 106.9667 28.6421 -17.8479 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.8943 29.0222 -18.5226 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.8144 29.6685 -18.4734 C 0 0 0 0 0 2 0 0 0 0 0 0 + 108.5082 29.8358 -15.9375 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.0080 30.7189 -15.0590 C 0 0 1 0 0 3 0 0 0 0 0 0 + 110.0471 31.5849 -15.3589 C 0 0 0 0 0 2 0 0 0 0 0 0 + 110.8094 31.8138 -15.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 + 111.4407 30.9181 -17.0866 C 0 0 0 0 0 2 0 0 0 0 0 0 + 111.7942 31.6365 -17.4843 N 0 0 0 0 0 0 0 0 0 0 0 0 + 113.3798 32.2553 -17.8333 C 0 0 0 0 0 1 0 0 0 0 0 0 + 111.8002 32.5849 -16.0565 C 0 0 0 0 0 2 0 0 0 0 0 0 + 109.8780 32.5031 -16.4494 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 4 5 1 6 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 15 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 15 14 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 18 2 0 0 0 0 + 16 19 1 0 0 0 0 + 17 16 2 0 0 0 0 + 19 21 1 0 0 0 0 + 20 19 2 0 0 0 0 + 22 27 1 6 0 0 0 + 22 8 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 25 23 2 0 0 0 0 + 26 27 2 0 0 0 0 + 26 25 1 0 0 0 0 + 28 6 2 0 0 0 0 + 28 27 1 0 0 0 0 + 29 30 1 6 0 0 0 + 29 4 1 0 0 0 0 + 31 30 1 0 0 0 0 + 32 33 1 0 0 0 0 + 32 31 1 0 0 0 0 + 33 31 1 0 0 0 0 + 34 29 1 0 0 0 0 + 34 35 1 0 0 0 0 + 35 36 1 6 0 0 0 + 35 2 1 0 0 0 0 + 37 36 1 0 0 0 0 + 38 37 1 0 0 0 0 + 39 38 1 0 0 0 0 + 39 41 1 0 0 0 0 + 40 39 1 0 0 0 0 + 41 37 1 0 0 0 0 + 42 37 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 27 23 0 0 1 0 0 0 0 0999 V2000 + 109.8443 23.3229 -12.5148 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.7957 24.2014 -12.1434 O 0 0 0 0 0 15 0 0 0 0 0 0 + 107.5326 24.1266 -12.0229 C 0 0 0 0 0 15 0 0 0 0 0 0 + 109.2140 22.7254 -12.2703 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.1392 25.0943 -12.3089 C 0 0 0 0 0 1 0 0 0 0 0 0 + 105.2619 25.5170 -12.4159 N 0 0 0 0 0 1 0 0 0 0 0 0 + 103.1528 25.4004 -12.1247 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.2988 26.1593 -11.8666 C 0 0 0 0 0 1 0 0 0 0 0 0 + 100.8021 27.0521 -12.2467 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.0069 27.5418 -12.7743 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.3061 28.2605 -13.2020 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.5248 28.2362 -13.3361 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.7028 27.1182 -12.8953 N 0 0 0 0 0 2 0 0 0 0 0 0 + 103.3932 26.3879 -12.6882 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.6727 25.0584 -12.1493 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8422 24.1915 -10.9523 C 0 0 2 0 0 3 0 0 0 0 0 0 + 102.4014 23.7211 -10.2561 C 0 0 0 0 0 2 0 0 0 0 0 0 + 102.7534 22.5504 -9.7302 C 0 0 1 0 0 3 0 0 0 0 0 0 + 103.1897 21.6444 -9.7091 C 0 0 1 0 0 3 0 0 0 0 0 0 + 101.7855 21.0345 -9.6408 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5716 19.6651 -8.8844 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.8996 22.4811 -10.3779 C 0 0 1 0 0 3 0 0 0 0 0 0 + 104.0875 23.6620 -11.1116 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.6372 24.5883 -11.7768 F 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8805 26.6769 -12.7470 C 0 0 0 0 0 1 0 0 0 0 0 0 + 103.5866 25.9404 -12.5278 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.7459 25.5175 -12.6320 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 3 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 26 1 0 0 0 0 + 15 7 1 0 0 0 0 + 15 24 1 0 0 0 0 + 16 15 1 1 0 0 0 + 16 17 1 0 0 0 0 + 18 17 1 6 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 6 0 0 0 + 20 21 1 0 0 0 0 + 22 23 1 6 0 0 0 + 22 18 1 0 0 0 0 + 22 19 1 0 0 0 0 + 23 16 1 0 0 0 0 + 25 14 1 0 0 0 0 + 26 7 1 0 0 0 0 + 27 6 1 0 0 0 0 + 27 5 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 26 27 0 0 1 0 0 0 0 0999 V2000 + 99.7802 22.1477 -9.3655 C 0 0 0 0 0 1 0 0 0 0 0 0 + 100.7636 23.0902 -9.7031 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.9100 23.2616 -10.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2481 22.3612 -10.4525 N 0 0 0 0 0 2 0 0 0 0 0 0 + 102.1830 24.3421 -10.6277 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.3781 25.2098 -10.8024 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6864 26.3282 -11.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7454 27.0686 -11.8356 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.1182 28.0155 -12.4938 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.3877 28.1512 -12.9879 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8143 29.1120 -13.5551 N 0 0 0 0 0 2 0 0 0 0 0 0 + 104.0595 29.0781 -13.8928 C 0 0 0 0 0 2 0 0 0 0 0 0 + 104.8478 28.0094 -14.0261 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.5087 27.0347 -13.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.4362 25.9170 -13.0596 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.7817 25.6884 -13.2850 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.0378 24.8697 -12.8821 C 0 0 0 0 0 1 0 0 0 0 0 0 + 109.0832 25.3167 -13.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.6995 25.0201 -13.3061 C 0 0 0 0 0 3 0 0 0 0 0 0 + 110.8621 24.4407 -14.3287 Cl 0 0 0 0 0 15 0 0 0 0 0 0 + 108.5711 25.7148 -13.5189 C 0 0 1 0 0 3 0 0 0 0 0 0 + 107.2571 26.0129 -13.6009 C 0 0 1 0 0 3 0 0 0 0 0 0 + 106.3446 25.7204 -14.7305 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 103.2480 27.0301 -12.7512 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8301 26.1600 -12.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7902 24.7611 -11.1196 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 3 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 24 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 14 24 1 0 0 0 0 + 16 15 2 0 0 0 0 + 18 19 3 0 0 0 0 + 21 18 1 0 0 0 0 + 21 17 1 1 0 0 0 + 22 23 1 6 0 0 0 + 22 21 1 0 0 0 0 + 22 16 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 7 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 5 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 24 27 0 0 0 0 0 0 0 0999 V2000 + 108.3172 31.6459 -15.4428 N 0 0 0 0 0 1 0 0 0 0 0 0 + 107.9252 30.6481 -14.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 + 109.0269 29.8441 -14.3106 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.8592 28.7063 -13.5733 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.6035 28.3922 -13.0528 C 0 0 0 0 0 3 0 0 0 0 0 0 + 106.4524 29.0827 -13.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.1185 28.5918 -13.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.7119 27.3927 -12.7031 C 0 0 0 0 0 3 0 0 0 0 0 0 + 103.2852 27.4064 -12.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.2683 26.5199 -12.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6078 25.1576 -12.0501 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.7192 24.4844 -11.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6297 23.1480 -11.4553 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.8148 22.3358 -10.7235 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.0629 22.8255 -9.7039 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.4283 24.1392 -9.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 + 99.8195 24.6631 -8.2479 O 0 0 0 0 0 1 0 0 0 0 0 0 + 101.1609 24.9823 -10.1004 C 0 0 0 0 0 3 0 0 0 0 0 0 + 101.0177 26.9494 -12.2275 N 0 0 0 0 0 0 0 0 0 0 0 0 + 100.7363 28.2007 -12.6332 C 0 0 0 0 0 2 0 0 0 0 0 0 + 101.5963 29.0876 -13.0805 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.8650 28.5963 -13.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9658 29.2844 -13.4450 N 0 0 0 0 0 0 0 0 0 0 0 0 + 106.6576 30.1920 -14.2405 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 24 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 19 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 18 1 0 0 0 0 + 13 12 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 9 1 0 0 0 0 + 23 7 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 6 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012221253D + + 29 32 0 0 1 0 0 0 0 0999 V2000 + 99.5927 26.1032 -11.2075 C 0 0 0 0 0 3 0 0 0 0 0 0 + 100.2073 26.5053 -11.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.4511 27.0459 -11.9971 C 0 0 0 0 0 0 0 0 0 0 0 0 + 101.6253 28.3125 -12.5225 C 0 0 0 0 0 3 0 0 0 0 0 0 + 102.9248 28.5940 -12.6146 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.5621 27.4423 -12.2483 N 0 0 0 0 0 0 0 0 0 0 0 0 + 104.9108 27.1471 -12.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9014 28.3122 -12.3035 N 0 0 0 0 0 2 0 0 0 0 0 0 + 105.4732 29.6618 -12.6557 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1991 29.8059 -14.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 + 107.5301 30.2758 -14.2584 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.9095 30.5406 -15.5250 C 0 0 0 0 0 3 0 0 0 0 0 0 + 107.0682 30.3769 -16.6053 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.8200 29.9190 -16.4292 N 0 3 0 0 0 0 0 0 0 0 0 0 + 105.0341 29.7482 -17.3621 O 0 5 0 0 0 0 0 0 0 0 0 0 + 105.3969 29.4496 -15.3569 C 0 0 0 0 0 3 0 0 0 0 0 0 + 105.3228 25.8993 -11.8301 C 0 0 0 0 0 3 0 0 0 0 0 0 + 104.3797 25.0508 -11.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8704 23.9771 -10.4161 N 0 0 0 0 0 0 0 0 0 0 0 0 + 103.8731 23.1245 -9.7482 C 0 0 0 0 0 2 0 0 0 0 0 0 + 103.8547 21.8107 -9.9231 C 0 0 0 0 0 2 0 0 0 0 0 0 + 105.2408 21.1698 -10.0853 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.1737 22.0440 -10.7444 C 0 0 0 0 0 2 0 0 0 0 0 0 + 106.2017 23.4965 -10.4107 C 0 0 2 0 0 3 0 0 0 0 0 0 + 106.8035 23.7569 -8.9877 C 0 0 0 0 0 2 0 0 0 0 0 0 + 107.4342 25.0866 -9.0291 C 0 0 0 0 0 3 0 0 0 0 0 0 + 108.2958 25.3349 -9.6625 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.1223 25.2820 -11.2250 N 0 0 0 0 0 0 0 0 0 0 0 0 + 102.6888 26.4662 -11.8127 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 3 0 0 0 0 + 3 29 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 29 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 17 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 16 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 10 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 24 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 25 1 1 0 0 0 + 26 25 1 0 0 0 0 + 27 26 2 0 0 0 0 + 28 18 2 0 0 0 0 + 29 28 1 0 0 0 0 +M CHG 2 14 1 15 -1 +M END +$$$$ diff --git a/UltraFlow/data/chembl/Q9Y233/Q9Y233_valid_chains.pdb b/UltraFlow/data/chembl/Q9Y233/Q9Y233_valid_chains.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bce8b800d9fcce4089d5ce85e7a1dd08d815f89f --- /dev/null +++ b/UltraFlow/data/chembl/Q9Y233/Q9Y233_valid_chains.pdb @@ -0,0 +1,3170 @@ +REMARK Selection 'index 0 to 3167' +ATOM 1 N ALA A 446 29.573 2.675 43.956 1.00 42.59 N +ATOM 2 HN1 ALA A 446 29.519 3.013 42.974 1.00 0.00 H +ATOM 3 HN2 ALA A 446 28.618 2.644 44.367 1.00 0.00 H +ATOM 4 HN3 ALA A 446 30.171 3.319 44.513 1.00 0.00 H +ATOM 5 CA ALA A 446 30.165 1.308 43.977 1.00 42.13 C +ATOM 6 C ALA A 446 30.262 0.775 45.408 1.00 41.67 C +ATOM 7 O ALA A 446 30.812 1.447 46.285 1.00 42.40 O +ATOM 8 CB ALA A 446 31.543 1.316 43.308 1.00 42.70 C +ATOM 9 N GLY A 447 29.716 -0.426 45.629 1.00 40.60 N +ATOM 10 H GLY A 447 29.264 -0.916 44.831 1.00 0.00 H +ATOM 11 CA GLY A 447 29.721 -1.089 46.938 1.00 38.24 C +ATOM 12 C GLY A 447 28.709 -0.545 47.938 1.00 36.77 C +ATOM 13 O GLY A 447 28.118 0.506 47.725 1.00 36.62 O +ATOM 14 N THR A 448 28.538 -1.259 49.047 1.00 35.32 N +ATOM 15 H THR A 448 29.090 -2.132 49.172 1.00 0.00 H +ATOM 16 CA THR A 448 27.602 -0.860 50.096 1.00 33.55 C +ATOM 17 C THR A 448 28.320 -0.083 51.195 1.00 32.41 C +ATOM 18 O THR A 448 29.316 -0.558 51.746 1.00 32.47 O +ATOM 19 CB THR A 448 26.910 -2.099 50.681 1.00 33.57 C +ATOM 20 OG1 THR A 448 26.221 -2.778 49.620 1.00 34.76 O +ATOM 21 HG1 THR A 448 25.548 -2.170 49.223 1.00 0.00 H +ATOM 22 CG2 THR A 448 25.920 -1.714 51.784 1.00 33.22 C +ATOM 23 N SER A 449 27.826 1.110 51.515 1.00 30.26 N +ATOM 24 H SER A 449 26.988 1.466 51.012 1.00 0.00 H +ATOM 25 CA SER A 449 28.435 1.930 52.557 1.00 29.45 C +ATOM 26 C SER A 449 28.116 1.411 53.959 1.00 28.65 C +ATOM 27 O SER A 449 27.062 0.805 54.188 1.00 26.67 O +ATOM 28 CB SER A 449 27.988 3.388 52.446 1.00 30.54 C +ATOM 29 OG SER A 449 28.407 3.938 51.220 1.00 32.67 O +ATOM 30 HG SER A 449 28.110 4.881 51.164 1.00 0.00 H +ATOM 31 N ILE A 450 29.048 1.636 54.889 1.00 28.25 N +ATOM 32 H ILE A 450 29.889 2.194 54.637 1.00 0.00 H +ATOM 33 CA ILE A 450 28.920 1.121 56.249 1.00 28.49 C +ATOM 34 C ILE A 450 29.117 2.247 57.242 1.00 28.54 C +ATOM 35 O ILE A 450 30.049 3.040 57.101 1.00 28.84 O +ATOM 36 CB ILE A 450 29.938 -0.018 56.557 1.00 28.49 C +ATOM 37 CG1 ILE A 450 29.899 -1.099 55.474 1.00 30.05 C +ATOM 38 CG2 ILE A 450 29.641 -0.633 57.923 1.00 27.96 C +ATOM 39 CD1 ILE A 450 31.031 -2.149 55.577 1.00 33.68 C +ATOM 40 N CYS A 451 28.246 2.321 58.247 1.00 27.71 N +ATOM 41 H CYS A 451 27.463 1.638 58.290 1.00 0.00 H +ATOM 42 CA CYS A 451 28.362 3.340 59.294 1.00 28.23 C +ATOM 43 C CYS A 451 29.655 3.160 60.098 1.00 30.04 C +ATOM 44 O CYS A 451 30.265 2.090 60.066 1.00 29.34 O +ATOM 45 CB CYS A 451 27.160 3.300 60.245 1.00 27.62 C +ATOM 46 SG CYS A 451 27.015 1.816 61.251 1.00 26.12 S +ATOM 47 N THR A 452 30.039 4.219 60.811 1.00 30.95 N +ATOM 48 H THR A 452 29.503 5.104 60.708 1.00 0.00 H +ATOM 49 CA THR A 452 31.178 4.199 61.732 1.00 32.38 C +ATOM 50 C THR A 452 30.751 3.739 63.129 1.00 32.88 C +ATOM 51 O THR A 452 29.568 3.787 63.481 1.00 32.16 O +ATOM 52 CB THR A 452 31.798 5.602 61.877 1.00 32.87 C +ATOM 53 OG1 THR A 452 30.908 6.451 62.625 1.00 34.74 O +ATOM 54 HG1 THR A 452 30.761 6.062 63.524 1.00 0.00 H +ATOM 55 CG2 THR A 452 32.091 6.224 60.519 1.00 34.03 C +ATOM 56 N SER A 453 31.740 3.326 63.933 1.00 33.10 N +ATOM 57 H SER A 453 32.700 3.246 63.541 1.00 0.00 H +ATOM 58 CA SER A 453 31.526 2.983 65.337 1.00 33.52 C +ATOM 59 C SER A 453 30.894 4.146 66.093 1.00 33.14 C +ATOM 60 O SER A 453 29.949 3.962 66.867 1.00 33.18 O +ATOM 61 CB SER A 453 32.867 2.607 66.000 1.00 33.35 C +ATOM 62 N GLU A 454 31.422 5.346 65.862 1.00 33.85 N +ATOM 63 H GLU A 454 32.230 5.422 65.211 1.00 0.00 H +ATOM 64 CA GLU A 454 30.905 6.564 66.492 1.00 34.40 C +ATOM 65 C GLU A 454 29.415 6.752 66.203 1.00 34.32 C +ATOM 66 O GLU A 454 28.629 7.057 67.108 1.00 35.02 O +ATOM 67 CB GLU A 454 31.691 7.789 66.005 1.00 35.33 C +ATOM 68 N GLU A 455 29.033 6.533 64.947 1.00 33.95 N +ATOM 69 H GLU A 455 29.740 6.220 64.251 1.00 0.00 H +ATOM 70 CA GLU A 455 27.645 6.720 64.517 1.00 32.53 C +ATOM 71 C GLU A 455 26.669 5.786 65.211 1.00 31.72 C +ATOM 72 O GLU A 455 25.656 6.234 65.762 1.00 31.16 O +ATOM 73 CB GLU A 455 27.544 6.564 63.001 1.00 32.82 C +ATOM 74 CG GLU A 455 28.046 7.778 62.256 1.00 33.85 C +ATOM 75 CD GLU A 455 28.249 7.557 60.762 1.00 36.33 C +ATOM 76 OE1 GLU A 455 28.437 8.566 60.057 1.00 39.59 O +ATOM 77 OE2 GLU A 455 28.236 6.408 60.272 1.00 35.30 O +ATOM 78 N TRP A 456 26.942 4.484 65.186 1.00 31.30 N +ATOM 79 H TRP A 456 27.809 4.127 64.735 1.00 0.00 H +ATOM 80 CA TRP A 456 25.987 3.568 65.812 1.00 30.96 C +ATOM 81 C TRP A 456 26.000 3.566 67.353 1.00 31.40 C +ATOM 82 O TRP A 456 24.965 3.377 67.973 1.00 29.90 O +ATOM 83 CB TRP A 456 26.034 2.153 65.212 1.00 31.05 C +ATOM 84 CG TRP A 456 27.277 1.351 65.504 1.00 32.78 C +ATOM 85 CD1 TRP A 456 28.335 1.163 64.671 1.00 33.15 C +ATOM 86 CD2 TRP A 456 27.556 0.592 66.691 1.00 34.36 C +ATOM 87 NE1 TRP A 456 29.275 0.346 65.270 1.00 35.69 N +ATOM 88 HE1 TRP A 456 30.182 0.057 64.850 1.00 0.00 H +ATOM 89 CE2 TRP A 456 28.816 -0.021 66.508 1.00 33.54 C +ATOM 90 CE3 TRP A 456 26.863 0.374 67.892 1.00 35.39 C +ATOM 91 CZ2 TRP A 456 29.406 -0.839 67.488 1.00 36.02 C +ATOM 92 CZ3 TRP A 456 27.450 -0.437 68.867 1.00 35.30 C +ATOM 93 CH2 TRP A 456 28.711 -1.032 68.655 1.00 35.20 C +ATOM 94 N GLN A 457 27.164 3.790 67.967 1.00 32.55 N +ATOM 95 H GLN A 457 28.030 3.900 67.402 1.00 0.00 H +ATOM 96 CA GLN A 457 27.237 3.883 69.432 1.00 33.65 C +ATOM 97 C GLN A 457 26.514 5.123 69.933 1.00 33.39 C +ATOM 98 O GLN A 457 25.835 5.072 70.964 1.00 33.65 O +ATOM 99 CB GLN A 457 28.688 3.916 69.919 1.00 34.42 C +ATOM 100 CG GLN A 457 29.502 2.664 69.622 1.00 37.83 C +ATOM 101 CD GLN A 457 30.965 2.850 69.989 1.00 40.45 C +ATOM 102 OE1 GLN A 457 31.411 3.968 70.258 1.00 43.56 O +ATOM 103 NE2 GLN A 457 31.717 1.762 69.994 1.00 42.25 N +ATOM 104 1HE2 GLN A 457 32.727 1.829 70.231 1.00 0.00 H +ATOM 105 2HE2 GLN A 457 31.298 0.839 69.761 1.00 0.00 H +ATOM 106 N GLY A 458 26.650 6.224 69.187 1.00 33.52 N +ATOM 107 H GLY A 458 27.301 6.202 68.377 1.00 0.00 H +ATOM 108 CA GLY A 458 25.917 7.458 69.468 1.00 33.61 C +ATOM 109 C GLY A 458 24.410 7.265 69.412 1.00 33.32 C +ATOM 110 O GLY A 458 23.681 7.741 70.291 1.00 33.71 O +ATOM 111 N LEU A 459 23.934 6.546 68.393 1.00 32.57 N +ATOM 112 H LEU A 459 24.581 6.227 67.644 1.00 0.00 H +ATOM 113 CA LEU A 459 22.507 6.200 68.317 1.00 31.37 C +ATOM 114 C LEU A 459 22.032 5.384 69.532 1.00 32.70 C +ATOM 115 O LEU A 459 20.962 5.639 70.097 1.00 32.12 O +ATOM 116 CB LEU A 459 22.196 5.462 67.007 1.00 30.02 C +ATOM 117 CG LEU A 459 20.735 5.031 66.821 1.00 26.57 C +ATOM 118 CD1 LEU A 459 19.790 6.225 67.032 1.00 25.92 C +ATOM 119 CD2 LEU A 459 20.481 4.355 65.456 1.00 25.94 C +ATOM 120 N MET A 460 22.835 4.404 69.941 1.00 34.62 N +ATOM 121 H MET A 460 23.722 4.225 69.428 1.00 0.00 H +ATOM 122 CA MET A 460 22.497 3.574 71.095 1.00 36.75 C +ATOM 123 C MET A 460 22.215 4.366 72.366 1.00 37.05 C +ATOM 124 O MET A 460 21.357 3.976 73.158 1.00 37.58 O +ATOM 125 CB MET A 460 23.604 2.559 71.366 1.00 37.47 C +ATOM 126 CG MET A 460 23.362 1.233 70.713 1.00 40.35 C +ATOM 127 SD MET A 460 24.570 0.025 71.233 1.00 46.38 S +ATOM 128 CE MET A 460 23.913 -0.456 72.823 1.00 45.04 C +ATOM 129 N GLN A 461 22.932 5.475 72.538 1.00 37.93 N +ATOM 130 H GLN A 461 23.609 5.751 71.799 1.00 0.00 H +ATOM 131 CA GLN A 461 22.805 6.325 73.731 1.00 38.24 C +ATOM 132 C GLN A 461 21.716 7.397 73.597 1.00 39.03 C +ATOM 133 O GLN A 461 21.348 8.045 74.584 1.00 39.49 O +ATOM 134 CB GLN A 461 24.159 6.959 74.081 1.00 38.64 C +ATOM 135 N PHE A 462 21.183 7.570 72.385 1.00 38.79 N +ATOM 136 H PHE A 462 21.516 6.985 71.593 1.00 0.00 H +ATOM 137 CA PHE A 462 20.133 8.573 72.150 1.00 39.04 C +ATOM 138 C PHE A 462 18.862 8.317 72.951 1.00 39.02 C +ATOM 139 O PHE A 462 18.369 7.188 73.055 1.00 38.68 O +ATOM 140 CB PHE A 462 19.788 8.716 70.657 1.00 38.89 C +ATOM 141 CG PHE A 462 18.740 9.772 70.373 1.00 38.79 C +ATOM 142 CD1 PHE A 462 19.098 11.117 70.241 1.00 39.30 C +ATOM 143 CD2 PHE A 462 17.398 9.425 70.265 1.00 38.04 C +ATOM 144 CE1 PHE A 462 18.129 12.095 69.984 1.00 38.53 C +ATOM 145 CE2 PHE A 462 16.418 10.398 70.008 1.00 38.90 C +ATOM 146 CZ PHE A 462 16.789 11.732 69.871 1.00 37.94 C +ATOM 147 N THR A 463 18.338 9.407 73.496 1.00 39.72 N +ATOM 148 H THR A 463 18.851 10.305 73.390 1.00 0.00 H +ATOM 149 CA THR A 463 17.096 9.414 74.227 1.00 40.26 C +ATOM 150 C THR A 463 16.208 10.466 73.579 1.00 40.44 C +ATOM 151 O THR A 463 16.642 11.607 73.372 1.00 41.01 O +ATOM 152 CB THR A 463 17.359 9.786 75.699 1.00 40.78 C +ATOM 153 OG1 THR A 463 18.423 8.965 76.206 1.00 41.96 O +ATOM 154 HG1 THR A 463 18.597 9.199 77.152 1.00 0.00 H +ATOM 155 CG2 THR A 463 16.114 9.595 76.543 1.00 40.20 C +ATOM 156 N LEU A 464 14.980 10.070 73.255 1.00 40.73 N +ATOM 157 H LEU A 464 14.708 9.086 73.453 1.00 0.00 H +ATOM 158 CA LEU A 464 13.993 10.956 72.632 1.00 41.01 C +ATOM 159 C LEU A 464 13.438 11.933 73.661 1.00 40.45 C +ATOM 160 O LEU A 464 12.944 11.496 74.711 1.00 41.39 O +ATOM 161 CB LEU A 464 12.840 10.138 72.046 1.00 40.92 C +ATOM 162 CG LEU A 464 11.783 10.870 71.208 1.00 41.09 C +ATOM 163 CD1 LEU A 464 12.327 11.262 69.831 1.00 40.99 C +ATOM 164 CD2 LEU A 464 10.537 10.009 71.080 1.00 40.80 C +ATOM 165 N PRO A 465 13.505 13.249 73.367 1.00 39.51 N +ATOM 166 CA PRO A 465 12.901 14.244 74.253 1.00 38.93 C +ATOM 167 C PRO A 465 11.454 13.887 74.558 1.00 38.24 C +ATOM 168 O PRO A 465 10.735 13.436 73.677 1.00 37.58 O +ATOM 169 CB PRO A 465 12.975 15.533 73.433 1.00 38.90 C +ATOM 170 CG PRO A 465 14.161 15.337 72.563 1.00 39.64 C +ATOM 171 CD PRO A 465 14.174 13.879 72.212 1.00 39.11 C +ATOM 172 N VAL A 466 11.039 14.100 75.805 1.00 38.82 N +ATOM 173 H VAL A 466 11.659 14.632 76.449 1.00 0.00 H +ATOM 174 CA VAL A 466 9.743 13.618 76.316 1.00 38.55 C +ATOM 175 C VAL A 466 8.505 14.169 75.602 1.00 38.06 C +ATOM 176 O VAL A 466 7.541 13.436 75.385 1.00 37.39 O +ATOM 177 CB VAL A 466 9.633 13.825 77.872 1.00 39.63 C +ATOM 178 CG1 VAL A 466 8.319 13.266 78.421 1.00 39.98 C +ATOM 179 CG2 VAL A 466 10.827 13.177 78.586 1.00 40.49 C +ATOM 180 N ARG A 467 8.533 15.449 75.225 1.00 37.38 N +ATOM 181 H ARG A 467 9.387 16.009 75.420 1.00 0.00 H +ATOM 182 CA ARG A 467 7.402 16.098 74.545 1.00 37.17 C +ATOM 183 C ARG A 467 7.032 15.440 73.209 1.00 35.79 C +ATOM 184 O ARG A 467 5.870 15.468 72.794 1.00 35.67 O +ATOM 185 CB ARG A 467 7.702 17.595 74.326 1.00 38.58 C +ATOM 186 CG ARG A 467 6.690 18.338 73.439 1.00 41.41 C +ATOM 187 CD ARG A 467 7.067 19.816 73.233 1.00 43.83 C +ATOM 188 NE ARG A 467 7.952 20.053 72.080 1.00 44.05 N +ATOM 189 HE ARG A 467 8.971 20.149 72.267 1.00 0.00 H +ATOM 190 CZ ARG A 467 7.543 20.154 70.812 1.00 43.89 C +ATOM 191 NH1 ARG A 467 6.259 20.011 70.510 1.00 44.27 N +ATOM 192 1HH1 ARG A 467 5.566 19.819 71.262 1.00 0.00 H +ATOM 193 2HH1 ARG A 467 5.945 20.090 69.522 1.00 0.00 H +ATOM 194 NH2 ARG A 467 8.424 20.390 69.839 1.00 42.19 N +ATOM 195 1HH2 ARG A 467 9.433 20.496 70.066 1.00 0.00 H +ATOM 196 2HH2 ARG A 467 8.102 20.468 68.853 1.00 0.00 H +ATOM 197 N LEU A 468 8.026 14.858 72.538 1.00 33.74 N +ATOM 198 H LEU A 468 8.969 14.810 72.974 1.00 0.00 H +ATOM 199 CA LEU A 468 7.829 14.286 71.208 1.00 32.27 C +ATOM 200 C LEU A 468 7.179 12.920 71.258 1.00 31.60 C +ATOM 201 O LEU A 468 6.605 12.478 70.275 1.00 29.61 O +ATOM 202 CB LEU A 468 9.147 14.211 70.434 1.00 32.27 C +ATOM 203 CG LEU A 468 9.749 15.566 70.050 1.00 32.78 C +ATOM 204 CD1 LEU A 468 11.001 15.309 69.255 1.00 31.01 C +ATOM 205 CD2 LEU A 468 8.758 16.452 69.269 1.00 32.45 C +ATOM 206 N CYS A 469 7.255 12.261 72.413 1.00 31.74 N +ATOM 207 H CYS A 469 7.779 12.683 73.206 1.00 0.00 H +ATOM 208 CA CYS A 469 6.617 10.956 72.591 1.00 32.04 C +ATOM 209 C CYS A 469 5.121 11.040 72.262 1.00 31.52 C +ATOM 210 O CYS A 469 4.588 10.158 71.594 1.00 33.76 O +ATOM 211 CB CYS A 469 6.862 10.413 74.013 1.00 31.72 C +ATOM 212 SG CYS A 469 8.566 9.912 74.322 1.00 35.62 S +ATOM 213 N LYS A 470 4.463 12.110 72.691 1.00 30.88 N +ATOM 214 H LYS A 470 4.980 12.819 73.250 1.00 0.00 H +ATOM 215 CA LYS A 470 3.040 12.339 72.413 1.00 29.80 C +ATOM 216 C LYS A 470 2.769 12.628 70.930 1.00 29.51 C +ATOM 217 O LYS A 470 1.785 12.161 70.360 1.00 28.43 O +ATOM 218 CB LYS A 470 2.523 13.518 73.263 1.00 30.69 C +ATOM 219 CG LYS A 470 1.025 13.780 73.156 1.00 32.26 C +ATOM 220 N GLU A 471 3.645 13.423 70.323 1.00 27.98 N +ATOM 221 H GLU A 471 4.510 13.694 70.833 1.00 0.00 H +ATOM 222 CA GLU A 471 3.441 13.929 68.972 1.00 27.39 C +ATOM 223 C GLU A 471 3.645 12.847 67.914 1.00 24.37 C +ATOM 224 O GLU A 471 2.949 12.805 66.887 1.00 22.87 O +ATOM 225 CB GLU A 471 4.435 15.062 68.714 1.00 28.22 C +ATOM 226 CG GLU A 471 4.384 16.204 69.739 1.00 33.85 C +ATOM 227 CD GLU A 471 3.070 16.974 69.724 1.00 38.67 C +ATOM 228 OE1 GLU A 471 2.871 17.825 70.624 1.00 42.24 O +ATOM 229 OE2 GLU A 471 2.239 16.750 68.818 1.00 41.20 O +ATOM 230 N ILE A 472 4.639 12.007 68.165 1.00 23.13 N +ATOM 231 H ILE A 472 5.184 12.120 69.044 1.00 0.00 H +ATOM 232 CA ILE A 472 4.996 10.921 67.242 1.00 22.96 C +ATOM 233 C ILE A 472 3.826 9.964 66.942 1.00 22.52 C +ATOM 234 O ILE A 472 3.811 9.314 65.908 1.00 21.38 O +ATOM 235 CB ILE A 472 6.267 10.206 67.727 1.00 22.58 C +ATOM 236 CG1 ILE A 472 6.847 9.323 66.618 0.60 23.80 C +ATOM 237 CG2 ILE A 472 5.987 9.413 69.011 0.60 23.35 C +ATOM 238 CD1 ILE A 472 8.267 8.986 66.837 0.60 23.93 C +ATOM 239 N GLU A 473 2.822 9.905 67.824 1.00 21.99 N +ATOM 240 H GLU A 473 2.833 10.525 68.659 1.00 0.00 H +ATOM 241 CA GLU A 473 1.704 8.972 67.625 1.00 22.50 C +ATOM 242 C GLU A 473 0.706 9.451 66.602 1.00 23.52 C +ATOM 243 O GLU A 473 -0.079 8.650 66.103 1.00 24.58 O +ATOM 244 CB GLU A 473 0.974 8.712 68.959 1.00 22.36 C +ATOM 245 CG GLU A 473 1.841 8.104 70.015 1.00 24.11 C +ATOM 246 CD GLU A 473 2.323 6.710 69.664 1.00 22.98 C +ATOM 247 OE1 GLU A 473 1.555 5.943 69.031 1.00 26.56 O +ATOM 248 OE2 GLU A 473 3.482 6.417 70.007 1.00 23.77 O +ATOM 249 N LEU A 474 0.753 10.739 66.253 1.00 22.31 N +ATOM 250 H LEU A 474 1.536 11.328 66.601 1.00 0.00 H +ATOM 251 CA LEU A 474 -0.260 11.344 65.399 1.00 21.92 C +ATOM 252 C LEU A 474 0.099 11.241 63.911 1.00 21.12 C +ATOM 253 O LEU A 474 1.272 11.338 63.549 1.00 21.01 O +ATOM 254 CB LEU A 474 -0.443 12.811 65.796 1.00 25.02 C +ATOM 255 CG LEU A 474 -0.889 13.031 67.250 1.00 27.90 C +ATOM 256 CD1 LEU A 474 -1.129 14.506 67.513 1.00 28.46 C +ATOM 257 CD2 LEU A 474 -2.126 12.212 67.588 1.00 30.45 C +ATOM 258 N PHE A 475 -0.903 11.043 63.059 1.00 19.86 N +ATOM 259 H PHE A 475 -1.878 11.007 63.418 1.00 0.00 H +ATOM 260 CA PHE A 475 -0.660 10.875 61.629 1.00 20.82 C +ATOM 261 C PHE A 475 0.036 12.084 61.037 1.00 21.51 C +ATOM 262 O PHE A 475 0.935 11.939 60.189 1.00 23.35 O +ATOM 263 CB PHE A 475 -1.971 10.633 60.881 1.00 20.66 C +ATOM 264 CG PHE A 475 -2.510 9.227 61.027 1.00 20.10 C +ATOM 265 CD1 PHE A 475 -3.688 8.989 61.731 1.00 21.11 C +ATOM 266 CD2 PHE A 475 -1.877 8.160 60.409 1.00 21.63 C +ATOM 267 CE1 PHE A 475 -4.192 7.695 61.844 1.00 22.78 C +ATOM 268 CE2 PHE A 475 -2.379 6.866 60.527 1.00 21.64 C +ATOM 269 CZ PHE A 475 -3.551 6.648 61.231 1.00 22.25 C +ATOM 270 N HIS A 476 -0.353 13.269 61.485 1.00 21.42 N +ATOM 271 H HIS A 476 -1.011 13.324 62.288 1.00 0.00 H +ATOM 272 CA HIS A 476 0.136 14.510 60.858 1.00 23.47 C +ATOM 273 C HIS A 476 1.511 14.970 61.356 1.00 22.17 C +ATOM 274 O HIS A 476 1.965 16.029 60.927 1.00 22.65 O +ATOM 275 CB HIS A 476 -0.866 15.647 61.075 1.00 25.72 C +ATOM 276 CG HIS A 476 -1.107 15.956 62.521 1.00 29.66 C +ATOM 277 ND1 HIS A 476 -2.333 15.788 63.124 1.00 33.73 N +ATOM 278 CD2 HIS A 476 -0.270 16.395 63.495 1.00 33.78 C +ATOM 279 CE1 HIS A 476 -2.249 16.124 64.399 1.00 33.79 C +ATOM 280 NE2 HIS A 476 -1.005 16.487 64.653 1.00 35.28 N +ATOM 281 N PHE A 477 2.161 14.217 62.248 1.00 21.06 N +ATOM 282 H PHE A 477 1.709 13.340 62.576 1.00 0.00 H +ATOM 283 CA PHE A 477 3.468 14.562 62.783 1.00 19.16 C +ATOM 284 C PHE A 477 4.420 14.751 61.610 1.00 18.32 C +ATOM 285 O PHE A 477 4.442 13.920 60.693 1.00 19.04 O +ATOM 286 CB PHE A 477 3.985 13.435 63.689 1.00 18.55 C +ATOM 287 CG PHE A 477 5.344 13.699 64.292 1.00 18.52 C +ATOM 288 CD1 PHE A 477 5.512 14.734 65.217 1.00 20.91 C +ATOM 289 CD2 PHE A 477 6.437 12.912 63.950 1.00 20.56 C +ATOM 290 CE1 PHE A 477 6.773 15.004 65.773 1.00 22.47 C +ATOM 291 CE2 PHE A 477 7.697 13.156 64.499 1.00 22.22 C +ATOM 292 CZ PHE A 477 7.856 14.198 65.433 1.00 22.67 C +ATOM 293 N ASP A 478 5.166 15.853 61.643 1.00 18.16 N +ATOM 294 H ASP A 478 5.016 16.531 62.417 1.00 0.00 H +ATOM 295 CA ASP A 478 6.180 16.151 60.647 1.00 17.62 C +ATOM 296 C ASP A 478 7.526 16.006 61.314 1.00 17.49 C +ATOM 297 O ASP A 478 7.824 16.738 62.251 1.00 17.37 O +ATOM 298 CB ASP A 478 6.016 17.596 60.141 1.00 18.06 C +ATOM 299 CG ASP A 478 7.138 18.037 59.168 1.00 18.59 C +ATOM 300 OD1 ASP A 478 7.355 19.270 59.044 1.00 21.54 O +ATOM 301 OD2 ASP A 478 7.782 17.201 58.489 1.00 19.56 O +ATOM 302 N ILE A 479 8.350 15.084 60.805 1.00 17.13 N +ATOM 303 H ILE A 479 8.038 14.491 60.009 1.00 0.00 H +ATOM 304 CA ILE A 479 9.698 14.907 61.370 1.00 16.90 C +ATOM 305 C ILE A 479 10.641 16.051 61.010 1.00 16.40 C +ATOM 306 O ILE A 479 11.712 16.180 61.614 1.00 15.88 O +ATOM 307 CB ILE A 479 10.374 13.588 60.927 1.00 17.36 C +ATOM 308 CG1 ILE A 479 10.742 13.610 59.422 1.00 17.37 C +ATOM 309 CG2 ILE A 479 9.498 12.371 61.308 1.00 17.39 C +ATOM 310 CD1 ILE A 479 11.525 12.389 58.987 1.00 18.21 C +ATOM 311 N GLY A 480 10.245 16.876 60.044 1.00 16.66 N +ATOM 312 H GLY A 480 9.273 16.789 59.683 1.00 0.00 H +ATOM 313 CA GLY A 480 11.128 17.914 59.459 1.00 17.49 C +ATOM 314 C GLY A 480 12.001 18.687 60.446 1.00 17.54 C +ATOM 315 O GLY A 480 13.206 18.821 60.210 1.00 17.86 O +ATOM 316 N PRO A 481 11.413 19.212 61.536 1.00 16.29 N +ATOM 317 CA PRO A 481 12.185 20.115 62.427 1.00 18.13 C +ATOM 318 C PRO A 481 13.165 19.408 63.360 1.00 17.29 C +ATOM 319 O PRO A 481 13.714 20.047 64.252 1.00 17.25 O +ATOM 320 CB PRO A 481 11.092 20.805 63.267 1.00 19.15 C +ATOM 321 CG PRO A 481 9.790 20.548 62.531 1.00 18.75 C +ATOM 322 CD PRO A 481 9.968 19.220 61.858 1.00 17.17 C +ATOM 323 N PHE A 482 13.358 18.100 63.204 1.00 16.85 N +ATOM 324 H PHE A 482 12.984 17.618 62.361 1.00 0.00 H +ATOM 325 CA PHE A 482 14.101 17.330 64.223 1.00 16.38 C +ATOM 326 C PHE A 482 15.184 16.439 63.609 1.00 16.01 C +ATOM 327 O PHE A 482 15.334 15.268 63.994 1.00 16.59 O +ATOM 328 CB PHE A 482 13.130 16.461 65.034 1.00 18.02 C +ATOM 329 CG PHE A 482 11.930 17.202 65.553 1.00 17.74 C +ATOM 330 CD1 PHE A 482 10.683 16.992 64.963 1.00 19.15 C +ATOM 331 CD2 PHE A 482 12.038 18.119 66.602 1.00 20.46 C +ATOM 332 CE1 PHE A 482 9.508 17.642 65.422 1.00 19.58 C +ATOM 333 CE2 PHE A 482 10.881 18.799 67.053 1.00 18.08 C +ATOM 334 CZ PHE A 482 9.612 18.569 66.458 1.00 21.24 C +ATOM 335 N GLU A 483 15.916 16.977 62.629 1.00 16.30 N +ATOM 336 H GLU A 483 15.850 17.997 62.437 1.00 0.00 H +ATOM 337 CA GLU A 483 16.809 16.144 61.825 1.00 16.85 C +ATOM 338 C GLU A 483 17.820 15.287 62.619 1.00 17.23 C +ATOM 339 O GLU A 483 17.973 14.107 62.313 1.00 17.80 O +ATOM 340 CB GLU A 483 17.501 16.955 60.735 1.00 17.14 C +ATOM 341 CG GLU A 483 18.420 16.076 59.873 1.00 18.90 C +ATOM 342 CD GLU A 483 18.915 16.758 58.593 1.00 26.09 C +ATOM 343 OE1 GLU A 483 18.507 17.900 58.284 1.00 26.34 O +ATOM 344 OE2 GLU A 483 19.735 16.135 57.891 1.00 28.53 O +ATOM 345 N ASN A 484 18.454 15.859 63.644 1.00 18.42 N +ATOM 346 H ASN A 484 18.261 16.855 63.872 1.00 0.00 H +ATOM 347 CA ASN A 484 19.423 15.106 64.460 1.00 20.95 C +ATOM 348 C ASN A 484 18.786 13.885 65.119 1.00 20.71 C +ATOM 349 O ASN A 484 19.460 12.921 65.436 1.00 23.27 O +ATOM 350 CB ASN A 484 20.070 16.016 65.529 1.00 21.93 C +ATOM 351 CG ASN A 484 19.085 16.497 66.616 1.00 25.13 C +ATOM 352 OD1 ASN A 484 18.040 17.116 66.325 1.00 29.27 O +ATOM 353 ND2 ASN A 484 19.434 16.247 67.891 1.00 29.92 N +ATOM 354 1HD2 ASN A 484 18.826 16.572 68.670 1.00 0.00 H +ATOM 355 2HD2 ASN A 484 20.312 15.729 68.098 1.00 0.00 H +ATOM 356 N MET A 485 17.473 13.943 65.294 1.00 18.65 N +ATOM 357 H MET A 485 16.943 14.743 64.893 1.00 0.00 H +ATOM 358 CA MET A 485 16.751 12.908 66.039 1.00 18.52 C +ATOM 359 C MET A 485 16.178 11.800 65.138 1.00 19.23 C +ATOM 360 O MET A 485 15.595 10.848 65.661 1.00 18.81 O +ATOM 361 CB MET A 485 15.599 13.534 66.818 1.00 18.81 C +ATOM 362 CG MET A 485 15.996 14.683 67.740 1.00 20.11 C +ATOM 363 SD MET A 485 14.539 15.218 68.617 1.00 23.57 S +ATOM 364 CE MET A 485 15.098 16.825 69.207 1.00 25.66 C +ATOM 365 N TRP A 486 16.323 11.911 63.814 1.00 17.77 N +ATOM 366 H TRP A 486 16.926 12.656 63.411 1.00 0.00 H +ATOM 367 CA TRP A 486 15.619 10.966 62.936 1.00 17.49 C +ATOM 368 C TRP A 486 15.962 9.494 63.208 1.00 17.62 C +ATOM 369 O TRP A 486 15.041 8.694 63.320 1.00 18.09 O +ATOM 370 CB TRP A 486 15.755 11.304 61.458 1.00 16.41 C +ATOM 371 CG TRP A 486 15.128 12.609 61.062 1.00 16.21 C +ATOM 372 CD1 TRP A 486 14.193 13.340 61.756 1.00 16.39 C +ATOM 373 CD2 TRP A 486 15.376 13.325 59.859 1.00 15.00 C +ATOM 374 NE1 TRP A 486 13.872 14.486 61.055 1.00 15.64 N +ATOM 375 HE1 TRP A 486 13.196 15.216 61.360 1.00 0.00 H +ATOM 376 CE2 TRP A 486 14.593 14.499 59.892 1.00 15.68 C +ATOM 377 CE3 TRP A 486 16.220 13.106 58.754 1.00 16.28 C +ATOM 378 CZ2 TRP A 486 14.624 15.452 58.861 1.00 16.73 C +ATOM 379 CZ3 TRP A 486 16.243 14.052 57.736 1.00 17.74 C +ATOM 380 CH2 TRP A 486 15.459 15.214 57.799 1.00 16.20 C +ATOM 381 N PRO A 487 17.271 9.132 63.319 1.00 18.22 N +ATOM 382 CA PRO A 487 17.553 7.712 63.599 1.00 17.88 C +ATOM 383 C PRO A 487 16.946 7.260 64.936 1.00 17.86 C +ATOM 384 O PRO A 487 16.439 6.128 65.041 1.00 17.93 O +ATOM 385 CB PRO A 487 19.096 7.658 63.662 1.00 19.14 C +ATOM 386 CG PRO A 487 19.548 8.824 62.891 1.00 20.48 C +ATOM 387 CD PRO A 487 18.503 9.901 63.041 1.00 19.47 C +ATOM 388 N GLY A 488 17.012 8.136 65.940 1.00 17.89 N +ATOM 389 H GLY A 488 17.494 9.043 65.777 1.00 0.00 H +ATOM 390 CA GLY A 488 16.440 7.878 67.252 1.00 18.12 C +ATOM 391 C GLY A 488 14.944 7.741 67.228 1.00 18.71 C +ATOM 392 O GLY A 488 14.392 6.920 67.935 1.00 19.39 O +ATOM 393 N ILE A 489 14.290 8.532 66.395 1.00 18.50 N +ATOM 394 H ILE A 489 14.817 9.252 65.860 1.00 0.00 H +ATOM 395 CA ILE A 489 12.858 8.421 66.209 1.00 17.50 C +ATOM 396 C ILE A 489 12.502 7.029 65.657 1.00 17.86 C +ATOM 397 O ILE A 489 11.559 6.391 66.111 1.00 17.55 O +ATOM 398 CB ILE A 489 12.344 9.547 65.288 1.00 16.93 C +ATOM 399 CG1 ILE A 489 12.349 10.861 66.063 1.00 19.47 C +ATOM 400 CG2 ILE A 489 10.931 9.225 64.776 1.00 18.69 C +ATOM 401 CD1 ILE A 489 12.063 12.110 65.195 1.00 20.14 C +ATOM 402 N PHE A 490 13.273 6.540 64.698 1.00 15.97 N +ATOM 403 H PHE A 490 14.051 7.117 64.319 1.00 0.00 H +ATOM 404 CA PHE A 490 13.043 5.205 64.170 1.00 15.48 C +ATOM 405 C PHE A 490 13.216 4.131 65.237 1.00 17.34 C +ATOM 406 O PHE A 490 12.358 3.260 65.368 1.00 18.08 O +ATOM 407 CB PHE A 490 13.894 4.914 62.922 1.00 15.65 C +ATOM 408 CG PHE A 490 13.519 3.623 62.260 1.00 14.67 C +ATOM 409 CD1 PHE A 490 12.363 3.540 61.470 1.00 14.21 C +ATOM 410 CD2 PHE A 490 14.297 2.466 62.458 1.00 15.81 C +ATOM 411 CE1 PHE A 490 11.995 2.334 60.914 1.00 14.99 C +ATOM 412 CE2 PHE A 490 13.937 1.252 61.881 1.00 14.87 C +ATOM 413 CZ PHE A 490 12.797 1.179 61.104 1.00 15.39 C +ATOM 414 N VAL A 491 14.302 4.204 66.014 1.00 17.23 N +ATOM 415 H VAL A 491 15.012 4.943 65.838 1.00 0.00 H +ATOM 416 CA VAL A 491 14.504 3.241 67.125 1.00 17.40 C +ATOM 417 C VAL A 491 13.294 3.263 68.048 1.00 17.87 C +ATOM 418 O VAL A 491 12.783 2.207 68.418 1.00 18.26 O +ATOM 419 CB VAL A 491 15.822 3.539 67.910 1.00 17.11 C +ATOM 420 CG1 VAL A 491 15.949 2.628 69.132 1.00 18.77 C +ATOM 421 CG2 VAL A 491 17.058 3.405 66.987 1.00 19.20 C +ATOM 422 N TYR A 492 12.844 4.460 68.413 1.00 17.68 N +ATOM 423 H TYR A 492 13.330 5.311 68.066 1.00 0.00 H +ATOM 424 CA TYR A 492 11.680 4.611 69.292 1.00 17.92 C +ATOM 425 C TYR A 492 10.429 3.935 68.740 1.00 18.14 C +ATOM 426 O TYR A 492 9.742 3.198 69.442 1.00 17.55 O +ATOM 427 CB TYR A 492 11.394 6.093 69.543 1.00 17.88 C +ATOM 428 CG TYR A 492 10.196 6.323 70.417 1.00 18.29 C +ATOM 429 CD1 TYR A 492 10.329 6.289 71.809 1.00 22.33 C +ATOM 430 CD2 TYR A 492 8.941 6.589 69.870 1.00 20.53 C +ATOM 431 CE1 TYR A 492 9.239 6.494 72.633 1.00 24.41 C +ATOM 432 CE2 TYR A 492 7.831 6.800 70.700 1.00 24.06 C +ATOM 433 CZ TYR A 492 8.014 6.759 72.084 1.00 23.89 C +ATOM 434 OH TYR A 492 6.931 6.958 72.904 1.00 28.13 O +ATOM 435 HH TYR A 492 6.547 7.854 72.730 1.00 0.00 H +ATOM 436 N MET A 493 10.144 4.159 67.462 1.00 17.78 N +ATOM 437 H MET A 493 10.760 4.780 66.900 1.00 0.00 H +ATOM 438 CA MET A 493 8.989 3.551 66.842 1.00 16.37 C +ATOM 439 C MET A 493 9.074 2.023 66.795 1.00 16.73 C +ATOM 440 O MET A 493 8.090 1.341 67.056 1.00 16.52 O +ATOM 441 CB MET A 493 8.783 4.128 65.436 1.00 15.62 C +ATOM 442 CG MET A 493 8.479 5.604 65.486 1.00 14.83 C +ATOM 443 SD MET A 493 8.041 6.307 63.872 1.00 16.77 S +ATOM 444 CE MET A 493 9.554 6.055 62.925 1.00 13.90 C +ATOM 445 N VAL A 494 10.236 1.486 66.448 1.00 15.86 N +ATOM 446 H VAL A 494 11.018 2.104 66.150 1.00 0.00 H +ATOM 447 CA VAL A 494 10.436 0.022 66.478 1.00 17.55 C +ATOM 448 C VAL A 494 10.202 -0.500 67.896 1.00 18.07 C +ATOM 449 O VAL A 494 9.484 -1.495 68.097 1.00 18.12 O +ATOM 450 CB VAL A 494 11.827 -0.375 65.992 1.00 17.22 C +ATOM 451 CG1 VAL A 494 12.083 -1.877 66.181 1.00 17.62 C +ATOM 452 CG2 VAL A 494 11.967 -0.021 64.500 1.00 18.80 C +ATOM 453 N HIS A 495 10.796 0.174 68.879 1.00 18.31 N +ATOM 454 H HIS A 495 11.365 1.019 68.670 1.00 0.00 H +ATOM 455 CA HIS A 495 10.638 -0.289 70.254 1.00 20.00 C +ATOM 456 C HIS A 495 9.198 -0.227 70.738 1.00 19.94 C +ATOM 457 O HIS A 495 8.754 -1.153 71.440 1.00 21.19 O +ATOM 458 CB HIS A 495 11.522 0.487 71.198 1.00 19.85 C +ATOM 459 CG HIS A 495 12.959 0.101 71.119 1.00 22.52 C +ATOM 460 ND1 HIS A 495 13.947 0.775 71.803 1.00 25.70 N +ATOM 461 CD2 HIS A 495 13.573 -0.896 70.440 1.00 24.83 C +ATOM 462 CE1 HIS A 495 15.112 0.202 71.549 1.00 22.96 C +ATOM 463 NE2 HIS A 495 14.912 -0.805 70.717 1.00 24.77 N +ATOM 464 N ARG A 496 8.464 0.825 70.370 1.00 19.14 N +ATOM 465 H ARG A 496 8.893 1.575 69.792 1.00 0.00 H +ATOM 466 CA ARG A 496 7.054 0.934 70.774 1.00 21.11 C +ATOM 467 C ARG A 496 6.172 -0.082 70.074 1.00 21.18 C +ATOM 468 O ARG A 496 5.276 -0.636 70.695 1.00 21.22 O +ATOM 469 CB ARG A 496 6.485 2.321 70.490 1.00 22.38 C +ATOM 470 CG ARG A 496 7.005 3.477 71.320 0.60 25.71 C +ATOM 471 CD ARG A 496 6.072 3.730 72.502 0.60 31.40 C +ATOM 472 NE ARG A 496 6.606 3.022 73.650 0.60 32.95 N +ATOM 473 HE ARG A 496 7.605 2.738 73.604 1.00 0.00 H +ATOM 474 CZ ARG A 496 5.941 2.701 74.755 0.60 31.76 C +ATOM 475 NH1 ARG A 496 4.659 3.002 74.923 0.60 32.70 N +ATOM 476 1HH1 ARG A 496 4.141 3.506 74.175 1.00 0.00 H +ATOM 477 2HH1 ARG A 496 4.173 2.734 75.802 1.00 0.00 H +ATOM 478 NH2 ARG A 496 6.584 2.060 75.700 0.60 30.88 N +ATOM 479 1HH2 ARG A 496 7.587 1.816 75.573 1.00 0.00 H +ATOM 480 2HH2 ARG A 496 6.091 1.795 76.577 1.00 0.00 H +ATOM 481 N SER A 497 6.394 -0.310 68.773 1.00 19.17 N +ATOM 482 H SER A 497 7.188 0.164 68.296 1.00 0.00 H +ATOM 483 CA SER A 497 5.530 -1.221 68.012 1.00 20.07 C +ATOM 484 C SER A 497 5.880 -2.679 68.245 1.00 22.07 C +ATOM 485 O SER A 497 4.986 -3.530 68.327 1.00 23.41 O +ATOM 486 CB SER A 497 5.627 -0.936 66.504 1.00 19.52 C +ATOM 487 OG SER A 497 4.773 -1.785 65.754 1.00 20.31 O +ATOM 488 HG SER A 497 3.836 -1.643 66.039 1.00 0.00 H +ATOM 489 N CYS A 498 7.186 -2.961 68.314 1.00 23.06 N +ATOM 490 H CYS A 498 7.855 -2.170 68.405 1.00 0.00 H +ATOM 491 CA CYS A 498 7.728 -4.327 68.268 1.00 26.02 C +ATOM 492 C CYS A 498 8.329 -4.803 69.601 1.00 26.76 C +ATOM 493 O CYS A 498 8.547 -6.018 69.781 1.00 27.98 O +ATOM 494 CB CYS A 498 8.795 -4.424 67.171 1.00 25.68 C +ATOM 495 SG CYS A 498 8.227 -3.941 65.502 1.00 31.96 S +ATOM 496 N GLY A 499 8.602 -3.872 70.520 1.00 27.59 N +ATOM 497 H GLY A 499 8.350 -2.884 70.317 1.00 0.00 H +ATOM 498 CA GLY A 499 9.245 -4.184 71.809 1.00 29.54 C +ATOM 499 C GLY A 499 10.724 -3.867 71.846 1.00 30.86 C +ATOM 500 O GLY A 499 11.416 -3.970 70.827 1.00 29.34 O +ATOM 501 N THR A 500 11.227 -3.500 73.025 1.00 32.01 N +ATOM 502 H THR A 500 10.601 -3.458 73.854 1.00 0.00 H +ATOM 503 CA THR A 500 12.647 -3.154 73.178 1.00 34.72 C +ATOM 504 C THR A 500 13.612 -4.336 72.983 1.00 35.51 C +ATOM 505 O THR A 500 14.812 -4.136 72.765 1.00 37.57 O +ATOM 506 CB THR A 500 12.935 -2.442 74.524 1.00 35.39 C +ATOM 507 OG1 THR A 500 12.657 -3.348 75.603 1.00 37.84 O +ATOM 508 HG1 THR A 500 12.839 -2.898 76.466 1.00 0.00 H +ATOM 509 CG2 THR A 500 12.075 -1.183 74.670 1.00 35.76 C +ATOM 510 N SER A 501 13.096 -5.561 73.042 1.00 36.30 N +ATOM 511 H SER A 501 12.079 -5.677 73.228 1.00 0.00 H +ATOM 512 CA SER A 501 13.933 -6.752 72.850 1.00 37.30 C +ATOM 513 C SER A 501 13.688 -7.474 71.522 1.00 37.22 C +ATOM 514 O SER A 501 14.161 -8.595 71.333 1.00 38.43 O +ATOM 515 CB SER A 501 13.766 -7.728 74.025 1.00 38.08 C +ATOM 516 OG SER A 501 14.281 -7.174 75.227 1.00 40.48 O +ATOM 517 HG SER A 501 14.161 -7.822 75.966 1.00 0.00 H +ATOM 518 N CYS A 502 12.958 -6.840 70.605 1.00 36.97 N +ATOM 519 H CYS A 502 12.584 -5.893 70.819 1.00 0.00 H +ATOM 520 CA CYS A 502 12.670 -7.446 69.303 1.00 36.79 C +ATOM 521 C CYS A 502 13.960 -7.656 68.505 1.00 35.11 C +ATOM 522 O CYS A 502 14.169 -8.716 67.905 1.00 36.33 O +ATOM 523 CB CYS A 502 11.688 -6.578 68.514 1.00 36.94 C +ATOM 524 SG CYS A 502 11.434 -7.084 66.784 1.00 39.89 S +ATOM 525 N PHE A 503 14.808 -6.636 68.498 1.00 33.06 N +ATOM 526 H PHE A 503 14.535 -5.755 68.979 1.00 0.00 H +ATOM 527 CA PHE A 503 16.102 -6.702 67.845 1.00 31.33 C +ATOM 528 C PHE A 503 17.214 -6.491 68.881 1.00 31.41 C +ATOM 529 O PHE A 503 17.039 -5.742 69.846 1.00 31.36 O +ATOM 530 CB PHE A 503 16.214 -5.615 66.766 1.00 31.44 C +ATOM 531 CG PHE A 503 15.180 -5.708 65.673 1.00 30.28 C +ATOM 532 CD1 PHE A 503 15.074 -6.841 64.875 1.00 29.94 C +ATOM 533 CD2 PHE A 503 14.333 -4.637 65.410 1.00 31.34 C +ATOM 534 CE1 PHE A 503 14.128 -6.904 63.855 1.00 30.73 C +ATOM 535 CE2 PHE A 503 13.397 -4.704 64.391 1.00 30.16 C +ATOM 536 CZ PHE A 503 13.301 -5.829 63.610 1.00 29.92 C +ATOM 537 N GLU A 504 18.349 -7.159 68.686 1.00 31.10 N +ATOM 538 H GLU A 504 18.378 -7.925 67.983 1.00 0.00 H +ATOM 539 CA GLU A 504 19.551 -6.834 69.443 1.00 31.32 C +ATOM 540 C GLU A 504 19.895 -5.368 69.163 1.00 30.62 C +ATOM 541 O GLU A 504 20.041 -4.974 68.005 1.00 29.46 O +ATOM 542 CB GLU A 504 20.708 -7.753 69.041 1.00 32.57 C +ATOM 543 CG GLU A 504 20.382 -9.255 69.172 1.00 36.87 C +ATOM 544 CD GLU A 504 21.472 -10.155 68.611 1.00 41.33 C +ATOM 545 OE1 GLU A 504 22.640 -10.027 69.051 1.00 42.74 O +ATOM 546 OE2 GLU A 504 21.158 -10.992 67.728 1.00 44.42 O +ATOM 547 N LEU A 505 20.018 -4.567 70.219 1.00 29.19 N +ATOM 548 H LEU A 505 20.018 -4.981 71.173 1.00 0.00 H +ATOM 549 CA LEU A 505 20.153 -3.121 70.068 1.00 27.68 C +ATOM 550 C LEU A 505 21.360 -2.690 69.227 1.00 27.44 C +ATOM 551 O LEU A 505 21.245 -1.784 68.395 1.00 26.76 O +ATOM 552 CB LEU A 505 20.141 -2.423 71.438 1.00 27.94 C +ATOM 553 CG LEU A 505 20.115 -0.890 71.431 1.00 28.33 C +ATOM 554 CD1 LEU A 505 18.882 -0.364 70.671 1.00 29.20 C +ATOM 555 CD2 LEU A 505 20.173 -0.337 72.849 1.00 31.21 C +ATOM 556 N GLU A 506 22.503 -3.345 69.421 1.00 26.76 N +ATOM 557 H GLU A 506 22.534 -4.113 70.122 1.00 0.00 H +ATOM 558 CA GLU A 506 23.721 -3.013 68.672 1.00 26.59 C +ATOM 559 C GLU A 506 23.563 -3.266 67.183 1.00 25.25 C +ATOM 560 O GLU A 506 23.947 -2.412 66.382 1.00 24.66 O +ATOM 561 CB GLU A 506 24.950 -3.770 69.205 1.00 27.31 C +ATOM 562 CG GLU A 506 25.289 -3.437 70.652 1.00 29.77 C +ATOM 563 N LYS A 507 22.978 -4.411 66.816 1.00 24.43 N +ATOM 564 H LYS A 507 22.698 -5.096 67.546 1.00 0.00 H +ATOM 565 CA LYS A 507 22.723 -4.721 65.401 1.00 22.99 C +ATOM 566 C LYS A 507 21.717 -3.735 64.815 1.00 21.90 C +ATOM 567 O LYS A 507 21.891 -3.279 63.684 1.00 21.97 O +ATOM 568 CB LYS A 507 22.236 -6.165 65.192 1.00 24.39 C +ATOM 569 CG LYS A 507 23.217 -7.226 65.740 1.00 25.69 C +ATOM 570 CD LYS A 507 22.724 -8.640 65.478 1.00 30.74 C +ATOM 571 CE LYS A 507 23.820 -9.644 65.848 1.00 30.68 C +ATOM 572 NZ LYS A 507 23.535 -11.043 65.404 1.00 34.60 N +ATOM 573 HZ1 LYS A 507 22.653 -11.373 65.845 1.00 0.00 H +ATOM 574 HZ2 LYS A 507 23.435 -11.063 64.369 1.00 0.00 H +ATOM 575 HZ3 LYS A 507 24.320 -11.663 65.690 1.00 0.00 H +ATOM 576 N LEU A 508 20.689 -3.379 65.586 1.00 21.93 N +ATOM 577 H LEU A 508 20.607 -3.768 66.547 1.00 0.00 H +ATOM 578 CA LEU A 508 19.670 -2.442 65.091 1.00 21.83 C +ATOM 579 C LEU A 508 20.272 -1.063 64.818 1.00 21.71 C +ATOM 580 O LEU A 508 19.986 -0.433 63.785 1.00 20.63 O +ATOM 581 CB LEU A 508 18.495 -2.344 66.076 1.00 21.26 C +ATOM 582 CG LEU A 508 17.370 -1.350 65.720 1.00 19.75 C +ATOM 583 CD1 LEU A 508 16.670 -1.759 64.423 1.00 22.26 C +ATOM 584 CD2 LEU A 508 16.370 -1.194 66.886 1.00 20.03 C +ATOM 585 N CYS A 509 21.134 -0.599 65.716 1.00 21.98 N +ATOM 586 H CYS A 509 21.364 -1.175 66.551 1.00 0.00 H +ATOM 587 CA CYS A 509 21.766 0.713 65.548 1.00 22.84 C +ATOM 588 C CYS A 509 22.742 0.716 64.380 1.00 21.89 C +ATOM 589 O CYS A 509 22.755 1.679 63.585 1.00 21.94 O +ATOM 590 CB CYS A 509 22.418 1.201 66.849 1.00 23.26 C +ATOM 591 SG CYS A 509 21.206 1.592 68.126 1.00 27.53 S +ATOM 592 N ARG A 510 23.550 -0.351 64.241 1.00 21.50 N +ATOM 593 H ARG A 510 23.580 -1.076 64.986 1.00 0.00 H +ATOM 594 CA ARG A 510 24.393 -0.501 63.042 1.00 21.42 C +ATOM 595 C ARG A 510 23.553 -0.482 61.767 1.00 20.85 C +ATOM 596 O ARG A 510 23.887 0.225 60.816 1.00 20.58 O +ATOM 597 CB ARG A 510 25.178 -1.821 63.045 1.00 22.33 C +ATOM 598 CG ARG A 510 26.398 -1.855 63.953 1.00 26.44 C +ATOM 599 CD ARG A 510 27.205 -3.150 63.725 1.00 30.80 C +ATOM 600 NE ARG A 510 28.046 -3.431 64.892 1.00 32.85 N +ATOM 601 HE ARG A 510 28.965 -2.948 64.954 1.00 0.00 H +ATOM 602 CZ ARG A 510 27.713 -4.264 65.881 1.00 36.16 C +ATOM 603 NH1 ARG A 510 26.576 -4.958 65.841 1.00 34.18 N +ATOM 604 1HH1 ARG A 510 25.932 -4.855 65.031 1.00 0.00 H +ATOM 605 2HH1 ARG A 510 26.332 -5.602 66.620 1.00 0.00 H +ATOM 606 NH2 ARG A 510 28.535 -4.427 66.913 1.00 37.29 N +ATOM 607 1HH2 ARG A 510 29.435 -3.906 66.949 1.00 0.00 H +ATOM 608 2HH2 ARG A 510 28.278 -5.075 67.685 1.00 0.00 H +ATOM 609 N PHE A 511 22.488 -1.292 61.752 1.00 19.40 N +ATOM 610 H PHE A 511 22.295 -1.883 62.586 1.00 0.00 H +ATOM 611 CA PHE A 511 21.583 -1.375 60.599 1.00 19.29 C +ATOM 612 C PHE A 511 21.043 0.008 60.235 1.00 18.60 C +ATOM 613 O PHE A 511 21.140 0.421 59.083 1.00 18.14 O +ATOM 614 CB PHE A 511 20.416 -2.335 60.863 1.00 19.95 C +ATOM 615 CG PHE A 511 19.543 -2.538 59.677 1.00 18.09 C +ATOM 616 CD1 PHE A 511 19.895 -3.426 58.676 1.00 18.64 C +ATOM 617 CD2 PHE A 511 18.347 -1.825 59.562 1.00 18.86 C +ATOM 618 CE1 PHE A 511 19.060 -3.620 57.555 1.00 18.95 C +ATOM 619 CE2 PHE A 511 17.503 -2.006 58.440 1.00 18.74 C +ATOM 620 CZ PHE A 511 17.849 -2.899 57.445 1.00 17.56 C +ATOM 621 N ILE A 512 20.460 0.702 61.212 1.00 17.97 N +ATOM 622 H ILE A 512 20.415 0.310 62.174 1.00 0.00 H +ATOM 623 CA ILE A 512 19.880 2.026 60.926 1.00 17.18 C +ATOM 624 C ILE A 512 20.919 3.000 60.372 1.00 17.80 C +ATOM 625 O ILE A 512 20.676 3.701 59.382 1.00 17.93 O +ATOM 626 CB ILE A 512 19.196 2.616 62.149 1.00 17.66 C +ATOM 627 CG1 ILE A 512 17.944 1.812 62.476 1.00 15.91 C +ATOM 628 CG2 ILE A 512 18.873 4.100 61.931 1.00 17.79 C +ATOM 629 CD1 ILE A 512 17.479 2.043 63.898 1.00 16.63 C +ATOM 630 N MET A 513 22.089 3.073 61.009 1.00 18.51 N +ATOM 631 H MET A 513 22.304 2.437 61.803 1.00 0.00 H +ATOM 632 CA MET A 513 23.057 4.066 60.565 1.00 19.27 C +ATOM 633 C MET A 513 23.707 3.716 59.209 1.00 18.39 C +ATOM 634 O MET A 513 23.988 4.615 58.405 1.00 18.61 O +ATOM 635 CB MET A 513 24.098 4.350 61.665 1.00 19.34 C +ATOM 636 CG MET A 513 23.495 4.906 62.948 1.00 20.92 C +ATOM 637 SD MET A 513 22.434 6.376 62.721 1.00 22.48 S +ATOM 638 CE MET A 513 23.658 7.603 62.272 1.00 23.29 C +ATOM 639 N SER A 514 23.849 2.431 58.907 1.00 18.67 N +ATOM 640 H SER A 514 23.676 1.705 59.631 1.00 0.00 H +ATOM 641 CA SER A 514 24.249 2.034 57.553 1.00 18.85 C +ATOM 642 C SER A 514 23.148 2.294 56.497 1.00 18.81 C +ATOM 643 O SER A 514 23.438 2.728 55.385 1.00 20.65 O +ATOM 644 CB SER A 514 24.720 0.580 57.538 1.00 19.31 C +ATOM 645 OG SER A 514 25.932 0.503 58.282 1.00 21.51 O +ATOM 646 HG SER A 514 26.257 -0.432 58.286 1.00 0.00 H +ATOM 647 N VAL A 515 21.885 2.074 56.853 1.00 17.87 N +ATOM 648 H VAL A 515 21.666 1.642 57.773 1.00 0.00 H +ATOM 649 CA VAL A 515 20.798 2.449 55.928 1.00 17.61 C +ATOM 650 C VAL A 515 20.876 3.945 55.585 1.00 16.65 C +ATOM 651 O VAL A 515 20.873 4.322 54.401 1.00 17.51 O +ATOM 652 CB VAL A 515 19.406 2.095 56.528 1.00 17.01 C +ATOM 653 CG1 VAL A 515 18.248 2.742 55.710 1.00 17.59 C +ATOM 654 CG2 VAL A 515 19.213 0.601 56.549 1.00 19.27 C +ATOM 655 N LYS A 516 20.968 4.794 56.599 1.00 16.91 N +ATOM 656 H LYS A 516 20.937 4.434 57.574 1.00 0.00 H +ATOM 657 CA LYS A 516 21.115 6.248 56.360 1.00 16.92 C +ATOM 658 C LYS A 516 22.287 6.532 55.383 1.00 18.43 C +ATOM 659 O LYS A 516 22.167 7.369 54.474 1.00 18.09 O +ATOM 660 CB LYS A 516 21.310 6.989 57.687 1.00 17.34 C +ATOM 661 CG LYS A 516 21.675 8.453 57.543 0.60 17.36 C +ATOM 662 CD LYS A 516 21.762 9.098 58.898 0.60 18.32 C +ATOM 663 CE LYS A 516 22.042 10.591 58.781 0.60 20.46 C +ATOM 664 NZ LYS A 516 23.367 10.861 58.137 0.60 21.75 N +ATOM 665 HZ1 LYS A 516 24.123 10.431 58.708 1.00 0.00 H +ATOM 666 HZ2 LYS A 516 23.377 10.451 57.181 1.00 0.00 H +ATOM 667 HZ3 LYS A 516 23.519 11.888 58.076 1.00 0.00 H +ATOM 668 N LYS A 517 23.405 5.831 55.566 1.00 19.47 N +ATOM 669 H LYS A 517 23.447 5.117 56.321 1.00 0.00 H +ATOM 670 CA LYS A 517 24.572 6.054 54.717 1.00 21.89 C +ATOM 671 C LYS A 517 24.396 5.592 53.271 1.00 21.25 C +ATOM 672 O LYS A 517 25.168 6.014 52.398 1.00 22.09 O +ATOM 673 CB LYS A 517 25.802 5.414 55.371 1.00 22.44 C +ATOM 674 CG LYS A 517 27.123 5.971 54.890 1.00 27.37 C +ATOM 675 CD LYS A 517 28.227 5.717 55.908 1.00 30.77 C +ATOM 676 CE LYS A 517 29.583 5.873 55.251 1.00 33.80 C +ATOM 677 NZ LYS A 517 30.649 5.805 56.284 1.00 34.90 N +ATOM 678 HZ1 LYS A 517 30.510 6.569 56.975 1.00 0.00 H +ATOM 679 HZ2 LYS A 517 30.603 4.886 56.768 1.00 0.00 H +ATOM 680 HZ3 LYS A 517 31.578 5.912 55.829 1.00 0.00 H +ATOM 681 N ASN A 518 23.381 4.770 52.988 1.00 18.46 N +ATOM 682 H ASN A 518 22.741 4.465 53.749 1.00 0.00 H +ATOM 683 CA ASN A 518 23.156 4.293 51.623 1.00 17.84 C +ATOM 684 C ASN A 518 21.976 4.969 50.937 1.00 16.45 C +ATOM 685 O ASN A 518 21.577 4.541 49.863 1.00 18.82 O +ATOM 686 CB ASN A 518 23.020 2.774 51.573 1.00 19.29 C +ATOM 687 CG ASN A 518 24.338 2.085 51.858 1.00 20.95 C +ATOM 688 OD1 ASN A 518 25.149 1.891 50.945 1.00 23.23 O +ATOM 689 ND2 ASN A 518 24.569 1.728 53.116 1.00 20.65 N +ATOM 690 1HD2 ASN A 518 25.464 1.263 53.369 1.00 0.00 H +ATOM 691 2HD2 ASN A 518 23.854 1.913 53.849 1.00 0.00 H +ATOM 692 N TYR A 519 21.478 6.024 51.574 1.00 17.33 N +ATOM 693 H TYR A 519 21.683 6.151 52.586 1.00 0.00 H +ATOM 694 CA TYR A 519 20.640 7.019 50.877 1.00 17.28 C +ATOM 695 C TYR A 519 21.547 8.126 50.359 1.00 18.72 C +ATOM 696 O TYR A 519 22.494 8.539 51.048 1.00 20.39 O +ATOM 697 CB TYR A 519 19.572 7.594 51.814 1.00 17.79 C +ATOM 698 CG TYR A 519 18.344 6.701 51.878 1.00 15.39 C +ATOM 699 CD1 TYR A 519 18.199 5.737 52.872 1.00 15.54 C +ATOM 700 CD2 TYR A 519 17.339 6.822 50.915 1.00 16.03 C +ATOM 701 CE1 TYR A 519 17.048 4.907 52.921 1.00 15.51 C +ATOM 702 CE2 TYR A 519 16.208 6.004 50.950 1.00 17.20 C +ATOM 703 CZ TYR A 519 16.088 5.047 51.947 1.00 16.14 C +ATOM 704 OH TYR A 519 14.958 4.240 51.975 1.00 15.99 O +ATOM 705 HH TYR A 519 15.020 3.613 52.739 1.00 0.00 H +ATOM 706 N ARG A 520 21.268 8.567 49.142 1.00 18.23 N +ATOM 707 H ARG A 520 20.446 8.171 48.644 1.00 0.00 H +ATOM 708 CA ARG A 520 22.073 9.592 48.469 1.00 20.07 C +ATOM 709 C ARG A 520 21.584 10.997 48.800 1.00 21.09 C +ATOM 710 O ARG A 520 20.457 11.179 49.310 1.00 20.80 O +ATOM 711 CB ARG A 520 22.043 9.368 46.956 1.00 19.72 C +ATOM 712 CG ARG A 520 22.597 7.996 46.549 1.00 22.86 C +ATOM 713 CD ARG A 520 23.051 7.975 45.071 1.00 23.57 C +ATOM 714 NE ARG A 520 23.416 6.627 44.631 1.00 24.26 N +ATOM 715 HE ARG A 520 23.092 5.832 45.218 1.00 0.00 H +ATOM 716 CZ ARG A 520 24.132 6.327 43.536 1.00 25.91 C +ATOM 717 NH1 ARG A 520 24.592 7.277 42.725 1.00 28.98 N +ATOM 718 1HH1 ARG A 520 24.399 8.277 42.934 1.00 0.00 H +ATOM 719 2HH1 ARG A 520 25.144 7.019 41.883 1.00 0.00 H +ATOM 720 NH2 ARG A 520 24.376 5.055 43.241 1.00 26.93 N +ATOM 721 1HH2 ARG A 520 24.013 4.300 43.857 1.00 0.00 H +ATOM 722 2HH2 ARG A 520 24.930 4.815 42.394 1.00 0.00 H +ATOM 723 N ARG A 521 22.419 11.996 48.512 1.00 22.58 N +ATOM 724 H ARG A 521 23.340 11.782 48.079 1.00 0.00 H +ATOM 725 CA ARG A 521 22.064 13.393 48.794 1.00 23.89 C +ATOM 726 C ARG A 521 21.326 13.934 47.571 1.00 24.59 C +ATOM 727 O ARG A 521 21.858 14.749 46.790 1.00 25.64 O +ATOM 728 CB ARG A 521 23.304 14.231 49.155 1.00 26.81 C +ATOM 729 CG ARG A 521 24.061 13.727 50.394 1.00 27.99 C +ATOM 730 CD ARG A 521 25.349 14.518 50.646 1.00 31.01 C +ATOM 731 N VAL A 522 20.124 13.394 47.365 1.00 21.10 N +ATOM 732 H VAL A 522 19.808 12.636 48.003 1.00 0.00 H +ATOM 733 CA VAL A 522 19.237 13.810 46.298 1.00 19.77 C +ATOM 734 C VAL A 522 18.142 14.651 46.950 1.00 19.19 C +ATOM 735 O VAL A 522 17.943 14.579 48.155 1.00 18.50 O +ATOM 736 CB VAL A 522 18.655 12.608 45.501 1.00 20.25 C +ATOM 737 CG1 VAL A 522 19.766 11.880 44.735 1.00 21.33 C +ATOM 738 CG2 VAL A 522 17.882 11.620 46.440 1.00 19.17 C +ATOM 739 N PRO A 523 17.438 15.470 46.156 1.00 18.68 N +ATOM 740 CA PRO A 523 16.482 16.406 46.756 1.00 18.25 C +ATOM 741 C PRO A 523 15.279 15.775 47.492 1.00 16.77 C +ATOM 742 O PRO A 523 14.816 16.355 48.473 1.00 17.67 O +ATOM 743 CB PRO A 523 16.013 17.236 45.560 1.00 18.39 C +ATOM 744 CG PRO A 523 17.166 17.175 44.596 1.00 18.80 C +ATOM 745 CD PRO A 523 17.737 15.787 44.742 1.00 19.27 C +ATOM 746 N TYR A 524 14.805 14.626 47.016 1.00 16.45 N +ATOM 747 H TYR A 524 15.301 14.138 46.243 1.00 0.00 H +ATOM 748 CA TYR A 524 13.573 14.044 47.587 1.00 15.54 C +ATOM 749 C TYR A 524 13.723 12.600 48.049 1.00 15.46 C +ATOM 750 O TYR A 524 13.374 12.291 49.187 1.00 15.44 O +ATOM 751 CB TYR A 524 12.411 14.143 46.599 1.00 16.33 C +ATOM 752 CG TYR A 524 11.130 13.528 47.126 1.00 16.85 C +ATOM 753 CD1 TYR A 524 10.432 14.124 48.157 1.00 19.48 C +ATOM 754 CD2 TYR A 524 10.632 12.339 46.600 1.00 18.27 C +ATOM 755 CE1 TYR A 524 9.253 13.553 48.657 1.00 19.02 C +ATOM 756 CE2 TYR A 524 9.428 11.756 47.106 1.00 17.59 C +ATOM 757 CZ TYR A 524 8.765 12.389 48.125 1.00 17.68 C +ATOM 758 OH TYR A 524 7.594 11.841 48.605 1.00 18.89 O +ATOM 759 HH TYR A 524 7.239 12.410 49.333 1.00 0.00 H +ATOM 760 N HIS A 525 14.257 11.720 47.210 1.00 14.77 N +ATOM 761 H HIS A 525 14.652 12.037 46.302 1.00 0.00 H +ATOM 762 CA HIS A 525 14.287 10.279 47.577 1.00 15.07 C +ATOM 763 C HIS A 525 15.485 9.987 48.453 1.00 16.10 C +ATOM 764 O HIS A 525 16.406 9.285 48.036 1.00 17.19 O +ATOM 765 CB HIS A 525 14.258 9.378 46.349 1.00 14.67 C +ATOM 766 CG HIS A 525 12.958 9.420 45.613 1.00 16.16 C +ATOM 767 ND1 HIS A 525 12.777 10.182 44.478 1.00 18.70 N +ATOM 768 CD2 HIS A 525 11.773 8.814 45.856 1.00 18.28 C +ATOM 769 CE1 HIS A 525 11.529 10.030 44.048 1.00 17.16 C +ATOM 770 NE2 HIS A 525 10.899 9.213 44.869 1.00 18.67 N +ATOM 771 N ASN A 526 15.448 10.539 49.658 1.00 15.61 N +ATOM 772 H ASN A 526 14.548 10.942 49.988 1.00 0.00 H +ATOM 773 CA ASN A 526 16.593 10.610 50.537 1.00 15.68 C +ATOM 774 C ASN A 526 16.241 10.084 51.938 1.00 16.68 C +ATOM 775 O ASN A 526 15.147 9.547 52.147 1.00 16.73 O +ATOM 776 CB ASN A 526 17.104 12.058 50.609 1.00 16.55 C +ATOM 777 CG ASN A 526 16.014 13.053 50.949 1.00 15.93 C +ATOM 778 OD1 ASN A 526 15.118 12.737 51.738 1.00 18.51 O +ATOM 779 ND2 ASN A 526 16.093 14.274 50.388 1.00 16.28 N +ATOM 780 1HD2 ASN A 526 15.381 14.997 50.614 1.00 0.00 H +ATOM 781 2HD2 ASN A 526 16.866 14.494 49.729 1.00 0.00 H +ATOM 782 N TRP A 527 17.166 10.229 52.879 1.00 16.35 N +ATOM 783 H TRP A 527 18.054 10.711 52.633 1.00 0.00 H +ATOM 784 CA TRP A 527 16.993 9.744 54.237 1.00 16.25 C +ATOM 785 C TRP A 527 15.759 10.346 54.928 1.00 16.30 C +ATOM 786 O TRP A 527 15.033 9.631 55.624 1.00 16.53 O +ATOM 787 CB TRP A 527 18.309 9.998 54.996 1.00 16.32 C +ATOM 788 CG TRP A 527 18.257 9.775 56.488 1.00 15.55 C +ATOM 789 CD1 TRP A 527 18.494 10.703 57.466 1.00 16.70 C +ATOM 790 CD2 TRP A 527 17.982 8.535 57.165 1.00 15.75 C +ATOM 791 NE1 TRP A 527 18.383 10.123 58.706 1.00 17.13 N +ATOM 792 HE1 TRP A 527 18.511 10.613 59.614 1.00 0.00 H +ATOM 793 CE2 TRP A 527 18.076 8.795 58.555 1.00 14.76 C +ATOM 794 CE3 TRP A 527 17.693 7.226 56.735 1.00 15.53 C +ATOM 795 CZ2 TRP A 527 17.914 7.791 59.518 1.00 17.13 C +ATOM 796 CZ3 TRP A 527 17.521 6.232 57.694 1.00 14.58 C +ATOM 797 CH2 TRP A 527 17.605 6.530 59.079 1.00 16.93 C +ATOM 798 N LYS A 528 15.500 11.637 54.705 1.00 15.57 N +ATOM 799 H LYS A 528 16.143 12.195 54.108 1.00 0.00 H +ATOM 800 CA LYS A 528 14.327 12.270 55.289 1.00 15.56 C +ATOM 801 C LYS A 528 13.052 11.577 54.801 1.00 15.87 C +ATOM 802 O LYS A 528 12.148 11.274 55.606 1.00 14.71 O +ATOM 803 CB LYS A 528 14.278 13.754 54.910 1.00 15.76 C +ATOM 804 CG LYS A 528 13.041 14.477 55.469 1.00 16.04 C +ATOM 805 CD LYS A 528 13.106 15.939 55.146 1.00 20.15 C +ATOM 806 CE LYS A 528 12.037 16.709 55.879 1.00 24.78 C +ATOM 807 NZ LYS A 528 11.935 18.067 55.245 1.00 29.82 N +ATOM 808 HZ1 LYS A 528 12.850 18.554 55.323 1.00 0.00 H +ATOM 809 HZ2 LYS A 528 11.682 17.962 54.242 1.00 0.00 H +ATOM 810 HZ3 LYS A 528 11.203 18.622 55.732 1.00 0.00 H +ATOM 811 N HIS A 529 12.986 11.295 53.505 1.00 15.18 N +ATOM 812 H HIS A 529 13.776 11.555 52.880 1.00 0.00 H +ATOM 813 CA HIS A 529 11.814 10.623 52.950 1.00 13.80 C +ATOM 814 C HIS A 529 11.642 9.249 53.594 1.00 15.12 C +ATOM 815 O HIS A 529 10.526 8.869 53.999 1.00 14.16 O +ATOM 816 CB HIS A 529 11.978 10.496 51.432 1.00 15.35 C +ATOM 817 CG HIS A 529 10.962 9.616 50.769 1.00 12.66 C +ATOM 818 ND1 HIS A 529 9.623 9.943 50.697 1.00 15.32 N +ATOM 819 CD2 HIS A 529 11.094 8.438 50.104 1.00 13.92 C +ATOM 820 CE1 HIS A 529 8.980 9.016 50.009 1.00 15.46 C +ATOM 821 NE2 HIS A 529 9.845 8.090 49.636 1.00 15.42 N +ATOM 822 N ALA A 530 12.715 8.494 53.733 1.00 14.85 N +ATOM 823 H ALA A 530 13.632 8.854 53.399 1.00 0.00 H +ATOM 824 CA ALA A 530 12.653 7.144 54.353 1.00 14.27 C +ATOM 825 C ALA A 530 12.061 7.207 55.748 1.00 14.88 C +ATOM 826 O ALA A 530 11.169 6.397 56.070 1.00 15.16 O +ATOM 827 CB ALA A 530 14.061 6.540 54.441 1.00 16.18 C +ATOM 828 N VAL A 531 12.526 8.149 56.566 1.00 13.13 N +ATOM 829 H VAL A 531 13.243 8.826 56.235 1.00 0.00 H +ATOM 830 CA VAL A 531 12.014 8.222 57.943 1.00 14.98 C +ATOM 831 C VAL A 531 10.549 8.692 57.980 1.00 15.09 C +ATOM 832 O VAL A 531 9.763 8.228 58.819 1.00 14.38 O +ATOM 833 CB VAL A 531 12.933 9.050 58.877 1.00 15.68 C +ATOM 834 CG1 VAL A 531 12.381 9.112 60.295 1.00 16.82 C +ATOM 835 CG2 VAL A 531 14.350 8.447 58.893 1.00 16.36 C +ATOM 836 N THR A 532 10.172 9.595 57.070 1.00 13.69 N +ATOM 837 H THR A 532 10.886 9.985 56.422 1.00 0.00 H +ATOM 838 CA THR A 532 8.789 10.052 56.956 1.00 14.57 C +ATOM 839 C THR A 532 7.858 8.898 56.624 1.00 15.08 C +ATOM 840 O THR A 532 6.767 8.770 57.222 1.00 13.86 O +ATOM 841 CB THR A 532 8.711 11.155 55.905 1.00 14.92 C +ATOM 842 OG1 THR A 532 9.573 12.263 56.285 1.00 15.59 O +ATOM 843 HG1 THR A 532 9.517 12.974 55.598 1.00 0.00 H +ATOM 844 CG2 THR A 532 7.255 11.630 55.734 1.00 17.19 C +ATOM 845 N VAL A 533 8.262 8.077 55.668 1.00 13.82 N +ATOM 846 H VAL A 533 9.171 8.258 55.197 1.00 0.00 H +ATOM 847 CA VAL A 533 7.470 6.931 55.259 1.00 12.99 C +ATOM 848 C VAL A 533 7.353 5.921 56.397 1.00 14.13 C +ATOM 849 O VAL A 533 6.243 5.450 56.683 1.00 14.62 O +ATOM 850 CB VAL A 533 8.007 6.323 53.960 1.00 14.43 C +ATOM 851 CG1 VAL A 533 7.262 5.070 53.577 1.00 13.87 C +ATOM 852 CG2 VAL A 533 7.879 7.362 52.842 1.00 13.27 C +ATOM 853 N ALA A 534 8.456 5.664 57.092 1.00 14.11 N +ATOM 854 H ALA A 534 9.347 6.116 56.804 1.00 0.00 H +ATOM 855 CA ALA A 534 8.461 4.754 58.265 1.00 12.74 C +ATOM 856 C ALA A 534 7.561 5.292 59.365 1.00 13.16 C +ATOM 857 O ALA A 534 6.851 4.515 60.001 1.00 13.59 O +ATOM 858 CB ALA A 534 9.885 4.536 58.789 1.00 13.49 C +ATOM 859 N HIS A 535 7.574 6.612 59.584 1.00 13.42 N +ATOM 860 H HIS A 535 8.222 7.234 59.060 1.00 0.00 H +ATOM 861 CA HIS A 535 6.644 7.162 60.590 1.00 13.28 C +ATOM 862 C HIS A 535 5.177 6.965 60.238 1.00 13.23 C +ATOM 863 O HIS A 535 4.364 6.652 61.136 1.00 14.41 O +ATOM 864 CB HIS A 535 6.953 8.630 60.951 1.00 13.64 C +ATOM 865 CG HIS A 535 5.846 9.257 61.742 1.00 14.64 C +ATOM 866 ND1 HIS A 535 4.794 9.900 61.139 1.00 15.82 N +ATOM 867 CD2 HIS A 535 5.545 9.189 63.065 1.00 15.55 C +ATOM 868 CE1 HIS A 535 3.895 10.214 62.056 1.00 16.92 C +ATOM 869 NE2 HIS A 535 4.336 9.816 63.234 1.00 16.98 N +ATOM 870 N CYS A 536 4.813 7.154 58.976 1.00 13.47 N +ATOM 871 H CYS A 536 5.516 7.428 58.260 1.00 0.00 H +ATOM 872 CA CYS A 536 3.411 6.972 58.605 1.00 13.43 C +ATOM 873 C CYS A 536 3.027 5.512 58.883 1.00 14.15 C +ATOM 874 O CYS A 536 1.940 5.223 59.403 1.00 14.15 O +ATOM 875 CB CYS A 536 3.164 7.372 57.170 1.00 12.14 C +ATOM 876 SG CYS A 536 1.422 7.415 56.724 1.00 15.39 S +ATOM 877 N MET A 537 3.891 4.566 58.537 1.00 12.63 N +ATOM 878 H MET A 537 4.785 4.841 58.082 1.00 0.00 H +ATOM 879 CA MET A 537 3.625 3.163 58.774 1.00 13.20 C +ATOM 880 C MET A 537 3.450 2.936 60.276 1.00 15.03 C +ATOM 881 O MET A 537 2.517 2.233 60.675 1.00 15.42 O +ATOM 882 CB MET A 537 4.783 2.296 58.218 1.00 14.48 C +ATOM 883 CG MET A 537 4.600 0.774 58.372 1.00 14.62 C +ATOM 884 SD MET A 537 3.062 0.121 57.671 1.00 15.43 S +ATOM 885 CE MET A 537 3.493 0.104 55.919 1.00 13.93 C +ATOM 886 N TYR A 538 4.317 3.510 61.104 1.00 15.10 N +ATOM 887 H TYR A 538 5.123 4.043 60.718 1.00 0.00 H +ATOM 888 CA TYR A 538 4.147 3.398 62.563 1.00 14.46 C +ATOM 889 C TYR A 538 2.750 3.834 63.008 1.00 15.12 C +ATOM 890 O TYR A 538 2.065 3.119 63.774 1.00 16.23 O +ATOM 891 CB TYR A 538 5.221 4.225 63.268 1.00 14.53 C +ATOM 892 CG TYR A 538 5.089 4.302 64.774 1.00 14.00 C +ATOM 893 CD1 TYR A 538 5.420 3.211 65.555 1.00 15.63 C +ATOM 894 CD2 TYR A 538 4.693 5.479 65.378 1.00 15.51 C +ATOM 895 CE1 TYR A 538 5.326 3.255 66.944 1.00 15.15 C +ATOM 896 CE2 TYR A 538 4.579 5.544 66.773 1.00 17.36 C +ATOM 897 CZ TYR A 538 4.906 4.432 67.531 1.00 16.93 C +ATOM 898 OH TYR A 538 4.785 4.527 68.897 1.00 18.05 O +ATOM 899 HH TYR A 538 3.845 4.732 69.130 1.00 0.00 H +ATOM 900 N ALA A 539 2.318 4.993 62.511 1.00 14.46 N +ATOM 901 H ALA A 539 2.919 5.540 61.862 1.00 0.00 H +ATOM 902 CA ALA A 539 0.995 5.492 62.882 1.00 15.81 C +ATOM 903 C ALA A 539 -0.113 4.551 62.403 1.00 16.38 C +ATOM 904 O ALA A 539 -1.040 4.259 63.174 1.00 17.36 O +ATOM 905 CB ALA A 539 0.805 6.909 62.398 1.00 14.40 C +ATOM 906 N ILE A 540 -0.026 4.033 61.174 1.00 15.33 N +ATOM 907 H ILE A 540 0.763 4.305 60.554 1.00 0.00 H +ATOM 908 CA ILE A 540 -1.047 3.073 60.688 1.00 14.48 C +ATOM 909 C ILE A 540 -1.018 1.824 61.580 1.00 15.41 C +ATOM 910 O ILE A 540 -2.064 1.360 62.031 1.00 16.57 O +ATOM 911 CB ILE A 540 -0.807 2.677 59.227 1.00 14.33 C +ATOM 912 CG1 ILE A 540 -1.011 3.888 58.322 1.00 15.45 C +ATOM 913 CG2 ILE A 540 -1.712 1.480 58.818 1.00 16.41 C +ATOM 914 CD1 ILE A 540 -0.637 3.595 56.848 1.00 18.13 C +ATOM 915 N LEU A 541 0.166 1.303 61.875 1.00 14.94 N +ATOM 916 H LEU A 541 1.025 1.778 61.532 1.00 0.00 H +ATOM 917 CA LEU A 541 0.302 0.066 62.677 1.00 15.40 C +ATOM 918 C LEU A 541 -0.237 0.293 64.098 1.00 16.75 C +ATOM 919 O LEU A 541 -0.967 -0.556 64.635 1.00 17.62 O +ATOM 920 CB LEU A 541 1.746 -0.420 62.732 1.00 15.83 C +ATOM 921 CG LEU A 541 2.298 -0.916 61.372 1.00 15.96 C +ATOM 922 CD1 LEU A 541 3.733 -1.274 61.571 1.00 16.72 C +ATOM 923 CD2 LEU A 541 1.535 -2.146 60.876 1.00 17.65 C +ATOM 924 N GLN A 542 0.098 1.427 64.710 1.00 16.52 N +ATOM 925 H GLN A 542 0.696 2.129 64.229 1.00 0.00 H +ATOM 926 CA GLN A 542 -0.394 1.674 66.087 1.00 17.06 C +ATOM 927 C GLN A 542 -1.905 1.712 66.140 1.00 18.09 C +ATOM 928 O GLN A 542 -2.504 1.233 67.130 1.00 18.96 O +ATOM 929 CB GLN A 542 0.180 2.988 66.645 1.00 16.86 C +ATOM 930 CG GLN A 542 1.658 2.974 66.980 1.00 16.93 C +ATOM 931 CD GLN A 542 1.936 2.240 68.251 1.00 18.08 C +ATOM 932 OE1 GLN A 542 2.024 1.030 68.251 1.00 17.51 O +ATOM 933 NE2 GLN A 542 2.063 2.980 69.351 1.00 20.48 N +ATOM 934 1HE2 GLN A 542 2.247 2.523 70.267 1.00 0.00 H +ATOM 935 2HE2 GLN A 542 1.978 4.015 69.294 1.00 0.00 H +ATOM 936 N ASN A 543 -2.530 2.269 65.109 1.00 17.19 N +ATOM 937 H ASN A 543 -1.970 2.611 64.302 1.00 0.00 H +ATOM 938 CA ASN A 543 -4.005 2.416 65.078 1.00 17.65 C +ATOM 939 C ASN A 543 -4.705 1.129 64.673 1.00 19.07 C +ATOM 940 O ASN A 543 -5.927 1.034 64.811 1.00 19.55 O +ATOM 941 CB ASN A 543 -4.433 3.587 64.188 1.00 18.33 C +ATOM 942 CG ASN A 543 -4.280 4.919 64.863 1.00 23.34 C +ATOM 943 OD1 ASN A 543 -5.210 5.383 65.544 1.00 27.89 O +ATOM 944 ND2 ASN A 543 -3.138 5.584 64.643 1.00 21.23 N +ATOM 945 1HD2 ASN A 543 -3.001 6.531 65.050 1.00 0.00 H +ATOM 946 2HD2 ASN A 543 -2.388 5.153 64.065 1.00 0.00 H +ATOM 947 N ASN A 544 -3.942 0.155 64.178 1.00 16.56 N +ATOM 948 H ASN A 544 -2.912 0.300 64.158 1.00 0.00 H +ATOM 949 CA ASN A 544 -4.475 -1.114 63.658 1.00 17.08 C +ATOM 950 C ASN A 544 -3.683 -2.313 64.166 1.00 17.79 C +ATOM 951 O ASN A 544 -3.588 -3.346 63.496 1.00 17.29 O +ATOM 952 CB ASN A 544 -4.511 -1.112 62.105 1.00 17.21 C +ATOM 953 CG ASN A 544 -5.360 -0.021 61.549 1.00 19.15 C +ATOM 954 OD1 ASN A 544 -6.563 -0.193 61.391 1.00 18.62 O +ATOM 955 ND2 ASN A 544 -4.751 1.137 61.243 1.00 18.12 N +ATOM 956 1HD2 ASN A 544 -5.304 1.929 60.857 1.00 0.00 H +ATOM 957 2HD2 ASN A 544 -3.727 1.241 61.393 1.00 0.00 H +ATOM 958 N HIS A 545 -3.130 -2.181 65.375 1.00 17.15 N +ATOM 959 H HIS A 545 -3.509 -1.459 66.021 1.00 0.00 H +ATOM 960 CA HIS A 545 -2.015 -3.009 65.826 1.00 17.18 C +ATOM 961 C HIS A 545 -2.235 -4.522 65.683 1.00 17.05 C +ATOM 962 O HIS A 545 -1.415 -5.224 65.094 1.00 17.16 O +ATOM 963 CB HIS A 545 -1.674 -2.623 67.275 1.00 18.34 C +ATOM 964 CG HIS A 545 -0.503 -3.346 67.841 1.00 17.94 C +ATOM 965 ND1 HIS A 545 0.793 -2.896 67.693 1.00 20.02 N +ATOM 966 CD2 HIS A 545 -0.422 -4.483 68.574 1.00 19.62 C +ATOM 967 CE1 HIS A 545 1.620 -3.715 68.309 1.00 20.17 C +ATOM 968 NE2 HIS A 545 0.908 -4.691 68.857 1.00 19.94 N +ATOM 969 N THR A 546 -3.357 -5.015 66.199 1.00 17.36 N +ATOM 970 H THR A 546 -4.084 -4.370 66.569 1.00 0.00 H +ATOM 971 CA THR A 546 -3.569 -6.441 66.248 1.00 18.19 C +ATOM 972 C THR A 546 -4.053 -7.077 64.952 1.00 19.36 C +ATOM 973 O THR A 546 -4.229 -8.303 64.884 1.00 19.33 O +ATOM 974 CB THR A 546 -4.550 -6.829 67.386 1.00 16.80 C +ATOM 975 OG1 THR A 546 -5.770 -6.109 67.231 1.00 18.47 O +ATOM 976 HG1 THR A 546 -6.394 -6.358 67.958 1.00 0.00 H +ATOM 977 CG2 THR A 546 -3.950 -6.522 68.749 1.00 19.67 C +ATOM 978 N LEU A 547 -4.248 -6.272 63.910 1.00 18.66 N +ATOM 979 H LEU A 547 -4.208 -5.240 64.028 1.00 0.00 H +ATOM 980 CA LEU A 547 -4.517 -6.852 62.607 1.00 20.56 C +ATOM 981 C LEU A 547 -3.249 -7.450 62.002 1.00 20.98 C +ATOM 982 O LEU A 547 -3.316 -8.275 61.075 1.00 22.67 O +ATOM 983 CB LEU A 547 -5.121 -5.792 61.679 1.00 19.56 C +ATOM 984 CG LEU A 547 -6.620 -5.569 61.669 0.60 21.99 C +ATOM 985 CD1 LEU A 547 -6.938 -4.543 60.605 0.60 21.32 C +ATOM 986 CD2 LEU A 547 -7.351 -6.864 61.424 0.60 21.25 C +ATOM 987 N PHE A 548 -2.099 -7.066 62.548 1.00 21.52 N +ATOM 988 H PHE A 548 -2.131 -6.486 63.411 1.00 0.00 H +ATOM 989 CA PHE A 548 -0.792 -7.418 61.997 1.00 21.47 C +ATOM 990 C PHE A 548 0.025 -8.201 62.978 1.00 23.93 C +ATOM 991 O PHE A 548 0.072 -7.874 64.177 1.00 25.67 O +ATOM 992 CB PHE A 548 -0.049 -6.156 61.507 1.00 21.18 C +ATOM 993 CG PHE A 548 -0.816 -5.419 60.470 1.00 21.09 C +ATOM 994 CD1 PHE A 548 -1.636 -4.334 60.803 1.00 20.94 C +ATOM 995 CD2 PHE A 548 -0.808 -5.873 59.149 1.00 22.63 C +ATOM 996 CE1 PHE A 548 -2.398 -3.714 59.837 1.00 22.15 C +ATOM 997 CE2 PHE A 548 -1.569 -5.254 58.176 1.00 22.36 C +ATOM 998 CZ PHE A 548 -2.375 -4.175 58.520 1.00 24.39 C +ATOM 999 N THR A 549 0.692 -9.234 62.476 1.00 24.29 N +ATOM 1000 H THR A 549 0.585 -9.471 61.469 1.00 0.00 H +ATOM 1001 CA THR A 549 1.567 -10.038 63.308 1.00 23.69 C +ATOM 1002 C THR A 549 2.819 -9.274 63.710 1.00 24.12 C +ATOM 1003 O THR A 549 3.150 -8.262 63.087 1.00 21.93 O +ATOM 1004 CB THR A 549 1.979 -11.317 62.586 1.00 24.66 C +ATOM 1005 OG1 THR A 549 2.759 -10.995 61.419 1.00 24.16 O +ATOM 1006 HG1 THR A 549 3.021 -11.831 60.958 1.00 0.00 H +ATOM 1007 CG2 THR A 549 0.766 -12.076 62.147 1.00 24.68 C +ATOM 1008 N ASP A 550 3.490 -9.741 64.766 1.00 24.83 N +ATOM 1009 H ASP A 550 3.075 -10.526 65.307 1.00 0.00 H +ATOM 1010 CA ASP A 550 4.776 -9.205 65.198 1.00 26.53 C +ATOM 1011 C ASP A 550 5.760 -9.204 64.028 1.00 25.29 C +ATOM 1012 O ASP A 550 6.481 -8.228 63.819 1.00 25.14 O +ATOM 1013 CB ASP A 550 5.359 -10.047 66.348 1.00 28.59 C +ATOM 1014 CG ASP A 550 4.486 -10.042 67.588 1.00 33.83 C +ATOM 1015 OD1 ASP A 550 3.534 -9.228 67.676 1.00 36.93 O +ATOM 1016 OD2 ASP A 550 4.755 -10.875 68.491 1.00 39.61 O +ATOM 1017 N LEU A 551 5.756 -10.290 63.255 1.00 25.42 N +ATOM 1018 H LEU A 551 5.093 -11.065 63.459 1.00 0.00 H +ATOM 1019 CA LEU A 551 6.678 -10.404 62.118 1.00 24.62 C +ATOM 1020 C LEU A 551 6.374 -9.345 61.051 1.00 22.99 C +ATOM 1021 O LEU A 551 7.283 -8.744 60.476 1.00 23.19 O +ATOM 1022 CB LEU A 551 6.602 -11.801 61.505 1.00 26.56 C +ATOM 1023 CG LEU A 551 7.823 -12.304 60.741 1.00 26.72 C +ATOM 1024 CD1 LEU A 551 9.072 -12.243 61.585 1.00 26.99 C +ATOM 1025 CD2 LEU A 551 7.536 -13.740 60.333 1.00 28.27 C +ATOM 1026 N GLU A 552 5.099 -9.170 60.757 1.00 21.28 N +ATOM 1027 H GLU A 552 4.384 -9.774 61.210 1.00 0.00 H +ATOM 1028 CA GLU A 552 4.672 -8.141 59.804 1.00 19.09 C +ATOM 1029 C GLU A 552 5.042 -6.745 60.273 1.00 18.60 C +ATOM 1030 O GLU A 552 5.517 -5.946 59.479 1.00 18.86 O +ATOM 1031 CB GLU A 552 3.183 -8.223 59.486 1.00 20.00 C +ATOM 1032 CG GLU A 552 2.804 -9.479 58.684 1.00 20.73 C +ATOM 1033 CD GLU A 552 1.326 -9.703 58.599 1.00 22.96 C +ATOM 1034 OE1 GLU A 552 0.589 -9.350 59.558 1.00 23.60 O +ATOM 1035 OE2 GLU A 552 0.882 -10.254 57.573 1.00 23.49 O +ATOM 1036 N ARG A 553 4.804 -6.417 61.544 1.00 17.86 N +ATOM 1037 H ARG A 553 4.392 -7.112 62.199 1.00 0.00 H +ATOM 1038 CA ARG A 553 5.132 -5.058 62.007 1.00 18.17 C +ATOM 1039 C ARG A 553 6.636 -4.751 61.911 1.00 18.00 C +ATOM 1040 O ARG A 553 7.031 -3.671 61.436 1.00 18.28 O +ATOM 1041 CB ARG A 553 4.580 -4.803 63.411 1.00 17.89 C +ATOM 1042 CG ARG A 553 3.058 -4.786 63.415 1.00 18.86 C +ATOM 1043 CD ARG A 553 2.480 -4.287 64.719 1.00 21.51 C +ATOM 1044 NE ARG A 553 3.267 -4.730 65.851 1.00 22.71 N +ATOM 1045 HE ARG A 553 4.016 -4.097 66.198 1.00 0.00 H +ATOM 1046 CZ ARG A 553 3.099 -5.889 66.477 1.00 24.37 C +ATOM 1047 NH1 ARG A 553 2.113 -6.705 66.119 1.00 26.37 N +ATOM 1048 1HH1 ARG A 553 1.470 -6.437 65.347 1.00 0.00 H +ATOM 1049 2HH1 ARG A 553 1.984 -7.612 66.611 1.00 0.00 H +ATOM 1050 NH2 ARG A 553 3.897 -6.200 67.505 1.00 26.11 N +ATOM 1051 1HH2 ARG A 553 4.639 -5.537 67.806 1.00 0.00 H +ATOM 1052 2HH2 ARG A 553 3.775 -7.105 68.003 1.00 0.00 H +ATOM 1053 N LYS A 554 7.465 -5.705 62.297 1.00 19.92 N +ATOM 1054 H LYS A 554 7.097 -6.605 62.665 1.00 0.00 H +ATOM 1055 CA LYS A 554 8.899 -5.481 62.201 1.00 20.64 C +ATOM 1056 C LYS A 554 9.341 -5.416 60.741 1.00 20.57 C +ATOM 1057 O LYS A 554 10.145 -4.538 60.361 1.00 21.07 O +ATOM 1058 CB LYS A 554 9.704 -6.485 63.038 1.00 22.91 C +ATOM 1059 CG LYS A 554 9.660 -7.917 62.592 1.00 26.81 C +ATOM 1060 CD LYS A 554 10.389 -8.844 63.617 1.00 31.39 C +ATOM 1061 CE LYS A 554 9.438 -9.394 64.692 1.00 33.05 C +ATOM 1062 NZ LYS A 554 10.112 -10.393 65.597 1.00 33.33 N +ATOM 1063 HZ1 LYS A 554 10.456 -11.195 65.031 1.00 0.00 H +ATOM 1064 HZ2 LYS A 554 10.913 -9.937 66.078 1.00 0.00 H +ATOM 1065 HZ3 LYS A 554 9.430 -10.734 66.304 1.00 0.00 H +ATOM 1066 N GLY A 555 8.778 -6.298 59.915 1.00 19.36 N +ATOM 1067 H GLY A 555 8.096 -6.987 60.292 1.00 0.00 H +ATOM 1068 CA GLY A 555 9.100 -6.314 58.496 1.00 16.99 C +ATOM 1069 C GLY A 555 8.726 -5.015 57.818 1.00 17.35 C +ATOM 1070 O GLY A 555 9.484 -4.488 57.004 1.00 17.63 O +ATOM 1071 N LEU A 556 7.542 -4.498 58.145 1.00 16.49 N +ATOM 1072 H LEU A 556 6.979 -4.943 58.898 1.00 0.00 H +ATOM 1073 CA LEU A 556 7.023 -3.316 57.462 1.00 15.86 C +ATOM 1074 C LEU A 556 7.725 -2.022 57.860 1.00 15.11 C +ATOM 1075 O LEU A 556 7.937 -1.172 57.011 1.00 14.88 O +ATOM 1076 CB LEU A 556 5.525 -3.203 57.663 1.00 17.25 C +ATOM 1077 CG LEU A 556 4.768 -4.294 56.899 1.00 19.92 C +ATOM 1078 CD1 LEU A 556 3.289 -4.122 57.126 1.00 21.94 C +ATOM 1079 CD2 LEU A 556 5.109 -4.260 55.405 1.00 20.97 C +ATOM 1080 N LEU A 557 8.070 -1.876 59.136 1.00 16.14 N +ATOM 1081 H LEU A 557 7.796 -2.596 59.834 1.00 0.00 H +ATOM 1082 CA LEU A 557 8.842 -0.692 59.561 1.00 14.53 C +ATOM 1083 C LEU A 557 10.218 -0.670 58.893 1.00 15.54 C +ATOM 1084 O LEU A 557 10.655 0.367 58.401 1.00 15.68 O +ATOM 1085 CB LEU A 557 8.940 -0.590 61.103 1.00 15.72 C +ATOM 1086 CG LEU A 557 7.578 -0.297 61.744 1.00 15.58 C +ATOM 1087 CD1 LEU A 557 7.716 -0.480 63.254 1.00 20.74 C +ATOM 1088 CD2 LEU A 557 7.095 1.119 61.438 1.00 18.06 C +ATOM 1089 N ILE A 558 10.840 -1.829 58.841 1.00 14.63 N +ATOM 1090 H ILE A 558 10.398 -2.670 59.263 1.00 0.00 H +ATOM 1091 CA ILE A 558 12.146 -1.945 58.196 1.00 15.30 C +ATOM 1092 C ILE A 558 11.983 -1.729 56.683 1.00 15.78 C +ATOM 1093 O ILE A 558 12.775 -0.982 56.080 1.00 15.07 O +ATOM 1094 CB ILE A 558 12.805 -3.305 58.508 1.00 15.73 C +ATOM 1095 CG1 ILE A 558 13.163 -3.367 60.003 1.00 17.63 C +ATOM 1096 CG2 ILE A 558 14.079 -3.518 57.619 1.00 15.13 C +ATOM 1097 CD1 ILE A 558 14.268 -2.399 60.446 1.00 18.03 C +ATOM 1098 N ALA A 559 10.962 -2.338 56.070 1.00 13.90 N +ATOM 1099 H ALA A 559 10.322 -2.948 56.618 1.00 0.00 H +ATOM 1100 CA ALA A 559 10.733 -2.153 54.618 1.00 14.37 C +ATOM 1101 C ALA A 559 10.578 -0.664 54.296 1.00 16.02 C +ATOM 1102 O ALA A 559 11.138 -0.153 53.302 1.00 14.61 O +ATOM 1103 CB ALA A 559 9.510 -2.931 54.100 1.00 15.25 C +ATOM 1104 N CYS A 560 9.823 0.046 55.122 1.00 14.28 N +ATOM 1105 H CYS A 560 9.360 -0.412 55.933 1.00 0.00 H +ATOM 1106 CA CYS A 560 9.644 1.490 54.883 1.00 14.71 C +ATOM 1107 C CYS A 560 10.940 2.275 54.987 1.00 14.17 C +ATOM 1108 O CYS A 560 11.225 3.146 54.145 1.00 14.42 O +ATOM 1109 CB CYS A 560 8.582 2.044 55.850 1.00 14.13 C +ATOM 1110 SG CYS A 560 6.925 1.625 55.381 1.00 15.58 S +ATOM 1111 N LEU A 561 11.765 1.954 55.988 1.00 13.76 N +ATOM 1112 H LEU A 561 11.515 1.200 56.659 1.00 0.00 H +ATOM 1113 CA LEU A 561 13.016 2.677 56.121 1.00 14.44 C +ATOM 1114 C LEU A 561 13.894 2.416 54.907 1.00 14.04 C +ATOM 1115 O LEU A 561 14.664 3.307 54.503 1.00 15.42 O +ATOM 1116 CB LEU A 561 13.734 2.259 57.401 1.00 14.29 C +ATOM 1117 CG LEU A 561 14.862 3.226 57.822 1.00 16.27 C +ATOM 1118 CD1 LEU A 561 14.310 4.532 58.382 1.00 17.41 C +ATOM 1119 CD2 LEU A 561 15.838 2.553 58.828 1.00 18.61 C +ATOM 1120 N CYS A 562 13.760 1.225 54.336 1.00 14.22 N +ATOM 1121 H CYS A 562 12.990 0.596 54.641 1.00 0.00 H +ATOM 1122 CA CYS A 562 14.685 0.776 53.275 1.00 13.96 C +ATOM 1123 C CYS A 562 14.176 0.957 51.845 1.00 15.88 C +ATOM 1124 O CYS A 562 14.888 0.657 50.879 1.00 16.10 O +ATOM 1125 CB CYS A 562 14.943 -0.697 53.487 1.00 14.93 C +ATOM 1126 SG CYS A 562 16.010 -1.006 54.925 1.00 17.22 S +ATOM 1127 N HIS A 563 12.940 1.426 51.702 1.00 15.08 N +ATOM 1128 H HIS A 563 12.489 1.932 52.491 1.00 0.00 H +ATOM 1129 CA HIS A 563 12.207 1.241 50.453 1.00 14.45 C +ATOM 1130 C HIS A 563 12.750 2.028 49.258 1.00 13.71 C +ATOM 1131 O HIS A 563 12.389 1.703 48.122 1.00 15.17 O +ATOM 1132 CB HIS A 563 10.702 1.481 50.662 1.00 15.41 C +ATOM 1133 CG HIS A 563 10.327 2.920 50.521 1.00 14.28 C +ATOM 1134 ND1 HIS A 563 10.527 3.841 51.529 1.00 13.13 N +ATOM 1135 CD2 HIS A 563 9.891 3.617 49.441 1.00 12.86 C +ATOM 1136 CE1 HIS A 563 10.218 5.048 51.078 1.00 15.19 C +ATOM 1137 NE2 HIS A 563 9.800 4.929 49.824 1.00 13.62 N +ATOM 1138 N ASP A 564 13.539 3.083 49.513 1.00 13.99 N +ATOM 1139 H ASP A 564 13.734 3.356 50.497 1.00 0.00 H +ATOM 1140 CA ASP A 564 14.128 3.853 48.414 1.00 13.97 C +ATOM 1141 C ASP A 564 15.650 3.824 48.479 1.00 15.42 C +ATOM 1142 O ASP A 564 16.278 4.719 47.947 1.00 16.37 O +ATOM 1143 CB ASP A 564 13.639 5.321 48.401 1.00 15.35 C +ATOM 1144 CG ASP A 564 12.342 5.526 47.558 1.00 12.96 C +ATOM 1145 OD1 ASP A 564 12.176 4.811 46.544 1.00 13.87 O +ATOM 1146 OD2 ASP A 564 11.430 6.414 47.934 1.00 13.88 O +ATOM 1147 N LEU A 565 16.220 2.793 49.103 1.00 15.16 N +ATOM 1148 H LEU A 565 15.629 2.020 49.470 1.00 0.00 H +ATOM 1149 CA LEU A 565 17.682 2.741 49.276 1.00 14.75 C +ATOM 1150 C LEU A 565 18.457 2.955 47.969 1.00 15.63 C +ATOM 1151 O LEU A 565 18.187 2.323 46.967 1.00 15.71 O +ATOM 1152 CB LEU A 565 18.099 1.402 49.871 1.00 15.59 C +ATOM 1153 CG LEU A 565 18.162 1.353 51.392 1.00 16.75 C +ATOM 1154 CD1 LEU A 565 18.168 -0.124 51.912 1.00 17.77 C +ATOM 1155 CD2 LEU A 565 19.373 2.118 51.896 1.00 16.79 C +ATOM 1156 N ASP A 566 19.442 3.841 48.034 1.00 16.32 N +ATOM 1157 H ASP A 566 19.579 4.383 48.911 1.00 0.00 H +ATOM 1158 CA ASP A 566 20.351 4.078 46.890 1.00 16.82 C +ATOM 1159 C ASP A 566 19.631 4.650 45.680 1.00 17.44 C +ATOM 1160 O ASP A 566 20.079 4.500 44.543 1.00 17.54 O +ATOM 1161 CB ASP A 566 21.131 2.800 46.519 1.00 18.25 C +ATOM 1162 CG ASP A 566 22.330 3.080 45.601 1.00 21.48 C +ATOM 1163 OD1 ASP A 566 23.055 4.094 45.839 1.00 19.68 O +ATOM 1164 OD2 ASP A 566 22.524 2.269 44.655 1.00 20.98 O +ATOM 1165 N HIS A 567 18.514 5.341 45.909 1.00 16.37 N +ATOM 1166 H HIS A 567 18.117 5.385 46.869 1.00 0.00 H +ATOM 1167 CA HIS A 567 17.844 6.041 44.802 1.00 17.08 C +ATOM 1168 C HIS A 567 18.772 7.109 44.262 1.00 17.77 C +ATOM 1169 O HIS A 567 19.499 7.752 45.017 1.00 18.42 O +ATOM 1170 CB HIS A 567 16.553 6.691 45.322 1.00 17.25 C +ATOM 1171 CG HIS A 567 15.528 6.957 44.261 1.00 17.17 C +ATOM 1172 ND1 HIS A 567 15.681 7.956 43.317 1.00 17.06 N +ATOM 1173 CD2 HIS A 567 14.329 6.382 44.018 1.00 19.49 C +ATOM 1174 CE1 HIS A 567 14.617 7.969 42.529 1.00 17.44 C +ATOM 1175 NE2 HIS A 567 13.782 7.026 42.934 1.00 17.62 N +ATOM 1176 N ARG A 568 18.747 7.268 42.937 1.00 18.87 N +ATOM 1177 H ARG A 568 18.050 6.741 42.372 1.00 0.00 H +ATOM 1178 CA ARG A 568 19.683 8.171 42.264 1.00 20.49 C +ATOM 1179 C ARG A 568 19.035 9.461 41.798 1.00 20.70 C +ATOM 1180 O ARG A 568 19.688 10.330 41.207 1.00 21.21 O +ATOM 1181 CB ARG A 568 20.278 7.455 41.064 1.00 21.20 C +ATOM 1182 CG ARG A 568 21.184 6.304 41.431 1.00 25.31 C +ATOM 1183 CD ARG A 568 20.497 4.978 41.316 1.00 28.30 C +ATOM 1184 NE ARG A 568 21.337 3.914 41.881 1.00 26.81 N +ATOM 1185 HE ARG A 568 21.169 3.639 42.870 1.00 0.00 H +ATOM 1186 CZ ARG A 568 22.303 3.273 41.214 1.00 29.32 C +ATOM 1187 NH1 ARG A 568 22.555 3.575 39.940 1.00 28.75 N +ATOM 1188 1HH1 ARG A 568 21.999 4.312 39.461 1.00 0.00 H +ATOM 1189 2HH1 ARG A 568 23.307 3.074 39.426 1.00 0.00 H +ATOM 1190 NH2 ARG A 568 23.011 2.317 41.816 1.00 29.01 N +ATOM 1191 1HH2 ARG A 568 22.813 2.068 42.806 1.00 0.00 H +ATOM 1192 2HH2 ARG A 568 23.762 1.820 41.295 1.00 0.00 H +ATOM 1193 N GLY A 569 17.741 9.597 42.064 1.00 19.35 N +ATOM 1194 H GLY A 569 17.243 8.854 42.594 1.00 0.00 H +ATOM 1195 CA GLY A 569 17.014 10.776 41.621 1.00 19.50 C +ATOM 1196 C GLY A 569 16.497 10.630 40.203 1.00 19.85 C +ATOM 1197 O GLY A 569 16.054 11.614 39.611 1.00 20.47 O +ATOM 1198 N PHE A 570 16.535 9.405 39.670 1.00 18.62 N +ATOM 1199 H PHE A 570 17.008 8.645 40.199 1.00 0.00 H +ATOM 1200 CA PHE A 570 15.933 9.088 38.360 1.00 20.45 C +ATOM 1201 C PHE A 570 14.824 8.050 38.450 1.00 19.95 C +ATOM 1202 O PHE A 570 14.903 7.100 39.250 1.00 21.04 O +ATOM 1203 CB PHE A 570 17.013 8.585 37.397 1.00 20.51 C +ATOM 1204 CG PHE A 570 17.999 9.643 37.006 1.00 25.05 C +ATOM 1205 CD1 PHE A 570 19.110 9.898 37.800 1.00 26.64 C +ATOM 1206 CD2 PHE A 570 17.803 10.405 35.867 1.00 26.45 C +ATOM 1207 CE1 PHE A 570 20.028 10.901 37.456 1.00 30.19 C +ATOM 1208 CE2 PHE A 570 18.718 11.407 35.513 1.00 28.42 C +ATOM 1209 CZ PHE A 570 19.829 11.646 36.306 1.00 29.04 C +ATOM 1210 N SER A 571 13.806 8.238 37.606 1.00 18.40 N +ATOM 1211 H SER A 571 13.864 9.036 36.941 1.00 0.00 H +ATOM 1212 CA SER A 571 12.620 7.394 37.560 1.00 18.57 C +ATOM 1213 C SER A 571 12.833 6.084 36.804 1.00 18.95 C +ATOM 1214 O SER A 571 13.783 5.944 36.008 1.00 17.84 O +ATOM 1215 CB SER A 571 11.490 8.160 36.882 1.00 19.36 C +ATOM 1216 OG SER A 571 11.710 8.241 35.466 1.00 19.20 O +ATOM 1217 HG SER A 571 12.564 8.710 35.292 1.00 0.00 H +ATOM 1218 N ASN A 572 11.938 5.128 37.019 1.00 16.84 N +ATOM 1219 H ASN A 572 11.240 5.237 37.782 1.00 0.00 H +ATOM 1220 CA ASN A 572 11.926 3.913 36.184 1.00 18.31 C +ATOM 1221 C ASN A 572 11.825 4.237 34.694 1.00 20.19 C +ATOM 1222 O ASN A 572 12.444 3.561 33.877 1.00 20.45 O +ATOM 1223 CB ASN A 572 10.775 2.981 36.573 1.00 18.39 C +ATOM 1224 CG ASN A 572 11.072 2.180 37.838 1.00 17.02 C +ATOM 1225 OD1 ASN A 572 12.215 2.082 38.283 1.00 19.08 O +ATOM 1226 ND2 ASN A 572 10.027 1.634 38.434 1.00 18.49 N +ATOM 1227 1HD2 ASN A 572 10.153 1.096 39.315 1.00 0.00 H +ATOM 1228 2HD2 ASN A 572 9.078 1.742 38.022 1.00 0.00 H +ATOM 1229 N SER A 573 11.040 5.255 34.364 1.00 20.24 N +ATOM 1230 H SER A 573 10.525 5.758 35.115 1.00 0.00 H +ATOM 1231 CA SER A 573 10.874 5.696 32.968 1.00 21.14 C +ATOM 1232 C SER A 573 12.214 6.036 32.358 1.00 21.31 C +ATOM 1233 O SER A 573 12.502 5.631 31.229 1.00 22.18 O +ATOM 1234 CB SER A 573 9.983 6.932 32.897 1.00 22.60 C +ATOM 1235 OG SER A 573 8.656 6.633 33.258 1.00 24.94 O +ATOM 1236 HG SER A 573 8.107 7.455 33.201 1.00 0.00 H +ATOM 1237 N TYR A 574 13.041 6.766 33.104 1.00 19.60 N +ATOM 1238 H TYR A 574 12.741 7.059 34.056 1.00 0.00 H +ATOM 1239 CA TYR A 574 14.354 7.164 32.621 1.00 20.49 C +ATOM 1240 C TYR A 574 15.277 5.945 32.415 1.00 22.17 C +ATOM 1241 O TYR A 574 15.917 5.788 31.359 1.00 21.87 O +ATOM 1242 CB TYR A 574 14.974 8.138 33.615 1.00 20.32 C +ATOM 1243 CG TYR A 574 16.282 8.719 33.123 1.00 22.64 C +ATOM 1244 CD1 TYR A 574 16.287 9.914 32.425 1.00 22.89 C +ATOM 1245 CD2 TYR A 574 17.498 8.059 33.330 1.00 26.43 C +ATOM 1246 CE1 TYR A 574 17.484 10.466 31.959 1.00 27.53 C +ATOM 1247 CE2 TYR A 574 18.686 8.592 32.857 1.00 28.96 C +ATOM 1248 CZ TYR A 574 18.665 9.803 32.184 1.00 28.76 C +ATOM 1249 OH TYR A 574 19.848 10.346 31.712 1.00 33.52 O +ATOM 1250 HH TYR A 574 19.658 11.206 31.259 1.00 0.00 H +ATOM 1251 N LEU A 575 15.321 5.064 33.408 1.00 22.28 N +ATOM 1252 H LEU A 575 14.698 5.189 34.232 1.00 0.00 H +ATOM 1253 CA LEU A 575 16.227 3.928 33.360 1.00 24.05 C +ATOM 1254 C LEU A 575 15.918 2.993 32.217 1.00 25.44 C +ATOM 1255 O LEU A 575 16.833 2.450 31.597 1.00 25.93 O +ATOM 1256 CB LEU A 575 16.181 3.174 34.681 1.00 23.64 C +ATOM 1257 CG LEU A 575 16.805 3.945 35.834 1.00 26.04 C +ATOM 1258 CD1 LEU A 575 16.660 3.066 37.081 1.00 28.62 C +ATOM 1259 CD2 LEU A 575 18.253 4.372 35.633 1.00 28.70 C +ATOM 1260 N GLN A 576 14.642 2.820 31.927 1.00 25.21 N +ATOM 1261 H GLN A 576 13.927 3.310 32.502 1.00 0.00 H +ATOM 1262 CA GLN A 576 14.196 1.968 30.830 1.00 27.16 C +ATOM 1263 C GLN A 576 14.277 2.646 29.471 1.00 26.70 C +ATOM 1264 O GLN A 576 14.613 1.994 28.485 1.00 27.52 O +ATOM 1265 CB GLN A 576 12.800 1.471 31.101 1.00 27.01 C +ATOM 1266 CG GLN A 576 12.787 0.634 32.371 1.00 29.66 C +ATOM 1267 CD GLN A 576 11.439 0.090 32.712 1.00 32.79 C +ATOM 1268 OE1 GLN A 576 10.527 0.086 31.887 1.00 33.71 O +ATOM 1269 NE2 GLN A 576 11.302 -0.400 33.943 1.00 31.96 N +ATOM 1270 1HE2 GLN A 576 10.394 -0.809 34.242 1.00 0.00 H +ATOM 1271 2HE2 GLN A 576 12.103 -0.374 34.605 1.00 0.00 H +ATOM 1272 N LYS A 577 13.993 3.943 29.408 1.00 27.58 N +ATOM 1273 H LYS A 577 13.682 4.448 30.262 1.00 0.00 H +ATOM 1274 CA LYS A 577 14.118 4.665 28.133 1.00 28.85 C +ATOM 1275 C LYS A 577 15.560 4.609 27.640 1.00 29.05 C +ATOM 1276 O LYS A 577 15.806 4.384 26.446 1.00 29.74 O +ATOM 1277 CB LYS A 577 13.653 6.122 28.290 1.00 29.44 C +ATOM 1278 CG LYS A 577 13.899 7.041 27.078 1.00 31.76 C +ATOM 1279 N PHE A 578 16.512 4.779 28.550 1.00 28.60 N +ATOM 1280 H PHE A 578 16.248 4.843 29.554 1.00 0.00 H +ATOM 1281 CA PHE A 578 17.922 4.879 28.177 1.00 29.82 C +ATOM 1282 C PHE A 578 18.769 3.645 28.501 1.00 28.92 C +ATOM 1283 O PHE A 578 20.001 3.706 28.516 1.00 29.62 O +ATOM 1284 CB PHE A 578 18.516 6.170 28.742 1.00 29.80 C +ATOM 1285 CG PHE A 578 17.795 7.398 28.268 1.00 32.64 C +ATOM 1286 CD1 PHE A 578 17.037 8.168 29.154 1.00 32.90 C +ATOM 1287 CD2 PHE A 578 17.824 7.752 26.916 1.00 32.86 C +ATOM 1288 CE1 PHE A 578 16.353 9.291 28.711 1.00 35.06 C +ATOM 1289 CE2 PHE A 578 17.140 8.877 26.462 1.00 34.15 C +ATOM 1290 CZ PHE A 578 16.403 9.652 27.358 1.00 35.71 C +ATOM 1291 N ASP A 579 18.087 2.530 28.752 1.00 30.50 N +ATOM 1292 H ASP A 579 17.052 2.595 28.829 1.00 0.00 H +ATOM 1293 CA ASP A 579 18.715 1.211 28.927 1.00 30.02 C +ATOM 1294 C ASP A 579 19.868 1.189 29.925 1.00 29.82 C +ATOM 1295 O ASP A 579 20.945 0.676 29.626 1.00 29.26 O +ATOM 1296 CB ASP A 579 19.178 0.646 27.569 1.00 32.74 C +ATOM 1297 CG ASP A 579 18.048 0.527 26.557 1.00 34.89 C +ATOM 1298 OD1 ASP A 579 18.344 0.664 25.346 1.00 39.34 O +ATOM 1299 OD2 ASP A 579 16.879 0.307 26.937 1.00 38.85 O +ATOM 1300 N HIS A 580 19.648 1.760 31.114 1.00 26.72 N +ATOM 1301 H HIS A 580 18.760 2.280 31.267 1.00 0.00 H +ATOM 1302 CA HIS A 580 20.608 1.677 32.197 1.00 26.25 C +ATOM 1303 C HIS A 580 20.772 0.188 32.522 1.00 25.20 C +ATOM 1304 O HIS A 580 19.813 -0.579 32.327 1.00 25.99 O +ATOM 1305 CB HIS A 580 20.080 2.439 33.426 1.00 24.88 C +ATOM 1306 CG HIS A 580 21.085 2.593 34.528 1.00 25.09 C +ATOM 1307 ND1 HIS A 580 21.274 1.638 35.506 1.00 24.94 N +ATOM 1308 CD2 HIS A 580 21.969 3.584 34.799 1.00 25.06 C +ATOM 1309 CE1 HIS A 580 22.211 2.043 36.344 1.00 25.62 C +ATOM 1310 NE2 HIS A 580 22.655 3.219 35.935 1.00 28.37 N +ATOM 1311 N PRO A 581 21.976 -0.227 32.995 1.00 26.80 N +ATOM 1312 CA PRO A 581 22.183 -1.634 33.372 1.00 26.90 C +ATOM 1313 C PRO A 581 21.125 -2.169 34.349 1.00 26.37 C +ATOM 1314 O PRO A 581 20.735 -3.336 34.248 1.00 26.39 O +ATOM 1315 CB PRO A 581 23.559 -1.620 34.038 1.00 27.46 C +ATOM 1316 CG PRO A 581 24.267 -0.494 33.386 1.00 29.41 C +ATOM 1317 CD PRO A 581 23.209 0.560 33.193 1.00 27.60 C +ATOM 1318 N LEU A 582 20.634 -1.319 35.255 1.00 27.30 N +ATOM 1319 H LEU A 582 21.022 -0.357 35.330 1.00 0.00 H +ATOM 1320 CA LEU A 582 19.551 -1.742 36.142 1.00 25.71 C +ATOM 1321 C LEU A 582 18.289 -2.208 35.409 1.00 24.86 C +ATOM 1322 O LEU A 582 17.617 -3.143 35.876 1.00 24.28 O +ATOM 1323 CB LEU A 582 19.216 -0.660 37.172 1.00 26.30 C +ATOM 1324 CG LEU A 582 20.278 -0.409 38.246 1.00 26.93 C +ATOM 1325 CD1 LEU A 582 19.907 0.820 39.067 1.00 29.21 C +ATOM 1326 CD2 LEU A 582 20.449 -1.649 39.142 1.00 28.85 C +ATOM 1327 N ALA A 583 17.942 -1.581 34.277 1.00 24.09 N +ATOM 1328 H ALA A 583 18.531 -0.801 33.921 1.00 0.00 H +ATOM 1329 CA ALA A 583 16.738 -1.981 33.531 1.00 24.52 C +ATOM 1330 C ALA A 583 16.909 -3.320 32.812 1.00 24.87 C +ATOM 1331 O ALA A 583 15.936 -4.022 32.542 1.00 24.32 O +ATOM 1332 CB ALA A 583 16.307 -0.891 32.544 1.00 24.51 C +ATOM 1333 N ALA A 584 18.150 -3.647 32.485 1.00 26.36 N +ATOM 1334 H ALA A 584 18.914 -2.953 32.612 1.00 0.00 H +ATOM 1335 CA ALA A 584 18.463 -4.982 31.944 1.00 26.89 C +ATOM 1336 C ALA A 584 18.338 -6.073 32.997 1.00 26.33 C +ATOM 1337 O ALA A 584 17.819 -7.166 32.726 1.00 27.90 O +ATOM 1338 CB ALA A 584 19.859 -4.995 31.314 1.00 27.70 C +ATOM 1339 N LEU A 585 18.800 -5.769 34.206 1.00 25.72 N +ATOM 1340 H LEU A 585 19.194 -4.821 34.371 1.00 0.00 H +ATOM 1341 CA LEU A 585 18.772 -6.717 35.302 1.00 25.10 C +ATOM 1342 C LEU A 585 17.370 -6.904 35.859 1.00 24.49 C +ATOM 1343 O LEU A 585 16.973 -8.023 36.220 1.00 24.97 O +ATOM 1344 CB LEU A 585 19.738 -6.264 36.402 1.00 24.95 C +ATOM 1345 CG LEU A 585 19.965 -7.203 37.589 1.00 28.76 C +ATOM 1346 CD1 LEU A 585 20.489 -8.578 37.124 1.00 30.39 C +ATOM 1347 CD2 LEU A 585 20.928 -6.564 38.575 1.00 29.00 C +ATOM 1348 N TYR A 586 16.621 -5.797 35.926 1.00 22.34 N +ATOM 1349 H TYR A 586 17.004 -4.908 35.547 1.00 0.00 H +ATOM 1350 CA TYR A 586 15.285 -5.795 36.513 1.00 21.97 C +ATOM 1351 C TYR A 586 14.282 -5.250 35.509 1.00 20.59 C +ATOM 1352 O TYR A 586 14.140 -4.017 35.374 1.00 20.38 O +ATOM 1353 CB TYR A 586 15.276 -4.922 37.771 1.00 20.69 C +ATOM 1354 CG TYR A 586 16.305 -5.285 38.826 1.00 20.17 C +ATOM 1355 CD1 TYR A 586 16.383 -6.580 39.349 1.00 20.84 C +ATOM 1356 CD2 TYR A 586 17.176 -4.320 39.324 1.00 20.51 C +ATOM 1357 CE1 TYR A 586 17.328 -6.905 40.344 1.00 20.42 C +ATOM 1358 CE2 TYR A 586 18.120 -4.620 40.305 1.00 20.87 C +ATOM 1359 CZ TYR A 586 18.181 -5.916 40.826 1.00 19.83 C +ATOM 1360 OH TYR A 586 19.123 -6.198 41.802 1.00 23.54 O +ATOM 1361 HH TYR A 586 20.030 -6.029 41.443 1.00 0.00 H +ATOM 1362 N SER A 587 13.594 -6.147 34.808 1.00 21.16 N +ATOM 1363 H SER A 587 13.612 -7.148 35.091 1.00 0.00 H +ATOM 1364 CA SER A 587 12.806 -5.734 33.633 1.00 22.08 C +ATOM 1365 C SER A 587 11.601 -4.879 33.973 1.00 21.72 C +ATOM 1366 O SER A 587 11.212 -4.021 33.187 1.00 23.21 O +ATOM 1367 CB SER A 587 12.359 -6.938 32.798 1.00 23.47 C +ATOM 1368 OG SER A 587 11.684 -7.901 33.587 1.00 29.15 O +ATOM 1369 HG SER A 587 12.289 -8.224 34.301 1.00 0.00 H +ATOM 1370 N THR A 588 10.991 -5.145 35.129 1.00 20.87 N +ATOM 1371 H THR A 588 11.293 -5.971 35.684 1.00 0.00 H +ATOM 1372 CA THR A 588 9.903 -4.300 35.636 1.00 20.57 C +ATOM 1373 C THR A 588 10.205 -3.894 37.074 1.00 19.37 C +ATOM 1374 O THR A 588 11.082 -4.468 37.704 1.00 20.18 O +ATOM 1375 CB THR A 588 8.521 -4.978 35.565 1.00 20.82 C +ATOM 1376 OG1 THR A 588 8.479 -6.089 36.455 1.00 21.13 O +ATOM 1377 HG1 THR A 588 8.642 -5.776 37.380 1.00 0.00 H +ATOM 1378 CG2 THR A 588 8.214 -5.448 34.142 1.00 21.54 C +ATOM 1379 N SER A 589 9.512 -2.864 37.579 1.00 19.26 N +ATOM 1380 H SER A 589 8.777 -2.414 36.996 1.00 0.00 H +ATOM 1381 CA SER A 589 9.765 -2.348 38.947 1.00 17.69 C +ATOM 1382 C SER A 589 11.247 -2.180 39.201 1.00 16.93 C +ATOM 1383 O SER A 589 11.744 -2.612 40.223 1.00 17.42 O +ATOM 1384 CB SER A 589 9.145 -3.264 40.010 1.00 18.70 C +ATOM 1385 OG SER A 589 7.770 -3.424 39.760 1.00 18.40 O +ATOM 1386 HG SER A 589 7.325 -2.540 39.790 1.00 0.00 H +ATOM 1387 N THR A 590 11.927 -1.520 38.257 1.00 17.12 N +ATOM 1388 H THR A 590 11.398 -0.974 37.547 1.00 0.00 H +ATOM 1389 CA THR A 590 13.369 -1.539 38.188 1.00 18.00 C +ATOM 1390 C THR A 590 14.058 -1.045 39.444 1.00 16.39 C +ATOM 1391 O THR A 590 14.821 -1.769 40.066 1.00 16.76 O +ATOM 1392 CB THR A 590 13.859 -0.758 36.966 1.00 18.39 C +ATOM 1393 OG1 THR A 590 13.319 -1.380 35.792 1.00 20.14 O +ATOM 1394 HG1 THR A 590 13.630 -2.319 35.744 1.00 0.00 H +ATOM 1395 CG2 THR A 590 15.386 -0.772 36.889 1.00 19.90 C +ATOM 1396 N MET A 591 13.809 0.208 39.805 1.00 15.87 N +ATOM 1397 H MET A 591 13.187 0.810 39.229 1.00 0.00 H +ATOM 1398 CA MET A 591 14.417 0.723 41.014 1.00 15.34 C +ATOM 1399 C MET A 591 13.969 -0.031 42.282 1.00 15.73 C +ATOM 1400 O MET A 591 14.749 -0.206 43.184 1.00 16.11 O +ATOM 1401 CB MET A 591 14.063 2.198 41.186 1.00 17.43 C +ATOM 1402 CG MET A 591 14.881 3.134 40.271 1.00 17.99 C +ATOM 1403 SD MET A 591 16.654 2.891 40.394 1.00 19.40 S +ATOM 1404 CE MET A 591 16.953 3.152 42.155 1.00 19.03 C +ATOM 1405 N GLU A 592 12.711 -0.455 42.335 1.00 15.97 N +ATOM 1406 H GLU A 592 12.077 -0.305 41.524 1.00 0.00 H +ATOM 1407 CA GLU A 592 12.214 -1.139 43.545 1.00 16.07 C +ATOM 1408 C GLU A 592 12.897 -2.482 43.749 1.00 15.72 C +ATOM 1409 O GLU A 592 13.236 -2.864 44.877 1.00 16.01 O +ATOM 1410 CB GLU A 592 10.683 -1.304 43.479 1.00 16.33 C +ATOM 1411 CG GLU A 592 9.946 0.043 43.457 1.00 16.92 C +ATOM 1412 CD GLU A 592 10.006 0.794 42.093 1.00 20.48 C +ATOM 1413 OE1 GLU A 592 10.206 0.164 41.014 1.00 17.08 O +ATOM 1414 OE2 GLU A 592 9.871 2.039 42.119 1.00 20.36 O +ATOM 1415 N GLN A 593 13.146 -3.208 42.654 1.00 16.50 N +ATOM 1416 H GLN A 593 12.759 -2.935 41.728 1.00 0.00 H +ATOM 1417 CA GLN A 593 13.993 -4.416 42.806 1.00 15.70 C +ATOM 1418 C GLN A 593 15.408 -4.078 43.290 1.00 15.95 C +ATOM 1419 O GLN A 593 15.965 -4.792 44.116 1.00 18.32 O +ATOM 1420 CB GLN A 593 14.037 -5.238 41.511 1.00 14.03 C +ATOM 1421 CG GLN A 593 12.691 -5.730 41.014 1.00 17.88 C +ATOM 1422 CD GLN A 593 12.840 -6.937 40.098 1.00 19.10 C +ATOM 1423 OE1 GLN A 593 13.366 -7.984 40.505 1.00 20.31 O +ATOM 1424 NE2 GLN A 593 12.395 -6.793 38.857 1.00 20.63 N +ATOM 1425 1HE2 GLN A 593 12.480 -7.578 38.180 1.00 0.00 H +ATOM 1426 2HE2 GLN A 593 11.961 -5.895 38.561 1.00 0.00 H +ATOM 1427 N HIS A 594 15.963 -2.949 42.843 1.00 15.89 N +ATOM 1428 H HIS A 594 15.460 -2.368 42.143 1.00 0.00 H +ATOM 1429 CA HIS A 594 17.262 -2.529 43.327 1.00 16.88 C +ATOM 1430 C HIS A 594 17.199 -2.180 44.822 1.00 17.88 C +ATOM 1431 O HIS A 594 18.101 -2.523 45.584 1.00 18.15 O +ATOM 1432 CB HIS A 594 17.767 -1.348 42.504 1.00 17.37 C +ATOM 1433 CG HIS A 594 19.093 -0.848 42.949 1.00 18.33 C +ATOM 1434 ND1 HIS A 594 20.238 -1.612 42.874 1.00 21.66 N +ATOM 1435 CD2 HIS A 594 19.458 0.338 43.478 1.00 19.85 C +ATOM 1436 CE1 HIS A 594 21.249 -0.920 43.356 1.00 19.07 C +ATOM 1437 NE2 HIS A 594 20.808 0.269 43.729 1.00 20.38 N +ATOM 1438 N HIS A 595 16.131 -1.503 45.260 1.00 17.22 N +ATOM 1439 H HIS A 595 15.353 -1.265 44.612 1.00 0.00 H +ATOM 1440 CA HIS A 595 16.076 -1.106 46.657 1.00 16.22 C +ATOM 1441 C HIS A 595 16.029 -2.347 47.550 1.00 16.82 C +ATOM 1442 O HIS A 595 16.629 -2.344 48.624 1.00 15.74 O +ATOM 1443 CB HIS A 595 14.834 -0.240 46.965 1.00 15.90 C +ATOM 1444 CG HIS A 595 14.695 0.991 46.107 1.00 16.02 C +ATOM 1445 ND1 HIS A 595 15.702 1.914 45.933 1.00 16.84 N +ATOM 1446 CD2 HIS A 595 13.627 1.466 45.409 1.00 15.88 C +ATOM 1447 CE1 HIS A 595 15.267 2.901 45.160 1.00 16.34 C +ATOM 1448 NE2 HIS A 595 14.011 2.649 44.823 1.00 16.08 N +ATOM 1449 N PHE A 596 15.310 -3.388 47.117 1.00 15.29 N +ATOM 1450 H PHE A 596 14.776 -3.312 46.228 1.00 0.00 H +ATOM 1451 CA PHE A 596 15.269 -4.636 47.886 1.00 16.40 C +ATOM 1452 C PHE A 596 16.638 -5.298 47.901 1.00 16.55 C +ATOM 1453 O PHE A 596 17.107 -5.746 48.954 1.00 16.65 O +ATOM 1454 CB PHE A 596 14.185 -5.594 47.372 1.00 16.04 C +ATOM 1455 CG PHE A 596 14.181 -6.912 48.108 1.00 18.31 C +ATOM 1456 CD1 PHE A 596 13.784 -6.966 49.444 1.00 17.73 C +ATOM 1457 CD2 PHE A 596 14.649 -8.067 47.493 1.00 19.90 C +ATOM 1458 CE1 PHE A 596 13.799 -8.172 50.134 1.00 17.61 C +ATOM 1459 CE2 PHE A 596 14.669 -9.279 48.182 1.00 21.06 C +ATOM 1460 CZ PHE A 596 14.253 -9.321 49.502 1.00 18.52 C +ATOM 1461 N SER A 597 17.282 -5.325 46.738 1.00 17.16 N +ATOM 1462 H SER A 597 16.832 -4.959 45.875 1.00 0.00 H +ATOM 1463 CA SER A 597 18.632 -5.878 46.695 1.00 18.24 C +ATOM 1464 C SER A 597 19.586 -5.138 47.664 1.00 19.23 C +ATOM 1465 O SER A 597 20.411 -5.755 48.348 1.00 18.87 O +ATOM 1466 CB SER A 597 19.128 -5.844 45.261 1.00 19.66 C +ATOM 1467 OG SER A 597 20.440 -6.378 45.223 1.00 23.54 O +ATOM 1468 HG SER A 597 20.425 -7.311 45.553 1.00 0.00 H +ATOM 1469 N GLN A 598 19.457 -3.812 47.741 1.00 17.62 N +ATOM 1470 H GLN A 598 18.777 -3.339 47.113 1.00 0.00 H +ATOM 1471 CA GLN A 598 20.230 -3.004 48.669 1.00 17.01 C +ATOM 1472 C GLN A 598 19.936 -3.325 50.138 1.00 17.62 C +ATOM 1473 O GLN A 598 20.839 -3.316 50.980 1.00 20.18 O +ATOM 1474 CB GLN A 598 19.972 -1.514 48.439 1.00 17.51 C +ATOM 1475 CG GLN A 598 20.565 -1.018 47.148 1.00 21.55 C +ATOM 1476 CD GLN A 598 22.020 -0.704 47.286 1.00 23.85 C +ATOM 1477 OE1 GLN A 598 22.412 0.176 48.044 1.00 25.74 O +ATOM 1478 NE2 GLN A 598 22.844 -1.433 46.549 1.00 27.90 N +ATOM 1479 1HE2 GLN A 598 23.870 -1.269 46.600 1.00 0.00 H +ATOM 1480 2HE2 GLN A 598 22.465 -2.169 45.920 1.00 0.00 H +ATOM 1481 N THR A 599 18.671 -3.589 50.436 1.00 18.17 N +ATOM 1482 H THR A 599 17.951 -3.532 49.688 1.00 0.00 H +ATOM 1483 CA THR A 599 18.266 -3.958 51.789 1.00 17.66 C +ATOM 1484 C THR A 599 18.985 -5.239 52.217 1.00 17.63 C +ATOM 1485 O THR A 599 19.587 -5.300 53.302 1.00 18.36 O +ATOM 1486 CB THR A 599 16.731 -4.134 51.826 1.00 16.16 C +ATOM 1487 OG1 THR A 599 16.128 -2.897 51.442 1.00 17.59 O +ATOM 1488 HG1 THR A 599 16.421 -2.659 50.527 1.00 0.00 H +ATOM 1489 CG2 THR A 599 16.233 -4.528 53.223 1.00 18.24 C +ATOM 1490 N VAL A 600 18.916 -6.242 51.353 1.00 18.77 N +ATOM 1491 H VAL A 600 18.367 -6.125 50.477 1.00 0.00 H +ATOM 1492 CA VAL A 600 19.605 -7.524 51.612 1.00 19.86 C +ATOM 1493 C VAL A 600 21.130 -7.319 51.760 1.00 19.65 C +ATOM 1494 O VAL A 600 21.742 -7.860 52.689 1.00 19.43 O +ATOM 1495 CB VAL A 600 19.253 -8.566 50.533 1.00 20.56 C +ATOM 1496 CG1 VAL A 600 20.081 -9.874 50.752 1.00 22.96 C +ATOM 1497 CG2 VAL A 600 17.768 -8.891 50.540 1.00 21.27 C +ATOM 1498 N SER A 601 21.734 -6.482 50.910 1.00 18.99 N +ATOM 1499 H SER A 601 21.184 -6.021 50.157 1.00 0.00 H +ATOM 1500 CA SER A 601 23.182 -6.210 51.038 1.00 20.51 C +ATOM 1501 C SER A 601 23.536 -5.655 52.431 1.00 20.88 C +ATOM 1502 O SER A 601 24.557 -6.036 53.033 1.00 21.00 O +ATOM 1503 CB SER A 601 23.633 -5.243 49.956 1.00 21.13 C +ATOM 1504 OG SER A 601 23.453 -5.823 48.673 0.60 23.57 O +ATOM 1505 HG SER A 601 22.495 -6.035 48.540 1.00 0.00 H +ATOM 1506 N ILE A 602 22.716 -4.748 52.964 1.00 19.93 N +ATOM 1507 H ILE A 602 21.861 -4.463 52.445 1.00 0.00 H +ATOM 1508 CA ILE A 602 23.000 -4.151 54.262 1.00 20.37 C +ATOM 1509 C ILE A 602 22.822 -5.189 55.387 1.00 21.13 C +ATOM 1510 O ILE A 602 23.664 -5.265 56.293 1.00 21.54 O +ATOM 1511 CB ILE A 602 22.132 -2.888 54.504 1.00 21.17 C +ATOM 1512 CG1 ILE A 602 22.592 -1.772 53.548 1.00 20.70 C +ATOM 1513 CG2 ILE A 602 22.236 -2.420 55.957 1.00 22.26 C +ATOM 1514 CD1 ILE A 602 21.663 -0.552 53.522 1.00 21.74 C +ATOM 1515 N LEU A 603 21.781 -6.011 55.293 1.00 21.29 N +ATOM 1516 H LEU A 603 21.102 -5.879 54.516 1.00 0.00 H +ATOM 1517 CA LEU A 603 21.560 -7.108 56.260 1.00 23.29 C +ATOM 1518 C LEU A 603 22.751 -8.053 56.293 1.00 24.91 C +ATOM 1519 O LEU A 603 23.062 -8.627 57.338 1.00 27.09 O +ATOM 1520 CB LEU A 603 20.309 -7.908 55.919 1.00 24.26 C +ATOM 1521 CG LEU A 603 18.955 -7.302 56.282 1.00 25.19 C +ATOM 1522 CD1 LEU A 603 17.853 -8.094 55.595 1.00 23.91 C +ATOM 1523 CD2 LEU A 603 18.733 -7.237 57.807 1.00 21.94 C +ATOM 1524 N GLN A 604 23.413 -8.198 55.157 1.00 25.26 N +ATOM 1525 H GLN A 604 23.129 -7.636 54.330 1.00 0.00 H +ATOM 1526 CA GLN A 604 24.535 -9.130 55.035 1.00 26.61 C +ATOM 1527 C GLN A 604 25.843 -8.540 55.544 1.00 27.03 C +ATOM 1528 O GLN A 604 26.845 -9.259 55.660 1.00 28.30 O +ATOM 1529 CB GLN A 604 24.698 -9.599 53.585 1.00 27.64 C +ATOM 1530 CG GLN A 604 23.630 -10.571 53.139 1.00 30.55 C +ATOM 1531 CD GLN A 604 23.717 -10.925 51.666 1.00 33.71 C +ATOM 1532 OE1 GLN A 604 24.502 -10.348 50.915 1.00 36.24 O +ATOM 1533 NE2 GLN A 604 22.899 -11.879 51.242 1.00 35.09 N +ATOM 1534 1HE2 GLN A 604 22.906 -12.164 50.242 1.00 0.00 H +ATOM 1535 2HE2 GLN A 604 22.250 -12.342 51.910 1.00 0.00 H +ATOM 1536 N LEU A 605 25.877 -7.247 55.848 1.00 25.50 N +ATOM 1537 H LEU A 605 25.058 -6.639 55.644 1.00 0.00 H +ATOM 1538 CA LEU A 605 27.075 -6.686 56.471 1.00 24.98 C +ATOM 1539 C LEU A 605 27.303 -7.279 57.866 1.00 25.57 C +ATOM 1540 O LEU A 605 26.347 -7.619 58.587 1.00 25.31 O +ATOM 1541 CB LEU A 605 27.006 -5.167 56.581 1.00 25.70 C +ATOM 1542 CG LEU A 605 26.904 -4.378 55.283 1.00 25.41 C +ATOM 1543 CD1 LEU A 605 26.557 -2.942 55.608 1.00 25.90 C +ATOM 1544 CD2 LEU A 605 28.213 -4.463 54.472 1.00 27.82 C +ATOM 1545 N GLU A 606 28.582 -7.446 58.216 1.00 27.57 N +ATOM 1546 H GLU A 606 29.334 -7.164 57.555 1.00 0.00 H +ATOM 1547 CA GLU A 606 28.940 -8.017 59.509 1.00 26.99 C +ATOM 1548 C GLU A 606 28.254 -7.231 60.620 1.00 26.85 C +ATOM 1549 O GLU A 606 28.315 -5.991 60.652 1.00 27.10 O +ATOM 1550 CB GLU A 606 30.467 -8.039 59.704 1.00 28.41 C +ATOM 1551 N GLY A 607 27.566 -7.948 61.500 1.00 26.22 N +ATOM 1552 H GLY A 607 27.474 -8.974 61.358 1.00 0.00 H +ATOM 1553 CA GLY A 607 26.935 -7.330 62.662 1.00 26.50 C +ATOM 1554 C GLY A 607 25.668 -6.531 62.380 1.00 25.60 C +ATOM 1555 O GLY A 607 25.177 -5.832 63.262 1.00 27.74 O +ATOM 1556 N HIS A 608 25.137 -6.644 61.158 1.00 25.56 N +ATOM 1557 H HIS A 608 25.570 -7.303 60.480 1.00 0.00 H +ATOM 1558 CA HIS A 608 23.959 -5.865 60.743 1.00 23.99 C +ATOM 1559 C HIS A 608 22.689 -6.706 60.599 1.00 24.10 C +ATOM 1560 O HIS A 608 21.592 -6.157 60.314 1.00 23.24 O +ATOM 1561 CB HIS A 608 24.218 -5.199 59.377 1.00 23.11 C +ATOM 1562 CG HIS A 608 25.120 -4.001 59.422 1.00 22.87 C +ATOM 1563 ND1 HIS A 608 26.449 -4.063 59.819 1.00 23.27 N +ATOM 1564 CD2 HIS A 608 24.900 -2.715 59.045 1.00 21.16 C +ATOM 1565 CE1 HIS A 608 26.986 -2.860 59.723 1.00 23.42 C +ATOM 1566 NE2 HIS A 608 26.073 -2.026 59.245 1.00 24.37 N +ATOM 1567 N ASN A 609 22.790 -8.029 60.738 1.00 22.33 N +ATOM 1568 H ASN A 609 23.683 -8.475 61.032 1.00 0.00 H +ATOM 1569 CA ASN A 609 21.599 -8.827 60.462 1.00 22.68 C +ATOM 1570 C ASN A 609 20.640 -8.881 61.645 1.00 22.41 C +ATOM 1571 O ASN A 609 20.676 -9.805 62.476 1.00 22.61 O +ATOM 1572 CB ASN A 609 21.910 -10.225 59.946 1.00 22.54 C +ATOM 1573 CG ASN A 609 20.718 -10.845 59.228 1.00 24.73 C +ATOM 1574 OD1 ASN A 609 19.565 -10.601 59.579 1.00 24.58 O +ATOM 1575 ND2 ASN A 609 20.993 -11.635 58.201 1.00 25.78 N +ATOM 1576 1HD2 ASN A 609 20.220 -12.073 57.661 1.00 0.00 H +ATOM 1577 2HD2 ASN A 609 21.982 -11.817 57.935 1.00 0.00 H +ATOM 1578 N ILE A 610 19.735 -7.904 61.668 1.00 21.40 N +ATOM 1579 H ILE A 610 19.735 -7.206 60.897 1.00 0.00 H +ATOM 1580 CA ILE A 610 18.748 -7.773 62.726 1.00 21.30 C +ATOM 1581 C ILE A 610 17.746 -8.916 62.780 1.00 21.16 C +ATOM 1582 O ILE A 610 17.071 -9.060 63.789 1.00 21.50 O +ATOM 1583 CB ILE A 610 18.019 -6.415 62.626 1.00 21.00 C +ATOM 1584 CG1 ILE A 610 17.230 -6.313 61.301 1.00 21.16 C +ATOM 1585 CG2 ILE A 610 19.016 -5.270 62.847 1.00 21.62 C +ATOM 1586 CD1 ILE A 610 16.475 -4.973 61.120 1.00 19.63 C +ATOM 1587 N PHE A 611 17.676 -9.727 61.717 1.00 21.54 N +ATOM 1588 H PHE A 611 18.348 -9.587 60.935 1.00 0.00 H +ATOM 1589 CA PHE A 611 16.690 -10.803 61.614 1.00 21.60 C +ATOM 1590 C PHE A 611 17.263 -12.183 61.914 1.00 22.96 C +ATOM 1591 O PHE A 611 16.548 -13.164 61.831 1.00 21.14 O +ATOM 1592 CB PHE A 611 16.030 -10.826 60.226 1.00 22.05 C +ATOM 1593 CG PHE A 611 15.188 -9.623 59.944 1.00 20.72 C +ATOM 1594 CD1 PHE A 611 15.465 -8.824 58.842 1.00 21.35 C +ATOM 1595 CD2 PHE A 611 14.111 -9.290 60.779 1.00 21.28 C +ATOM 1596 CE1 PHE A 611 14.703 -7.697 58.587 1.00 21.96 C +ATOM 1597 CE2 PHE A 611 13.347 -8.173 60.515 1.00 20.82 C +ATOM 1598 CZ PHE A 611 13.647 -7.381 59.409 1.00 19.37 C +ATOM 1599 N SER A 612 18.544 -12.236 62.259 1.00 23.53 N +ATOM 1600 H SER A 612 19.073 -11.352 62.402 1.00 0.00 H +ATOM 1601 CA SER A 612 19.225 -13.525 62.442 1.00 25.76 C +ATOM 1602 C SER A 612 18.638 -14.406 63.516 1.00 26.29 C +ATOM 1603 O SER A 612 18.731 -15.640 63.427 1.00 26.28 O +ATOM 1604 CB SER A 612 20.686 -13.280 62.724 1.00 25.61 C +ATOM 1605 OG SER A 612 21.303 -13.014 61.500 1.00 28.75 O +ATOM 1606 HG SER A 612 22.268 -12.848 61.647 1.00 0.00 H +ATOM 1607 N THR A 613 18.024 -13.778 64.519 1.00 25.77 N +ATOM 1608 H THR A 613 17.984 -12.739 64.517 1.00 0.00 H +ATOM 1609 CA THR A 613 17.402 -14.515 65.627 1.00 26.35 C +ATOM 1610 C THR A 613 16.018 -15.078 65.349 1.00 26.19 C +ATOM 1611 O THR A 613 15.431 -15.736 66.216 1.00 26.48 O +ATOM 1612 CB THR A 613 17.339 -13.675 66.905 1.00 27.09 C +ATOM 1613 OG1 THR A 613 16.657 -12.440 66.631 1.00 28.62 O +ATOM 1614 HG1 THR A 613 16.616 -11.897 67.457 1.00 0.00 H +ATOM 1615 CG2 THR A 613 18.737 -13.380 67.406 1.00 26.79 C +ATOM 1616 N LEU A 614 15.470 -14.829 64.165 1.00 24.25 N +ATOM 1617 H LEU A 614 15.932 -14.163 63.514 1.00 0.00 H +ATOM 1618 CA LEU A 614 14.236 -15.476 63.772 1.00 24.45 C +ATOM 1619 C LEU A 614 14.530 -16.924 63.418 1.00 24.91 C +ATOM 1620 O LEU A 614 15.631 -17.229 62.939 1.00 25.52 O +ATOM 1621 CB LEU A 614 13.644 -14.782 62.546 1.00 23.25 C +ATOM 1622 CG LEU A 614 13.206 -13.333 62.800 1.00 24.14 C +ATOM 1623 CD1 LEU A 614 12.820 -12.694 61.492 1.00 23.52 C +ATOM 1624 CD2 LEU A 614 12.065 -13.231 63.827 1.00 24.51 C +ATOM 1625 N SER A 615 13.551 -17.805 63.614 1.00 24.89 N +ATOM 1626 H SER A 615 12.682 -17.511 64.104 1.00 0.00 H +ATOM 1627 CA SER A 615 13.690 -19.188 63.143 1.00 26.23 C +ATOM 1628 C SER A 615 13.933 -19.174 61.628 1.00 27.08 C +ATOM 1629 O SER A 615 13.638 -18.178 60.941 1.00 25.86 O +ATOM 1630 CB SER A 615 12.433 -19.996 63.445 1.00 26.67 C +ATOM 1631 OG SER A 615 11.377 -19.569 62.594 1.00 26.75 O +ATOM 1632 HG SER A 615 10.562 -20.095 62.792 1.00 0.00 H +ATOM 1633 N SER A 616 14.461 -20.267 61.094 1.00 28.08 N +ATOM 1634 H SER A 616 14.683 -21.082 61.701 1.00 0.00 H +ATOM 1635 CA SER A 616 14.733 -20.336 59.664 1.00 28.49 C +ATOM 1636 C SER A 616 13.483 -20.019 58.842 1.00 28.10 C +ATOM 1637 O SER A 616 13.566 -19.324 57.818 1.00 28.97 O +ATOM 1638 CB SER A 616 15.356 -21.691 59.275 1.00 28.75 C +ATOM 1639 OG SER A 616 14.429 -22.754 59.409 0.60 28.14 O +ATOM 1640 HG SER A 616 14.126 -22.809 60.350 1.00 0.00 H +ATOM 1641 N SER A 617 12.325 -20.475 59.327 1.00 27.86 N +ATOM 1642 H SER A 617 12.340 -21.007 60.220 1.00 0.00 H +ATOM 1643 CA SER A 617 11.043 -20.266 58.670 1.00 27.82 C +ATOM 1644 C SER A 617 10.584 -18.800 58.729 1.00 26.85 C +ATOM 1645 O SER A 617 10.134 -18.234 57.725 1.00 26.19 O +ATOM 1646 CB SER A 617 9.974 -21.137 59.334 1.00 29.16 C +ATOM 1647 OG SER A 617 8.730 -20.949 58.692 1.00 32.32 O +ATOM 1648 HG SER A 617 8.046 -21.516 59.128 1.00 0.00 H +ATOM 1649 N GLU A 618 10.685 -18.202 59.909 1.00 25.68 N +ATOM 1650 H GLU A 618 11.083 -18.719 60.719 1.00 0.00 H +ATOM 1651 CA GLU A 618 10.238 -16.814 60.077 1.00 25.82 C +ATOM 1652 C GLU A 618 11.164 -15.840 59.361 1.00 25.31 C +ATOM 1653 O GLU A 618 10.728 -14.758 58.918 1.00 23.32 O +ATOM 1654 CB GLU A 618 10.099 -16.457 61.555 1.00 26.55 C +ATOM 1655 CG GLU A 618 8.935 -17.180 62.240 1.00 30.26 C +ATOM 1656 CD GLU A 618 8.442 -16.468 63.490 1.00 33.75 C +ATOM 1657 OE1 GLU A 618 7.221 -16.528 63.769 1.00 36.01 O +ATOM 1658 OE2 GLU A 618 9.265 -15.833 64.194 1.00 36.55 O +ATOM 1659 N TYR A 619 12.430 -16.222 59.244 1.00 24.19 N +ATOM 1660 H TYR A 619 12.735 -17.114 59.682 1.00 0.00 H +ATOM 1661 CA TYR A 619 13.401 -15.418 58.515 1.00 24.10 C +ATOM 1662 C TYR A 619 13.036 -15.317 57.039 1.00 24.19 C +ATOM 1663 O TYR A 619 13.110 -14.237 56.435 1.00 23.20 O +ATOM 1664 CB TYR A 619 14.804 -15.997 58.675 1.00 24.22 C +ATOM 1665 CG TYR A 619 15.880 -15.158 58.029 1.00 25.47 C +ATOM 1666 CD1 TYR A 619 16.515 -14.160 58.736 1.00 26.55 C +ATOM 1667 CD2 TYR A 619 16.253 -15.363 56.698 1.00 25.88 C +ATOM 1668 CE1 TYR A 619 17.509 -13.380 58.144 1.00 27.02 C +ATOM 1669 CE2 TYR A 619 17.241 -14.593 56.100 1.00 28.36 C +ATOM 1670 CZ TYR A 619 17.853 -13.599 56.828 1.00 28.19 C +ATOM 1671 OH TYR A 619 18.821 -12.830 56.244 1.00 30.06 O +ATOM 1672 HH TYR A 619 18.439 -12.358 55.462 1.00 0.00 H +ATOM 1673 N GLU A 620 12.692 -16.456 56.443 1.00 22.99 N +ATOM 1674 H GLU A 620 12.741 -17.348 56.976 1.00 0.00 H +ATOM 1675 CA GLU A 620 12.248 -16.473 55.057 1.00 23.48 C +ATOM 1676 C GLU A 620 10.982 -15.652 54.895 1.00 22.44 C +ATOM 1677 O GLU A 620 10.816 -14.930 53.901 1.00 22.49 O +ATOM 1678 CB GLU A 620 11.985 -17.906 54.588 1.00 24.32 C +ATOM 1679 CG GLU A 620 13.253 -18.674 54.383 1.00 29.18 C +ATOM 1680 CD GLU A 620 13.036 -20.171 54.251 1.00 31.86 C +ATOM 1681 OE1 GLU A 620 11.876 -20.646 54.366 1.00 32.32 O +ATOM 1682 OE2 GLU A 620 14.052 -20.864 54.030 1.00 36.89 O +ATOM 1683 N GLN A 621 10.074 -15.785 55.849 1.00 22.46 N +ATOM 1684 H GLN A 621 10.279 -16.389 56.670 1.00 0.00 H +ATOM 1685 CA GLN A 621 8.817 -15.111 55.767 1.00 21.73 C +ATOM 1686 C GLN A 621 8.995 -13.605 55.851 1.00 21.10 C +ATOM 1687 O GLN A 621 8.311 -12.865 55.132 1.00 19.55 O +ATOM 1688 CB GLN A 621 7.894 -15.554 56.898 1.00 23.38 C +ATOM 1689 CG GLN A 621 7.272 -16.946 56.711 1.00 27.53 C +ATOM 1690 CD GLN A 621 6.597 -17.432 57.987 1.00 31.30 C +ATOM 1691 OE1 GLN A 621 6.101 -16.637 58.781 1.00 34.54 O +ATOM 1692 NE2 GLN A 621 6.592 -18.747 58.194 1.00 33.54 N +ATOM 1693 1HE2 GLN A 621 6.157 -19.136 59.055 1.00 0.00 H +ATOM 1694 2HE2 GLN A 621 7.023 -19.385 57.495 1.00 0.00 H +ATOM 1695 N VAL A 622 9.890 -13.146 56.724 1.00 18.31 N +ATOM 1696 H VAL A 622 10.458 -13.801 57.298 1.00 0.00 H +ATOM 1697 CA VAL A 622 10.056 -11.685 56.858 1.00 18.68 C +ATOM 1698 C VAL A 622 10.704 -11.085 55.620 1.00 18.75 C +ATOM 1699 O VAL A 622 10.353 -9.966 55.205 1.00 17.79 O +ATOM 1700 CB VAL A 622 10.740 -11.233 58.178 1.00 17.96 C +ATOM 1701 CG1 VAL A 622 12.245 -11.349 58.094 1.00 20.35 C +ATOM 1702 CG2 VAL A 622 10.350 -9.805 58.524 1.00 18.53 C +ATOM 1703 N LEU A 623 11.675 -11.781 55.037 1.00 19.53 N +ATOM 1704 H LEU A 623 11.993 -12.687 55.436 1.00 0.00 H +ATOM 1705 CA LEU A 623 12.288 -11.244 53.820 1.00 19.72 C +ATOM 1706 C LEU A 623 11.277 -11.143 52.674 1.00 19.07 C +ATOM 1707 O LEU A 623 11.341 -10.205 51.858 1.00 18.85 O +ATOM 1708 CB LEU A 623 13.537 -12.028 53.393 1.00 20.36 C +ATOM 1709 CG LEU A 623 14.892 -11.710 54.027 0.60 20.04 C +ATOM 1710 CD1 LEU A 623 15.851 -12.829 53.605 0.60 23.68 C +ATOM 1711 CD2 LEU A 623 15.466 -10.321 53.667 0.60 20.68 C +ATOM 1712 N GLU A 624 10.325 -12.082 52.625 1.00 19.06 N +ATOM 1713 H GLU A 624 10.352 -12.857 53.317 1.00 0.00 H +ATOM 1714 CA GLU A 624 9.256 -12.060 51.642 1.00 19.17 C +ATOM 1715 C GLU A 624 8.262 -10.924 51.913 1.00 18.54 C +ATOM 1716 O GLU A 624 7.841 -10.233 50.990 1.00 19.18 O +ATOM 1717 CB GLU A 624 8.525 -13.403 51.608 1.00 21.42 C +ATOM 1718 CG GLU A 624 9.081 -14.394 50.576 1.00 24.64 C +ATOM 1719 CD GLU A 624 9.005 -13.843 49.138 1.00 24.52 C +ATOM 1720 OE1 GLU A 624 10.069 -13.397 48.629 1.00 27.27 O +ATOM 1721 OE2 GLU A 624 7.893 -13.835 48.553 1.00 28.48 O +ATOM 1722 N ILE A 625 7.920 -10.698 53.183 1.00 17.90 N +ATOM 1723 H ILE A 625 8.212 -11.367 53.924 1.00 0.00 H +ATOM 1724 CA ILE A 625 7.136 -9.513 53.540 1.00 16.92 C +ATOM 1725 C ILE A 625 7.826 -8.243 53.037 1.00 16.37 C +ATOM 1726 O ILE A 625 7.192 -7.371 52.435 1.00 17.10 O +ATOM 1727 CB ILE A 625 6.913 -9.431 55.072 1.00 15.45 C +ATOM 1728 CG1 ILE A 625 5.877 -10.493 55.496 1.00 17.06 C +ATOM 1729 CG2 ILE A 625 6.417 -8.052 55.444 1.00 18.29 C +ATOM 1730 CD1 ILE A 625 5.882 -10.774 56.998 1.00 17.17 C +ATOM 1731 N ILE A 626 9.135 -8.152 53.281 1.00 15.69 N +ATOM 1732 H ILE A 626 9.628 -8.949 53.732 1.00 0.00 H +ATOM 1733 CA ILE A 626 9.887 -6.948 52.923 1.00 15.56 C +ATOM 1734 C ILE A 626 9.962 -6.796 51.397 1.00 15.55 C +ATOM 1735 O ILE A 626 9.764 -5.688 50.869 1.00 15.26 O +ATOM 1736 CB ILE A 626 11.287 -6.969 53.588 1.00 15.67 C +ATOM 1737 CG1 ILE A 626 11.135 -6.782 55.099 1.00 16.19 C +ATOM 1738 CG2 ILE A 626 12.224 -5.852 53.030 1.00 15.41 C +ATOM 1739 CD1 ILE A 626 12.382 -7.064 55.929 1.00 18.83 C +ATOM 1740 N ARG A 627 10.266 -7.897 50.703 1.00 15.52 N +ATOM 1741 H ARG A 627 10.458 -8.789 51.203 1.00 0.00 H +ATOM 1742 CA ARG A 627 10.330 -7.852 49.245 1.00 15.84 C +ATOM 1743 C ARG A 627 9.020 -7.372 48.654 1.00 15.46 C +ATOM 1744 O ARG A 627 8.993 -6.447 47.845 1.00 15.37 O +ATOM 1745 CB ARG A 627 10.698 -9.218 48.646 1.00 15.73 C +ATOM 1746 CG ARG A 627 10.999 -9.165 47.157 1.00 19.19 C +ATOM 1747 CD ARG A 627 11.161 -10.585 46.571 1.00 19.99 C +ATOM 1748 NE ARG A 627 9.948 -11.389 46.723 1.00 22.24 N +ATOM 1749 HE ARG A 627 9.965 -12.133 47.450 1.00 0.00 H +ATOM 1750 CZ ARG A 627 8.825 -11.260 46.020 1.00 22.41 C +ATOM 1751 NH1 ARG A 627 8.707 -10.332 45.070 1.00 24.02 N +ATOM 1752 1HH1 ARG A 627 9.501 -9.692 44.867 1.00 0.00 H +ATOM 1753 2HH1 ARG A 627 7.821 -10.248 44.532 1.00 0.00 H +ATOM 1754 NH2 ARG A 627 7.794 -12.041 46.296 1.00 26.98 N +ATOM 1755 1HH2 ARG A 627 7.865 -12.747 47.056 1.00 0.00 H +ATOM 1756 2HH2 ARG A 627 6.912 -11.949 45.753 1.00 0.00 H +ATOM 1757 N LYS A 628 7.928 -8.006 49.074 1.00 15.87 N +ATOM 1758 H LYS A 628 8.007 -8.754 49.792 1.00 0.00 H +ATOM 1759 CA LYS A 628 6.624 -7.656 48.533 1.00 14.96 C +ATOM 1760 C LYS A 628 6.273 -6.188 48.829 1.00 15.43 C +ATOM 1761 O LYS A 628 5.737 -5.496 47.969 1.00 15.07 O +ATOM 1762 CB LYS A 628 5.567 -8.575 49.117 1.00 16.59 C +ATOM 1763 CG LYS A 628 5.637 -10.014 48.587 1.00 16.42 C +ATOM 1764 CD LYS A 628 4.540 -10.832 49.302 1.00 19.13 C +ATOM 1765 CE LYS A 628 4.649 -12.325 48.992 1.00 20.44 C +ATOM 1766 NZ LYS A 628 3.637 -13.106 49.797 1.00 20.95 N +ATOM 1767 HZ1 LYS A 628 3.813 -12.957 50.811 1.00 0.00 H +ATOM 1768 HZ2 LYS A 628 2.679 -12.779 49.558 1.00 0.00 H +ATOM 1769 HZ3 LYS A 628 3.725 -14.118 49.574 1.00 0.00 H +ATOM 1770 N ALA A 629 6.552 -5.737 50.041 1.00 14.29 N +ATOM 1771 H ALA A 629 6.994 -6.377 50.732 1.00 0.00 H +ATOM 1772 CA ALA A 629 6.254 -4.359 50.433 1.00 13.07 C +ATOM 1773 C ALA A 629 7.045 -3.345 49.620 1.00 13.84 C +ATOM 1774 O ALA A 629 6.520 -2.311 49.202 1.00 15.79 O +ATOM 1775 CB ALA A 629 6.503 -4.189 51.936 1.00 14.23 C +ATOM 1776 N ILE A 630 8.343 -3.618 49.409 1.00 14.56 N +ATOM 1777 H ILE A 630 8.771 -4.481 49.801 1.00 0.00 H +ATOM 1778 CA ILE A 630 9.145 -2.686 48.621 1.00 14.67 C +ATOM 1779 C ILE A 630 8.674 -2.685 47.158 1.00 13.77 C +ATOM 1780 O ILE A 630 8.582 -1.626 46.539 1.00 14.56 O +ATOM 1781 CB ILE A 630 10.677 -2.978 48.781 1.00 15.06 C +ATOM 1782 CG1 ILE A 630 11.126 -2.703 50.234 1.00 15.37 C +ATOM 1783 CG2 ILE A 630 11.561 -2.166 47.764 1.00 14.48 C +ATOM 1784 CD1 ILE A 630 12.626 -2.918 50.488 1.00 16.57 C +ATOM 1785 N ILE A 631 8.380 -3.854 46.603 1.00 13.99 N +ATOM 1786 H ILE A 631 8.465 -4.736 47.148 1.00 0.00 H +ATOM 1787 CA ILE A 631 7.935 -3.879 45.211 1.00 14.63 C +ATOM 1788 C ILE A 631 6.619 -3.111 45.074 1.00 15.60 C +ATOM 1789 O ILE A 631 6.376 -2.452 44.071 1.00 16.06 O +ATOM 1790 CB ILE A 631 7.811 -5.333 44.683 1.00 16.48 C +ATOM 1791 CG1 ILE A 631 9.177 -6.038 44.655 1.00 18.25 C +ATOM 1792 CG2 ILE A 631 7.171 -5.358 43.282 1.00 16.31 C +ATOM 1793 CD1 ILE A 631 10.253 -5.398 43.827 1.00 20.59 C +ATOM 1794 N ALA A 632 5.771 -3.203 46.096 1.00 15.90 N +ATOM 1795 H ALA A 632 6.029 -3.755 46.939 1.00 0.00 H +ATOM 1796 CA ALA A 632 4.485 -2.531 46.032 1.00 15.07 C +ATOM 1797 C ALA A 632 4.599 -1.020 45.938 1.00 14.78 C +ATOM 1798 O ALA A 632 3.636 -0.375 45.541 1.00 16.61 O +ATOM 1799 CB ALA A 632 3.614 -2.907 47.226 1.00 15.64 C +ATOM 1800 N THR A 633 5.729 -0.458 46.361 1.00 13.73 N +ATOM 1801 H THR A 633 6.461 -1.056 46.795 1.00 0.00 H +ATOM 1802 CA THR A 633 5.969 0.996 46.229 1.00 13.68 C +ATOM 1803 C THR A 633 6.157 1.457 44.771 1.00 13.53 C +ATOM 1804 O THR A 633 6.227 2.651 44.523 1.00 15.05 O +ATOM 1805 CB THR A 633 7.152 1.523 47.097 1.00 13.40 C +ATOM 1806 OG1 THR A 633 8.413 0.987 46.630 1.00 14.71 O +ATOM 1807 HG1 THR A 633 8.391 -0.001 46.686 1.00 0.00 H +ATOM 1808 CG2 THR A 633 6.932 1.203 48.568 1.00 15.16 C +ATOM 1809 N ASP A 634 6.220 0.519 43.832 1.00 14.63 N +ATOM 1810 H ASP A 634 6.335 -0.478 44.104 1.00 0.00 H +ATOM 1811 CA ASP A 634 6.128 0.881 42.418 1.00 16.05 C +ATOM 1812 C ASP A 634 4.728 1.379 42.099 1.00 15.06 C +ATOM 1813 O ASP A 634 3.773 0.585 42.038 1.00 15.83 O +ATOM 1814 CB ASP A 634 6.491 -0.326 41.537 1.00 16.05 C +ATOM 1815 CG ASP A 634 6.538 0.021 40.063 1.00 17.19 C +ATOM 1816 OD1 ASP A 634 6.323 1.201 39.705 1.00 17.92 O +ATOM 1817 OD2 ASP A 634 6.770 -0.904 39.264 1.00 17.38 O +ATOM 1818 N LEU A 635 4.588 2.694 41.890 1.00 15.33 N +ATOM 1819 H LEU A 635 5.411 3.328 41.939 1.00 0.00 H +ATOM 1820 CA LEU A 635 3.258 3.225 41.591 1.00 16.16 C +ATOM 1821 C LEU A 635 2.582 2.573 40.375 1.00 16.70 C +ATOM 1822 O LEU A 635 1.361 2.534 40.305 1.00 17.53 O +ATOM 1823 CB LEU A 635 3.251 4.748 41.453 1.00 15.88 C +ATOM 1824 CG LEU A 635 3.338 5.537 42.752 1.00 16.95 C +ATOM 1825 CD1 LEU A 635 3.478 7.013 42.419 1.00 19.05 C +ATOM 1826 CD2 LEU A 635 2.094 5.307 43.649 1.00 18.10 C +ATOM 1827 N ALA A 636 3.354 2.039 39.431 1.00 16.47 N +ATOM 1828 H ALA A 636 4.389 2.126 39.483 1.00 0.00 H +ATOM 1829 CA ALA A 636 2.724 1.328 38.319 1.00 17.91 C +ATOM 1830 C ALA A 636 1.785 0.191 38.769 1.00 16.69 C +ATOM 1831 O ALA A 636 0.723 -0.051 38.141 1.00 18.67 O +ATOM 1832 CB ALA A 636 3.814 0.770 37.412 1.00 17.77 C +ATOM 1833 N LEU A 637 2.146 -0.452 39.885 1.00 16.89 N +ATOM 1834 H LEU A 637 2.995 -0.114 40.381 1.00 0.00 H +ATOM 1835 CA LEU A 637 1.442 -1.586 40.457 1.00 16.76 C +ATOM 1836 C LEU A 637 0.274 -1.120 41.339 1.00 16.13 C +ATOM 1837 O LEU A 637 -0.706 -1.868 41.546 1.00 17.08 O +ATOM 1838 CB LEU A 637 2.409 -2.456 41.267 1.00 16.55 C +ATOM 1839 CG LEU A 637 3.543 -3.052 40.413 1.00 17.83 C +ATOM 1840 CD1 LEU A 637 4.488 -3.854 41.300 1.00 18.62 C +ATOM 1841 CD2 LEU A 637 3.000 -3.899 39.257 1.00 18.25 C +ATOM 1842 N TYR A 638 0.366 0.114 41.836 1.00 15.73 N +ATOM 1843 H TYR A 638 1.195 0.695 41.595 1.00 0.00 H +ATOM 1844 CA TYR A 638 -0.666 0.676 42.711 1.00 16.70 C +ATOM 1845 C TYR A 638 -2.017 0.690 42.007 1.00 16.50 C +ATOM 1846 O TYR A 638 -3.047 0.357 42.601 1.00 16.75 O +ATOM 1847 CB TYR A 638 -0.284 2.107 43.154 1.00 16.10 C +ATOM 1848 CG TYR A 638 -1.505 2.922 43.466 1.00 15.86 C +ATOM 1849 CD1 TYR A 638 -2.209 2.716 44.671 1.00 16.41 C +ATOM 1850 CD2 TYR A 638 -1.974 3.840 42.568 1.00 15.90 C +ATOM 1851 CE1 TYR A 638 -3.370 3.404 44.924 1.00 17.46 C +ATOM 1852 CE2 TYR A 638 -3.166 4.527 42.814 1.00 17.14 C +ATOM 1853 CZ TYR A 638 -3.815 4.315 44.004 1.00 18.21 C +ATOM 1854 OH TYR A 638 -4.959 5.000 44.262 1.00 22.77 O +ATOM 1855 HH TYR A 638 -4.770 5.972 44.252 1.00 0.00 H +ATOM 1856 N PHE A 639 -2.041 1.117 40.746 1.00 16.99 N +ATOM 1857 H PHE A 639 -1.155 1.314 40.239 1.00 0.00 H +ATOM 1858 CA PHE A 639 -3.338 1.305 40.082 1.00 17.50 C +ATOM 1859 C PHE A 639 -4.190 0.037 40.066 1.00 18.16 C +ATOM 1860 O PHE A 639 -5.377 0.067 40.422 1.00 18.83 O +ATOM 1861 CB PHE A 639 -3.123 1.853 38.676 1.00 17.76 C +ATOM 1862 CG PHE A 639 -2.507 3.203 38.676 1.00 19.09 C +ATOM 1863 CD1 PHE A 639 -1.167 3.353 38.401 1.00 19.35 C +ATOM 1864 CD2 PHE A 639 -3.255 4.334 39.007 1.00 20.97 C +ATOM 1865 CE1 PHE A 639 -0.563 4.619 38.418 1.00 21.03 C +ATOM 1866 CE2 PHE A 639 -2.653 5.598 39.030 1.00 21.50 C +ATOM 1867 CZ PHE A 639 -1.302 5.728 38.739 1.00 21.85 C +ATOM 1868 N GLY A 640 -3.553 -1.069 39.712 1.00 17.87 N +ATOM 1869 H GLY A 640 -2.549 -1.009 39.446 1.00 0.00 H +ATOM 1870 CA GLY A 640 -4.216 -2.371 39.684 1.00 18.03 C +ATOM 1871 C GLY A 640 -4.567 -2.868 41.069 1.00 18.16 C +ATOM 1872 O GLY A 640 -5.629 -3.444 41.296 1.00 19.65 O +ATOM 1873 N ASN A 641 -3.661 -2.629 42.017 1.00 17.97 N +ATOM 1874 H ASN A 641 -2.794 -2.105 41.780 1.00 0.00 H +ATOM 1875 CA ASN A 641 -3.871 -3.091 43.372 1.00 16.76 C +ATOM 1876 C ASN A 641 -5.083 -2.413 44.017 1.00 17.76 C +ATOM 1877 O ASN A 641 -5.924 -3.084 44.633 1.00 17.88 O +ATOM 1878 CB ASN A 641 -2.582 -2.872 44.195 1.00 16.56 C +ATOM 1879 CG ASN A 641 -2.675 -3.506 45.590 1.00 17.01 C +ATOM 1880 OD1 ASN A 641 -2.311 -2.889 46.620 1.00 18.59 O +ATOM 1881 ND2 ASN A 641 -3.145 -4.739 45.627 1.00 15.56 N +ATOM 1882 1HD2 ASN A 641 -3.225 -5.238 46.536 1.00 0.00 H +ATOM 1883 2HD2 ASN A 641 -3.435 -5.212 44.747 1.00 0.00 H +ATOM 1884 N ARG A 642 -5.157 -1.087 43.884 1.00 18.33 N +ATOM 1885 H ARG A 642 -4.418 -0.577 43.359 1.00 0.00 H +ATOM 1886 CA ARG A 642 -6.276 -0.346 44.476 1.00 18.98 C +ATOM 1887 C ARG A 642 -7.590 -0.782 43.842 1.00 21.20 C +ATOM 1888 O ARG A 642 -8.559 -0.982 44.565 1.00 20.96 O +ATOM 1889 CB ARG A 642 -6.090 1.161 44.269 1.00 19.44 C +ATOM 1890 CG ARG A 642 -7.084 2.034 45.029 1.00 21.45 C +ATOM 1891 CD ARG A 642 -8.107 2.697 44.084 1.00 24.55 C +ATOM 1892 NE ARG A 642 -9.137 3.340 44.898 1.00 29.91 N +ATOM 1893 HE ARG A 642 -8.934 3.463 45.911 1.00 0.00 H +ATOM 1894 CZ ARG A 642 -10.310 3.781 44.456 1.00 32.21 C +ATOM 1895 NH1 ARG A 642 -10.638 3.670 43.171 1.00 32.74 N +ATOM 1896 1HH1 ARG A 642 -9.973 3.234 42.500 1.00 0.00 H +ATOM 1897 2HH1 ARG A 642 -11.559 4.019 42.837 1.00 0.00 H +ATOM 1898 NH2 ARG A 642 -11.156 4.355 45.317 1.00 30.57 N +ATOM 1899 1HH2 ARG A 642 -10.893 4.452 46.318 1.00 0.00 H +ATOM 1900 2HH2 ARG A 642 -12.078 4.705 44.985 1.00 0.00 H +ATOM 1901 N LYS A 643 -7.609 -0.913 42.518 1.00 22.08 N +ATOM 1902 H LYS A 643 -6.750 -0.691 41.975 1.00 0.00 H +ATOM 1903 CA LYS A 643 -8.816 -1.365 41.798 1.00 23.80 C +ATOM 1904 C LYS A 643 -9.287 -2.733 42.317 1.00 22.63 C +ATOM 1905 O LYS A 643 -10.481 -2.907 42.635 1.00 24.65 O +ATOM 1906 CB LYS A 643 -8.562 -1.381 40.280 1.00 25.41 C +ATOM 1907 CG LYS A 643 -9.787 -1.707 39.434 1.00 30.03 C +ATOM 1908 CD LYS A 643 -9.432 -1.594 37.950 1.00 34.29 C +ATOM 1909 CE LYS A 643 -10.623 -1.955 37.045 1.00 36.68 C +ATOM 1910 NZ LYS A 643 -11.172 -3.306 37.344 1.00 38.91 N +ATOM 1911 HZ1 LYS A 643 -10.430 -4.020 37.200 1.00 0.00 H +ATOM 1912 HZ2 LYS A 643 -11.497 -3.336 38.332 1.00 0.00 H +ATOM 1913 HZ3 LYS A 643 -11.972 -3.502 36.709 1.00 0.00 H +ATOM 1914 N GLN A 644 -8.367 -3.694 42.430 1.00 22.74 N +ATOM 1915 H GLN A 644 -7.399 -3.506 42.099 1.00 0.00 H +ATOM 1916 CA GLN A 644 -8.676 -5.004 43.005 1.00 23.03 C +ATOM 1917 C GLN A 644 -9.192 -4.903 44.433 1.00 22.64 C +ATOM 1918 O GLN A 644 -10.191 -5.546 44.783 1.00 23.62 O +ATOM 1919 CB GLN A 644 -7.434 -5.902 43.011 1.00 24.07 C +ATOM 1920 CG GLN A 644 -7.115 -6.568 41.681 1.00 30.44 C +ATOM 1921 CD GLN A 644 -8.034 -7.742 41.427 1.00 36.02 C +ATOM 1922 OE1 GLN A 644 -7.930 -8.780 42.083 1.00 40.11 O +ATOM 1923 NE2 GLN A 644 -8.965 -7.569 40.505 1.00 39.08 N +ATOM 1924 1HE2 GLN A 644 -9.649 -8.327 40.308 1.00 0.00 H +ATOM 1925 2HE2 GLN A 644 -9.013 -6.675 39.976 1.00 0.00 H +ATOM 1926 N LEU A 645 -8.501 -4.127 45.280 1.00 20.32 N +ATOM 1927 H LEU A 645 -7.653 -3.620 44.955 1.00 0.00 H +ATOM 1928 CA LEU A 645 -8.952 -4.001 46.664 1.00 20.58 C +ATOM 1929 C LEU A 645 -10.331 -3.379 46.763 1.00 21.55 C +ATOM 1930 O LEU A 645 -11.142 -3.829 47.578 1.00 22.15 O +ATOM 1931 CB LEU A 645 -7.956 -3.197 47.498 1.00 19.60 C +ATOM 1932 CG LEU A 645 -6.700 -3.972 47.869 1.00 19.72 C +ATOM 1933 CD1 LEU A 645 -5.717 -2.965 48.470 1.00 19.32 C +ATOM 1934 CD2 LEU A 645 -7.012 -5.084 48.848 1.00 18.54 C +ATOM 1935 N GLU A 646 -10.586 -2.353 45.945 1.00 22.03 N +ATOM 1936 H GLU A 646 -9.840 -2.012 45.305 1.00 0.00 H +ATOM 1937 CA GLU A 646 -11.913 -1.694 45.934 1.00 25.43 C +ATOM 1938 C GLU A 646 -13.019 -2.711 45.629 1.00 26.26 C +ATOM 1939 O GLU A 646 -14.050 -2.745 46.311 1.00 26.42 O +ATOM 1940 CB GLU A 646 -11.926 -0.495 44.977 1.00 25.72 C +ATOM 1941 CG GLU A 646 -13.205 0.370 44.958 1.00 30.90 C +ATOM 1942 CD GLU A 646 -13.434 1.191 46.232 1.00 33.47 C +ATOM 1943 OE1 GLU A 646 -12.480 1.427 47.021 1.00 31.51 O +ATOM 1944 OE2 GLU A 646 -14.599 1.623 46.440 1.00 36.22 O +ATOM 1945 N GLU A 647 -12.782 -3.558 44.631 1.00 26.32 N +ATOM 1946 H GLU A 647 -11.880 -3.490 44.117 1.00 0.00 H +ATOM 1947 CA GLU A 647 -13.755 -4.591 44.228 1.00 27.02 C +ATOM 1948 C GLU A 647 -13.962 -5.618 45.328 1.00 26.65 C +ATOM 1949 O GLU A 647 -15.112 -5.942 45.674 1.00 28.13 O +ATOM 1950 CB GLU A 647 -13.311 -5.279 42.933 1.00 27.64 C +ATOM 1951 N MET A 648 -12.861 -6.107 45.907 1.00 26.52 N +ATOM 1952 H MET A 648 -11.933 -5.787 45.563 1.00 0.00 H +ATOM 1953 CA MET A 648 -12.906 -7.072 47.003 1.00 26.66 C +ATOM 1954 C MET A 648 -13.674 -6.502 48.193 1.00 26.83 C +ATOM 1955 O MET A 648 -14.499 -7.193 48.800 1.00 26.23 O +ATOM 1956 CB MET A 648 -11.500 -7.503 47.438 1.00 28.03 C +ATOM 1957 CG MET A 648 -10.768 -8.356 46.422 1.00 29.36 C +ATOM 1958 SD MET A 648 -9.037 -8.527 46.933 1.00 34.52 S +ATOM 1959 CE MET A 648 -8.402 -9.548 45.598 1.00 35.19 C +ATOM 1960 N TYR A 649 -13.425 -5.232 48.492 1.00 25.74 N +ATOM 1961 H TYR A 649 -12.707 -4.712 47.948 1.00 0.00 H +ATOM 1962 CA TYR A 649 -14.132 -4.555 49.560 1.00 26.36 C +ATOM 1963 C TYR A 649 -15.621 -4.395 49.247 1.00 27.02 C +ATOM 1964 O TYR A 649 -16.462 -4.729 50.090 1.00 26.73 O +ATOM 1965 CB TYR A 649 -13.516 -3.181 49.868 1.00 26.56 C +ATOM 1966 CG TYR A 649 -14.325 -2.432 50.894 1.00 26.88 C +ATOM 1967 CD1 TYR A 649 -14.234 -2.760 52.246 1.00 26.39 C +ATOM 1968 CD2 TYR A 649 -15.209 -1.424 50.508 1.00 27.97 C +ATOM 1969 CE1 TYR A 649 -15.003 -2.084 53.203 1.00 27.80 C +ATOM 1970 CE2 TYR A 649 -15.974 -0.745 51.449 1.00 28.16 C +ATOM 1971 CZ TYR A 649 -15.868 -1.086 52.790 1.00 28.20 C +ATOM 1972 OH TYR A 649 -16.632 -0.420 53.726 1.00 29.51 O +ATOM 1973 HH TYR A 649 -16.438 -0.782 54.627 1.00 0.00 H +ATOM 1974 N GLN A 650 -15.945 -3.896 48.054 1.00 28.10 N +ATOM 1975 H GLN A 650 -15.205 -3.741 47.340 1.00 0.00 H +ATOM 1976 CA GLN A 650 -17.347 -3.563 47.741 1.00 30.13 C +ATOM 1977 C GLN A 650 -18.224 -4.807 47.590 1.00 30.70 C +ATOM 1978 O GLN A 650 -19.413 -4.770 47.934 1.00 31.58 O +ATOM 1979 CB GLN A 650 -17.484 -2.627 46.522 1.00 30.90 C +ATOM 1980 CG GLN A 650 -16.801 -1.226 46.648 1.00 33.30 C +ATOM 1981 CD GLN A 650 -17.366 -0.310 47.763 1.00 36.33 C +ATOM 1982 OE1 GLN A 650 -18.353 -0.639 48.425 1.00 36.77 O +ATOM 1983 NE2 GLN A 650 -16.724 0.847 47.964 1.00 35.15 N +ATOM 1984 1HE2 GLN A 650 -17.054 1.504 48.699 1.00 0.00 H +ATOM 1985 2HE2 GLN A 650 -15.895 1.089 47.385 1.00 0.00 H +ATOM 1986 N THR A 651 -17.640 -5.901 47.099 1.00 29.84 N +ATOM 1987 H THR A 651 -16.643 -5.844 46.807 1.00 0.00 H +ATOM 1988 CA THR A 651 -18.346 -7.189 46.952 1.00 30.01 C +ATOM 1989 C THR A 651 -18.388 -8.004 48.233 1.00 30.34 C +ATOM 1990 O THR A 651 -19.107 -9.011 48.313 1.00 31.26 O +ATOM 1991 CB THR A 651 -17.687 -8.089 45.888 1.00 30.19 C +ATOM 1992 OG1 THR A 651 -16.335 -8.376 46.286 1.00 31.10 O +ATOM 1993 HG1 THR A 651 -15.829 -7.529 46.366 1.00 0.00 H +ATOM 1994 CG2 THR A 651 -17.721 -7.417 44.532 1.00 29.56 C +ATOM 1995 N GLY A 652 -17.593 -7.589 49.216 1.00 29.31 N +ATOM 1996 H GLY A 652 -17.018 -6.736 49.062 1.00 0.00 H +ATOM 1997 CA GLY A 652 -17.491 -8.271 50.493 1.00 28.60 C +ATOM 1998 C GLY A 652 -16.618 -9.514 50.507 1.00 27.90 C +ATOM 1999 O GLY A 652 -16.704 -10.306 51.444 1.00 28.97 O +ATOM 2000 N SER A 653 -15.763 -9.692 49.495 1.00 26.41 N +ATOM 2001 H SER A 653 -15.706 -8.980 48.739 1.00 0.00 H +ATOM 2002 CA SER A 653 -14.908 -10.875 49.439 1.00 25.44 C +ATOM 2003 C SER A 653 -13.570 -10.647 50.141 1.00 24.09 C +ATOM 2004 O SER A 653 -12.825 -11.594 50.395 1.00 23.80 O +ATOM 2005 CB SER A 653 -14.669 -11.309 47.996 1.00 26.54 C +ATOM 2006 OG SER A 653 -13.895 -10.355 47.304 1.00 26.49 O +ATOM 2007 HG SER A 653 -14.370 -9.486 47.301 1.00 0.00 H +ATOM 2008 N LEU A 654 -13.270 -9.394 50.480 1.00 23.06 N +ATOM 2009 H LEU A 654 -13.934 -8.621 50.272 1.00 0.00 H +ATOM 2010 CA LEU A 654 -11.997 -9.116 51.148 1.00 22.70 C +ATOM 2011 C LEU A 654 -11.873 -9.886 52.457 1.00 23.31 C +ATOM 2012 O LEU A 654 -12.756 -9.801 53.329 1.00 24.18 O +ATOM 2013 CB LEU A 654 -11.820 -7.610 51.390 1.00 22.22 C +ATOM 2014 CG LEU A 654 -10.501 -7.191 52.034 1.00 21.41 C +ATOM 2015 CD1 LEU A 654 -9.327 -7.459 51.086 1.00 24.28 C +ATOM 2016 CD2 LEU A 654 -10.554 -5.710 52.366 1.00 24.83 C +ATOM 2017 N ASN A 655 -10.761 -10.599 52.614 1.00 22.52 N +ATOM 2018 H ASN A 655 -10.009 -10.505 51.901 1.00 0.00 H +ATOM 2019 CA ASN A 655 -10.544 -11.503 53.732 1.00 23.82 C +ATOM 2020 C ASN A 655 -9.090 -11.534 54.195 1.00 24.88 C +ATOM 2021 O ASN A 655 -8.237 -12.085 53.519 1.00 24.36 O +ATOM 2022 CB ASN A 655 -11.018 -12.924 53.348 1.00 25.28 C +ATOM 2023 CG ASN A 655 -10.715 -13.967 54.426 1.00 27.42 C +ATOM 2024 OD1 ASN A 655 -10.461 -13.639 55.583 1.00 27.52 O +ATOM 2025 ND2 ASN A 655 -10.742 -15.247 54.035 1.00 31.68 N +ATOM 2026 1HD2 ASN A 655 -10.544 -16.004 54.720 1.00 0.00 H +ATOM 2027 2HD2 ASN A 655 -10.961 -15.484 53.046 1.00 0.00 H +ATOM 2028 N LEU A 656 -8.804 -10.957 55.364 1.00 25.81 N +ATOM 2029 H LEU A 656 -9.574 -10.577 55.950 1.00 0.00 H +ATOM 2030 CA LEU A 656 -7.415 -10.852 55.834 1.00 26.37 C +ATOM 2031 C LEU A 656 -6.774 -12.156 56.345 1.00 27.58 C +ATOM 2032 O LEU A 656 -5.573 -12.188 56.652 1.00 27.99 O +ATOM 2033 CB LEU A 656 -7.269 -9.712 56.860 1.00 26.89 C +ATOM 2034 CG LEU A 656 -7.766 -8.329 56.430 0.60 27.81 C +ATOM 2035 CD1 LEU A 656 -7.561 -7.293 57.542 0.60 29.21 C +ATOM 2036 CD2 LEU A 656 -7.095 -7.871 55.140 0.60 28.73 C +ATOM 2037 N ASN A 657 -7.557 -13.229 56.403 1.00 27.54 N +ATOM 2038 H ASN A 657 -8.583 -13.107 56.284 1.00 0.00 H +ATOM 2039 CA ASN A 657 -7.028 -14.578 56.628 1.00 28.19 C +ATOM 2040 C ASN A 657 -6.486 -15.216 55.344 1.00 26.72 C +ATOM 2041 O ASN A 657 -5.870 -16.280 55.371 1.00 28.22 O +ATOM 2042 CB ASN A 657 -8.102 -15.464 57.273 1.00 30.02 C +ATOM 2043 CG ASN A 657 -8.548 -14.927 58.634 1.00 34.71 C +ATOM 2044 OD1 ASN A 657 -7.723 -14.460 59.431 1.00 37.26 O +ATOM 2045 ND2 ASN A 657 -9.855 -14.970 58.892 1.00 37.86 N +ATOM 2046 1HD2 ASN A 657 -10.219 -14.602 59.794 1.00 0.00 H +ATOM 2047 2HD2 ASN A 657 -10.510 -15.372 58.192 1.00 0.00 H +ATOM 2048 N ASN A 658 -6.720 -14.543 54.220 1.00 24.23 N +ATOM 2049 H ASN A 658 -7.259 -13.656 54.290 1.00 0.00 H +ATOM 2050 CA ASN A 658 -6.268 -14.967 52.884 1.00 22.91 C +ATOM 2051 C ASN A 658 -4.962 -14.217 52.563 1.00 22.14 C +ATOM 2052 O ASN A 658 -4.945 -12.983 52.507 1.00 21.49 O +ATOM 2053 CB ASN A 658 -7.407 -14.615 51.908 1.00 21.98 C +ATOM 2054 CG ASN A 658 -7.076 -14.878 50.449 1.00 23.80 C +ATOM 2055 OD1 ASN A 658 -5.933 -14.748 50.017 1.00 23.63 O +ATOM 2056 ND2 ASN A 658 -8.098 -15.214 49.675 1.00 23.14 N +ATOM 2057 1HD2 ASN A 658 -7.949 -15.379 48.659 1.00 0.00 H +ATOM 2058 2HD2 ASN A 658 -9.049 -15.313 50.084 1.00 0.00 H +ATOM 2059 N GLN A 659 -3.878 -14.963 52.349 1.00 20.47 N +ATOM 2060 H GLN A 659 -3.980 -15.993 52.244 1.00 0.00 H +ATOM 2061 CA GLN A 659 -2.548 -14.361 52.259 1.00 20.98 C +ATOM 2062 C GLN A 659 -2.440 -13.356 51.121 1.00 20.22 C +ATOM 2063 O GLN A 659 -1.787 -12.306 51.274 1.00 19.06 O +ATOM 2064 CB GLN A 659 -1.429 -15.409 52.118 1.00 20.72 C +ATOM 2065 CG GLN A 659 0.001 -14.801 52.120 1.00 23.46 C +ATOM 2066 CD GLN A 659 0.346 -14.161 53.446 1.00 24.28 C +ATOM 2067 OE1 GLN A 659 0.209 -14.784 54.496 1.00 27.93 O +ATOM 2068 NE2 GLN A 659 0.769 -12.896 53.413 1.00 23.02 N +ATOM 2069 1HE2 GLN A 659 0.997 -12.401 54.299 1.00 0.00 H +ATOM 2070 2HE2 GLN A 659 0.871 -12.405 52.502 1.00 0.00 H +ATOM 2071 N SER A 660 -3.065 -13.673 49.990 1.00 19.10 N +ATOM 2072 H SER A 660 -3.607 -14.559 49.933 1.00 0.00 H +ATOM 2073 CA SER A 660 -2.998 -12.791 48.827 1.00 19.42 C +ATOM 2074 C SER A 660 -3.713 -11.476 49.105 1.00 18.94 C +ATOM 2075 O SER A 660 -3.277 -10.422 48.666 1.00 19.14 O +ATOM 2076 CB SER A 660 -3.513 -13.502 47.559 1.00 19.17 C +ATOM 2077 OG SER A 660 -4.926 -13.685 47.562 1.00 21.20 O +ATOM 2078 HG SER A 660 -5.185 -14.235 48.343 1.00 0.00 H +ATOM 2079 N HIS A 661 -4.784 -11.547 49.899 1.00 17.88 N +ATOM 2080 H HIS A 661 -5.119 -12.478 50.220 1.00 0.00 H +ATOM 2081 CA HIS A 661 -5.498 -10.339 50.328 1.00 18.24 C +ATOM 2082 C HIS A 661 -4.671 -9.513 51.281 1.00 17.67 C +ATOM 2083 O HIS A 661 -4.619 -8.273 51.125 1.00 17.90 O +ATOM 2084 CB HIS A 661 -6.809 -10.725 51.001 1.00 17.91 C +ATOM 2085 CG HIS A 661 -7.797 -11.313 50.050 1.00 20.11 C +ATOM 2086 ND1 HIS A 661 -9.154 -11.263 50.272 1.00 19.58 N +ATOM 2087 CD2 HIS A 661 -7.627 -11.952 48.866 1.00 21.44 C +ATOM 2088 CE1 HIS A 661 -9.784 -11.861 49.274 1.00 20.60 C +ATOM 2089 NE2 HIS A 661 -8.879 -12.287 48.403 1.00 22.22 N +ATOM 2090 N ARG A 662 -4.000 -10.174 52.229 1.00 19.29 N +ATOM 2091 H ARG A 662 -4.110 -11.206 52.294 1.00 0.00 H +ATOM 2092 CA ARG A 662 -3.110 -9.493 53.185 1.00 18.50 C +ATOM 2093 C ARG A 662 -2.016 -8.774 52.415 1.00 18.08 C +ATOM 2094 O ARG A 662 -1.703 -7.600 52.706 1.00 16.57 O +ATOM 2095 CB ARG A 662 -2.446 -10.470 54.155 1.00 21.01 C +ATOM 2096 CG ARG A 662 -3.365 -11.164 55.096 1.00 23.74 C +ATOM 2097 CD ARG A 662 -2.583 -11.918 56.145 1.00 25.36 C +ATOM 2098 NE ARG A 662 -1.993 -11.094 57.208 1.00 25.09 N +ATOM 2099 HE ARG A 662 -0.974 -10.892 57.155 1.00 0.00 H +ATOM 2100 CZ ARG A 662 -2.674 -10.587 58.236 1.00 25.94 C +ATOM 2101 NH1 ARG A 662 -3.981 -10.754 58.330 1.00 26.21 N +ATOM 2102 1HH1 ARG A 662 -4.491 -11.286 57.597 1.00 0.00 H +ATOM 2103 2HH1 ARG A 662 -4.500 -10.353 59.137 1.00 0.00 H +ATOM 2104 NH2 ARG A 662 -2.050 -9.886 59.168 1.00 26.55 N +ATOM 2105 1HH2 ARG A 662 -1.024 -9.728 59.101 1.00 0.00 H +ATOM 2106 2HH2 ARG A 662 -2.585 -9.492 59.968 1.00 0.00 H +ATOM 2107 N ASP A 663 -1.448 -9.473 51.431 1.00 15.90 N +ATOM 2108 H ASP A 663 -1.783 -10.435 51.220 1.00 0.00 H +ATOM 2109 CA ASP A 663 -0.350 -8.891 50.643 1.00 15.87 C +ATOM 2110 C ASP A 663 -0.822 -7.609 49.958 1.00 16.16 C +ATOM 2111 O ASP A 663 -0.111 -6.608 49.953 1.00 16.30 O +ATOM 2112 CB ASP A 663 0.143 -9.865 49.583 1.00 15.27 C +ATOM 2113 CG ASP A 663 0.941 -11.029 50.162 1.00 17.66 C +ATOM 2114 OD1 ASP A 663 1.335 -11.002 51.344 1.00 18.98 O +ATOM 2115 OD2 ASP A 663 1.167 -11.986 49.394 1.00 20.63 O +ATOM 2116 N ARG A 664 -2.037 -7.626 49.401 1.00 15.85 N +ATOM 2117 H ARG A 664 -2.613 -8.490 49.460 1.00 0.00 H +ATOM 2118 CA ARG A 664 -2.565 -6.466 48.718 1.00 14.74 C +ATOM 2119 C ARG A 664 -2.858 -5.303 49.686 1.00 15.13 C +ATOM 2120 O ARG A 664 -2.599 -4.140 49.368 1.00 15.54 O +ATOM 2121 CB ARG A 664 -3.820 -6.832 47.949 1.00 14.70 C +ATOM 2122 CG ARG A 664 -3.523 -7.658 46.699 1.00 15.76 C +ATOM 2123 CD ARG A 664 -4.772 -7.782 45.811 1.00 16.13 C +ATOM 2124 NE ARG A 664 -4.463 -8.494 44.568 1.00 18.36 N +ATOM 2125 HE ARG A 664 -4.626 -9.521 44.547 1.00 0.00 H +ATOM 2126 CZ ARG A 664 -3.989 -7.921 43.463 1.00 19.13 C +ATOM 2127 NH1 ARG A 664 -3.769 -6.609 43.406 1.00 20.64 N +ATOM 2128 1HH1 ARG A 664 -3.968 -6.012 44.234 1.00 0.00 H +ATOM 2129 2HH1 ARG A 664 -3.398 -6.181 42.533 1.00 0.00 H +ATOM 2130 NH2 ARG A 664 -3.740 -8.665 42.393 1.00 19.83 N +ATOM 2131 1HH2 ARG A 664 -3.915 -9.690 42.420 1.00 0.00 H +ATOM 2132 2HH2 ARG A 664 -3.370 -8.223 41.527 1.00 0.00 H +ATOM 2133 N VAL A 665 -3.427 -5.624 50.851 1.00 14.42 N +ATOM 2134 H VAL A 665 -3.689 -6.611 51.048 1.00 0.00 H +ATOM 2135 CA VAL A 665 -3.683 -4.580 51.856 1.00 15.82 C +ATOM 2136 C VAL A 665 -2.370 -3.940 52.302 1.00 15.28 C +ATOM 2137 O VAL A 665 -2.298 -2.709 52.375 1.00 15.26 O +ATOM 2138 CB VAL A 665 -4.492 -5.108 53.065 1.00 14.46 C +ATOM 2139 CG1 VAL A 665 -4.486 -4.081 54.207 1.00 17.41 C +ATOM 2140 CG2 VAL A 665 -5.945 -5.435 52.607 1.00 17.19 C +ATOM 2141 N ILE A 666 -1.341 -4.753 52.559 1.00 14.96 N +ATOM 2142 H ILE A 666 -1.493 -5.780 52.507 1.00 0.00 H +ATOM 2143 CA ILE A 666 -0.013 -4.261 52.910 1.00 15.80 C +ATOM 2144 C ILE A 666 0.542 -3.393 51.775 1.00 14.18 C +ATOM 2145 O ILE A 666 1.063 -2.311 52.032 1.00 14.56 O +ATOM 2146 CB ILE A 666 0.919 -5.420 53.248 1.00 16.52 C +ATOM 2147 CG1 ILE A 666 0.554 -6.002 54.627 1.00 17.61 C +ATOM 2148 CG2 ILE A 666 2.365 -4.965 53.209 1.00 18.71 C +ATOM 2149 CD1 ILE A 666 1.225 -7.356 54.879 1.00 18.39 C +ATOM 2150 N GLY A 667 0.349 -3.835 50.538 1.00 14.89 N +ATOM 2151 H GLY A 667 -0.064 -4.778 50.393 1.00 0.00 H +ATOM 2152 CA GLY A 667 0.706 -3.022 49.374 1.00 14.58 C +ATOM 2153 C GLY A 667 0.130 -1.627 49.391 1.00 13.39 C +ATOM 2154 O GLY A 667 0.822 -0.639 49.101 1.00 15.10 O +ATOM 2155 N LEU A 668 -1.184 -1.547 49.663 1.00 13.99 N +ATOM 2156 H LEU A 668 -1.731 -2.412 49.845 1.00 0.00 H +ATOM 2157 CA LEU A 668 -1.838 -0.253 49.702 1.00 13.97 C +ATOM 2158 C LEU A 668 -1.344 0.596 50.883 1.00 13.77 C +ATOM 2159 O LEU A 668 -1.208 1.824 50.745 1.00 13.53 O +ATOM 2160 CB LEU A 668 -3.386 -0.401 49.714 1.00 14.30 C +ATOM 2161 CG LEU A 668 -4.137 0.914 49.564 1.00 16.07 C +ATOM 2162 CD1 LEU A 668 -4.033 1.499 48.186 1.00 19.45 C +ATOM 2163 CD2 LEU A 668 -5.584 0.632 49.870 1.00 18.38 C +ATOM 2164 N MET A 669 -1.076 -0.050 52.019 1.00 13.20 N +ATOM 2165 H MET A 669 -1.322 -1.056 52.109 1.00 0.00 H +ATOM 2166 CA MET A 669 -0.436 0.646 53.144 1.00 14.06 C +ATOM 2167 C MET A 669 0.908 1.247 52.715 1.00 13.18 C +ATOM 2168 O MET A 669 1.198 2.401 53.050 1.00 13.96 O +ATOM 2169 CB MET A 669 -0.220 -0.288 54.343 1.00 14.64 C +ATOM 2170 CG MET A 669 -1.539 -0.699 54.965 1.00 15.55 C +ATOM 2171 SD MET A 669 -1.445 -2.169 55.983 1.00 16.20 S +ATOM 2172 CE MET A 669 -0.078 -1.771 57.053 1.00 16.16 C +ATOM 2173 N MET A 670 1.697 0.490 51.947 1.00 13.87 N +ATOM 2174 H MET A 670 1.404 -0.477 51.699 1.00 0.00 H +ATOM 2175 CA MET A 670 2.961 1.010 51.457 1.00 13.81 C +ATOM 2176 C MET A 670 2.774 2.237 50.571 1.00 13.38 C +ATOM 2177 O MET A 670 3.468 3.234 50.738 1.00 14.44 O +ATOM 2178 CB MET A 670 3.770 -0.081 50.741 1.00 13.21 C +ATOM 2179 CG MET A 670 4.215 -1.165 51.697 1.00 14.42 C +ATOM 2180 SD MET A 670 5.390 -0.647 52.961 1.00 15.00 S +ATOM 2181 CE MET A 670 6.862 -0.141 52.012 1.00 13.68 C +ATOM 2182 N THR A 671 1.820 2.197 49.650 1.00 13.60 N +ATOM 2183 H THR A 671 1.262 1.330 49.511 1.00 0.00 H +ATOM 2184 CA THR A 671 1.559 3.380 48.832 1.00 12.99 C +ATOM 2185 C THR A 671 1.163 4.580 49.705 1.00 13.49 C +ATOM 2186 O THR A 671 1.665 5.699 49.535 1.00 14.78 O +ATOM 2187 CB THR A 671 0.408 3.132 47.845 1.00 13.79 C +ATOM 2188 OG1 THR A 671 0.654 1.901 47.133 1.00 15.05 O +ATOM 2189 HG1 THR A 671 1.508 1.972 46.638 1.00 0.00 H +ATOM 2190 CG2 THR A 671 0.254 4.302 46.909 1.00 14.96 C +ATOM 2191 N ALA A 672 0.236 4.331 50.657 1.00 12.52 N +ATOM 2192 H ALA A 672 -0.150 3.371 50.766 1.00 0.00 H +ATOM 2193 CA ALA A 672 -0.220 5.393 51.523 1.00 13.32 C +ATOM 2194 C ALA A 672 0.935 6.032 52.320 1.00 11.42 C +ATOM 2195 O ALA A 672 0.947 7.257 52.497 1.00 12.07 O +ATOM 2196 CB ALA A 672 -1.298 4.836 52.478 1.00 14.07 C +ATOM 2197 N CYS A 673 1.879 5.214 52.791 1.00 13.36 N +ATOM 2198 H CYS A 673 1.804 4.191 52.617 1.00 0.00 H +ATOM 2199 CA CYS A 673 3.020 5.737 53.550 1.00 13.33 C +ATOM 2200 C CYS A 673 3.998 6.466 52.617 1.00 12.11 C +ATOM 2201 O CYS A 673 4.411 7.554 52.928 1.00 13.09 O +ATOM 2202 CB CYS A 673 3.752 4.618 54.265 1.00 13.02 C +ATOM 2203 SG CYS A 673 2.753 3.856 55.547 1.00 14.34 S +ATOM 2204 N ASP A 674 4.177 5.928 51.413 1.00 12.92 N +ATOM 2205 H ASP A 674 3.661 5.064 51.151 1.00 0.00 H +ATOM 2206 CA ASP A 674 5.105 6.551 50.446 1.00 13.13 C +ATOM 2207 C ASP A 674 4.641 7.939 50.023 1.00 14.28 C +ATOM 2208 O ASP A 674 5.472 8.859 49.807 1.00 16.20 O +ATOM 2209 CB ASP A 674 5.198 5.639 49.243 1.00 14.71 C +ATOM 2210 CG ASP A 674 6.445 5.892 48.408 1.00 16.22 C +ATOM 2211 OD1 ASP A 674 6.382 5.466 47.232 1.00 21.85 O +ATOM 2212 OD2 ASP A 674 7.523 6.428 48.896 1.00 13.82 O +ATOM 2213 N LEU A 675 3.314 8.091 49.916 1.00 13.99 N +ATOM 2214 H LEU A 675 2.689 7.302 50.177 1.00 0.00 H +ATOM 2215 CA LEU A 675 2.725 9.344 49.439 1.00 15.02 C +ATOM 2216 C LEU A 675 2.369 10.325 50.550 1.00 15.16 C +ATOM 2217 O LEU A 675 1.828 11.385 50.273 1.00 15.60 O +ATOM 2218 CB LEU A 675 1.483 9.073 48.574 1.00 15.94 C +ATOM 2219 CG LEU A 675 1.681 8.211 47.321 1.00 14.59 C +ATOM 2220 CD1 LEU A 675 0.374 8.095 46.540 1.00 16.73 C +ATOM 2221 CD2 LEU A 675 2.806 8.773 46.468 1.00 18.55 C +ATOM 2222 N CYS A 676 2.700 9.990 51.793 1.00 15.21 N +ATOM 2223 H CYS A 676 3.356 9.201 51.960 1.00 0.00 H +ATOM 2224 CA CYS A 676 2.145 10.727 52.925 1.00 14.65 C +ATOM 2225 C CYS A 676 2.514 12.195 53.050 1.00 15.73 C +ATOM 2226 O CYS A 676 1.913 12.887 53.864 1.00 15.63 O +ATOM 2227 CB CYS A 676 2.379 10.018 54.244 1.00 14.79 C +ATOM 2228 SG CYS A 676 3.972 10.174 54.919 1.00 16.36 S +ATOM 2229 N SER A 677 3.469 12.690 52.261 1.00 15.62 N +ATOM 2230 H SER A 677 4.073 12.061 51.695 1.00 0.00 H +ATOM 2231 CA SER A 677 3.643 14.140 52.214 1.00 17.78 C +ATOM 2232 C SER A 677 2.311 14.841 51.926 1.00 18.42 C +ATOM 2233 O SER A 677 2.107 15.974 52.400 1.00 19.99 O +ATOM 2234 CB SER A 677 4.700 14.524 51.165 1.00 19.75 C +ATOM 2235 OG SER A 677 4.156 14.482 49.850 1.00 24.28 O +ATOM 2236 HG SER A 677 3.400 15.118 49.786 1.00 0.00 H +ATOM 2237 N VAL A 678 1.422 14.207 51.146 1.00 16.58 N +ATOM 2238 H VAL A 678 1.647 13.263 50.772 1.00 0.00 H +ATOM 2239 CA VAL A 678 0.147 14.825 50.817 1.00 17.44 C +ATOM 2240 C VAL A 678 -0.845 14.830 51.965 1.00 16.29 C +ATOM 2241 O VAL A 678 -1.960 15.347 51.805 1.00 17.61 O +ATOM 2242 CB VAL A 678 -0.511 14.232 49.541 1.00 16.74 C +ATOM 2243 CG1 VAL A 678 0.486 14.250 48.375 1.00 18.54 C +ATOM 2244 CG2 VAL A 678 -1.090 12.828 49.827 1.00 17.49 C +ATOM 2245 N THR A 679 -0.457 14.286 53.120 1.00 15.71 N +ATOM 2246 H THR A 679 0.512 13.918 53.202 1.00 0.00 H +ATOM 2247 CA THR A 679 -1.354 14.189 54.282 1.00 15.51 C +ATOM 2248 C THR A 679 -0.883 15.073 55.448 1.00 16.29 C +ATOM 2249 O THR A 679 -1.418 14.997 56.562 1.00 18.13 O +ATOM 2250 CB THR A 679 -1.494 12.732 54.766 1.00 16.25 C +ATOM 2251 OG1 THR A 679 -0.240 12.284 55.322 1.00 16.85 O +ATOM 2252 HG1 THR A 679 0.464 12.334 54.628 1.00 0.00 H +ATOM 2253 CG2 THR A 679 -1.946 11.805 53.616 1.00 16.28 C +ATOM 2254 N LYS A 680 0.149 15.873 55.205 1.00 16.46 N +ATOM 2255 H LYS A 680 0.596 15.868 54.266 1.00 0.00 H +ATOM 2256 CA LYS A 680 0.660 16.758 56.243 1.00 16.01 C +ATOM 2257 C LYS A 680 -0.063 18.089 56.178 1.00 16.26 C +ATOM 2258 O LYS A 680 -0.895 18.306 55.306 1.00 17.07 O +ATOM 2259 CB LYS A 680 2.170 16.959 56.053 1.00 15.71 C +ATOM 2260 CG LYS A 680 2.976 15.632 55.981 1.00 17.39 C +ATOM 2261 CD LYS A 680 2.791 14.803 57.259 1.00 17.70 C +ATOM 2262 CE LYS A 680 3.563 13.483 57.130 1.00 15.54 C +ATOM 2263 NZ LYS A 680 3.335 12.634 58.344 1.00 17.02 N +ATOM 2264 HZ1 LYS A 680 3.666 13.143 59.189 1.00 0.00 H +ATOM 2265 HZ2 LYS A 680 2.320 12.429 58.437 1.00 0.00 H +ATOM 2266 HZ3 LYS A 680 3.862 11.743 58.246 1.00 0.00 H +ATOM 2267 N LEU A 681 0.243 18.988 57.101 1.00 17.49 N +ATOM 2268 H LEU A 681 0.863 18.736 57.897 1.00 0.00 H +ATOM 2269 CA LEU A 681 -0.297 20.327 56.987 1.00 16.15 C +ATOM 2270 C LEU A 681 0.185 20.983 55.703 1.00 16.66 C +ATOM 2271 O LEU A 681 1.310 20.745 55.244 1.00 16.73 O +ATOM 2272 CB LEU A 681 0.054 21.166 58.220 1.00 16.67 C +ATOM 2273 CG LEU A 681 -0.516 20.662 59.541 1.00 19.87 C +ATOM 2274 CD1 LEU A 681 -0.221 21.709 60.613 1.00 20.39 C +ATOM 2275 CD2 LEU A 681 -2.023 20.394 59.460 1.00 24.21 C +ATOM 2276 N TRP A 682 -0.647 21.834 55.110 1.00 16.66 N +ATOM 2277 H TRP A 682 -1.544 22.080 55.575 1.00 0.00 H +ATOM 2278 CA TRP A 682 -0.321 22.430 53.813 1.00 17.45 C +ATOM 2279 C TRP A 682 1.116 22.966 53.612 1.00 18.24 C +ATOM 2280 O TRP A 682 1.747 22.669 52.593 1.00 17.86 O +ATOM 2281 CB TRP A 682 -1.397 23.466 53.398 1.00 18.10 C +ATOM 2282 CG TRP A 682 -1.053 24.288 52.191 1.00 18.70 C +ATOM 2283 CD1 TRP A 682 -0.879 25.653 52.147 1.00 21.23 C +ATOM 2284 CD2 TRP A 682 -0.874 23.821 50.839 1.00 18.74 C +ATOM 2285 NE1 TRP A 682 -0.614 26.052 50.858 1.00 22.02 N +ATOM 2286 HE1 TRP A 682 -0.457 27.034 50.553 1.00 0.00 H +ATOM 2287 CE2 TRP A 682 -0.589 24.954 50.037 1.00 19.52 C +ATOM 2288 CE3 TRP A 682 -0.945 22.558 50.228 1.00 17.43 C +ATOM 2289 CZ2 TRP A 682 -0.374 24.864 48.649 1.00 20.22 C +ATOM 2290 CZ3 TRP A 682 -0.725 22.464 48.854 1.00 19.11 C +ATOM 2291 CH2 TRP A 682 -0.435 23.610 48.081 1.00 20.64 C +ATOM 2292 N PRO A 683 1.633 23.793 54.553 1.00 17.56 N +ATOM 2293 CA PRO A 683 2.973 24.347 54.304 1.00 18.76 C +ATOM 2294 C PRO A 683 4.017 23.240 54.181 1.00 18.01 C +ATOM 2295 O PRO A 683 4.988 23.379 53.422 1.00 19.82 O +ATOM 2296 CB PRO A 683 3.222 25.232 55.529 1.00 18.61 C +ATOM 2297 CG PRO A 683 1.863 25.505 56.091 1.00 20.41 C +ATOM 2298 CD PRO A 683 1.001 24.336 55.762 1.00 19.04 C +ATOM 2299 N VAL A 684 3.831 22.148 54.910 1.00 18.06 N +ATOM 2300 H VAL A 684 3.011 22.100 55.547 1.00 0.00 H +ATOM 2301 CA VAL A 684 4.759 20.992 54.843 1.00 17.91 C +ATOM 2302 C VAL A 684 4.600 20.269 53.492 1.00 17.83 C +ATOM 2303 O VAL A 684 5.569 19.958 52.804 1.00 18.49 O +ATOM 2304 CB VAL A 684 4.520 20.023 56.016 1.00 18.79 C +ATOM 2305 CG1 VAL A 684 5.351 18.731 55.851 1.00 19.42 C +ATOM 2306 CG2 VAL A 684 4.841 20.713 57.349 1.00 21.58 C +ATOM 2307 N THR A 685 3.359 20.035 53.088 1.00 16.77 N +ATOM 2308 H THR A 685 2.572 20.277 53.723 1.00 0.00 H +ATOM 2309 CA THR A 685 3.052 19.445 51.773 1.00 15.99 C +ATOM 2310 C THR A 685 3.674 20.254 50.628 1.00 16.23 C +ATOM 2311 O THR A 685 4.249 19.698 49.688 1.00 17.99 O +ATOM 2312 CB THR A 685 1.511 19.376 51.645 1.00 16.72 C +ATOM 2313 OG1 THR A 685 1.041 18.514 52.674 1.00 19.19 O +ATOM 2314 HG1 THR A 685 1.441 17.616 52.559 1.00 0.00 H +ATOM 2315 CG2 THR A 685 1.079 18.832 50.316 1.00 18.11 C +ATOM 2316 N LYS A 686 3.561 21.574 50.715 1.00 16.68 N +ATOM 2317 H LYS A 686 3.120 21.986 51.562 1.00 0.00 H +ATOM 2318 CA LYS A 686 4.036 22.468 49.660 1.00 19.36 C +ATOM 2319 C LYS A 686 5.557 22.464 49.596 1.00 19.22 C +ATOM 2320 O LYS A 686 6.134 22.406 48.502 1.00 19.69 O +ATOM 2321 CB LYS A 686 3.475 23.870 49.918 1.00 20.66 C +ATOM 2322 CG LYS A 686 3.823 24.905 48.827 0.60 22.55 C +ATOM 2323 CD LYS A 686 3.487 24.405 47.419 0.60 23.88 C +ATOM 2324 CE LYS A 686 3.592 25.504 46.372 0.60 25.60 C +ATOM 2325 NZ LYS A 686 5.004 25.754 45.958 0.60 24.43 N +ATOM 2326 HZ1 LYS A 686 5.561 26.042 46.787 1.00 0.00 H +ATOM 2327 HZ2 LYS A 686 5.405 24.883 45.555 1.00 0.00 H +ATOM 2328 HZ3 LYS A 686 5.026 26.510 45.244 1.00 0.00 H +ATOM 2329 N LEU A 687 6.208 22.520 50.755 1.00 19.60 N +ATOM 2330 H LEU A 687 5.679 22.603 51.647 1.00 0.00 H +ATOM 2331 CA LEU A 687 7.680 22.464 50.771 1.00 20.74 C +ATOM 2332 C LEU A 687 8.198 21.146 50.207 1.00 19.92 C +ATOM 2333 O LEU A 687 9.199 21.116 49.480 1.00 21.73 O +ATOM 2334 CB LEU A 687 8.262 22.673 52.182 1.00 20.04 C +ATOM 2335 CG LEU A 687 8.173 24.085 52.756 1.00 24.99 C +ATOM 2336 CD1 LEU A 687 8.651 24.083 54.219 1.00 27.48 C +ATOM 2337 CD2 LEU A 687 8.993 25.045 51.889 1.00 27.43 C +ATOM 2338 N THR A 688 7.543 20.054 50.568 1.00 19.70 N +ATOM 2339 H THR A 688 6.734 20.128 51.218 1.00 0.00 H +ATOM 2340 CA THR A 688 7.947 18.749 50.062 1.00 18.74 C +ATOM 2341 C THR A 688 7.770 18.693 48.531 1.00 19.14 C +ATOM 2342 O THR A 688 8.594 18.104 47.813 1.00 19.32 O +ATOM 2343 CB THR A 688 7.173 17.628 50.736 1.00 19.01 C +ATOM 2344 OG1 THR A 688 7.381 17.701 52.152 1.00 22.04 O +ATOM 2345 HG1 THR A 688 7.061 18.576 52.487 1.00 0.00 H +ATOM 2346 CG2 THR A 688 7.672 16.283 50.230 1.00 20.00 C +ATOM 2347 N ALA A 689 6.691 19.268 48.024 1.00 19.07 N +ATOM 2348 H ALA A 689 5.979 19.691 48.653 1.00 0.00 H +ATOM 2349 CA ALA A 689 6.506 19.305 46.583 1.00 18.46 C +ATOM 2350 C ALA A 689 7.669 20.002 45.863 1.00 18.00 C +ATOM 2351 O ALA A 689 8.052 19.575 44.774 1.00 18.54 O +ATOM 2352 CB ALA A 689 5.131 19.949 46.208 1.00 18.97 C +ATOM 2353 N ASN A 690 8.253 21.035 46.474 1.00 19.10 N +ATOM 2354 H ASN A 690 7.886 21.371 47.387 1.00 0.00 H +ATOM 2355 CA ASN A 690 9.419 21.704 45.859 1.00 20.94 C +ATOM 2356 C ASN A 690 10.567 20.722 45.692 1.00 20.22 C +ATOM 2357 O ASN A 690 11.272 20.745 44.656 1.00 20.07 O +ATOM 2358 CB ASN A 690 9.875 22.908 46.694 1.00 22.27 C +ATOM 2359 CG ASN A 690 8.780 23.962 46.885 1.00 28.03 C +ATOM 2360 OD1 ASN A 690 7.842 24.088 46.087 1.00 31.60 O +ATOM 2361 ND2 ASN A 690 8.908 24.727 47.959 1.00 30.38 N +ATOM 2362 1HD2 ASN A 690 8.205 25.467 48.157 1.00 0.00 H +ATOM 2363 2HD2 ASN A 690 9.712 24.588 48.604 1.00 0.00 H +ATOM 2364 N ASP A 691 10.739 19.845 46.691 1.00 19.59 N +ATOM 2365 H ASP A 691 10.096 19.866 47.508 1.00 0.00 H +ATOM 2366 CA ASP A 691 11.825 18.854 46.648 1.00 20.31 C +ATOM 2367 C ASP A 691 11.594 17.799 45.560 1.00 19.80 C +ATOM 2368 O ASP A 691 12.511 17.437 44.814 1.00 18.43 O +ATOM 2369 CB ASP A 691 12.001 18.158 48.004 1.00 19.61 C +ATOM 2370 CG ASP A 691 12.474 19.107 49.114 1.00 25.32 C +ATOM 2371 OD1 ASP A 691 13.011 20.189 48.808 1.00 27.54 O +ATOM 2372 OD2 ASP A 691 12.303 18.755 50.292 1.00 28.43 O +ATOM 2373 N ILE A 692 10.365 17.285 45.485 1.00 17.83 N +ATOM 2374 H ILE A 692 9.659 17.596 46.182 1.00 0.00 H +ATOM 2375 CA ILE A 692 9.956 16.305 44.473 1.00 18.89 C +ATOM 2376 C ILE A 692 10.270 16.895 43.098 1.00 17.74 C +ATOM 2377 O ILE A 692 10.872 16.244 42.246 1.00 18.10 O +ATOM 2378 CB ILE A 692 8.406 16.025 44.630 1.00 20.17 C +ATOM 2379 CG1 ILE A 692 8.125 15.268 45.946 1.00 22.57 C +ATOM 2380 CG2 ILE A 692 7.793 15.355 43.432 1.00 22.73 C +ATOM 2381 CD1 ILE A 692 6.645 15.316 46.419 1.00 25.15 C +ATOM 2382 N TYR A 693 9.859 18.143 42.888 1.00 17.09 N +ATOM 2383 H TYR A 693 9.411 18.686 43.653 1.00 0.00 H +ATOM 2384 CA TYR A 693 10.045 18.739 41.570 1.00 18.14 C +ATOM 2385 C TYR A 693 11.502 19.045 41.262 1.00 17.82 C +ATOM 2386 O TYR A 693 11.885 18.969 40.106 1.00 18.47 O +ATOM 2387 CB TYR A 693 9.130 19.955 41.350 1.00 18.15 C +ATOM 2388 CG TYR A 693 7.750 19.568 40.877 1.00 18.30 C +ATOM 2389 CD1 TYR A 693 6.739 19.293 41.790 1.00 19.37 C +ATOM 2390 CD2 TYR A 693 7.468 19.438 39.513 1.00 19.44 C +ATOM 2391 CE1 TYR A 693 5.466 18.929 41.350 1.00 22.58 C +ATOM 2392 CE2 TYR A 693 6.215 19.068 39.071 1.00 21.31 C +ATOM 2393 CZ TYR A 693 5.212 18.822 39.990 1.00 22.70 C +ATOM 2394 OH TYR A 693 3.954 18.465 39.563 1.00 27.22 O +ATOM 2395 HH TYR A 693 3.583 19.185 38.993 1.00 0.00 H +ATOM 2396 N ALA A 694 12.295 19.377 42.274 1.00 19.30 N +ATOM 2397 H ALA A 694 11.899 19.508 43.227 1.00 0.00 H +ATOM 2398 CA ALA A 694 13.745 19.559 42.039 1.00 19.10 C +ATOM 2399 C ALA A 694 14.332 18.298 41.403 1.00 20.86 C +ATOM 2400 O ALA A 694 15.179 18.376 40.488 1.00 21.16 O +ATOM 2401 CB ALA A 694 14.446 19.914 43.319 1.00 20.85 C +ATOM 2402 N GLU A 695 13.914 17.126 41.884 1.00 18.94 N +ATOM 2403 H GLU A 695 13.301 17.103 42.724 1.00 0.00 H +ATOM 2404 CA GLU A 695 14.310 15.875 41.242 1.00 19.83 C +ATOM 2405 C GLU A 695 13.816 15.703 39.822 1.00 20.31 C +ATOM 2406 O GLU A 695 14.568 15.337 38.900 1.00 22.02 O +ATOM 2407 CB GLU A 695 13.870 14.660 42.074 1.00 21.45 C +ATOM 2408 CG GLU A 695 14.949 14.245 42.960 1.00 20.83 C +ATOM 2409 CD GLU A 695 14.721 12.922 43.676 1.00 17.49 C +ATOM 2410 OE1 GLU A 695 15.151 12.907 44.830 1.00 19.09 O +ATOM 2411 OE2 GLU A 695 14.242 11.937 43.075 1.00 19.72 O +ATOM 2412 N PHE A 696 12.518 15.932 39.642 1.00 19.33 N +ATOM 2413 H PHE A 696 11.943 16.228 40.456 1.00 0.00 H +ATOM 2414 CA PHE A 696 11.880 15.784 38.356 1.00 19.84 C +ATOM 2415 C PHE A 696 12.604 16.668 37.322 1.00 19.78 C +ATOM 2416 O PHE A 696 12.919 16.201 36.229 1.00 20.99 O +ATOM 2417 CB PHE A 696 10.415 16.208 38.431 1.00 20.66 C +ATOM 2418 CG PHE A 696 9.510 15.244 39.164 1.00 22.06 C +ATOM 2419 CD1 PHE A 696 9.862 13.924 39.343 1.00 22.27 C +ATOM 2420 CD2 PHE A 696 8.257 15.677 39.619 1.00 21.85 C +ATOM 2421 CE1 PHE A 696 9.005 13.043 40.027 1.00 23.09 C +ATOM 2422 CE2 PHE A 696 7.388 14.808 40.275 1.00 23.57 C +ATOM 2423 CZ PHE A 696 7.763 13.479 40.470 1.00 24.11 C +ATOM 2424 N TRP A 697 12.846 17.931 37.670 1.00 20.00 N +ATOM 2425 H TRP A 697 12.597 18.260 38.625 1.00 0.00 H +ATOM 2426 CA TRP A 697 13.467 18.870 36.707 1.00 19.28 C +ATOM 2427 C TRP A 697 14.885 18.450 36.302 1.00 21.69 C +ATOM 2428 O TRP A 697 15.251 18.573 35.121 1.00 21.42 O +ATOM 2429 CB TRP A 697 13.468 20.281 37.291 1.00 18.73 C +ATOM 2430 CG TRP A 697 12.056 20.830 37.507 1.00 17.90 C +ATOM 2431 CD1 TRP A 697 10.954 20.560 36.764 1.00 21.04 C +ATOM 2432 CD2 TRP A 697 11.660 21.768 38.508 1.00 20.27 C +ATOM 2433 NE1 TRP A 697 9.864 21.247 37.267 1.00 20.56 N +ATOM 2434 HE1 TRP A 697 8.894 21.204 36.894 1.00 0.00 H +ATOM 2435 CE2 TRP A 697 10.276 21.992 38.337 1.00 20.03 C +ATOM 2436 CE3 TRP A 697 12.326 22.398 39.566 1.00 23.62 C +ATOM 2437 CZ2 TRP A 697 9.551 22.862 39.169 1.00 22.49 C +ATOM 2438 CZ3 TRP A 697 11.601 23.263 40.393 1.00 24.08 C +ATOM 2439 CH2 TRP A 697 10.233 23.473 40.193 1.00 23.55 C +ATOM 2440 N ALA A 698 15.641 17.905 37.249 1.00 22.17 N +ATOM 2441 H ALA A 698 15.272 17.817 38.217 1.00 0.00 H +ATOM 2442 CA ALA A 698 16.999 17.425 36.937 1.00 22.67 C +ATOM 2443 C ALA A 698 16.964 16.237 35.962 1.00 23.38 C +ATOM 2444 O ALA A 698 17.802 16.135 35.040 1.00 22.58 O +ATOM 2445 CB ALA A 698 17.738 17.106 38.201 1.00 23.39 C +ATOM 2446 N GLU A 699 15.978 15.348 36.110 1.00 21.68 N +ATOM 2447 H GLU A 699 15.319 15.442 36.909 1.00 0.00 H +ATOM 2448 CA GLU A 699 15.811 14.246 35.167 1.00 22.51 C +ATOM 2449 C GLU A 699 15.412 14.758 33.775 1.00 23.33 C +ATOM 2450 O GLU A 699 15.930 14.289 32.758 1.00 24.09 O +ATOM 2451 CB GLU A 699 14.755 13.239 35.660 1.00 22.07 C +ATOM 2452 CG GLU A 699 14.426 12.131 34.643 1.00 21.96 C +ATOM 2453 CD GLU A 699 13.531 11.048 35.211 1.00 19.32 C +ATOM 2454 OE1 GLU A 699 13.571 10.859 36.459 1.00 21.92 O +ATOM 2455 OE2 GLU A 699 12.778 10.404 34.451 1.00 20.65 O +ATOM 2456 N GLY A 700 14.484 15.714 33.735 1.00 23.07 N +ATOM 2457 H GLY A 700 14.062 16.055 34.623 1.00 0.00 H +ATOM 2458 CA GLY A 700 14.050 16.290 32.468 1.00 22.31 C +ATOM 2459 C GLY A 700 15.176 16.967 31.716 1.00 23.01 C +ATOM 2460 O GLY A 700 15.210 16.912 30.467 1.00 23.21 O +ATOM 2461 N ASP A 701 16.080 17.590 32.465 1.00 22.37 N +ATOM 2462 H ASP A 701 15.953 17.610 33.497 1.00 0.00 H +ATOM 2463 CA ASP A 701 17.261 18.256 31.875 1.00 24.34 C +ATOM 2464 C ASP A 701 18.139 17.222 31.155 1.00 26.07 C +ATOM 2465 O ASP A 701 18.661 17.483 30.054 1.00 25.59 O +ATOM 2466 CB ASP A 701 18.104 18.944 32.941 1.00 24.14 C +ATOM 2467 CG ASP A 701 17.462 20.215 33.507 1.00 26.53 C +ATOM 2468 OD1 ASP A 701 16.430 20.708 32.991 1.00 28.20 O +ATOM 2469 OD2 ASP A 701 18.031 20.733 34.475 1.00 29.96 O +ATOM 2470 N GLU A 702 18.290 16.052 31.775 1.00 25.95 N +ATOM 2471 H GLU A 702 17.864 15.918 32.714 1.00 0.00 H +ATOM 2472 CA GLU A 702 19.040 14.951 31.168 1.00 27.10 C +ATOM 2473 C GLU A 702 18.405 14.430 29.883 1.00 27.10 C +ATOM 2474 O GLU A 702 19.120 14.165 28.910 1.00 26.41 O +ATOM 2475 CB GLU A 702 19.287 13.822 32.187 1.00 27.67 C +ATOM 2476 CG GLU A 702 20.181 14.230 33.365 1.00 29.13 C +ATOM 2477 CD GLU A 702 21.480 14.925 32.930 1.00 34.39 C +ATOM 2478 OE1 GLU A 702 22.249 14.341 32.132 1.00 33.86 O +ATOM 2479 OE2 GLU A 702 21.731 16.062 33.384 1.00 35.87 O +ATOM 2480 N MET A 703 17.085 14.296 29.861 1.00 27.14 N +ATOM 2481 H MET A 703 16.548 14.493 30.730 1.00 0.00 H +ATOM 2482 CA MET A 703 16.358 13.883 28.667 1.00 27.14 C +ATOM 2483 C MET A 703 16.527 14.843 27.502 1.00 28.17 C +ATOM 2484 O MET A 703 16.607 14.400 26.348 1.00 27.48 O +ATOM 2485 CB MET A 703 14.883 13.701 28.966 1.00 28.63 C +ATOM 2486 CG MET A 703 14.627 12.595 29.965 1.00 27.48 C +ATOM 2487 SD MET A 703 12.893 12.568 30.346 1.00 30.33 S +ATOM 2488 CE MET A 703 12.221 12.040 28.755 1.00 31.06 C +ATOM 2489 N LYS A 704 16.578 16.146 27.794 1.00 27.64 N +ATOM 2490 H LYS A 704 16.475 16.455 28.782 1.00 0.00 H +ATOM 2491 CA LYS A 704 16.778 17.151 26.735 1.00 28.24 C +ATOM 2492 C LYS A 704 18.143 16.951 26.070 1.00 28.89 C +ATOM 2493 O LYS A 704 18.256 17.014 24.832 1.00 28.60 O +ATOM 2494 CB LYS A 704 16.632 18.579 27.277 1.00 28.05 C +ATOM 2495 CG LYS A 704 15.227 18.892 27.779 1.00 27.20 C +ATOM 2496 CD LYS A 704 15.158 20.239 28.490 1.00 26.53 C +ATOM 2497 CE LYS A 704 13.721 20.552 28.966 1.00 26.87 C +ATOM 2498 NZ LYS A 704 13.548 22.027 29.201 1.00 26.96 N +ATOM 2499 HZ1 LYS A 704 14.220 22.342 29.930 1.00 0.00 H +ATOM 2500 HZ2 LYS A 704 13.729 22.541 28.315 1.00 0.00 H +ATOM 2501 HZ3 LYS A 704 12.576 22.214 29.520 1.00 0.00 H +ATOM 2502 N LYS A 705 19.161 16.680 26.887 1.00 29.08 N +ATOM 2503 H LYS A 705 19.001 16.698 27.915 1.00 0.00 H +ATOM 2504 CA LYS A 705 20.511 16.355 26.376 1.00 30.25 C +ATOM 2505 C LYS A 705 20.545 15.099 25.489 1.00 30.40 C +ATOM 2506 O LYS A 705 21.402 14.969 24.623 1.00 30.52 O +ATOM 2507 CB LYS A 705 21.511 16.204 27.524 1.00 30.99 C +ATOM 2508 CG LYS A 705 21.856 17.501 28.217 1.00 32.76 C +ATOM 2509 CD LYS A 705 22.737 17.249 29.418 1.00 34.28 C +ATOM 2510 CE LYS A 705 22.641 18.381 30.414 1.00 34.80 C +ATOM 2511 NZ LYS A 705 23.171 17.976 31.751 1.00 36.95 N +ATOM 2512 HZ1 LYS A 705 22.620 17.171 32.111 1.00 0.00 H +ATOM 2513 HZ2 LYS A 705 24.170 17.701 31.658 1.00 0.00 H +ATOM 2514 HZ3 LYS A 705 23.091 18.776 32.411 1.00 0.00 H +ATOM 2515 N LEU A 706 19.611 14.183 25.696 1.00 30.68 N +ATOM 2516 H LEU A 706 18.908 14.330 26.448 1.00 0.00 H +ATOM 2517 CA LEU A 706 19.552 12.973 24.887 1.00 30.18 C +ATOM 2518 C LEU A 706 18.537 13.108 23.734 1.00 29.96 C +ATOM 2519 O LEU A 706 18.154 12.120 23.114 1.00 29.32 O +ATOM 2520 CB LEU A 706 19.264 11.756 25.768 1.00 30.61 C +ATOM 2521 CG LEU A 706 20.314 11.510 26.863 1.00 31.77 C +ATOM 2522 CD1 LEU A 706 19.817 10.500 27.887 1.00 33.28 C +ATOM 2523 CD2 LEU A 706 21.629 11.059 26.257 1.00 33.58 C +ATOM 2524 N GLY A 707 18.118 14.344 23.460 1.00 29.97 N +ATOM 2525 H GLY A 707 18.403 15.121 24.090 1.00 0.00 H +ATOM 2526 CA GLY A 707 17.272 14.648 22.304 1.00 30.66 C +ATOM 2527 C GLY A 707 15.782 14.400 22.440 1.00 32.16 C +ATOM 2528 O GLY A 707 15.051 14.499 21.449 1.00 32.21 O +ATOM 2529 N ILE A 708 15.332 14.082 23.662 1.00 32.36 N +ATOM 2530 H ILE A 708 16.009 14.057 24.451 1.00 0.00 H +ATOM 2531 CA ILE A 708 13.921 13.767 23.934 1.00 32.93 C +ATOM 2532 C ILE A 708 13.319 14.890 24.794 1.00 32.10 C +ATOM 2533 O ILE A 708 13.913 15.303 25.785 1.00 31.97 O +ATOM 2534 CB ILE A 708 13.759 12.386 24.664 1.00 33.22 C +ATOM 2535 CG1 ILE A 708 14.526 11.258 23.937 1.00 35.04 C +ATOM 2536 CG2 ILE A 708 12.267 12.014 24.844 1.00 34.94 C +ATOM 2537 CD1 ILE A 708 14.016 10.904 22.528 1.00 35.40 C +ATOM 2538 N GLN A 709 12.161 15.407 24.392 1.00 31.13 N +ATOM 2539 H GLN A 709 11.744 15.102 23.490 1.00 0.00 H +ATOM 2540 CA GLN A 709 11.473 16.401 25.212 1.00 30.46 C +ATOM 2541 C GLN A 709 10.868 15.659 26.398 1.00 28.21 C +ATOM 2542 O GLN A 709 10.160 14.662 26.201 1.00 28.86 O +ATOM 2543 CB GLN A 709 10.382 17.119 24.422 1.00 31.14 C +ATOM 2544 CG GLN A 709 9.838 18.362 25.105 1.00 32.28 C +ATOM 2545 N PRO A 710 11.143 16.139 27.632 1.00 27.49 N +ATOM 2546 CA PRO A 710 10.574 15.448 28.786 1.00 24.90 C +ATOM 2547 C PRO A 710 9.076 15.682 28.901 1.00 25.31 C +ATOM 2548 O PRO A 710 8.530 16.591 28.253 1.00 24.57 O +ATOM 2549 CB PRO A 710 11.320 16.077 29.976 1.00 25.73 C +ATOM 2550 CG PRO A 710 11.659 17.464 29.541 1.00 26.74 C +ATOM 2551 CD PRO A 710 11.902 17.345 28.024 1.00 26.19 C +ATOM 2552 N ILE A 711 8.404 14.866 29.704 1.00 22.47 N +ATOM 2553 H ILE A 711 8.866 14.030 30.115 1.00 0.00 H +ATOM 2554 CA ILE A 711 7.007 15.162 30.001 1.00 22.34 C +ATOM 2555 C ILE A 711 6.994 16.539 30.677 1.00 20.81 C +ATOM 2556 O ILE A 711 7.978 16.933 31.296 1.00 19.97 O +ATOM 2557 CB ILE A 711 6.345 14.117 30.936 1.00 21.41 C +ATOM 2558 CG1 ILE A 711 7.143 13.997 32.235 1.00 23.34 C +ATOM 2559 CG2 ILE A 711 6.205 12.767 30.201 1.00 23.63 C +ATOM 2560 CD1 ILE A 711 6.562 13.061 33.262 1.00 21.18 C +ATOM 2561 N PRO A 712 5.861 17.253 30.582 1.00 20.93 N +ATOM 2562 CA PRO A 712 5.798 18.599 31.183 1.00 19.94 C +ATOM 2563 C PRO A 712 6.157 18.622 32.681 1.00 20.52 C +ATOM 2564 O PRO A 712 6.828 19.539 33.148 1.00 20.67 O +ATOM 2565 CB PRO A 712 4.348 19.024 30.911 1.00 20.25 C +ATOM 2566 CG PRO A 712 4.025 18.349 29.578 1.00 20.47 C +ATOM 2567 CD PRO A 712 4.721 16.987 29.680 1.00 21.78 C +ATOM 2568 N MET A 713 5.782 17.567 33.401 1.00 20.52 N +ATOM 2569 H MET A 713 5.242 16.802 32.949 1.00 0.00 H +ATOM 2570 CA MET A 713 6.119 17.473 34.809 1.00 19.66 C +ATOM 2571 C MET A 713 7.626 17.541 35.112 1.00 20.03 C +ATOM 2572 O MET A 713 8.020 18.001 36.184 1.00 20.12 O +ATOM 2573 CB MET A 713 5.515 16.189 35.392 1.00 20.33 C +ATOM 2574 CG MET A 713 5.487 16.142 36.905 1.00 21.80 C +ATOM 2575 SD MET A 713 5.024 14.503 37.535 1.00 22.94 S +ATOM 2576 CE MET A 713 6.582 13.650 37.299 1.00 23.13 C +ATOM 2577 N MET A 714 8.471 17.081 34.177 1.00 17.31 N +ATOM 2578 H MET A 714 8.102 16.732 33.270 1.00 0.00 H +ATOM 2579 CA MET A 714 9.901 17.070 34.431 1.00 19.07 C +ATOM 2580 C MET A 714 10.583 18.225 33.716 1.00 18.83 C +ATOM 2581 O MET A 714 11.804 18.300 33.668 1.00 20.47 O +ATOM 2582 CB MET A 714 10.520 15.730 34.008 1.00 19.83 C +ATOM 2583 CG MET A 714 9.944 14.570 34.811 1.00 20.20 C +ATOM 2584 SD MET A 714 10.806 13.059 34.323 1.00 22.75 S +ATOM 2585 CE MET A 714 9.890 11.795 35.229 1.00 24.67 C +ATOM 2586 N ASP A 715 9.793 19.161 33.211 1.00 18.52 N +ATOM 2587 H ASP A 715 8.767 19.108 33.375 1.00 0.00 H +ATOM 2588 CA ASP A 715 10.345 20.279 32.418 1.00 18.86 C +ATOM 2589 C ASP A 715 10.392 21.554 33.260 1.00 19.14 C +ATOM 2590 O ASP A 715 9.350 22.101 33.601 1.00 20.23 O +ATOM 2591 CB ASP A 715 9.501 20.491 31.165 1.00 18.75 C +ATOM 2592 CG ASP A 715 10.206 21.352 30.118 1.00 19.32 C +ATOM 2593 OD1 ASP A 715 11.074 22.154 30.509 1.00 21.29 O +ATOM 2594 OD2 ASP A 715 9.868 21.182 28.937 1.00 23.16 O +ATOM 2595 N ARG A 716 11.594 22.015 33.607 1.00 19.63 N +ATOM 2596 H ARG A 716 12.451 21.545 33.251 1.00 0.00 H +ATOM 2597 CA ARG A 716 11.715 23.196 34.499 1.00 20.05 C +ATOM 2598 C ARG A 716 11.259 24.472 33.803 1.00 20.39 C +ATOM 2599 O ARG A 716 11.101 25.509 34.454 1.00 21.40 O +ATOM 2600 CB ARG A 716 13.115 23.399 35.119 1.00 23.23 C +ATOM 2601 CG ARG A 716 14.199 23.792 34.188 1.00 24.31 C +ATOM 2602 CD ARG A 716 15.482 24.110 34.992 1.00 25.41 C +ATOM 2603 NE ARG A 716 16.129 22.900 35.534 1.00 26.15 N +ATOM 2604 HE ARG A 716 16.554 22.245 34.847 1.00 0.00 H +ATOM 2605 CZ ARG A 716 16.220 22.568 36.822 1.00 25.87 C +ATOM 2606 NH1 ARG A 716 15.670 23.311 37.785 1.00 26.37 N +ATOM 2607 1HH1 ARG A 716 15.151 24.178 37.540 1.00 0.00 H +ATOM 2608 2HH1 ARG A 716 15.760 23.022 38.780 1.00 0.00 H +ATOM 2609 NH2 ARG A 716 16.851 21.437 37.150 1.00 26.65 N +ATOM 2610 1HH2 ARG A 716 17.259 20.835 36.407 1.00 0.00 H +ATOM 2611 2HH2 ARG A 716 16.934 21.159 38.149 1.00 0.00 H +ATOM 2612 N ASP A 717 11.064 24.377 32.493 1.00 20.58 N +ATOM 2613 H ASP A 717 11.291 23.488 32.004 1.00 0.00 H +ATOM 2614 CA ASP A 717 10.532 25.510 31.724 1.00 20.76 C +ATOM 2615 C ASP A 717 9.009 25.485 31.643 1.00 21.31 C +ATOM 2616 O ASP A 717 8.415 26.303 30.934 1.00 20.65 O +ATOM 2617 CB ASP A 717 11.184 25.557 30.319 1.00 21.92 C +ATOM 2618 CG ASP A 717 12.688 25.867 30.367 1.00 25.41 C +ATOM 2619 OD1 ASP A 717 13.417 25.321 29.513 1.00 29.85 O +ATOM 2620 OD2 ASP A 717 13.150 26.623 31.239 1.00 28.04 O +ATOM 2621 N LYS A 718 8.374 24.573 32.392 1.00 19.17 N +ATOM 2622 H LYS A 718 8.933 23.954 33.013 1.00 0.00 H +ATOM 2623 CA LYS A 718 6.926 24.420 32.364 1.00 19.60 C +ATOM 2624 C LYS A 718 6.335 24.442 33.767 1.00 18.32 C +ATOM 2625 O LYS A 718 5.337 23.765 34.036 1.00 19.24 O +ATOM 2626 CB LYS A 718 6.506 23.169 31.586 1.00 19.92 C +ATOM 2627 CG LYS A 718 6.824 23.286 30.116 1.00 19.93 C +ATOM 2628 CD LYS A 718 6.324 22.081 29.350 1.00 20.48 C +ATOM 2629 CE LYS A 718 6.701 22.215 27.851 1.00 23.79 C +ATOM 2630 NZ LYS A 718 6.091 21.138 27.016 1.00 24.36 N +ATOM 2631 HZ1 LYS A 718 6.423 20.211 27.351 1.00 0.00 H +ATOM 2632 HZ2 LYS A 718 5.055 21.185 27.094 1.00 0.00 H +ATOM 2633 HZ3 LYS A 718 6.371 21.270 26.023 1.00 0.00 H +ATOM 2634 N LYS A 719 6.950 25.226 34.644 1.00 19.47 N +ATOM 2635 H LYS A 719 7.772 25.790 34.349 1.00 0.00 H +ATOM 2636 CA LYS A 719 6.462 25.298 36.053 1.00 19.13 C +ATOM 2637 C LYS A 719 5.026 25.781 36.174 1.00 19.68 C +ATOM 2638 O LYS A 719 4.348 25.491 37.175 1.00 18.71 O +ATOM 2639 CB LYS A 719 7.380 26.115 36.951 1.00 20.78 C +ATOM 2640 CG LYS A 719 8.786 25.624 36.948 1.00 22.50 C +ATOM 2641 CD LYS A 719 9.609 26.407 37.936 1.00 25.12 C +ATOM 2642 CE LYS A 719 11.053 25.960 37.870 1.00 25.72 C +ATOM 2643 NZ LYS A 719 11.875 26.679 38.857 1.00 32.38 N +ATOM 2644 HZ1 LYS A 719 11.833 27.700 38.664 1.00 0.00 H +ATOM 2645 HZ2 LYS A 719 11.511 26.491 39.813 1.00 0.00 H +ATOM 2646 HZ3 LYS A 719 12.860 26.353 38.789 1.00 0.00 H +ATOM 2647 N ASP A 720 4.540 26.508 35.169 1.00 18.08 N +ATOM 2648 H ASP A 720 5.136 26.745 34.350 1.00 0.00 H +ATOM 2649 CA ASP A 720 3.142 26.970 35.239 1.00 18.67 C +ATOM 2650 C ASP A 720 2.134 25.830 35.241 1.00 18.60 C +ATOM 2651 O ASP A 720 0.988 26.008 35.652 1.00 19.57 O +ATOM 2652 CB ASP A 720 2.809 27.919 34.094 1.00 19.35 C +ATOM 2653 CG ASP A 720 3.560 29.217 34.163 1.00 20.67 C +ATOM 2654 OD1 ASP A 720 4.154 29.565 35.211 1.00 21.06 O +ATOM 2655 OD2 ASP A 720 3.531 29.912 33.114 1.00 21.66 O +ATOM 2656 N GLU A 721 2.563 24.653 34.785 1.00 18.65 N +ATOM 2657 H GLU A 721 3.555 24.560 34.488 1.00 0.00 H +ATOM 2658 CA GLU A 721 1.682 23.485 34.688 1.00 19.18 C +ATOM 2659 C GLU A 721 1.622 22.689 35.994 1.00 19.15 C +ATOM 2660 O GLU A 721 0.829 21.733 36.090 1.00 18.97 O +ATOM 2661 CB GLU A 721 2.105 22.573 33.528 1.00 20.05 C +ATOM 2662 CG GLU A 721 1.917 23.239 32.135 1.00 24.56 C +ATOM 2663 CD GLU A 721 2.111 22.259 30.994 1.00 29.26 C +ATOM 2664 OE1 GLU A 721 1.617 21.122 31.101 1.00 32.34 O +ATOM 2665 OE2 GLU A 721 2.749 22.625 29.981 1.00 32.36 O +ATOM 2666 N VAL A 722 2.456 23.060 36.964 1.00 17.60 N +ATOM 2667 H VAL A 722 3.039 23.911 36.835 1.00 0.00 H +ATOM 2668 CA VAL A 722 2.571 22.286 38.223 1.00 18.25 C +ATOM 2669 C VAL A 722 1.250 22.160 39.005 1.00 18.22 C +ATOM 2670 O VAL A 722 0.890 21.053 39.413 1.00 18.05 O +ATOM 2671 CB VAL A 722 3.738 22.752 39.130 1.00 17.90 C +ATOM 2672 CG1 VAL A 722 3.643 22.103 40.513 1.00 21.20 C +ATOM 2673 CG2 VAL A 722 5.105 22.451 38.472 1.00 20.17 C +ATOM 2674 N PRO A 723 0.516 23.264 39.193 1.00 18.26 N +ATOM 2675 CA PRO A 723 -0.727 23.117 39.976 1.00 19.10 C +ATOM 2676 C PRO A 723 -1.767 22.155 39.358 1.00 20.14 C +ATOM 2677 O PRO A 723 -2.356 21.331 40.071 1.00 19.50 O +ATOM 2678 CB PRO A 723 -1.255 24.560 40.044 1.00 19.16 C +ATOM 2679 CG PRO A 723 0.034 25.378 40.017 1.00 20.23 C +ATOM 2680 CD PRO A 723 0.828 24.681 38.937 1.00 19.05 C +ATOM 2681 N GLN A 724 -1.964 22.228 38.053 1.00 19.86 N +ATOM 2682 H GLN A 724 -1.483 22.966 37.500 1.00 0.00 H +ATOM 2683 CA GLN A 724 -2.845 21.288 37.386 1.00 22.00 C +ATOM 2684 C GLN A 724 -2.291 19.853 37.459 1.00 20.97 C +ATOM 2685 O GLN A 724 -3.056 18.909 37.563 1.00 21.33 O +ATOM 2686 CB GLN A 724 -3.110 21.724 35.932 1.00 23.69 C +ATOM 2687 CG GLN A 724 -4.123 20.863 35.185 1.00 29.92 C +ATOM 2688 CD GLN A 724 -5.486 20.836 35.857 1.00 32.98 C +ATOM 2689 OE1 GLN A 724 -6.049 21.877 36.202 1.00 34.91 O +ATOM 2690 NE2 GLN A 724 -6.018 19.630 36.059 1.00 37.17 N +ATOM 2691 1HE2 GLN A 724 -6.944 19.541 36.524 1.00 0.00 H +ATOM 2692 2HE2 GLN A 724 -5.507 18.778 35.751 1.00 0.00 H +ATOM 2693 N GLY A 725 -0.967 19.721 37.374 1.00 18.99 N +ATOM 2694 H GLY A 725 -0.402 20.576 37.197 1.00 0.00 H +ATOM 2695 CA GLY A 725 -0.257 18.445 37.515 1.00 18.60 C +ATOM 2696 C GLY A 725 -0.525 17.831 38.879 1.00 18.94 C +ATOM 2697 O GLY A 725 -0.760 16.622 38.996 1.00 18.86 O +ATOM 2698 N GLN A 726 -0.465 18.672 39.908 1.00 18.13 N +ATOM 2699 H GLN A 726 -0.193 19.663 39.749 1.00 0.00 H +ATOM 2700 CA GLN A 726 -0.779 18.213 41.261 1.00 18.26 C +ATOM 2701 C GLN A 726 -2.233 17.818 41.398 1.00 18.67 C +ATOM 2702 O GLN A 726 -2.518 16.763 41.982 1.00 18.13 O +ATOM 2703 CB GLN A 726 -0.390 19.266 42.288 1.00 19.79 C +ATOM 2704 CG GLN A 726 1.118 19.369 42.503 1.00 22.04 C +ATOM 2705 CD GLN A 726 1.709 18.061 43.001 1.00 27.06 C +ATOM 2706 OE1 GLN A 726 1.435 17.634 44.118 1.00 30.61 O +ATOM 2707 NE2 GLN A 726 2.499 17.405 42.158 1.00 28.30 N +ATOM 2708 1HE2 GLN A 726 2.912 16.492 42.436 1.00 0.00 H +ATOM 2709 2HE2 GLN A 726 2.705 17.805 41.220 1.00 0.00 H +ATOM 2710 N LEU A 727 -3.136 18.626 40.845 1.00 19.79 N +ATOM 2711 H LEU A 727 -2.840 19.525 40.415 1.00 0.00 H +ATOM 2712 CA LEU A 727 -4.557 18.238 40.846 1.00 21.13 C +ATOM 2713 C LEU A 727 -4.748 16.849 40.237 1.00 21.89 C +ATOM 2714 O LEU A 727 -5.478 16.014 40.797 1.00 20.98 O +ATOM 2715 CB LEU A 727 -5.420 19.247 40.070 1.00 22.74 C +ATOM 2716 CG LEU A 727 -6.956 19.165 40.112 0.60 24.27 C +ATOM 2717 CD1 LEU A 727 -7.508 19.477 41.486 0.60 26.29 C +ATOM 2718 CD2 LEU A 727 -7.555 20.124 39.086 0.60 24.86 C +ATOM 2719 N GLY A 728 -4.089 16.606 39.101 1.00 19.13 N +ATOM 2720 H GLY A 728 -3.505 17.363 38.691 1.00 0.00 H +ATOM 2721 CA GLY A 728 -4.156 15.319 38.410 1.00 20.12 C +ATOM 2722 C GLY A 728 -3.657 14.170 39.277 1.00 19.52 C +ATOM 2723 O GLY A 728 -4.274 13.095 39.338 1.00 20.13 O +ATOM 2724 N PHE A 729 -2.537 14.396 39.961 1.00 18.22 N +ATOM 2725 H PHE A 729 -2.054 15.312 39.867 1.00 0.00 H +ATOM 2726 CA PHE A 729 -1.978 13.374 40.841 1.00 18.07 C +ATOM 2727 C PHE A 729 -2.912 13.061 42.017 1.00 17.15 C +ATOM 2728 O PHE A 729 -3.129 11.884 42.347 1.00 17.36 O +ATOM 2729 CB PHE A 729 -0.605 13.796 41.361 1.00 17.72 C +ATOM 2730 CG PHE A 729 0.070 12.731 42.162 1.00 18.65 C +ATOM 2731 CD1 PHE A 729 0.704 11.664 41.521 1.00 22.45 C +ATOM 2732 CD2 PHE A 729 0.031 12.771 43.557 1.00 22.95 C +ATOM 2733 CE1 PHE A 729 1.322 10.658 42.256 1.00 24.30 C +ATOM 2734 CE2 PHE A 729 0.647 11.753 44.311 1.00 22.92 C +ATOM 2735 CZ PHE A 729 1.289 10.712 43.660 1.00 22.58 C +ATOM 2736 N TYR A 730 -3.482 14.103 42.629 1.00 17.49 N +ATOM 2737 H TYR A 730 -3.276 15.071 42.310 1.00 0.00 H +ATOM 2738 CA TYR A 730 -4.402 13.877 43.756 1.00 17.53 C +ATOM 2739 C TYR A 730 -5.648 13.151 43.290 1.00 18.97 C +ATOM 2740 O TYR A 730 -6.104 12.226 43.957 1.00 18.05 O +ATOM 2741 CB TYR A 730 -4.780 15.195 44.435 1.00 17.98 C +ATOM 2742 CG TYR A 730 -3.765 15.707 45.440 1.00 17.60 C +ATOM 2743 CD1 TYR A 730 -2.537 16.170 45.024 1.00 18.16 C +ATOM 2744 CD2 TYR A 730 -4.069 15.790 46.805 1.00 16.56 C +ATOM 2745 CE1 TYR A 730 -1.607 16.667 45.928 1.00 18.81 C +ATOM 2746 CE2 TYR A 730 -3.134 16.295 47.724 1.00 17.23 C +ATOM 2747 CZ TYR A 730 -1.921 16.741 47.258 1.00 17.45 C +ATOM 2748 OH TYR A 730 -0.990 17.249 48.126 1.00 18.35 O +ATOM 2749 HH TYR A 730 -0.183 17.520 47.621 1.00 0.00 H +ATOM 2750 N ASN A 731 -6.180 13.536 42.129 1.00 20.15 N +ATOM 2751 H ASN A 731 -5.726 14.287 41.571 1.00 0.00 H +ATOM 2752 CA ASN A 731 -7.394 12.905 41.647 1.00 21.37 C +ATOM 2753 C ASN A 731 -7.190 11.455 41.210 1.00 21.37 C +ATOM 2754 O ASN A 731 -8.056 10.610 41.443 1.00 22.77 O +ATOM 2755 CB ASN A 731 -8.012 13.728 40.503 1.00 22.02 C +ATOM 2756 CG ASN A 731 -8.700 15.014 40.986 1.00 24.49 C +ATOM 2757 OD1 ASN A 731 -9.254 15.088 42.085 1.00 27.53 O +ATOM 2758 ND2 ASN A 731 -8.679 16.029 40.130 1.00 28.75 N +ATOM 2759 1HD2 ASN A 731 -9.141 16.927 40.377 1.00 0.00 H +ATOM 2760 2HD2 ASN A 731 -8.201 15.926 39.212 1.00 0.00 H +ATOM 2761 N ALA A 732 -6.058 11.181 40.573 1.00 20.24 N +ATOM 2762 H ALA A 732 -5.334 11.923 40.482 1.00 0.00 H +ATOM 2763 CA ALA A 732 -5.803 9.858 39.994 1.00 20.98 C +ATOM 2764 C ALA A 732 -5.114 8.875 40.933 1.00 20.31 C +ATOM 2765 O ALA A 732 -5.236 7.657 40.738 1.00 20.67 O +ATOM 2766 CB ALA A 732 -4.984 10.000 38.709 1.00 20.78 C +ATOM 2767 N VAL A 733 -4.358 9.387 41.914 1.00 18.74 N +ATOM 2768 H VAL A 733 -4.367 10.414 42.075 1.00 0.00 H +ATOM 2769 CA VAL A 733 -3.528 8.550 42.757 1.00 18.71 C +ATOM 2770 C VAL A 733 -3.871 8.749 44.247 1.00 17.35 C +ATOM 2771 O VAL A 733 -4.343 7.814 44.916 1.00 17.86 O +ATOM 2772 CB VAL A 733 -2.004 8.756 42.508 1.00 18.96 C +ATOM 2773 CG1 VAL A 733 -1.174 7.793 43.362 1.00 19.83 C +ATOM 2774 CG2 VAL A 733 -1.651 8.558 41.012 1.00 21.07 C +ATOM 2775 N ALA A 734 -3.668 9.959 44.763 1.00 15.74 N +ATOM 2776 H ALA A 734 -3.505 10.772 44.135 1.00 0.00 H +ATOM 2777 CA ALA A 734 -3.674 10.148 46.230 1.00 16.78 C +ATOM 2778 C ALA A 734 -5.051 9.955 46.856 1.00 17.09 C +ATOM 2779 O ALA A 734 -5.199 9.175 47.804 1.00 15.13 O +ATOM 2780 CB ALA A 734 -3.108 11.497 46.598 1.00 16.92 C +ATOM 2781 N ILE A 735 -6.049 10.650 46.320 1.00 17.69 N +ATOM 2782 H ILE A 735 -5.876 11.261 45.496 1.00 0.00 H +ATOM 2783 CA ILE A 735 -7.385 10.554 46.889 1.00 18.49 C +ATOM 2784 C ILE A 735 -7.980 9.125 46.825 1.00 17.97 C +ATOM 2785 O ILE A 735 -8.436 8.610 47.850 1.00 17.74 O +ATOM 2786 CB ILE A 735 -8.354 11.595 46.265 1.00 17.69 C +ATOM 2787 CG1 ILE A 735 -7.950 13.028 46.647 1.00 19.67 C +ATOM 2788 CG2 ILE A 735 -9.801 11.306 46.709 1.00 19.91 C +ATOM 2789 CD1 ILE A 735 -8.273 13.430 48.090 1.00 22.67 C +ATOM 2790 N PRO A 736 -7.931 8.465 45.643 1.00 16.90 N +ATOM 2791 CA PRO A 736 -8.368 7.061 45.640 1.00 17.47 C +ATOM 2792 C PRO A 736 -7.592 6.154 46.614 1.00 17.01 C +ATOM 2793 O PRO A 736 -8.181 5.264 47.220 1.00 18.08 O +ATOM 2794 CB PRO A 736 -8.150 6.607 44.186 1.00 17.28 C +ATOM 2795 CG PRO A 736 -8.019 7.849 43.397 1.00 20.83 C +ATOM 2796 CD PRO A 736 -7.547 8.949 44.304 1.00 18.64 C +ATOM 2797 N CYS A 737 -6.273 6.338 46.740 1.00 15.99 N +ATOM 2798 H CYS A 737 -5.792 7.058 46.164 1.00 0.00 H +ATOM 2799 CA CYS A 737 -5.515 5.536 47.677 1.00 16.21 C +ATOM 2800 C CYS A 737 -6.096 5.635 49.104 1.00 13.56 C +ATOM 2801 O CYS A 737 -6.364 4.626 49.746 1.00 14.27 O +ATOM 2802 CB CYS A 737 -4.047 5.995 47.636 1.00 15.22 C +ATOM 2803 SG CYS A 737 -2.969 5.223 48.861 1.00 17.82 S +ATOM 2804 N TYR A 738 -6.200 6.857 49.601 1.00 14.87 N +ATOM 2805 H TYR A 738 -6.004 7.684 49.001 1.00 0.00 H +ATOM 2806 CA TYR A 738 -6.591 7.038 50.994 1.00 14.61 C +ATOM 2807 C TYR A 738 -8.065 6.744 51.180 1.00 16.02 C +ATOM 2808 O TYR A 738 -8.476 6.352 52.273 1.00 16.91 O +ATOM 2809 CB TYR A 738 -6.222 8.446 51.500 1.00 15.88 C +ATOM 2810 CG TYR A 738 -4.717 8.656 51.536 1.00 13.14 C +ATOM 2811 CD1 TYR A 738 -4.117 9.529 50.628 1.00 14.14 C +ATOM 2812 CD2 TYR A 738 -3.912 7.981 52.456 1.00 13.56 C +ATOM 2813 CE1 TYR A 738 -2.710 9.707 50.634 1.00 13.12 C +ATOM 2814 CE2 TYR A 738 -2.516 8.151 52.475 1.00 14.08 C +ATOM 2815 CZ TYR A 738 -1.969 9.026 51.545 1.00 14.76 C +ATOM 2816 OH TYR A 738 -0.627 9.229 51.516 1.00 14.90 O +ATOM 2817 HH TYR A 738 -0.168 8.370 51.338 1.00 0.00 H +ATOM 2818 N THR A 739 -8.826 6.883 50.104 1.00 16.96 N +ATOM 2819 H THR A 739 -8.421 7.249 49.219 1.00 0.00 H +ATOM 2820 CA THR A 739 -10.233 6.519 50.170 1.00 17.37 C +ATOM 2821 C THR A 739 -10.374 5.019 50.412 1.00 16.65 C +ATOM 2822 O THR A 739 -11.059 4.597 51.345 1.00 16.14 O +ATOM 2823 CB THR A 739 -10.962 6.911 48.920 1.00 16.54 C +ATOM 2824 OG1 THR A 739 -10.901 8.329 48.798 1.00 18.38 O +ATOM 2825 HG1 THR A 739 -9.954 8.614 48.745 1.00 0.00 H +ATOM 2826 CG2 THR A 739 -12.459 6.475 48.997 1.00 19.21 C +ATOM 2827 N THR A 740 -9.711 4.215 49.591 1.00 16.32 N +ATOM 2828 H THR A 740 -9.150 4.621 48.815 1.00 0.00 H +ATOM 2829 CA THR A 740 -9.759 2.776 49.763 1.00 16.57 C +ATOM 2830 C THR A 740 -9.121 2.317 51.081 1.00 17.96 C +ATOM 2831 O THR A 740 -9.630 1.416 51.734 1.00 17.30 O +ATOM 2832 CB THR A 740 -9.123 2.091 48.539 1.00 17.35 C +ATOM 2833 OG1 THR A 740 -9.858 2.527 47.391 1.00 18.85 O +ATOM 2834 HG1 THR A 740 -10.807 2.262 47.488 1.00 0.00 H +ATOM 2835 CG2 THR A 740 -9.213 0.559 48.655 1.00 17.00 C +ATOM 2836 N LEU A 741 -8.009 2.936 51.474 1.00 16.67 N +ATOM 2837 H LEU A 741 -7.598 3.683 50.879 1.00 0.00 H +ATOM 2838 CA LEU A 741 -7.367 2.580 52.719 1.00 17.84 C +ATOM 2839 C LEU A 741 -8.298 2.823 53.913 1.00 16.57 C +ATOM 2840 O LEU A 741 -8.345 1.990 54.818 1.00 18.13 O +ATOM 2841 CB LEU A 741 -6.029 3.333 52.880 1.00 18.00 C +ATOM 2842 CG LEU A 741 -5.198 2.859 54.086 1.00 21.35 C +ATOM 2843 CD1 LEU A 741 -4.586 1.465 53.854 1.00 24.24 C +ATOM 2844 CD2 LEU A 741 -4.144 3.874 54.418 1.00 23.60 C +ATOM 2845 N THR A 742 -9.011 3.955 53.889 1.00 17.84 N +ATOM 2846 H THR A 742 -8.886 4.621 53.100 1.00 0.00 H +ATOM 2847 CA THR A 742 -9.976 4.276 54.968 1.00 19.13 C +ATOM 2848 C THR A 742 -11.142 3.278 55.026 1.00 20.25 C +ATOM 2849 O THR A 742 -11.605 2.909 56.123 1.00 19.42 O +ATOM 2850 CB THR A 742 -10.494 5.691 54.805 1.00 20.31 C +ATOM 2851 OG1 THR A 742 -9.406 6.603 54.988 1.00 21.48 O +ATOM 2852 HG1 THR A 742 -8.707 6.421 54.311 1.00 0.00 H +ATOM 2853 CG2 THR A 742 -11.581 6.032 55.832 1.00 21.69 C +ATOM 2854 N GLN A 743 -11.596 2.822 53.867 1.00 19.48 N +ATOM 2855 H GLN A 743 -11.218 3.194 52.973 1.00 0.00 H +ATOM 2856 CA GLN A 743 -12.645 1.779 53.857 1.00 20.85 C +ATOM 2857 C GLN A 743 -12.150 0.519 54.549 1.00 20.46 C +ATOM 2858 O GLN A 743 -12.861 -0.073 55.370 1.00 22.03 O +ATOM 2859 CB GLN A 743 -13.098 1.467 52.430 1.00 20.95 C +ATOM 2860 CG GLN A 743 -13.892 2.588 51.825 1.00 24.80 C +ATOM 2861 CD GLN A 743 -13.955 2.555 50.313 1.00 28.08 C +ATOM 2862 OE1 GLN A 743 -13.557 1.579 49.662 1.00 32.71 O +ATOM 2863 NE2 GLN A 743 -14.450 3.646 49.740 1.00 31.86 N +ATOM 2864 1HE2 GLN A 743 -14.515 3.705 48.704 1.00 0.00 H +ATOM 2865 2HE2 GLN A 743 -14.772 4.441 50.328 1.00 0.00 H +ATOM 2866 N ILE A 744 -10.924 0.093 54.235 1.00 18.07 N +ATOM 2867 H ILE A 744 -10.322 0.668 53.612 1.00 0.00 H +ATOM 2868 CA ILE A 744 -10.423 -1.172 54.759 1.00 17.87 C +ATOM 2869 C ILE A 744 -9.942 -1.048 56.204 1.00 19.26 C +ATOM 2870 O ILE A 744 -10.134 -1.966 57.032 1.00 19.91 O +ATOM 2871 CB ILE A 744 -9.281 -1.712 53.854 1.00 18.10 C +ATOM 2872 CG1 ILE A 744 -9.869 -1.994 52.466 1.00 18.66 C +ATOM 2873 CG2 ILE A 744 -8.672 -2.960 54.473 1.00 18.89 C +ATOM 2874 CD1 ILE A 744 -8.819 -2.337 51.391 1.00 20.38 C +ATOM 2875 N LEU A 745 -9.312 0.089 56.512 1.00 18.03 N +ATOM 2876 H LEU A 745 -9.195 0.809 55.771 1.00 0.00 H +ATOM 2877 CA LEU A 745 -8.778 0.366 57.848 1.00 18.35 C +ATOM 2878 C LEU A 745 -9.362 1.689 58.334 1.00 19.36 C +ATOM 2879 O LEU A 745 -8.748 2.721 58.172 1.00 18.43 O +ATOM 2880 CB LEU A 745 -7.227 0.462 57.826 1.00 17.82 C +ATOM 2881 CG LEU A 745 -6.521 -0.763 57.254 1.00 15.70 C +ATOM 2882 CD1 LEU A 745 -5.014 -0.512 57.226 1.00 18.85 C +ATOM 2883 CD2 LEU A 745 -6.767 -1.997 58.091 1.00 16.71 C +ATOM 2884 N PRO A 746 -10.577 1.671 58.912 1.00 18.43 N +ATOM 2885 CA PRO A 746 -11.210 2.932 59.311 1.00 19.60 C +ATOM 2886 C PRO A 746 -10.362 3.904 60.162 1.00 18.56 C +ATOM 2887 O PRO A 746 -10.537 5.126 60.012 1.00 19.97 O +ATOM 2888 CB PRO A 746 -12.443 2.446 60.093 1.00 19.87 C +ATOM 2889 CG PRO A 746 -12.796 1.145 59.414 1.00 21.20 C +ATOM 2890 CD PRO A 746 -11.472 0.503 59.114 1.00 20.12 C +ATOM 2891 N PRO A 747 -9.472 3.400 61.042 1.00 18.90 N +ATOM 2892 CA PRO A 747 -8.698 4.360 61.833 1.00 18.67 C +ATOM 2893 C PRO A 747 -7.742 5.230 61.007 1.00 19.70 C +ATOM 2894 O PRO A 747 -7.233 6.227 61.520 1.00 20.70 O +ATOM 2895 CB PRO A 747 -7.903 3.470 62.792 1.00 19.34 C +ATOM 2896 CG PRO A 747 -8.709 2.207 62.879 1.00 20.13 C +ATOM 2897 CD PRO A 747 -9.299 2.015 61.531 1.00 18.31 C +ATOM 2898 N THR A 748 -7.540 4.875 59.735 1.00 18.73 N +ATOM 2899 H THR A 748 -7.977 4.012 59.354 1.00 0.00 H +ATOM 2900 CA THR A 748 -6.699 5.712 58.888 1.00 18.86 C +ATOM 2901 C THR A 748 -7.408 6.921 58.301 1.00 18.85 C +ATOM 2902 O THR A 748 -6.789 7.695 57.558 1.00 19.34 O +ATOM 2903 CB THR A 748 -6.009 4.898 57.769 1.00 18.34 C +ATOM 2904 OG1 THR A 748 -6.992 4.431 56.834 1.00 17.16 O +ATOM 2905 HG1 THR A 748 -7.646 3.855 57.304 1.00 0.00 H +ATOM 2906 CG2 THR A 748 -5.208 3.743 58.356 1.00 18.57 C +ATOM 2907 N GLU A 749 -8.694 7.126 58.620 1.00 19.72 N +ATOM 2908 H GLU A 749 -9.171 6.468 59.269 1.00 0.00 H +ATOM 2909 CA GLU A 749 -9.435 8.254 58.073 1.00 18.79 C +ATOM 2910 C GLU A 749 -8.720 9.628 58.128 1.00 18.84 C +ATOM 2911 O GLU A 749 -8.886 10.407 57.181 1.00 18.54 O +ATOM 2912 CB GLU A 749 -10.864 8.344 58.675 1.00 21.35 C +ATOM 2913 CG GLU A 749 -11.763 9.416 58.026 1.00 25.74 C +ATOM 2914 CD GLU A 749 -13.035 9.727 58.818 1.00 34.46 C +ATOM 2915 OE1 GLU A 749 -13.216 9.181 59.934 1.00 37.70 O +ATOM 2916 OE2 GLU A 749 -13.855 10.536 58.321 1.00 37.72 O +ATOM 2917 N PRO A 750 -7.909 9.904 59.184 1.00 19.07 N +ATOM 2918 CA PRO A 750 -7.277 11.243 59.200 1.00 19.22 C +ATOM 2919 C PRO A 750 -6.342 11.507 58.008 1.00 17.94 C +ATOM 2920 O PRO A 750 -6.200 12.658 57.594 1.00 20.18 O +ATOM 2921 CB PRO A 750 -6.495 11.245 60.515 1.00 19.80 C +ATOM 2922 CG PRO A 750 -7.337 10.333 61.425 1.00 19.76 C +ATOM 2923 CD PRO A 750 -7.676 9.201 60.469 1.00 20.04 C +ATOM 2924 N LEU A 751 -5.757 10.452 57.439 1.00 17.54 N +ATOM 2925 H LEU A 751 -5.870 9.511 57.867 1.00 0.00 H +ATOM 2926 CA LEU A 751 -4.955 10.600 56.217 1.00 16.40 C +ATOM 2927 C LEU A 751 -5.799 11.082 55.043 1.00 16.21 C +ATOM 2928 O LEU A 751 -5.387 12.005 54.317 1.00 16.95 O +ATOM 2929 CB LEU A 751 -4.242 9.279 55.867 1.00 15.53 C +ATOM 2930 CG LEU A 751 -3.234 8.764 56.897 1.00 18.39 C +ATOM 2931 CD1 LEU A 751 -2.689 7.367 56.533 1.00 16.69 C +ATOM 2932 CD2 LEU A 751 -2.088 9.734 57.008 1.00 20.50 C +ATOM 2933 N LEU A 752 -6.981 10.482 54.869 1.00 16.08 N +ATOM 2934 H LEU A 752 -7.236 9.692 55.496 1.00 0.00 H +ATOM 2935 CA LEU A 752 -7.935 10.891 53.830 1.00 16.65 C +ATOM 2936 C LEU A 752 -8.401 12.341 54.016 1.00 16.74 C +ATOM 2937 O LEU A 752 -8.444 13.120 53.066 1.00 17.55 O +ATOM 2938 CB LEU A 752 -9.115 9.924 53.760 1.00 18.05 C +ATOM 2939 CG LEU A 752 -10.175 10.317 52.734 1.00 19.35 C +ATOM 2940 CD1 LEU A 752 -9.580 10.441 51.323 1.00 20.37 C +ATOM 2941 CD2 LEU A 752 -11.382 9.362 52.744 1.00 23.18 C +ATOM 2942 N LYS A 753 -8.761 12.692 55.244 1.00 17.27 N +ATOM 2943 H LYS A 753 -8.730 11.993 56.013 1.00 0.00 H +ATOM 2944 CA LYS A 753 -9.206 14.074 55.521 1.00 18.38 C +ATOM 2945 C LYS A 753 -8.114 15.083 55.165 1.00 18.69 C +ATOM 2946 O LYS A 753 -8.395 16.110 54.540 1.00 20.12 O +ATOM 2947 CB LYS A 753 -9.621 14.243 56.990 1.00 18.40 C +ATOM 2948 CG LYS A 753 -10.312 15.613 57.274 1.00 23.32 C +ATOM 2949 N ALA A 754 -6.874 14.795 55.564 1.00 18.25 N +ATOM 2950 H ALA A 754 -6.698 13.920 56.098 1.00 0.00 H +ATOM 2951 CA ALA A 754 -5.748 15.701 55.258 1.00 17.56 C +ATOM 2952 C ALA A 754 -5.450 15.780 53.756 1.00 16.89 C +ATOM 2953 O ALA A 754 -5.151 16.857 53.218 1.00 16.38 O +ATOM 2954 CB ALA A 754 -4.517 15.275 56.022 1.00 17.33 C +ATOM 2955 N CYS A 755 -5.547 14.645 53.074 1.00 16.16 N +ATOM 2956 H CYS A 755 -5.769 13.759 53.572 1.00 0.00 H +ATOM 2957 CA CYS A 755 -5.343 14.634 51.621 1.00 15.74 C +ATOM 2958 C CYS A 755 -6.376 15.504 50.927 1.00 17.15 C +ATOM 2959 O CYS A 755 -6.034 16.308 50.055 1.00 17.17 O +ATOM 2960 CB CYS A 755 -5.390 13.199 51.107 1.00 16.11 C +ATOM 2961 SG CYS A 755 -5.035 13.072 49.355 1.00 18.31 S +ATOM 2962 N ARG A 756 -7.636 15.342 51.329 1.00 17.75 N +ATOM 2963 H ARG A 756 -7.851 14.601 52.026 1.00 0.00 H +ATOM 2964 CA ARG A 756 -8.726 16.173 50.821 1.00 18.93 C +ATOM 2965 C ARG A 756 -8.474 17.659 51.055 1.00 16.94 C +ATOM 2966 O ARG A 756 -8.736 18.470 50.161 1.00 18.46 O +ATOM 2967 CB ARG A 756 -10.060 15.770 51.476 1.00 19.31 C +ATOM 2968 CG ARG A 756 -10.620 14.479 50.945 0.60 20.10 C +ATOM 2969 CD ARG A 756 -11.864 14.076 51.734 0.60 20.75 C +ATOM 2970 NE ARG A 756 -12.584 12.988 51.089 0.60 23.38 N +ATOM 2971 HE ARG A 756 -12.413 12.824 50.076 1.00 0.00 H +ATOM 2972 CZ ARG A 756 -13.445 12.192 51.711 0.60 24.34 C +ATOM 2973 NH1 ARG A 756 -13.681 12.357 53.003 0.60 24.56 N +ATOM 2974 1HH1 ARG A 756 -13.192 13.109 53.529 1.00 0.00 H +ATOM 2975 2HH1 ARG A 756 -14.355 11.734 53.492 1.00 0.00 H +ATOM 2976 NH2 ARG A 756 -14.065 11.229 51.038 0.60 25.02 N +ATOM 2977 1HH2 ARG A 756 -13.876 11.099 50.024 1.00 0.00 H +ATOM 2978 2HH2 ARG A 756 -14.740 10.605 51.525 1.00 0.00 H +ATOM 2979 N ASP A 757 -7.977 18.007 52.247 1.00 18.20 N +ATOM 2980 H ASP A 757 -7.825 17.278 52.973 1.00 0.00 H +ATOM 2981 CA ASP A 757 -7.642 19.415 52.545 1.00 17.87 C +ATOM 2982 C ASP A 757 -6.556 19.936 51.610 1.00 18.30 C +ATOM 2983 O ASP A 757 -6.646 21.080 51.129 1.00 18.67 O +ATOM 2984 CB ASP A 757 -7.223 19.615 53.994 1.00 20.16 C +ATOM 2985 CG ASP A 757 -8.363 19.447 54.964 1.00 25.23 C +ATOM 2986 OD1 ASP A 757 -9.554 19.512 54.544 1.00 30.37 O +ATOM 2987 OD2 ASP A 757 -8.036 19.260 56.160 1.00 29.14 O +ATOM 2988 N ASN A 758 -5.524 19.118 51.355 1.00 16.58 N +ATOM 2989 H ASN A 758 -5.466 18.188 51.817 1.00 0.00 H +ATOM 2990 CA ASN A 758 -4.469 19.550 50.411 1.00 17.20 C +ATOM 2991 C ASN A 758 -4.929 19.658 48.976 1.00 17.81 C +ATOM 2992 O ASN A 758 -4.467 20.534 48.236 1.00 17.44 O +ATOM 2993 CB ASN A 758 -3.213 18.708 50.577 1.00 17.36 C +ATOM 2994 CG ASN A 758 -2.457 19.088 51.849 1.00 17.92 C +ATOM 2995 OD1 ASN A 758 -2.404 20.270 52.211 1.00 20.24 O +ATOM 2996 ND2 ASN A 758 -1.967 18.104 52.572 1.00 17.08 N +ATOM 2997 1HD2 ASN A 758 -1.514 18.306 53.486 1.00 0.00 H +ATOM 2998 2HD2 ASN A 758 -2.033 17.124 52.230 1.00 0.00 H +ATOM 2999 N LEU A 759 -5.815 18.762 48.564 1.00 17.52 N +ATOM 3000 H LEU A 759 -6.067 17.963 49.180 1.00 0.00 H +ATOM 3001 CA LEU A 759 -6.437 18.889 47.255 1.00 18.43 C +ATOM 3002 C LEU A 759 -7.122 20.256 47.113 1.00 18.38 C +ATOM 3003 O LEU A 759 -6.931 20.970 46.108 1.00 18.36 O +ATOM 3004 CB LEU A 759 -7.397 17.723 46.990 1.00 19.53 C +ATOM 3005 CG LEU A 759 -8.250 17.862 45.715 1.00 22.24 C +ATOM 3006 CD1 LEU A 759 -7.390 17.937 44.483 1.00 26.04 C +ATOM 3007 CD2 LEU A 759 -9.210 16.700 45.620 1.00 25.84 C +ATOM 3008 N SER A 760 -7.883 20.628 48.132 1.00 17.66 N +ATOM 3009 H SER A 760 -8.023 19.983 48.936 1.00 0.00 H +ATOM 3010 CA SER A 760 -8.524 21.934 48.132 1.00 19.50 C +ATOM 3011 C SER A 760 -7.519 23.070 48.043 1.00 19.22 C +ATOM 3012 O SER A 760 -7.806 24.096 47.402 1.00 19.83 O +ATOM 3013 CB SER A 760 -9.374 22.096 49.386 1.00 20.06 C +ATOM 3014 OG SER A 760 -9.900 23.412 49.464 0.60 24.68 O +ATOM 3015 HG SER A 760 -10.462 23.589 48.669 1.00 0.00 H +ATOM 3016 N GLN A 761 -6.345 22.904 48.665 1.00 17.65 N +ATOM 3017 H GLN A 761 -6.173 22.043 49.222 1.00 0.00 H +ATOM 3018 CA GLN A 761 -5.295 23.934 48.566 1.00 18.19 C +ATOM 3019 C GLN A 761 -4.758 24.081 47.150 1.00 18.27 C +ATOM 3020 O GLN A 761 -4.503 25.210 46.699 1.00 18.93 O +ATOM 3021 CB GLN A 761 -4.135 23.676 49.529 1.00 18.82 C +ATOM 3022 CG GLN A 761 -4.522 23.818 50.995 0.60 19.78 C +ATOM 3023 CD GLN A 761 -4.917 25.236 51.345 0.60 22.50 C +ATOM 3024 OE1 GLN A 761 -4.111 26.155 51.243 0.60 24.54 O +ATOM 3025 NE2 GLN A 761 -6.170 25.424 51.742 0.60 22.82 N +ATOM 3026 1HE2 GLN A 761 -6.502 26.380 51.981 1.00 0.00 H +ATOM 3027 2HE2 GLN A 761 -6.820 24.615 51.814 1.00 0.00 H +ATOM 3028 N TRP A 762 -4.572 22.960 46.447 1.00 16.95 N +ATOM 3029 H TRP A 762 -4.779 22.033 46.871 1.00 0.00 H +ATOM 3030 CA TRP A 762 -4.072 23.050 45.068 1.00 17.99 C +ATOM 3031 C TRP A 762 -5.132 23.698 44.199 1.00 19.10 C +ATOM 3032 O TRP A 762 -4.791 24.459 43.281 1.00 19.90 O +ATOM 3033 CB TRP A 762 -3.627 21.683 44.507 1.00 18.00 C +ATOM 3034 CG TRP A 762 -2.274 21.262 45.054 1.00 18.31 C +ATOM 3035 CD1 TRP A 762 -2.018 20.224 45.902 1.00 18.81 C +ATOM 3036 CD2 TRP A 762 -1.004 21.874 44.774 1.00 19.56 C +ATOM 3037 NE1 TRP A 762 -0.669 20.173 46.200 1.00 17.98 N +ATOM 3038 HE1 TRP A 762 -0.216 19.495 46.845 1.00 0.00 H +ATOM 3039 CE2 TRP A 762 -0.029 21.164 45.504 1.00 19.02 C +ATOM 3040 CE3 TRP A 762 -0.598 22.973 43.994 1.00 19.68 C +ATOM 3041 CZ2 TRP A 762 1.331 21.501 45.470 1.00 21.11 C +ATOM 3042 CZ3 TRP A 762 0.751 23.289 43.948 1.00 20.90 C +ATOM 3043 CH2 TRP A 762 1.691 22.569 44.692 1.00 22.31 C +ATOM 3044 N GLU A 763 -6.395 23.434 44.525 1.00 19.51 N +ATOM 3045 H GLU A 763 -6.599 22.764 45.294 1.00 0.00 H +ATOM 3046 CA GLU A 763 -7.503 24.078 43.810 1.00 21.42 C +ATOM 3047 C GLU A 763 -7.444 25.592 44.023 1.00 21.76 C +ATOM 3048 O GLU A 763 -7.631 26.358 43.067 1.00 23.03 O +ATOM 3049 CB GLU A 763 -8.853 23.488 44.212 1.00 20.56 C +ATOM 3050 CG GLU A 763 -9.050 22.065 43.668 1.00 22.89 C +ATOM 3051 CD GLU A 763 -10.304 21.378 44.160 1.00 28.87 C +ATOM 3052 OE1 GLU A 763 -10.816 21.738 45.227 1.00 28.26 O +ATOM 3053 OE2 GLU A 763 -10.770 20.443 43.478 1.00 32.75 O +ATOM 3054 N LYS A 764 -7.113 26.020 45.239 1.00 22.34 N +ATOM 3055 H LYS A 764 -6.960 25.328 46.000 1.00 0.00 H +ATOM 3056 CA LYS A 764 -6.960 27.454 45.524 1.00 23.08 C +ATOM 3057 C LYS A 764 -5.802 28.075 44.731 1.00 23.37 C +ATOM 3058 O LYS A 764 -5.882 29.213 44.272 1.00 23.13 O +ATOM 3059 CB LYS A 764 -6.751 27.681 47.020 1.00 23.35 C +ATOM 3060 CG LYS A 764 -7.968 27.496 47.894 1.00 27.02 C +ATOM 3061 CD LYS A 764 -7.602 27.567 49.385 1.00 31.21 C +ATOM 3062 CE LYS A 764 -6.600 28.665 49.700 1.00 36.31 C +ATOM 3063 NZ LYS A 764 -6.292 28.680 51.157 1.00 39.07 N +ATOM 3064 HZ1 LYS A 764 -7.166 28.853 51.693 1.00 0.00 H +ATOM 3065 HZ2 LYS A 764 -5.890 27.762 51.434 1.00 0.00 H +ATOM 3066 HZ3 LYS A 764 -5.606 29.435 51.357 1.00 0.00 H +ATOM 3067 N VAL A 765 -4.702 27.343 44.596 1.00 22.60 N +ATOM 3068 H VAL A 765 -4.632 26.427 45.084 1.00 0.00 H +ATOM 3069 CA VAL A 765 -3.589 27.806 43.772 1.00 23.28 C +ATOM 3070 C VAL A 765 -4.053 28.040 42.333 1.00 24.46 C +ATOM 3071 O VAL A 765 -3.726 29.081 41.720 1.00 24.45 O +ATOM 3072 CB VAL A 765 -2.406 26.817 43.820 1.00 22.36 C +ATOM 3073 CG1 VAL A 765 -1.280 27.212 42.846 1.00 24.58 C +ATOM 3074 CG2 VAL A 765 -1.852 26.721 45.248 1.00 21.19 C +ATOM 3075 N ILE A 766 -4.833 27.095 41.810 1.00 24.66 N +ATOM 3076 H ILE A 766 -5.137 26.298 42.405 1.00 0.00 H +ATOM 3077 CA ILE A 766 -5.270 27.157 40.418 1.00 26.70 C +ATOM 3078 C ILE A 766 -6.145 28.386 40.212 1.00 27.65 C +ATOM 3079 O ILE A 766 -6.006 29.082 39.184 1.00 29.29 O +ATOM 3080 CB ILE A 766 -5.970 25.848 39.997 1.00 26.72 C +ATOM 3081 CG1 ILE A 766 -4.903 24.778 39.803 1.00 25.93 C +ATOM 3082 CG2 ILE A 766 -6.763 26.017 38.707 1.00 28.30 C +ATOM 3083 CD1 ILE A 766 -5.452 23.359 39.872 1.00 28.38 C +ATOM 3084 N ARG A 767 -7.010 28.668 41.187 1.00 28.18 N +ATOM 3085 H ARG A 767 -7.059 28.034 42.010 1.00 0.00 H +ATOM 3086 CA ARG A 767 -7.899 29.842 41.144 1.00 28.99 C +ATOM 3087 C ARG A 767 -7.178 31.166 41.465 1.00 29.19 C +ATOM 3088 O ARG A 767 -7.833 32.215 41.534 1.00 30.83 O +ATOM 3089 CB ARG A 767 -9.095 29.671 42.100 1.00 29.26 C +ATOM 3090 CG ARG A 767 -10.103 28.596 41.716 1.00 30.23 C +ATOM 3091 CD ARG A 767 -11.381 28.647 42.572 1.00 32.36 C +ATOM 3092 NE ARG A 767 -11.122 28.661 44.014 1.00 32.06 N +ATOM 3093 HE ARG A 767 -10.922 29.578 44.462 1.00 0.00 H +ATOM 3094 CZ ARG A 767 -11.126 27.575 44.792 1.00 32.32 C +ATOM 3095 NH1 ARG A 767 -11.395 26.381 44.282 1.00 32.11 N +ATOM 3096 1HH1 ARG A 767 -11.605 26.284 43.268 1.00 0.00 H +ATOM 3097 2HH1 ARG A 767 -11.396 25.541 44.896 1.00 0.00 H +ATOM 3098 NH2 ARG A 767 -10.878 27.688 46.085 1.00 31.29 N +ATOM 3099 1HH2 ARG A 767 -10.680 28.622 46.497 1.00 0.00 H +ATOM 3100 2HH2 ARG A 767 -10.881 26.843 46.691 1.00 0.00 H +ATOM 3101 N GLY A 768 -5.859 31.118 41.676 1.00 27.81 N +ATOM 3102 H GLY A 768 -5.377 30.199 41.611 1.00 0.00 H +ATOM 3103 CA GLY A 768 -5.056 32.316 41.998 1.00 27.42 C +ATOM 3104 C GLY A 768 -5.197 32.880 43.404 1.00 27.97 C +ATOM 3105 O GLY A 768 -4.861 34.060 43.648 1.00 26.36 O +ATOM 3106 N GLU A 769 -5.666 32.045 44.329 1.00 27.96 N +ATOM 3107 H GLU A 769 -5.856 31.059 44.059 1.00 0.00 H +ATOM 3108 CA GLU A 769 -5.927 32.457 45.714 1.00 30.78 C +ATOM 3109 C GLU A 769 -4.766 32.216 46.681 1.00 32.25 C +ATOM 3110 O GLU A 769 -4.889 32.524 47.872 1.00 32.26 O +ATOM 3111 CB GLU A 769 -7.176 31.757 46.250 1.00 30.66 C +ATOM 3112 CG GLU A 769 -8.479 32.177 45.586 1.00 33.52 C +ATOM 3113 CD GLU A 769 -9.664 31.306 45.970 1.00 36.99 C +ATOM 3114 OE1 GLU A 769 -9.644 30.696 47.063 1.00 38.90 O +ATOM 3115 OE2 GLU A 769 -10.623 31.232 45.171 1.00 38.64 O +ATOM 3116 N GLU A 770 -3.655 31.675 46.169 1.00 34.95 N +ATOM 3117 H GLU A 770 -3.648 31.449 45.154 1.00 0.00 H +ATOM 3118 CA GLU A 770 -2.438 31.378 46.951 1.00 38.67 C +ATOM 3119 C GLU A 770 -1.951 32.578 47.809 1.00 40.65 C +ATOM 3120 O GLU A 770 -1.935 33.727 47.335 1.00 40.54 O +ATOM 3121 CB GLU A 770 -1.343 30.890 45.979 1.00 38.95 C +ATOM 3122 CG GLU A 770 0.040 30.612 46.566 1.00 42.25 C +ATOM 3123 CD GLU A 770 0.943 29.827 45.606 1.00 44.84 C +ATOM 3124 OE1 GLU A 770 1.266 30.342 44.510 1.00 46.48 O +ATOM 3125 OE2 GLU A 770 1.336 28.691 45.949 1.00 45.79 O +ATOM 3126 N THR A 771 -1.577 32.319 49.068 1.00 42.54 N +ATOM 3127 H THR A 771 -1.748 31.376 49.471 1.00 0.00 H +ATOM 3128 CA THR A 771 -0.923 33.358 49.894 1.00 44.87 C +ATOM 3129 C THR A 771 0.595 33.136 50.063 1.00 46.09 C +ATOM 3130 O THR A 771 1.156 32.168 49.524 1.00 47.05 O +ATOM 3131 CB THR A 771 -1.629 33.618 51.268 1.00 45.06 C +ATOM 3132 OG1 THR A 771 -1.731 32.397 52.015 1.00 46.43 O +ATOM 3133 HG1 THR A 771 -2.179 32.577 52.880 1.00 0.00 H +ATOM 3134 CG2 THR A 771 -3.010 34.255 51.070 1.00 44.38 C +ATOM 3135 N ALA A 772 1.255 34.040 50.794 1.00 47.35 N +ATOM 3136 H ALA A 772 0.712 34.741 51.337 1.00 0.00 H +ATOM 3137 CA ALA A 772 2.721 34.075 50.855 1.00 48.18 C +ATOM 3138 C ALA A 772 3.350 32.743 51.259 1.00 48.87 C +ATOM 3139 O ALA A 772 2.899 32.085 52.206 1.00 48.62 O +ATOM 3140 CB ALA A 772 3.204 35.201 51.764 1.00 48.65 C +ATOM 3141 N THR A 773 4.380 32.359 50.505 1.00 49.46 N +ATOM 3142 H THR A 773 4.701 32.996 49.748 1.00 0.00 H +ATOM 3143 CA THR A 773 5.080 31.091 50.687 1.00 50.04 C +ATOM 3144 C THR A 773 6.579 31.310 50.880 1.00 50.35 C +ATOM 3145 O THR A 773 7.155 32.285 50.373 1.00 50.36 O +ATOM 3146 CB THR A 773 4.852 30.142 49.486 1.00 50.12 C +ATOM 3147 N TRP A 774 7.196 30.399 51.633 1.00 50.33 N +ATOM 3148 H TRP A 774 6.625 29.656 52.085 1.00 0.00 H +ATOM 3149 CA TRP A 774 8.639 30.401 51.849 1.00 50.03 C +ATOM 3150 C TRP A 774 9.198 29.036 51.469 1.00 50.35 C +ATOM 3151 O TRP A 774 8.508 28.023 51.614 1.00 50.03 O +ATOM 3152 CB TRP A 774 8.960 30.777 53.303 1.00 49.79 C +ATOM 3153 CG TRP A 774 8.737 32.244 53.549 1.00 48.70 C +ATOM 3154 CD1 TRP A 774 9.662 33.246 53.417 1.00 48.99 C +ATOM 3155 CD2 TRP A 774 7.504 32.882 53.924 1.00 48.42 C +ATOM 3156 NE1 TRP A 774 9.084 34.464 53.699 1.00 48.79 N +ATOM 3157 HE1 TRP A 774 9.571 35.383 53.677 1.00 0.00 H +ATOM 3158 CE2 TRP A 774 7.763 34.271 54.014 1.00 47.47 C +ATOM 3159 CE3 TRP A 774 6.210 32.415 54.208 1.00 46.56 C +ATOM 3160 CZ2 TRP A 774 6.774 35.200 54.369 1.00 46.90 C +ATOM 3161 CZ3 TRP A 774 5.227 33.341 54.555 1.00 46.33 C +ATOM 3162 CH2 TRP A 774 5.516 34.717 54.632 1.00 46.12 C +ATOM 3163 N ILE A 775 10.427 29.018 50.951 1.00 50.30 N +ATOM 3164 H ILE A 775 10.967 29.906 50.903 1.00 0.00 H +ATOM 3165 CA ILE A 775 11.041 27.783 50.447 1.00 50.63 C +ATOM 3166 C ILE A 775 12.527 27.679 50.796 1.00 50.54 C +ATOM 3167 O ILE A 775 13.150 28.662 51.210 1.00 50.38 O +ATOM 3168 CB ILE A 775 10.851 27.630 48.913 1.00 50.90 C +TER diff --git a/UltraFlow/data/chembl/Q9Y233/Q9Y233_valid_pvalue.smi b/UltraFlow/data/chembl/Q9Y233/Q9Y233_valid_pvalue.smi new file mode 100644 index 0000000000000000000000000000000000000000..727049c1f26b70060b461afa0ae8ac0a57f8844b --- /dev/null +++ b/UltraFlow/data/chembl/Q9Y233/Q9Y233_valid_pvalue.smi @@ -0,0 +1,1867 @@ +4.657577319177793 +5.657577319177793 +5.552841968657781 +5.721246399047171 +5.823908740944319 +5.769551078621725 +6.119186407719208 +6.366531544420413 +7.698970004336018 +6.920818753952375 +6.221848749616355 +5.958607314841775 +6.886056647693163 +6.411168274405791 +6.199282921717614 +6.084600164787729 +7.187086643357144 +6.823908740944318 +6.72124639904717 +6.920818753952375 +6.795880017344074 +7.823908740944318 +7.259637310505756 +6.958607314841775 +7.853871964321761 +7.920818753952375 +6.004364805402449 +6.420216403383189 +6.102372908709557 +5.050609993355087 +6.602059991327962 +6.886056647693163 +7.455931955649724 +5.721246399047171 +5.638272163982407 +5.999999999999999 +6.346787486224656 +5.958607314841775 +6.337242168318426 +6.769551078621726 +5.823908740944319 +6.494850021680093 +6.337242168318426 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+COc1ccc2nnc3c(C)nc(-c4ccccc4Cl)n3c2n1 +COc1ccc2nnc3c(C)nc(-c4ccc(Cl)cc4Cl)n3c2n1 +COc1ccc2nnc3c(C)nc(-c4ccc(F)cc4Cl)n3c2n1 +COc1ccc2nnc3c(C)nc(-c4cc(Cl)ccc4Cl)n3c2n1 +COc1ccc(F)c(-c2nc(C)c3nnc4ccc(OC)nc4n23)c1 +CCOc1ccc(F)c(-c2nc(C)c3nnc4ccc(OC)nc4n23)c1 +COc1ccc2nnc3c(C)nc(-c4cc(OC(C)C)ccc4F)n3c2n1 +COc1ccnc2c1nnc1c(C)nc(-c3cnccc3C)n12 +COc1ccnc2c1nnc1c(C)nc(-c3ccncc3C)n12 +COc1ccnc2c1nnc1c(C)nc(-c3cccnc3C)n12 +COc1cccc2c1nnc1c(C)nc(-c3ccccc3C)n12 +COc1cccc2c1nnc1c(C)nc(-c3ccccc3Cl)n12 +COc1cc(OC)c2nnc3c(C)nc(-c4ccccc4Cl)n3c2c1 +COc1cc(OC)c2nnc3c(C)nc(-c4ccccc4C)n3c2c1 +COc1cc(OC)c2nnc3c(C)nc(-c4ccccc4C(F)(F)F)n3c2c1 +COc1cc(OC)c2nnc3c(C)nc(-c4cccnc4C)n3c2c1 +COc1cc(OC)c2nnc3c(C)nc(-c4cnccc4C)n3c2c1 +COc1cc(OC)c2nnc3c(C)nc(-c4ccncc4C)n3c2c1 +COc1cc(N2CCOCC2)cc2c1nnc1c(C)nc(-c3ccccc3C)n12 +COc1cc(N2CCOCC2)cc2c1nnc1c(C)nc(-c3ccccc3Cl)n12 +COc1cc(N2CCOCC2)cc2c1nnc1c(C)nc(-c3ccncc3C)n12 +COc1ccccc1-c1nc(C)c2nnc3c(OC)cc(F)cc3n12 +COc1cccc(-c2nc(C)c3nnc4c(OC)cc(F)cc4n23)c1 +COc1cc(F)cc2c1nnc1c(C)nc(-c3cccc(F)c3C)n12 +COc1cc(F)cc2c1nnc1c(C)nc(-c3cnccc3C)n12 +COc1cc(F)cc2c1nnc1c(C)nc(-c3ccncc3C)n12 +COc1cc(F)cc2c1nnc1c(C)nc(-c3cccnc3C)n12 +COc1cc(F)cc2c1nnc1c(C)nc(-c3c(C)nn(C)c3C)n12 +COc1cc(F)cc2c1nnc1c(C)nc(-c3sccc3C)n12 +COc1cc(F)cc2c1nnc1c(C)nc(-c3sc(C)nc3C)n12 +COc1cc(C(F)(F)F)cc2c1nnc1c(C)nc(-c3ccncc3C)n12 +COc1cc(C(F)(F)F)cc2c1nnc1c(C)nc(-c3cnccc3C)n12 +COc1cc(C(F)(F)F)cc2c1nnc1c(C)nc(-c3cccc(F)c3C)n12 +COc1cc(OC(F)F)cc2c1nnc1c(C)nc(-c3ccncc3C)n12 +COc1cc(F)c2nnc3c(C)nc(-c4ccccc4OC)n3c2c1 +COc1cc(F)c2nnc3c(C)nc(-c4sccc4C)n3c2c1 +CCN(CC(F)F)c1ncc(-c2cnnc3cc(OC)c(OC)cc23)cc1C +COc1cc2nncc(-c3cnc(N[C@@H](C)Cc4ccccn4)c(C)c3)c2cc1OC +Cc1nc(C)c(-c2ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc2)nc1C(N)=O +CNC(=O)c1[nH]nnc1C(=O)Nc1ccn2cc(-c3ccccc3)nc2n1 +CCN(C)C(=O)c1cnn(C)c1C(=O)Nc1ccn2cc(-c3ccccc3)nc2n1 +O=C(Nc1ccn2cc(-c3ccccc3)nc2n1)c1nc(C2CC2)ccc1Nc1cncnc1 +CN(C)C(=O)c1cnn(C)c1C(=O)Nc1ccn2cc(-c3ccccc3)nc2c1 +O=c1ccn(-c2ccc3ncccc3c2)nc1-c1ccnn1-c1cccc(Cl)c1 +O=c1ccn(-c2cncc(OC(F)F)c2)nc1-c1ccnn1-c1ccccc1F +O=c1ccn(-c2ccncc2)nc1-c1ccnn1-c1ccnc2ccccc12 +CC(=O)N(C)c1cccc(-n2ccc(=O)c(-c3ccnn3-c3ccccc3F)n2)c1 +O=c1ccn(-c2ccc(OCC(F)(F)F)cc2)nc1-c1ccnn1-c1ccnc2ccccc12 +O=c1ccn(-c2cccc(OC(F)(F)F)c2)nc1-c1ccnn1-c1ccccc1 +Cc1nc2ccccc2nc1OCc1nc(OC2CCOCC2)cc(N2CCCC2)n1 +Cc1nc2ccccc2nc1OCc1cc(OC2CCOCC2)nc(N2CCCC2)n1 +Cc1nc2ccc(C(F)(F)F)cc2nc1/C=C/c1nc(N[C@@H]2CCS(=O)(=O)C2)cc(N2CCCC2)n1 +Cc1nc2ccccc2nc1/C=C/c1nc(OC2CCOCC2)cc(N2CCCC2)n1 +Cc1nc2ccccc2nc1CCc1nc(C(=O)NC[C@@H]2CCCO2)cc(N2CCCC2)n1 +COc1ccc(-c2cc(N3CCn4ccnc4C3)nc(/C=C/c3nc(N(C)C)c4ccccc4n3)n2)cc1OC +Cc1ncc(C)n2nc(CCc3nc(-c4ccco4)nn3C)nc12 +Cc1ccc(C)n2nc(CCc3nc(-c4ccsc4)nn3C)nc12 +Cc1ccc(C)n2nc(CCc3nc(-c4ccccc4)nn3C)nc12 +COc1ccc(C2CC(=O)N(Cc3ccc(-c4ccno4)cc3)C2)c2c1oc1ccccc12 +COc1ccc(C2CC(=O)N(Cc3ccc(-c4cccnc4)cc3F)C2)c2c1oc1ccccc12 +COC(=O)c1ccc(CN2CC(c3ccc(OC)c4oc5ccccc5c34)CC2=O)c(F)c1 +CC(=O)N1CCCC(c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)C1 +CN1CC(c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1=O +O=C(O)C1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1 +CC(O)(C1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1)C(F)(F)F +CC(C)(O)C1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1 +CC(O)C1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1 +COCC1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1 +OCC1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4o3)cc2)CC1 +Cn1c(Nc2ccc(Oc3nccnc3N3CCC(CO)CC3)cc2)nc2ccccc21 +OCC1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4[nH]3)cc2)CC1 +OCC1CCN(c2nnccc2Oc2ccc(Nc3nc4ccccc4[nH]3)cc2)CC1 +OCC1CCN(c2ncncc2Oc2ccc(Nc3nc4ccccc4[nH]3)cc2)CC1 +OCC1CCN(c2cnccc2Oc2ccc(Nc3nc4ccccc4[nH]3)cc2)CC1 +OCC1CCN(c2ncccc2Oc2ccc(Nc3nc4ccccc4[nH]3)cc2)CC1 +OCC1CCN(c2ccccc2Oc2ccc(Nc3nc4ccccc4[nH]3)cc2)CC1 +OCC1CCN(c2cccnc2Oc2ccc(Nc3nc4ccccc4[nH]3)cc2)CC1 +Cc1nc(-c2cnn(C)c2-c2ccc(C(F)(F)F)cc2)c2c(N3CC(F)C3)ncnn12 +CN(C(=O)c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc2ncsc2c1 +CN(C(=O)c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc2ncoc2c1 +CN(C(=O)c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc2nccn2c1 +CN(C(=O)c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccncc1 +CN(C(=O)c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc2ncnn2c1 +CN(C(=O)c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccn2ncnc2c1 +CN(C(=O)c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccccc1 +CN(C(=O)c1ccc2ncsc2c1)c1ccc(OCc2nc3ccccc3n2C)cc1 +CN(C(=O)c1ccc2ncsc2c1)c1ccc(OCc2nc3ccccc3o2)cc1 +Cc1cccc(COc2ccc(N(C)C(=O)c3ccc4ncsc4c3)cc2)n1 +CN(C(=O)c1ccncc1)c1ccc(OCc2cn3ccccc3n2)cc1 +CN(C(=O)c1cc(-c2cccnc2)n[nH]1)c1ccc(OCc2ccc3ccccc3n2)cc1 +CN(C(=O)c1cc(-c2ccncc2)n[nH]1)c1ccc(OCc2ccc3ccccc3n2)cc1 +CN(C(=O)c1cnc(-c2cccnc2)s1)c1ccc(OCc2ccc3ccccc3n2)cc1 +CN(C(=O)c1cnc(-c2ccncc2)s1)c1ccc(OCc2ccc3ccccc3n2)cc1 +CN(C(=O)c1ccc(-n2ccnc2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1 +CN(C(=O)c1ccccc1)c1ccc(OCc2ccc3ccccc3n2)cc1 +CCCCN(C(=O)c1ccncc1)c1ccc(OCc2ccc3ccccc3n2)cc1 +CCN(C(=O)c1ccncc1)c1ccc(OCc2ccc3ccccc3n2)cc1 +CCCc1nc(C)c2c(C)nc3ccc(OC)nc3n12 +OCCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1 +C[C@@H](c1ccc2ncccc2c1)c1nnc2ccc(-c3cnn(C)c3)nn12 +C[C@@H](c1ccc2ncccc2c1)c1nnc2ccc(-c3cccc(C#N)c3)nn12 +C[C@@H](c1ccc2ncccc2c1)c1nnc2ccc(-c3ccc(F)c(F)c3)nn12 +C[C@](O)(C1CCN(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1)C(F)(F)F +CC(C)(O)C1CCN(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1 +CN1CCN(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1=O +O=C(c1ccc(Oc2nccnc2N2CCC(O)CC2)cc1)c1nc2ccccc2[nH]1 +COC1CCN(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1 +CN1CCN(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1 +O=C(c1ccc(Oc2nccnc2N2CCCOCC2)cc1)c1nc2ccccc2[nH]1 +O=C(c1ccc(Oc2nccnc2N2CCCCC2)cc1)c1nc2ccccc2[nH]1 +Cn1c(C(=O)c2ccc(Oc3nccnc3N3CCOCC3)cc2)nc2ccccc21 +O=C(c1ccc(Oc2nccnc2N2CCOCC2)cc1)c1nc2ccccc2s1 +c1ccc(Nc2ccc(Oc3nccnc3N3CCOCC3)cc2)nc1 +c1ccc2sc(Nc3ccc(Oc4nccnc4N4CCOCC4)cc3)nc2c1 +c1ccc2[nH]c(Nc3ccc(Oc4nccnc4N4CCOCC4)cc3)nc2c1 +c1ccc(Oc2ccc(Nc3nc4ccccc4[nH]3)cc2)nc1 +CNc1cc(-c2cccnc2Oc2ccc(Nc3nc4ccc(F)c(F)c4[nH]3)cc2)ccn1 +c1ccc2nc(COc3ccc4c(c3)sc3nnc(-c5ccncc5)n34)ccc2c1 +Cc1nc2sc3cc(OCc4ccc5ccccc5n4)ccc3n2c1-c1ccncc1 +CC(=O)N1CCC(c2nc(C)c3sc4cc(OCc5ccc6ccccc6n5)ccc4n23)CC1 +CC(=O)N1CC(c2nc(C)c3sc4cc(OCc5ccc6ccccc6n5)ccc4n23)C1 +Cc1nc(C2CNC2)n2c1sc1cc(OCc3ccc4ccccc4n3)ccc12 +Cc1nc([C@@]23COC[C@@H]2C3)n2c1sc1cc(OCc3ccc4ccccc4n3)ccc12 +Cc1nc([C@]23COC[C@H]2C3)n2c1sc1cc(OCc3ccc4ccccc4n3)ccc12 +Cc1nc(C2CCOC2)n2c1sc1cc(OCc3ccc4ccccc4n3)ccc12 +Cc1nc(C2CCOCC2)n2c1sc1cc(OCc3ccc4ccccc4n3)ccc12 +Cc1nc(C)c(-c2nc(C)c3sc4cc(OCc5ccc6ccccc6n5)ccc4n23)s1 +Cc1nc(-c2ccnnc2)n2c1sc1cc(OCc3ccc4ccccc4n3)ccc12 +Cc1cc(-c2nc(C)c3sc4cc(OCc5ccc6ccccc6n5)ccc4n23)ccn1 +Cc1nc(-c2ccncc2)n2c1sc1cc(OCc3ccc4ccccc4n3)ccc12 +COc1cccc2nc(C)c3nnc(-c4ccccc4Cl)n3c12 +Cc1nc2ccncc2n2c(-c3ccccc3Cl)nnc12 +Cc1nc2ccccc2n2c(-c3ccccc3Cl)nnc12 +COc1cccc2ccc(CNc3ccc(-c4c(-c5ccncc5)cnn4C)cc3)nc12 +COc1ccc2ccc(CNc3ccc(-c4c(-c5ccncc5)cnn4C)cc3)nc2c1 +COc1ccc2nc(CNc3ccc(-c4c(-c5ccncc5)cnn4C)cc3)ccc2c1 +COc1cc(CNc2ccc(-c3c(-c4ccncc4)cnn3C)cc2)nc2ccccc12 +COc1cccc2ccc(CSc3ccc(-c4c(-c5ccncc5)cnn4C)cc3)nc12 +COc1ccc2ccc(CSc3ccc(-c4c(-c5ccncc5)cnn4C)cc3)nc2c1 +COc1ccc2nc(CSc3ccc(-c4c(-c5ccncc5)cnn4C)cc3)ccc2c1 +COc1cc(CSc2ccc(-c3c(-c4ccncc4)cnn3C)cc2)nc2ccccc12 +COc1cccc2ccc(COc3ccc(-c4c(-c5ccncc5)cnn4C)cc3)nc12 +COc1ccc2ccc(COc3ccc(-c4c(-c5ccncc5)cnn4C)cc3)nc2c1 +COc1ccc2nc(COc3ccc(-c4c(-c5ccncc5)cnn4C)cc3)ccc2c1 +COc1cccc2nc(COc3ccc(-c4c(-c5ccncc5)cnn4C)cc3)ccc12 +COc1cc(COc2ccc(-c3c(-c4ccncc4)cnn3C)cc2)nc2ccccc12 +COc1cc2ccccc2nc1COc1ccc(-c2c(-c3ccncc3)cnn2C)cc1 +COc1cccc2ccc(CNc3ccc(-c4nn(C)cc4-c4ccncc4)cc3)nc12 +COc1ccc2ccc(CNc3ccc(-c4nn(C)cc4-c4ccncc4)cc3)nc2c1 +COc1ccc2nc(CNc3ccc(-c4nn(C)cc4-c4ccncc4)cc3)ccc2c1 +COc1cc(CNc2ccc(-c3nn(C)cc3-c3ccncc3)cc2)nc2ccccc12 +COc1cccc2ccc(CSc3ccc(-c4nn(C)cc4-c4ccncc4)cc3)nc12 +COc1ccc2ccc(CSc3ccc(-c4nn(C)cc4-c4ccncc4)cc3)nc2c1 +COc1ccc2nc(CSc3ccc(-c4nn(C)cc4-c4ccncc4)cc3)ccc2c1 +COc1cc(CSc2ccc(-c3nn(C)cc3-c3ccncc3)cc2)nc2ccccc12 +COc1cccc2ccc(COc3ccc(-c4nn(C)cc4-c4ccncc4)cc3)nc12 +COc1ccc2ccc(COc3ccc(-c4nn(C)cc4-c4ccncc4)cc3)nc2c1 +COc1ccc2nc(COc3ccc(-c4nn(C)cc4-c4ccncc4)cc3)ccc2c1 +COc1cccc2nc(COc3ccc(-c4nn(C)cc4-c4ccncc4)cc3)ccc12 +COc1cc2ccccc2nc1COc1ccc(-c2nn(C)cc2-c2ccncc2)cc1 +COc1cc(COc2ccc(-c3nn(C)cc3-c3ccncc3)cc2)nc2ccccc12 +Cn1cc(CCOc2nccnc2-c2cncnc2)c2nc3ccccc3cc21 +Cn1c2ccccc2c2cc(CCOc3nccnc3-c3ccc(F)cc3)cnc21 +Cn1c2ccccc2c2cc(CCOc3nccnc3-c3ccc(Cl)cc3)cnc21 +Cn1c2ccccc2c2cc(CCOc3nccnc3-c3ccncc3)cnc21 +Cn1c2ccccc2c2cc(CCOc3nccnc3-c3cncnc3)cnc21 +Cn1c2ccccc2c2cc(CCOc3ncccc3-c3ccc(F)cc3)cnc21 +Cn1c2ccccc2c2cc(CCOc3ncccc3-c3ccc(Cl)cc3)cnc21 +Cn1c2ccccc2c2cc(CCOc3ncccc3-c3ccncc3)cnc21 +Cn1c2ccccc2c2cc(CCOc3ncccc3-c3cncnc3)cnc21 +Cn1c2ccccc2c2cc(CCCOc3ncccc3-c3cccnc3F)cnc21 +Cn1c2ccccc2c2cc(CCCOc3ncccc3-c3cncnc3)cnc21 +Cn1c2ccccc2c2cc(C3(COc4ncccc4-c4cncnc4)CC3)cnc21 +FC(F)n1c2ccccc2c2cc(CCOc3ncccc3-c3cncnc3)cnc21 +COc1nc2cccnc2n1-c1ccc(C(=O)c2nc3ccccc3[nH]2)cc1 +COc1nc2cccnc2n1-c1ccc(Nc2nc3ccccc3[nH]2)cc1 +COc1nc2cccnc2n1-c1ccc(Nc2nc3ccccc3s2)cc1 +COc1nc2cccnc2n1-c1ccc(Nc2ccc3ccccc3n2)cc1 +COc1nc2cccnc2n1-c1ccc(Nc2ccc(Cl)cn2)cc1 +COc1nc2cccnc2n1-c1ccc(Nc2ccc(C)cn2)cc1 +Nc1cccnc1Nc1ccc(Nc2nc3ccccc3s2)cc1 +c1ccc2sc(Nc3ccc(-n4cnc5cccnc54)cc3)nc2c1 +Cc1nc2cccnc2n1-c1ccc(Nc2nc3ccccc3s2)cc1 +Cc1ccc(Nc2ccc(-n3c(C)nc4cccnc43)cc2)nc1 +CCc1nc2cccnc2n1-c1ccc(Nc2nc3ccccc3s2)cc1 +CCc1nc2cccnc2n1-c1ccc(Nc2ccc(C)cn2)cc1 +CCCc1nc2cccnc2n1-c1ccc(Nc2nc3ccccc3s2)cc1 +CCCc1nc2cccnc2n1-c1ccc(Nc2ccc(C)cn2)cc1 +COc1nc2cccnc2n1C1CCC(Nc2nc3ccccc3s2)CC1 +COc1nc2cccnc2n1C1CC(Nc2nc3ccccc3s2)C1 +COc1nc2cccnc2n1[C@H]1C[C@@H](Nc2nc3ccccc3s2)C1 +COc1nc2cccnc2n1[C@H]1C[C@H](Nc2nc3ccccc3s2)C1 +OCC1CCN(c2nccnc2OC2CN(c3nc4ccccc4s3)C2)CC1 +OCC1CCN(c2nccnc2OC2CN(c3cnc4ccccc4n3)C2)CC1 +OCC1CCN(c2nccnc2OC2CN(c3ncc4ccccc4n3)C2)CC1 +OCC1CCN(c2nccnc2O[C@@H]2CCN(c3ccc4ccccc4n3)C2)CC1 +OCC1CCN(c2nccnc2O[C@H]2CCN(c3ccc4ccccc4n3)C2)CC1 +OCC1CCN(c2cccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1 +OCCC1CCN(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1 +OC1CCN(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1 +OC1CN(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)C1 +OCC1CCN(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)C1 +COCC1CCN(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1 +c1ccc2nc(N3CC(Oc4nccnc4N4CCCCC4)C3)ccc2c1 +CC1CCN(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1 +c1ccc2nc(N3CC(Oc4nccnc4N4CCOCC4)C3)ccc2c1 +CN(C)C1CCN(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1 +N#CC1CCN(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1 +NC(=O)C1CCN(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1 +OCc1ccc(-c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)cc1 +OCc1cccc(-c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)c1 +c1ccc(-c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)cc1 +Cc1ccc(-c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)cc1 +CNC(=O)c1ccc(-c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)cc1 +COC(=O)c1ccc(-c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)cc1 +N#Cc1ccc(-c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)cc1 +c1ccc(-c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)nc1 +c1cncc(-c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)c1 +c1ccc2nc(N3CC(Oc4nccnc4-c4ccncc4)C3)ccc2c1 +c1ccc2nc(N3CC(Oc4nccnc4-c4cncnc4)C3)ccc2c1 +Cc1ncccc1-c1nccnc1OC1CN(c2ccc3ccccc3n2)C1 +Cc1ccc(-c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)cn1 +Cc1cc(-c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)ccn1 +c1ccc2nc(N3CC(Oc4nccnc4-c4cccc5ncccc45)C3)ccc2c1 +c1ccc2ncc(-c3nccnc3OC3CN(c4ccc5ccccc5n4)C3)cc2c1 +c1ccc2nc(N3CC(Oc4nccnc4-c4ccc5scnc5c4)C3)ccc2c1 +COC(=O)N1CCC(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1 +CS(=O)(=O)N1CCC(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1 +CC(=O)N1CCC(c2nc3ccccc3nc2OC2CN(c3ccc4ccccc4n3)C2)CC1 +Cn1cc(C2CCC(Oc3nccnc3-c3cncnc3)CC2)c2ncccc21 +Cn1cc(C2=CCC(Oc3nccnc3-c3cncnc3)CC2)c2ncccc21 +Cn1cc(-c2ccc(Oc3ncccc3-c3ccncc3)cc2)c2ncc(Cl)cc21 +Cc1cnc2c(-c3ccc(Oc4ncccc4-c4ccncc4)cc3)cn(C)c2c1 +Cn1cc(-c2ccc(Oc3ncccc3-c3ccncc3)cc2)c2ncccc21 +Cn1cc(-c2ccc(Oc3nccnc3-c3ccncc3)cc2)c2ncc(Cl)cc21 +Cn1cc(-c2ccc(Oc3nccnc3-c3ccncc3)cc2)c2ncccc21 +Cn1cc(-c2ccc(Oc3nccc(-c4cncnc4)n3)cc2)c2nc3ccccc3cc21 +Cn1cc(-c2ccc(Oc3nccnc3-c3cncnc3)cc2)c2nc3ccccc3cc21 +Cn1cc(-c2ccc(Oc3nccnc3-c3ccncc3)cc2)c2nc3ccccc3cc21 +COc1ccc(-c2nccnc2Oc2ccc(-c3cn(C)c4cc5ccccc5nc34)cc2)cc1 +Cn1cc(-c2ccc(Oc3nccnc3-c3ccc(F)cc3)cc2)c2nc3ccccc3cc21 +Cn1cc(-c2cccc(Oc3nccnc3-c3cncnc3)c2)c2nc3ccccc3cc21 +Cn1cc(-c2cccc(Oc3nccc(N4CCOCC4)n3)c2)c2nc3ccccc3cc21 +Cn1cc(-c2cccc(Oc3nccc(-c4cncnc4)n3)c2)c2nc3ccccc3cc21 +COc1ccc(-c2ccnc(Oc3cccc(-c4cn(C)c5cc6ccccc6nc45)c3)n2)cc1 +Cn1cc(-c2cccc(Oc3nccc(-c4ccc(F)cc4)n3)c2)c2nc3ccccc3cc21 +Cn1cc(-c2cccc(Oc3nccc(-c4cn[nH]c4)n3)c2)c2nc3ccccc3cc21 +CC(=O)N1CCC(c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1 +CC(=O)N1CCC(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1 +CC(=O)N1CCN(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1 +O=C(c1ccc(Oc2ncccc2C2CCOCC2)cc1)c1nc2ccccc2[nH]1 +O=C(c1ccc(Oc2nccnc2C2CCOCC2)cc1)c1nc2ccccc2[nH]1 +O=C(c1ccc(Oc2nccnc2N2CCOCC2)cc1)c1nc2ccccc2[nH]1 +Cc1cc2c3cccnc3cc(CCc3nc(-c4ccccc4)cn3C)n2n1 +Cc1cc2c3cccnc3cc(CCc3nc4ccccc4n3C)n2n1 +CCOC(=O)c1cc2c3cccnc3cc(CCc3nc(-c4ccccc4)cn3C)n2n1 +CCOC(=O)c1cc2c3cccnc3cc(CCc3nc4ccccc4n3C)n2n1 +Cn1cc(-c2ccccc2)nc1CCc1cc2ncccc2c2cc(C(F)(F)F)nn12 +COCc1cc2c3cccnc3cc(CCc3nc(-c4ccccc4)cn3C)n2n1 +Cc1cc2c3ccncc3cc(CCc3nc(-c4ccccc4)cn3C)n2n1 +Cc1cc2c3cnccc3cc(CCc3nc(-c4ccccc4)cn3C)n2n1 +Cc1cc2c3cnccc3cc(CCc3nc4ccccc4n3C)n2n1 +Cc1cc2c3ccccc3cc(CCc3nc(-c4ccccc4)cn3C)n2n1 +Cc1cc2c3ccccc3cc(CCc3nc4ccccc4n3C)n2n1 +Cc1cc2c3ccccc3nc(CCc3nc(-c4ccccc4)cn3C)n2n1 +COc1ccc(NC(=O)[C@@H](C)Nc2nc3c(cnn3-c3ccccc3Cl)c(=O)[nH]2)cc1 +COc1ccc(NC(=O)[C@@H](C)Nc2nc3c(cnn3C3CCCC3)c(=O)[nH]2)cc1 +COc1ccc(NC(=O)[C@H](C)Nc2nc3c(cnn3C3CCCC3)c(=O)[nH]2)cc1 +Cn1c(C(=O)c2ccc(Oc3ncccc3-c3cccnc3)cc2)nc2ccccc21 +COc1ccc(-c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4n3C)cc2)cc1 +Cn1c(C(=O)c2ccc(Oc3ncccc3-c3ccccc3)cc2)nc2ccccc21 +COc1cc2c(-c3cnc(N4CCC(O)(c5ccc(F)nc5)CC4)c(C)c3)cnnc2cc1OCCCF +COc1cc2c(-c3cnc(N4CCC(O)(c5ccc(F)nc5)CC4)c(C)c3)cnnc2cc1OCc1ccc2ccccc2n1 +COc1cc2nncc(-c3cnc(N4CCC(O)(c5cccnc5)CC4)c(Cl)c3)c2cc1OC +COc1cc2c(-c3cnc(N4CCC(O)(c5ccc(F)nc5)CC4)c(C)c3)cnnc2cc1OCc1ccccc1 +COc1cc2nncc(-c3cnc(N4CCC(O)(c5ccc(Cl)nc5)CC4)c(C)c3)c2cc1OC +COc1cc2nncc(-c3cnc(N4CCC(O)(c5ccc(F)nc5)CC4)c(C)c3)c2cc1OC +COc1cc2nncc(-c3cnc(N4CCC(O)(c5cccnc5)CC4)c(C)c3)c2cc1OC +COc1cc2c(-c3ccc(N4CCC(O)(c5cccnc5)CC4)nc3)cnnc2cc1O +COc1cc2c(-c3ccc(N4CCC(C)(O)CC4)nc3)cnnc2cc1O +COc1cc2c(-c3ccc(N4CCC(O)(c5cccnc5)CC4)nc3)cnnc2cc1OCc1ccccc1 +COc1cc2nncc(-c3ccc(N4CCC(O)(c5cccnc5)CC4)nc3)c2cc1OC +COc1cc2c(-c3ccc(N4CCC(C)(O)CC4)nc3)cnnc2cc1OCc1ccccc1 +COc1cc2nncc(-c3ccc(N4CCC(C)(O)CC4)nc3)c2cc1OC +Cc1nc2ccccc2nc1-c1cc2nc(N3CC[C@@H](F)C3)cc(N([11CH3])C3CCOCC3)n2n1 +CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCCCCCO)ccc3OCC)nc12 +CN(C(=O)c1csc(-c2cccnc2)n1)c1ccc(OCB2C=Cc3ccccc3N2)cc1 +CN(C(=O)c1cc(-c2ccccn2)[nH]n1)c1ccc(OCB2C=Cc3ccccc3N2)cc1 +CN(C(=O)c1cc(-c2ccccc2)n[nH]1)c1ccc(OCB2C=Cc3ccccc3N2)cc1 +CN(C(=O)c1csc(-c2cccnc2)n1)c1ccc(OCc2ccc3ccccc3n2)cc1 +CN(C(=O)c1cc(-c2ccccn2)n[nH]1)c1ccc(OCc2ccc3ccccc3n2)cc1 +CN(C(=O)c1cc(-c2ccccc2)n[nH]1)c1ccc(OCc2ccc3ccccc3n2)cc1 +CN(C(=O)c1ccc2ncsc2c1)c1ccc(OCc2ccc3ccccc3n2)cc1 +CN(C(=O)c1ccncc1)c1ccc(OCc2ccc3ccccc3n2)cc1 +COc1cc2ncnc(N3CC(O)CC(c4ccccc4)C3)c2cc1OC +COc1cc2cnnc(N3CC(O)CC(c4ccccc4)C3)c2cc1OC +COc1cc2nncc(N3CC(O)CC(c4ccccc4)C3)c2cc1OC +COc1ccc2c([C@H]3CCc4ccc(Cl)cc43)nccc2c1OC +Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(CF)c4ccccc4n3)cc2)n1 +Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(F)c4ccccc4n3)cc2)n1 +Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(CCCF)c4ccccc4n3)cc2)n1 +Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(OCCF)c4ccccc4n3)cc2)n1 +Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(COCCF)c4ccccc4n3)cc2)n1 +Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(OCCOCCF)c4ccccc4n3)cc2)n1 +Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(OCCOCCOCCF)c4ccccc4n3)cc2)n1 +Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(OCCOCCOCCOCCF)c4ccccc4n3)cc2)n1 +Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(NCCF)c4ccccc4n3)cc2)n1 +Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(-n4cc(CCF)nn4)c4ccccc4n3)cc2)n1 +Cn1cc(-c2ccncc2)c(-c2ccc(OCc3nc4ccccc4cc3OCCF)cc2)n1 +Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4cc(F)ccc4n3)cc2)n1 +Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4cc(OCCF)ccc4n3)cc2)n1 +Cn1ncc(-c2ccncc2)c1-c1ccc(OCc2cc(OCCF)c3ccccc3n2)cc1 +Cn1ncc(-c2ccncc2)c1-c1ccc(OCc2cc(COCCF)c3ccccc3n2)cc1 +Cn1ncc(-c2ccncc2)c1-c1ccc(OCc2cc(OCCOCCF)c3ccccc3n2)cc1 +Cn1ncc(-c2ccncc2)c1-c1ccc(OCc2cc(OCCOCCOCCF)c3ccccc3n2)cc1 +Cn1ncc(-c2ccncc2)c1-c1ccc(OCc2cc(OCCOCCOCCOCCF)c3ccccc3n2)cc1 +Cn1ncc(-c2ccncc2)c1-c1ccc(OCc2cc(NCCF)c3ccccc3n2)cc1 +Cn1ncc(-c2ccncc2)c1-c1ccc(OCc2cc(-n3cc(CCF)nn3)c3ccccc3n2)cc1 +Cn1ncc(-c2ccncc2)c1-c1ccc(OCc2ccc3cc(F)ccc3n2)cc1 +Nc1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)c(-c2ccccc2)n1 +Nc1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)c(-c2ccc(F)cc2)n1 +Nc1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)c(-c2ccc(Cl)cc2)n1 +Fc1ccc(-c2nc(F)ccc2-c2ccc(OCc3ccc4ccccc4n3)cc2)cc1 +OCc1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)c(-c2ccc(F)cc2)n1 +Oc1cnc(-c2ccc(F)cc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)c1 +Fc1ccc(-c2ncc(F)cc2-c2ccc(OCc3ccc4ccccc4n3)cc2)cc1 +O=c1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)c(-c2ccccc2)[nH]1 +O=c1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)c(-c2ccc(F)cc2)[nH]1 +O=c1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)c(-c2ccc(Cl)cc2)[nH]1 +O=c1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)c(-c2ccccc2F)[nH]1 +O=c1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)c(-c2cccc(F)c2)[nH]1 +O=c1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)c(-c2ccc(F)cc2F)[nH]1 +Cc1ccccc1-c1[nH]c(=O)ccc1-c1ccc(OCc2ccc3ccccc3n2)cc1 +Cc1ccc(-c2[nH]c(=O)ccc2-c2ccc(OCc3ccc4ccccc4n3)cc2)cc1 +O=c1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)c(-c2ccc(C(F)(F)F)cc2)[nH]1 +COc1ccc(-c2[nH]c(=O)ccc2-c2ccc(OCc3ccc4ccccc4n3)cc2)cc1 +O=c1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)c(-c2cccnc2)[nH]1 +O=c1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)c(-c2ccncc2)[nH]1 +O=c1ccc(-c2ccc(OCc3ccc4ncccc4n3)cc2)c(-c2ccccc2)[nH]1 +O=c1ccc(-c2ccc(OCc3ccc4ncccc4n3)cc2)c(-c2ccc(F)cc2)[nH]1 +O=c1ccc(-c2ccc(OCc3ccccn3)cc2)c(-c2ccc(Cl)cc2)[nH]1 +O=c1ccc(-c2ccc(OCc3nc4ccccc4s3)cc2)c(-c2ccc(F)cc2)[nH]1 +O=c1ccc(-c2ccc(OCc3ccc4[nH]ccc4n3)cc2)c(-c2ccccc2)[nH]1 +O=c1ccc(-c2ccc(OCc3ccc4[nH]ccc4n3)cc2)c(-c2ccc(F)cc2)[nH]1 +O=c1ccc(-c2ccc(OCc3ccc4[nH]ccc4n3)cc2)c(-c2ccc(Cl)cc2)[nH]1 +O=c1ccc(-c2ccc(OCc3ccc4[nH]ccc4n3)cc2)c(-c2ccncc2)[nH]1 +Cn1ccc2nc(COc3ccc(-c4ccc(=O)[nH]c4-c4ccc(F)cc4)cc3)ccc21 +Cn1ccc2nc(COc3ccc(-c4ccc(=O)[nH]c4-c4ccc(Cl)cc4)cc3)ccc21 +Cn1ccc2nc(COc3ccc(-c4ccc(=O)[nH]c4-c4ccncc4)cc3)ccc21 +Cn1c(-c2ccc(F)cc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)ccc1=O +O=c1ccc(-c2ccccc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)[nH]1 +O=c1ccc(-c2ccc(F)cc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)[nH]1 +O=c1ccc(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)[nH]1 +O=c1ccc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)[nH]1 +Cc1nc([C@H]2CCOC2)c2c(N3CCc4ncccc4C3)ncnn12 +Cc1nc([C@@H]2CCOC2)c2c(N3CCc4cnn(C)c4C3)ncnn12 +Cc1nc([C@@H]2CCOC2)c2c(N3CCc4nn(C5CC5)cc4C3)ncnn12 +Cc1cn2nccc2nc1-c1cc2nc(N3CCCC3)cc(NCC(C)(C)O)n2n1 +Cc1ncc2c(n1)CCN(c1ncnn3c(C)nc(-c4ccccc4F)c13)C2 +CNC(=O)c1ccc(-c2nccnc2C2CN(c3ccc4ccccc4n3)C2)cc1F +Cc1nc(C)c2c(n1)CCN(c1ncnn3c(C)nc(-c4ccccc4F)c13)C2 +Cc1cc2c(cn1)CN(c1ncnn3c(C)nc([C@@H]4CCOC4)c13)CC2 +Cc1nc(C)c2c(n1)CCN(c1ncnn3c(C)nc([C@@H]4CCOC4)c13)C2 +Cc1nc2c(nc1-c1cc3nc(N4CCCC4)cc(NCC(C)(C)O)n3n1)CCCO2 +CNC(=O)c1ccc(-c2nccnc2C2CCN(c3ccc4ccccc4n3)CC2)cc1F +Cc1nc(-c2ccccc2F)c2c(N3CCc4cnn(C5CC5)c4C3)ncnn12 +Cc1nc(-c2ccccc2F)c2c(N3CCc4cc(C5CC5)ncc4C3)ncnn12 +Cc1nc(-c2ccccc2F)c2c(N3CCc4c(c(C(F)(F)F)nn4C)C3)ncnn12 +Cc1nc(C)c(-c2cc3nc(N4CCCC4)cc(NCC(C)(C)O)n3n2)nc1CC(C)C +COc1cnc2c(c1)CN(c1ncnn3c(C)nc([C@@H]4CCOC4)c13)CC2 +Cc1nc2ccncc2nc1-c1cc2nc(N3CCCC3)cc(NC3CCOCC3)n2n1 +Cc1nc([C@@H]2CCOC2)c2c(N3CCc4cnn(C5CC5)c4C3)ncnn12 +Cc1nc2cnccc2nc1-c1cc2nc(N3CCCC3)cc(NC3CCOCC3)n2n1 +Cc1nc(-c2ccccc2F)c2c(N3CCc4nc(C5CC5)ncc4C3)ncnn12 +Cc1nc([C@@H]2CCOC2)c2c(N3Cc4c(cnn4C)C(C)C3)ncnn12 +Cc1nc([C@@H]2CCOC2)c2c(N3CCc4cccnc4C3)ncnn12 +Cc1nc([C@@H]2CCOC2)c2c(N3CCc4nn(C)c(C5CC5)c4C3)ncnn12 +CCn1ncc2c1CN(c1ncnn3c(C)nc([C@@H]4CCOC4)c13)CC2 +COc1cc2c(cn1)CN(c1ncnn3c(C)nc(-c4ccccc4F)c13)CC2 +Cc1nc([C@H]2CCOC2)c2c(N3CCc4c(c(C(C)C)nn4C)C3)ncnn12 +Cc1nc([C@H]2CCOC2)c2c(N3CCn4ncc(C(F)(F)F)c4C3)ncnn12 +Cc1nc(C2CCOCC2)c2c(N3CCc4ncccc4C3)ncnn12 +CNc1ccc2c(n1)CCN(c1ncnn3c(C)nc([C@@H]4CCOC4)c13)C2 +Cc1nc([C@H]2CCCO2)c2c(N3CCc4cnn(C)c4C3)ncnn12 +CCc1nc(C)nc2c1CN(c1ncnn3c(C)nc([C@@H]4CCOC4)c13)CC2 +CNC(=O)c1ccc(-c2nccnc2C2CCN(c3ccc4ccc(F)cc4n3)CC2)cc1F +COc1ccc2c(n1)CN(c1ncnn3c(C)nc([C@@H]4CCOC4)c13)CC2 +Cc1nc(-c2ccccc2F)c2c(N3CCc4ccc(C5CC5)nc4C3)ncnn12 +Cc1nc(C)c(C2CC2)nc1-c1cc2nc(N3CCCC3)cc(NCC(C)(C)O)n2n1 +Cc1nc2c(c(=O)n1C)CN(c1ncnn3c(C)nc([C@@H]4CCOC4)c13)CC2 +CCOc1nc(C)nc2c1CN(c1ncnn3c(C)nc([C@@H]4CCOC4)c13)CC2 +CCn1ncc2c1CN(c1ncnn3c(C)nc(-c4ccccc4F)c13)CC2 +Cc1ccc2c(n1)CCN(c1ncnn3c(C)nc([C@@H]4CCOC4)c13)C2 +CNC(=O)c1ccc(-c2nccnc2C2CN(c3ncc4ccc(F)cc4n3)C2)cc1F +Cc1nc(-c2ccccc2F)c2c(N3CCc4nc(C5CC5)n(C)c(=O)c4C3)ncnn12 +CCc1nc(C)nc2c1CN(c1ncnn3c(C)nc(-c4ccccc4F)c13)CC2 +NC(=O)c1ccc(-c2nccnc2C2CN(c3ccc4ccccc4n3)C2)cc1F +Cc1nc([C@@H]2CCOC2)c2c(N3CCc4noc(C5CC5)c4C3)ncnn12 +Cc1nc([C@@H]2CCOC2)c2c(N3Cc4c(cnn4C)[C@H](C)C3)ncnn12 +COc1cc2c(cn1)CN(c1ncnn3c(C)nc([C@@H]4CCOC4)c13)CC2 +CNC(=O)c1ccc(-c2nccnc2C2CN(c3ccc4ncc(Cl)cc4n3)C2)cc1F +Cc1nc([C@@H]2CCOC2)c2c(N3CCc4c(c(C(C)C)nn4C)C3)ncnn12 +CNC(=O)c1ccc(-c2nccnc2C2CCN(c3ccc4cc(F)ccc4n3)CC2)cc1F +Cc1ncc2c(n1)CCN(c1ncnn3c(C)nc([C@@H]4CCOC4)c13)C2 +CNC(=O)c1ccc(-c2nccnc2C2CCN(c3ccc4cccc(F)c4n3)CC2)cc1F +COc1ccc2c(c1)CCN(c1ncnn3c(C)nc([C@@H]4CCOC4)c13)C2 +CNC(=O)c1ccc(-c2nccnc2C2CN(c3ncc4cc(F)ccc4n3)C2)cc1F +COc1ccc2c(c1OCCF)CN(c1ncnn3c(C)nc([C@@H]4CCOC4)c13)CC2 +Cc1nc(-c2ccccc2F)c2c(N3CCc4ccc(C(F)(F)F)nc4C3)ncnn12 +CCc1nc(C2CC2)nc2c1CN(c1ncnn3c(C)nc([C@@H]4CCOC4)c13)CC2 +Cc1nc([C@@H]2CCOC2)c2c(N3CCc4ccc(C5CC5)nc4C3)ncnn12 +CNC(=O)c1ccc(-c2nccnc2C2CN(c3ccc4ccc(F)cc4n3)C2)cc1F +Cc1nc([C@@H]2CCOC2)c2c(N3CCc4cnn(CC(C)C)c4C3)ncnn12 +COc1ccc2c(n1)CN(c1ncnn3c(C)nc([C@H]4CCOC4)c13)CC2 +CCc1c2c(nn1C)CCN(c1ncnn3c(C)nc([C@@H]4CCOC4)c13)C2 +Cc1nc2ccc(F)cc2nc1-c1cc2nc(N3CC[C@H](F)C3)cc(N[C@H]3CC[C@@](C)(O)CC3)n2n1 +Cc1nc([C@@H]2CCOC2)c2c(N3CCc4cnn(CC(F)(F)F)c4C3)ncnn12 +Cc1nc2c(nc1-c1cc3nc(N4CCCC4)cc(NC4CCOCC4)n3n1)CCCO2 +Cc1nc([C@@H]2CCOC2)c2c(N3CCc4nc(C5CC5)n(C)c(=O)c4C3)ncnn12 +CNC(=O)c1ccc(-c2nccnc2C2CN(c3ncc4ccc(Cl)cc4n3)C2)cc1F +Cc1cc2c(cn1)CN(c1ncnn3c(C)nc(-c4ccccc4F)c13)CC2 +Cc1nc([C@@H]2CCOC2)c2c(N3CCc4cnn(CC5CCC5)c4C3)ncnn12 +COc1nccc2c1CN(c1ncnn3c(C)nc([C@@H]4CCOC4)c13)CC2 +Cc1nc([C@@H]2CCOC2)c2c(N3CCc4ncccc4C3)ncnn12 +Cc1nc([C@@H]2CCOC2)c2c(N3CCc4cc(C5CC5)ncc4C3)ncnn12 +COc1ccc2c(n1)CCN(c1ncnn3c(C)nc([C@@H]4CCOC4)c13)C2 +Cc1nc(-c2ccccc2F)c2c(N3CCc4cnn(CC5CCC5)c4C3)ncnn12 +Cc1ccc2c(n1)CN(c1ncnn3c(C)nc([C@@H]4CCOC4)c13)CC2 +CCCc1cnc(C)c(-c2cc3nc(N4CCCC4)cc(N(C)C4CCOCC4)n3n2)n1 +Cc1nc([C@@H]2CCOC2)c2c(N3CCc4ccc(C(F)(F)F)nc4C3)ncnn12 +Cc1nc(C2CC2)nc2c1CN(c1ncnn3c(C)nc(-c4ccccc4F)c13)CC2 +Cc1nc(C2CCOCC2)c2c(N3CCc4c(c(C(C)C)nn4C)C3)ncnn12 +Cc1nc([C@@H]2CCOC2)c2c(N3CCc4nc(C5CC5)oc4C3)ncnn12 +CNC(=O)c1ccc(-c2nccnc2C2CN(c3ccc4cc(F)ccc4n3)C2)cc1F +CNC(=O)c1ccc(-c2nccnc2C2CCN(c3ccc4ccc(Cl)cc4n3)CC2)cc1F +CNC(=O)c1ccc(-c2nccnc2C2CN(c3ncc4cc(F)c(Cl)cc4n3)C2)cc1F +Cc1nc2c(s1)CN(c1ncnn3c(C)nc([C@H]4CCOC4)c13)CC2 +Cc1nc2c(nc1-c1cc3nc(N4CCCC4)cc(N[C@H]4CC[C@](C)(O)CC4)n3n1)CCCO2 +Cc1nc(C)c(C2CC2)nc1-c1cc2nc(N3CCCC3)cc(NC3CCOCC3)n2n1 +COc1nc(C2CC2)nc2c1CN(c1ncnn3c(C)nc(-c4ccccc4F)c13)CC2 +CCOc1nc(C2CC2)nc2c1CN(c1ncnn3c(C)nc([C@@H]4CCOC4)c13)CC2 +Cc1nc2c(c(C(F)(F)F)n1)CN(c1ncnn3c(C)nc([C@@H]4CCOC4)c13)CC2 +CNC(=O)c1ccc(-c2nccnc2C2CN(c3ncc4ccccc4n3)C2)cc1F +CNC(=O)c1cccc(-c2nccnc2C2CN(c3ccc4ccccc4n3)C2)c1 +Cc1nc(-c2ccccc2F)c2c(N3CCc4nc(C5CC5)nc(C(F)(F)F)c4C3)ncnn12 +CO[C@H]1CC[C@H](Nc2cc(N3CCCC3)nc3cc(-c4nc5c(nc4C)OCCC5)nn23)CC1 +Cc1nc(-c2ccccc2F)c2c(N3CCc4cnn(C(C)C)c4C3)ncnn12 +COc1cnc2c(c1)CN(c1ncnn3c(C)nc(-c4ccccc4F)c13)CC2 +Cc1nc([C@@H]2CCOC2)c2c(N3CCc4cnn(C(C)C)c4C3)ncnn12 +CCc1nn(C)c2c1CN(c1ncnn3c(C)nc([C@@H]4CCOC4)c13)CC2 +Cc1nc([C@@H]2CCOC2)c2c(N3CCc4c(c(C5CC5)nn4C)C3)ncnn12 +N#Cc1cccc(C(=O)Nc2ncc(-c3nc4ccccc4n3CCN)s2)c1 +Cn1c(-c2cnc(NC(=O)c3cccc(C#N)c3)s2)nc2ccccc21 +N#Cc1cccc(C(=O)Nc2ncc(-c3nc4ccccc4[nH]3)s2)c1 +Cc1c(Cl)cccc1C(=O)Nc1ncc(-c2nc3ccccc3n2C)s1 +Cc1c(Cl)cccc1C(=O)Nc1cc(-c2nc3ccccc3[nH]2)[nH]n1 +Cc1cccc(C(=O)Nc2cc(-c3nc4ccccc4[nH]3)[nH]n2)c1Cl +Cc1nocc1C(=O)Nc1cc(-c2nc3ccccc3[nH]2)[nH]n1 +Cc1cc(-c2ccco2)[nH]n1 +Cc1csc(-c2ccccn2)n1 +COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCCCCOc1ccc(-c2nnn[nH]2)cc1 +Clc1cccn2nc(CSc3nc(-c4ccccc4)cn3CCN3CCOCC3)nc12 +Cc1cccn2nc(CCc3nc(-c4ccccc4)cn3CCN3CCOCC3)nc12 +Cc1cccc2nc(CCc3nc(-c4ccccc4)cn3CCN3CCN(C)C3=O)nn12 +Cc1cccc2nc(CCc3nc(-c4ccccc4)cn3CCCC3CCCNC3)nn12 +Cc1cccc2nc(CCc3nc(-c4ccccc4)cn3CCN(C(C)C)C(C)C)nn12 +Cc1cccc2nc(CCc3nc(-c4ccccc4)cn3CCC3CCCCN3)nn12 +Cc1cc(C)n2nc(CCc3nc(-c4ccccc4)cn3CCN3CCN(C)C3=O)nc2n1 +CCCn1cc(-c2ccccc2)nc1CCc1nc2nc(C)cc(C)n2n1 +Cc1cc(C)n2nc(CCc3nc(-c4ccccc4)cn3CC(C)O)nc2n1 +Cc1cc(C)n2nc(CCc3nc(-c4ccccc4)cn3C[C@@H](C)O)nc2n1 +Cc1cc(C)n2nc(CCc3nc(-c4ccccc4)cn3CC(C)(C)O)nc2n1 +Cc1cc(C)n2nc(CCc3nc(-c4ccc(F)cc4F)cn3C)nc2n1 +COc1ccccc1-c1cn(C)c(CCc2nc3nc(C)cc(C)n3n2)n1 +CCc1cnc(C)n2nc(CCc3nc(-c4ccccc4)cn3C)nc12 +Cc1ccc(Nc2cncnc2)c(C(=O)Nc2ccn(-c3ccccc3)n2)n1 +Cc1ccc(Nc2cncnc2)c(C(=O)Nc2ccn(-c3ccccn3)n2)n1 +Cc1ccc(Nc2cncnc2)c(C(=O)Nc2ccn(-c3ccncc3)n2)n1 +O=C(Nc1ccn(-c2ccc(F)cc2)n1)c1nc(C2CC2)ccc1Nc1cncnc1 +O=C(Nc1ccn(-c2ccncc2)n1)c1nc(C2CC2)ccc1Nc1cncnc1 +Cn1nc(-c2ccccn2)cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 +O=C(Nc1cc(-c2ccccc2)nn1CCO)c1nc(C2CC2)ccc1Nc1cncnc1 +O=C(Nc1cc(-c2ccccn2)nn1CCO)c1nc(C2CC2)ccc1Nc1cncnc1 +COCc1ccc(Nc2cncnc2)c(C(=O)Nc2cc(-c3ccccn3)nn2CCO)n1 +CN(C)CCn1nc(-c2ccccn2)cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 +COCc1ncc(Nc2cncnc2)c(C(=O)Nc2cc(-c3ccccn3)nn2C)n1 +O=C(Nc1cc(-c2ccccn2)nn1C1CCCCC1)c1nc(C2CC2)ccc1Nc1cncnc1 +CCOC(=O)Cn1nc(-c2ccccn2)cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 +O=C(Nc1cc(-c2ccccn2)nn1CCN1CCOCC1)c1nc(C2CC2)ccc1Nc1cncnc1 +O=C(Nc1cc(-c2ccccn2)nn1CCc1ccccc1)c1nc(C2CC2)ccc1Nc1cncnc1 +CC(C)(C)n1nc(-c2ccccn2)cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 +CCc1ccc(Nc2cncnc2)c(C(=O)Nc2cc(-c3ccccn3)nn2C)n1 +O=C(Nc1cc(-c2ccccn2)nn1C1CCOCC1)c1nc(C2CC2)ccc1Nc1cncnc1 +Cn1nc(-c2ccccn2)cc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1 +O=C(Nc1cc(-c2ccccn2)nn1CC(F)(F)F)c1nc(C2CC2)ccc1Nc1cncnc1 +CCCn1nc(-c2ccccn2)cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 +O=C(Nc1cc(-c2cccc(Cl)n2)nn1CCO)c1nc(C2CC2)ccc1Nc1cncnc1 +O=C(Nc1cc(-c2ccc(Cl)cn2)nn1CCO)c1nc(C2CC2)ccc1Nc1cncnc1 +CC(C)n1nc(-c2ccccn2)cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 +CC(C)Cn1nc(-c2ccccn2)cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 +O=C(Nc1cc(-c2ccccn2)nn1Cc1ccccc1)c1nc(C2CC2)ccc1Nc1cncnc1 +CCn1nc(-c2ccccn2)cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 +O=C(Nc1cc(-c2ccccn2)nn1CC1CCCC1)c1nc(C2CC2)ccc1Nc1cncnc1 +O=C(Nc1cc(-c2ccccn2)nn1CC1CCCCC1)c1nc(C2CC2)ccc1Nc1cncnc1 +N#CCCn1nc(-c2ccccn2)cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 +CCc1ccc(Nc2cncnc2)c(C(=O)Nc2cc(-c3ccccn3)nn2CCO)n1 +Cc1cnc(Nc2cncnc2)c(C(=O)Nc2cc(-c3ccccn3)nn2C)n1 +Cc1cnc(Nc2cncnc2)c(C(=O)Nc2cc(-c3ccccn3)nn2CCO)n1 +Cn1cncc1Cn1nc(-c2ccccn2)cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 +Cn1nc(-c2ccc(Cl)cn2)cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 +Cn1nc(-c2cccc(Cl)n2)cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 +CN(C)CCn1nc(NC(=O)c2nc(C3CC3)ccc2Nc2cncnc2)cc1-c1ccccn1 +CN1CCC(n2nc(-c3ccccn3)cc2NC(=O)c2nc(C3CC3)ccc2Nc2cncnc2)CC1 +COc1ccc(-c2nnc(NC(=O)c3nc(C4CC4)ccc3Nc3cncnc3)s2)cc1 +O=C(Nc1nnc(-c2ccc(F)cc2)s1)c1nc(C2CC2)ccc1Nc1cncnc1 +O=C(Nc1cc(-c2ccccc2)no1)c1nc(C2CC2)ccc1Nc1cncnc1 +O=C(Nc1cc(-c2ccccc2)on1)c1nc(C2CC2)ccc1Nc1cncnc1 +O=C(Nc1nnc(-c2ccccc2)s1)c1nc(C2CC2)ccc1Nc1cncnc1 +O=C(Nc1nnc(-c2cnccn2)s1)c1nc(C2CC2)ccc1Nc1cncnc1 +O=C(Nc1ccc(-c2ccccn2)s1)c1nc(C2CC2)ccc1Nc1cncnc1 +O=C(Nc1cc(-c2ccccn2)no1)c1nc(C2CC2)ccc1Nc1cncnc1 +O=C(Nc1cn(-c2ccccn2)cn1)c1nc(C2CC2)ccc1Nc1cncnc1 +CC(C)c1ncc(Nc2cncnc2)c(C(=O)Nc2cc(-c3ccccn3)nn2C)n1 +Cn1nc(-c2ccccn2)cc1NC(=O)c1nc(C2CC2)ncc1Nc1cncnc1 +Cn1nc(-c2ccccn2)cc1NC(=O)c1nc(C(C)(C)C)ncc1Nc1cncnc1 +O=C(Nc1cc(-c2ccc(Cl)cc2)no1)c1nc(C2CC2)ccc1Nc1cncnc1 +O=C(Nc1cc(-c2ccc(Br)cc2)no1)c1nc(C2CC2)ccc1Nc1cncnc1 +O=C(Nc1cc(-c2ccc(F)cc2)no1)c1nc(C2CC2)ccc1Nc1cncnc1 +COCc1ccc(Nc2cncnc2)c(C(=O)Nc2cc(-c3ccccn3)nn2C)n1 +Cn1nc(-c2ccccn2)cc1NC(=O)c1nc(C2CCCCC2)ncc1Nc1cncnc1 +CC(C)Cc1ncc(Nc2cncnc2)c(C(=O)Nc2cc(-c3ccccn3)nn2C)n1 +O=C(Nc1cnc(-c2ccccn2)s1)c1nc(C2CC2)ccc1Nc1cncnc1 +Cn1nc(NC(=O)c2nc(C3CC3)ccc2Nc2cncnc2)cc1-c1ccccn1 +O=C(Nc1nnc(-c2ccccn2)o1)c1nc(C2CC2)ccc1Nc1cncnc1 +O=C(Nc1cnn(-c2ccccn2)c1)c1nc(C2CC2)ccc1Nc1cncnc1 +O=C(Nc1cn(-c2ccccn2)cn1)c1nc(C2CC2)cnc1Nc1cncnc1 +COc1cc2ncnc(N3CCSC(c4ccccc4)C3)c2cc1OC +COc1cccc(C2CN(c3ncnc4cc(OC)c(OC)cc34)CCN2)c1 +COc1cc2ncnc(N3CCOC(c4ccc(C)cc4)C3)c2cc1OC +COc1cccc([C@@H]2CN(c3ncnc4cc(OC)c(OC)cc34)CCN2)c1 +COc1cccc([C@H]2CN(c3ncnc4cc(OC)c(OC)cc34)CCN2)c1 +COc1cc2ncnc(N3CCN[C@@H](c4ccccc4)C3)c2cc1OC +COc1cc2ncnc(N3CCNC(c4cc(OC)c(OC)c(OC)c4)C3)c2cc1OC +COc1cc2ncnc(N3CCNC(c4ccccc4OC)C3)c2cc1OC +COc1cc2ncnc(N3CCOC(c4ccc(F)cc4)C3)c2cc1OC +COc1cc2ncnc(N3CCOC(c4ccc(Cl)cc4)C3)c2cc1OC +COc1cc2ncnc(N3CCOC(c4ccc(C(F)(F)F)cc4)C3)c2cc1OC +COc1cc2ncnc(N3CCOC(c4ccccc4Cl)C3)c2cc1OC +COc1cc2ncnc(N3CCNC(c4ccc(N(C)C)cc4)C3)c2cc1OC +COc1cc2ncnc(N3CCNC(c4ccc5c(c4)OCO5)C3)c2cc1OC +Cc1cccn2nc(CCc3nc(-c4cccnc4)cn3C)nc12 +Cc1cnc(C)n2nc(CCc3nc(-c4nccs4)cn3C)nc12 +CN(C)C(=O)c1nn(C)cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 +CNC(=O)c1nn(C)cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 +Cn1cc(NC(=O)c2nc(C3CC3)ccc2Nc2cncnc2)c(C(N)=O)n1 +COCCn1cc(NC(=O)c2nc(C3CC3)ccc2Nc2cncnc2)c(C(=O)N(C)C)n1 +CNC(=O)c1nn(C)cc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1 +COCCn1ncc(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)c1C(=O)N(C)C +CN(C)C(=O)c1nn(CC(F)(F)F)cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 +CNC(=O)c1nn(CC(F)(F)F)cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 +CNC(=O)c1nn(CCC(F)(F)F)cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 +CNC(=O)c1c(NC(=O)c2nc(C3CC3)ccc2Nc2cncnc2)cnn1CCC(F)(F)F +CNC(=O)c1c(NC(=O)c2nc(C3CC3)ccc2Nc2cncnc2)cnn1CCOC +CNC(=O)c1nn(CC2CC2)cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 +CNC(=O)c1c(NC(=O)c2nc(C3CC3)ccc2Nc2cncnc2)cnn1CC1CC1 +Cn1cc(NC(=O)c2nc(C3CC3)ccc2Nc2cncnc2)c(C(=O)N2CCOCC2)n1 +CN(C(=O)c1nn(C)cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1)C1CC1 +Cn1cc(NC(=O)c2nc(C3CC3)ccc2Nc2cncnc2)c(C(=O)N2CCCCC2)n1 +CN(C(=O)c1nn(C)cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1)C1CCCCC1 +CNC(=O)c1nn(CCOC)cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 +CN(C(=O)c1nn(C)cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1)C1CCCC1 +CC(C)N(C)C(=O)c1nn(C)cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 +Cn1cc(NC(=O)c2nc(C3CC3)ccc2Nc2cncnc2)c(C(=O)N2CCCC2)n1 +O=C(Nc1cnccc1C(=O)N1CCCC1)c1nc(C2CC2)ccc1Nc1cncnc1 +CN(C)C(=O)c1ccncc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 +CNC(=O)c1ccncc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 +CNC(=O)c1nn(-c2ccccc2)cc1NC(=O)c1nc(COC)ccc1Nc1cncnc1 +CNC(=O)c1c(NC(=O)c2nc(COC)ccc2Nc2cncnc2)cnn1CCOC +CC1CCCN1C(=O)c1nn(C)cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 +Cn1cc(NC(=O)c2nc(C3CC3)ccc2Nc2cncnc2)c(C(=O)NC2CCCCC2)n1 +CNC(=O)c1ccccc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 +Cn1cc(NC(=O)c2nc(C3CC3)ccc2Nc2cncnc2)c(C(=O)N2CCC2)n1 +Cn1cc(NC(=O)c2nc(C3CC3)ccc2Nc2cncnc2)c(C(=O)NC2CC2)n1 +Cn1cc(NC(=O)c2nc(C3CC3)ccc2Nc2cncnc2)c(C(=O)N2CCC(C)(C)C2)n1 +Cn1cc(NC(=O)c2nc(C3CC3)ccc2Nc2cncnc2)c(C(=O)NC2CCC2)n1 +Cn1cc(NC(=O)c2nc(C3CC3)ccc2Nc2cncnc2)c(C(=O)NC2CCCC2)n1 +CC1CCC(C)N1C(=O)c1nn(C)cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 +Cn1cc(NC(=O)c2nc(C3CC3)ccc2Nc2cncnc2)c(C(=O)N2CCC(F)(F)C2)n1 +CN(C)C1CCN(C(=O)c2nn(C)cc2NC(=O)c2nc(C3CC3)ccc2Nc2cncnc2)C1 +CN(CCCO)C(=O)c1nn(C)cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 +Cn1cc(NC(=O)c2nc(C3CC3)ccc2Nc2cncnc2)c(C(=O)NCCO)n1 +CN(CCO)C(=O)c1nn(C)cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 +COCC(C)NC(=O)c1nn(C)cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 +Cn1cc(NC(=O)c2nc(C3CC3)ccc2Nc2cncnc2)c(C(=O)NCC(O)CO)n1 +Cn1cc(NC(=O)c2nc(C3CC3)ccc2Nc2cncnc2)c(C(=O)NCC(C)(C)O)n1 +Cn1cc(NC(=O)c2nc(C3CC3)ccc2Nc2cncnc2)c(C(=O)N2CCC(O)C2)n1 +CC(CO)NC(=O)c1nn(C)cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 +CN(CC(O)CO)C(=O)c1nn(C)cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 +Cn1cc(NC(=O)c2nc(C3CC3)ccc2Nc2cncnc2)c(C(=O)N2CCNC(=O)C2)n1 +COC1CCN(C(=O)c2nn(C)cc2NC(=O)c2nc(C3CC3)ccc2Nc2cncnc2)C1 +Cn1cc(NC(=O)c2nc(C3CC3)ccc2Nc2cncnc2)c(C(=O)N2CCCC2CO)n1 +Cn1cc(NC(=O)c2nc(C3CC3)ccc2Nc2cncnc2)c(C(=O)N2CC(O)C2)n1 +Cn1cc(NC(=O)c2nc(C3CC3)ccc2Nc2cncnc2)c(C(=O)N2CC3(COC3)C2)n1 +Cn1cc(NC(=O)c2nc(C3CC3)ccc2Nc2cncnc2)c(C(=O)N2CCCC2(C)C)n1 +CN(C)C1CCN(C(=O)c2ccncc2NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)C1 +CNC(=O)c1nnsc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 +CC1CCCN1C(=O)c1ccncc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 +O=C(Nc1cnccc1C(=O)N1CCC(F)(F)C1)c1nc(C2CC2)ccc1Nc1cncnc1 +O=C(NC1CC1)c1ccncc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 +O=C(NC1CCC1)c1ccncc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 +CC1CCC(C)N1C(=O)c1ccncc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 +O=C1CN(C(=O)c2ccncc2NC(=O)c2nc(C3CC3)ccc2Nc2cncnc2)CCN1 +O=C(NC1CCCC1)c1ccncc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 +COC1CCN(C(=O)c2ccncc2NC(=O)c2nc(C3CC3)ccc2Nc2cncnc2)C1 +CC1(C)CCN(C(=O)c2ccncc2NC(=O)c2nc(C3CC3)ccc2Nc2cncnc2)C1 +CNC(=O)c1nc(-c2ccccc2)sc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 +CNC(=O)c1nc(-c2ccccn2)sc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 +O=C(NCCO)c1ccncc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 +O=C(NCC(O)CO)c1ccncc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 +CC(C)(O)CNC(=O)c1ccncc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 +CN(CCCO)C(=O)c1ccncc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 +COCC(C)NC(=O)c1ccncc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 +CN(CCO)C(=O)c1ccncc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 +CN(C)C(=O)c1nn(-c2ccccn2)cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 +CNC(=O)c1nn(C)cc1NC(=O)c1nc(C(C)C)ncc1Nc1cncnc1 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+COCc1ccc(C(C)=O)c2sc(C(=O)Nc3cc(CN4CC[C@H](O)C4)c4ccccc4n3)c(C)c12 +COCc1ccc(C(C)=O)c2sc(C(=O)Nc3ccc4c(COP(=O)(O)O)cccc4n3)c(C)c12 +CCO[C@H](C(=O)c1ccc(-c2cc(OC)c(Cl)c(OC)c2)o1)c1ccc(-c2nnc(C)s2)cc1 +CCO[C@@H](C(=O)c1ccc(-c2cc(OC)c(Cl)c(OC)c2)o1)c1ccc(-c2nnc(C)s2)cc1 +Cc1cc([C@@H]2CN(C(=O)c3ccc(F)c(Br)c3)CC(F)(F)C2)n2ncnc2n1 +O=c1n(Cc2ccc(Cl)cc2)c2sc3c(c2c2ncnn12)CCCC3 +O=C(C1CC1)N1CCc2c(sc3c2c2ncnn2c(=O)n3Cc2ccc(Cl)cc2)C1 +COc1ccc(Cn2c(=O)n3ncnc3c3c4c(sc32)CN(C(=O)C2CC2(F)F)CC4)cc1 +COc1ccc(Cn2c(=O)n3ncnc3c3c4c(sc32)CN(CC2CCOCC2)CC4)cc1 +COc1ccc(Cn2c(=O)n3ncnc3c3c4c(sc32)CN(CC2CCOCC2)CC4)c(F)c1 +COc1ccc(Cn2c(=O)n3ncnc3c3c4c(sc32)CN(CC2CCOCC2)CC4(F)F)cc1 +COc1ccc2c(N[C@@H](C)Cc3cc(C)[nH]n3)ncnc2c1OC +Cc1cc(C)n2c(Br)c(CSc3nc4ccccc4[nH]3)nc2n1 +Cc1ncc(C)n2nc(-c3ccn4cc(-c5ccccc5)nc4c3)nc12 +Cc1cccc(C#Cc2ccc(-c3nn(C)cc3-c3cn[nH]c3)cc2)n1 +Cn1cc(-c2ccncc2)c(-c2ccc(C#Cc3nccs3)cc2)n1.O=C(O)C(F)(F)F +CC(=O)c1ccc(C(C)=O)c2sc(C(=O)Nc3cc(C(C)(C)O)c4ccccc4n3)cc12 +Cn1ncc(C(=O)N2CCOCC2)c1C(=O)Nc1ccn2cc(-c3ccccc3)nc2c1 +N#Cc1ccc(Oc2ccc3c(c2)COB3O)cc1 \ No newline at end of file diff --git a/UltraFlow/data/chembl/Q9Y233/visualize_dir/total_vs.sdf b/UltraFlow/data/chembl/Q9Y233/visualize_dir/total_vs.sdf new file mode 100644 index 0000000000000000000000000000000000000000..5247cdc9f71213193d53ed0c8ad9596146a3b566 --- /dev/null +++ b/UltraFlow/data/chembl/Q9Y233/visualize_dir/total_vs.sdf @@ -0,0 +1,125505 @@ + + OpenBabel12012218223D + + 20 22 0 0 0 0 0 0 0 0999 V2000 + 7.1259 6.7890 42.9115 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.4237 8.0619 43.3411 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0429 8.7566 42.0599 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0550 9.8427 42.3812 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6067 10.5330 41.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5954 9.9767 40.0896 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0886 10.7047 38.9920 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6497 12.0109 39.2100 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7802 12.5864 40.3850 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1203 11.8293 41.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9698 12.3997 42.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3440 11.8715 44.0358 N 0 0 0 0 0 4 0 0 0 0 0 0 + 3.9922 12.4417 45.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2017 12.0792 46.5140 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5614 12.9571 47.2938 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1486 13.9064 46.5009 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4238 13.6108 45.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1557 14.3464 44.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6672 15.4821 44.0836 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5071 13.6606 42.9084 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 13 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 19 2 0 0 0 0 + 18 17 1 0 0 0 0 + 20 11 1 0 0 0 0 + 20 18 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 34 0 0 1 0 0 0 0 0999 V2000 + 5.0363 17.3899 40.5537 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0106 16.8946 40.7705 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9079 15.4507 40.7490 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1281 14.6654 41.9249 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1530 15.0454 42.9832 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1252 13.2125 41.7377 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7780 12.6982 40.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9503 11.4662 40.6401 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5164 11.1301 41.7562 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3653 9.4387 42.2249 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5626 12.1126 42.4308 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8463 11.7890 43.6112 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7581 12.0955 44.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1640 11.3767 45.4037 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2023 11.7946 46.5530 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3357 12.9116 47.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0284 13.0117 48.1205 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9142 13.9309 46.4137 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0319 13.4357 45.0964 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1983 13.4557 39.7069 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6641 13.1024 38.5840 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1156 14.4542 38.0503 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.2208 14.5222 37.5111 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.2327 14.7689 36.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7829 13.8716 35.4054 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1740 14.4355 33.6839 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.6548 15.9282 33.5306 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.1149 16.2288 34.1581 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.9415 15.3579 35.1634 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3267 15.5590 38.9391 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2481 14.9674 39.7073 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 0 0 0 0 + 6 11 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 9 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 19 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 16 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 31 1 0 0 0 0 + 20 7 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 1 0 0 0 + 22 21 1 0 0 0 0 + 22 30 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 2 0 0 0 0 + 27 26 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 24 1 0 0 0 0 + 31 30 1 1 0 0 0 + 31 3 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 26 28 0 0 1 0 0 0 0 0999 V2000 + 4.4288 11.3829 36.5828 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1726 12.2260 37.3916 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1780 12.1072 38.8069 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5982 10.9724 39.3095 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9127 10.9166 40.5273 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4080 11.8639 41.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6896 11.6246 42.7843 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3660 10.6948 43.4774 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9365 11.1504 44.9229 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.8565 10.8138 46.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7042 11.2790 47.3443 N 0 0 0 0 0 1 0 0 0 0 0 0 + 5.2742 10.1680 46.5322 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6188 11.9384 44.8257 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.4181 12.9990 45.8191 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2011 13.7767 45.9907 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4285 12.3431 43.5767 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8536 12.9199 40.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3466 13.9570 41.3643 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7838 15.0282 40.7789 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7008 14.9446 39.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7303 15.5216 38.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6844 16.9666 39.0913 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6814 15.9233 37.7161 F 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2867 15.4642 38.6580 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0321 14.1083 38.8344 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6928 13.0651 39.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 26 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 16 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 1 0 0 0 + 10 12 2 0 0 0 0 + 10 11 1 0 0 0 0 + 13 9 1 0 0 0 0 + 13 14 1 6 0 0 0 + 14 15 2 0 0 0 0 + 16 13 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 6 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 24 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 20 1 0 0 0 0 + 23 21 1 0 0 0 0 + 25 20 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 17 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 39 43 0 0 1 0 0 0 0 0999 V2000 + 2.5984 18.8573 43.3794 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.8401 18.3726 41.9304 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0581 17.0011 42.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8739 16.1582 43.3639 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3186 14.8747 43.4740 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7675 14.2327 42.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2643 12.8954 42.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4154 12.1530 43.4677 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8811 11.0202 42.9959 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0046 10.0454 43.8965 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4119 10.2061 44.8033 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0992 9.2428 43.7470 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1392 10.0270 43.4539 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.4176 9.5637 43.4493 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.0569 7.9886 43.1343 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5213 8.1994 41.9566 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8253 9.0850 41.1586 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5915 6.8151 41.3388 C 0 0 1 0 0 3 0 0 0 0 0 0 + 8.7088 7.0085 39.8844 C 0 0 0 0 0 2 0 0 0 0 0 0 + 9.2844 5.9487 39.5758 C 0 0 0 0 0 3 0 0 0 0 0 0 + 9.6422 4.8846 40.8302 C 0 0 0 0 0 3 0 0 0 0 0 0 + 9.4483 5.0603 42.1089 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.6989 5.7861 42.2933 N 0 0 0 0 0 2 0 0 0 0 0 0 + 7.2121 7.1462 43.8488 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0966 7.9824 44.3980 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1816 11.1446 41.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7556 10.3243 40.6074 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0249 9.5340 39.9982 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7290 12.2757 41.2609 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5677 14.8840 41.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4565 14.1754 39.8079 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8649 14.7542 38.6836 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8605 16.1315 38.6773 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6449 16.9553 37.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2785 16.9489 36.5772 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9788 16.2435 36.6231 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8781 18.3348 37.4047 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1524 16.9428 39.7608 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2849 16.2925 40.9643 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 12 10 1 0 0 0 0 + 12 25 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 24 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 16 1 1 0 0 0 + 18 23 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 25 1 0 0 0 0 + 26 9 2 0 0 0 0 + 27 26 1 0 0 0 0 + 28 27 2 0 0 0 0 + 29 26 1 0 0 0 0 + 29 7 1 0 0 0 0 + 30 6 2 0 0 0 0 + 31 30 1 0 0 0 0 + 32 31 1 0 0 0 0 + 33 32 1 0 0 0 0 + 33 38 2 0 0 0 0 + 34 37 1 0 0 0 0 + 34 33 1 0 0 0 0 + 35 34 1 0 0 0 0 + 36 34 1 0 0 0 0 + 38 39 1 0 0 0 0 + 39 30 1 0 0 0 0 + 39 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 39 43 0 0 1 0 0 0 0 0999 V2000 + 3.1568 15.7715 45.8001 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.0835 16.2072 44.4048 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4228 15.0481 43.8598 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9238 13.9686 44.5605 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3808 12.8561 43.8645 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3091 12.7445 42.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8599 11.6970 42.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6221 10.8277 42.5306 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0420 9.9910 41.9512 C 0 0 2 0 0 3 0 0 0 0 0 0 + 7.3941 9.3909 41.9867 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9023 9.1947 42.9935 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9137 8.9496 40.8839 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3363 9.2056 39.5540 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.6454 7.7576 39.5388 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.6536 6.9865 39.2625 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5329 6.0262 38.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2596 6.4783 37.5506 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1944 4.7544 39.0759 C 0 0 2 0 0 3 0 0 0 0 0 0 + 9.2863 4.2764 39.8109 C 0 0 0 0 0 2 0 0 0 0 0 0 + 9.3945 2.9834 39.6110 C 0 0 2 0 0 3 0 0 0 0 0 0 + 9.7409 1.6398 39.4748 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.5350 2.7325 38.4800 N 0 0 2 0 0 0 0 0 0 0 0 0 + 8.1412 3.9024 38.1724 N 0 0 0 0 0 2 0 0 0 0 0 0 + 8.6480 7.0883 40.3497 C 0 0 0 0 0 2 0 0 0 0 0 0 + 9.0246 7.9992 40.8927 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8145 9.8770 41.2553 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.5775 9.7103 39.7037 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3511 10.0189 38.3241 N 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2822 11.3722 40.8940 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5590 13.7608 41.9048 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9883 13.5813 40.6492 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3524 14.4901 39.8738 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3912 15.7653 40.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7783 16.9208 39.4946 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.0546 18.1271 40.0579 F 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7293 16.2378 38.8019 F 0 0 0 0 0 15 0 0 0 0 0 0 + 1.7063 17.1461 38.6394 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8017 16.0423 41.7411 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2860 15.0231 42.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 6 1 0 0 0 0 + 9 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C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6462 13.9778 41.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7647 11.8136 44.1106 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4759 10.5634 44.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8924 9.8399 45.2958 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.7760 10.2296 46.1893 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.8670 9.7411 39.9975 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.8599 9.1790 38.6157 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.1777 6.6384 36.6378 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 41 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 8 2 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 9 8 1 6 0 0 0 + 9 10 1 0 0 0 0 + 10 40 1 1 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 15 2 0 0 0 0 + 16 36 2 0 0 0 0 + 17 16 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 35 1 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 23 24 1 0 0 0 0 + 25 34 1 0 0 0 0 + 25 22 2 0 0 0 0 + 26 25 1 0 0 0 0 + 27 32 1 0 0 0 0 + 27 26 1 0 0 0 0 + 31 30 1 0 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38.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 6 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 7 32 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 6 0 0 0 + 10 11 1 1 0 0 0 + 12 10 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 15 14 1 6 0 0 0 + 15 22 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 1 0 0 0 + 18 19 2 0 0 0 0 + 18 15 1 0 0 0 0 + 18 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 21 1 0 0 0 0 + 22 16 1 0 0 0 0 + 22 23 1 1 0 0 0 + 23 28 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 9 1 0 0 0 0 + 29 30 1 1 0 0 0 + 31 30 1 0 0 0 0 + 32 29 1 0 0 0 0 + 33 6 1 0 0 0 0 + 34 33 1 0 0 0 0 + 35 34 1 0 0 0 0 + 36 41 2 0 0 0 0 + 36 35 1 0 0 0 0 + 37 36 1 0 0 0 0 + 39 37 1 0 0 0 0 + 40 38 1 0 0 0 0 + 41 42 1 0 0 0 0 + 42 3 1 0 0 0 0 + 42 33 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 41 45 0 0 1 0 0 0 0 0999 V2000 + 9.3592 6.5330 44.4793 C 0 0 0 0 0 1 0 0 0 0 0 0 + 9.4101 6.3403 43.0245 O 0 0 0 0 0 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40.2624 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0797 15.9306 41.5138 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6148 10.9425 43.5224 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 6 2 0 0 0 0 + 10 9 1 6 0 0 0 + 10 11 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 28 1 6 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 1 0 0 0 + 14 13 1 0 0 0 0 + 14 10 1 0 0 0 0 + 16 17 1 6 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 20 1 0 0 0 0 + 23 20 2 0 0 0 0 + 23 26 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 17 2 0 0 0 0 + 27 16 1 0 0 0 0 + 27 28 1 0 0 0 0 + 29 3 2 0 0 0 0 + 29 9 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 30 34 0 0 1 0 0 0 0 0999 V2000 + 2.2433 19.6333 32.1597 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.0771 19.8802 33.2383 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8204 18.9744 34.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2639 19.3115 35.5333 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3354 18.2578 36.5183 C 0 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44.8473 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.7896 15.5669 43.2747 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9525 14.2720 43.9180 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.8101 14.7250 41.6913 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8717 11.0671 44.5754 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.8321 10.0962 44.0403 N 0 0 0 0 0 2 0 0 0 0 0 0 + 8.4087 9.4034 43.7204 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9834 11.5336 41.1525 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6156 12.4376 42.2776 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 29 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 1 1 0 0 0 + 4 3 1 0 0 0 0 + 4 28 1 0 0 0 0 + 5 10 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 1 1 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 15 14 1 1 0 0 0 + 15 26 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 25 1 0 0 0 0 + 17 18 1 6 0 0 0 + 17 25 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 23 1 6 0 0 0 + 19 20 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 24 22 1 0 0 0 0 + 25 15 1 6 0 0 0 + 27 26 1 0 0 0 0 + 28 12 1 0 0 0 0 + 28 29 1 0 0 0 0 +M END +$$$$ + + 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41.5563 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1811 14.2712 40.6149 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5818 13.5890 40.9993 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6708 11.9444 42.8447 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8022 12.8323 42.9456 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 3 2 0 0 0 0 + 2 1 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 5 2 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 23 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 15 14 1 1 0 0 0 + 15 22 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 6 0 0 0 + 17 18 1 0 0 0 0 + 17 21 1 0 0 0 0 + 17 20 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 22 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 4 1 0 0 0 0 + 24 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 26 30 0 0 1 0 0 0 0 0999 V2000 + 3.2553 16.3581 44.6228 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5131 14.9980 44.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8302 14.0934 44.9185 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2216 13.0862 44.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 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42.3414 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.4565 9.7572 43.7927 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.2660 9.8775 43.7667 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.6430 8.4544 43.7461 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.3472 7.6265 43.3518 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.8825 8.5966 42.7638 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.6437 8.4393 41.3084 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3996 12.0569 42.1588 N 0 0 1 0 0 0 0 0 0 0 0 0 + 4.0069 12.3312 41.1843 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 4 3 1 1 0 0 0 + 4 5 1 0 0 0 0 + 5 10 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 18 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 1 0 0 0 + 13 14 1 0 0 0 0 + 15 14 1 6 0 0 0 + 15 16 1 0 0 0 0 + 16 12 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 22 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 22 18 1 0 0 0 0 + 23 15 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 12 1 0 0 0 0 + 24 4 1 0 0 0 0 + 25 2 1 0 0 0 0 + 25 24 1 0 0 0 0 +M END +$$$$ + + 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END +$$$$ + + OpenBabel12012218223D + + 19 21 0 0 0 0 0 0 0 0999 V2000 + 2.9683 15.4213 44.4148 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.3132 14.2363 43.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2540 14.2740 42.2449 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7870 13.1288 41.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9495 12.4341 40.6979 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4567 12.9368 39.5286 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4908 12.2200 38.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7734 12.8690 36.9931 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0318 11.0432 38.3835 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5792 10.4710 39.5796 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5885 11.2284 40.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0783 10.6913 41.8907 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8833 11.2838 43.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4894 10.4207 44.4224 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0637 11.3476 45.6758 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2348 11.2875 47.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4915 11.0113 48.1205 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2352 12.4915 43.0516 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8651 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11.1787 41.9713 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9612 10.5887 43.3044 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8264 11.3060 44.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3068 10.6915 45.9628 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3336 9.4211 45.4837 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.6285 9.8405 44.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5706 9.7201 44.1433 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1744 12.5324 44.2444 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7718 13.2802 45.2915 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 19 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 18 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 9 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 3 0 0 0 0 + 18 13 1 0 0 0 0 + 18 19 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 22 24 0 0 0 0 0 0 0 0999 V2000 + 3.2797 14.2226 46.8478 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.6438 13.5642 45.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1970 14.1430 44.3458 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7197 13.2992 43.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6716 13.2907 42.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0052 14.2619 41.2455 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9515 14.1453 39.8845 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4342 13.0371 39.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2484 12.8131 37.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6988 13.7860 37.2344 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9618 11.5284 37.5000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4081 12.8151 37.1982 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1082 12.0219 40.0313 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2740 12.2485 41.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8976 11.1372 42.1871 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8968 11.2093 43.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5653 9.8182 44.2261 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3794 10.6636 45.5786 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.5875 11.6159 44.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3972 11.8789 44.4008 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3354 12.2899 44.1256 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3479 12.4386 45.4205 N 0 0 0 0 0 2 0 0 0 0 0 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4.5811 11.0496 41.8268 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8436 10.4114 43.1529 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8274 11.1568 44.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3520 10.5333 45.7681 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2025 9.1669 45.2261 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.5397 9.4076 44.6137 C 0 0 0 0 0 3 0 0 0 0 0 0 + 8.3971 9.2026 43.8741 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2683 12.4407 44.1017 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9395 13.2051 45.1452 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 19 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 18 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 13 1 0 0 0 0 + 18 19 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 19 21 0 0 1 0 0 0 0 0999 V2000 + 3.1064 14.4056 46.0835 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5007 13.5784 44.8654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4329 13.9286 43.6040 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9481 12.8852 42.9796 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1523 12.5726 41.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7839 13.3534 40.5164 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.1983 15.1389 40.7040 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9084 12.9110 39.2596 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5120 11.7733 38.9932 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0421 10.9769 40.0510 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8340 11.4267 41.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2765 10.5546 42.3114 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9551 10.7806 43.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4399 9.4850 44.5360 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5478 10.3654 46.0365 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.7944 11.2635 45.9076 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6904 11.8804 45.9484 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2894 11.9600 43.8997 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9146 12.3376 45.1058 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 19 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 18 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 6 0 0 0 + 6 5 1 0 0 0 0 + 8 6 1 0 0 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2.9465 15.1044 40.3775 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.0735 13.2394 38.8004 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4549 11.9794 38.4599 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1549 11.1118 39.3903 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3191 11.5716 40.7048 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0285 10.7635 41.6001 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1160 11.1236 42.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0349 10.0017 43.8095 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5678 10.4840 45.4013 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9351 9.7904 46.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3030 9.1690 47.4293 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4759 12.2734 43.2937 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3027 12.6697 44.5402 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 19 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 18 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 6 0 0 0 + 6 5 1 0 0 0 0 + 8 6 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 5 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 18 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 3 0 0 0 0 + 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4.0001 12.3824 41.3418 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.2854 10.9836 41.5973 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5876 10.6406 42.8523 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9228 8.9568 43.0204 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1687 9.1457 44.3979 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.4028 9.6973 43.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3686 10.2181 43.3381 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5498 11.5964 43.8829 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7852 11.3874 45.1898 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 18 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 10 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 11 10 1 1 0 0 0 + 11 12 1 0 0 0 0 + 11 5 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 18 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 3 0 0 0 0 + 18 19 1 0 0 0 0 + 19 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 19 21 0 0 0 0 0 0 0 0999 V2000 + 3.0546 15.6508 44.6372 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4850 14.3737 44.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5666 14.1483 42.8002 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0940 12.9484 42.7632 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3729 12.0587 41.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1157 12.3760 40.3585 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2716 11.4241 39.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9863 11.6628 38.1408 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8425 10.1704 39.7068 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1773 9.8737 41.0376 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7255 10.8281 41.9744 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8668 10.4183 43.4208 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8633 11.3069 44.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3291 10.9845 46.0186 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1025 9.5076 45.8094 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.3321 9.3534 45.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3065 9.0285 44.4224 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3161 12.5477 44.0126 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8715 13.4351 44.9065 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 19 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 18 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 9 2 0 0 0 0 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6.6094 9.2966 45.2286 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.7418 9.5016 44.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6691 9.5650 43.5777 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3260 12.3729 44.2175 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0276 13.0878 45.3189 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 19 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 18 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 6 0 0 0 + 6 5 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 6 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 3 0 0 0 0 + 18 13 1 0 0 0 0 + 18 19 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 20 22 0 0 1 0 0 0 0 0999 V2000 + 9.2758 10.3569 41.1961 N 0 0 0 0 0 2 0 0 0 0 0 0 + 8.6502 9.8653 41.8847 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.6189 8.9855 42.2226 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.6724 9.7520 43.4312 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4123 10.5486 42.4295 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.3303 10.2378 41.2129 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5782 11.1484 40.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6750 10.9389 38.9321 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9748 11.7207 38.0376 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4797 12.8955 38.5249 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4461 13.2029 39.8693 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9412 12.3014 40.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9870 12.4596 42.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4345 13.3784 43.0064 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7935 12.9528 44.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2861 13.5660 45.5119 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4550 13.3606 46.7285 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3810 12.3492 46.8871 O 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5761 11.9302 44.2547 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7069 11.6149 42.9780 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 20 1 0 0 0 0 + 5 4 1 6 0 0 0 + 6 5 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 20 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 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0 0 0 0 0 0 0 0 0 0 0 0 + 6.4710 11.2941 40.3542 S 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0887 9.5349 41.2038 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.7916 9.4171 41.7520 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.4865 9.1330 43.0250 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8380 7.9816 43.3149 C 0 0 0 0 0 2 0 0 0 0 0 0 + 9.0124 7.7436 44.4933 C 0 0 0 0 0 2 0 0 0 0 0 0 + 9.4634 9.0400 45.1904 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2894 10.1997 44.5339 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.2249 10.2062 43.9286 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8282 10.8586 42.8507 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9157 9.7703 43.2340 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 1 0 0 0 + 10 5 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 22 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 21 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 4 1 0 0 0 0 + 23 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 27 0 0 0 0 0 0 0 0999 V2000 + 2.5896 15.2404 45.6149 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.0779 14.4703 44.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0619 14.7953 43.0895 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5932 13.7192 42.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8031 13.2577 41.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3983 13.9743 40.0824 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5161 13.4810 38.8075 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9074 12.1352 38.6806 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4221 11.4201 39.8069 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3510 11.9494 41.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7481 11.2200 42.1554 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5679 11.6728 43.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0964 10.6450 44.6625 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4339 9.1714 43.9024 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.7716 8.6052 44.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9546 7.7181 44.8765 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6678 8.7780 43.0152 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7733 7.9979 42.8871 C 0 0 0 0 0 2 0 0 0 0 0 0 + 9.6977 8.1079 41.7379 C 0 0 0 0 0 2 0 0 0 0 0 0 + 9.6394 9.3403 41.1137 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3179 9.5333 40.7929 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.5036 9.8090 42.0775 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9109 12.8386 43.5697 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5387 13.3427 44.7299 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 24 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 23 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 5 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 23 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 15 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 17 1 0 0 0 0 + 23 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 18 20 0 0 0 0 0 0 0 0999 V2000 + 2.9154 15.6818 42.2473 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.3569 14.3196 42.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5127 13.6714 40.9275 N 0 0 0 0 0 0 0 0 0 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14.5261 43.6330 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0895 11.7792 42.2165 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3757 12.1761 41.1926 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 19 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 18 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 10 1 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 2 0 0 0 0 + 12 11 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 1 0 0 0 0 + 17 15 2 0 0 0 0 + 18 12 1 0 0 0 0 + 19 18 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 17 19 0 0 1 0 0 0 0 0999 V2000 + 5.2598 11.8757 48.2112 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.7629 11.9953 46.7871 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3291 10.8700 45.7130 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9171 11.5044 44.1692 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.1169 10.6810 43.1914 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7995 11.0377 41.9073 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9510 10.0654 40.8462 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6220 10.3827 39.6017 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9427 11.6342 39.3016 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8496 12.5022 40.3177 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2423 12.2369 41.5801 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0097 13.1549 42.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4614 14.3587 42.6509 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3769 14.6153 44.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8863 15.8029 44.5901 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8640 13.7065 44.7783 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3253 12.7509 43.8882 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 1 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 6 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 17 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 14 16 1 0 0 0 0 + 17 4 1 0 0 0 0 + 17 16 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 16 18 0 0 1 0 0 0 0 0999 V2000 + 4.5990 11.6628 47.1685 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.5363 10.7222 46.0955 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0015 11.2603 44.5444 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.2530 10.4355 43.5961 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8527 10.7394 42.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1082 9.7951 41.2917 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6348 10.0804 39.9978 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9505 11.2596 39.6875 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8244 12.1848 40.6620 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2419 11.9301 41.9328 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0123 12.8437 43.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5533 14.0760 42.9860 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5281 14.3746 44.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1213 15.5614 45.0718 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.0400 13.4572 45.1127 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3438 12.4732 44.2424 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 6 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 5 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 16 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 + 16 3 1 0 0 0 0 + 16 15 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 21 23 0 0 1 0 0 0 0 0999 V2000 + 10.8457 11.2256 45.6530 C 0 0 0 0 0 1 0 0 0 0 0 0 + 9.4009 11.3151 45.5174 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.7027 10.7096 44.9945 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6137 11.0539 44.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3645 12.0869 44.0651 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7593 9.8366 43.9762 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1262 9.9794 44.4289 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7404 11.3097 43.5529 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.8620 11.0613 42.3105 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3977 12.0612 41.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3163 11.6087 40.1311 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7356 12.3735 39.1697 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5040 13.6958 39.3965 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6342 14.1366 40.6803 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9868 13.2991 41.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8112 13.5422 43.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2412 14.4724 43.7252 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3417 13.9794 44.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9311 14.8975 45.9779 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8244 12.7744 45.1013 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1712 12.6013 43.9303 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 21 1 0 0 0 0 + 8 7 1 6 0 0 0 + 9 8 1 0 0 0 0 + 10 15 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 21 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 20 1 0 0 0 0 + 18 19 1 0 0 0 0 + 21 20 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 27 0 0 1 0 0 0 0 0999 V2000 + 1.5923 15.4651 37.3415 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.6819 14.1706 37.4132 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3284 13.7830 38.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4951 14.5703 39.6441 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0119 14.0147 40.7372 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4807 12.7040 40.8091 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9652 12.1459 42.0965 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.6063 11.0240 42.0461 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1055 10.4208 43.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8769 9.2937 43.1595 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.2430 8.6320 44.2978 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.9204 9.1063 45.5409 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.3539 10.3097 45.6740 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9408 10.9497 44.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3110 12.2281 44.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0601 13.0360 45.5153 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4999 14.0806 44.9201 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1322 14.9793 45.8406 N 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4199 14.0410 43.5736 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9015 12.7697 43.3277 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4545 11.9950 39.7016 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7762 12.4275 38.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3339 11.6529 37.5200 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0066 10.5366 37.5592 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 1 6 0 0 0 + 7 20 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 14 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 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4.3935 11.4849 40.2973 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7017 11.5505 38.7272 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.8261 11.4571 38.4640 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5172 11.3448 39.5064 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0418 11.9801 39.9843 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.7014 12.3703 41.5807 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4683 13.1869 43.0900 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8498 14.2324 42.5816 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 5 1 0 0 0 0 + 10 9 1 1 0 0 0 + 11 10 1 0 0 0 0 + 12 20 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 1 1 0 0 0 + 13 19 1 0 0 0 0 + 13 12 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 13 1 0 0 0 0 + 20 4 1 0 0 0 0 + 21 20 1 0 0 0 0 + 21 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 36 34 0 0 1 0 0 0 0 0999 V2000 + 3.6003 8.0821 47.1023 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9674 8.9367 46.9410 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3792 9.9731 46.3647 C 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3.7456 15.5834 39.8982 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9150 16.3460 39.7976 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7963 14.7088 42.0054 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2751 12.5764 45.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3490 11.9014 45.8162 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3273 10.5834 45.8238 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4158 11.3232 47.4119 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0103 12.1013 47.9067 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4424 13.5247 43.5671 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9960 12.6727 43.3328 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.0770 11.9768 44.2684 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9279 11.8966 42.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6934 10.8738 41.7086 O 0 0 0 0 0 1 0 0 0 0 0 0 + 4.6266 12.5378 41.1256 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 29 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 27 1 0 0 0 0 + 6 7 1 0 0 0 0 + 9 10 1 1 0 0 0 + 9 26 1 0 0 0 0 + 9 8 1 0 0 0 0 + 11 31 1 0 0 0 0 + 14 22 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 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14.2092 41.7530 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6783 13.4306 40.8486 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4297 13.5127 39.4290 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2659 14.6504 39.1059 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9250 12.2320 41.0466 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.8322 11.3524 40.0215 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9741 10.6588 40.2580 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9823 11.8889 42.3428 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0507 12.8957 43.4533 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.8539 10.7016 44.7602 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.1903 9.4561 45.0575 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6403 12.7495 42.2995 O 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4005 12.1721 43.2171 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5949 12.4330 43.5196 O 0 0 0 0 0 1 0 0 0 0 0 0 + 5.0938 11.0807 44.2498 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6764 11.2429 45.2064 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9008 9.9803 44.3391 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 23 1 6 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 1 0 0 0 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12.8889 39.4084 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.8385 9.7674 43.8778 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9718 10.9042 44.1020 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.6694 10.9220 45.2666 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9071 12.0390 43.1599 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.2844 12.8590 42.9836 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4576 11.4627 42.0782 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 4 1 1 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 1 0 0 0 + 10 30 1 1 0 0 0 + 11 12 1 6 0 0 0 + 11 10 1 0 0 0 0 + 11 22 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 17 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 22 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 28 1 6 0 0 0 + 23 32 1 1 0 0 0 + 23 5 1 0 0 0 0 + 23 9 1 0 0 0 0 + 24 33 1 0 0 0 0 + 25 26 1 1 0 0 0 + 25 3 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 27 1 0 0 0 0 + 29 28 1 6 0 0 0 + 29 11 1 0 0 0 0 + 29 30 1 0 0 0 0 + 31 33 1 6 0 0 0 + 31 29 1 0 0 0 0 + 31 9 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10.0831 44.3113 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.2880 11.0452 44.2455 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5507 11.6542 45.4164 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8726 12.7089 45.2524 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1092 13.4510 44.5594 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7131 14.1934 45.5566 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1194 15.2058 45.0234 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9766 15.4991 43.6690 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.6113 14.5630 42.7436 C 0 0 0 0 0 15 0 0 0 0 0 0 + 3.3995 14.6398 41.3937 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4413 13.6465 40.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0377 13.5563 39.2070 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9452 15.1045 38.7853 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5851 12.4428 40.9241 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.4234 11.5177 40.1145 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5669 10.2772 40.9286 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8899 8.6156 41.4295 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2330 7.1902 41.1189 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8437 12.4453 42.1351 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.9062 13.5104 43.1593 C 0 0 0 0 0 1 0 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OpenBabel12012218223D + + 35 32 0 0 1 0 0 0 0 0999 V2000 + 8.5192 7.1108 44.7779 C 0 0 0 0 0 1 0 0 0 0 0 0 + 8.4535 7.9156 44.4577 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5365 8.7844 44.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9947 9.1451 45.8895 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.1251 10.3669 46.1464 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5838 10.8094 45.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4910 11.4749 45.1257 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7840 12.6777 44.6537 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4003 13.0585 45.8173 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6118 14.0613 45.4347 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1575 14.5398 44.2736 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3972 13.7795 43.2435 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.1409 14.0703 41.9670 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0551 14.2616 40.8657 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.9585 15.3681 39.8413 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4503 15.9015 39.4986 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1328 13.9231 41.1781 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1345 14.3666 40.2612 O 0 0 0 0 0 1 0 0 0 0 0 0 + 5.4967 13.1102 39.8662 C 0 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45.5954 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6739 13.0093 45.4054 C 0 0 0 0 0 15 0 0 0 0 0 0 + 5.7911 11.5411 46.2421 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4650 11.8358 47.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1700 11.2467 48.8025 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7227 13.1885 48.9669 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.0639 12.4837 47.8610 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6052 13.2322 46.9281 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5194 12.7573 42.4150 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6932 13.6954 42.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0399 14.0577 41.1065 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6827 15.0800 40.8214 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6385 15.9561 41.7375 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5250 17.3758 41.2280 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1840 18.0712 42.3732 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0012 13.0065 41.8027 O 0 0 0 0 0 1 0 0 0 0 0 0 + 4.6334 13.3290 42.6426 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.5116 14.5966 42.7879 O 0 0 0 0 0 1 0 0 0 0 0 0 + 4.6147 12.8342 43.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8023 13.2068 44.8801 O 0 0 0 0 0 0 0 0 0 0 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11.7619 45.3475 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.5130 11.6319 46.5730 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9312 12.6811 47.1609 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4337 13.6779 46.4531 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5348 13.6877 45.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0141 14.6948 44.3186 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1140 14.7405 42.9521 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6567 15.7552 42.1112 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3973 16.8978 43.0573 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5105 13.7076 42.1869 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.3021 13.6166 40.8630 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7891 12.4624 40.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4997 12.3480 38.9201 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5773 11.3330 38.4423 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1164 12.8479 42.8809 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1586 12.7648 44.4510 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.5047 9.2510 45.1199 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.0559 8.1686 44.3023 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.6975 6.8068 44.4174 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.7207 11.8238 41.5920 O 0 0 0 0 0 0 0 0 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C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.9825 11.0400 45.2544 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.8669 11.7231 45.9348 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.8680 12.4805 45.4723 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9754 12.9021 44.4842 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3619 14.0207 45.2025 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9733 15.1447 44.7142 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9644 14.9664 42.9304 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6898 13.7545 42.2505 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.0638 13.7921 40.8949 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2310 13.7073 40.3518 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5957 14.0903 39.2514 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8428 14.9052 38.3157 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.1223 13.2722 41.4063 C 0 0 0 0 0 15 0 0 0 0 0 0 + 6.0747 14.3368 41.4057 O 0 0 0 0 0 1 0 0 0 0 0 0 + 6.9366 13.3732 42.1696 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.9819 14.3286 43.2061 C 0 0 0 0 0 1 0 0 0 0 0 0 + 8.5907 12.5918 42.3814 F 0 0 0 0 0 15 0 0 0 0 0 0 + 4.5977 13.0637 42.6285 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4451 13.2845 43.1049 C 0 0 0 0 0 2 0 0 0 0 0 0 + 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6 0 0 0 + 30 31 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 30 31 0 0 1 0 0 0 0 0999 V2000 + 3.3497 15.5530 39.2644 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8717 14.3371 39.8840 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8078 14.0992 41.0941 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.5998 15.0246 41.7678 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9833 14.9718 43.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6561 16.0244 44.1635 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8307 15.7968 45.3183 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2645 14.7271 45.9239 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5213 13.9158 44.9875 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.7780 13.0235 45.1638 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.5873 11.8096 45.9679 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.5444 11.6238 46.5280 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.0180 10.2516 46.6543 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9957 9.3930 47.0504 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0003 9.7160 46.5046 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.0612 9.6639 47.4359 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5555 10.8981 46.0341 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.2776 13.8989 43.6626 C 0 0 0 0 0 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38.2676 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.6393 14.6222 38.7388 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.5424 15.5207 37.4981 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3059 16.6596 38.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2696 17.8721 37.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8705 18.0021 36.0979 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8892 18.9911 35.1015 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0542 19.3377 35.2612 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5118 19.0624 37.6902 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0793 16.2710 39.3561 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6458 15.0877 39.6717 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.6045 14.7222 41.0364 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.0648 13.7159 41.6872 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.5939 12.9613 42.9088 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3938 13.0562 43.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2077 12.3100 44.8006 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4981 12.0202 45.4725 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.3188 14.3629 43.2204 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9710 15.0289 42.0768 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.7101 12.3234 39.0084 C 0 0 0 0 0 3 0 0 0 0 0 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END +$$$$ + + OpenBabel12012218223D + + 26 29 0 0 0 0 0 0 0 0999 V2000 + 4.7752 19.9331 36.1025 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4509 19.1430 35.6404 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1539 18.0911 36.6886 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4977 17.1719 35.9486 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9303 17.4929 34.7247 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.0452 16.7697 34.0443 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.3683 15.7576 34.7443 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.0380 15.2394 35.9739 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.0902 15.9771 36.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3654 15.5869 37.9723 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0463 14.3148 38.4384 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6168 13.7532 39.6096 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2092 14.5512 40.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5939 14.1087 41.8409 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6117 14.9692 42.8091 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7037 14.4872 44.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5798 15.3071 45.1018 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1496 13.2713 44.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3733 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36.0900 C 0 0 0 0 0 1 0 0 0 0 0 0 + -0.3946 14.1371 35.6372 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.7873 14.4124 36.3540 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5695 15.4990 35.8215 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3905 16.0598 34.6419 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.8068 17.3265 34.3477 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3742 18.1015 35.3294 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7673 17.3743 36.4620 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3487 16.1285 36.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5183 15.6429 38.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2936 14.2738 38.4131 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9649 13.6859 39.5767 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1688 14.4835 40.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5606 13.8414 41.9288 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3927 14.4356 43.1232 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6424 13.7453 44.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3668 14.2291 45.5690 O 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3024 12.5678 44.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7307 11.9228 45.4257 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.5347 10.9273 45.4132 N 0 0 0 0 0 0 0 0 0 0 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17.7256 38.7343 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4331 17.5099 37.9496 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1.8542 18.3235 36.8563 C 0 0 0 0 0 1 0 0 0 0 0 0 + -0.1141 17.5531 36.0544 C 0 0 0 0 0 1 0 0 0 0 0 0 + -0.3366 16.4224 36.8998 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.1680 15.9591 37.5039 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.8781 16.3053 38.3425 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.5685 15.3566 39.2529 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.3107 14.5008 40.0430 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.5147 13.2297 39.9504 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.3288 12.6287 39.6028 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.7594 11.1740 39.5876 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8418 10.1748 38.4956 N 0 0 0 0 0 1 0 0 0 0 0 0 + 3.0102 8.7614 37.8934 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7670 7.9857 37.7863 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1551 7.1058 36.3307 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5801 6.4094 37.4213 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0689 7.3050 38.3391 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.5889 8.3094 38.6413 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.5259 9.3381 39.8636 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.4850 9.0050 40.6702 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1790 8.5771 41.0665 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5535 10.6246 40.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7632 11.4453 40.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3609 12.1368 41.6314 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7157 13.5757 39.6411 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.6396 14.9387 39.4623 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 9 1 0 0 0 0 + 4 3 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 9 8 1 6 0 0 0 + 10 9 1 6 0 0 0 + 10 29 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 28 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 25 2 0 0 0 0 + 16 15 1 0 0 0 0 + 16 21 1 0 0 0 0 + 17 20 1 0 0 0 0 + 17 21 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 25 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 3 0 0 0 0 + 28 12 1 0 0 0 0 + 28 11 1 0 0 0 0 + 29 28 1 0 0 0 0 + 29 11 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 26 27 0 0 1 0 0 0 0 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C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.2158 17.5266 44.7294 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.8189 18.8306 44.0493 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3113 19.1417 42.4243 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8363 17.9360 41.8732 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7626 17.9140 40.8506 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3960 18.3711 40.2982 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 3 0 0 0 0 + 3 4 2 0 0 0 0 + 4 18 1 0 0 0 0 + 5 4 1 1 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 1 0 0 0 + 9 14 1 0 0 0 0 + 10 11 1 6 0 0 0 + 10 9 1 0 0 0 0 + 10 13 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 12 1 1 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 8 2 0 0 0 0 + 17 5 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 19 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 25 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 27 24 0 0 1 0 0 0 0 0999 V2000 + 4.7732 12.6834 38.8818 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5731 12.9097 39.8857 O 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2159 13.3517 39.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9537 13.1116 38.5874 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9101 14.6533 38.9307 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.5202 15.3753 43.2961 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5947 16.2956 41.8716 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4402 14.6004 41.8342 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.7883 14.0105 42.1108 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.3704 14.9578 43.1762 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2253 14.4755 41.5557 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.3983 14.6532 41.0996 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.2112 16.0067 40.5004 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.5087 16.4337 40.6120 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4781 17.3225 42.6823 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8303 15.7316 43.7063 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2405 16.4961 45.3204 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9587 17.1309 44.9012 N 0 0 0 0 0 1 0 0 0 0 0 0 + 2.9398 18.6573 43.1195 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.9326 17.4105 42.5306 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9216 17.4444 40.6247 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.1862 19.1374 40.3856 O 0 0 0 0 0 15 0 0 0 0 0 0 + 3.0798 15.6213 40.0095 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1728 14.1873 39.9503 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.7867 12.8309 40.1423 N 0 0 0 0 0 15 0 0 0 0 0 0 + 3.1534 14.0445 42.6920 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1834 12.7695 42.4464 C 0 0 0 0 0 15 0 0 0 0 0 0 + 1 3 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 24 1 0 0 0 0 + 4 1 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 16 1 0 0 0 0 + 7 15 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 26 1 0 0 0 0 + 10 6 1 0 0 0 0 + 11 8 1 0 0 0 0 + 11 9 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 8 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 21 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 17 1 0 0 0 0 + 20 15 1 0 0 0 0 + 20 19 1 0 0 0 0 + 23 13 1 0 0 0 0 + 26 10 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 30 29 0 0 1 0 0 0 0 0999 V2000 + 0.0813 16.8594 38.7893 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1.1592 16.4213 38.5291 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2762 16.6974 38.1102 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9484 15.9598 38.9654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2402 14.6222 39.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7692 13.6186 38.9532 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6554 12.2188 39.2587 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8760 12.1127 40.1727 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.4431 10.8107 40.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2213 10.9178 42.1014 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5877 9.8792 42.5686 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1295 8.9087 41.2759 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0333 8.8356 40.5056 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2917 9.8062 39.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0238 9.5991 38.8483 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5710 8.5705 38.4403 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2734 8.2244 37.5745 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5156 8.2896 38.5210 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9910 7.9277 38.3238 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7444 13.4000 41.3006 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1491 14.5303 40.7125 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6328 16.7431 39.0950 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0757 18.1185 38.6765 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.0909 18.8754 39.2687 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4289 20.3336 39.2387 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6810 20.7065 38.8850 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8878 19.8074 38.4605 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7186 18.8018 38.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4277 18.4321 38.2833 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.0997 19.8207 39.2625 O 0 0 0 0 0 15 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 22 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 21 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 6 0 0 0 + 8 20 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 9 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 16 1 0 0 0 0 + 21 20 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 2 0 0 0 0 + 27 28 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 23 1 0 0 0 0 + 28 24 1 0 0 0 0 + 29 28 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 29 28 0 0 1 0 0 0 0 0999 V2000 + 2.7614 11.7837 36.0437 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9450 12.6676 35.4182 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.9292 14.5112 35.0667 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.1442 14.9852 36.1538 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8748 15.7978 35.9797 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4515 16.6246 35.0019 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.2716 17.9056 34.8651 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.7802 18.7108 35.5213 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2320 18.1967 36.6846 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1563 16.4956 36.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4561 16.0887 38.4545 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8786 16.6677 39.5260 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6067 15.7296 40.3755 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0306 14.6953 40.7530 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0457 14.5891 42.4654 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7343 14.8136 43.2804 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7590 14.9690 45.5332 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2675 13.3100 45.8708 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5342 13.2286 47.3958 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5137 14.1320 48.0247 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7738 15.1428 47.0946 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.5380 15.4361 45.7268 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7964 15.1546 45.0869 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8328 15.7225 46.3400 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3142 14.5362 43.7578 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.6804 14.1778 43.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5816 13.4457 43.5328 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7152 14.1828 40.5523 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5768 14.8094 38.8625 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 3 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 10 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 29 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 26 1 0 0 0 0 + 16 25 1 0 0 0 0 + 17 22 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 22 24 1 0 0 0 0 + 23 17 1 0 0 0 0 + 24 21 1 0 0 0 0 + 25 23 1 1 0 0 0 + 26 27 2 0 0 0 0 + 26 25 1 0 0 0 0 + 28 14 1 0 0 0 0 + 29 28 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 26 21 0 0 0 0 0 0 0 0999 V2000 + 2.2359 17.3239 39.3566 N 0 0 0 0 0 1 0 0 0 0 0 0 + 2.7860 17.1516 40.5153 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9761 16.9313 41.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2925 15.7759 41.8253 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7024 14.3706 41.2162 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8156 14.1355 40.8517 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4418 12.8219 40.8246 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4373 12.8831 39.8584 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8971 13.2406 38.4699 C 0 0 0 0 0 15 0 0 0 0 0 0 + 2.5650 13.5155 36.8173 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7094 12.8762 36.5726 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3183 12.3302 35.7653 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.1499 11.0624 36.7266 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1013 11.2235 37.8107 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.4123 11.0845 39.1159 F 0 0 0 0 0 15 0 0 0 0 0 0 + 4.9453 12.2209 40.7597 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5337 13.4245 41.5444 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2271 15.4247 43.5915 N 0 0 0 0 0 1 0 0 0 0 0 0 + 3.0801 15.7031 44.4555 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9778 14.8687 45.8258 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5299 15.0860 46.6669 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7596 16.0851 46.4086 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5162 16.8005 45.3927 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8574 16.5224 44.3859 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6233 17.4523 43.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3416 18.0130 42.7524 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 25 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 6 17 1 0 0 0 0 + 7 17 1 0 0 0 0 + 8 7 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 3 0 0 0 0 + 16 7 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 19 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 26 25 0 0 1 0 0 0 0 0999 V2000 + 1.5444 17.4378 40.1256 N 0 0 0 0 0 1 0 0 0 0 0 0 + 2.7582 16.7025 41.2937 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9949 16.3727 42.4227 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.2785 14.9946 42.1654 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4632 14.0976 41.0539 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8162 13.1865 40.7879 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7321 11.9634 39.6172 C 0 0 0 0 0 1 0 0 0 0 0 0 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0 + 3 25 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 18 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 6 0 0 0 + 9 8 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 9 1 0 0 0 0 + 16 7 1 1 0 0 0 + 16 17 1 0 0 0 0 + 17 6 1 0 0 0 0 + 17 5 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 24 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 26 2 0 0 0 0 + 25 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 29 30 0 0 1 0 0 0 0 0999 V2000 + 1.4430 13.6818 38.4387 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8931 14.8038 38.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5460 15.7932 39.1054 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.3880 15.2738 39.7456 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.9940 13.9325 39.9473 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7971 13.4858 40.9977 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5146 12.4033 41.5900 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9760 11.4653 40.5428 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.9604 10.4000 40.8379 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.8446 10.6843 42.4617 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.8742 9.6617 42.3056 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.5344 8.9221 41.0994 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.0955 8.4334 40.5444 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9830 9.2785 40.1352 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.7721 8.8003 39.4808 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6446 7.4585 39.5619 F 0 0 0 0 0 15 0 0 0 0 0 0 + 4.4954 8.6074 40.2329 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8388 9.6233 39.1054 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2510 11.8669 39.8714 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2203 13.2853 39.7909 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1885 16.3856 39.9709 N 0 0 0 0 0 1 0 0 0 0 0 0 + 3.6011 17.8115 39.8371 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6025 18.5830 40.1809 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0564 18.6611 40.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3637 18.8205 40.3947 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9527 18.8276 39.8246 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8507 18.2123 39.5122 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.3738 17.2293 39.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6983 17.5631 39.7143 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 0 0 0 + 3 2 1 1 0 0 0 + 3 28 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 21 1 6 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 8 19 1 6 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 1 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 1 0 0 0 + 14 13 1 0 0 0 0 + 14 9 1 0 0 0 0 + 15 17 1 0 0 0 0 + 18 15 1 0 0 0 0 + 20 19 1 0 0 0 0 + 20 5 1 0 0 0 0 + 22 24 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 25 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 28 1 1 0 0 0 + 27 26 1 0 0 0 0 + 27 22 1 0 0 0 0 + 28 29 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 27 26 0 0 1 0 0 0 0 0999 V2000 + 7.3649 11.0740 38.6781 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.7318 11.3625 39.6186 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.9364 11.2296 40.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2171 10.1131 40.4217 C 0 0 0 0 0 3 0 0 0 0 0 0 + 8.8618 10.0265 41.5222 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.5655 10.7048 42.4113 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.5665 11.6479 42.1856 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.5862 11.8749 41.2974 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3932 13.0163 41.3033 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.5023 14.1695 41.8909 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0998 15.7932 41.2955 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0490 15.2777 40.9199 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.9773 16.3955 40.4585 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.2073 17.8250 40.4132 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4939 18.7258 39.4833 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.0074 20.2827 41.7375 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.3701 20.3556 42.1633 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2257 20.4125 42.4765 N 0 0 0 0 0 15 0 0 0 0 0 0 + 1.6106 20.4540 40.6349 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0582 19.1811 40.1941 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.4683 17.6092 39.8088 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.1454 17.6563 39.9292 O 0 0 0 0 0 15 0 0 0 0 0 0 + 1.9099 16.3551 39.6248 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1.5662 14.9319 39.8202 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.8538 13.3275 39.9172 N 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8044 14.3057 41.3235 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7494 13.6678 42.1135 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 8 1 0 0 0 0 + 4 5 1 0 0 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C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.2186 15.0469 39.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0189 16.0293 38.8631 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8906 16.7944 37.2129 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6949 18.1511 37.1894 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6535 20.0596 37.0791 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7450 19.8430 36.2895 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5329 19.2117 37.2790 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.6469 17.8075 37.5532 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.1498 16.8680 37.9737 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.3884 17.9100 38.5356 O 0 0 0 0 0 1 0 0 0 0 0 0 + 2.2971 15.2654 38.3789 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1.2583 14.9674 38.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4467 14.5522 38.3494 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9328 13.2213 40.3376 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9358 12.0107 40.7827 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 3 1 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 2 1 1 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 4 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 1 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40.7297 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.2954 7.8219 41.4661 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5920 8.8038 41.3912 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.0719 8.9931 41.7726 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8069 9.4435 43.3314 O 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2954 11.4179 41.5121 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7542 12.2924 40.6004 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5842 15.7991 40.0293 N 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5296 16.7720 38.9996 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3983 18.0782 39.2180 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4568 19.4453 39.1587 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8529 19.1806 39.4071 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8851 18.8450 39.3673 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9068 17.3679 39.1409 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.3356 16.5798 39.2166 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0400 17.1253 39.8146 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 19 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 18 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 1 0 0 0 + 8 17 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 1 0 0 0 + 9 14 1 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36.7328 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4286 7.0805 38.1802 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9590 8.2384 38.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5542 8.3979 39.4613 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1244 8.3394 38.6730 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1411 7.1803 37.8590 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1364 7.2929 36.8778 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.7397 8.2795 36.3963 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8180 9.4398 36.7642 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0049 9.4558 37.6001 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9652 11.1319 39.9179 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8495 12.7618 39.6475 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2821 14.7204 41.0498 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0626 15.8041 41.8382 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.4846 15.5424 43.1711 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1360 16.5505 44.0507 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5168 17.5882 43.6496 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3975 17.9911 42.2360 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4388 16.8766 41.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9409 16.9786 40.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1994 18.3081 39.7954 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 1 0 0 0 + 3 4 1 0 0 0 0 + 3 31 1 0 0 0 0 + 4 24 1 6 0 0 0 + 5 6 1 1 0 0 0 + 5 4 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 6 0 0 0 + 8 22 1 0 0 0 0 + 9 10 1 1 0 0 0 + 9 14 1 0 0 0 0 + 9 8 1 0 0 0 0 + 11 12 1 6 0 0 0 + 11 10 1 0 0 0 0 + 11 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 16 1 0 0 0 0 + 23 5 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 1 0 0 0 + 26 27 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 28 1 0 0 0 0 + 30 25 1 0 0 0 0 + 30 29 1 0 0 0 0 + 31 30 2 0 0 0 0 + 32 31 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 4.4865 15.6204 41.9955 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5250 14.2074 42.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0286 13.3572 41.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1633 13.7425 40.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1686 15.0533 39.9096 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5022 15.4400 38.8645 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.6419 14.6505 38.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1383 15.0174 36.9088 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1.7018 16.1851 36.1751 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.1008 16.7063 35.0001 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.1007 15.9637 34.4102 C 0 0 0 0 0 2 0 0 0 0 0 0 + -0.7234 14.9782 35.2962 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.0198 14.3886 36.3774 C 0 0 2 0 0 3 0 0 0 0 0 0 + -0.3870 13.3378 36.9926 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3765 12.7496 36.1582 C 0 0 0 0 0 2 0 0 0 0 0 0 + -1.9144 11.5366 36.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2922 10.5291 37.0209 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4604 13.3864 38.8589 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4433 12.8816 39.7139 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2816 12.0264 41.6006 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9187 11.6219 42.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2653 10.2204 42.7312 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.5351 9.7222 43.9702 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.9411 10.6785 44.9639 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7674 11.7959 44.6867 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.2093 12.2620 43.5472 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1000 13.6442 43.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2891 14.4997 44.3112 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 27 1 0 0 0 0 + 3 20 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 18 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 1 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 8 1 0 0 0 0 + 13 14 1 1 0 0 0 + 15 16 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 3 0 0 0 0 + 18 19 1 0 0 0 0 + 19 4 2 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 21 26 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 24 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 2 0 0 0 0 + 27 28 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 25 0 0 1 0 0 0 0 0999 V2000 + 1.2500 16.2438 40.1627 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1.8567 16.0881 40.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9796 15.4739 40.1707 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.5525 14.4529 40.6694 C 0 0 1 0 0 0 0 0 0 0 0 0 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2 0 0 0 0 0 0 0 0 0 + 3.3696 17.9288 39.8578 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 3 2 1 1 0 0 0 + 3 18 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 17 1 6 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 16 1 0 0 0 0 + 6 8 1 0 0 0 0 + 7 9 3 0 0 0 0 + 8 15 1 0 0 0 0 + 10 13 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 4 1 0 0 0 0 + 18 19 1 1 0 0 0 + 23 19 1 6 0 0 0 + 23 22 1 0 0 0 0 + 24 25 1 6 0 0 0 + 24 3 1 0 0 0 0 + 24 2 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 22 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 20 0 0 0 0 0 0 0 0999 V2000 + 2.3855 13.3415 38.9503 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1468 14.6172 39.1302 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8393 15.5982 39.7363 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5639 15.6538 40.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0952 15.0009 41.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0659 15.1641 41.9701 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7511 14.1825 43.8724 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8742 13.4130 43.6268 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.1511 11.9127 43.6551 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.3572 12.4913 45.3625 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.8425 10.5737 44.1459 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.9291 10.7422 44.5101 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.6353 11.4518 44.6695 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.2586 12.2324 44.8607 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8720 14.1426 43.7703 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4450 14.4043 42.3391 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9300 16.6512 40.4741 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2954 17.7841 39.9203 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2368 19.4350 42.2496 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5275 18.6832 43.4746 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.4345 20.3370 42.3290 N 0 0 0 0 0 1 0 0 0 0 0 0 + 2.7134 19.8275 40.3186 C 0 0 0 0 0 15 0 0 0 0 0 0 + 2.6869 18.1267 39.7079 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3428 16.8980 39.4072 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0233 16.9899 39.0954 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 16 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 14 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 10 2 0 0 0 0 + 15 7 1 0 0 0 0 + 17 4 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 20 1 0 0 0 0 + 23 18 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 26 24 0 0 1 0 0 0 0 0999 V2000 + -0.1180 14.4963 34.8581 C 0 0 0 0 0 3 0 0 0 0 0 0 + -0.1467 15.0569 34.4629 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.3251 13.9816 35.7176 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.1053 15.5854 38.2740 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.6961 15.3450 40.4156 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.6104 15.3928 41.6193 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1904 15.4669 41.0332 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0942 14.8117 40.3892 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.2080 15.4653 40.1329 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.5040 14.0288 40.6336 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1464 14.3726 41.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9867 13.4814 41.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6197 12.9508 41.8695 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.9708 13.0102 42.9378 N 0 0 0 0 0 1 0 0 0 0 0 0 + 6.3248 15.3153 42.5062 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.4203 15.5900 42.0258 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9663 17.2570 40.8883 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1183 17.7138 41.0417 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7586 16.5098 39.3569 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9019 18.0919 39.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0798 18.9893 39.3719 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8304 14.1333 41.7874 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.8440 15.0098 41.7138 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.3513 16.4298 36.7157 C 0 0 0 0 0 2 0 0 0 0 0 0 + -0.9708 16.8782 34.7623 C 0 0 0 0 0 1 0 0 0 0 0 0 + -0.7042 15.9780 35.5361 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 2 0 0 0 0 + 2 1 1 0 0 0 0 + 2 26 1 0 0 0 0 + 5 7 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 22 1 1 0 0 0 + 9 19 1 6 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 16 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 20 1 0 0 0 0 + 21 20 3 0 0 0 0 + 23 22 1 0 0 0 0 + 24 4 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 27 24 0 0 1 0 0 0 0 0999 V2000 + 0.9205 16.3850 34.6280 C 0 0 0 0 0 1 0 0 0 0 0 0 + 0.4749 15.2485 35.7336 C 0 0 2 0 0 3 0 0 0 0 0 0 + -0.4286 14.5462 35.5437 N 0 0 0 0 0 2 0 0 0 0 0 0 + -0.5227 13.6913 36.2621 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.1190 13.8821 37.2105 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.2748 14.5239 37.7122 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.0890 14.5102 38.9220 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.9905 14.8732 39.6571 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0213 14.5239 40.9038 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4428 13.7580 41.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9968 13.5314 42.7583 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7694 13.9155 43.6866 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1813 13.5716 45.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0063 14.2735 45.9672 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2949 13.6069 47.6534 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3549 13.4008 47.9099 N 0 0 0 0 0 15 0 0 0 0 0 0 + 4.5668 13.0282 46.9407 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5135 13.2244 45.6205 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7785 12.6227 44.6441 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.5228 11.3830 44.9566 O 0 0 0 0 0 15 0 0 0 0 0 0 + 4.6980 12.8083 43.3387 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1784 11.8302 42.2405 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.6539 10.9799 41.3860 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5841 13.4067 40.4562 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6158 14.2943 39.4524 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.2522 15.2306 36.9297 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.0018 16.8794 37.3377 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 1 0 0 0 + 2 26 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 1 1 0 0 0 + 6 7 1 0 0 0 0 + 7 25 1 0 0 0 0 + 7 8 1 1 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 21 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 18 1 0 0 0 0 + 13 14 1 0 0 0 0 + 17 15 3 0 0 0 0 + 19 18 1 0 0 0 0 + 23 22 3 0 0 0 0 + 24 10 1 0 0 0 0 + 25 8 1 0 0 0 0 + 25 24 1 1 0 0 0 + 26 27 1 1 0 0 0 + 26 6 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 26 28 0 0 1 0 0 0 0 0999 V2000 + 2.9228 16.6902 42.1258 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6156 15.6268 42.2449 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6664 14.5151 42.3666 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.7844 13.7921 41.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1412 14.1152 40.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9147 13.5082 39.5631 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2780 13.8870 38.1608 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.0286 14.8536 37.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3597 15.1264 36.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1634 14.1870 35.5468 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.9354 14.7666 34.1387 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.4065 15.6384 33.9448 N 0 0 0 0 0 2 0 0 0 0 0 0 + 0.6113 16.5579 34.4206 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.1063 16.0536 35.5943 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.7411 18.1240 35.8046 Cl 0 0 0 0 0 15 0 0 0 0 0 0 + 2.1756 15.6148 38.7622 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8019 15.0894 39.8650 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3024 12.7518 41.7602 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7916 12.2838 43.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4935 11.1455 43.4532 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.6683 10.9217 44.9990 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.4047 11.5241 45.9373 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0151 12.4777 45.5870 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5880 12.9222 44.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0005 14.1234 43.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0448 14.7989 44.9185 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 3 2 1 6 0 0 0 + 3 25 1 0 0 0 0 + 4 18 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 16 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 9 2 0 0 0 0 + 16 17 2 0 0 0 0 + 17 5 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 24 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 24 1 0 0 0 0 + 25 26 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 21 0 0 1 0 0 0 0 0999 V2000 + 3.3340 12.7837 39.7154 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8696 14.0147 39.7792 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6046 14.5115 40.4436 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.2921 14.4715 41.1621 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0274 15.2076 41.3132 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.6916 16.3341 40.8501 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1718 17.5332 40.8613 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9451 17.1725 41.3997 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.5780 18.4580 40.9591 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7100 20.2848 39.9520 C 0 0 0 0 0 15 0 0 0 0 0 0 + 6.7526 21.0288 41.4056 N 0 0 0 0 0 15 0 0 0 0 0 0 + 7.9032 17.5616 42.0434 C 0 0 0 0 0 15 0 0 0 0 0 0 + 9.2016 13.4389 42.3415 N 0 0 0 0 0 15 0 0 0 0 0 0 + 7.0516 18.3623 40.2421 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3647 16.9297 42.3249 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.6853 15.4941 41.2240 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2731 13.4218 42.2577 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2981 13.0814 42.7666 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0360 12.9321 43.4342 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1001 12.8060 44.4005 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3574 13.6657 44.8409 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7085 15.0425 44.6397 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2718 14.7950 43.4285 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.7350 15.0535 41.0030 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.5926 15.8472 40.4143 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 3 2 1 1 0 0 0 + 3 24 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 6 0 0 0 + 6 7 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 15 1 1 0 0 0 + 9 8 1 0 0 0 0 + 14 9 1 0 0 0 0 + 16 5 1 0 0 0 0 + 16 8 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 23 21 1 0 0 0 0 + 25 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 28 0 0 1 0 0 0 0 0999 V2000 + 2.6964 15.8951 41.3802 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8677 15.2295 41.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3620 14.1129 42.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9846 13.1313 42.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2048 12.9998 40.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7655 13.6582 40.0157 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0963 13.3530 38.6418 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.6777 12.3768 37.9389 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.0740 11.6695 36.5380 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4176 11.0165 35.6304 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3105 10.6676 34.5021 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.8774 11.0294 34.6973 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6852 11.8331 35.7595 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6687 12.6759 38.4961 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.9834 12.4185 40.1527 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5242 12.3217 42.9713 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3771 12.2132 44.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8058 11.3374 45.2681 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6185 11.4944 46.6976 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8556 12.3297 47.2331 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4242 13.1403 46.3261 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6292 13.1458 44.8234 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1459 14.0719 44.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2603 15.1016 44.5607 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 3 0 0 0 0 + 2 3 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 16 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 1 0 0 0 + 8 9 1 6 0 0 0 + 8 14 1 0 0 0 0 + 8 7 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 9 1 0 0 0 0 + 14 7 1 0 0 0 0 + 14 15 1 1 0 0 0 + 15 5 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 22 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 22 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 1.4441 7.0711 35.4439 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.0893 8.0918 36.1578 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9205 9.3859 36.7711 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9257 9.6162 37.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2299 10.5669 38.5406 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.4633 11.6955 38.7415 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8869 12.4607 39.8310 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6477 12.1313 40.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8105 12.9106 42.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5064 12.2436 43.0290 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4814 12.6606 44.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2203 12.1023 45.3429 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0612 12.5173 46.6794 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3617 13.5803 47.0823 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8755 14.2184 46.0649 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7809 13.8199 44.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3176 14.5871 43.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8286 15.9070 43.9737 O 0 0 0 0 0 1 0 0 0 0 0 0 + 3.3862 14.1371 42.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7460 14.8921 41.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0253 15.4818 40.6848 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4154 11.0839 40.4799 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3700 10.3648 39.3022 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8140 8.5251 36.9166 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3784 7.7384 36.0699 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 6 0 0 0 + 5 6 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 19 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 16 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 2 0 0 0 0 + 19 17 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 3 0 0 0 0 + 22 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0 0 0 0 3 0 0 0 0 0 0 + 4.8660 12.4455 46.7462 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3933 13.4168 46.0469 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1245 13.3691 44.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6352 14.3997 43.9286 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4386 15.5504 44.6630 O 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4360 14.3200 42.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8979 15.4669 41.8704 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3304 16.2727 41.2991 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4937 11.7871 39.8820 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8710 11.3743 38.7067 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 8 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 27 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 23 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 20 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 21 22 1 0 0 0 0 + 23 21 1 0 0 0 0 + 24 23 1 0 0 0 0 + 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12.0642 42.4792 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8122 13.3157 42.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4246 14.0624 41.5206 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4399 13.2479 40.2747 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 17 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 13 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 10 2 0 0 0 0 + 17 5 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 3 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 20 22 0 0 0 0 0 0 0 0999 V2000 + 3.3526 16.3406 41.5237 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.1416 15.1275 41.1497 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4853 14.1967 42.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5332 14.3503 43.4226 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9871 13.3207 44.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8792 13.4655 45.5449 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2986 12.4512 46.4266 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9645 11.4699 45.9114 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0759 11.2099 44.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6971 9.9704 44.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2982 9.0850 45.0002 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.9111 7.9210 44.5883 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.9393 7.6855 43.2769 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.5161 8.5051 42.3777 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8443 9.5468 42.8371 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4853 12.1733 43.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2863 12.0205 42.3489 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7053 12.9318 41.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4393 12.6525 40.2132 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7352 11.3740 39.8336 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 10 2 0 0 0 0 + 16 5 1 0 0 0 0 + 16 9 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 3 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 21 23 0 0 0 0 0 0 0 0999 V2000 + 2.9432 15.4526 45.5003 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.0531 15.2136 44.0176 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6118 13.9338 43.8382 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9759 13.1524 44.9296 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6101 11.9433 44.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1035 11.2824 45.8487 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7959 10.2073 45.7147 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0110 9.6903 44.4595 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.5366 10.2768 43.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7885 9.6388 42.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4477 10.0368 40.8503 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.8172 9.4910 39.6309 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.4912 8.4238 39.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9309 8.0264 38.2910 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.7926 7.7657 40.8532 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3339 8.3754 41.9630 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8349 11.4650 43.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3604 12.2398 42.4345 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7812 13.4779 42.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3639 14.2936 41.5608 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4806 13.6039 40.3026 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 17 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 13 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 15 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 10 1 0 0 0 0 + 17 5 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 3 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 26 0 0 0 0 0 0 0 0999 V2000 + 2.7864 15.8521 46.4224 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.7806 15.7350 45.0570 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3002 14.5422 44.5664 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7407 13.5468 45.4193 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3074 12.3565 44.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7894 11.4848 45.8310 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3926 10.3294 45.3629 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4792 10.1191 44.0767 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9132 10.9311 43.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9894 10.5558 41.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7163 9.4443 41.2804 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.5711 8.9450 39.9823 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9553 9.7086 39.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8262 9.0639 37.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6742 10.0234 36.7170 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8742 7.9791 37.6862 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7732 8.4009 37.2457 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5784 10.9348 39.3203 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5930 11.2523 40.6359 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3325 12.1275 43.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8185 13.1349 42.7446 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3529 14.3554 43.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9583 15.3556 42.3937 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0800 15.0560 41.0234 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 20 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 18 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 17 14 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 10 2 0 0 0 0 + 20 5 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 3 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 22 24 0 0 1 0 0 0 0 0999 V2000 + 2.4219 16.3295 43.6805 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.7592 15.5487 42.5949 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3157 14.3673 42.9435 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4793 13.9600 44.2733 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0923 12.7770 44.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1833 12.4478 45.8404 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8154 11.3483 46.2380 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3853 10.5596 45.2859 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.2618 10.8169 43.9367 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7990 9.8311 42.9797 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.0224 10.0141 41.7040 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.4993 9.0750 40.7759 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.8775 7.9395 41.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2646 6.8210 40.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5175 5.9678 39.6216 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9496 7.7598 42.6178 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5671 8.7745 43.4136 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5278 11.9571 43.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3228 12.3805 42.2833 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6804 13.5490 41.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4007 13.9133 40.6969 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7683 12.8637 39.7189 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 17 1 0 0 0 0 + 10 9 1 1 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 16 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 3 0 0 0 0 + 16 17 1 0 0 0 0 + 18 9 1 0 0 0 0 + 18 5 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 19 1 0 0 0 0 + 20 3 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 21 23 0 0 1 0 0 0 0 0999 V2000 + 2.5575 14.3381 38.8649 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.8429 12.8202 39.1024 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4213 12.6650 40.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4657 13.5525 41.3578 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1118 13.2058 42.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9340 13.5904 43.7441 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6947 13.2852 44.9016 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6504 12.5852 44.5350 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.8606 11.7857 43.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9540 10.6723 43.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7683 10.6118 44.2940 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.6507 9.4890 44.3623 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.8186 9.1899 43.6128 C 0 0 1 0 0 3 0 0 0 0 0 0 + 10.0457 8.7613 43.9080 N 0 0 0 0 0 1 0 0 0 0 0 0 + 8.0104 8.9549 42.6908 N 0 0 0 0 0 2 0 0 0 0 0 0 + 7.1270 9.9306 42.4365 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9557 12.1641 42.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6555 11.1939 41.3731 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8640 11.4952 40.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4612 10.3411 39.5706 O 0 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6.2623 10.1012 42.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9960 10.1144 41.2675 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.6531 9.3569 40.3163 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.7896 8.7135 40.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6265 8.0647 39.7357 N 0 0 0 0 0 2 0 0 0 0 0 0 + 7.9443 7.9059 38.4160 C 0 0 0 0 0 3 0 0 0 0 0 0 + 8.2557 6.7462 38.0452 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.3937 7.3953 37.5224 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.1655 8.6768 41.9700 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4303 9.3619 42.8619 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7370 11.9542 43.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3383 12.4150 42.1386 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6720 13.5809 41.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3001 14.0365 40.6522 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4667 13.0253 39.6715 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 19 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 18 2 0 0 0 0 + 14 13 1 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24 26 0 0 0 0 0 0 0 0999 V2000 + 2.5230 15.8405 44.8906 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.7026 15.4421 43.5744 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3713 14.2006 43.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7633 13.4738 44.5890 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4769 12.2791 44.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8871 11.6667 45.5667 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6510 10.5450 45.4538 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9675 10.0608 44.2432 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.4898 10.6052 43.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8573 10.0105 41.7855 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9041 9.0673 41.7301 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.2506 8.4708 40.5614 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.6050 8.9050 39.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9869 8.4356 38.1938 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5237 7.1163 38.1298 C 0 0 0 0 0 3 0 0 0 0 0 0 + 8.7686 7.0462 38.6230 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.9987 5.9846 39.0079 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.7810 9.8573 39.3916 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5145 10.3788 40.6123 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7355 11.7876 43.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2500 12.5174 42.1200 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5797 13.7321 42.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1587 14.4518 41.1517 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3803 13.8610 39.9533 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 20 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 18 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 17 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 10 2 0 0 0 0 + 20 5 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 3 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 0 0 0 0 0 0999 V2000 + 2.5746 15.9684 44.7412 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.7352 15.6821 43.3218 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3980 14.3896 43.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7151 13.6018 44.3046 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3632 12.3650 44.1824 C 0 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39.6965 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 21 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 19 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 14 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 10 2 0 0 0 0 + 21 5 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 3 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 27 0 0 0 0 0 0 0 0999 V2000 + 4.0355 13.3223 47.5842 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2288 12.4386 46.7350 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1942 12.7335 45.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7594 13.8413 44.7875 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5833 13.9928 43.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2010 15.0215 42.8861 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0300 15.2832 41.5279 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3186 14.2703 40.7460 C 0 0 0 0 0 3 0 0 0 0 0 0 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45.5879 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.3654 13.5501 45.3829 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0351 13.7343 44.1483 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.2675 13.1563 43.7102 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.6258 13.0040 42.3298 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.8449 13.8455 41.3855 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6886 14.0251 41.6886 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.6825 14.0802 40.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9143 14.8354 39.3612 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6450 15.4677 38.6992 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2223 14.5879 38.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3956 14.9049 37.2215 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1.5209 15.3310 36.1724 C 0 0 1 0 0 3 0 0 0 0 0 0 + 0.5690 15.7929 35.6866 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.2175 16.9498 34.4067 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.5407 16.9992 34.1614 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.5496 15.8470 35.1394 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.2535 13.4313 38.9900 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9167 13.5464 40.2458 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3309 13.6121 43.0003 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.3211 13.3065 43.3065 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5171 12.1868 44.3392 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.8934 10.5232 44.1397 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6654 9.9614 42.7429 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 1 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 1 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 6 0 0 0 + 9 22 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 20 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 1 0 0 0 + 16 15 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 17 1 1 0 0 0 + 19 16 1 0 0 0 0 + 19 15 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 10 2 0 0 0 0 + 22 23 1 1 0 0 0 + 22 5 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 6 0 0 0 + 24 3 1 0 0 0 0 + 26 25 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 26 0 0 1 0 0 0 0 0999 V2000 + 3.2565 12.7367 47.3354 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.6586 12.6276 46.2455 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4067 12.9764 45.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1578 13.4800 45.1680 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9094 13.5020 43.9183 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.0931 13.0488 44.0888 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.5723 13.5042 42.7072 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9639 13.6325 41.2933 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7535 13.5326 41.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9007 13.1553 39.9452 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.0595 12.3910 38.9030 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3515 12.4573 37.7247 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2864 13.4087 37.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7521 13.4876 36.5516 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9884 14.3346 36.4008 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.3792 14.2955 35.0830 C 0 0 0 0 0 1 0 0 0 0 0 0 + 0.4233 14.8151 34.3343 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.3281 15.6296 34.7041 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.8980 13.9176 38.7216 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7038 13.5494 39.7456 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2770 13.5419 42.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2081 13.2423 42.8907 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9817 12.3899 43.9330 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.8977 11.1547 44.0733 O 0 0 0 0 0 0 0 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11.0535 42.9603 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6728 10.5995 44.1773 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.2824 11.2352 45.2923 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6343 12.3657 45.2016 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3291 12.8419 44.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6624 14.0152 44.0119 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3748 14.6728 42.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7121 15.8483 42.8214 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6595 16.2340 44.2242 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5955 14.0389 41.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1496 14.6228 40.4760 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3683 13.8030 39.3247 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1937 12.8140 41.6807 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6361 12.2348 42.8442 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8135 9.3367 41.9289 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.3540 8.6168 41.0446 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 24 2 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 23 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 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37.2331 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6571 8.9499 36.4880 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3530 8.3910 36.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7905 8.5806 37.6649 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1898 8.2051 36.4068 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5577 7.4082 35.7439 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1811 10.1086 38.7499 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3845 10.5350 40.0450 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0004 11.4850 42.9491 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3475 12.3493 42.0569 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7221 13.5180 42.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2491 14.4185 41.4711 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2751 14.0060 40.1479 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 22 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 1 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 20 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 1 0 0 0 0 + 19 16 1 0 0 0 0 + 20 21 1 0 0 0 0 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35.5769 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.9096 4.0386 36.0051 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1124 4.4774 37.1836 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7224 5.8590 37.1218 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.4417 6.6102 35.8443 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.9929 7.9106 36.4630 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.8714 8.4474 37.0006 N 0 0 2 0 0 0 0 0 0 0 0 0 + 6.0492 9.0087 38.3854 C 0 0 2 0 0 3 0 0 0 0 0 0 + 7.1932 8.7684 39.4200 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.7779 8.8858 40.7238 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.7125 9.8247 41.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4909 10.4126 42.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2285 9.9413 43.3868 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.0530 10.3766 44.6669 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2636 11.4308 44.9281 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6473 12.0287 43.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9305 13.2223 44.1248 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4357 14.0052 43.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8166 15.2061 43.3626 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6574 15.3713 44.8220 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5967 13.6259 41.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1568 14.4292 40.8326 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2748 13.8651 39.5651 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1570 12.3938 41.5548 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7191 11.5983 42.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9680 10.1469 39.9331 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9074 9.6683 38.7139 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3893 7.8770 36.8121 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3504 6.4825 37.2410 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 6 0 0 0 + 4 29 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 7 6 1 1 0 0 0 + 7 8 1 0 0 0 0 + 8 27 1 0 0 0 0 + 8 9 1 1 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 25 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 2 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 20 1 0 0 0 0 + 21 18 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 21 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 16 1 0 0 0 0 + 26 11 2 0 0 0 0 + 27 26 1 0 0 0 0 + 28 7 1 0 0 0 0 + 28 29 1 0 0 0 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34.4310 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.2611 6.3960 32.9755 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0892 5.6743 32.1139 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3848 5.0526 32.8876 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9694 5.6632 34.0711 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1543 5.9601 35.1092 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7336 8.0314 36.1879 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9068 8.4510 37.0219 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5579 9.8842 39.1053 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7171 10.4047 40.2900 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6124 11.5746 43.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0329 12.5127 42.1786 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5033 13.7503 42.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1140 14.6988 41.6872 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1944 14.2553 40.3585 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 29 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 27 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 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44.9683 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.7025 15.7229 43.6211 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3499 14.4788 43.6138 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6832 13.7987 44.7732 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3867 12.5759 44.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7822 11.9922 45.8300 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5099 10.8606 45.7953 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9185 10.3887 44.6068 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.4815 10.8924 43.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9029 10.2469 42.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0463 9.4530 42.1113 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.4529 8.8125 41.0099 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6320 8.9095 39.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0140 8.0793 38.8108 N 0 0 0 0 0 2 0 0 0 0 0 0 + 8.1694 7.2152 39.0732 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.5125 5.9999 38.5968 C 0 0 0 0 0 1 0 0 0 0 0 0 + 8.8536 6.5925 38.9586 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.5570 9.7301 39.8372 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8377 9.9196 38.5992 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4976 10.4884 38.4453 C 0 0 0 0 0 2 0 0 0 0 0 0 + 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11.0883 45.6647 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0240 11.0910 44.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4750 9.9759 43.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0148 9.4663 42.4165 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5429 8.4794 41.4812 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.2919 7.8847 41.9152 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.5719 8.0459 43.1921 C 0 0 1 0 0 3 0 0 0 0 0 0 + 7.3233 6.8392 43.6093 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.2433 9.0713 43.7848 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3487 12.2050 43.9144 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0573 12.7017 42.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3137 12.0060 41.5598 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 23 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 12 10 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 20 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 6 0 0 0 + 18 20 1 0 0 0 0 + 21 13 1 0 0 0 0 + 21 9 1 0 0 0 0 + 22 6 2 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40.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4287 11.3296 39.2635 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3041 10.2927 39.7202 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4740 11.6804 41.6115 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1910 12.4913 42.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4084 12.1016 43.9517 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7982 8.7373 44.2134 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 6 0 0 0 + 3 24 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 24 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 10 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 22 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 21 2 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 8 1 0 0 0 0 + 23 12 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 23 26 0 0 0 0 0 0 0 0999 V2000 + 6.0410 9.7341 40.1562 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.0109 10.4475 39.5304 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5974 11.4572 40.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9111 12.4413 39.9170 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5929 13.4833 40.7612 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6690 13.3372 42.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1214 14.2303 43.0761 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2233 14.0053 44.3105 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9018 12.9690 44.8064 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1497 12.5143 46.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7334 13.0937 47.3346 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.8442 11.3521 45.9995 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0890 11.1450 44.7401 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9099 10.0461 44.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4746 8.4352 44.4198 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8846 7.9301 43.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1586 6.5903 43.3138 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.6959 8.8676 43.1898 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1647 10.1161 43.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8494 11.3070 43.1883 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4972 12.0958 43.9591 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3769 12.2340 42.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8620 11.3267 41.7068 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 23 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 22 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 12 10 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 16 2 0 0 0 0 + 19 14 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 13 1 0 0 0 0 + 21 9 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 23 26 0 0 0 0 0 0 0 0999 V2000 + 3.5137 12.5488 39.0481 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.3473 13.8442 39.6344 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5598 13.8153 40.9823 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2399 14.8430 41.5997 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0891 14.7416 42.9843 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5842 13.6709 43.6712 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6209 13.5739 45.0291 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1845 12.6538 45.5887 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7749 11.6942 44.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4448 10.5309 45.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6738 10.0908 46.6909 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.8362 9.8529 44.2587 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3977 10.4949 43.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6697 9.8793 41.9071 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0607 10.3531 40.7654 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.2209 9.7318 39.5504 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.0390 8.5906 39.4326 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.7249 8.1461 40.5337 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.6266 8.7875 41.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7000 8.5326 42.8275 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.7454 11.6364 43.5577 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1559 12.6852 42.8606 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0422 12.7440 41.5571 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 23 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 9 10 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 10 1 0 0 0 0 + 13 21 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 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C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.8744 9.7074 42.5044 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.4799 8.3817 42.5574 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1433 7.4351 41.9783 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3785 7.9392 43.2932 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.6745 8.8292 43.9325 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7905 8.3020 44.8793 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4575 12.1651 44.0088 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2471 12.5328 42.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6509 11.7534 41.6748 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 24 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 23 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 12 10 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 20 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 17 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 22 13 1 0 0 0 0 + 22 9 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 23 26 0 0 0 0 0 0 0 0999 V2000 + 5.2634 10.0913 39.6782 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4411 11.2105 39.2682 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2904 11.9933 40.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5572 13.1258 40.2259 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2664 13.9176 41.3023 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6098 13.4747 42.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1652 14.2037 43.6939 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4638 13.7704 44.8705 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2244 12.6644 45.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6362 12.0114 46.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4713 12.3298 47.5532 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.3374 10.8506 45.7827 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3767 10.8386 44.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0071 9.8198 43.6596 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4409 8.5629 43.6609 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.0024 7.5416 43.0883 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.9673 7.6915 42.2472 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.6278 8.9484 42.1704 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.1548 10.0480 42.9371 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9932 11.5064 43.0024 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6924 11.9313 43.9662 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3558 12.3016 42.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6940 11.5374 41.6382 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 23 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 22 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 12 10 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 14 2 0 0 0 0 + 21 13 1 0 0 0 0 + 21 9 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 27 0 0 0 0 0 0 0 0999 V2000 + 5.0002 10.9986 39.2991 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2346 12.2486 39.2747 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0814 12.7429 40.5574 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4698 13.9361 40.6486 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1780 14.4189 41.9037 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5597 13.7124 43.0231 C 0 0 0 0 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47.4617 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.3375 10.8085 45.5464 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3488 10.9409 44.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9323 9.9692 43.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3623 8.7636 43.2098 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.8551 7.8690 42.4388 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.9776 8.1346 41.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8489 7.4257 40.9453 F 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5078 9.2421 41.7645 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.1021 10.3025 42.6077 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9068 11.7618 42.7808 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6775 12.0782 43.8411 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3036 12.5577 42.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6848 11.9602 41.4892 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 24 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 12 10 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 19 2 0 0 0 0 + 17 16 1 0 0 0 0 + 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5.7556 7.8138 41.9689 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.3013 7.0221 40.1206 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9534 8.0689 41.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3863 9.0754 42.1385 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.9692 10.0010 42.7439 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2202 11.6226 43.1535 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6204 12.0267 43.7963 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2903 12.5399 42.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6549 11.9288 41.4616 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 24 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 12 10 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 16 1 0 0 0 0 + 18 19 2 3 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 14 2 0 0 0 0 + 22 13 1 0 0 0 0 + 22 9 1 0 0 0 0 + 23 6 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 0 0 0 0 0 0999 V2000 + 5.5936 6.2696 43.6793 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.3914 6.6933 43.4440 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4237 8.0377 43.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7282 8.5616 43.2672 C 0 0 0 0 0 3 0 0 0 0 0 0 + 8.0828 9.8277 43.1731 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.2557 10.7320 43.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4790 12.0360 43.4163 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8566 10.2178 44.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9933 11.1698 44.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6792 11.2742 45.9837 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0646 12.4994 46.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7342 13.0170 47.4863 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8279 13.0841 44.9478 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1183 14.1209 44.5874 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9647 14.4382 43.3759 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6033 13.7017 42.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4895 14.0248 41.0324 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8812 13.1467 40.0595 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6392 12.1005 40.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1866 11.3348 39.4185 O 0 0 0 0 0 0 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12.5079 42.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8162 12.0070 43.8382 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3289 8.7326 43.4127 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 3 1 0 0 0 0 + 4 26 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 7 1 1 0 0 0 + 9 26 1 0 0 0 0 + 10 9 1 6 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 12 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 19 1 0 0 0 0 + 20 23 2 0 0 0 0 + 21 22 1 0 0 0 0 + 21 20 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 17 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 10 1 0 0 0 0 + 25 14 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 27 31 0 0 1 0 0 0 0 0999 V2000 + 5.2417 11.8191 39.2666 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3885 12.7629 39.1636 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0119 13.1105 40.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4503 14.3396 40.5002 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2147 14.8664 41.7283 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3652 14.0759 42.8385 C 0 0 0 0 0 0 0 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11.9844 42.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8875 13.2338 42.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5442 13.8207 44.0936 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8871 13.2090 45.1917 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5495 12.0477 45.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0995 11.3071 46.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2117 11.4979 47.5828 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.7108 10.1814 45.6409 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5540 10.2439 44.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0514 9.2589 43.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6303 9.3907 42.2159 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.9965 8.5034 41.3086 N 0 0 0 0 0 2 0 0 0 0 0 0 + 7.1330 7.3814 41.7530 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.5675 7.0060 42.9472 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.0727 7.9580 43.7355 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.5324 7.3985 44.9011 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.8957 11.4226 43.9755 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 8 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 23 1 0 0 0 0 + 8 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46.7492 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.9876 9.2571 44.3494 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7197 9.8126 43.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1725 9.1490 41.9516 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6727 9.5114 40.7311 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.1394 8.8076 39.5969 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.0709 7.9219 39.5707 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5106 7.5091 40.7821 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.0595 8.0450 41.9972 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6230 7.4300 43.2512 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.0429 11.0118 43.3853 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 8 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 23 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 14 12 1 0 0 0 0 + 15 23 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 21 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 23 11 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 23 26 0 0 0 0 0 0 0 0999 V2000 + 2.9756 16.4734 40.5301 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.0125 15.7535 41.8423 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3771 14.4913 41.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4832 13.9996 40.3924 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8195 12.6821 40.2605 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1866 11.9224 41.2428 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1725 12.4311 42.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6532 13.6751 42.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4491 14.1018 44.0265 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8112 13.3472 45.0108 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3875 12.2081 44.8096 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9504 11.3194 45.6918 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1270 11.3638 47.1274 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.4904 10.2433 45.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2489 10.4565 43.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6677 9.4581 42.7166 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3783 9.5484 41.4202 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.8190 8.5604 40.5398 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.5979 7.5391 40.9704 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.8736 7.3834 42.2333 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4278 8.3241 43.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8678 8.0333 44.4469 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.6309 11.6972 43.5366 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 8 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 23 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 14 12 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 21 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 19 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 23 15 1 0 0 0 0 + 23 11 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 23 26 0 0 1 0 0 0 0 0999 V2000 + 6.4901 8.8539 47.2825 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.8843 9.6384 46.7959 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0195 9.6569 45.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6233 8.8621 44.4360 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.7782 9.2740 43.2998 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.9019 10.2561 42.8572 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.2636 11.0388 43.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3859 10.8443 44.9862 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6962 11.7114 45.9648 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1601 12.6212 45.6205 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9666 13.0370 44.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4646 14.0743 43.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8128 15.1342 44.0071 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7150 13.8930 42.1769 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3223 12.7378 42.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4855 12.3119 40.7387 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.1792 11.2706 40.5548 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2762 10.8159 39.1502 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6810 11.1321 38.4441 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7692 12.4816 38.6008 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2179 13.0515 39.6756 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.6518 14.4936 39.8950 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5974 12.1751 43.2625 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 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4.6074 12.3262 45.9351 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4009 12.9310 47.2680 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.1865 11.1541 45.6519 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1889 11.0367 44.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7238 9.8182 43.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8066 9.6341 42.3735 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.6284 8.6044 41.7839 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.0584 7.5704 42.5812 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.7237 7.5719 43.8958 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.1515 8.6906 44.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1064 8.5229 46.1142 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6244 12.1440 43.6945 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 8 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 23 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 14 12 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 16 21 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 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7.0777 43.3517 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.8581 7.1620 42.3324 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.5266 8.3834 41.9919 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.2360 9.4881 42.7936 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1080 11.0391 42.7363 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9436 11.5403 44.1416 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5505 12.0392 42.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6886 11.2781 41.7807 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 8 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 14 12 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 16 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 15 1 0 0 0 0 + 23 11 1 0 0 0 0 + 24 8 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 0 0 0 0 0 0999 V2000 + 3.8412 10.4208 38.2348 C 0 0 0 0 0 1 0 0 0 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13.9628 41.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8576 15.1717 41.4312 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7381 15.7296 40.0442 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7360 13.4307 42.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3672 14.0725 43.9283 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6938 13.5624 45.0473 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3875 12.4590 45.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8194 11.7312 46.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7362 12.0897 47.5505 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.4994 10.5724 45.6886 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4252 10.6546 44.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8695 9.5344 43.4906 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.4518 9.7122 42.0817 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.3032 7.5571 42.3264 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.6678 7.1186 42.5846 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.5215 7.6687 43.0121 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.6450 8.8410 43.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9023 9.5036 44.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8045 10.8305 44.1906 F 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6827 9.2850 43.8670 F 0 0 0 0 0 0 0 0 0 0 0 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42.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2288 14.2940 43.3631 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4818 13.8684 44.5460 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1029 12.7342 44.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4391 12.1437 45.9143 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2558 12.5841 47.2710 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.0825 10.9781 45.6447 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1110 10.7787 44.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7529 9.5932 43.7408 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8224 9.3815 42.3880 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.3160 8.3026 41.7561 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9542 7.4299 42.5379 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.9490 7.5046 43.8575 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.4344 8.6211 44.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5839 8.7651 45.9145 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4766 11.8839 43.7388 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1632 12.2399 42.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4124 11.4562 41.3283 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 8 2 0 0 0 0 + 6 5 1 0 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13.8066 44.2397 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9884 13.2511 45.3061 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6323 12.0521 45.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2488 11.3273 46.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3101 11.5854 47.6612 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.9218 10.2188 45.6629 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6325 10.2221 44.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1766 9.3439 43.3834 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.7204 9.3838 42.4480 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9209 7.5613 41.9811 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.6753 7.2067 41.5314 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.4671 7.9869 42.1708 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.8887 8.6807 43.3008 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.6892 7.7124 44.4235 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.9191 11.3922 44.1093 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 14 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 12 2 0 0 0 0 + 6 11 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 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0 0 0 3 0 0 0 0 0 0 + 4.8685 9.4869 39.7244 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5244 11.2521 41.8470 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3018 12.0958 42.9102 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7265 13.3505 42.7857 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2823 14.1240 43.8593 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6031 13.7328 45.0338 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3176 12.5910 45.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7682 11.9859 46.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6368 12.5126 47.7153 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.5181 10.8310 46.0044 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3859 10.6759 44.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9433 9.6076 43.9253 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0963 8.5027 43.6530 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.5558 7.4899 42.9373 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.6984 7.4618 42.3289 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5917 8.5818 42.5923 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.1898 9.5805 43.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1135 10.6461 43.8675 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.6689 11.7405 44.2122 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 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44.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1535 11.0157 44.8866 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9100 11.3647 46.1616 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2463 12.5522 46.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7957 13.1546 47.3499 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.0347 12.9482 44.8112 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3690 13.9558 44.2803 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2707 14.1040 43.0070 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7950 13.1309 42.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6170 13.1901 40.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9826 14.3040 40.2868 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7818 14.2190 38.8664 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9323 12.1010 39.9445 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5722 11.0568 40.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8268 10.0369 39.5994 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8854 10.9914 41.8394 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4568 12.0216 42.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6172 11.9575 44.0387 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 8 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 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6.1012 9.5978 44.5211 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.8769 10.3461 43.4335 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.3259 9.8056 42.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9513 10.2068 41.1068 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.4897 9.7104 39.9112 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.3576 8.6456 40.1082 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.8038 8.1681 40.9209 C 0 0 2 0 0 3 0 0 0 0 0 0 + 8.3153 6.9411 41.6030 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8162 9.4241 41.8128 C 0 0 2 0 0 3 0 0 0 0 0 0 + 7.7699 8.2895 43.5336 C 0 0 0 0 0 15 0 0 0 0 0 0 + 5.2868 11.5204 43.7679 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 6 0 0 0 + 3 9 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 2 0 0 0 0 + 15 13 1 0 0 0 0 + 16 17 1 1 0 0 0 + 16 25 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 20 1 0 0 0 0 + 19 23 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 1 0 0 0 + 21 23 1 0 0 0 0 + 23 17 1 1 0 0 0 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0 0 0 + 5.9860 9.1834 39.7561 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9204 8.1887 39.8018 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.2431 7.5496 40.9635 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.6512 8.0867 42.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1407 7.4533 43.3659 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.9735 11.2843 43.6015 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 9 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 7 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 24 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 12 13 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 13 1 0 0 0 0 + 16 24 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 20 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 17 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 12 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 27 0 0 1 0 0 0 0 0999 V2000 + 2.8751 16.6515 42.0127 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.1733 15.6148 42.9311 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6315 14.4571 42.4153 C 0 0 2 0 0 3 0 0 0 0 0 0 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5.9753 9.2178 43.3684 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.2185 8.2806 42.3104 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0989 7.2744 42.1192 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.0253 7.5785 42.8403 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.2567 8.8620 43.3690 C 0 0 1 0 0 3 0 0 0 0 0 0 + 8.5038 9.7059 43.6908 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.8591 11.4258 43.9063 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 9 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 7 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 23 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 15 13 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 21 1 0 0 0 0 + 17 16 1 1 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 6 0 0 0 + 23 16 1 0 0 0 0 + 23 12 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 27 0 0 1 0 0 0 0 0999 V2000 + 2.7760 14.4684 38.7182 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.0114 14.5240 40.0910 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5540 13.3371 40.5929 C 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10.8499 44.7913 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4449 12.0887 43.8703 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 9 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 7 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 24 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 15 1 0 0 0 0 + 13 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 22 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 1 0 0 0 + 19 18 1 0 0 0 0 + 19 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 12 1 0 0 0 0 + 24 16 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 27 30 0 0 0 0 0 0 0 0999 V2000 + 2.9741 14.8096 38.9369 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.0937 14.7804 40.3508 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6138 13.5531 40.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8900 12.4908 39.9726 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4957 11.3591 40.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8389 10.2689 39.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2772 10.4176 38.3048 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1160 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12.2045 38.6238 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5271 11.6179 41.9237 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3896 12.2807 43.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7158 13.5092 43.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3474 14.0924 44.3623 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6623 13.5001 45.4767 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3955 12.3583 45.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9222 11.5945 46.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8971 12.0450 47.8703 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.5897 10.4925 45.9963 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5275 10.6140 44.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2785 9.7776 43.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3432 10.3313 42.9129 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.9489 9.4386 42.1112 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.7289 8.1564 42.0127 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7759 7.6827 42.8182 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.0251 8.3997 43.6395 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0689 7.6812 44.4586 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.7659 11.7209 44.3519 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 12 1 0 0 0 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9.3873 44.9824 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8154 9.8849 43.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1351 9.2018 42.5700 C 0 0 1 0 0 3 0 0 0 0 0 0 + 7.3229 9.7640 41.5194 S 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0114 8.4661 40.4997 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0343 7.5777 40.9575 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6460 7.9605 42.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1077 7.0965 42.9626 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1770 11.0885 43.9294 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6199 11.9944 43.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5604 11.7429 41.7386 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 23 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 13 11 1 0 0 0 0 + 14 21 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 1 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 15 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 10 1 0 0 0 0 + 22 7 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 2 0 0 0 0 +M END 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43.3947 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8738 16.3777 44.9527 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5258 14.6018 41.8352 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3767 15.4824 40.8958 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4646 14.8305 39.6190 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.0575 13.3172 41.6856 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3176 12.4274 42.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1687 9.5390 41.1437 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.0165 9.2274 40.1285 C 0 0 2 0 0 3 0 0 0 0 0 0 + 8.2083 8.2872 40.2413 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 8 3 1 1 0 0 0 + 8 9 1 0 0 0 0 + 8 27 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 25 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 2 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 20 1 0 0 0 0 + 21 18 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 21 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 16 1 0 0 0 0 + 26 11 1 0 0 0 0 + 27 28 1 1 0 0 0 + 27 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6.2986 6.4836 38.0625 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.9313 5.5025 38.7803 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.5759 4.6136 38.0543 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0603 4.6811 36.8182 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4111 5.7403 36.4547 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4319 11.2818 38.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4454 12.1439 37.5270 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7336 11.6443 39.5794 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1910 12.3570 42.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6313 13.4427 41.8256 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3476 14.5775 42.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9572 15.6390 41.9040 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9087 15.5400 40.4522 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 27 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 6 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 24 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 6 0 0 0 + 15 17 1 0 0 0 0 + 15 14 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 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37.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9333 5.6221 36.3887 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.7012 4.2861 36.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0020 3.4910 37.5098 O 0 0 0 0 0 1 0 0 0 0 0 0 + 7.3523 4.2065 35.7072 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9604 7.9092 36.4322 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.7883 9.2288 37.1733 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0196 9.9026 39.7268 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6215 10.7570 40.7016 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0994 12.5285 42.7856 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8317 13.2336 43.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3189 12.7171 45.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8650 11.5421 45.1515 N 0 0 0 0 0 1 0 0 0 0 0 0 + 4.0163 13.1961 46.3112 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 24 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 6 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 22 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 21 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 1 1 0 0 0 + 12 13 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 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38.5756 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9484 14.6609 38.3472 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5551 15.2409 37.1855 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9964 16.6323 37.3306 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.9202 17.4982 36.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4256 17.1236 34.9097 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3679 18.0864 33.8651 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7628 19.3063 34.0132 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3673 19.7216 35.2985 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2491 18.8228 36.3910 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1778 16.7988 38.5795 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2547 15.6783 39.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4945 15.3403 40.4844 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 5 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 10 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 26 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 1 0 0 0 + 18 25 1 0 0 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2 0 0 0 0 0 0 + 2.3668 18.5688 32.8582 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1748 20.0942 32.8388 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8764 20.4986 33.7385 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4359 19.8911 34.9365 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6595 16.5700 36.7151 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8997 16.3867 38.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6744 15.2942 38.8250 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9726 12.3614 42.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7762 11.5453 41.1174 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1950 10.2281 41.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0103 9.3604 40.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9958 8.5070 39.5103 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8265 9.6048 39.1788 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.6581 9.7179 42.4076 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6716 10.5536 43.5067 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3402 11.8974 43.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3741 12.7309 44.5532 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5954 12.4717 45.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1138 11.4247 46.4572 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.4330 11.3082 47.7359 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1515 12.3721 48.5821 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5992 13.4583 48.1703 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3428 13.4954 46.8629 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 19 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 16 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 10 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 7 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 4 2 0 0 0 0 + 19 27 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 25 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 22 1 0 0 0 0 + 25 26 1 0 0 0 0 + 27 26 2 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 30 2 0 0 0 0 + 29 34 1 0 0 0 0 + 30 31 1 0 0 0 0 + 31 32 2 0 0 0 0 + 33 32 1 0 0 0 0 + 34 33 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 29 32 0 0 1 0 0 0 0 0999 V2000 + 4.7394 8.9228 43.4991 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.8471 9.0693 43.9514 N 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17.5177 35.6934 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4066 18.5530 34.6727 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2138 19.7631 34.7945 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8864 19.8758 35.8809 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7082 18.8486 36.9472 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9796 16.6223 38.9263 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4847 15.5794 39.7475 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.4302 14.9442 40.9995 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 6 2 0 0 0 0 + 11 9 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 12 1 0 0 0 0 + 15 14 1 1 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 6 0 0 0 + 18 17 1 0 0 0 0 + 18 28 1 0 0 0 0 + 20 21 1 6 0 0 0 + 20 19 1 0 0 0 0 + 20 27 1 0 0 0 0 + 21 26 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 24 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 2 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 1 6 0 0 0 + 29 15 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 29 29 0 0 1 0 0 0 0 0999 V2000 + 6.2478 12.7168 42.9114 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6996 12.4289 42.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0402 12.7013 40.7479 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8650 12.5852 40.0304 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7817 13.3308 40.7332 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3199 14.1584 39.9125 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.3874 14.5221 39.7648 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3375 15.2698 38.6454 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.5817 15.1882 37.5629 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4444 14.9934 36.0109 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1.8872 16.1330 35.5298 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.6997 16.7782 36.1802 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.2321 15.9797 37.5657 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.1593 15.4696 38.2118 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3814 14.5531 39.1913 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7183 12.4191 41.6057 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4127 11.9175 42.4029 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.5981 10.7532 43.1190 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.9536 9.3910 42.6691 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5442 8.8353 43.9480 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3962 9.4747 44.9782 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6916 10.6290 44.4399 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0807 11.6182 45.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6234 12.6296 44.8395 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6884 13.4747 45.9622 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.8452 13.3291 47.2060 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.5597 12.3813 47.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8756 11.8885 48.9832 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1016 11.4306 46.8107 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 17 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 16 1 0 0 0 0 + 6 5 1 0 0 0 0 + 9 14 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 8 1 0 0 0 0 + 15 7 3 0 0 0 0 + 17 16 1 6 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 6 0 0 0 + 18 22 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 21 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 29 2 0 0 0 0 + 24 23 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 2 0 0 0 0 + 27 28 1 0 0 0 0 + 29 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4.9361 11.6762 46.9463 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9412 11.5832 45.5561 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6716 10.6227 44.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5950 10.2171 45.6347 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.2682 9.2407 45.2962 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.7665 9.1790 44.1476 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.7560 9.2290 43.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0197 8.4744 42.3730 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.2201 8.1983 41.4993 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8861 8.8334 41.8116 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3400 9.7835 43.3205 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.6387 9.9113 43.8824 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 13 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 12 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 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4.0073 13.5081 43.1650 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.6917 13.7129 44.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1479 14.7846 45.1886 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1122 14.5136 46.6784 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6714 13.4559 46.8470 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0450 13.0337 45.6317 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7650 11.8508 45.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9391 11.2229 44.3826 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.9129 10.0830 44.2178 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.4152 9.6726 45.2144 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.8585 10.0209 46.4141 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1486 11.1903 46.6823 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8357 11.6213 47.8909 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6406 13.7665 42.1667 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7527 13.6250 38.6428 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 2 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 30 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 30 1 1 0 0 0 + 9 10 1 0 0 0 0 + 9 11 1 0 0 0 0 + 10 12 1 0 0 0 0 + 11 29 1 0 0 0 0 + 12 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45.8783 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.4378 9.2549 45.5719 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.8753 9.9446 44.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 19 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 18 1 0 0 0 0 + 6 17 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 16 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 15 12 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 24 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 34 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 2 0 0 0 0 + 27 28 2 0 0 0 0 + 27 26 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 30 2 0 0 0 0 + 29 34 1 0 0 0 0 + 30 31 1 0 0 0 0 + 31 32 2 0 0 0 0 + 33 32 1 0 0 0 0 + 34 33 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 29 32 0 0 1 0 0 0 0 0999 V2000 + 3.9112 15.2759 44.5153 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7533 14.4686 43.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4431 14.9734 42.2962 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3310 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35.8949 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.0236 19.0326 35.3384 S 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5141 17.4825 36.1954 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.1934 14.6774 37.7318 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0815 13.9091 38.8477 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0594 12.8946 39.2379 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.6333 12.5739 42.1479 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9390 11.8167 43.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 1 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 6 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 16 1 0 0 0 0 + 19 15 1 0 0 0 0 + 20 14 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 12 1 0 0 0 0 + 23 9 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 2 2 0 0 0 0 + 24 7 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 4.5462 10.2299 42.1092 C 0 0 0 0 0 1 0 0 0 0 0 0 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15.8074 38.2870 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.4548 14.4928 38.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3094 12.4717 38.2096 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.9231 11.2511 38.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2750 10.1441 38.1530 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5497 9.9944 42.7347 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5021 9.6667 42.2647 F 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5682 10.2940 43.6665 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 2 1 0 0 0 0 + 5 3 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 31 1 0 0 0 0 + 8 7 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 19 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 1 0 0 0 0 + 19 27 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 1 0 0 0 + 21 20 1 0 0 0 0 + 21 26 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 25 1 0 0 0 0 + 26 25 1 6 0 0 0 + 26 27 1 0 0 0 0 + 27 13 2 0 0 0 0 + 28 29 1 0 0 0 0 + 29 10 1 0 0 0 0 + 30 29 2 0 0 0 0 + 31 33 2 0 0 0 0 + 32 31 1 0 0 0 0 + 33 5 1 0 0 0 0 +M END 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38.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8707 15.0792 37.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9991 14.4160 36.8208 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3425 16.3041 36.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9076 16.7508 35.4356 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4960 17.9520 35.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4222 18.8386 34.1300 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2182 19.7868 33.9616 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0414 20.1880 35.1087 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9672 19.5348 36.3673 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1873 18.3945 36.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1518 17.2897 37.1175 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2465 13.4462 38.9670 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8354 13.0153 40.1707 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.9465 11.4992 44.0076 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 33 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 1 1 0 0 0 + 8 33 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 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14.8055 40.5040 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5093 14.0764 41.7531 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.0996 10.9245 42.9744 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.2236 10.3042 42.3470 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 31 1 1 0 0 0 + 4 5 1 1 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 7 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 17 28 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 27 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 21 26 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 24 2 0 0 0 0 + 24 25 1 0 0 0 0 + 26 25 2 0 0 0 0 + 26 27 1 0 0 0 0 + 28 29 2 0 0 0 0 + 29 14 1 0 0 0 0 + 30 6 1 0 0 0 0 + 31 30 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 35 0 0 1 0 0 0 0 0999 V2000 + 9.3076 10.2687 42.3666 O 0 0 0 0 0 1 0 0 0 0 0 0 + 8.6927 9.3066 43.1307 C 0 0 0 0 0 2 0 0 0 0 0 0 + 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43.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5457 12.6533 42.4945 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3682 13.2797 41.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9355 12.4449 40.1681 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4222 13.1448 39.1434 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6394 14.6541 39.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1460 15.2097 37.9045 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6236 16.3391 37.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4875 17.2325 37.7041 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4706 18.2155 36.7863 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2237 19.3912 36.7249 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3235 20.1067 35.4875 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5177 19.7053 34.4055 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6655 18.6847 34.5813 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7651 17.8897 35.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2395 16.6920 36.0408 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4929 15.2578 39.8267 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6227 14.6784 41.1663 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.9661 11.4231 42.6258 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1862 10.4404 43.7901 C 0 0 0 0 0 2 0 0 0 0 0 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0 + 1.5274 18.1767 35.8752 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9332 19.4683 35.3223 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2012 19.2540 34.3077 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.4752 20.0964 33.1413 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6132 19.9770 32.0280 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2771 18.2874 31.7064 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7403 17.3913 32.7022 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5811 18.0061 34.0878 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.6543 16.9342 34.9777 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7035 15.1516 39.3853 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3684 14.4827 40.3276 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.2560 11.9322 43.6812 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.7654 12.0793 44.2848 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.3923 11.6184 45.6288 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.7326 10.9611 46.3695 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.7178 10.7214 47.7758 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.8207 10.0425 48.0389 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6809 8.9241 46.3642 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6230 10.1541 45.3870 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.1951 10.5199 43.9295 C 0 0 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39.0907 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0268 12.1691 38.1923 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4394 13.4477 38.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6816 13.9131 37.0489 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3067 14.8516 36.8949 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.7954 15.8991 35.8917 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2180 15.9797 34.7670 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.5706 17.0892 33.9663 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2419 18.1688 34.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6378 19.1684 33.7038 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6110 20.0496 34.0749 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9360 19.9999 35.3609 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3819 19.0407 36.2499 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7398 17.9850 35.7063 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6286 16.9095 36.3629 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9480 14.2566 38.9586 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6817 13.8718 40.1365 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.2776 11.9783 43.6711 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.8565 11.5345 43.7572 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.8229 11.8385 45.4710 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4898 11.3374 46.4167 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.6144 10.8360 47.6800 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9671 10.4539 47.7467 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9851 9.7999 46.1884 O 0 0 0 0 0 1 0 0 0 0 0 0 + 5.6426 10.7991 45.5743 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.3310 11.0840 44.3200 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 23 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 3 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 21 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 20 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 19 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 5 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 31 1 0 0 0 0 + 25 30 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 1 0 0 0 + 27 28 2 0 0 0 0 + 30 29 1 1 0 0 0 + 30 26 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 35 0 0 1 0 0 0 0 0999 V2000 + 4.8967 14.4031 41.8732 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5660 13.0221 42.1079 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1994 12.1858 41.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3886 10.9797 40.9113 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5165 12.8499 39.9140 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.1690 12.2224 38.9243 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.8926 12.8235 38.3008 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9788 14.0974 37.9168 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.2417 14.7526 36.9252 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2877 15.5414 36.5218 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0577 16.7014 35.8658 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5733 17.1170 34.8213 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.0811 18.2675 34.3010 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9992 18.9761 34.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7342 19.8705 34.2682 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6939 20.5818 34.8543 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0055 20.3267 36.1438 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2489 19.3518 36.8240 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2680 18.6551 36.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8023 17.4847 36.6890 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5879 14.5705 38.6532 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5714 13.7489 39.4701 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9410 12.4919 43.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3240 11.0645 43.4547 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.8831 10.6863 44.7081 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.4773 11.5791 45.9600 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.4410 11.3356 47.2892 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8754 12.2735 47.8678 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7809 13.2428 46.8789 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0810 12.5805 45.6122 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9921 13.1029 44.3263 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 23 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 3 1 6 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 1 0 0 0 + 8 7 1 0 0 0 0 + 8 21 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 20 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 19 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 20 2 0 0 0 0 + 19 18 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 5 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 31 2 0 0 0 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37.2564 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1816 19.1215 38.2624 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7863 17.9018 38.7044 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6526 17.2150 38.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0775 16.0796 38.6694 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9915 11.8983 40.2811 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.4604 11.3989 41.5360 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8807 12.3859 44.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8958 12.6355 45.7441 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3804 13.7908 46.2491 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9055 14.8078 45.4941 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2464 14.6130 44.1883 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6071 13.4673 43.6210 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 23 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 3 1 6 0 0 0 + 6 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 6 0 0 0 + 11 20 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 19 1 0 0 0 0 + 15 14 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 2 0 0 0 0 + 21 7 1 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46.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9655 12.3925 44.6989 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 23 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 3 1 6 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 6 0 0 0 + 8 7 1 0 0 0 0 + 8 21 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 19 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 11 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 5 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 31 2 0 0 0 0 + 24 25 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 2 0 0 0 0 + 29 28 1 0 0 0 0 + 30 26 1 0 0 0 0 + 30 29 2 0 0 0 0 + 31 30 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 28 31 0 0 0 0 0 0 0 0999 V2000 + 7.1568 9.9119 40.2382 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.3643 9.1192 39.8810 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1086 9.4917 39.9948 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2936 8.7389 40.3642 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5454 10.7110 39.9174 C 0 0 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5.6684 40.7050 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.9080 5.3357 40.2416 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.5820 6.1775 40.5222 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.2474 7.4937 40.2029 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 23 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 3 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 21 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 20 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 19 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 5 2 0 0 0 0 + 23 28 2 0 0 0 0 + 24 23 1 0 0 0 0 + 24 25 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 25 1 0 0 0 0 + 28 27 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 33 0 0 1 0 0 0 0 0999 V2000 + 4.3834 9.1628 40.4047 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5130 10.3265 41.1097 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0659 10.1069 42.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3831 9.0767 42.8823 O 0 0 0 0 0 0 0 0 0 0 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30 34 0 0 1 0 0 0 0 0999 V2000 + 3.4825 11.8709 40.8310 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.0527 13.2211 41.0233 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0973 13.0129 41.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0553 13.3826 41.5431 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0341 12.2822 43.1130 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.2955 11.1747 43.2277 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8091 10.1778 44.2239 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2048 10.7371 45.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0362 10.4188 46.8021 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2794 11.1201 47.7029 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.8288 11.8845 47.0064 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6708 11.6518 45.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7581 12.2949 44.0768 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8423 14.2178 40.1137 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.7687 13.9953 39.1926 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4536 15.0013 38.3574 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9593 15.9578 38.2150 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.8754 16.9463 37.2478 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3446 16.6120 36.1246 C 0 0 0 0 0 2 0 0 0 0 0 0 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13.1252 41.2386 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0346 12.3730 43.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0720 11.3867 43.4642 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.2228 10.8990 44.8644 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.2819 11.3168 45.8986 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2460 11.0324 47.2667 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6132 11.6758 47.8697 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7354 12.7616 46.9758 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6302 12.0678 45.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3561 12.5119 44.0186 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8062 13.3512 39.1668 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.0354 14.0877 38.4772 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8612 19.0554 35.5276 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 1 0 0 0 + 2 28 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 28 1 0 0 0 0 + 6 7 1 1 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 27 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 17 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 18 2 0 0 0 0 + 17 25 1 0 0 0 0 + 18 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19.6909 34.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1852 19.1747 36.0813 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0062 15.8153 39.3963 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9236 14.7436 40.0037 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 1 0 0 0 + 9 13 3 0 0 0 0 + 12 11 3 0 0 0 0 + 14 7 1 0 0 0 0 + 15 5 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 2 1 1 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 6 0 0 0 + 19 18 1 0 0 0 0 + 19 32 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 31 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 + 25 30 1 0 0 0 0 + 26 25 2 0 0 0 0 + 27 26 1 0 0 0 0 + 27 28 2 0 0 0 0 + 28 29 1 0 0 0 0 + 29 30 2 0 0 0 0 + 30 31 1 0 0 0 0 + 32 33 1 0 0 0 0 + 33 16 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 33 35 0 0 1 0 0 0 0 0999 V2000 + 6.3608 13.7979 44.0728 C 0 0 0 0 0 15 0 0 0 0 0 0 + 6.7352 12.3456 41.9039 N 0 0 0 0 0 1 0 0 0 0 0 0 + 7.3914 11.3371 42.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 + 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0 0 0 3 0 0 0 0 0 0 + 3.8326 20.0544 35.7843 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1545 18.9941 36.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0306 18.3743 37.3408 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8950 13.3288 39.3267 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3024 11.9356 39.3676 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 15 2 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 13 1 0 0 0 0 + 10 13 1 6 0 0 0 + 10 12 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 1 0 0 0 0 + 14 8 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 2 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 2 0 0 0 0 + 25 30 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 2 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 2 0 0 0 0 + 29 30 1 0 0 0 0 + 30 31 2 0 0 0 0 + 31 22 1 0 0 0 0 + 32 33 1 0 0 0 0 + 32 19 2 0 0 0 0 + 33 16 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 28 31 0 0 0 0 0 0 0 0999 V2000 + 6.0127 10.1265 42.3217 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.4317 11.2085 43.1515 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7665 11.0073 44.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4023 10.1735 44.8917 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3444 11.9415 45.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9665 12.6172 46.3028 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1175 13.2961 47.4170 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1458 13.4379 47.7544 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6361 12.6287 46.9728 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5163 12.2135 45.7662 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8644 12.2685 42.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5896 12.1207 41.0740 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8876 13.0614 40.4587 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6347 14.2167 41.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7734 15.1480 40.5928 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4333 15.3213 39.5386 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6986 16.2858 38.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0250 15.8177 37.5278 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2294 16.5231 36.3592 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8416 17.8003 36.4685 C 0 0 0 0 0 0 0 0 0 0 0 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0 1 0 0 0 0 0999 V2000 + 7.8017 8.2046 42.2389 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.2439 8.9628 41.7644 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.9783 9.8150 41.7715 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.9422 10.8689 41.8542 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8373 11.8224 42.0882 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3110 11.8999 43.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4873 12.6421 43.5280 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0615 11.1949 44.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2889 10.8828 45.3545 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8122 10.3950 46.5598 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.9994 10.3542 46.8578 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9074 10.5701 45.7934 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.3845 11.1100 44.7061 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3012 12.7082 41.1046 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.9495 13.9821 41.3040 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8371 14.9319 40.3361 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3919 14.3775 39.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8147 15.0252 38.2838 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6669 16.2542 38.2947 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6890 16.8470 36.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8660 16.3011 35.8670 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.7046 16.9620 34.6211 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2288 18.2826 34.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1447 19.0525 33.3736 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9017 20.1839 33.0736 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8234 20.5632 34.0661 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6227 19.9007 35.4092 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9270 18.7298 35.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1002 18.0071 36.7733 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6996 12.9896 38.9453 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4663 12.2734 39.7476 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 8 1 0 0 0 0 + 8 13 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 5 1 1 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 23 2 0 0 0 0 + 22 21 1 0 0 0 0 + 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39.9951 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6914 14.9596 39.0473 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8693 16.0602 38.8556 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8775 16.6650 37.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0993 16.1129 36.4143 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.9654 16.9128 35.2410 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4955 18.1487 35.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4239 18.9581 34.0048 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3030 20.0422 33.7460 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1411 20.4876 34.7935 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9965 19.8028 36.0295 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2463 18.6074 36.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3944 17.8155 37.3379 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4542 14.5745 40.6701 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1439 13.6557 41.3974 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 11 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 3 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 2 0 0 0 0 + 14 13 1 0 0 0 0 + 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13.8306 41.1355 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7677 12.8859 40.1765 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3439 11.7207 40.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7571 10.7892 39.6276 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5340 9.8409 40.1385 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.6713 11.4456 41.8229 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2613 12.3117 42.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4652 12.0725 44.1089 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 6 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 9 2 0 0 0 0 + 12 19 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 18 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 4 1 0 0 0 0 + 20 8 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 28 32 0 0 1 0 0 0 0 0999 V2000 + 5.7128 7.0556 37.7096 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1440 8.1530 37.8868 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1680 9.0896 37.8942 C 0 0 0 0 0 3 0 0 0 0 0 0 + 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43.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0529 10.9761 42.2606 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.2100 10.5110 42.2004 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.8092 10.0233 43.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8153 9.3964 43.3942 N 0 0 0 0 0 2 0 0 0 0 0 0 + 9.3205 9.0365 44.6155 C 0 0 0 0 0 2 0 0 0 0 0 0 + 9.0501 9.4983 45.8511 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.4729 10.5899 45.6934 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.6342 10.5809 44.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3085 10.9536 44.5491 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7420 12.6694 43.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6252 13.1712 44.9775 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1543 14.5094 44.7086 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9485 14.6594 43.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4049 15.4001 42.3982 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2864 14.4300 40.9353 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2391 14.1999 40.5228 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.4635 15.0026 39.4317 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.5887 15.5698 38.5884 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8178 16.5440 37.6487 C 0 0 0 0 0 2 0 0 0 0 0 0 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0 1 0 0 0 0 0999 V2000 + 7.6372 11.9325 44.4756 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.3444 10.9729 44.8116 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.0620 9.8937 43.7987 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6859 8.6161 44.1426 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.8190 7.5909 43.2066 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.2253 7.8728 41.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2180 7.0113 40.9632 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7433 7.4499 39.7746 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.0085 8.6286 39.4628 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.4595 9.4537 40.3332 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.3419 9.1470 41.5801 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3068 10.1627 42.4972 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1776 11.7528 45.1886 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.6543 11.8447 46.4107 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8224 12.9632 46.3427 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8107 13.4600 45.1571 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.0923 14.4782 44.6126 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2480 14.6895 43.2952 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9782 13.7653 42.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7685 13.9700 41.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9546 14.8934 40.5830 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5764 15.0351 39.2947 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7762 14.0746 38.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5275 14.0328 37.0333 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5396 13.0140 38.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9579 12.1803 37.9363 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0023 13.0035 40.1707 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5546 12.7698 43.0053 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5447 12.6374 44.3518 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 6 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 3 2 0 0 0 0 + 13 2 1 1 0 0 0 + 13 14 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 6 0 0 0 + 16 15 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 28 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 25 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 27 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 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40.2142 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5538 9.4882 42.4731 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.9745 9.1072 42.2126 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0831 10.3913 42.4370 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6327 11.2504 43.3557 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7529 12.1607 43.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7519 12.2258 45.3294 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9251 12.9627 45.8898 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2341 13.9283 45.2104 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3174 13.9707 43.7897 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0560 13.0756 43.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0895 12.8251 41.8857 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8154 13.8531 41.0880 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.8241 13.4541 39.5870 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5799 14.6612 38.6224 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5236 15.2455 39.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6757 15.5209 37.8443 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6180 15.1417 37.9128 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3127 16.3856 36.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7353 16.7236 35.6993 N 0 0 0 0 0 0 0 0 0 0 0 0 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39.8191 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.4735 13.1880 38.9773 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.9500 14.4687 38.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2145 15.0182 37.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1174 14.5724 37.1115 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9670 16.0263 36.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5572 16.5075 35.4091 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2391 17.6160 35.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1971 18.5951 34.1853 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0858 19.6286 34.0879 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8610 19.9843 35.3245 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6994 19.2006 36.4644 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9816 17.9483 36.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9681 16.8315 36.9780 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1443 14.9755 38.9868 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7401 14.3105 40.1214 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.5541 10.5854 44.1414 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.2270 10.4010 45.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8724 9.7689 46.1717 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 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35.9711 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5949 18.1476 34.8502 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2443 19.3459 34.7409 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9906 19.8294 35.8054 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9568 19.1362 37.0240 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3442 17.8904 37.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2242 16.8924 37.9275 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3525 12.8853 39.5010 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9697 12.1106 40.4088 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.3508 11.9398 44.1922 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.3062 11.1772 43.5735 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 1 0 0 0 + 3 4 1 0 0 0 0 + 3 32 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 1 1 0 0 0 + 6 7 1 0 0 0 0 + 6 31 1 0 0 0 0 + 7 12 1 6 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 29 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 28 1 0 0 0 0 + 20 18 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 21 1 0 0 0 0 + 22 27 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37.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5243 16.5660 37.8265 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 22 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 13 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 14 20 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 6 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 31 1 0 0 0 0 + 23 2 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 24 1 0 0 0 0 + 25 30 1 0 0 0 0 + 26 25 2 0 0 0 0 + 27 26 1 0 0 0 0 + 27 28 2 0 0 0 0 + 28 29 1 0 0 0 0 + 30 29 2 0 0 0 0 + 30 31 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 30 34 0 0 1 0 0 0 0 0999 V2000 + 0.8105 14.9094 37.5675 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9103 15.4886 37.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6112 15.2116 38.9449 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9850 15.3851 38.9993 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7057 14.5517 39.9889 C 0 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18.8790 34.3308 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2885 19.7908 33.9958 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1722 20.2641 35.0529 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1107 19.5866 36.3905 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3366 18.4080 36.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4351 17.3739 37.2359 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 21 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 13 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 1 1 0 0 0 + 13 12 1 0 0 0 0 + 14 19 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 6 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 30 1 0 0 0 0 + 22 2 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 23 1 0 0 0 0 + 24 29 2 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 1 0 0 0 0 + 26 27 2 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 30 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 35 0 0 1 0 0 0 0 0999 V2000 + 0.9874 15.2956 35.8468 C 0 0 0 0 0 1 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45.3525 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.6899 9.4613 45.1570 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0899 13.0080 41.8725 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3707 13.2844 40.6593 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4840 16.4560 38.1222 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3539 17.5340 37.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9698 18.7966 37.2459 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7424 19.5722 36.0481 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9339 19.1278 34.9438 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3225 17.8905 35.0094 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6093 17.1239 36.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 25 1 0 0 0 0 + 3 4 1 6 0 0 0 + 4 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 2 0 0 0 0 + 6 24 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 23 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 16 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 17 22 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 21 1 0 0 0 0 + 24 23 2 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9.3034 43.6496 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.0418 8.8454 44.7324 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0121 9.7999 45.3816 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.3164 10.9715 45.4996 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2510 14.0925 40.8126 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6954 14.7596 39.8341 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1761 15.9692 37.5626 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9718 16.2026 36.3571 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6994 17.2735 35.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5750 17.8626 34.6746 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1627 18.9911 34.3671 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8181 19.7274 35.3055 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9035 19.2358 36.5580 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3293 17.9965 36.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1772 17.0837 38.2238 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 3 2 1 6 0 0 0 + 3 4 1 0 0 0 0 + 3 21 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 13 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 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43.7226 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4696 13.8790 44.9256 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2051 13.1777 45.7371 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0177 12.2919 45.3574 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9294 11.8561 44.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6237 10.7929 43.7584 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6617 9.8337 43.0344 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.5676 9.0617 43.6323 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.8865 8.6384 44.6895 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3692 9.4634 45.5393 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.8016 10.5654 44.8763 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1510 14.0346 40.9849 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7922 14.8800 39.9435 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4775 17.2190 38.2535 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6904 18.4129 37.8176 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 26 2 0 0 0 0 + 2 3 2 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 25 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 24 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 16 1 0 0 0 0 + 12 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43.7464 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5272 13.9010 44.8645 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5781 13.4458 45.6014 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.4656 12.5475 45.2202 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1939 11.9489 44.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1161 10.9699 43.6854 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5580 9.7686 43.1000 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0325 8.8019 43.7191 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.5149 8.4173 44.7581 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9271 9.8131 45.5388 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.3019 10.8219 44.6227 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8067 11.9592 40.1242 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0421 12.8316 39.2860 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3999 16.7697 37.9562 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5388 17.8765 37.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3323 18.9339 37.3695 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 29 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 28 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 27 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 26 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 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14.1971 40.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4638 13.2101 40.9360 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9335 12.6693 41.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5397 11.5690 42.5444 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5781 11.5606 43.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2966 10.7598 44.4451 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.0652 10.9427 45.8211 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.6240 11.3691 46.1372 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0640 12.0401 45.3790 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.2023 11.9917 43.8635 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6329 13.0224 42.8741 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8906 14.7391 40.7708 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6249 15.6165 39.6633 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1.7309 19.0748 38.5707 N 0 0 0 0 0 2 0 0 0 0 0 0 + 0.8588 20.1109 37.8083 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 23 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 1 6 0 0 0 + 4 5 1 0 0 0 0 + 4 22 1 0 0 0 0 + 6 5 1 6 0 0 0 + 6 21 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 1 0 0 0 + 8 21 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 20 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 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16.3129 38.6591 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9257 15.8747 39.0333 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.2516 17.1202 39.7377 N 0 0 0 0 0 15 0 0 0 0 0 0 + 3.5062 15.6929 38.2143 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.4576 18.4448 37.6842 N 0 0 0 0 0 15 0 0 0 0 0 0 + 1.8662 17.8972 36.0933 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.1389 18.1685 34.5465 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.6240 16.8116 33.6215 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.5876 17.0564 34.1554 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.9083 18.5687 33.0027 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2178 17.4962 35.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0942 18.3736 34.7343 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6639 17.1079 36.1487 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.8876 17.1192 36.2586 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1885 14.1634 39.2103 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0444 14.3841 40.4043 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.3883 11.7100 40.1483 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.1825 12.3933 38.8191 C 0 0 0 0 0 15 0 0 0 0 0 0 + 8.2673 10.2014 38.3174 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 1 6 0 0 0 + 6 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9.4432 8.3840 42.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5810 8.8031 42.8737 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2472 8.9266 42.7041 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5155 10.0934 43.5146 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.5928 11.1091 42.9466 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1326 10.7915 42.9437 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.2802 11.7451 43.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1627 11.8994 44.9435 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5267 13.0260 45.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3449 13.6549 46.5630 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2139 13.6188 44.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4763 15.0907 43.5124 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4848 14.3646 41.8739 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9005 14.8661 40.7591 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9827 14.1205 39.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2204 14.4051 38.7528 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5516 15.3586 38.6131 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1760 16.3214 37.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5579 16.2607 36.2132 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.9355 17.4243 35.3144 C 0 0 0 0 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17.6151 35.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8403 18.6402 34.5443 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6631 19.7530 34.7582 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2166 19.8651 35.9589 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8817 18.9010 36.9516 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1206 17.7604 36.7214 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9533 16.9206 37.6839 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7299 12.3309 39.8540 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3648 11.9165 41.0009 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1183 12.6855 42.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 10 1 0 0 0 0 + 5 4 1 1 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 6 0 0 0 + 9 5 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 4 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 2 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 31 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 28 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 22 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 27 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 22 1 0 0 0 0 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39.7403 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9329 14.9674 38.5764 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1994 15.7223 38.3681 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4779 16.4595 37.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7754 15.9321 36.0164 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.6402 16.7677 34.8447 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1916 18.0391 34.8822 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2846 18.9234 33.7721 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1671 20.0284 33.5766 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9824 20.3912 34.6985 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6469 19.5273 35.8109 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8988 18.3149 35.9169 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0697 17.5451 36.9470 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7121 12.8403 39.5526 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2307 12.1722 40.6405 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0468 12.8739 41.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 9 1 0 0 0 0 + 5 4 1 1 0 0 0 + 6 7 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 6 0 0 0 + 9 8 1 0 0 0 0 + 10 5 1 0 0 0 0 + 11 4 1 0 0 0 0 + 11 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34.9942 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7087 17.7750 35.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0704 18.8276 34.7178 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8519 19.8702 35.0618 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3631 19.7985 36.2418 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9392 18.7243 37.1167 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1694 17.6951 36.6702 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8715 16.6578 37.3933 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5607 12.3708 39.5800 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0993 12.1124 40.8147 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8015 12.9484 41.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0943 12.8261 43.1810 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7872 9.4771 42.8650 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 4 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 9 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 30 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 28 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 27 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 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4.1098 12.8128 47.0505 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5906 13.3222 44.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3605 14.1555 44.0031 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4011 14.0499 42.3578 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1.9154 13.3159 40.9029 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0976 13.7401 39.7892 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1.4341 14.0410 38.4785 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6296 14.7276 37.9646 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2199 15.8832 37.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6976 16.2375 36.1685 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2342 17.4685 35.5763 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0220 18.2532 36.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3162 19.4013 35.6379 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5355 20.0723 36.1422 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1050 19.7212 37.2604 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5756 18.5295 37.7508 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6448 17.7490 37.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3382 16.5360 37.6843 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3298 13.7806 39.7652 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9466 13.1389 40.9913 C 0 0 0 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14.3377 46.7565 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.0136 13.6287 45.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6441 12.4481 45.4020 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6060 12.0459 44.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2029 10.8073 43.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9160 9.9840 42.7671 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.4691 8.8690 42.4276 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.5933 8.5374 42.9628 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2206 9.5358 43.8218 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.4924 10.5115 44.2418 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0159 13.0115 43.3976 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6421 14.0083 44.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8528 15.3685 43.5163 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0322 14.4394 41.9637 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4843 14.8406 40.7576 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6924 13.9800 39.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0325 14.2378 38.5406 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6216 15.2531 38.2816 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3190 16.2807 37.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7747 16.3798 36.2358 C 0 0 0 0 0 3 0 0 0 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44.6412 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2761 8.6423 44.9890 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.9416 7.4879 44.8007 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.1859 7.4834 44.3378 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.9149 8.8839 44.0631 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.1611 10.0604 44.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7855 11.5188 43.9003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5901 11.9180 43.8944 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5451 11.9450 42.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 23 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 11 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 15 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 11 1 0 0 0 0 + 22 14 1 0 0 0 0 + 23 22 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 21 24 0 0 0 0 0 0 0 0999 V2000 + 2.8056 15.1530 45.1788 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4484 14.1998 44.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3920 14.3841 42.9219 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8712 13.3800 42.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6868 13.5201 40.7256 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0717 12.5356 39.9117 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7180 11.4098 40.3307 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8758 11.2323 41.7216 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4716 12.2120 42.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5731 12.0590 43.9345 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0581 11.0875 44.7762 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6520 9.8529 44.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0514 8.6728 44.7554 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.5522 7.4422 44.2868 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.7573 7.4306 43.6255 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.4874 8.6205 43.4896 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.9396 9.7863 43.8191 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9381 11.2088 43.5107 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7727 11.4167 46.0125 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1474 12.6221 46.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0269 13.0065 44.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 21 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 9 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 21 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 19 2 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 12 2 0 0 0 0 + 18 17 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 21 24 0 0 0 0 0 0 0 0999 V2000 + 2.7490 15.2427 44.7301 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4438 14.2240 43.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4269 14.3040 42.5715 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8586 13.2252 41.8317 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6982 13.2207 40.4625 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1498 12.2069 39.7034 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7919 11.1448 40.2544 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9396 11.0568 41.7039 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4890 12.1096 42.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5768 12.0710 43.8192 N 0 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+$$$$ + + OpenBabel12012218223D + + 32 36 0 0 1 0 0 0 0 0999 V2000 + 5.5681 20.1041 37.4099 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5978 19.0166 37.7224 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7123 18.8015 36.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7539 19.6481 35.6467 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9530 19.3246 34.4527 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1929 18.1669 34.4916 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3215 17.2018 35.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5886 16.0617 35.4615 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.5123 15.2029 36.5615 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2199 15.5346 37.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8804 14.9098 38.9008 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2950 13.6894 38.9514 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0251 13.3538 40.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7222 14.1355 41.0287 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3903 13.4864 42.0085 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3332 12.1991 42.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9794 11.3305 42.9993 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.0086 11.2255 44.3579 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.5934 12.2082 45.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9231 12.2411 46.5536 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5520 13.1599 47.5417 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7888 14.2632 47.3730 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5818 14.1112 46.1755 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7737 13.0771 45.0629 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.6585 10.0619 44.5005 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.4237 9.7225 43.4412 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.8297 10.2971 42.4817 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6460 10.3572 41.2665 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8319 11.4807 41.0077 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1194 12.0114 40.1183 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0105 16.7136 37.6901 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9817 17.4903 36.7028 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 32 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 31 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 17 16 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44.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2790 13.0087 44.2860 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.9543 13.6344 45.3237 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8339 15.0363 45.2052 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9394 15.8329 44.2656 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9464 15.2579 43.3973 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7743 13.6442 43.3754 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4761 10.9495 45.2603 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.9389 9.8393 44.8825 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7394 9.8265 43.5333 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2804 8.7743 42.8225 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.2129 10.7410 40.7060 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4729 10.8879 39.5350 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.6947 15.1423 36.4580 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1828 16.3086 36.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8827 16.8731 34.9367 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2799 18.1336 34.5921 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9393 18.9630 35.5191 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3096 18.4526 36.7490 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8838 17.1418 37.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 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OpenBabel12012218223D + + 32 36 0 0 1 0 0 0 0 0999 V2000 + 5.0457 21.1447 34.7618 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.8679 20.4465 35.9008 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8299 19.5542 35.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1921 19.2940 34.6100 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4280 18.2077 34.4628 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3403 17.2119 35.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6529 16.0682 35.1989 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.5475 15.1541 36.1810 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1706 15.3924 37.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7610 14.7336 38.4213 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0586 13.7845 38.7146 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8376 13.6726 40.0451 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.3368 14.6331 40.8880 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3615 14.1837 41.7404 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5473 12.8485 41.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3386 12.0136 42.6458 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.4291 11.8625 43.9775 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7933 12.6246 45.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8664 12.3701 46.3171 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5013 13.1155 47.4509 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0116 14.1703 47.4108 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8852 14.4567 46.1677 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9614 13.4410 45.0211 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.3496 10.8631 44.0093 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.9131 10.5401 42.9120 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.3603 11.2860 42.0840 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8586 11.1335 40.7992 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7245 12.0012 40.9649 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8722 12.4710 40.2876 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9836 16.4995 37.5555 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9732 17.4037 36.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6101 18.6769 36.8765 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 32 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 31 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 30 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 1 1 0 0 0 + 12 29 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 15 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37.2676 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1728 17.7412 37.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1383 16.7982 37.9062 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3564 15.6828 37.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8780 14.9599 38.7070 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3059 13.8695 38.7810 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9403 13.6577 40.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0573 12.4148 40.1066 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7645 11.9115 40.8994 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4161 12.5675 41.9352 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0681 11.6857 42.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2172 11.5893 44.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7043 12.4915 45.1198 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.9760 13.3763 44.9765 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9275 14.4754 46.1201 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0005 14.2809 47.3559 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4001 13.1876 47.4731 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6825 12.3016 46.3642 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.1470 10.5680 44.2139 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.7247 10.1992 43.1194 N 0 0 0 0 0 0 0 0 0 0 0 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45.1035 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.3711 10.5572 44.0545 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.6335 10.1675 42.8444 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2282 11.1128 42.0617 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4385 11.0388 40.7039 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4201 13.3038 40.7752 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9439 14.1846 39.9380 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2792 17.5123 37.8922 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4427 18.5066 37.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2977 19.5128 37.2844 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7665 20.4207 36.1457 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2382 20.3957 35.0880 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2477 19.4624 34.8929 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9524 18.4981 35.8064 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 32 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 26 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 1 6 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 1 1 0 0 0 + 12 13 2 0 0 0 0 + 13 20 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 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C 0 0 2 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 12 1 0 0 0 0 + 3 2 1 6 0 0 0 + 4 3 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 1 0 0 0 + 13 14 1 0 0 0 0 + 15 14 1 1 0 0 0 + 15 16 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 6 0 0 0 + 19 20 2 0 0 0 0 + 20 27 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 21 2 0 0 0 0 + 26 25 1 0 0 0 0 + 28 27 2 0 0 0 0 + 29 19 1 0 0 0 0 + 29 28 1 0 0 0 0 + 30 29 1 0 0 0 0 + 31 17 1 6 0 0 0 + 31 18 1 0 0 0 0 + 32 15 1 0 0 0 0 + 32 31 1 0 0 0 0 + 32 16 1 1 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 32 36 0 0 0 0 0 0 0 0999 V2000 + 5.4093 20.9239 35.8146 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5946 19.8912 36.5166 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5213 19.3361 35.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4226 19.8282 34.4018 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5995 19.2582 33.5135 C 0 0 0 0 0 3 0 0 0 0 0 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17.3077 34.0860 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 32 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 28 1 0 0 0 0 + 12 11 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 27 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 20 1 0 0 0 0 + 16 15 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 20 19 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 21 2 0 0 0 0 + 26 25 1 0 0 0 0 + 28 27 2 0 0 0 0 + 29 8 1 0 0 0 0 + 30 29 2 0 0 0 0 + 31 30 1 0 0 0 0 + 31 6 2 0 0 0 0 + 32 31 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 32 36 0 0 0 0 0 0 0 0999 V2000 + 0.9132 16.0135 33.7236 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.2571 17.0137 33.9859 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9894 17.0996 35.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0170 16.1268 36.1500 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7037 16.4909 37.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6842 15.7336 38.4473 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2449 14.7632 38.8626 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9705 14.0076 39.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6975 14.5407 40.8225 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3501 13.7236 41.7425 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2558 12.3691 41.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8486 11.5065 42.6175 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4963 10.3797 42.2440 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9114 9.8346 43.4201 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8323 8.7769 43.4132 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.3927 10.4396 44.4702 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8858 11.6122 44.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4660 12.6600 44.9332 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5332 13.4748 44.7553 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2278 14.5293 45.6721 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5959 14.6265 46.7955 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5034 13.7437 47.0008 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9956 12.8340 46.0950 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8698 11.7821 40.4400 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0147 12.5542 39.6256 C 0 0 0 0 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C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9751 19.4055 34.3121 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0370 18.3561 34.0554 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.9132 17.1853 34.9881 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4949 17.0577 36.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2995 16.2364 37.1044 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0045 16.2896 38.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7796 15.2798 39.1378 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8918 15.0281 40.0473 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3967 14.1555 41.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4826 13.0817 40.6508 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1838 11.9451 41.3189 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5831 12.1496 42.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0639 11.1230 43.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4384 9.9565 43.0514 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9239 9.3326 44.1541 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5772 8.0918 43.9958 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.8179 10.0624 45.2794 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.2251 11.2247 44.8789 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9353 12.2974 45.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1234 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OpenBabel12012218223D + + 32 35 0 0 0 0 0 0 0 0999 V2000 + 4.5993 19.7286 36.9877 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3087 19.3815 36.5380 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2621 17.6571 36.2149 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4072 17.0984 37.3437 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6222 15.9196 37.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5260 15.0555 38.7739 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9575 15.2574 39.8748 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5526 14.3671 40.7049 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3966 12.9834 40.3908 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8994 12.0276 41.1767 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2885 12.2919 42.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7787 11.2391 43.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1518 10.0469 42.8453 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6392 9.4324 43.9382 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3223 8.1780 43.8262 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.5767 10.1898 45.0716 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0029 11.3456 44.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7437 12.4255 45.5876 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3673 13.6155 45.2525 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4603 14.7319 46.1535 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4163 14.5844 47.4182 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6555 13.3585 47.7545 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8615 12.2843 46.8727 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4488 13.5975 42.6519 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1771 14.6535 41.7099 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.6993 15.7488 36.9689 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6208 16.3334 35.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3620 16.6699 35.0836 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.3814 18.1855 34.3758 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.5624 18.9071 33.8975 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3646 18.3302 34.3809 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3860 17.5627 35.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 24 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 17 1 0 0 0 0 + 13 12 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 16 1 0 0 0 0 + 15 14 1 0 0 0 0 + 17 16 2 0 0 0 0 + 17 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43.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5692 10.8898 42.7462 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.9709 10.2749 41.6647 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.9154 9.0825 40.9836 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7666 8.2380 40.9268 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1619 8.5920 42.3583 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7137 9.6218 43.2060 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.0961 12.6525 38.3363 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9669 13.0093 38.3653 N 0 0 0 0 0 1 0 0 0 0 0 0 + 2.1656 13.4800 37.7460 C 0 0 2 0 0 3 0 0 0 0 0 0 + 0.7684 13.5835 37.4735 C 0 0 0 0 0 2 0 0 0 0 0 0 + -0.0851 14.5656 37.0544 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.8010 15.4786 36.5643 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0049 15.4293 37.0016 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5664 14.1907 37.3646 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.8987 13.4689 37.4691 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.7534 12.1985 37.7535 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 13 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 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11.5448 42.3041 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 8 1 0 0 0 0 + 3 7 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 4 1 0 0 0 0 + 9 2 1 0 0 0 0 + 10 29 1 6 0 0 0 + 11 12 1 1 0 0 0 + 11 10 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 20 1 0 0 0 0 + 15 14 1 6 0 0 0 + 16 13 1 6 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 1 0 0 0 + 17 16 1 0 0 0 0 + 17 15 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 6 0 0 0 + 21 27 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 25 1 0 0 0 0 + 26 24 1 0 0 0 0 + 27 22 1 6 0 0 0 + 27 26 1 0 0 0 0 + 28 11 1 0 0 0 0 + 28 10 1 0 0 0 0 + 30 29 1 6 0 0 0 + 30 9 1 0 0 0 0 + 30 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 30 34 0 0 1 0 0 0 0 0999 V2000 + 6.0140 8.2422 44.4952 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.1392 9.2006 44.0497 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6534 9.3634 45.2629 C 0 0 1 0 0 3 0 0 0 0 0 0 + 7.9826 8.1706 45.7725 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.2237 8.4186 47.0814 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.2547 10.0069 47.4730 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.8451 10.6157 46.0749 C 0 0 0 0 0 2 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41.5337 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0784 11.8442 42.3009 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.9524 11.3463 43.7017 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.8237 10.5534 43.6898 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 4 1 6 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 6 0 0 0 + 9 10 1 1 0 0 0 + 9 8 1 0 0 0 0 + 10 29 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 20 1 0 0 0 0 + 15 14 1 6 0 0 0 + 16 17 1 6 0 0 0 + 16 15 1 0 0 0 0 + 18 17 1 1 0 0 0 + 18 19 1 0 0 0 0 + 18 16 1 0 0 0 0 + 19 15 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 27 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 23 1 0 0 0 0 + 26 24 1 0 0 0 0 + 26 27 1 0 0 0 0 + 28 11 1 0 0 0 0 + 30 29 1 0 0 0 0 + 30 9 1 0 0 0 0 + 30 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 29 33 0 0 1 0 0 0 0 0999 V2000 + 1.3302 16.4217 34.2731 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.2295 16.9490 35.3633 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7658 18.1573 35.3745 C 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 1 0 0 0 0 0 0 + 3.5409 18.3609 36.8690 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7931 17.8493 35.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4833 18.6297 34.6498 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.3730 18.6978 33.6974 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0305 17.7882 33.9831 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.9006 16.3002 35.1880 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4866 16.6361 36.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7173 16.2987 37.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4953 15.3085 38.4172 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0925 15.4397 39.5285 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.4835 14.8630 40.8330 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9973 14.3263 41.5296 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1601 14.1731 42.9562 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1564 13.2808 42.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8380 13.2341 41.8720 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6690 12.1342 41.9173 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.8815 11.2518 42.8841 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.3662 11.4621 43.9684 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5500 12.5423 44.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1641 12.8248 45.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3244 13.6672 45.7380 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2518 14.3077 47.0518 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8249 13.5905 48.0149 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4580 12.5372 47.8311 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5910 12.1198 46.5206 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2030 16.1786 39.4135 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0397 17.4800 38.9116 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4371 17.4180 37.8261 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 29 1 0 0 0 0 + 3 8 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 3 1 0 0 0 0 + 6 5 1 6 0 0 0 + 6 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 29 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 1 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 20 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 21 26 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 25 1 0 0 0 0 + 27 11 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14.6589 35.6687 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.8328 15.6453 35.4263 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4657 16.2573 36.5880 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.0143 17.6491 36.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6989 18.3001 37.5258 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1843 19.4122 37.2323 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2419 20.0350 35.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0708 21.0328 35.6526 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4219 19.5866 34.9861 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8148 18.4437 35.2804 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4761 14.9954 43.1755 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5794 14.5293 44.3780 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1431 13.2981 44.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 3 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 30 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 11 28 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 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39.0838 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2312 16.4289 38.9168 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.3891 17.3464 39.9383 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5037 17.9239 39.5152 C 0 0 0 0 0 1 0 0 0 0 0 0 + 0.3340 15.9474 38.0719 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.1886 15.9409 37.0778 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0926 16.4116 37.4368 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.6803 17.1218 36.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2275 17.4752 35.2705 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5453 18.8264 34.8079 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2834 19.6465 35.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4944 20.9911 34.9139 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8137 19.1937 36.8071 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6484 17.8741 37.1637 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3534 14.4783 43.3672 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4575 14.0369 44.6139 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1053 12.8995 44.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 3 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 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1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 8 3 2 0 0 0 0 + 9 29 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 6 0 0 0 + 11 27 1 0 0 0 0 + 11 10 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 14 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 1 0 0 0 + 20 21 1 0 0 0 0 + 20 15 1 0 0 0 0 + 21 22 1 1 0 0 0 + 21 26 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 29 29 0 0 1 0 0 0 0 0999 V2000 + 3.0081 16.1606 36.3910 C 0 0 0 0 0 15 0 0 0 0 0 0 + 2.0966 15.2469 37.1401 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1.2078 15.1328 36.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8106 15.8292 35.4330 C 0 0 0 0 0 2 0 0 0 0 0 0 + -0.1731 15.7582 35.3126 C 0 0 0 0 0 2 0 0 0 0 0 0 + -1.0821 14.7106 36.2102 C 0 0 0 0 0 2 0 0 0 0 0 0 + -0.5969 14.6917 37.3090 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.8939 14.6777 37.3763 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1.8420 14.3536 38.4031 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0725 14.6177 39.6120 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1149 14.5431 40.5175 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7442 14.4575 41.3925 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1054 14.5476 42.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5187 14.2449 43.7069 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2853 14.3520 44.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0984 14.3143 43.1887 N 0 0 0 0 0 4 0 0 0 0 0 0 + 6.2806 12.8523 43.7254 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.1929 12.3478 45.1143 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1901 12.6874 45.9268 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.7004 14.0691 45.6682 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0695 14.4469 46.8546 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7991 14.2318 48.1672 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6950 15.0084 49.0358 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7506 15.5241 48.9015 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8639 15.4721 47.7628 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2556 14.7660 46.8600 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0855 13.9289 40.1109 C 0 0 0 0 0 2 0 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C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0149 18.2991 35.1900 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.6264 19.2325 34.8837 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2910 19.1735 35.5961 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.8071 17.0982 35.7378 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6105 16.8005 36.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9228 16.1333 37.9928 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.5147 15.1184 38.7190 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3071 14.7509 39.8024 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8877 14.0183 40.8087 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1667 13.0938 41.0933 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6727 12.6708 42.0862 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2010 12.5651 43.2512 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4204 12.2428 43.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1338 12.2831 41.9686 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5337 11.9731 41.8693 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.7722 11.3771 42.8218 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1643 11.5251 44.0275 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0499 11.9758 44.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5664 12.2552 45.6281 C 0 0 0 0 0 0 0 0 0 0 0 0 + 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0 1 0 0 0 0 0999 V2000 + 5.0362 11.7695 36.6193 C 0 0 0 0 0 15 0 0 0 0 0 0 + 3.5147 11.7184 37.2814 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4995 12.8147 36.5993 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.8726 12.2952 35.4868 C 0 0 0 0 0 1 0 0 0 0 0 0 + 0.7328 14.3446 34.6038 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.9551 14.8783 34.7956 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3313 14.5783 36.4510 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.6094 13.0310 37.1753 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.0598 13.4110 38.5836 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.6100 12.7021 39.8093 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.7375 12.9447 41.1694 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7591 13.4868 42.8248 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4358 14.7529 42.7751 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2393 15.3811 42.3547 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1523 16.1678 41.6067 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6855 16.9441 40.8261 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6294 17.9737 41.3781 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5071 18.1825 42.4060 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7843 16.8652 42.8567 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5652 15.6555 42.5317 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.1814 13.7739 43.8591 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.3558 13.5768 44.4227 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.7800 11.6782 44.7024 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0681 10.9203 43.6993 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3467 11.8894 43.8271 N 0 0 1 0 0 0 0 0 0 0 0 0 + 3.6748 12.7256 43.9125 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.8072 13.5164 43.6581 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1150 13.5790 44.0113 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.5542 12.4763 40.9228 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6956 11.9027 39.8744 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8975 12.0681 38.6578 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2 31 1 0 0 0 0 + 3 8 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 3 0 0 0 0 + 8 7 1 6 0 0 0 + 8 2 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 31 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 27 1 0 0 0 0 + 12 21 1 0 0 0 0 + 14 20 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 20 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 26 1 0 0 0 0 + 21 28 1 0 0 0 0 + 21 22 1 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0 0 0 0 0 2 0 0 0 0 0 0 + 2.3841 15.6590 38.4393 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3363 16.2521 37.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6337 16.4998 38.2062 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8289 18.1449 38.0396 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3843 19.3263 37.4112 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5339 18.0791 36.1754 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7238 16.9664 36.4846 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.7759 16.5347 35.6237 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.0492 15.6743 35.9236 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.2534 15.8392 34.8143 N 0 0 0 0 0 2 0 0 0 0 0 0 + 0.9410 17.3496 34.0746 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.2880 17.9223 33.9212 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1.5631 17.5957 34.6843 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.0612 14.7634 42.8439 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4566 14.3398 43.9781 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1444 13.1471 43.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 2 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 5 2 0 0 0 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OpenBabel12012218223D + + 25 29 0 0 0 0 0 0 0 0999 V2000 + 3.2003 19.2511 34.0372 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9184 19.9844 34.8950 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9322 19.6155 36.2073 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2783 18.4241 36.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1556 17.5900 37.9425 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4333 16.1444 37.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9177 15.0195 37.9994 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5223 14.5782 39.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4135 15.2826 39.9499 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8424 14.7841 41.1769 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5867 13.4981 41.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8992 13.0464 42.7903 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2392 11.7487 43.1450 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6315 11.6752 44.4421 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2506 12.8617 44.9829 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1403 13.2525 46.3003 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6133 14.4454 46.5261 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4121 15.2972 45.4264 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5457 15.0025 44.1437 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9064 13.7284 43.9736 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1463 12.5833 40.5077 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4763 13.1704 39.4007 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2433 16.3627 36.1101 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7060 17.6022 35.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5885 18.0980 34.4194 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 25 2 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 22 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 20 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 19 1 0 0 0 0 + 20 15 2 0 0 0 0 + 21 11 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 6 2 0 0 0 0 + 24 23 1 0 0 0 0 + 24 4 2 0 0 0 0 + 25 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 26 30 0 0 1 0 0 0 0 0999 V2000 + 5.2931 11.5316 41.0641 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.0121 11.9629 42.3917 C 0 0 0 0 0 0 0 0 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35.8963 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3615 18.5932 36.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5751 17.8341 37.8685 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9623 15.0954 39.5377 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3444 14.0755 40.4315 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 10 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 4 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 6 0 0 0 + 14 25 1 0 0 0 0 + 14 13 1 0 0 0 0 + 16 24 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 18 23 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 19 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 24 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 11 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 27 0 0 0 0 0 0 0 0999 V2000 + 3.3470 19.9062 35.0534 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.0473 18.8178 36.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5215 18.5583 37.3497 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2878 17.3975 37.9183 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5682 16.4576 37.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1415 15.2141 37.9076 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6615 14.5805 39.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9071 13.1151 39.0040 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5544 12.4685 40.0617 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7802 13.2203 41.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1328 12.6163 42.4128 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6267 11.3175 42.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7810 10.3447 41.6801 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.9511 11.1043 43.9305 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5384 12.2368 44.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4811 12.4930 45.9480 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9849 13.6412 46.2955 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7585 14.5798 45.2752 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7379 14.3932 43.9696 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0944 13.1915 43.6769 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6791 14.5455 41.1556 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3649 15.2640 39.9930 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1565 16.6175 35.9807 N 0 0 0 0 0 0 0 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42.6510 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0811 12.9301 41.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8083 14.3346 41.0883 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3555 14.7579 39.8415 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7519 13.8464 39.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0869 14.2302 37.8794 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3173 15.4497 37.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0123 16.4903 37.6571 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0189 17.4510 36.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5966 18.8088 36.8831 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6859 19.6498 35.7002 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9828 19.2881 34.4955 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3420 18.1438 34.4296 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4259 17.1829 35.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6118 15.6801 35.6608 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2610 12.3975 39.2368 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0329 11.9882 40.3204 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 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13.2137 44.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2396 12.5888 42.8217 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9262 13.0835 41.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9357 12.2896 40.4203 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2508 12.7659 39.2973 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8500 14.2502 39.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2764 14.8781 38.1667 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6160 16.1564 37.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2065 16.3119 36.2431 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4358 17.4302 35.5917 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0807 18.4586 36.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4953 19.6514 35.3246 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5751 18.1846 37.4752 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4307 17.0514 38.0972 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2053 15.0387 40.2514 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5822 14.3940 41.4465 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 11 6 2 0 0 0 0 + 12 4 1 0 0 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4.0018 13.2819 41.2321 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3195 14.1004 39.9561 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.0406 13.9589 39.1947 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.0247 14.8409 39.3279 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7594 15.6184 38.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5176 16.4139 37.6173 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0457 17.3695 36.7714 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2612 18.6677 36.2604 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8945 19.0950 35.0452 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.0541 18.3661 34.4366 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.7089 17.0931 34.9987 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1686 16.7137 36.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4120 15.6580 37.4578 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8883 12.6304 39.4054 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3861 12.3858 41.0510 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 5 2 0 0 0 0 + 11 3 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 1 0 0 0 + 12 11 1 0 0 0 0 + 15 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13.2286 40.5712 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6077 14.3783 40.3029 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.3747 14.5340 38.9059 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3924 15.7313 38.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9310 16.1907 37.2390 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4555 17.5235 36.8597 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.5629 18.4747 35.9168 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2031 19.3658 35.2770 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1693 19.2231 35.6155 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.7935 17.7784 35.9068 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4723 17.4581 37.1590 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.0495 16.2027 38.4735 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7474 13.1239 40.7375 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 5 2 0 0 0 0 + 11 3 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 6 0 0 0 + 12 11 1 0 0 0 0 + 14 15 1 6 0 0 0 + 14 13 1 0 0 0 0 + 14 25 1 0 0 0 0 + 16 24 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 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1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 29 0 0 1 0 0 0 0 0999 V2000 + 5.3968 10.9428 40.4305 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5683 12.0471 40.7584 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3736 12.0715 42.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8851 11.1779 42.9075 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5947 11.6828 44.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8587 11.1931 45.4321 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4139 11.9400 46.5304 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8193 13.1411 46.2794 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5912 13.6977 45.0559 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9577 12.8992 44.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8414 13.1665 42.7083 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3175 14.2834 42.1280 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.2779 14.1873 41.2611 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1734 14.7607 40.0884 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.3840 15.8218 39.5720 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8057 16.6237 38.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1532 17.4857 38.0036 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7398 17.8825 36.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1892 18.3025 35.4482 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8356 19.2866 34.7526 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9292 19.8863 35.2733 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4374 19.3447 36.4702 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8301 18.0464 36.8928 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1317 16.1787 37.5003 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2525 14.8605 41.0830 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 11 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 5 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 25 1 6 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 1 0 0 0 + 14 25 1 0 0 0 0 + 14 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 23 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 21 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 16 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 28 32 0 0 1 0 0 0 0 0999 V2000 + 5.5113 10.4009 39.5065 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2117 10.5714 40.5185 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.1882 9.5171 41.5721 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.6925 9.3820 41.8738 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1722 10.4778 42.5789 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0351 11.2554 43.1553 N 0 0 1 0 0 0 0 0 0 0 0 0 + 4.5198 12.1719 44.0721 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.0282 12.2663 45.3488 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4170 13.1005 46.1745 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4597 13.9486 45.8324 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1886 14.1916 44.6016 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7443 13.2229 43.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0934 13.2181 42.5126 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8783 13.6266 41.5955 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.6835 13.4190 40.1374 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3780 14.6729 39.8886 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1094 15.5580 38.9693 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2673 16.7797 38.8518 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1857 17.2890 37.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4403 18.5909 37.1085 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0266 19.0198 35.8048 C 0 0 0 0 0 3 0 0 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9.7797 10.5317 44.2080 O 0 0 0 0 0 1 0 0 0 0 0 0 + 8.9671 10.5460 44.3861 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.5368 10.5412 44.5375 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.6971 11.2012 45.2385 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3215 11.2231 45.2845 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9719 11.3330 43.9073 N 0 0 1 0 0 0 0 0 0 0 0 0 + 4.5255 12.5717 43.5375 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.4012 13.5303 44.4935 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1745 14.7040 44.1152 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1276 15.0729 42.8610 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0641 14.2101 41.8183 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1728 12.9493 42.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0534 11.9081 41.3953 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6463 12.2001 40.1228 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.5306 13.4201 39.2807 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6760 13.7146 38.9605 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6048 15.0540 38.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8803 14.9570 37.6920 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.8177 15.8422 36.7826 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6181 16.9778 36.7095 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4642 17.8863 35.6675 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0605 19.1327 35.7095 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8548 19.3105 36.6528 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8373 18.3424 37.7022 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3023 17.0559 37.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9876 16.1422 38.4843 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5888 12.8788 39.6139 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5450 10.5199 43.1490 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.9341 10.8211 43.4271 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 6 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 28 1 6 0 0 0 + 6 5 1 0 0 0 0 + 7 12 1 1 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 1 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 27 1 0 0 0 0 + 17 26 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 20 25 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 25 24 1 0 0 0 0 + 25 26 2 0 0 0 0 + 27 14 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 3 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 29 33 0 0 1 0 0 0 0 0999 V2000 + 8.9429 9.7969 43.9731 O 0 0 0 0 0 1 0 0 0 0 0 0 + 7.9945 9.4610 44.5246 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.0855 10.0907 43.9456 C 0 0 1 0 0 3 0 0 0 0 0 0 + 7.1267 11.4547 42.9969 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.7804 11.4295 42.2851 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8969 11.3000 43.2132 N 0 0 2 0 0 0 0 0 0 0 0 0 + 4.6179 12.4539 43.9476 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.6678 12.5772 45.3306 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9239 13.2941 45.9944 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0889 14.2311 45.3055 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0207 14.2797 43.9580 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8745 13.3191 43.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8660 13.2917 41.9634 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7240 13.9841 41.3902 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.3830 13.5160 39.9003 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3728 14.9045 39.6674 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6304 15.5428 38.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3638 14.7257 37.3805 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4653 15.3290 36.2190 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9488 16.7840 36.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8004 17.3862 34.9920 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0184 18.6349 34.8378 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3711 19.2583 35.8280 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6657 18.5914 37.0635 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2652 17.2984 37.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0877 16.7154 38.3715 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0800 15.4090 40.8720 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3322 10.3713 44.2472 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.3898 9.4000 43.7353 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 6 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 6 0 0 0 + 6 7 1 0 0 0 0 + 6 28 1 0 0 0 0 + 7 12 1 1 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 6 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 27 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 25 1 0 0 0 0 + 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1 0 0 0 0 0 0 + 2.9410 16.3669 40.1823 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.4509 15.3276 39.5643 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4450 15.5100 38.2109 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.2603 14.5302 37.3138 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4017 14.9556 36.0099 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4776 16.2788 35.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5110 16.7438 34.4189 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7682 18.0712 34.0619 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9904 19.0018 35.0454 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0041 18.5125 36.2463 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8093 17.1645 36.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5468 16.7368 37.8579 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9343 14.2988 40.1568 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.7535 10.9163 44.9171 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.9612 10.1989 44.8191 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 3 2 1 6 0 0 0 + 3 30 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 6 0 0 0 + 6 7 1 0 0 0 0 + 6 29 1 0 0 0 0 + 7 12 1 1 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 1 0 0 0 + 14 13 1 0 0 0 0 + 17 28 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 1 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 21 26 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 2 0 0 0 0 + 26 27 1 0 0 0 0 + 27 18 1 0 0 0 0 + 28 14 1 0 0 0 0 + 30 29 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 30 34 0 0 1 0 0 0 0 0999 V2000 + 8.4233 8.6806 44.4754 O 0 0 0 0 0 1 0 0 0 0 0 0 + 8.4067 9.4965 44.2433 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.9385 10.0193 44.0902 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.2626 10.0944 43.0839 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9182 10.8974 43.0834 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0187 11.8754 43.8860 N 0 0 1 0 0 0 0 0 0 0 0 0 + 4.3832 13.0669 43.6970 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.1116 13.8485 44.7809 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6823 15.0703 44.6492 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5939 15.6035 43.4558 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0036 14.9803 42.3816 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1132 13.6397 42.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0861 12.8605 41.4164 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5675 13.5801 40.4044 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.7826 12.3554 39.6519 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.8378 13.6397 38.7875 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4672 14.3138 38.6233 N 0 0 2 0 0 0 0 0 0 0 0 0 + 2.6704 15.1049 37.6526 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.7216 14.6136 36.6543 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4101 15.1533 35.4575 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6862 16.4521 35.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6008 17.1770 34.2068 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5725 18.6251 34.1509 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5409 19.1729 35.1220 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4266 18.1765 36.1028 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4943 16.9650 36.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9500 15.8925 37.2977 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9028 14.4545 39.4658 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1485 11.4474 45.2180 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0484 10.2738 45.2565 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 1 0 0 0 + 3 30 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 6 0 0 0 + 6 29 1 0 0 0 0 + 7 12 1 6 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 6 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 6 0 0 0 + 17 28 1 0 0 0 0 + 18 19 1 6 0 0 0 + 18 17 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 21 26 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 2 0 0 0 0 + 26 27 1 0 0 0 0 + 27 18 1 0 0 0 0 + 28 14 1 0 0 0 0 + 29 30 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 29 33 0 0 1 0 0 0 0 0999 V2000 + 9.1060 8.2608 42.5347 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9840 9.2461 42.0647 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.8384 10.0622 42.5364 C 0 0 2 0 0 3 0 0 0 0 0 0 + 7.6113 9.9263 44.0815 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1223 10.2823 44.4731 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5915 11.2764 43.4906 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6954 12.2713 43.9505 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4698 12.3863 45.2945 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8275 13.4189 45.8908 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3560 14.3415 45.0327 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3941 14.2681 43.7703 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1032 13.2478 43.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2610 13.1928 41.9032 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4985 14.0985 41.2195 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3206 14.5581 40.4317 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.7653 15.5598 39.8918 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5479 16.4410 38.9527 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6866 17.7631 39.0944 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6853 18.6679 37.9689 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2825 18.2008 36.8023 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0656 19.0951 35.6911 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5805 18.5984 34.5081 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3242 17.2214 34.3887 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5109 16.3671 35.4739 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9218 16.7811 36.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0805 16.0168 37.7615 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4974 15.5026 40.7746 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5525 10.8837 42.1408 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.7344 10.0059 41.7716 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 6 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 12 7 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 27 1 0 0 0 0 + 15 14 1 1 0 0 0 + 16 15 1 0 0 0 0 + 16 27 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 2 0 0 0 0 + 25 20 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 17 2 0 0 0 0 + 28 6 1 0 0 0 0 + 29 28 1 0 0 0 0 + 29 3 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 30 34 0 0 1 0 0 0 0 0999 V2000 + 9.9571 8.3434 44.4686 O 0 0 0 0 0 1 0 0 0 0 0 0 + 9.4714 8.3882 43.3075 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.0860 8.5377 43.3566 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.3528 9.4903 43.9937 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.0569 9.3374 44.5082 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5835 10.6843 44.8876 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0717 11.2498 43.5314 N 0 0 1 0 0 0 0 0 0 0 0 0 + 4.5676 12.4753 43.8180 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.3442 12.7784 45.1645 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5288 13.7664 45.4190 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1190 14.6342 44.4592 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5364 14.5302 43.1815 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2036 13.3686 42.8481 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4783 13.0857 41.5948 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1335 14.0443 40.7494 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.0588 14.4202 40.2567 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1982 15.6680 40.0269 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2316 16.4983 38.9895 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3867 17.8211 39.1947 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5002 18.6904 38.0802 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1995 18.2174 36.8642 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0542 19.1202 35.7784 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6611 18.6242 34.6114 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4745 17.1299 34.4255 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5479 16.3273 35.5118 C 0 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5.9896 10.6312 45.8833 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1825 10.6170 44.5758 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.5929 11.5764 43.8420 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9493 12.3625 44.6337 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4093 13.3684 43.9150 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.5069 14.1441 44.7304 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5526 15.0732 44.2866 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1995 14.6344 43.0949 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1071 13.9387 41.9369 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3395 13.4956 42.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7130 13.0673 41.7701 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7907 13.1898 40.3139 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2001 13.5044 39.6426 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3716 14.9602 39.6668 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6504 15.9555 38.8709 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7112 17.3713 39.0627 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4477 18.3350 38.0071 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2074 17.6315 36.8415 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0765 18.4717 35.7850 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9147 17.9809 34.5405 C 0 0 0 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15.9509 46.3196 O 0 0 0 0 0 1 0 0 0 0 0 0 + 4.7140 14.8866 45.6479 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.8910 14.8692 44.2586 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8206 13.4924 44.5112 N 0 0 2 0 0 4 0 0 0 0 0 0 + 4.5579 12.3597 43.8033 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.0528 11.2154 44.2739 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8152 10.1188 43.5782 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0199 10.1254 42.4219 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4467 11.3727 41.8871 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8281 12.3977 42.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4862 13.6700 42.0773 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4162 13.7903 41.2853 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.6286 13.6326 39.9355 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0856 15.1405 39.7378 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5278 15.7790 38.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2594 14.9365 37.4448 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4738 15.5199 36.2053 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9520 16.8149 36.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8974 17.3725 34.8818 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0555 18.6173 34.6576 C 0 0 0 0 0 3 0 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C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.3837 10.3464 45.0885 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.6375 10.3701 46.3826 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9089 11.6506 46.3032 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0579 12.0371 45.0534 N 0 0 2 0 0 0 0 0 0 0 0 0 + 4.5858 12.6669 44.1308 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.8092 13.0887 44.8104 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4240 13.6093 43.8310 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1129 11.8440 41.9104 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3005 12.7140 41.6598 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7046 12.9542 42.7404 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.3395 13.7696 42.8195 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7611 13.6035 41.1686 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.3289 15.2943 41.8829 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.9494 15.1498 40.6266 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8283 15.5817 39.4410 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.3727 16.7815 39.4858 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2871 17.8589 38.5057 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1657 17.1517 37.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1425 17.8874 36.3044 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9964 17.3519 35.0773 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1582 15.9739 34.9150 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2637 15.2121 36.0868 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1749 15.7614 37.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9130 14.9742 38.2645 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0066 13.9388 40.4529 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9843 11.3349 44.2715 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 6 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 28 1 6 0 0 0 + 6 5 1 0 0 0 0 + 7 9 1 6 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 1 0 0 0 + 12 7 1 0 0 0 0 + 14 27 1 1 0 0 0 + 14 11 1 0 0 0 0 + 14 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 1 1 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 2 0 0 0 0 + 25 20 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 17 1 0 0 0 0 + 27 16 1 0 0 0 0 + 28 3 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 30 34 0 0 1 0 0 0 0 0999 V2000 + 9.1446 7.9224 41.6363 C 0 0 0 0 0 1 0 0 0 0 0 0 + 8.8069 8.4728 42.6286 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0729 9.4657 42.1015 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.8496 9.3502 42.3105 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.0347 10.1930 41.4360 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3441 10.9951 42.0373 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4395 11.1861 43.3333 N 0 0 1 0 0 0 0 0 0 0 0 0 + 4.6516 12.1952 43.9357 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.5710 12.1936 45.2957 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8436 13.0809 45.8303 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2081 14.0419 45.1454 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3686 14.1920 43.8079 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0149 13.2397 43.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0825 13.1969 41.8699 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2820 13.9482 41.2429 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.2273 14.0069 39.6653 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3774 15.3335 39.7502 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3029 16.3529 38.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3814 17.6710 39.1909 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4090 18.6486 38.1648 C 0 0 0 0 0 3 0 0 0 0 0 0 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12.3553 44.6531 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0180 13.1518 45.5371 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1759 12.8930 46.8574 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7976 11.7974 47.3908 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.6141 11.0647 46.3405 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.6121 11.4027 45.0951 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6230 16.2291 41.8032 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0916 17.8660 39.5977 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7778 18.5537 38.5427 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5026 17.8873 37.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5710 18.8490 36.3320 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 27 1 0 0 0 0 + 2 1 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 26 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 24 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 23 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 6 0 0 0 + 11 10 1 0 0 0 0 + 11 16 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 22 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 20 1 0 0 0 0 + 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0 0 0 0 0 3 0 0 0 0 0 0 + 1.9449 15.6812 36.4310 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5791 16.8986 36.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3879 17.5188 34.9489 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7974 18.8463 34.7827 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4636 19.4863 35.7648 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6578 18.8099 37.0305 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1692 17.5512 37.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3637 16.9637 38.4575 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4632 14.9549 40.0794 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5966 10.5663 45.1257 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.6377 9.5629 44.8174 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 28 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 27 1 0 0 0 0 + 6 5 1 6 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 6 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 6 0 0 0 + 14 13 1 0 0 0 0 + 15 26 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 19 24 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 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44.4442 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.5690 12.3382 45.2664 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1039 11.3961 44.5631 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1565 11.0874 45.6281 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5943 11.1158 47.1984 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7541 11.7002 47.6223 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1880 12.4184 46.7944 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3788 13.2138 40.1572 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.8863 16.7348 39.5657 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1500 17.9766 38.7939 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4253 17.7244 37.7083 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3432 18.7591 36.8038 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 27 1 0 0 0 0 + 2 1 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 26 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 24 1 0 0 0 0 + 8 23 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 1 0 0 0 + 10 11 1 0 0 0 0 + 11 16 1 0 0 0 0 + 12 11 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 17 1 6 0 0 0 + 16 15 1 0 0 0 0 + 17 22 1 0 0 0 0 + 18 17 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 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15.2428 45.0194 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0260 15.0709 43.6730 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6866 13.9343 43.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6517 13.6840 41.9260 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7802 14.4186 41.1174 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.5280 15.6678 40.5011 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3160 15.1764 39.3207 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0636 15.9441 38.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3726 15.1670 37.0967 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.0895 15.9258 35.9513 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6686 17.2251 35.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4082 17.8862 34.6153 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8676 19.1451 34.4180 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5682 19.7385 35.4365 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7301 19.0756 36.7320 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2038 17.7872 36.9361 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4681 17.1103 38.0671 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4996 13.9415 39.6219 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6752 11.1693 44.6145 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.5649 10.1087 44.2376 C 0 0 0 0 0 3 0 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43.7110 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.3826 13.8069 44.5911 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2081 15.0084 44.0656 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4983 15.2928 42.8061 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3647 14.3056 41.8924 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3932 13.0749 42.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2587 11.9010 41.5185 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7710 12.1374 40.2310 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.6846 12.7725 39.8096 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8285 13.7102 39.1576 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6911 14.9008 38.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0458 14.5896 37.5703 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.9483 15.4229 36.5026 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7864 16.6206 36.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7129 17.3691 35.4502 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9915 18.6520 35.5221 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6464 19.1075 36.5935 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7959 18.2834 37.7332 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2448 16.9317 37.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1241 16.0768 38.6491 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6569 13.4268 39.4711 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0262 11.2275 45.6046 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.7068 10.1911 46.2268 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 3 2 1 0 0 0 0 + 3 29 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 6 0 0 0 + 6 28 1 0 0 0 0 + 7 12 1 1 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 1 0 0 0 + 15 14 1 0 0 0 0 + 16 27 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 26 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 20 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 25 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 25 24 1 0 0 0 0 + 25 26 2 0 0 0 0 + 27 14 1 0 0 0 0 + 28 29 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 29 33 0 0 1 0 0 0 0 0999 V2000 + 7.1453 7.4763 45.5434 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8915 7.8294 45.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3216 8.7261 44.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3971 8.5132 42.7025 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.8387 9.3601 41.8242 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.2802 10.5645 42.2223 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1878 10.8362 43.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6332 12.1337 44.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6802 12.2492 45.4514 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0733 13.3106 45.9420 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5270 14.2280 45.1324 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6717 14.3137 43.8607 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1259 13.1629 43.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9636 12.8923 42.0173 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1282 13.7784 41.3770 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1000 14.5209 40.6961 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.3746 15.1569 39.8559 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1955 16.1019 38.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3648 17.3975 39.0258 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3459 18.2980 37.9019 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1212 17.8072 36.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8857 18.6846 35.6204 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4259 18.1506 34.4414 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3002 16.8329 34.2911 C 0 0 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0 0 0 0 3 0 0 0 0 0 0 + 5.5205 10.2402 44.9541 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0839 11.2038 43.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4314 12.4766 44.4552 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.5993 12.7306 45.7619 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8768 13.7539 46.2599 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3536 14.6124 45.3989 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4204 14.6464 44.0977 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8791 13.4710 43.6283 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6821 13.1507 42.3151 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0097 13.9994 41.5364 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.5100 15.1162 41.0077 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1870 15.0170 39.8968 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0185 15.7406 38.7997 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6219 14.8677 37.4104 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5604 15.6283 36.1579 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8744 17.0861 36.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5450 17.6886 35.1535 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7923 19.0201 35.0873 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3518 19.5193 36.2496 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5738 18.8174 37.5871 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1262 17.4153 37.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1689 16.8906 38.7248 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8675 13.4902 39.9491 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0790 10.8545 42.6702 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.7563 9.7154 42.2956 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 6 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 10 5 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 1 0 0 0 + 13 12 1 0 0 0 0 + 14 25 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 18 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 23 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 23 22 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 15 1 0 0 0 0 + 25 12 1 0 0 0 0 + 26 4 2 0 0 0 0 + 27 26 1 0 0 0 0 + 27 1 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 28 32 0 0 1 0 0 0 0 0999 V2000 + 7.2473 9.3889 46.3205 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.3245 10.4679 45.7738 C 0 0 2 0 0 3 0 0 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36.1847 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5572 18.4589 37.3424 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0418 17.0952 37.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0313 16.2913 38.3607 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5830 13.0587 39.7748 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5848 12.3344 45.6988 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.7248 11.3719 46.4754 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 28 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 1 0 0 0 + 5 27 1 0 0 0 0 + 6 11 1 6 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 9 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 1 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 26 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 19 24 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 24 23 1 0 0 0 0 + 24 25 2 0 0 0 0 + 25 16 1 0 0 0 0 + 26 13 1 0 0 0 0 + 27 28 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 33 0 0 1 0 0 0 0 0999 V2000 + 9.1591 7.4600 39.8612 C 0 0 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37.1407 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.9312 18.0128 36.5253 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8708 18.8311 35.3774 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.3637 19.1132 34.5617 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.0852 19.0950 35.0957 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.8274 17.1346 35.6304 C 0 0 0 0 0 15 0 0 0 0 0 0 + 2.4033 16.9714 36.7003 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.4811 16.8171 38.2196 N 0 0 2 0 0 0 0 0 0 0 0 0 + 2.4450 13.7002 39.6785 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5346 11.2188 41.8835 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.3656 10.2103 41.4642 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 14 9 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 29 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 6 0 0 0 + 20 28 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 21 28 1 0 0 0 0 + 22 27 1 0 0 0 0 + 22 21 1 0 0 0 0 + 24 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40.1573 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6784 12.5441 41.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5679 14.1917 41.2660 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3026 14.3389 40.6484 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1660 14.0235 41.7734 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9542 13.6751 40.8131 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1072 12.4497 41.5764 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.0410 11.5656 41.2454 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7657 11.3967 42.4395 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5131 12.6646 44.0197 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1630 11.3626 45.1941 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.8175 11.9900 46.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9288 12.7583 45.9343 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.6285 13.7729 44.3076 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.1300 13.6368 43.8326 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2799 12.8613 43.0242 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8338 13.9419 40.0053 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0617 13.1487 43.7619 N 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4458 13.0616 44.9300 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 20 1 6 0 0 0 + 3 4 1 6 0 0 0 + 3 19 1 0 0 0 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4.0719 14.0791 41.9711 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7404 13.8051 43.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5737 13.8439 43.5886 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4723 13.7503 44.9279 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2791 13.7163 45.9456 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4499 13.7985 45.4751 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7089 13.7009 44.1862 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.1262 13.3256 43.7632 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.9806 12.8298 44.6111 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.0172 12.2100 44.2128 N 0 0 0 0 0 2 0 0 0 0 0 0 + 8.4267 12.3878 42.6673 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.6200 12.7001 41.8695 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.6859 13.4800 42.3986 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8830 14.0900 39.6757 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7119 14.7138 36.9656 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5901 15.5006 35.8586 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6766 16.8722 35.8879 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4234 17.4875 34.7687 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 27 2 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 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44.3776 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3590 14.6623 43.1173 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9590 13.4805 42.8901 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2147 13.0536 41.6371 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8095 13.7894 40.6724 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.7972 14.0337 40.1640 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.7813 15.1842 39.7251 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7999 16.0258 38.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6219 17.3257 38.9311 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9520 18.3847 37.9920 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9795 17.9145 36.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9548 19.0872 35.8046 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8361 18.8034 34.6790 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5527 17.1334 34.3651 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6737 16.1784 35.3944 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8194 16.4253 36.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8677 15.6533 37.4882 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7923 14.8893 40.3281 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 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42.0440 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 28 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 26 2 0 0 0 0 + 5 4 1 6 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 5 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 6 0 0 0 + 13 12 1 0 0 0 0 + 14 25 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 18 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 15 2 0 0 0 0 + 25 12 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 27 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 36 0 0 1 0 0 0 0 0999 V2000 + 3.0564 19.3273 34.5712 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7438 19.1027 34.7645 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.1649 17.1041 34.9541 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8520 16.7942 36.2365 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.9229 15.8784 37.1262 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8372 16.2545 38.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7554 15.3568 39.4125 N 0 0 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40.2903 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4790 17.6597 38.7796 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7121 18.6041 37.9204 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8911 18.2095 36.4778 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.4980 19.0218 35.4746 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 31 1 0 0 0 0 + 3 30 1 0 0 0 0 + 4 3 1 6 0 0 0 + 4 30 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 28 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 27 1 0 0 0 0 + 9 10 1 1 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 16 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 17 26 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 26 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 1 0 0 0 0 + 29 28 1 0 0 0 0 + 30 31 1 6 0 0 0 + 30 29 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 36 0 0 1 0 0 0 0 0999 V2000 + 7.1534 9.0255 40.9503 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.7728 8.3743 41.9682 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.1148 8.4103 43.2139 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.0896 9.3512 43.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8903 9.6808 44.8373 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2525 10.7813 45.0889 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8189 11.7090 44.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1937 12.9997 44.6173 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.2241 13.1284 45.9713 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5235 14.1303 46.4476 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8926 15.0156 45.5516 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0612 15.0733 44.2405 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6647 14.0082 43.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8160 13.8486 42.5036 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1259 14.7565 41.6952 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.4084 14.8986 40.8742 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3211 15.3076 39.8733 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9818 15.9297 38.7161 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0070 15.3451 37.7624 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.9432 15.8260 36.4070 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5927 17.0429 36.1356 C 0 0 0 0 0 0 0 0 0 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42.4726 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.3650 12.9661 43.7310 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.6022 11.9268 43.7769 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3240 11.4690 45.0601 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9305 12.2279 46.3842 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.8491 12.3744 48.0924 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3275 12.2315 48.1983 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0025 12.3634 46.9686 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1008 12.4776 46.0215 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.1774 12.9750 44.7891 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9709 14.7313 39.7001 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6233 14.7869 36.2735 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6517 15.5592 35.2207 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6524 16.9095 35.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5725 17.6921 34.2661 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 30 2 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 1 0 0 0 + 10 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 1 0 0 0 0 + 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45.7115 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2876 9.0880 47.1597 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4724 8.9457 44.5506 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.1810 9.5949 43.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 30 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 24 1 0 0 0 0 + 5 23 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 22 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 15 10 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 20 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 16 2 0 0 0 0 + 22 23 1 0 0 0 0 + 24 30 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 2 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 1 0 0 0 0 + 29 27 2 0 0 0 0 + 30 29 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 30 34 0 0 1 0 0 0 0 0999 V2000 + 4.8294 11.8622 47.4486 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.6973 12.1763 46.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4188 13.3393 45.4019 C 0 0 0 0 0 3 0 0 0 0 0 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10.0430 44.3236 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1696 8.7408 42.1413 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2371 10.4590 41.3230 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 24 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 22 1 0 0 0 0 + 8 23 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 24 1 0 0 0 0 + 11 6 1 0 0 0 0 + 15 14 3 0 0 0 0 + 16 21 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 3 0 0 0 0 + 20 15 1 0 0 0 0 + 24 33 1 6 0 0 0 + 25 26 2 0 0 0 0 + 26 31 1 0 0 0 0 + 26 30 1 0 0 0 0 + 30 29 2 0 0 0 0 + 30 28 1 0 0 0 0 + 31 27 1 0 0 0 0 + 32 25 1 0 0 0 0 + 33 32 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 33 38 0 0 1 0 0 0 0 0999 V2000 + 2.0767 13.9649 34.3411 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.1465 14.5224 35.8297 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4621 13.8360 36.9834 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8486 14.7666 37.9273 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2931 14.4539 39.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1208 15.2132 39.8237 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7386 14.7487 41.0595 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3463 13.5769 41.6846 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.9886 12.7502 42.5555 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6294 12.9123 43.8004 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8741 13.9852 44.2225 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2059 14.3456 45.3974 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1622 13.4692 46.5619 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5125 12.3664 46.1564 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9195 12.1530 44.8508 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.6110 10.9605 44.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9139 10.5757 43.3020 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.4645 9.7258 42.8517 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6536 8.9397 44.1111 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.4663 9.3266 45.3933 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0423 10.3818 45.5485 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5208 13.1053 41.3501 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9135 13.1620 39.7772 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8007 16.0344 37.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1800 17.1848 37.7321 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2247 18.2053 36.8776 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8558 19.3410 37.0287 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9473 20.3387 35.9485 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1936 19.9811 34.6449 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7228 18.9068 34.4502 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7057 18.0187 35.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2397 16.7665 35.1398 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3057 15.7807 36.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 33 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 23 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 6 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 15 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 6 0 0 0 + 15 14 1 0 0 0 0 + 16 21 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 22 8 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 4 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 25 2 0 0 0 0 + 28 27 2 0 0 0 0 + 29 28 1 0 0 0 0 + 30 29 2 0 0 0 0 + 30 31 1 0 0 0 0 + 31 26 1 0 0 0 0 + 32 31 2 0 0 0 0 + 32 33 1 0 0 0 0 + 33 24 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45.2772 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8400 11.9680 44.6755 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.3577 13.5411 41.5470 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8752 14.0479 40.2180 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7698 16.8581 35.6574 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.9768 18.4053 35.6317 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 35 1 0 0 0 0 + 3 34 1 6 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 7 1 6 0 0 0 + 12 13 1 0 0 0 0 + 14 13 1 6 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 16 1 0 0 0 0 + 17 18 1 1 0 0 0 + 18 19 2 0 0 0 0 + 18 31 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 23 2 0 0 0 0 + 25 24 1 6 0 0 0 + 25 26 1 0 0 0 0 + 27 28 1 6 0 0 0 + 27 25 1 0 0 0 0 + 27 26 1 0 0 0 0 + 29 30 1 6 0 0 0 + 29 28 1 0 0 0 0 + 29 24 1 0 0 0 0 + 31 22 1 0 0 0 0 + 31 30 1 6 0 0 0 + 32 17 1 0 0 0 0 + 33 14 1 0 0 0 0 + 33 32 1 0 0 0 0 + 35 3 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 34 40 0 0 1 0 0 0 0 0999 V2000 + 8.3488 11.0517 45.6186 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.0586 11.0582 44.6645 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3291 12.0788 44.3685 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6507 11.8917 43.1017 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.8088 12.7480 42.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9179 13.5119 43.2234 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2731 14.5197 42.2839 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3781 14.7516 40.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9043 15.6148 39.7507 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0579 16.6912 39.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7364 16.9940 41.2803 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0051 17.7963 41.8582 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4292 18.8611 41.0631 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2181 18.8197 39.5457 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3096 17.6858 38.9632 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.3823 17.7481 37.6590 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.0962 18.8124 36.8384 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3690 19.2940 35.6712 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1706 19.1218 35.6524 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.1796 20.2133 35.3635 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0561 17.3057 36.2419 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.2881 16.2645 37.5541 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8304 14.0030 40.5559 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5618 13.0110 41.2282 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.0041 10.7820 42.8729 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.9097 10.0816 41.5458 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.4695 8.8450 41.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4558 8.0884 40.4954 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.5155 6.7534 40.5487 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.6704 6.1870 42.3364 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.8111 7.0100 43.0741 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.6267 8.2526 42.7946 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8049 9.0414 43.9782 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.7019 10.2843 43.9702 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 6 0 0 0 + 15 10 1 0 0 0 0 + 16 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44.3492 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1938 14.8931 43.0345 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6361 13.8223 42.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6694 13.7505 40.8224 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3212 12.8743 40.1391 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3034 12.7291 38.7898 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6370 13.7146 38.2098 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1842 14.7772 38.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7457 15.9132 38.1668 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4833 15.7622 36.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0941 14.6756 36.5155 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6991 14.7547 35.2753 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9075 15.6017 34.3251 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1312 16.8357 34.8678 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.0755 17.9339 34.1172 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5021 19.1575 34.8635 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9476 20.1957 33.6847 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8895 20.0934 32.5028 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1813 18.9728 31.9577 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0816 17.8667 32.8131 C 0 0 0 0 0 2 0 0 0 0 0 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C 0 0 1 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 33 1 0 0 0 0 + 4 3 1 1 0 0 0 + 4 24 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 23 1 1 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 6 0 0 0 + 9 8 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 22 1 0 0 0 0 + 12 11 2 0 0 0 0 + 14 22 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 6 0 0 0 + 16 21 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 6 0 0 0 + 19 21 1 0 0 0 0 + 22 13 1 0 0 0 0 + 23 9 1 0 0 0 0 + 27 28 1 6 0 0 0 + 27 31 1 0 0 0 0 + 30 26 1 0 0 0 0 + 30 29 1 0 0 0 0 + 31 25 1 1 0 0 0 + 31 26 1 0 0 0 0 + 32 27 1 0 0 0 0 + 33 32 1 1 0 0 0 + 33 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 35 40 0 0 1 0 0 0 0 0999 V2000 + 3.4449 20.9128 32.3831 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2014 20.7315 33.6605 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5754 19.7870 34.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6599 18.9628 33.9753 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2439 17.8402 34.7343 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8222 17.5829 36.0684 C 0 0 0 0 0 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12.7258 39.4283 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8858 9.9003 43.5134 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6203 9.8797 45.1237 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 4 33 1 0 0 0 0 + 4 2 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 32 1 0 0 0 0 + 8 7 1 6 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 13 8 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 30 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 19 1 0 0 0 0 + 21 29 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 23 28 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 24 1 0 0 0 0 + 25 26 2 0 0 0 0 + 26 27 1 0 0 0 0 + 28 27 2 0 0 0 0 + 28 29 1 0 0 0 0 + 30 31 1 0 0 0 0 + 31 15 2 0 0 0 0 + 32 33 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 33 37 0 0 1 0 0 0 0 0999 V2000 + 7.0636 6.7703 45.1654 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.9238 7.4344 44.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3654 6.8324 43.2979 O 0 0 0 0 0 0 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C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.5273 9.4239 43.7025 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.5274 8.9803 44.6544 O 0 0 0 0 0 1 0 0 0 0 0 0 + 7.4676 9.6748 44.3884 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.4921 10.5464 44.4873 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6384 13.6382 41.2734 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.0749 14.2774 40.1370 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4813 16.3525 37.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9562 16.6644 35.9790 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5645 17.7959 35.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4093 18.6534 34.4557 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2327 19.5755 34.1348 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1580 20.0738 35.1223 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1130 19.4177 36.4560 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3682 18.2289 36.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5029 17.2100 37.3927 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 21 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 13 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 2 0 0 0 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45.9555 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9216 11.9155 44.6810 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.5662 10.6439 44.2831 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.8444 10.3673 44.5570 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.3202 8.9181 44.2654 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.5908 8.2675 43.8990 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0776 8.4224 44.8008 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.4105 10.2190 45.0035 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.7028 13.5326 41.5731 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2106 14.7345 40.8300 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4928 16.6272 37.9235 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9908 17.5255 37.2690 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7365 17.9304 36.2108 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.3529 18.8132 35.1307 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1947 19.4382 34.5876 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4054 19.8860 35.5321 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4939 18.1193 35.8899 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5995 17.1728 36.4471 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.7837 16.2717 37.4030 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 21 1 0 0 0 0 + 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0 0 0 3 0 0 0 0 0 0 + 3.6414 17.8479 36.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6245 16.7044 37.7151 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 13 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 19 14 1 0 0 0 0 + 20 6 2 0 0 0 0 + 21 3 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 30 1 0 0 0 0 + 22 2 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 23 1 0 0 0 0 + 24 29 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 25 1 0 0 0 0 + 26 27 2 0 0 0 0 + 27 28 1 0 0 0 0 + 29 28 2 0 0 0 0 + 29 30 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 28 34 0 0 1 0 0 0 0 0999 V2000 + 7.9871 11.5318 44.0298 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.0479 12.0283 43.1128 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.4889 11.3473 43.7069 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4722 11.7868 43.1263 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.3063 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42.1629 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3664 11.8542 42.7253 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2908 12.2626 44.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6950 11.4301 45.1667 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5291 11.8131 46.4651 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8923 13.0020 46.6572 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4898 13.8342 45.6545 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6958 13.4730 44.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3075 14.3460 43.2997 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3620 13.9959 42.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9081 14.7960 41.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6751 15.0550 40.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7275 15.5564 38.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7707 16.7716 38.3688 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7974 16.6832 37.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8302 17.7424 36.0862 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6886 17.4119 34.8163 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5568 16.0780 34.3630 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6868 15.0451 35.2984 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7040 15.3892 36.6157 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7399 14.6948 37.7613 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2117 13.2390 37.7455 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8503 12.7105 41.7585 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8603 12.1016 40.5515 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 10 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 3 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 17 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 15 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 12 1 0 0 0 0 + 25 4 1 0 0 0 0 + 26 2 2 0 0 0 0 + 26 25 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 32 36 0 0 1 0 0 0 0 0999 V2000 + 9.1885 10.4185 40.1357 C 0 0 0 0 0 1 0 0 0 0 0 0 + 8.2011 9.5665 40.7465 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.1223 10.4376 40.8160 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2582 9.8593 41.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4455 8.8679 42.4978 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2182 10.7393 42.0949 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.9549 10.8945 43.5836 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4712 12.1880 43.7301 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2780 12.9522 44.8579 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3717 12.4367 46.1907 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1136 13.0799 47.3290 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6766 14.3027 46.9550 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5373 14.9209 45.6957 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7930 14.3321 44.7041 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.4442 14.7527 43.3192 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6827 14.0116 42.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6837 14.4300 40.8424 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2953 14.0859 40.1625 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4680 14.3076 38.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6786 15.5561 38.2692 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5218 15.6293 36.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6709 16.7620 36.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4544 16.6974 34.8314 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5027 17.8161 34.0327 C 0 0 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10.2851 38.9373 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4851 11.2234 38.5889 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.0095 10.7689 38.5953 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2489 11.6200 38.2187 C 0 0 2 0 0 3 0 0 0 0 0 0 + 0.7971 11.0944 37.7574 C 0 0 2 0 0 3 0 0 0 0 0 0 + 0.4247 11.1040 36.8591 C 0 0 0 0 0 1 0 0 0 0 0 0 + 0.6628 12.7872 37.6735 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1043 13.5304 38.3247 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0361 12.6824 38.1324 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.8232 12.3004 38.6290 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4647 13.3331 39.2923 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.3234 10.4758 41.7959 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4181 11.4867 41.5200 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 4 1 6 0 0 0 + 6 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 6 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 9 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 16 29 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 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40.5251 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2448 13.0803 41.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5307 13.6813 42.3298 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9724 13.1404 43.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1832 13.8704 44.5673 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2445 13.5350 45.6308 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1114 12.7422 46.2874 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0660 12.1167 45.3573 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9886 12.2337 44.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9652 11.5657 43.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8316 10.5433 43.1788 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.2373 10.2623 41.9260 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.6212 9.6681 41.8167 C 0 0 0 0 0 15 0 0 0 0 0 0 + 8.2780 9.4151 41.1906 F 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8613 9.6679 40.5159 F 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8848 9.0154 42.9541 F 0 0 0 0 0 15 0 0 0 0 0 0 + 5.4734 11.1557 41.1013 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8688 11.9676 41.8033 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 12 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 11 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 7 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46.0558 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8880 13.8674 45.0251 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0240 13.4823 43.7796 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.7821 14.3758 42.6337 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7581 13.9484 41.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7723 14.7809 40.2029 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0574 15.0801 39.5423 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6479 15.3765 38.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9892 16.4249 37.6186 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3258 16.3478 36.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3498 17.3547 35.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9789 18.5801 35.7309 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2631 19.5573 34.7518 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6758 19.3648 33.5196 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.8986 18.2266 33.2997 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.7692 17.1888 34.2525 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.5172 15.2213 36.4446 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.7144 14.5812 37.6161 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7128 13.0406 37.7971 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7830 12.5728 41.1950 N 0 0 0 0 0 0 0 0 0 0 0 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2.8680 12.8793 37.9769 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9545 12.7450 41.8761 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0346 12.0369 40.7257 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 10 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 18 2 0 0 0 0 + 24 17 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 15 1 0 0 0 0 + 27 12 1 0 0 0 0 + 27 4 1 0 0 0 0 + 28 2 2 0 0 0 0 + 28 27 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 28 32 0 0 1 0 0 0 0 0999 V2000 + 6.3596 9.7951 44.3576 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.7584 10.4092 43.9364 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1890 11.2705 44.7481 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7232 12.1811 44.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1185 13.3969 44.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8723 13.8211 45.7790 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3166 14.9250 46.1835 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0129 15.6854 45.3353 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2511 15.3684 44.1365 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8005 14.2524 43.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9255 13.6576 42.4580 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5613 12.5136 41.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2127 11.8822 40.5419 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2687 11.8822 39.8820 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2082 12.7509 39.1697 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.9469 13.6599 38.5359 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9133 14.2099 38.1392 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.5037 15.3142 37.3459 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8580 16.6743 37.1595 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6256 17.7984 36.2230 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.8377 17.5189 35.4274 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.4912 16.1188 35.6386 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.5990 15.3026 36.9199 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0991 13.0192 38.3829 C 0 0 0 0 0 2 0 0 0 0 0 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12.6156 38.5469 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1989 12.3290 42.3136 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9969 11.6627 41.1576 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 10 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 18 2 0 0 0 0 + 24 17 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 15 1 0 0 0 0 + 27 12 1 0 0 0 0 + 27 4 1 0 0 0 0 + 28 2 2 0 0 0 0 + 28 27 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 34 0 0 1 0 0 0 0 0999 V2000 + 1.5107 18.8799 33.3864 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.2819 18.9873 34.6024 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2099 17.8406 35.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5787 16.9105 34.9109 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.3248 15.9859 35.8283 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.0918 15.8424 36.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8900 14.6608 37.7004 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8681 14.1958 38.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8651 14.7529 38.9988 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8508 12.7709 38.8524 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.6980 11.7509 37.7561 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4846 12.2176 39.8849 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5845 12.7673 41.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1937 12.1105 42.0868 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1745 12.7225 43.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5885 13.9088 43.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6676 13.8866 45.1060 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3000 12.8218 45.5476 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6006 12.0902 44.4866 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4099 10.8826 44.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7573 10.2431 43.4261 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.8796 9.3669 43.5069 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.1828 8.8041 44.6348 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.5291 9.1676 45.7696 C 0 0 0 0 0 3 0 0 0 0 0 0 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0 0 1 0 0 0 0 0999 V2000 + 6.1967 5.0233 38.7908 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.2904 5.6795 38.2526 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8727 6.9055 38.7231 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8083 7.5147 38.1917 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5718 8.9292 38.5095 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3231 9.5040 39.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4259 10.8719 39.8238 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7985 11.9009 39.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9871 11.7517 38.1110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4454 13.2410 39.3065 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.1498 13.1791 40.1210 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.6352 13.6504 40.4324 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8120 13.3089 41.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6281 12.5005 42.3519 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4801 12.2636 43.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7642 12.9913 44.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8616 12.4038 45.7556 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5802 11.3779 45.7790 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0892 11.3975 44.5250 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2556 10.5925 44.3371 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.5320 11.5005 43.7965 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.2714 11.0489 42.8466 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.6163 9.5785 42.8743 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0483 9.6557 43.3202 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9549 13.9731 43.9126 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1225 14.5481 44.7041 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0032 14.0265 42.5764 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1664 8.6651 40.1999 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.4956 7.3476 39.8222 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 29 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 28 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 1 1 0 0 0 + 10 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 27 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 19 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 20 1 0 0 0 0 + 25 16 1 0 0 0 0 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37.7252 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.6016 4.3524 38.2137 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.2743 3.9515 38.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6816 2.6637 38.8382 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4647 4.2821 38.7316 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.3009 5.4961 37.7441 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9411 8.2712 36.7683 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.7371 9.0072 37.9607 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1759 10.1561 40.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2400 10.1807 39.0999 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1690 11.1364 41.1556 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1367 12.8260 43.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7410 13.5236 42.5206 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3509 14.8634 42.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9377 15.5468 41.4137 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8577 14.6858 40.3117 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 31 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 28 1 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44.1310 O 0 0 0 0 0 1 0 0 0 0 0 0 + 5.2471 6.9856 43.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2199 7.8169 44.6796 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1023 8.0915 44.2987 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4552 7.8313 43.2716 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7318 7.2380 42.7437 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6031 6.9037 42.9446 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.7409 7.5818 45.3770 C 0 0 0 0 0 1 0 0 0 0 0 0 + 8.1005 8.2664 45.4630 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.8268 10.4501 45.2063 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0482 11.3463 44.9881 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2599 13.3626 44.7431 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6780 14.3959 44.6353 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3609 14.8606 43.3099 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5267 14.2739 42.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1502 14.6893 41.0777 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2020 13.9054 39.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9028 14.4228 38.6172 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5140 15.6711 38.5964 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4637 16.1848 37.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 + 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36.0885 C 0 0 0 0 0 2 0 0 0 0 0 0 + -0.6369 15.1384 36.4080 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.1841 14.6905 37.3976 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 1 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 24 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 20 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 2 0 0 0 0 + 10 19 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 18 1 0 0 0 0 + 12 11 1 1 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 1 0 0 0 + 14 16 1 0 0 0 0 + 15 12 1 0 0 0 0 + 15 13 1 0 0 0 0 + 18 17 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 6 1 0 0 0 0 + 24 23 1 6 0 0 0 + 25 24 1 0 0 0 0 + 26 27 1 6 0 0 0 + 26 3 1 0 0 0 0 + 26 25 1 0 0 0 0 + 28 27 1 6 0 0 0 + 29 34 1 6 0 0 0 + 29 30 1 0 0 0 0 + 29 28 1 0 0 0 0 + 30 31 1 6 0 0 0 + 30 28 1 0 0 0 0 + 32 33 2 0 0 0 0 + 33 34 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 3.3176 15.0319 45.5871 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.1876 15.0691 44.1401 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6486 13.8800 43.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2726 12.9071 44.3439 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42.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9764 12.5121 41.6714 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5802 13.7392 42.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1824 14.7938 41.4753 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2100 14.4872 40.0513 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 24 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 22 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 6 0 0 0 + 17 20 1 0 0 0 0 + 17 16 1 0 0 0 0 + 19 17 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 14 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 10 2 0 0 0 0 + 24 5 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 3 2 0 0 0 0 + 27 26 1 0 0 0 0 + 28 27 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 34 37 0 0 1 0 0 0 0 0999 V2000 + 1.8939 16.2896 40.6653 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.4092 15.6915 39.4254 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.2526 16.2774 38.3003 N 0 0 0 0 0 2 0 0 0 0 0 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41.4217 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.6805 13.1990 41.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6385 13.0357 42.3093 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0157 11.1398 42.2559 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.2277 11.4098 43.5810 B 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1809 12.0420 45.1644 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0873 11.2844 46.0602 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.2448 10.1615 45.7618 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5251 9.4303 46.7289 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.2630 8.0462 46.2232 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.3225 7.5931 44.9102 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.8351 8.3420 44.0037 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.5679 9.5076 44.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2962 9.9333 43.1767 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1949 14.5212 41.1190 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2670 14.3543 40.3621 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 3 1 0 0 0 0 + 5 15 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 14 2 0 0 0 0 + 8 13 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 2 0 0 0 0 + 10 9 1 0 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14.9972 35.9794 C 0 0 2 0 0 3 0 0 0 0 0 0 + -0.3495 14.6401 37.1945 N 0 0 2 0 0 0 0 0 0 0 0 0 + 4.3467 13.9233 39.8193 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1169 13.0129 40.8395 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 3 1 6 0 0 0 + 6 5 1 0 0 0 0 + 7 14 1 0 0 0 0 + 7 8 1 1 0 0 0 + 7 6 1 0 0 0 0 + 8 13 1 0 0 0 0 + 9 2 1 1 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 1 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 5 1 0 0 0 0 + 16 17 1 1 0 0 0 + 16 9 1 0 0 0 0 + 16 2 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 32 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 25 24 1 6 0 0 0 + 25 30 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 26 1 0 0 0 0 + 29 28 1 1 0 0 0 + 29 25 1 0 0 0 0 + 29 30 1 0 0 0 0 + 30 31 1 1 0 0 0 + 31 23 1 6 0 0 0 + 31 22 1 0 0 0 0 + 33 10 1 0 0 0 0 + 33 16 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 33 37 0 0 1 0 0 0 0 0999 V2000 + 0.9622 14.6809 37.1463 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.0236 15.1651 37.4355 N 0 0 0 0 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43.8857 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.6895 10.8255 42.6934 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0666 14.2467 40.4120 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.5386 13.8773 39.2993 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0723 14.4555 38.4945 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0047 15.9481 38.5646 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.8196 17.1320 37.7719 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7097 17.2804 36.9482 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5985 18.3220 35.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7976 17.6937 34.8545 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.5930 18.3842 33.6988 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4270 19.4047 33.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3275 20.0347 32.0453 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9153 21.0631 31.4988 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9522 21.7237 32.3972 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2477 20.9785 33.8320 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2747 19.8732 34.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0886 19.4450 35.6738 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9961 16.0678 39.5100 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4560 15.2828 40.5239 C 0 0 0 0 0 3 0 0 0 0 0 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OpenBabel12012218223D + + 31 35 0 0 1 0 0 0 0 0999 V2000 + 6.3790 12.6291 41.2078 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.0692 12.8973 41.2268 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5115 12.3446 42.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5919 12.2704 42.3163 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1502 11.7055 43.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0860 10.8293 43.1515 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.5677 10.0180 44.1564 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.1164 10.2524 45.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2586 9.6328 46.6832 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.8229 10.1788 47.7575 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9035 11.1149 47.3501 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2054 10.9950 45.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5670 11.7084 44.5455 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2846 13.6693 40.3380 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.3053 13.4924 40.0231 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4329 14.1484 39.2166 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6816 15.0860 38.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0367 16.2335 37.8649 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1857 16.1508 36.6126 C 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40.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7502 14.8717 39.1251 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9488 15.9161 38.9751 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9104 16.6190 37.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1867 16.1409 36.5366 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.0962 16.9464 35.3943 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5891 18.2222 35.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5355 19.0969 34.3128 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4486 20.1502 34.0988 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3233 20.5211 35.1933 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1890 19.7666 36.4206 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3606 18.5716 36.7231 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4622 17.7393 37.6637 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3615 14.2420 40.8087 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9686 13.3335 41.5213 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 5 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 28 1 0 0 0 0 + 11 2 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 2 0 0 0 0 + 13 12 1 0 0 0 0 + 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39.4956 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.3045 8.3026 40.8663 C 0 0 2 0 0 3 0 0 0 0 0 0 + 7.5180 6.8055 40.9019 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.5189 6.4610 39.7887 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.2673 5.1964 39.2124 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.1102 4.4254 40.0059 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.2948 4.6820 41.2098 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.7810 5.8298 41.5711 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.4442 8.7780 41.8191 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6204 11.7646 42.9126 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0299 12.4665 41.8419 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4723 13.7277 41.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9694 14.4029 40.9142 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9574 13.6462 39.7093 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 23 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 22 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 6 0 0 0 + 12 14 1 0 0 0 0 + 12 11 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 6 0 0 0 + 15 22 1 0 0 0 0 + 16 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9.6904 40.4185 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.6834 9.8908 39.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5224 10.0008 38.0140 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.7504 9.9476 36.6359 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.3290 10.1232 36.3985 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.1379 10.7992 37.4217 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.6082 10.2474 38.5189 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.2837 10.3878 41.4623 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7516 11.7470 43.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3708 12.2873 42.2981 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6706 13.4392 42.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2474 13.8997 40.8335 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3145 12.8514 39.8975 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 1 0 0 0 0 + 12 13 1 6 0 0 0 + 12 11 1 0 0 0 0 + 14 12 1 0 0 0 0 + 15 16 1 6 0 0 0 + 15 14 1 0 0 0 0 + 15 22 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 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36.9545 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.9216 19.6162 36.4945 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3658 20.4729 36.0683 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7250 17.5564 35.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6973 17.8457 34.4557 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8073 16.5880 33.3568 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1509 15.4941 33.4863 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3656 15.2386 34.8958 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0526 16.1400 36.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5680 15.8722 37.3133 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0054 12.2474 40.4640 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9491 11.3515 41.2080 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4983 9.9418 43.2906 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 10 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 4 2 0 0 0 0 + 12 11 1 6 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 1 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 1 0 0 0 + 20 19 1 0 0 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C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3258 14.9791 44.7748 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5300 14.8805 45.9954 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3556 13.9184 46.3636 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6787 12.8862 45.6353 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6081 11.5945 42.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0888 12.4728 41.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2905 13.2855 41.2961 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4209 14.1037 40.4513 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7730 14.1278 39.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9464 14.9153 38.4791 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9287 15.1310 37.5234 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5016 16.4735 36.8446 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9582 16.3931 35.7730 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.0395 17.5418 35.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4140 17.5892 33.9292 N 0 0 0 0 0 2 0 0 0 0 0 0 + 0.6895 16.9226 33.5244 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.6603 17.7363 32.3929 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.3844 18.6340 31.7950 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7453 18.7408 35.5598 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1619 19.6759 34.7929 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3074 20.6447 35.1516 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7424 20.5450 36.1925 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0388 19.5276 37.2150 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2235 18.6841 36.7633 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1130 17.5506 37.4619 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6233 13.3147 38.9815 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2966 12.3844 39.8446 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1168 10.3870 41.7336 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 10 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 4 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 31 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 25 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 30 1 0 0 0 0 + 26 27 2 0 0 0 0 + 26 25 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 2 0 0 0 0 + 30 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33.8360 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5804 19.0090 34.3569 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9833 18.8806 35.6889 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7911 17.5757 36.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2593 17.4480 37.6423 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0878 16.3120 38.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6138 16.1221 39.5466 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5546 17.2008 39.9088 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9083 16.8456 41.3397 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5104 17.7894 41.7844 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1372 12.8311 40.7483 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6538 12.1528 41.8409 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.7841 9.4367 42.8065 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 5 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 4 1 0 0 0 0 + 12 33 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 32 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 27 1 0 0 0 0 + 18 17 1 0 0 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3.6466 12.2638 40.9756 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 11 1 0 0 0 0 + 7 6 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 5 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 36 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 21 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 23 2 0 0 0 0 + 26 25 1 0 0 0 0 + 26 27 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 34 1 0 0 0 0 + 29 21 1 0 0 0 0 + 30 29 2 0 0 0 0 + 31 32 2 0 0 0 0 + 31 30 1 0 0 0 0 + 32 33 1 0 0 0 0 + 33 34 2 0 0 0 0 + 34 35 1 0 0 0 0 + 35 19 2 0 0 0 0 + 36 37 1 0 0 0 0 + 37 13 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 40 44 0 0 1 0 0 0 0 0999 V2000 + 5.5368 9.7099 40.8144 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.4695 10.2405 42.2465 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7298 9.4171 43.1470 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5299 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45.1244 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.4655 8.4914 43.9362 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5343 7.8068 44.2444 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4209 7.3229 45.4892 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6644 6.7491 45.7537 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1851 7.4959 45.6485 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.3264 10.5746 44.3140 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.4285 11.1502 43.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2764 11.6126 43.5159 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5120 12.3987 42.5494 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9678 12.2974 41.2592 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.3712 12.8091 40.2296 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3640 13.7287 40.7377 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5459 15.1834 40.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8488 15.2086 39.0232 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6730 16.4450 38.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0082 16.5174 37.2378 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4522 15.2320 36.8308 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.1163 15.5119 35.3500 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.0402 16.2387 34.5147 O 0 0 0 0 0 0 0 0 0 0 0 0 + 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38.0483 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0557 10.4921 38.1070 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2102 15.8135 36.9961 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6410 15.5331 35.8627 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.8526 16.5711 34.8302 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1985 17.8591 35.1444 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6858 18.1839 36.2297 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7948 17.0977 37.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3610 17.5443 38.2662 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9547 15.3559 41.8430 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.9108 14.5718 43.3041 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 12 1 0 0 0 0 + 5 4 1 1 0 0 0 + 6 7 1 6 0 0 0 + 6 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 6 1 0 0 0 0 + 12 2 1 6 0 0 0 + 13 34 1 6 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 21 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 23 2 0 0 0 0 + 26 31 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35.1098 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4524 17.9260 35.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7065 18.8701 34.3091 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6458 19.8381 34.3914 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2612 20.0342 35.6232 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9341 19.1618 36.6807 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0875 18.0883 36.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9693 17.2591 37.4694 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3191 12.7870 39.8442 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8852 12.4326 40.9767 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8184 11.7304 43.8684 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3914 10.6476 43.0314 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.6089 9.5360 43.3354 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.2869 8.5490 42.6852 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.9432 8.7447 41.6978 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.9195 9.8758 41.3817 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6359 10.5399 41.9279 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9649 11.5216 45.1736 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 24 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 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0 + 3.2388 14.8917 39.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5593 15.1680 38.5184 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1950 16.0215 38.1362 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8116 16.8784 37.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3752 16.6098 35.9108 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4159 17.6257 35.0951 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1755 18.8253 35.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6743 19.6392 34.3440 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6290 20.5740 34.5165 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0573 20.7529 35.7344 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5814 19.9502 36.8196 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5965 18.9458 36.6368 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3533 18.1104 37.5847 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4331 15.8023 40.5969 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9325 15.3773 41.7468 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.7413 10.6635 43.9442 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.6537 9.8625 43.4492 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 32 1 0 0 0 0 + 3 2 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 31 1 0 0 0 0 + 5 6 1 1 0 0 0 + 6 7 1 0 0 0 0 + 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40.3932 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2353 14.1513 39.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4495 14.8234 38.7497 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1556 15.2894 38.1230 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4323 16.1232 36.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6084 15.7792 35.9719 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.6577 16.6528 34.8321 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3525 17.8639 34.9833 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4205 18.7627 33.9207 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3088 19.8305 33.8927 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0424 20.0627 35.0559 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7345 19.3172 36.2220 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0088 18.0891 36.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0893 17.2508 37.0767 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2218 12.7364 39.7543 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7516 12.2934 40.8791 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0078 11.4450 43.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5000 10.4045 42.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1777 10.5944 41.6060 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.6055 9.5143 40.7180 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.4362 8.3922 41.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5930 7.3169 40.1429 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7941 8.1538 42.1856 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.3713 9.1319 42.9583 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.3677 11.1543 44.9109 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 25 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 23 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 22 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 16 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 21 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 20 1 0 0 0 0 + 21 22 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 7 2 0 0 0 0 + 25 33 1 0 0 0 0 + 26 32 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 2 0 0 0 0 + 28 29 2 0 0 0 0 + 28 27 1 0 0 0 0 + 29 31 1 0 0 0 0 + 30 29 1 0 0 0 0 + 31 32 2 0 0 0 0 + 33 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 32 36 0 0 1 0 0 0 0 0999 V2000 + 3.8804 13.9628 47.3750 O 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16.0183 36.6741 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.0403 16.9680 35.6162 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8262 17.9501 35.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9655 18.9618 35.0430 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9485 19.8294 35.2753 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7020 19.8895 36.4314 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5054 18.8306 37.3428 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6318 17.7998 37.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6587 16.8036 37.7844 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1147 14.0496 40.5417 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6994 13.4240 41.5019 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8734 13.5042 44.9808 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 11 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 6 1 0 0 0 0 + 13 5 2 0 0 0 0 + 13 32 1 0 0 0 0 + 14 13 1 6 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 6 0 0 0 + 17 30 1 0 0 0 0 + 17 16 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 29 1 0 0 0 0 + 20 19 1 0 0 0 0 + 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42.0697 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0280 11.8662 44.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8270 10.8904 43.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8245 11.3809 42.6857 C 0 0 0 0 0 3 0 0 0 0 0 0 + 8.0093 10.8134 42.2638 C 0 0 0 0 0 3 0 0 0 0 0 0 + 8.0695 9.6706 42.5142 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.9900 9.0087 43.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4143 7.7955 43.2263 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9686 9.7596 43.7861 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0969 11.7347 45.7363 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 24 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 1 0 0 0 + 9 8 1 0 0 0 0 + 9 22 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 21 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 20 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 19 1 0 0 0 0 + 20 21 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 6 1 0 0 0 0 + 24 32 1 0 0 0 0 + 25 31 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 2 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45.8682 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 24 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 1 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 1 0 0 0 + 9 22 1 0 0 0 0 + 9 8 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 20 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 12 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 6 1 0 0 0 0 + 24 35 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 24 1 6 0 0 0 + 27 26 1 0 0 0 0 + 28 29 1 1 0 0 0 + 28 27 1 0 0 0 0 + 29 32 1 0 0 0 0 + 30 29 1 0 0 0 0 + 31 29 1 0 0 0 0 + 33 28 1 0 0 0 0 + 33 34 1 0 0 0 0 + 34 25 1 0 0 0 0 + 35 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 33 37 0 0 1 0 0 0 0 0999 V2000 + 9.1572 9.7176 39.2748 C 0 0 0 0 0 1 0 0 0 0 0 0 + 8.9517 11.0525 39.4632 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1574 11.2744 40.4902 C 0 0 1 0 0 3 0 0 0 0 0 0 + 8.3583 10.7986 41.5558 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.6002 11.1201 42.7143 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.6317 11.8320 42.7796 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.5924 11.8005 43.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1422 11.3171 45.0123 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4321 11.2783 46.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7861 11.1682 47.4942 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1232 11.7635 46.1438 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6591 12.3094 44.9885 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3991 12.3665 43.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8493 12.7808 42.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3629 14.0945 42.3373 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8251 14.5376 41.1468 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7958 13.7469 39.9746 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3216 14.2597 38.7520 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8852 15.3044 38.5810 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2721 15.9585 37.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5827 15.7769 36.2840 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.7381 16.7451 35.3002 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5373 17.8372 35.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7478 18.7839 34.4467 C 0 0 0 0 0 3 0 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0 + 3.2844 19.3814 34.7501 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8501 19.6210 36.0026 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7543 18.6967 37.0349 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0338 17.4924 36.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7971 16.5702 37.7536 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5429 14.3620 40.6098 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2121 14.1212 41.7892 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0490 12.0309 44.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7004 10.8731 43.6585 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.3920 10.2952 42.6337 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.4410 9.3545 42.0621 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.6786 9.2688 42.6407 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.5496 9.3836 43.4558 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.4622 10.0978 44.0385 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0896 11.9555 45.7307 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 24 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 1 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 1 0 0 0 + 9 8 1 0 0 0 0 + 9 22 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 21 1 0 0 0 0 + 12 11 1 0 0 0 0 + 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46.1740 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 24 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 23 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 22 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 6 0 0 0 + 12 21 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 20 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 20 19 2 0 0 0 0 + 20 21 1 0 0 0 0 + 23 6 1 0 0 0 0 + 24 25 1 6 0 0 0 + 24 31 1 0 0 0 0 + 25 30 1 1 0 0 0 + 25 26 1 0 0 0 0 + 26 27 3 0 0 0 0 + 29 30 1 0 0 0 0 + 29 28 1 0 0 0 0 + 31 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 35 0 0 1 0 0 0 0 0999 V2000 + 4.6515 11.9069 48.0580 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5490 12.0963 46.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9190 13.0887 46.3103 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7077 13.4053 44.9641 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4808 12.6043 44.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4310 12.7957 42.6461 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.5202 12.1381 41.6960 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0275 12.3520 40.2766 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3935 13.5996 40.2759 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.1895 14.0830 39.6179 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0356 14.5447 38.8785 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2760 15.5535 37.9368 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5900 15.2610 36.7782 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.8457 16.0777 35.6724 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4902 17.2814 35.8809 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5827 18.2100 34.8833 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2687 19.3564 35.1143 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0886 19.5384 36.2405 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8917 18.5812 37.1904 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1511 17.3991 37.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1182 16.6171 38.0692 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8146 14.3792 41.1294 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2953 13.9158 42.3039 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1369 11.6360 44.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9649 10.6670 43.8269 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.9416 11.0401 43.0259 C 0 0 0 0 0 2 0 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4.5714 12.2045 46.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8469 13.2068 46.2011 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6506 13.4649 44.8912 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3983 12.6652 43.9265 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3105 12.7896 42.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3375 13.9254 42.2115 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9761 14.3925 40.9689 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4249 13.5908 40.1712 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.1492 14.1242 39.5785 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9526 14.6146 38.8273 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2856 15.5446 37.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5519 15.2805 36.7191 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.7757 16.0544 35.5899 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4550 17.2906 35.7654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5160 18.1553 34.7079 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1198 19.3009 34.9234 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9852 19.5853 36.0929 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8582 18.6606 37.1503 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1266 17.4399 36.9758 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1496 16.6276 37.9612 N 0 0 0 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0 0 0 + 23 6 1 0 0 0 0 + 24 32 1 0 0 0 0 + 25 31 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 2 0 0 0 0 + 27 28 2 0 0 0 0 + 27 26 1 0 0 0 0 + 28 30 1 0 0 0 0 + 29 28 1 0 0 0 0 + 30 31 2 0 0 0 0 + 32 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 28 31 0 0 0 0 0 0 0 0999 V2000 + 4.9539 12.1528 47.8526 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9059 12.2000 46.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9403 13.1559 46.2264 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7043 13.4846 44.9618 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3012 12.8523 43.8442 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8896 13.1023 42.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6371 13.4469 41.4686 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2303 13.9532 40.3368 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0327 13.6204 39.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3451 14.1868 38.8205 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5940 14.9907 38.3017 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5805 15.9057 37.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1062 15.8517 36.2485 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2285 16.7607 35.4003 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6133 17.8958 35.7787 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2030 17.9655 37.0892 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2664 16.9702 37.8849 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0882 12.7361 40.5925 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5240 12.8422 42.1411 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1298 11.8778 44.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6495 10.8955 43.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9371 10.0582 42.3041 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.4966 9.2251 41.5316 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.7596 9.0615 41.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6407 7.9709 40.6463 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6662 9.9670 42.3320 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.0599 10.8263 43.1023 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.5432 11.6536 45.4830 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 20 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 18 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 17 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 6 2 0 0 0 0 + 20 28 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 24 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 26 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 27 2 0 0 0 0 + 27 21 1 0 0 0 0 + 28 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 35 0 0 1 0 0 0 0 0999 V2000 + 5.0386 11.6180 47.7412 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1248 11.9440 46.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2986 13.0068 46.2242 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2180 13.5140 45.0229 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6348 12.7564 43.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2864 13.1507 42.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0274 13.5203 41.5471 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4617 14.1919 40.5595 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1953 14.3166 40.4299 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.3503 15.2185 39.8412 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0365 15.3043 38.6770 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8264 16.3190 37.9932 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.9932 16.7501 37.6308 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7687 17.9331 36.9681 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.5401 19.1938 36.8360 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4632 19.9633 35.4657 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3511 19.7288 34.7658 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4118 18.9559 35.2064 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7515 18.1923 36.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9075 16.8940 37.0373 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4666 13.3206 40.8702 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9727 13.1005 42.2583 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.3462 11.6447 44.1369 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.9447 10.7496 43.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1898 10.0509 42.2276 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.8313 9.2114 41.3313 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.2133 9.0688 41.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0349 8.4420 40.6467 F 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0205 9.8398 42.2695 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.3960 10.6153 43.1221 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.7481 11.3762 45.4508 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 23 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 1 6 0 0 0 + 9 8 1 0 0 0 0 + 9 21 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 6 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 1 0 0 0 + 14 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 14 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 12 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 6 2 0 0 0 0 + 23 24 1 6 0 0 0 + 23 31 1 0 0 0 0 + 24 30 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 27 2 0 0 0 0 + 26 25 1 0 0 0 0 + 27 29 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 30 2 0 0 0 0 + 31 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 30 34 0 0 0 0 0 0 0 0999 V2000 + 5.4022 11.2673 48.1041 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4696 11.4806 46.9337 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5402 12.3529 46.5855 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4662 12.9972 45.3844 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9374 12.2416 44.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5787 12.6237 42.9035 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1318 12.5336 42.7667 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6694 12.3745 41.4093 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3717 13.1910 40.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4463 13.7202 39.5574 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0192 14.2551 38.7177 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8807 15.4594 38.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1798 15.3555 37.0402 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3699 16.3393 36.0643 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0067 17.4865 36.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2132 18.7347 36.0264 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0693 19.4284 36.7531 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3257 18.7260 37.8733 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6288 17.5559 37.8334 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6921 16.5456 38.7288 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6308 13.6145 40.8490 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.2407 13.0881 41.9301 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.7643 11.2310 44.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4270 10.3792 43.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7607 10.3257 43.4058 C 0 0 0 0 0 3 0 0 0 0 0 0 + 8.3990 9.5731 42.4412 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.4836 8.6400 41.7456 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.1215 8.6372 41.9207 C 0 0 0 0 0 3 0 0 0 0 0 0 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2 0 0 3 0 0 0 0 0 0 + 3.9660 13.3446 43.3602 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.8057 13.6101 42.5922 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4955 14.1090 41.4942 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2267 14.0274 41.1119 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.6573 13.7342 39.6163 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5107 14.3821 38.9846 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5650 15.1370 38.3508 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.3881 15.6649 37.2614 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4810 16.6803 36.9426 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6785 16.6291 37.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9208 16.8080 37.6179 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.5014 15.3065 36.7996 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.6588 14.4715 37.1776 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8382 15.6884 38.1660 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.9321 15.0990 38.6352 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4100 14.6218 42.4165 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7318 14.2156 43.1995 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.2032 11.2545 43.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1841 10.7741 42.5213 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.8333 10.0811 42.0248 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.7124 9.5277 40.9728 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4496 10.2837 39.8921 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9942 10.5451 38.2600 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9901 10.8485 40.1814 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6882 10.9441 41.5552 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.6818 10.4071 44.7931 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 1 0 0 0 + 6 7 1 6 0 0 0 + 6 5 1 0 0 0 0 + 7 22 1 0 0 0 0 + 8 21 1 0 0 0 0 + 9 8 2 0 0 0 0 + 11 10 2 0 0 0 0 + 12 20 1 0 0 0 0 + 12 11 1 6 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 19 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 18 1 0 0 0 0 + 19 18 1 6 0 0 0 + 19 20 1 0 0 0 0 + 22 21 1 1 0 0 0 + 22 6 1 0 0 0 0 + 23 5 1 0 0 0 0 + 23 31 2 0 0 0 0 + 24 23 1 6 0 0 0 + 25 26 1 1 0 0 0 + 25 24 1 0 0 0 0 + 27 29 2 0 0 0 0 + 27 26 1 0 0 0 0 + 28 27 1 0 0 0 0 + 30 29 1 6 0 0 0 + 30 25 1 0 0 0 0 + 30 24 1 0 0 0 0 + 31 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 35 0 0 1 0 0 0 0 0999 V2000 + 4.9974 10.5998 47.3980 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9952 10.9668 46.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2460 12.3337 46.3032 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4675 13.1213 45.1695 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1402 12.7822 43.9379 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1702 13.3885 42.6812 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.2768 13.4420 41.6618 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6745 14.8074 40.7064 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8435 15.2418 40.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3982 16.2851 39.7212 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5141 16.5507 39.3867 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6926 15.8180 38.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2672 16.4140 37.4643 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.5343 15.7496 36.4977 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.9229 14.5585 36.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2550 13.5430 36.4547 N 0 0 0 0 0 2 0 0 0 0 0 0 + -0.1030 12.6763 36.6109 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.0382 12.6441 37.2615 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.4549 13.8520 37.6365 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4221 14.5398 38.4594 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8874 14.6909 40.9783 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.7340 13.9400 42.2195 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6146 11.5769 43.9522 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.7151 10.9398 42.8463 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.6370 10.9423 41.7963 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2187 10.6614 41.3352 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.6258 10.0732 40.7639 C 0 0 2 0 0 3 0 0 0 0 0 0 + 0.8143 9.5577 39.3927 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9271 9.9491 41.9173 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.7054 10.5499 42.9525 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8913 10.6461 44.8694 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 22 1 0 0 0 0 + 7 6 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 21 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 20 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 19 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 22 6 1 0 0 0 0 + 23 5 1 6 0 0 0 + 23 31 1 0 0 0 0 + 24 25 1 6 0 0 0 + 24 30 1 0 0 0 0 + 24 23 1 0 0 0 0 + 26 25 1 6 0 0 0 + 26 29 1 0 0 0 0 + 27 28 1 1 0 0 0 + 27 26 1 0 0 0 0 + 27 29 1 0 0 0 0 + 29 30 1 6 0 0 0 + 31 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 30 36 0 0 1 0 0 0 0 0999 V2000 + 5.7697 10.8143 48.1840 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6814 11.1103 46.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4686 11.7167 47.1649 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9791 12.0022 45.9962 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5893 12.0233 44.7116 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7931 12.3308 43.4896 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.6172 12.7636 42.7295 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.7545 13.2513 41.5057 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7138 12.4880 40.5599 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.2892 12.7460 39.3571 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8882 13.8076 39.1484 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4541 14.9273 38.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0697 15.1546 37.2880 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6337 16.3091 36.6136 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2943 17.2200 37.4725 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.7843 18.4580 37.3063 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6988 18.7948 38.1097 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7679 17.7974 38.8958 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7820 16.8533 38.5941 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2876 15.6991 39.2579 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6922 11.4769 41.2254 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9808 12.1245 42.9297 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.7725 11.5331 44.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5664 11.6175 43.3402 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.5566 11.7447 42.2374 C 0 0 2 0 0 3 0 0 0 0 0 0 + 7.2277 11.8423 41.1004 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.9751 11.8025 41.0050 N 0 0 0 0 0 2 0 0 0 0 0 0 + 8.4315 11.9407 42.1430 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.6720 11.8566 43.2497 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.2850 11.0078 45.5890 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 6 0 0 0 + 7 8 1 1 0 0 0 + 7 22 1 0 0 0 0 + 7 6 1 0 0 0 0 + 9 10 1 1 0 0 0 + 9 21 1 0 0 0 0 + 9 8 1 0 0 0 0 + 11 10 1 0 0 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37.2043 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1027 16.9455 35.9844 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8428 18.0322 36.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 32 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 6 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 29 2 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 28 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 16 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 17 1 0 0 0 0 + 20 14 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 26 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 + 27 21 2 0 0 0 0 + 30 7 1 0 0 0 0 + 31 32 1 0 0 0 0 + 31 30 1 0 0 0 0 + 32 5 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 32 36 0 0 1 0 0 0 0 0999 V2000 + 2.8299 19.2146 34.3411 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.1586 18.9067 35.7777 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1763 19.4676 36.4056 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5156 18.6809 37.5491 C 0 0 0 0 0 3 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 + 8.2324 7.7276 41.3793 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1481 9.7225 42.3504 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.5263 10.5011 43.1376 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0070 13.2085 41.5864 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3833 13.8660 40.5996 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.9036 15.7891 36.9917 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1668 16.7304 35.9930 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9176 17.7942 36.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 32 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 1 6 0 0 0 + 10 29 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 6 0 0 0 + 14 20 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 17 1 0 0 0 0 + 20 21 1 6 0 0 0 + 20 19 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 2 0 0 0 0 + 24 26 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 27 2 0 0 0 0 + 27 21 1 0 0 0 0 + 28 13 1 0 0 0 0 + 29 28 2 0 0 0 0 + 30 7 2 0 0 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4.6625 13.8474 41.3576 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1862 14.2973 40.2141 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1294 13.6336 39.6609 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.0399 14.0903 38.9022 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8864 14.9654 38.4793 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2890 15.6828 37.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5709 15.5172 36.2149 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.7507 16.4706 35.2638 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5105 17.6098 35.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6161 18.5513 34.5113 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4098 19.6131 34.6468 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0913 19.8016 35.9041 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9089 18.8932 37.0027 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1339 17.7670 36.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0747 16.8305 37.6760 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9480 12.2044 39.9261 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1752 12.0811 41.2365 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7932 13.4579 44.3674 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9359 13.1720 45.6329 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7374 12.0497 46.1330 C 0 0 0 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38.4834 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0951 15.7872 37.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6989 15.8761 36.3416 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1347 17.0232 35.5668 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9658 17.9390 36.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2967 19.0568 35.3857 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2833 19.9235 35.8390 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8098 19.6389 37.0234 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3606 18.5952 37.7398 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4713 17.6761 37.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0518 16.7073 37.9162 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3357 14.5217 41.0789 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0222 14.1600 42.3398 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7085 12.9192 44.9475 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 1 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 1 0 0 0 + 9 11 1 0 0 0 0 + 9 8 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 6 1 0 0 0 0 + 13 5 2 0 0 0 0 + 13 32 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 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46.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4710 12.7849 46.8326 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9344 11.8408 46.0867 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9788 11.9322 44.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6655 10.8364 43.8307 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7818 11.1926 43.1429 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.7169 10.3255 42.6063 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.4243 9.0907 42.6252 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3708 8.7912 43.3187 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.3899 9.6270 43.8799 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3736 12.9777 43.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2375 13.0391 42.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8161 14.1547 42.1900 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3757 14.4299 40.9414 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3617 13.5956 40.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4361 13.8698 38.9927 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9941 14.7084 38.5901 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3081 15.5135 37.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7384 15.1761 36.3912 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.9598 16.0215 35.3042 C 0 0 0 0 0 3 0 0 0 0 0 0 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C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4828 10.3474 43.9929 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0910 9.2975 43.4358 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.0545 8.3059 42.8836 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.4571 7.8676 43.4731 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.0723 9.0577 44.1538 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.8571 10.3578 44.1290 C 0 0 2 0 0 3 0 0 0 0 0 0 + 7.4952 11.4292 44.4514 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2204 12.5358 43.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8270 11.7596 40.1510 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 7 1 0 0 0 0 + 3 2 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 28 2 0 0 0 0 + 6 8 1 1 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 27 1 0 0 0 0 + 12 11 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 25 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 21 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 25 24 1 0 0 0 0 + 25 26 1 1 0 0 0 + 27 19 2 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 + 2.8360 17.4795 38.7847 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9145 18.3386 37.5980 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8354 17.6008 36.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6707 18.4283 35.3031 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8276 17.8939 34.1656 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8154 16.5016 34.0879 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8025 15.7175 35.2162 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7686 16.1721 36.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1743 15.5192 37.5263 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3902 15.7219 40.9461 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5920 11.0455 43.8481 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.3824 10.0110 43.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5782 9.1067 44.4087 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 30 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 14 9 2 0 0 0 0 + 15 14 1 1 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 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13.9974 42.6556 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8772 14.5264 43.8522 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0867 14.0583 45.0278 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7702 12.9361 45.0323 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1549 12.2142 46.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8498 12.6310 47.4995 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.8258 11.1706 45.7756 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9522 11.2542 44.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9316 10.3822 43.7612 C 0 0 1 0 0 3 0 0 0 0 0 0 + 7.4585 10.9211 43.9386 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.0524 9.4120 43.9989 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.7726 8.2545 44.0280 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1356 9.1481 44.2728 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2875 12.3382 43.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5135 10.8855 41.2541 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 8 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 5 1 6 0 0 0 + 6 27 1 6 0 0 0 + 7 9 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 26 1 0 0 0 0 + 13 12 2 0 0 0 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N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8023 18.0353 36.3902 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4327 18.6679 35.0799 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.9959 17.7340 34.1499 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.9029 16.4794 34.8651 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3955 14.3153 36.6780 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1134 13.3320 37.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5264 12.1076 37.0368 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6927 12.0501 35.5177 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.9764 11.1202 34.7718 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3372 10.8172 33.4753 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.0662 10.6239 35.2309 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.8520 10.6280 35.1751 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3119 13.6727 38.7937 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8416 12.8628 39.7888 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9954 13.8196 45.5018 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3981 13.9170 46.9541 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0663 12.8686 47.1341 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9107 12.0302 46.1175 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 31 1 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C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 8 2 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 9 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 27 1 0 0 0 0 + 12 11 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 2 0 0 0 0 + 19 18 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 27 19 2 0 0 0 0 + 27 15 1 0 0 0 0 + 28 10 1 0 0 0 0 + 29 5 1 0 0 0 0 + 29 28 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 3.5701 13.5283 46.8838 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9590 12.7572 45.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5565 11.6779 45.5204 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6642 11.4542 44.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3571 10.2737 43.7236 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.6065 9.4480 44.5268 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.6889 8.0233 44.6077 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.5256 8.4156 43.9683 O 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44.4564 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6035 13.2174 44.6893 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 1 0 0 0 + 5 9 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 10 4 2 0 0 0 0 + 10 28 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 23 2 0 0 0 0 + 19 22 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 19 1 0 0 0 0 + 23 15 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 12 1 0 0 0 0 + 25 11 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 2 0 0 0 0 + 27 28 1 0 0 0 0 + 28 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 26 30 0 0 1 0 0 0 0 0999 V2000 + 3.9140 12.5326 47.6371 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1650 12.2202 46.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8309 11.1805 45.7273 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8237 11.3931 44.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7139 10.5888 43.4895 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.1937 11.0511 43.4960 C 0 0 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13.0495 45.2215 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 4 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 4 2 0 0 0 0 + 11 26 1 0 0 0 0 + 12 23 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 21 1 0 0 0 0 + 16 15 1 6 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 13 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 2 0 0 0 0 + 26 25 1 0 0 0 0 + 26 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 27 29 0 0 1 0 0 0 0 0999 V2000 + -1.1514 10.3511 37.6758 C 0 0 0 0 0 1 0 0 0 0 0 0 + -0.4055 11.4984 36.7556 N 0 0 0 0 0 2 0 0 0 0 0 0 + 0.7317 11.9117 37.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5362 13.2590 37.2236 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8783 13.3049 37.6754 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2664 12.7256 38.7731 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.3819 11.5431 39.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 + 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37.6694 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.4246 16.1486 36.2303 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0137 15.4742 35.2177 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7666 14.4736 35.8894 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9698 12.7358 37.8886 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8693 12.3687 38.7942 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.9815 11.5562 38.6224 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.4963 10.5673 39.7622 C 0 0 2 0 0 3 0 0 0 0 0 0 + 7.1913 9.7173 39.4628 C 0 0 2 0 0 0 0 0 0 0 0 0 + 6.1906 9.3042 39.3745 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.8506 9.1630 40.8776 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.8637 9.6942 38.4157 O 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3499 12.4407 40.1143 N 0 0 1 0 0 0 0 0 0 0 0 0 + 4.8274 11.7579 41.2357 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 6 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 5 1 1 0 0 0 + 6 4 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 3 1 0 0 0 0 + 11 2 1 1 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 1 0 0 0 + 12 11 1 0 0 0 0 + 14 13 1 1 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 6 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 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C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1555 15.2643 39.6623 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8851 14.6194 40.4767 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.8650 13.6036 40.8242 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2529 12.9320 41.8931 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6245 11.5018 41.9852 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9650 10.9231 43.1707 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9678 11.6614 44.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4022 11.2967 45.4984 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9520 12.0013 46.6620 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4556 13.0871 46.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0850 14.0698 47.9342 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1697 13.5784 45.3025 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5249 12.9131 44.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2201 13.4951 42.9408 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8018 13.7652 39.9338 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4019 16.9101 35.5542 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.7777 16.2850 34.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8702 16.7985 33.4100 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 6 0 0 0 + 3 5 1 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47.2453 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.6891 11.3287 45.4933 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7741 11.4038 44.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6392 10.4655 43.3922 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.8169 9.3548 43.9713 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.6096 8.3730 43.8588 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.4422 9.0596 43.4693 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1591 10.6865 43.5370 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1432 12.5025 43.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7915 13.1353 39.9602 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 7 1 0 0 0 0 + 3 2 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 26 1 0 0 0 0 + 6 8 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 25 1 0 0 0 0 + 12 11 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 24 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 1 1 0 0 0 + 22 21 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 22 1 0 0 0 0 + 25 19 2 0 0 0 0 + 25 15 1 0 0 0 0 + 26 10 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C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.5477 9.5590 43.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8896 8.6945 44.3727 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 31 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 30 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 14 9 2 0 0 0 0 + 15 14 1 1 0 0 0 + 16 15 1 0 0 0 0 + 17 29 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 21 27 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 23 25 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 2 0 0 0 0 + 27 28 1 0 0 0 0 + 28 18 1 0 0 0 0 + 29 15 1 0 0 0 0 + 31 30 2 0 0 0 0 + 31 32 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 32 0 0 1 0 0 0 0 0999 V2000 + 3.3739 14.9980 38.5685 C 0 0 0 0 0 15 0 0 0 0 0 0 + 3.7212 13.8654 39.2100 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3212 12.6808 39.3146 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.4564 12.4503 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43.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2418 13.3151 42.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6521 12.7837 41.2932 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3358 11.3452 41.0239 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8250 11.2691 40.4808 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4258 12.0889 39.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1930 12.3370 38.7272 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.1884 13.5351 37.9829 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3575 14.2010 37.4667 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.0671 14.8228 36.2312 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.4695 15.6244 36.2497 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.7072 15.4499 35.5237 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6394 13.8229 37.9919 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6227 13.1470 39.1770 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.8770 13.6329 40.2167 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7775 14.5128 42.5580 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1650 14.9428 43.7388 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1665 14.3925 44.8959 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8169 13.2345 44.8790 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 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45.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6438 11.8003 45.1970 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6891 11.6634 43.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4762 10.5774 43.2722 C 0 0 1 0 0 3 0 0 0 0 0 0 + 7.0246 10.8370 43.6455 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.9983 9.0560 43.8699 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.2193 8.4050 43.7146 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7988 9.6616 43.4338 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0668 12.7003 43.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7852 13.1264 41.9299 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0104 12.4641 40.8090 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3630 11.2158 40.6532 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2360 10.4460 39.9376 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6409 11.0159 38.9294 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5241 10.6668 37.9349 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.3113 12.0400 37.1654 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1678 12.9323 37.6821 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1169 13.9948 37.0398 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5299 13.3821 35.7925 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4568 14.1764 34.9701 C 0 0 0 0 0 1 0 0 0 0 0 0 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END +$$$$ + + OpenBabel12012218223D + + 30 34 0 0 1 0 0 0 0 0999 V2000 + 1.4307 16.3538 38.7439 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.1996 15.8026 39.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9606 15.2655 39.1404 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9143 14.6226 40.0324 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1767 13.6876 39.5650 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.2619 14.4379 39.4223 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.4325 14.9963 38.9495 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.0979 14.0691 38.2394 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2277 14.6006 38.7912 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.3511 14.7870 41.1000 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.5412 14.1868 42.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2113 12.9568 42.5848 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5169 12.0177 41.4816 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3061 11.0593 41.6131 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5194 10.5659 42.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1197 9.3659 43.0186 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4054 8.9210 44.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9030 7.5795 44.0973 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.5770 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42.1337 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.9791 14.3982 41.6870 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2901 15.4510 40.9314 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1485 15.5128 39.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4941 14.7853 38.5930 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4480 14.8622 37.3780 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4080 15.9168 36.8126 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4244 16.1971 35.5051 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0173 17.4597 35.0823 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4205 18.1566 36.0333 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.0902 19.7214 35.5891 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7767 17.7218 37.3180 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0839 16.5165 37.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0649 16.3433 39.0011 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6208 15.6649 41.7062 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2097 12.1513 41.2298 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.0187 11.5648 40.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0103 12.0600 39.0715 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 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43.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1229 13.4954 39.9075 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 8 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 27 1 0 0 0 0 + 7 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 26 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 17 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 25 1 0 0 0 0 + 21 20 1 1 0 0 0 + 22 23 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 23 1 0 0 0 0 + 26 20 2 0 0 0 0 + 26 16 1 0 0 0 0 + 27 11 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 36 0 0 1 0 0 0 0 0999 V2000 + 4.2746 12.8910 47.2516 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5286 12.3896 45.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2448 11.3257 45.5759 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0179 11.2498 44.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3563 9.9489 43.6564 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1834 9.2573 43.1976 C 0 0 0 0 0 3 0 0 0 0 0 0 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1 0 0 0 0 0 0 + 2.4972 8.8357 39.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5458 9.4455 38.7601 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.7252 10.7209 38.8034 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8077 11.3938 39.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7810 10.6263 40.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5926 9.3083 40.1485 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8332 11.2608 40.8779 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6438 12.6597 41.1543 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1729 13.0921 42.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4659 14.1908 42.3623 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9004 14.6246 43.5382 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9760 14.1134 44.7289 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8124 13.0448 44.7456 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1458 12.3106 45.8304 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5239 12.6493 47.1430 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.9410 11.3444 45.5305 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0975 11.4381 44.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1125 10.6071 43.4941 C 0 0 1 0 0 3 0 0 0 0 0 0 + 7.4361 10.7369 44.0177 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.9522 9.3732 43.9040 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.7141 8.2802 43.8530 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5529 8.9870 43.6569 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3621 12.4766 43.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3080 13.3432 39.9323 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1288 12.7965 39.3192 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 7 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 24 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 17 15 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 23 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 1 1 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 18 2 0 0 0 0 + 24 14 1 0 0 0 0 + 25 9 1 0 0 0 0 + 26 5 1 0 0 0 0 + 26 25 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 32 36 0 0 0 0 0 0 0 0999 V2000 + 4.1451 15.7236 48.1620 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1083 14.5937 47.1343 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4272 13.4790 46.8674 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5278 12.6722 45.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2443 11.7009 45.9109 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.7110 10.9068 44.8857 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1176 11.0980 43.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5096 10.1802 42.6558 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4665 12.1983 43.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0833 12.6930 42.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3891 13.8602 41.9245 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3180 14.0418 40.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9810 15.1486 39.6639 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0013 15.0439 38.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9077 16.1315 37.7105 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5423 16.1252 36.3787 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5603 17.4115 35.7694 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0823 18.2539 36.7786 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2041 17.4434 37.9697 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1573 13.6090 37.8656 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6473 12.5812 38.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0478 11.3258 38.1210 N 0 0 0 0 0 0 0 0 0 0 0 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41.6572 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.2146 11.3537 42.9206 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4805 12.5304 43.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5559 12.6817 44.8187 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0070 13.6625 45.3833 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2642 14.5646 44.6694 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2164 14.5503 43.3435 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8353 13.4719 42.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6006 13.3373 41.2578 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.3410 13.9299 40.5659 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2424 14.4611 39.6020 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9500 15.4944 38.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8146 15.2922 37.8983 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.8251 16.0734 36.6722 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7408 17.1622 36.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6099 18.1146 35.5616 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3278 19.2730 35.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3902 19.9590 34.3782 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2126 19.4646 36.6266 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3143 18.5450 37.6820 C 0 0 0 0 0 3 0 0 0 0 0 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C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.7779 15.3742 36.0889 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3763 16.6705 35.9339 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1599 17.3677 34.7709 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7023 18.6804 34.6458 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3200 19.1739 35.7348 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4255 20.5120 35.3483 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5763 18.4976 36.9520 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0806 17.1754 36.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4157 16.5207 38.0390 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7832 15.6832 40.3673 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0807 15.2691 41.7877 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.4214 10.8847 43.0499 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.1988 10.1974 42.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2596 9.5234 42.6885 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 33 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 32 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 9 2 0 0 0 0 + 14 13 1 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44.9961 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5153 14.7697 44.2164 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5822 14.7448 42.9488 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0397 13.5695 42.3479 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1419 13.5395 40.9223 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.1589 13.7386 39.9405 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4479 14.8250 39.5021 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1826 16.0492 38.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0451 17.2212 39.4690 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1733 18.2955 38.6244 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2359 18.3044 37.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2200 19.3485 36.4156 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7967 19.2054 35.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1781 20.2049 34.1421 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4789 17.9768 34.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7821 17.6913 33.1740 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4943 16.7898 35.5776 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9001 16.9586 36.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9288 15.9106 37.6763 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5213 14.3804 40.2026 C 0 0 0 0 0 3 0 0 0 0 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C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7101 19.3032 36.1942 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8355 18.8589 35.3523 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4077 17.4058 35.7725 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.9409 15.2081 37.4999 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.5884 14.1664 38.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7682 13.2386 38.0702 N 0 0 0 0 0 2 0 0 0 0 0 0 + 0.2461 12.8924 36.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2033 11.4838 36.4420 C 0 0 0 0 0 3 0 0 0 0 0 0 + -1.1028 10.8611 35.7521 C 0 0 0 0 0 2 0 0 0 0 0 0 + -1.7175 11.3330 35.5622 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8697 12.5329 35.7869 C 0 0 0 0 0 3 0 0 0 0 0 0 + -0.9564 13.3839 36.5326 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5331 14.0833 39.4367 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2346 13.6040 40.7404 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 4 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 6 2 0 0 0 0 + 11 10 1 0 0 0 0 + 11 2 2 0 0 0 0 + 12 11 1 6 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 1 0 0 0 + 15 14 1 0 0 0 0 + 16 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37.4495 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.4446 12.9456 35.9012 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.7523 13.9898 35.2091 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.9508 12.4716 35.1470 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.0269 13.6877 38.2388 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6594 13.9299 39.4132 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.5126 12.9759 39.7839 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.6790 13.1524 40.8510 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4585 14.3014 41.5756 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9897 14.2479 42.7855 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3813 15.2679 43.2970 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0566 15.2901 44.5780 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0905 14.2986 45.4200 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7404 13.2384 44.9645 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9781 12.0906 45.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5430 12.0794 47.0406 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5333 11.2159 44.9597 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7538 11.8367 43.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6621 11.1809 42.7737 C 0 0 1 0 0 3 0 0 0 0 0 0 + 7.0600 11.0152 43.2789 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.2941 9.6137 42.9085 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1655 8.9022 42.3289 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0604 9.6989 42.5236 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1390 13.0746 43.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1086 15.6167 40.8249 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1130 15.4797 39.9728 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 12 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 6 0 0 0 + 6 5 1 0 0 0 0 + 6 10 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 7 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 31 1 6 0 0 0 + 12 13 1 6 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 29 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 20 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 23 1 1 0 0 0 + 26 25 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 24 1 0 0 0 0 + 29 23 2 0 0 0 0 + 29 19 1 0 0 0 0 + 30 14 1 0 0 0 0 + 31 30 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 30 34 0 0 1 0 0 0 0 0999 V2000 + 8.9817 10.6525 36.9437 C 0 0 0 0 0 1 0 0 0 0 0 0 + 8.2094 10.8451 38.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3153 11.7881 38.1122 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4098 11.7379 39.1817 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.2268 10.7511 40.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0876 9.7039 39.8612 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0270 8.4991 40.7186 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6435 9.1024 41.9499 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5709 8.0662 40.7641 F 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5257 7.3808 40.2822 F 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0295 9.6866 38.8659 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3369 11.0344 41.1388 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7159 12.1659 41.3292 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1994 12.8047 42.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4338 13.9304 42.2992 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8887 14.4648 43.3469 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0504 14.1524 44.5972 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7318 13.0315 44.7456 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0514 12.4294 45.9605 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6591 12.9766 47.2462 C 0 0 0 0 0 1 0 0 0 0 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1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 22 2 0 0 0 0 + 28 18 1 0 0 0 0 + 29 13 1 0 0 0 0 + 30 29 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 35 0 0 1 0 0 0 0 0999 V2000 + 7.9826 6.8699 43.9322 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.2454 7.9582 43.7774 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2675 8.8390 42.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1632 8.9595 41.9034 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2100 9.8925 42.8983 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0289 10.7133 41.7488 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1501 11.7919 41.8927 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7572 12.2190 43.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0646 13.5340 43.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7834 13.8199 44.6677 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2424 14.9640 44.9513 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9660 15.8203 43.9522 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0805 15.4889 42.6130 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6153 14.3303 42.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6962 13.9989 40.8913 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.6990 13.8306 39.8051 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1643 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8.1341 42.3622 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.8219 8.8952 43.0082 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.5128 9.9577 43.6256 C 0 0 1 0 0 3 0 0 0 0 0 0 + 7.5313 10.8540 44.1339 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2454 12.5580 44.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9053 13.2717 43.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0543 12.7400 41.8083 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3946 12.3715 41.4107 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3046 11.3694 40.2548 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9911 11.4275 39.2992 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.7017 10.5316 38.3679 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2896 11.0178 37.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2706 10.0464 36.0311 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3405 9.7715 35.4000 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1955 8.8212 36.2571 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.5062 12.1827 37.3576 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6939 13.0159 38.3912 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.3372 14.5267 38.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5612 15.5511 38.6898 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1427 14.9174 39.2940 F 0 0 0 0 0 0 0 0 0 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44.1305 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.2966 8.9931 44.2901 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.7189 10.2565 44.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3054 11.2922 44.5077 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2071 12.4286 43.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0339 12.5101 42.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4545 11.6418 41.2362 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0095 10.5312 41.3605 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0243 9.8471 40.6621 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3247 10.1497 39.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4028 9.8235 38.4394 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4085 10.7716 37.3307 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1233 11.6394 37.7866 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4906 12.7071 36.9462 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1896 13.2852 36.4068 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4537 11.7861 35.7112 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.6566 11.3573 39.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5496 12.2118 39.8059 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4325 13.5870 41.7397 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0245 14.5720 42.5617 C 0 0 0 0 0 3 0 0 0 0 0 0 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39.8501 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0809 14.1820 42.1748 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7098 14.8037 43.3258 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9004 14.4637 44.5273 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5859 13.3061 44.6186 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 1 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 10 4 2 0 0 0 0 + 10 27 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 6 0 0 0 + 15 14 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 22 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 1 0 0 0 0 + 19 21 1 0 0 0 0 + 22 15 1 0 0 0 0 + 22 23 1 1 0 0 0 + 23 12 1 0 0 0 0 + 24 11 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 2 0 0 0 0 + 26 27 1 0 0 0 0 + 27 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 27 32 0 0 1 0 0 0 0 0999 V2000 + 8.0071 11.3035 39.9054 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.9571 10.8914 38.9880 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0032 11.9539 38.8727 C 0 0 1 0 0 3 0 0 0 0 0 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12.1960 44.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0732 13.2605 44.2723 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2003 13.9737 45.0592 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2204 14.7416 45.7200 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7352 15.6648 46.4817 N 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1135 14.5790 40.4720 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1315 18.1580 36.2721 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 3 0 0 0 0 + 2 3 1 0 0 0 0 + 3 28 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 27 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 1 1 0 0 0 + 15 23 1 0 0 0 0 + 16 15 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 22 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 27 14 1 0 0 0 0 + 28 7 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 26 29 0 0 0 0 0 0 0 0999 V2000 + 1.4752 14.1016 37.3291 C 0 0 0 0 0 1 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36.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5392 18.2883 35.2120 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0360 18.0097 33.9572 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.3945 16.8088 33.7427 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.1607 15.8774 34.7790 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9651 16.0373 35.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 19 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 3 0 0 0 0 + 18 11 2 0 0 0 0 + 18 15 1 0 0 0 0 + 19 7 1 0 0 0 0 + 20 3 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 21 2 0 0 0 0 + 26 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 7.9747 8.9452 43.4815 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0988 9.4503 43.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2486 10.3353 44.7035 C 0 0 0 0 0 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37.5535 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3694 14.2559 40.2097 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4939 11.2560 44.0078 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 3 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 10 8 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 1 0 0 0 + 14 24 1 0 0 0 0 + 14 13 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 18 1 6 0 0 0 + 17 16 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 2 0 0 0 0 + 22 21 1 1 0 0 0 + 22 17 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 15 1 0 0 0 0 + 24 11 1 0 0 0 0 + 25 7 1 0 0 0 0 + 25 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 26 29 0 0 1 0 0 0 0 0999 V2000 + 4.8287 11.1798 43.0670 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.9189 11.6077 44.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3398 10.7021 45.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2637 9.3505 44.9467 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9998 10.8344 46.7101 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4823 12.0104 47.1870 C 0 0 0 0 0 3 0 0 0 0 0 0 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15.2802 40.0258 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.4092 16.2082 38.9402 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5053 16.6206 38.3708 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8535 17.7950 37.6301 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.1214 19.0732 37.1001 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6556 19.5431 35.8971 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7825 18.8545 35.2962 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4799 17.5006 35.7177 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9400 17.2436 37.0211 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.4480 16.3621 38.0022 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1873 15.1634 40.7846 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3756 14.6949 42.0924 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9101 12.3537 46.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4930 13.7875 47.1223 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 24 2 0 0 0 0 + 7 8 2 0 0 0 0 + 7 6 1 0 0 0 0 + 9 7 1 0 0 0 0 + 10 23 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 1 0 0 0 + 12 11 1 0 0 0 0 + 12 22 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 16 1 6 0 0 0 + 15 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37.1623 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.6709 16.3079 35.6216 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3368 17.3250 34.9723 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5931 18.3532 35.6157 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6105 17.8363 36.7243 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5760 16.3421 37.2379 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.0953 15.4196 38.0970 N 0 0 2 0 0 0 0 0 0 0 0 0 + 3.0992 13.1829 40.3258 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9309 13.1370 41.9617 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 3 2 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 2 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 6 1 0 0 0 0 + 9 7 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 22 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 21 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 20 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 13 1 0 0 0 0 + 23 10 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 11 12 0 0 1 0 0 0 0 0999 V2000 + 3.8567 14.1823 47.3116 C 0 0 0 0 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OpenBabel12012218223D + + 31 27 0 0 1 0 0 0 0 0999 V2000 + 6.1851 11.3753 44.4568 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3352 11.7600 43.9118 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9879 11.8754 44.7302 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0864 12.5965 44.3345 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8157 12.9878 42.0046 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2859 13.0986 41.8593 N 0 0 2 0 0 4 0 0 0 0 0 0 + 3.8034 13.3092 40.8944 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4557 12.6235 40.9522 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1317 12.3107 39.5906 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0439 12.7749 38.9101 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3527 14.1747 38.4607 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.4338 15.6753 37.6535 N 0 0 1 0 0 0 0 0 0 0 0 0 + 1.6034 16.8951 37.5719 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.1300 16.8786 36.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5420 17.3890 35.4930 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.3383 17.6158 33.0855 C 0 0 0 0 0 15 0 0 0 0 0 0 + -1.7347 18.3669 32.6744 C 0 0 0 0 0 15 0 0 0 0 0 0 + -2.2930 17.8231 35.3774 C 0 0 0 0 0 15 0 0 0 0 0 0 + 0.4462 18.4158 37.8619 C 0 0 0 0 0 15 0 0 0 0 0 0 + 2.2084 16.2973 37.6957 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.3049 15.4994 38.5789 N 0 0 0 0 0 1 0 0 0 0 0 0 + 2.4544 14.2166 38.2222 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.0962 14.2903 38.0841 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.6487 14.8460 37.0443 N 0 0 2 0 0 4 0 0 0 0 0 0 + 2.2162 15.4100 37.8311 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.6273 15.5770 36.2729 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.6008 14.8774 34.3962 O 0 0 0 0 0 1 0 0 0 0 0 0 + 2.0078 14.3380 34.4214 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.7530 14.5141 35.5099 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.9856 11.9209 42.1064 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8806 12.2555 42.8381 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 31 1 0 0 0 0 + 6 8 1 6 0 0 0 + 6 5 1 0 0 0 0 + 6 30 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 10 9 3 0 0 0 0 + 12 20 1 0 0 0 0 + 12 25 1 0 0 0 0 + 13 20 1 0 0 0 0 + 14 26 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 20 25 1 0 0 0 0 + 22 11 3 0 0 0 0 + 24 12 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 23 1 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N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9217 13.8198 43.8608 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4891 13.1549 45.0399 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 6 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 31 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 1 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 14 2 0 0 0 0 + 20 13 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 11 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 29 1 0 0 0 0 + 25 24 1 6 0 0 0 + 25 27 1 0 0 0 0 + 27 26 1 0 0 0 0 + 27 28 1 0 0 0 0 + 29 30 1 6 0 0 0 + 29 25 1 0 0 0 0 + 29 27 1 0 0 0 0 + 31 32 2 0 0 0 0 + 32 6 1 0 0 0 0 + 32 33 1 0 0 0 0 + 33 2 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 27 30 0 0 1 0 0 0 0 0999 V2000 + 4.2814 10.7133 39.3407 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.6874 11.7066 38.4903 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2828 12.6203 38.9543 C 0 0 0 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3.1049 14.3702 44.5017 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.3227 14.6088 45.6303 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6076 13.9495 43.1037 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7762 14.0121 41.8965 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8800 12.9649 41.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1698 12.6956 40.1355 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1190 11.9960 39.8836 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3916 10.5220 39.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9923 9.8432 38.8211 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3229 8.4830 39.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9949 7.1374 38.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8735 6.9958 37.8358 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8571 5.8393 36.9764 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5057 4.8827 36.9695 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6240 5.1502 37.7420 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.7525 6.2934 38.5849 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.0892 8.3967 40.3184 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.1949 9.6662 40.6141 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8956 10.0043 41.9314 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.7442 9.9016 43.1328 C 0 0 1 0 0 3 0 0 0 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16.3651 43.5562 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0326 15.7393 42.4492 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.8876 16.3924 41.0961 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.6334 14.4603 42.4019 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7177 13.6087 41.3747 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3691 12.5818 41.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8004 11.4005 41.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1068 10.5033 41.1296 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.0397 9.5755 41.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0865 8.3529 41.2448 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1211 7.8237 42.0058 C 0 0 2 0 0 3 0 0 0 0 0 0 + 7.4697 6.4369 41.8021 C 0 0 2 0 0 3 0 0 0 0 0 0 + 8.0279 5.6382 42.7659 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.3837 4.3886 42.5596 C 0 0 0 0 0 3 0 0 0 0 0 0 + 8.2158 3.9014 41.2933 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.9841 4.6597 40.2676 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.8647 6.0683 40.5843 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.3925 8.5528 42.9468 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.7300 9.6105 42.7450 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.7374 10.7148 43.4814 C 0 0 0 0 0 1 0 0 0 0 0 0 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0 + 3.6391 15.0331 45.8554 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4314 15.1667 44.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8855 16.3987 43.9850 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7438 14.1208 43.7368 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4001 13.9565 42.5638 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0064 12.8687 42.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8696 12.3943 40.7872 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8981 11.7426 40.1060 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4775 10.4856 39.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1945 9.6927 38.7858 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8217 8.5164 38.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9512 7.4176 37.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5745 6.3768 37.6272 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.6275 5.2909 36.7334 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9912 5.3821 35.7751 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9985 6.4324 35.8253 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0242 7.5874 36.7613 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.7299 8.5456 39.8128 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3744 9.6454 40.4595 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3051 9.4710 42.0810 C 0 0 0 0 0 2 0 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4.5328 12.1561 47.5673 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4631 12.3398 46.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0523 11.4035 45.1588 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8896 11.6939 43.8509 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3612 10.9133 42.8351 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2855 12.8442 43.4749 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0613 13.3703 42.2560 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3923 14.4630 42.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9383 15.4220 41.7091 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4313 15.5899 40.8093 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0806 15.6516 39.4333 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.1164 16.7610 38.6947 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0128 16.2854 37.4764 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.9614 17.1332 36.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5396 16.5679 35.1599 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6124 17.3528 34.0032 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9423 18.7591 34.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1243 19.5858 33.0702 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2581 19.3349 35.2302 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2546 18.5391 36.3292 C 0 0 0 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0 0 0 1 0 0 0 0 0 0 + 0.5966 15.7006 35.5560 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6591 16.7447 35.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6020 17.5682 34.2261 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3364 18.8365 34.2743 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0093 19.1830 35.4178 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1465 18.1758 36.3648 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5952 16.9202 36.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6832 15.9567 37.3316 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.7218 14.9897 37.8441 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2601 14.4202 38.8485 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4956 13.7316 39.9372 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7499 14.6678 38.6568 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.5608 13.4969 39.2338 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8503 13.1865 40.0924 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4716 13.0086 41.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8118 13.6665 42.1780 N 0 0 0 0 0 4 0 0 0 0 0 0 + 4.1436 13.3166 43.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0089 13.5835 44.3941 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9905 12.9610 45.2950 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.1183 12.3956 45.3455 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5863 12.5376 46.1588 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.3722 12.1936 45.2233 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.4323 12.8300 45.7700 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6858 12.3389 43.5934 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7314 12.1103 42.3163 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9540 15.6068 37.8083 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 8 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 6 0 0 0 + 9 27 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 11 1 0 0 0 0 + 13 14 1 6 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 26 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 25 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 6 0 0 0 + 20 22 1 0 0 0 0 + 22 24 1 6 0 0 0 + 23 20 1 0 0 0 0 + 23 24 1 6 0 0 0 + 23 22 1 0 0 0 0 + 25 23 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 13 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 26 29 0 0 1 0 0 0 0 0999 V2000 + 6.5335 10.5188 41.8220 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5282 10.2979 42.5984 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9946 11.3328 43.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0945 11.0886 44.7924 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6950 11.9034 45.7926 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0361 12.9652 45.4453 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.5175 13.9386 46.3881 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9224 13.2920 44.0754 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2016 14.3154 43.5753 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3164 14.1104 42.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6873 14.9964 41.2870 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9304 14.3203 40.2433 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5085 14.5058 38.9005 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.0626 15.4488 38.1091 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8637 15.4472 37.0031 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.7050 16.3493 35.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0055 15.9630 34.5811 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8288 17.0144 33.6544 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7646 18.5244 34.0144 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6228 18.7624 35.1801 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5075 17.5586 35.9498 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5043 14.2333 37.0567 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4502 13.7485 38.3569 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1185 12.6699 38.9106 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.0866 13.0380 41.9101 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3752 12.5072 43.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 1 0 0 0 + 8 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 6 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 6 0 0 0 + 15 22 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 21 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 19 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 13 1 0 0 0 0 + 23 24 1 0 0 0 0 + 25 10 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 3 2 0 0 0 0 + 26 8 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 28 31 0 0 0 0 0 0 0 0999 V2000 + 3.4080 16.2231 45.0072 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4053 15.0841 44.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7842 14.1506 45.2143 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3281 12.9749 44.7124 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4845 12.7625 43.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0133 11.6327 42.8257 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6945 10.5522 43.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7249 10.3371 44.6459 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.3025 9.1481 45.0242 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.9362 8.2278 44.0863 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.2608 8.7149 43.0654 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.3707 9.6010 42.6401 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9813 13.7577 42.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9443 13.7083 41.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3923 12.6932 40.5530 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3708 14.7414 40.5156 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2641 15.0963 39.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6131 14.2111 38.4754 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3186 14.8756 37.3129 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7234 16.1775 37.4489 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7148 17.1698 36.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2159 16.8821 35.1381 C 0 0 0 0 0 3 0 0 0 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C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.2959 13.3479 45.3352 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7757 12.1472 44.5935 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9436 12.1273 43.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3183 10.9877 42.4505 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0344 9.8913 42.9935 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7192 9.0449 42.2237 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.6176 8.0812 42.6450 N 0 0 0 0 0 2 0 0 0 0 0 0 + 7.2617 7.6852 44.1230 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.9275 8.4913 44.7254 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.2781 9.5569 44.2383 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5326 13.2509 42.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2608 13.3778 41.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1625 12.3701 40.5826 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9714 14.5344 40.6624 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5470 15.0068 39.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4798 14.5878 39.1941 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1150 15.2721 38.0541 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9298 16.3499 37.9724 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9535 17.4269 37.1233 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2323 17.4712 36.4700 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9228 18.2912 35.1042 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.2375 19.5717 35.1170 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9833 19.3521 35.9357 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.5807 18.1471 36.6049 N 0 0 0 0 0 1 0 0 0 0 0 0 + 3.6306 16.0927 38.9652 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1700 14.5325 43.3657 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 6 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 12 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 5 2 0 0 0 0 + 13 28 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 14 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 20 27 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 26 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 0 0 0 0 + 27 17 2 0 0 0 0 + 28 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 7.7911 10.3422 40.7829 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.6098 10.6212 41.7067 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.8693 10.0582 43.0025 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0677 10.4568 43.9133 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0771 11.3726 43.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6141 11.7503 44.8745 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2641 12.8566 45.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0676 13.8286 45.2952 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4350 15.1010 45.8314 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7520 15.2004 46.8945 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6068 14.2767 47.4217 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8715 13.1889 46.6747 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9641 11.9145 42.5968 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.0573 12.8884 42.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1084 13.0462 42.7286 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1992 13.4567 41.0224 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5584 14.4005 40.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5164 14.1678 40.0493 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3148 14.7924 38.7941 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9754 15.8604 38.7518 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9646 16.8486 37.8786 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5499 16.7598 36.5113 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5264 17.8466 35.5314 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9200 19.0890 36.0045 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4251 18.9263 37.2787 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3261 18.0658 38.2345 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8504 15.5118 39.6171 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4759 11.3619 41.4143 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 1 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 12 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 6 0 0 0 + 13 5 1 0 0 0 0 + 14 15 2 0 0 0 0 + 16 14 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 20 27 1 0 0 0 0 + 21 26 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 24 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 2 0 0 0 0 + 27 17 2 0 0 0 0 + 28 2 1 0 0 0 0 + 28 13 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 34 0 0 0 0 0 0 0 0999 V2000 + 3.0016 14.8662 41.7997 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5133 14.0939 40.9815 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6402 14.3404 39.6858 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1680 15.4168 38.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9084 15.7974 39.0969 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.8357 16.0590 37.6154 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8552 16.6891 37.2883 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0437 17.6524 36.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2759 17.7531 35.2100 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4792 18.7968 34.2741 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4644 19.7563 34.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8148 20.5324 33.4498 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0655 19.8204 35.7537 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7777 18.6779 36.6615 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8259 16.1150 37.9759 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0662 12.7987 41.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2956 12.0214 40.3329 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9338 10.7819 40.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1394 9.8795 39.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5471 10.0447 38.2267 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.8233 9.3016 38.8819 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2489 10.3625 41.8089 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8845 11.1613 42.8788 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2964 12.4353 42.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0165 13.2489 43.7992 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1481 12.9963 45.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6826 13.9546 46.0946 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7978 13.9274 47.4323 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4686 12.8623 47.8637 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9447 11.8593 47.1037 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7427 11.9693 45.8067 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 16 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 15 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 2 0 0 0 0 + 15 4 2 0 0 0 0 + 16 24 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 22 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 19 2 0 0 0 0 + 22 23 1 0 0 0 0 + 24 23 2 0 0 0 0 + 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40.4029 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9852 10.7731 40.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3035 9.8945 39.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8216 10.0351 38.3010 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.0536 9.3437 38.9865 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3163 10.3712 41.8837 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9204 11.1634 42.9531 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3376 12.4368 42.7811 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0501 13.2506 43.8572 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1277 13.0221 45.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6520 11.9955 45.8770 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8129 11.8590 47.1696 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3741 12.9090 47.9307 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7365 13.9944 47.4857 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6876 14.0275 46.1404 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 15 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 14 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 8 2 0 0 0 0 + 14 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0 + 4 5 1 1 0 0 0 + 4 11 1 0 0 0 0 + 4 3 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 5 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 2 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 15 2 0 0 0 0 + 16 24 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 22 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 23 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 31 2 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 2 0 0 0 0 + 28 29 1 0 0 0 0 + 30 29 2 0 0 0 0 + 31 30 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 33 36 0 0 0 0 0 0 0 0999 V2000 + 4.6004 11.1473 40.7290 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8795 11.8668 40.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1994 11.4374 38.9798 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1419 10.2152 38.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3840 9.2204 38.0963 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8499 8.3992 37.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1892 7.7335 35.7028 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.2069 6.9751 35.4676 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.9579 6.7585 34.3469 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1040 6.5110 33.1519 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5179 7.9537 32.9612 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1269 8.7351 34.5010 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8910 8.3944 37.6069 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1958 9.4119 38.3384 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3054 9.5309 39.1552 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1600 9.4183 39.0470 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.1039 8.8572 39.5096 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6584 13.2522 40.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0645 14.0462 39.5330 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3039 15.4675 39.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1673 16.3919 38.6248 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4833 16.0532 37.3636 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.1550 17.1277 37.9005 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4326 15.9488 40.9199 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5935 15.1196 41.9391 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8102 13.6811 41.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1832 12.9039 42.8626 N 0 0 0 0 0 2 0 0 0 0 0 0 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V2000 + 3.4517 13.0051 42.2605 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7335 12.3507 41.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3113 12.7230 40.2414 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1772 14.0483 39.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5079 15.2991 40.2573 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3965 16.1698 39.1399 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.9505 17.5245 38.9705 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.4943 18.3372 37.9380 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2431 19.5459 37.5792 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.3538 19.9548 38.4095 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2959 19.2483 39.6110 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6489 18.0607 39.8543 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7035 15.5268 38.2221 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5965 14.2453 38.6290 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9574 13.2713 37.8567 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0681 12.8226 36.7162 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0752 11.8628 36.1204 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2931 10.8685 41.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9902 10.0752 40.4549 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0601 8.7668 40.4071 C 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O 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2732 10.4974 40.9909 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 14 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 7 2 0 0 0 0 + 16 17 2 0 0 0 0 + 16 15 1 0 0 0 0 + 18 16 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 2 0 0 0 0 + 21 22 1 6 0 0 0 + 21 20 1 0 0 0 0 + 22 27 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 23 1 0 0 0 0 + 24 25 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 2 0 0 0 0 + 28 21 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 19 1 0 0 0 0 + 30 29 1 0 0 0 0 + 31 32 1 0 0 0 0 + 31 30 1 0 0 0 0 + 33 4 2 0 0 0 0 + 33 15 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 35 36 0 0 1 0 0 0 0 0999 V2000 + 7.7075 10.9652 37.0094 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.0207 11.7994 37.2726 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5799 11.7933 38.8272 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.8461 12.4271 37.1184 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.2640 12.9234 37.5586 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0530 13.7797 37.5746 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6985 14.5013 36.5241 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9480 15.4638 36.9808 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.6564 16.5193 36.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8064 17.7732 36.7292 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8115 18.9524 35.8801 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6091 18.7989 34.5466 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3824 17.4630 34.0818 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3957 16.3198 34.9531 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4508 15.0884 38.1681 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2333 14.0548 38.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2694 13.5193 39.7611 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0461 12.7053 40.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4923 11.6229 39.9267 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9984 12.4784 41.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7615 13.1745 41.8903 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0607 11.2560 42.7264 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7808 11.4048 43.8953 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.7561 8.6848 43.5612 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.7337 10.1992 43.6985 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.2042 10.9280 42.9387 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3686 11.7758 43.6015 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5715 11.5826 42.5547 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.0064 10.3874 42.4827 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2655 9.7039 43.8618 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2077 10.0300 44.9759 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.2139 9.5103 46.1840 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3255 8.6948 46.1320 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.3333 7.7429 44.6386 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2325 8.7025 43.3109 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 2 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 16 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 6 0 0 0 + 8 15 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 9 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 20 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 21 2 0 0 0 0 + 20 28 1 0 0 0 0 + 22 26 1 0 0 0 0 + 24 25 1 0 0 0 0 + 26 23 1 0 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0 0 0 0 0 0 + 2.3643 18.5893 34.1497 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2313 17.4153 34.8148 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4819 15.0712 36.1907 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3710 14.0527 37.1420 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8698 12.7096 36.8593 C 0 0 0 0 0 3 0 0 0 0 0 0 + -0.6795 12.9798 36.9233 C 0 0 0 0 0 2 0 0 0 0 0 0 + -1.3423 11.6183 36.7596 C 0 0 0 0 0 2 0 0 0 0 0 0 + -1.4989 11.3536 35.7666 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.2493 10.6249 35.8450 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.4199 12.3848 35.9250 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8430 12.4477 40.8744 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0327 11.3393 40.0089 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7396 10.2521 40.5048 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0871 9.1868 39.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4009 8.3537 39.2132 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1713 8.8644 38.4531 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.0637 10.1562 41.8453 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7076 11.2077 42.6976 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1109 12.4188 42.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7508 13.4562 43.1008 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8825 13.5546 44.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4039 14.6401 45.2010 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5185 14.8216 46.5115 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2107 13.9248 47.1802 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7087 12.7944 46.6709 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5040 12.6442 45.3689 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 21 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 7 2 0 0 0 0 + 13 6 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 4 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 15 1 0 0 0 0 + 21 29 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 27 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 24 1 0 0 0 0 + 27 28 1 0 0 0 0 + 29 28 2 0 0 0 0 + 29 30 1 0 0 0 0 + 30 31 1 0 0 0 0 + 31 32 2 0 0 0 0 + 31 36 1 0 0 0 0 + 32 33 1 0 0 0 0 + 33 34 2 0 0 0 0 + 35 34 1 0 0 0 0 + 36 35 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 36 39 0 0 0 0 0 0 0 0999 V2000 + 4.0371 9.9364 34.2770 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.0762 9.6523 35.3753 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7204 10.4194 35.4992 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3679 10.6342 36.8901 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8196 10.1938 37.7969 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2641 11.5278 36.9778 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0246 12.7715 37.5869 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8045 13.7819 36.7390 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7593 14.8838 37.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7943 16.2351 36.8783 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2060 17.3138 37.5996 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1874 18.5313 36.9709 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7154 18.5948 35.5794 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3954 17.5401 35.0148 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4191 16.3931 35.6624 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9341 14.5169 38.8573 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2093 13.1698 38.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7390 12.2336 39.8424 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8434 12.5986 41.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2485 13.5347 41.5653 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5643 11.5524 41.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9613 10.3445 41.3668 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7231 9.4763 42.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9718 8.1294 41.6357 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.2586 7.2396 41.2036 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5384 7.6953 40.3076 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.0994 9.6928 43.3792 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.4587 10.7696 44.0184 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7230 11.7355 43.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1942 12.8421 43.9472 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2593 13.1719 45.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7444 12.4769 46.3194 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9066 12.9015 47.5715 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4690 14.0513 47.8239 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8438 14.8522 46.9662 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7325 14.4061 45.7021 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 6 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C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9064 7.5637 38.4421 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.5385 8.5437 38.3470 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4008 8.4958 40.9657 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7783 9.3505 42.0067 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3789 10.6210 41.9687 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5280 11.4787 42.9813 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1508 11.1542 44.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6994 12.1862 45.0325 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8298 11.8726 46.4010 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4894 10.8176 46.7787 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.8575 10.0558 45.9408 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8052 10.2087 44.5760 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 23 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 6 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 12 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 6 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 4 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 17 1 0 0 0 0 + 18 22 1 0 0 0 0 + 19 20 1 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39.3547 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.2880 14.9180 40.0094 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0525 14.1284 39.2762 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0025 14.7515 38.0994 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7040 15.5668 38.4292 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.7764 16.6624 37.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7628 17.9566 38.0966 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0437 18.9550 36.9749 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7566 18.8429 35.4595 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5527 17.4674 35.0696 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7415 16.6700 36.0592 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3846 14.9586 39.5397 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0125 14.0446 40.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2736 13.1499 40.9579 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1765 13.0836 42.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9348 14.0601 42.5131 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4641 11.7927 42.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2930 10.8373 41.6237 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0063 9.5826 41.9065 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.3494 8.6272 40.8492 C 0 0 0 0 0 3 0 0 0 0 0 0 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43.4445 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1860 12.4949 43.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1122 13.4225 44.2546 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2579 13.2701 45.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7584 12.2220 46.2889 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0256 12.2183 47.5648 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7487 13.2101 48.2540 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2328 14.4348 47.7965 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9445 14.3402 46.5014 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 15 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 14 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 5 1 0 0 0 0 + 6 13 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 7 2 0 0 0 0 + 13 14 1 0 0 0 0 + 15 23 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 21 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 18 1 0 0 0 0 + 21 22 1 0 0 0 0 + 23 22 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 2 0 0 0 0 + 25 30 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 2 0 0 0 0 + 29 28 1 0 0 0 0 + 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8.4002 9.5890 43.9946 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.0221 9.3972 43.0225 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.0834 9.2748 43.0274 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0513 10.3250 43.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5139 10.0237 44.6760 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8684 11.0015 45.1793 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4699 12.1525 44.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5780 12.9944 45.0740 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5862 14.2303 45.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7896 14.8631 46.0465 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5441 16.2971 46.0231 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2415 16.7771 45.4819 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6048 16.5397 44.6373 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9939 15.0079 44.5589 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6943 12.0791 43.0586 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.1818 13.0339 42.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8024 13.9572 42.5254 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0962 12.7564 40.8747 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5719 13.5845 39.8896 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.3515 14.9064 39.6698 C 0 0 0 0 0 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C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.9219 6.4219 41.1250 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9903 7.4451 41.1037 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 11 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 10 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 2 1 0 0 0 0 + 12 13 1 1 0 0 0 + 13 14 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 14 1 1 0 0 0 + 16 25 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 23 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 22 1 0 0 0 0 + 19 21 1 0 0 0 0 + 20 19 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 26 1 1 0 0 0 + 25 24 1 0 0 0 0 + 27 26 2 0 0 0 0 + 27 32 1 0 0 0 0 + 29 28 1 0 0 0 0 + 29 30 1 0 0 0 0 + 32 31 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 35 0 0 1 0 0 0 0 0999 V2000 + 4.7090 14.2241 43.0671 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1555 13.1864 42.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4292 13.2936 41.2313 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3563 14.5126 40.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8002 14.7285 39.3345 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1348 16.0225 38.9133 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.0337 16.7594 37.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4951 18.0261 37.4661 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2482 18.8077 36.3768 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6855 18.1896 35.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8247 19.2660 33.9577 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2877 16.7700 35.4392 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3559 16.1421 36.6658 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5870 16.6776 40.0358 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6973 15.7280 41.0830 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4546 11.8140 42.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2657 10.8281 41.9065 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9047 9.5938 42.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9887 8.6040 41.1170 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.9820 8.1898 40.3463 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7482 8.8872 39.7032 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2032 9.2009 43.4758 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1802 10.1506 44.4615 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8749 11.5076 44.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2927 12.3854 45.1410 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3425 13.1294 45.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9477 13.9711 46.6799 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2584 14.9711 47.2926 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9445 15.1212 47.0144 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2323 14.4608 46.1794 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8852 13.3938 45.5425 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 16 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 15 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 5 1 0 0 0 0 + 6 14 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 12 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 7 2 0 0 0 0 + 14 15 1 0 0 0 0 + 16 24 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 22 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 21 19 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 23 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 2 0 0 0 0 + 29 28 1 0 0 0 0 + 30 29 2 0 0 0 0 + 31 26 2 0 0 0 0 + 31 30 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 32 0 0 1 0 0 0 0 0999 V2000 + 3.9594 13.8344 43.2929 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1959 12.7194 42.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8981 12.4939 41.5018 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4270 13.6989 40.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3076 15.0030 40.7436 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1974 15.6273 39.5313 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1139 16.4448 38.5285 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4573 17.7317 38.1160 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.3507 18.4029 37.0780 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7244 17.6749 36.3685 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.5732 19.2294 34.9662 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4223 16.5187 36.6413 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3370 16.1151 37.9354 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5706 15.7527 39.5356 N 0 0 0 0 0 15 0 0 0 0 0 0 + 3.5832 13.5397 39.8588 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7520 11.5940 43.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1292 10.4594 42.8070 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9611 9.5148 43.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5637 8.4399 42.7915 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.6968 8.0345 42.5042 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.7535 8.2561 41.4629 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6518 9.3710 44.7863 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1915 10.4242 45.5135 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7903 11.5917 44.8563 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2551 12.6083 45.6818 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0948 13.6927 45.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2188 14.3031 45.4960 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8514 15.7455 45.8599 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0405 16.1657 46.6017 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3227 15.6847 47.0352 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2974 14.4230 46.7195 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 16 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 1 0 0 0 + 10 12 1 0 0 0 0 + 10 9 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 7 1 0 0 0 0 + 15 4 2 0 0 0 0 + 16 24 1 0 0 0 0 + 17 16 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 22 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 21 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39.8937 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1027 12.5095 41.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1182 11.5607 40.5961 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8454 10.3423 40.8457 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8838 9.3193 39.8113 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1664 9.2920 38.6010 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6575 9.4251 38.7956 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1399 9.9616 42.1568 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7778 10.8417 43.1713 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3197 12.1648 42.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9483 13.0331 43.9560 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2117 12.9354 45.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0071 12.1898 45.8317 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.4711 12.1477 47.0553 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7359 12.9071 47.8548 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9987 13.9480 47.5360 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7322 13.9197 46.2534 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 16 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 15 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 6 14 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 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45.9688 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6562 14.8959 47.2668 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1863 13.8830 48.0110 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6427 12.7422 47.6201 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5612 12.5584 46.3177 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3701 12.2059 41.7921 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8149 13.4645 41.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7866 14.4908 41.7604 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3028 13.2291 39.9652 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8775 14.3116 39.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2232 15.6445 39.1809 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8541 16.0851 37.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1661 17.3021 37.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9084 18.3315 37.8618 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2667 19.4219 37.1192 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6329 19.6465 35.7914 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8694 18.7602 35.3246 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7244 17.5280 35.8761 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0523 15.0773 37.2641 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1219 13.9937 38.0700 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8853 12.7258 37.5009 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.6645 11.1043 40.9821 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 14 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 7 2 0 0 0 0 + 16 17 2 0 0 0 0 + 16 15 1 0 0 0 0 + 18 16 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 21 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 2 0 0 0 0 + 26 27 1 0 0 0 0 + 27 22 2 0 0 0 0 + 28 21 2 0 0 0 0 + 28 29 1 0 0 0 0 + 29 19 1 0 0 0 0 + 30 29 1 0 0 0 0 + 31 4 2 0 0 0 0 + 31 15 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 34 37 0 0 1 0 0 0 0 0999 V2000 + 0.5677 13.6866 36.7220 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.5649 14.7522 36.9792 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6154 15.7579 36.1974 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5260 16.5926 36.8176 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.6905 17.7933 36.1859 C 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10.1008 41.2603 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5887 11.1029 42.1151 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0027 12.3511 41.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7358 13.3668 42.6560 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8137 13.3706 44.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3741 14.4203 44.7831 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4101 14.4755 46.0972 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9613 13.4575 46.7335 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5351 12.4178 46.1647 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3758 12.3747 44.8614 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 12 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 11 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 5 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 6 0 0 0 + 13 14 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 15 2 0 0 0 0 + 16 27 2 0 0 0 0 + 17 18 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 25 1 0 0 0 0 + 19 20 1 1 0 0 0 + 19 18 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 21 1 0 0 0 0 + 24 19 1 0 0 0 0 + 25 26 2 0 0 0 0 + 27 26 1 0 0 0 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42.3541 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6283 11.9191 42.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0287 11.1293 41.1727 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9424 10.0921 41.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4057 9.2982 40.3414 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.3996 9.0392 39.6858 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.3420 9.6549 38.9647 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.2427 9.6656 42.6591 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.6708 10.3177 43.6813 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8881 11.5142 43.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5936 11.9728 44.6384 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3444 13.1842 45.0655 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5468 14.1378 44.5785 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7963 15.6247 45.1137 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7056 15.6075 46.1232 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5194 14.6324 46.6681 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9312 13.5802 46.1773 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6081 14.6722 38.4149 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9149 15.8479 38.0281 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.8007 16.6694 36.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1328 16.2972 35.7777 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.9676 17.7289 34.9883 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.6613 19.0961 35.1594 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.2833 18.6517 35.7434 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5243 17.8657 36.8787 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 14 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 11 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 15 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 23 1 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 4 1 0 0 0 0 + 25 26 1 6 0 0 0 + 25 24 1 0 0 0 0 + 25 2 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 30 1 0 0 0 0 + 29 30 1 0 0 0 0 + 30 31 1 0 0 0 0 + 31 26 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 30 33 0 0 1 0 0 0 0 0999 V2000 + 4.3612 13.9185 41.1383 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7369 13.1834 40.6797 C 0 0 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41.4593 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9026 11.0717 41.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3980 11.7042 42.5767 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0070 12.4416 43.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8242 12.9060 44.4021 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.5057 13.6615 45.3152 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1930 13.9861 45.4319 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5099 13.8485 44.7750 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0950 12.8732 43.6977 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 2 0 0 0 0 + 7 14 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 1 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 8 1 0 0 0 0 + 14 4 1 0 0 0 0 + 15 2 1 0 0 0 0 + 15 23 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 17 21 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 18 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 30 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 2 0 0 0 0 + 27 28 1 0 0 0 0 + 29 28 2 0 0 0 0 + 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40.2872 C 0 0 2 0 0 3 0 0 0 0 0 0 + 7.2893 7.2154 39.9294 C 0 0 1 0 0 3 0 0 0 0 0 0 + 8.2597 6.2773 39.4888 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.6978 5.1086 39.1135 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.6760 4.7382 39.9961 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.5820 3.1562 39.5939 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.8350 5.7420 40.8215 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0002 6.9498 40.5589 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.8751 9.3243 41.6050 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2591 11.5330 42.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5650 11.9801 41.8178 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8428 13.0828 41.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2590 13.6115 40.7979 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4260 12.8377 39.6262 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 23 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 22 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 22 1 1 0 0 0 + 15 16 1 1 0 0 0 + 15 14 1 0 0 0 0 + 15 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11.8047 43.7662 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2439 12.8295 44.5961 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6610 13.9678 44.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3307 14.9750 45.0290 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5928 14.5484 46.4541 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4414 14.1366 42.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0188 15.2972 42.3711 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2023 15.4396 40.9424 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.6609 13.0792 41.9487 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2336 11.9010 42.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1708 11.3880 39.7521 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1201 11.0576 38.4586 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7347 10.4079 37.5114 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5452 7.1321 37.5411 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 1 0 0 0 + 3 28 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 1 1 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 1 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 24 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 1 0 0 0 0 + 17 16 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43.1756 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0665 8.8087 43.8431 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.1228 8.3082 43.1440 C 0 0 0 0 0 3 0 0 0 0 0 0 + 8.1314 8.2828 41.7075 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2786 9.1906 41.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5000 9.0100 39.9786 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6699 8.1945 39.9342 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6016 7.9248 39.0848 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7155 8.5054 37.9155 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5786 9.4037 37.8854 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.5299 9.6655 38.8108 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6355 10.4685 38.6176 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1547 11.2324 38.0276 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.3696 9.8356 42.0817 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7220 11.6404 43.7363 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4191 11.9938 42.4551 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7248 13.1171 42.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3171 13.4265 40.8443 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6528 12.3817 39.9145 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 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40.1627 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.8504 15.0239 39.3521 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.6449 14.5063 38.2220 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7777 13.4671 37.9848 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.5363 13.0032 36.6663 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.3088 12.0409 36.0594 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4258 11.9264 34.7694 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.3165 12.3698 34.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0940 12.1459 32.5276 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2080 13.1601 34.9303 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.3570 13.4075 36.1855 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8063 12.4251 38.8177 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9210 12.3784 42.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6023 13.5188 43.0317 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7565 13.6461 44.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3688 14.7330 45.0833 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0557 15.8069 44.1797 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 23 1 0 0 0 0 + 10 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41.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7364 9.7636 40.4412 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0070 10.0693 39.7121 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5793 8.7497 39.1800 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8095 7.1148 40.0455 N 0 0 0 0 0 1 0 0 0 0 0 0 + 5.4672 7.5559 40.1124 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.9340 7.5696 38.7379 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.8831 6.5943 38.3613 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.0149 6.5336 36.9491 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.8312 6.9133 36.3823 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.3613 5.9748 35.4315 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5321 5.1603 34.8027 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1773 6.1241 34.8596 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.3291 8.3771 36.5733 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5283 8.7838 37.8755 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0194 8.3045 40.9207 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.6207 11.7979 41.5962 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.9769 12.5893 40.7677 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1599 13.7556 41.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5729 14.6513 41.0586 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9895 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10.6074 40.0877 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5874 9.5167 39.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7569 9.1744 38.5157 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0827 8.6627 37.6827 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.1696 9.7452 38.5361 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4697 8.9507 40.1513 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8610 9.4541 41.3596 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9697 10.6512 42.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3690 11.3728 43.3346 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9252 11.9729 44.1322 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1099 12.7909 45.2114 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3699 13.1520 46.3808 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7284 12.6474 46.2065 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4982 12.0664 45.4251 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8124 11.9743 44.3353 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 11 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 11 5 1 1 0 0 0 + 11 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 15 13 1 0 0 0 0 + 15 23 1 0 0 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42.5722 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8103 13.3890 40.5022 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.3179 13.3914 39.2841 N 0 0 1 0 0 0 0 0 0 0 0 0 + 3.0089 14.6205 38.2880 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5119 14.5288 37.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8152 13.3594 36.4714 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.3160 14.9568 36.3460 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6036 14.8500 39.0916 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.4303 14.6995 39.4066 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5348 13.3118 39.7219 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.4992 12.5656 40.7920 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3663 11.5318 41.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9130 11.1783 42.5009 C 0 0 0 0 0 3 0 0 0 0 0 0 + 8.0555 10.3304 42.7227 N 0 0 0 0 0 2 0 0 0 0 0 0 + 8.5812 9.6865 41.1731 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.4952 9.9014 40.0751 N 0 0 0 0 0 1 0 0 0 0 0 0 + 6.3655 11.4112 39.5525 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 3 1 1 0 0 0 + 5 6 1 0 0 0 0 + 7 6 1 0 0 0 0 + 10 9 1 6 0 0 0 + 10 5 1 0 0 0 0 + 10 7 1 0 0 0 0 + 12 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C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4192 11.6517 41.7922 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5804 11.0983 43.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9344 10.8746 45.0243 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2241 11.6387 45.8284 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1701 12.0691 47.2894 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3962 12.4193 45.0883 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6046 12.2191 43.8743 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0266 13.2703 42.6106 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9214 12.7688 41.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8446 11.3613 41.5721 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6454 13.4313 40.6010 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.4870 14.5543 40.5698 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0003 14.8953 38.9979 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.6759 15.4725 37.8575 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6281 16.1065 36.8843 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0833 16.7835 38.1109 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4837 14.3415 38.7162 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4131 13.1358 39.0904 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4682 12.6591 39.4141 C 0 0 0 0 0 2 0 0 0 0 0 0 + 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45.3833 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3943 7.6195 45.3090 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.6460 8.7609 45.5053 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0757 10.0042 45.0086 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6107 10.8678 45.9182 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0012 11.7854 45.1661 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1753 11.5417 43.8023 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7421 12.2578 42.7245 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0391 13.4236 42.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6470 13.9070 43.8558 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7679 13.9903 41.4324 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.6703 13.1199 40.3908 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2166 13.5110 39.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0206 12.7133 38.0073 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7614 12.2406 37.1452 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1071 11.3320 38.0894 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.9080 14.9071 39.0795 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1077 15.8020 40.0676 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4294 15.3025 41.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2502 16.1209 42.4119 N 0 0 0 0 0 2 0 0 0 0 0 0 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40.5313 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4947 13.0092 38.8116 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.3722 12.5320 38.5044 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4773 12.3483 36.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9949 12.3518 36.1730 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.2657 12.2906 35.3789 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.1146 12.4021 34.0973 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.2241 12.2925 36.3314 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6040 13.4696 36.9895 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9900 13.9044 38.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1680 15.3699 38.6106 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8059 16.5773 38.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2069 16.4621 36.8514 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1402 17.4167 36.0360 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5643 18.6900 36.6380 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0804 18.7513 37.8109 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2557 17.6651 38.6353 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8371 14.2251 43.8086 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.2759 13.9926 45.1067 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1003 13.1655 44.5454 N 0 0 2 0 0 4 0 0 0 0 0 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O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1019 14.2414 39.9382 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.6467 15.3935 40.0019 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6985 15.9569 38.8744 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7189 17.4485 38.6679 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.3885 18.7335 38.6766 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.9759 18.4771 39.5932 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1685 15.1345 37.7163 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7400 13.8251 37.6597 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9594 13.2776 38.8473 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.4357 11.9435 39.0836 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7188 10.9872 38.1329 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.3347 10.0850 38.3604 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.1298 9.5614 37.3550 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1.2509 10.4656 35.9334 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.5557 10.9479 35.8711 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1592 11.4256 37.0246 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9342 14.8735 44.8099 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2377 14.4180 45.9886 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8696 13.3684 45.5738 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2577 12.5279 46.5277 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9885 12.1272 47.0617 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.6188 11.3869 48.0926 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1678 12.3592 48.5189 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 28 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 26 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 1 0 0 0 0 + 10 8 1 1 0 0 0 + 12 11 1 0 0 0 0 + 13 15 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 12 2 0 0 0 0 + 17 16 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 1 0 0 0 + 18 10 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 1 1 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 20 1 0 0 0 0 + 26 27 2 0 0 0 0 + 28 27 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 30 1 0 0 0 0 + 30 31 1 0 0 0 0 + 30 32 1 0 0 0 0 + 31 32 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 33 34 0 0 1 0 0 0 0 0999 V2000 + 7.5424 11.2680 44.4777 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.9251 11.4774 43.8467 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6976 11.9931 43.7032 C 0 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36.8137 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.9066 11.8887 35.5153 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2838 12.0499 34.7508 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1544 12.9410 34.6458 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.8921 11.5825 37.2741 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1721 12.4929 38.1808 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9197 12.3656 39.1880 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.7134 13.1673 40.0325 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2116 14.6280 40.4245 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.1508 15.3046 39.2468 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.5448 16.2839 40.0753 N 0 0 0 0 0 1 0 0 0 0 0 0 + 1.0229 16.8140 42.3673 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.7717 15.6563 41.9194 N 0 0 0 0 0 4 0 0 0 0 0 0 + 2.2953 14.3030 41.4358 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.3950 10.3923 44.5229 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.4852 10.3595 45.8948 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.8414 9.5849 45.5418 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 30 1 0 0 0 0 + 2 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 1 0 0 0 0 + 9 7 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 7 1 0 0 0 0 + 12 11 1 0 0 0 0 + 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0 + 6.2948 8.3247 42.3602 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4943 8.4190 38.0378 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 33 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 24 2 0 0 0 0 + 5 6 2 0 0 0 0 + 6 8 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 14 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 15 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 23 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 27 1 6 0 0 0 + 25 26 1 0 0 0 0 + 27 32 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 30 1 0 0 0 0 + 30 31 1 0 0 0 0 + 32 31 1 0 0 0 0 + 33 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 35 38 0 0 0 0 0 0 0 0999 V2000 + 5.2217 11.0790 37.0786 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.0901 10.9845 38.4785 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4661 11.8584 38.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8854 11.8790 39.6960 O 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0 0 0 + 33 32 1 0 0 0 0 + 34 30 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 32 34 0 0 0 0 0 0 0 0999 V2000 + 1.5626 15.6689 33.6284 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.8951 14.5146 33.9667 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.3447 14.6103 34.9725 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.5136 13.4428 34.6988 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8459 12.4312 33.8914 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.7139 13.4666 36.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0714 12.4438 36.5244 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5049 14.7164 36.8945 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4102 15.9794 36.3760 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6947 16.7682 37.3557 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9596 18.1812 37.1449 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.5841 16.1185 38.5690 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5995 14.7787 38.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0210 13.7367 39.1225 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2214 13.7592 40.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0510 14.7434 41.0901 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9295 12.5339 40.9598 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1566 11.4324 40.0994 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5934 10.2667 40.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5501 9.1157 39.5907 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3213 8.8404 38.6848 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.6284 8.2272 39.1494 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0792 10.1517 41.7579 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7914 11.1711 42.6592 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1750 12.3956 42.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7472 13.3532 43.2182 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9426 13.3579 44.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4172 14.3560 45.3867 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6464 14.4312 46.6943 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3558 13.4928 47.2931 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7751 12.3466 46.7161 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5510 12.3544 45.4173 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 8 1 0 0 0 0 + 8 13 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 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16.7696 37.5122 N 0 0 2 0 0 0 0 0 0 0 0 0 + 1 27 1 6 0 0 0 + 1 32 1 0 0 0 0 + 1 24 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 14 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 11 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 15 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 23 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 25 1 6 0 0 0 + 24 4 1 0 0 0 0 + 25 26 2 0 0 0 0 + 27 25 1 0 0 0 0 + 29 28 1 0 0 0 0 + 30 29 1 0 0 0 0 + 31 27 1 0 0 0 0 + 32 24 1 0 0 0 0 + 32 2 1 1 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 32 32 0 0 1 0 0 0 0 0999 V2000 + 4.6957 13.4838 42.4312 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3169 13.6017 41.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0407 13.8447 41.1008 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7630 12.9716 40.9131 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.5715 14.6035 41.0790 C 0 0 0 0 0 1 0 0 0 0 0 0 + 0.6721 16.6449 41.0272 N 0 0 0 0 0 15 0 0 0 0 0 0 + 0.9249 15.6402 43.9832 C 0 0 0 0 0 15 0 0 0 0 0 0 + 2.2270 13.7662 44.1157 C 0 0 0 0 0 15 0 0 0 0 0 0 + 2.9449 12.1760 42.4707 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6212 12.0699 42.3408 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.5349 11.2633 42.1346 O 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4703 11.5552 43.9243 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3980 10.4808 43.8102 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3543 10.1044 45.1288 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3355 11.0553 45.8472 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5222 12.1135 44.6679 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2029 14.2992 41.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8619 15.6485 41.0135 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9891 16.8556 40.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6811 18.2187 40.6391 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7698 18.9064 40.8115 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4005 18.8497 40.1444 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6703 16.3727 40.1117 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.2739 14.6564 39.5448 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.9609 13.4882 40.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8538 12.2559 40.6287 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1794 11.0783 39.9372 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4721 9.9822 41.1627 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.3945 8.6322 40.4817 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1562 8.3498 38.7971 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.1780 9.2828 38.3129 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1691 10.8998 39.0805 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 9 1 0 0 0 0 + 5 3 1 0 0 0 0 + 10 11 1 6 0 0 0 + 10 9 1 0 0 0 0 + 10 12 1 0 0 0 0 + 12 16 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 2 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 19 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 19 1 0 0 0 0 + 24 23 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 17 2 0 0 0 0 + 27 26 1 0 0 0 0 + 27 28 1 0 0 0 0 + 29 28 2 0 0 0 0 + 30 29 1 0 0 0 0 + 31 30 2 0 0 0 0 + 31 32 1 0 0 0 0 + 32 27 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 30 24 0 0 1 0 0 0 0 0999 V2000 + 7.0302 13.2846 44.4024 C 0 0 0 0 0 15 0 0 0 0 0 0 + 6.8491 11.7736 43.7362 N 0 0 0 0 0 1 0 0 0 0 0 0 + 7.3005 10.8593 41.7530 C 0 0 0 0 0 15 0 0 0 0 0 0 + 5.5739 11.6689 44.6683 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9673 11.1896 44.0748 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9820 11.1577 44.9569 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.0777 11.0713 46.1187 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6794 9.8033 46.7047 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4942 9.0218 45.7665 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2807 9.0782 44.3282 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3431 10.1798 43.9979 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.3819 11.2043 43.2010 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8997 12.4347 42.3297 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.0486 12.6377 42.2249 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5201 13.3840 42.0479 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1331 14.1240 43.2111 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5474 14.4494 44.2351 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5207 15.8712 44.1514 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.8139 16.0378 44.7739 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7142 16.4395 44.5622 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.1327 14.1157 42.5195 C 0 0 0 0 0 15 0 0 0 0 0 0 + 6.4930 12.6832 40.9871 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.3132 13.0948 40.7416 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7436 11.9664 40.2509 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3906 11.2162 39.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7944 10.5750 39.5140 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1927 9.9322 38.4281 N 0 0 0 0 0 1 0 0 0 0 0 0 + 2.9157 11.2696 37.0549 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4391 11.5117 37.2594 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7463 12.0626 38.3892 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 5 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 4 1 6 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 1 0 0 0 + 11 10 1 0 0 0 0 + 11 6 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 16 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 19 1 0 0 0 0 + 20 19 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 24 2 0 0 0 0 + 27 26 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 30 1 0 0 0 0 + 30 25 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 29 32 0 0 1 0 0 0 0 0999 V2000 + 7.4436 9.8148 41.6222 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.8839 10.1546 43.0463 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1166 11.0852 43.0468 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.3499 11.9303 42.1851 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4204 11.3622 44.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7431 10.7900 45.3523 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0580 11.4295 46.5886 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1382 12.2218 46.6924 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9515 12.6258 45.5249 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4522 12.2342 44.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8652 12.6390 43.2656 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0421 12.6598 42.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6302 12.1324 42.0229 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5676 13.2155 40.9202 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.0706 14.2129 41.2680 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8509 15.0692 39.9358 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1.1576 15.1104 39.4047 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.6565 15.3195 38.3351 C 0 0 0 0 0 1 0 0 0 0 0 0 + 0.6334 15.7902 40.2333 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.2568 15.4629 39.1890 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1721 14.1608 38.8221 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8916 13.0829 39.5392 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.3413 11.7312 39.2080 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2528 11.1145 37.8501 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6356 11.3240 36.6718 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4596 11.3951 35.7343 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2686 10.2280 35.5165 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8691 9.6161 36.6056 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0098 9.9851 37.7700 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 1 0 0 0 + 3 5 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 10 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 13 4 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 12 1 1 0 0 0 + 16 17 1 6 0 0 0 + 16 15 1 0 0 0 0 + 17 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 20 16 1 0 0 0 0 + 21 20 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 1 0 0 0 + 22 14 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 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16.3159 39.4670 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5159 15.3847 40.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3089 14.1336 39.7043 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0507 13.0968 40.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5601 12.9397 40.8143 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1953 12.0887 39.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0531 11.6519 39.7324 N 0 0 0 0 0 2 0 0 0 0 0 0 + 7.0314 11.1223 38.5855 C 0 0 1 0 0 3 0 0 0 0 0 0 + 8.1531 10.9118 38.4589 C 0 0 0 0 0 2 0 0 0 0 0 0 + 9.4599 11.8624 38.7414 C 0 0 0 0 0 2 0 0 0 0 0 0 + 9.6494 11.7968 37.0259 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.3451 10.6965 37.5102 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4257 11.2743 37.2626 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8845 11.8875 38.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5742 12.6983 37.7783 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5087 12.6122 36.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5541 12.6134 35.0346 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2742 11.6259 33.6283 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6814 11.1140 33.4620 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1430 11.2200 34.5083 N 0 0 0 0 0 1 0 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0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 34 38 0 0 0 0 0 0 0 0999 V2000 + 3.5788 18.6385 39.2629 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.1197 17.2170 39.2326 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2132 16.3405 40.2185 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1314 15.1018 39.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3605 13.8381 40.2362 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4782 13.5970 41.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3115 14.4327 42.3307 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1415 12.2341 41.7732 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2849 11.3537 40.7408 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8965 10.1779 40.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0173 9.2712 39.7593 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1511 9.1028 38.7109 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3356 8.3662 39.1741 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3345 9.7977 42.0883 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0134 10.5851 43.1670 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4177 11.8639 43.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0872 12.6121 44.1760 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3363 12.3820 45.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9621 13.3439 46.4608 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2342 13.2821 47.7448 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8752 12.2702 48.1542 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.3111 11.2741 47.3629 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9942 11.3787 46.0733 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8667 15.3317 38.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6381 14.3213 37.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8241 13.1917 37.4514 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4535 14.7785 35.8904 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1991 16.1113 35.4585 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.0264 16.1181 34.0321 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.0119 14.6527 33.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6439 14.2782 32.8765 C 0 0 0 0 0 1 0 0 0 0 0 0 + 0.9765 14.2576 32.7547 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.3899 13.8004 34.8400 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8168 16.6603 38.0648 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 14 2 0 0 0 0 + 11 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C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.0229 8.0435 38.0852 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.7999 8.9786 38.9027 C 0 0 1 0 0 3 0 0 0 0 0 0 + 7.8448 10.1757 40.3951 N 0 0 0 0 0 1 0 0 0 0 0 0 + 2 32 1 0 0 0 0 + 4 24 1 6 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 6 1 1 0 0 0 + 8 16 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 6 0 0 0 + 10 9 1 0 0 0 0 + 10 14 1 0 0 0 0 + 12 13 3 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 6 0 0 0 + 18 23 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 24 1 6 0 0 0 + 25 4 1 0 0 0 0 + 26 4 1 0 0 0 0 + 27 3 1 0 0 0 0 + 27 31 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 28 1 0 0 0 0 + 29 30 1 0 0 0 0 + 30 31 1 0 0 0 0 + 31 2 1 6 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 33 26 0 0 1 0 0 0 0 0999 V2000 + 2.5091 17.6824 38.2294 C 0 0 0 0 0 15 0 0 0 0 0 0 + 2.7616 16.9299 39.9865 N 0 0 0 0 0 15 0 0 0 0 0 0 + 3.2067 15.7559 40.5233 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9216 15.6770 39.8547 C 0 0 0 0 0 1 0 0 0 0 0 0 + 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38.0857 C 0 0 1 0 0 3 0 0 0 0 0 0 + 8.3553 9.3142 36.6718 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.9339 10.0622 37.6990 C 0 0 1 0 0 3 0 0 0 0 0 0 + 7.2159 10.1987 38.7565 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4192 10.8940 39.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6037 10.8613 39.8187 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0171 12.0867 38.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1933 12.8275 38.3600 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0936 13.5781 38.0374 N 0 0 0 0 0 2 0 0 0 0 0 0 + 8.8591 13.6846 36.8016 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.3426 13.3262 37.0271 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.9988 12.6032 38.4441 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0697 12.4741 38.0928 N 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2682 13.1437 39.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1356 12.8238 40.1974 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2847 13.9324 39.4687 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.9675 14.8431 38.6970 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0001 15.4451 38.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2720 16.1496 37.3675 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.9756 16.1375 35.9967 C 0 0 0 0 0 2 0 0 0 0 0 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36.8025 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8396 15.0957 40.1264 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3454 14.6775 41.3573 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7561 13.3802 41.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3473 12.9595 42.7665 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2726 13.3482 44.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8412 12.6682 45.1237 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7115 13.0344 46.3340 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9535 14.0582 46.5845 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3536 14.7737 45.7092 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5309 14.3572 44.4769 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 3 0 0 0 0 + 4 5 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 8 2 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 15 1 0 0 0 0 + 17 25 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 19 23 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 22 20 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 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37.0416 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.7052 7.9639 38.0219 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8999 9.0408 37.6242 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4514 9.6689 38.8089 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.6758 10.7745 38.8571 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2751 11.4155 39.9541 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1077 10.7799 40.9230 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7477 12.7866 39.8801 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2294 13.0692 38.6636 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6129 14.2410 38.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8308 14.5497 37.3664 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1433 14.2376 36.0677 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.6033 15.3557 36.5524 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6805 15.1989 39.5832 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2576 14.8706 40.8222 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7042 13.5967 41.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0182 13.1233 42.3137 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9352 13.6402 43.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2782 12.8827 44.6960 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2744 13.3445 45.8766 N 0 0 0 0 0 0 0 0 0 0 0 0 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39.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8422 15.8711 40.2225 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2943 17.1846 40.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0104 17.8032 41.1977 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6498 18.9219 41.0588 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5118 19.5512 40.2890 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5551 19.3578 39.3798 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9507 18.1801 39.4518 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 4 1 6 0 0 0 + 2 5 1 1 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 1 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 6 1 6 0 0 0 + 8 9 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 10 1 0 0 0 0 + 13 14 1 1 0 0 0 + 13 12 1 0 0 0 0 + 13 8 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 15 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 6 0 0 0 + 19 18 1 0 0 0 0 + 20 22 1 0 0 0 0 + 21 20 1 0 0 0 0 + 21 22 1 0 0 0 0 + 23 19 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 17 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 2 0 0 0 0 + 27 28 1 0 0 0 0 + 29 28 1 0 0 0 0 + 30 29 2 0 0 0 0 + 31 32 1 0 0 0 0 + 31 30 1 0 0 0 0 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C 0 0 0 0 0 2 0 0 0 0 0 0 + 9.4914 8.6045 41.9439 N 0 0 0 0 0 2 0 0 0 0 0 0 + 8.7974 9.5161 42.9426 C 0 0 2 0 0 3 0 0 0 0 0 0 + 8.3656 8.4833 43.8598 O 0 0 0 0 0 1 0 0 0 0 0 0 + 7.6308 10.3990 42.4434 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6968 7.9054 39.1787 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 34 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 24 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 6 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 10 14 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 11 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 23 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 25 1 1 0 0 0 + 25 27 1 0 0 0 0 + 25 26 2 0 0 0 0 + 27 33 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 30 1 0 0 0 0 + 30 31 1 0 0 0 0 + 31 32 1 1 0 0 0 + 33 31 1 0 0 0 0 + 34 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 34 38 0 0 1 0 0 0 0 0999 V2000 + 2.1762 18.4876 33.6343 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.0697 17.3858 32.9064 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9089 15.8820 33.3560 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.5876 16.7971 33.8262 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.6617 16.5450 35.2620 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2245 15.4115 35.6165 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4336 14.9440 36.9073 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5824 13.8329 37.1293 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6726 15.8930 37.9453 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8581 17.2613 37.7321 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0738 17.7353 38.8130 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4558 19.0642 38.8229 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.0183 16.8494 39.8221 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9775 15.5955 39.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2153 14.3481 39.8450 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3151 14.0054 41.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1416 14.7601 42.0107 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9325 12.6418 41.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9256 11.8518 40.2549 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5931 10.6359 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N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5903 12.0972 46.7098 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6665 12.8519 45.7097 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0482 12.2402 44.2947 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.1075 11.7497 42.9353 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5818 12.3414 42.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6201 13.0940 42.1763 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1772 11.8860 40.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7107 10.6535 40.4365 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9152 10.1811 39.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0252 9.2276 38.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3527 8.6379 37.5350 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.4046 8.4299 39.3038 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2795 11.0759 38.0131 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4266 12.3930 38.3393 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5364 12.8345 39.6309 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0867 13.9934 40.0263 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9516 15.3324 39.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3066 16.4649 40.0358 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4445 17.6214 39.4771 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6282 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43.5801 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9419 12.0092 43.0435 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.4579 12.3382 41.6482 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2953 12.9531 40.5108 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0392 12.9863 40.0145 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9162 13.7611 39.9260 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.0182 13.2857 40.1208 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4390 14.0566 41.6621 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8141 13.0058 41.0916 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.3471 11.3314 41.3353 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.8440 11.2495 40.6989 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.9966 15.6636 40.3907 C 0 0 0 0 0 15 0 0 0 0 0 0 + 3.1840 15.9991 38.9309 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5067 15.1352 39.0786 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.3578 15.9915 38.1777 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0743 17.4812 37.6538 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6297 17.8837 36.8272 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.6535 19.4597 35.9704 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4319 19.7851 35.4994 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7929 19.1272 36.0543 N 0 0 0 0 0 15 0 0 0 0 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C 0 0 2 0 0 3 0 0 0 0 0 0 + 7.0944 9.3866 43.9821 C 0 0 2 0 0 3 0 0 0 0 0 0 + 7.0576 7.8292 44.2796 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.5906 9.0716 45.1616 C 0 0 1 0 0 3 0 0 0 0 0 0 + 7.9732 10.2174 45.4733 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.4581 10.5082 44.2435 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3467 12.3595 44.3250 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.6004 12.2294 45.7529 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7175 12.6597 46.6911 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7710 13.0096 46.5366 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9546 13.5184 44.8969 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4432 13.1471 43.8796 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2327 13.6313 42.3116 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5208 12.9075 41.5139 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7153 12.6647 41.7594 O 0 0 0 0 0 15 0 0 0 0 0 0 + 3.6648 12.8775 39.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2743 13.8088 39.5520 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0194 13.9028 37.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3882 14.9190 36.9281 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2446 16.2047 37.6994 C 0 0 0 0 0 2 0 0 0 0 0 0 + 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38.6416 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1216 13.7341 39.9004 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3124 12.3923 40.1946 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4374 11.3748 39.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6752 11.3286 38.0985 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8457 10.2047 37.4122 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7792 8.7583 38.3395 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5839 9.0406 39.2027 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5174 10.1369 39.8512 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 9 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 6 0 0 0 + 10 9 1 0 0 0 0 + 12 13 1 6 0 0 0 + 12 10 1 0 0 0 0 + 12 17 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 1 0 0 0 + 15 17 1 0 0 0 0 + 18 2 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 21 23 1 0 0 0 0 + 22 21 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 20 1 0 0 0 0 + 25 24 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 18 2 0 0 0 0 + 28 33 1 0 0 0 0 + 28 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43.4394 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2420 10.2596 43.8819 N 0 0 0 0 0 2 0 0 0 0 0 0 + 7.7028 9.8360 42.9285 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.5613 8.6523 42.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6611 8.2209 41.4831 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.3390 8.1265 41.3763 C 0 0 0 0 0 1 0 0 0 0 0 0 + 9.6668 8.5885 42.7188 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4576 12.5641 40.4087 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 5 1 0 0 0 0 + 3 1 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 33 3 0 0 0 0 + 7 15 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 14 1 0 0 0 0 + 11 17 1 0 0 0 0 + 13 20 1 0 0 0 0 + 15 8 1 0 0 0 0 + 16 8 1 6 0 0 0 + 16 17 1 0 0 0 0 + 16 18 1 0 0 0 0 + 18 14 1 0 0 0 0 + 19 13 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 12 1 1 0 0 0 + 24 13 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 2 0 0 0 0 + 27 25 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 32 2 0 0 0 0 + 29 28 1 0 0 0 0 + 30 29 1 0 0 0 0 + 31 30 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 34 35 0 0 0 0 0 0 0 0999 V2000 + 7.4481 6.9393 42.9652 C 0 0 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39.6957 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2824 17.2242 38.3752 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5735 17.4583 40.9206 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6137 17.7969 38.8544 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1920 14.8554 38.4917 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1603 13.5287 38.4958 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4173 12.7479 39.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5905 11.3894 39.4057 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3546 10.4011 38.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7132 9.0564 38.6639 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3136 8.0176 37.9639 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2839 8.2711 37.0313 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.9964 9.5367 36.7899 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4765 10.6036 37.5002 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 5 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 2 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 9 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 9 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 15 1 0 0 0 0 + 18 19 1 0 0 0 0 + 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0 0 0999 V2000 + 6.2884 7.0881 37.6608 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.8179 8.0780 38.5645 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1396 9.3088 38.1140 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9153 10.0714 39.2506 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.3534 11.3403 39.3054 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9585 11.9078 40.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5675 11.2092 41.3488 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6323 13.3510 40.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2818 13.8580 39.2483 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0762 15.2261 39.2592 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.4726 15.8184 38.0866 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6358 16.7554 37.3112 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3032 15.4488 36.8804 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3393 16.0036 40.4013 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4971 15.4110 41.5966 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6247 14.0652 41.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7838 13.4068 42.8474 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7515 13.8771 44.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3959 15.0984 44.4755 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2791 15.5550 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11.3753 41.9072 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7683 11.7128 44.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1384 11.3906 45.3796 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6683 12.0709 46.3471 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9993 13.1393 46.2969 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7711 13.5343 45.0863 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0652 12.8499 43.9519 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7128 13.3853 42.6396 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3878 12.7295 41.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7918 11.6044 42.0174 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2201 13.0637 40.3345 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.1484 14.3679 40.2003 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7457 14.7244 38.9298 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.6734 16.0694 38.4312 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3380 17.1423 39.0945 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4294 16.7565 37.8743 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0217 13.6775 38.1574 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0657 12.4117 38.2812 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9560 12.1012 39.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2424 10.7729 39.3508 N 0 0 0 0 0 2 0 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0 0 0 0 0 0 0 0 0 0 0 0 + 2.8494 16.1634 42.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4742 17.2754 41.7485 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.7660 16.5446 43.3722 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1202 15.0225 40.3075 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3348 13.9681 39.4303 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0721 13.0294 39.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5893 12.2377 38.9680 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0922 12.5647 37.4105 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.8670 11.7670 36.4782 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5555 11.3633 35.4290 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5512 12.8929 35.2556 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5171 13.3473 35.6120 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3008 13.0968 36.7038 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 3 1 0 0 0 0 + 1 2 1 0 0 0 0 + 2 5 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 2 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 7 1 1 0 0 0 + 9 14 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 1 0 0 0 + 14 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 16 1 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N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4700 6.4709 43.3408 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.2197 8.2269 41.8034 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6586 9.4322 42.1261 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.1656 10.3460 41.3137 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4571 11.3402 41.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6404 11.1465 42.9859 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9610 12.4393 40.8389 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8320 12.0144 39.5565 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1191 12.8762 38.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6173 12.3840 37.4905 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1.8316 13.6495 36.9693 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.6186 13.5199 35.6627 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.5123 12.1804 35.8032 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4675 11.8666 37.2639 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7776 14.0789 39.2166 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0709 14.5528 40.4880 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5844 13.7293 41.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4779 14.0575 42.6771 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2646 15.2427 43.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0811 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44.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7793 12.9978 43.3630 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5220 12.5638 42.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9850 11.3897 42.1985 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5687 13.4515 41.0722 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.4086 14.7634 41.2536 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3247 15.4808 40.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2061 16.9224 40.0872 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6065 17.8944 40.1023 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1152 17.7318 38.7898 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.1054 14.7676 38.8910 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2476 13.4699 38.7262 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6133 12.8169 39.8041 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9231 11.4972 39.5882 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9927 10.7196 38.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3834 11.0272 37.3566 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1665 10.4396 36.2660 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8638 9.2327 36.2751 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7445 8.7614 37.3923 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6607 9.5233 38.4011 C 0 0 0 0 0 3 0 0 0 0 0 0 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11.3222 47.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1977 11.6363 46.3974 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2815 12.1161 45.3623 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3675 11.7994 44.3169 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.6748 12.0138 42.7274 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0009 12.9137 42.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7374 13.4872 42.5324 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6227 13.5499 41.0401 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.0567 12.7003 40.1867 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8506 13.7063 39.0225 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.2564 13.8080 38.0352 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.5991 15.0931 37.5404 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.7448 14.7323 37.0315 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6337 14.2994 39.2185 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1763 15.7626 40.1346 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4792 14.8866 40.9865 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5712 15.4778 42.0863 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5385 16.5979 42.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2118 16.5971 44.2384 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8250 17.3024 45.5512 N 0 0 0 0 0 0 0 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8.6350 37.8739 C 0 0 1 0 0 3 0 0 0 0 0 0 + 8.3062 9.7200 37.1432 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.8173 8.4589 36.3626 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.8596 7.2783 37.3660 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.7599 8.0095 38.4008 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6505 9.2798 37.5600 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 34 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 6 1 1 0 0 0 + 8 16 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 1 0 0 0 + 10 14 1 0 0 0 0 + 11 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 23 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 4 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 2 0 0 0 0 + 27 28 1 0 0 0 0 + 27 25 1 0 0 0 0 + 29 33 1 0 0 0 0 + 29 28 1 1 0 0 0 + 30 29 1 0 0 0 0 + 31 30 1 0 0 0 0 + 31 32 1 0 0 0 0 + 32 33 1 0 0 0 0 + 34 24 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 35 37 0 0 1 0 0 0 0 0999 V2000 + 7.7716 6.0189 40.4558 C 0 0 0 0 0 1 0 0 0 0 0 0 + 8.0557 7.1966 41.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7848 6.5767 42.6501 C 0 0 0 0 0 1 0 0 0 0 0 0 + 9.1693 7.7405 41.1966 O 0 0 0 0 0 1 0 0 0 0 0 0 + 7.0896 8.2937 41.0244 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.7111 9.1460 42.0051 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7981 10.1828 41.7415 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5143 10.4272 40.6899 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3896 10.9824 42.9195 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6843 10.4899 44.1650 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.3821 11.2037 45.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4316 10.5765 46.4020 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9268 12.4699 45.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5396 13.0899 46.1225 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5544 12.9288 43.9345 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7798 12.2130 42.7868 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3561 12.6705 41.5370 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8717 13.8835 41.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8764 14.8568 42.0107 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4035 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40.8857 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0999 8.1626 40.7827 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3692 7.7161 39.6990 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5661 6.3733 39.2113 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.9214 8.7713 38.9720 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7832 9.8863 39.8282 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2367 11.2220 39.6421 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7363 11.9014 40.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4296 11.3283 41.7030 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4692 13.2794 40.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1391 13.5510 39.1358 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8455 14.9158 38.9586 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2514 15.2877 37.6318 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4217 14.5193 36.4917 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4608 15.9966 36.7908 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0339 15.8621 39.9279 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2521 15.5162 41.2217 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4491 14.1927 41.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7312 13.7612 42.7572 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6827 14.4442 43.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3082 15.7167 44.0820 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2156 16.3907 45.2097 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4205 15.7337 46.2438 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7976 14.4908 46.2739 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9356 13.8541 45.1299 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 6 1 1 0 0 0 + 5 4 1 0 0 0 0 + 5 7 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 2 1 0 0 0 0 + 10 8 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 10 2 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 17 1 0 0 0 0 + 19 27 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 21 25 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 22 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 2 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 30 2 0 0 0 0 + 29 34 1 0 0 0 0 + 30 31 1 0 0 0 0 + 31 32 2 0 0 0 0 + 32 33 1 0 0 0 0 + 34 33 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 34 0 0 1 0 0 0 0 0999 V2000 + 3.3637 16.8845 41.2563 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.3739 15.5980 41.8667 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3833 15.4821 43.2061 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7313 14.2672 43.6756 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9796 13.1438 42.9092 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4883 11.9463 43.4414 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8317 11.6308 44.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5176 10.5352 45.0429 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.9559 10.2050 46.2482 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4956 10.9522 47.2817 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8331 12.0266 47.1800 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5505 12.3721 45.9255 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7325 13.3786 41.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6953 12.2497 40.6237 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1968 11.1935 40.8935 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2465 12.6354 39.3768 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1903 11.8026 38.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5162 10.4412 38.2030 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0251 10.0325 36.9825 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1751 8.6778 36.4346 C 0 0 0 0 0 1 0 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38.4620 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8206 10.1273 38.0914 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7690 9.7049 36.9380 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7533 10.1327 36.1433 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1792 11.3287 36.3139 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3425 11.6561 37.5686 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.0368 9.0215 41.1936 C 0 0 2 0 0 0 0 0 0 0 0 0 + 7.5418 9.3826 40.2300 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3219 10.2060 41.0701 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2 1 1 1 0 0 0 + 3 4 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 11 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 16 2 0 0 0 0 + 15 13 1 0 0 0 0 + 17 18 1 1 0 0 0 + 17 16 1 0 0 0 0 + 18 20 1 0 0 0 0 + 19 18 2 0 0 0 0 + 21 17 1 0 0 0 0 + 22 21 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 15 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 30 1 0 0 0 0 + 30 25 1 0 0 0 0 + 31 2 1 0 0 0 0 + 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0 0 0 0 0999 V2000 + 6.9180 9.7491 41.2908 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.9828 10.2106 42.3542 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1805 11.2711 42.2775 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.2455 11.4543 41.2368 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6790 12.0684 43.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9284 13.0450 43.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3882 13.5855 42.0771 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4976 13.1601 40.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6749 12.0105 40.8655 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9204 13.7324 39.7601 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.1971 14.7980 39.7430 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1.6708 14.9333 38.4980 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1.3607 15.9784 37.8464 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2148 17.2744 37.4457 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.1571 16.3311 36.3451 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.1516 13.6875 37.8831 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2386 12.7227 37.5913 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2477 12.9700 38.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6826 12.6210 38.1117 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4399 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41.5992 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.8508 7.4628 41.3614 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.6733 8.4706 43.5312 O 0 0 0 0 0 1 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 27 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 1 0 0 0 + 9 8 1 0 0 0 0 + 11 9 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 13 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 11 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 26 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 27 4 1 0 0 0 0 + 28 30 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 28 2 0 0 0 0 + 31 32 1 0 0 0 0 + 31 30 1 0 0 0 0 + 32 35 1 0 0 0 0 + 33 32 1 0 0 0 0 + 34 32 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 34 0 0 0 0 0 0 0 0999 V2000 + 6.6328 8.5793 43.8532 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9822 9.6532 44.2081 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2638 10.3742 43.2741 C 0 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39.0767 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4643 11.0332 37.9698 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9873 11.1792 36.7182 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0524 10.2662 35.6524 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0687 9.3922 35.8385 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6964 9.1995 36.9732 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3916 10.1396 37.9841 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6107 11.6396 43.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1635 10.7946 42.9384 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0648 10.7958 41.8770 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9164 9.9036 43.3266 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.6318 9.2110 42.4164 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.3051 8.6452 42.1357 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.8261 7.4024 41.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7610 6.4598 42.3177 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.3729 7.6152 39.9133 C 0 0 0 0 0 1 0 0 0 0 0 0 + 9.3277 7.6945 40.8856 O 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 25 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 7 1 6 0 0 0 + 10 9 1 0 0 0 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33 30 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 32 36 0 0 1 0 0 0 0 0999 V2000 + 7.0537 9.9145 41.6381 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.2494 10.3023 42.6871 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3634 11.0592 42.7562 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3800 11.4051 41.8152 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8867 11.6881 43.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0061 12.6092 43.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1537 13.3083 42.7147 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4265 13.0590 41.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6920 12.2229 41.5528 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2170 13.8708 40.3053 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.1167 13.8336 39.9015 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9863 14.1906 38.6519 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.2290 13.9687 37.6979 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.5973 13.3821 37.1982 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.5168 14.4775 36.7644 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4305 15.4683 38.7023 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6937 15.8358 38.9872 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3110 14.6399 39.6026 C 0 0 1 0 0 3 0 0 0 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41.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4178 11.8854 41.0595 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3877 13.8024 40.0381 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.3276 14.3161 39.9189 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0887 14.6617 38.5746 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.0926 14.8457 37.7058 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.3288 14.6683 36.8271 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.0240 14.4961 37.9383 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0337 15.3049 38.1492 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3212 15.3254 38.4209 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3389 13.8712 38.8904 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5304 13.1762 38.8826 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.6261 13.5145 38.3959 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.8080 13.5435 38.9131 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.7625 14.7319 38.7333 N 0 0 0 0 0 2 0 0 0 0 0 0 + 9.1868 14.2644 38.1151 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.3224 14.5885 37.2376 N 0 0 0 0 0 2 0 0 0 0 0 0 + 7.1522 13.9453 37.5702 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3585 13.2459 44.8360 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9576 12.5612 45.8185 N 0 0 0 0 0 0 0 0 0 0 0 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38.2206 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2462 12.5463 44.7329 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4487 13.7243 44.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9858 14.3839 45.3389 N 0 0 0 0 0 1 0 0 0 0 0 0 + 3.0537 14.1774 43.6043 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 25 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 6 1 0 0 0 0 + 9 7 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 14 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 11 2 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 17 9 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 1 1 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 19 1 0 0 0 0 + 25 2 1 0 0 0 0 + 26 25 1 0 0 0 0 + 26 27 1 0 0 0 0 + 28 26 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 34 38 0 0 1 0 0 0 0 0999 V2000 + 6.1349 5.8355 44.5953 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.8561 7.0498 44.8027 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3978 7.4242 43.6697 C 0 0 1 0 0 0 0 0 0 0 0 0 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37.8051 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3691 14.1671 38.1853 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3198 12.8096 38.3426 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9456 12.3849 39.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2094 11.0611 39.4655 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8775 9.9693 38.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9863 9.9793 37.6670 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.4653 8.8760 37.0339 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8800 7.6533 37.3163 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8342 7.5133 38.2324 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2429 8.6868 38.8326 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4714 12.0972 44.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1396 11.0893 43.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7926 11.4528 42.5974 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5505 10.0190 44.1580 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.2101 8.9643 43.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5234 9.3804 43.3272 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.0693 7.7161 44.1143 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.7195 8.7808 41.9329 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1531 7.7503 41.3803 O 0 0 0 0 0 1 0 0 0 0 0 0 + 2 3 1 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42.9621 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1180 11.3125 44.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4508 12.3041 44.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2168 12.3073 42.7095 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6935 13.3552 42.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4881 14.4552 42.4581 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4538 13.0584 40.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5007 11.7206 40.2493 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9162 11.3356 39.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8429 9.8690 38.8101 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.1147 9.4025 37.6593 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2469 8.3823 37.0865 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.2440 8.8223 37.3775 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2018 9.6919 38.5372 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6395 12.3023 38.1215 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8526 13.6364 38.3641 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0929 14.0229 39.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1393 15.4005 39.9257 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2085 16.4755 39.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8754 16.4861 37.7871 C 0 0 0 0 0 3 0 0 0 0 0 0 + 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37.0483 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0829 17.1375 35.8906 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1346 15.9454 35.7031 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3918 15.2101 36.8093 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 7 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 6 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 7 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 12 1 0 0 0 0 + 15 13 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 20 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 17 2 0 0 0 0 + 22 23 2 0 0 0 0 + 23 15 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 24 1 0 0 0 0 + 27 26 2 0 0 0 0 + 28 27 1 0 0 0 0 + 29 28 2 0 0 0 0 + 29 30 1 0 0 0 0 + 30 25 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 34 37 0 0 1 0 0 0 0 0999 V2000 + 7.2615 9.8614 44.1241 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1940 10.2194 43.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3592 11.0315 44.1631 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3629 11.6936 43.8012 C 0 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39.3508 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2421 14.0787 45.5691 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5964 13.4439 46.7997 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3189 12.5754 46.2568 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9760 11.7643 47.1676 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 1 0 0 0 0 + 6 8 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 31 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 29 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 13 11 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 16 1 1 0 0 0 + 15 14 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 16 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 15 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 13 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 24 1 6 0 0 0 + 23 28 1 0 0 0 0 + 23 22 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 2 0 0 0 0 + 27 28 2 0 0 0 0 + 29 30 2 0 0 0 0 + 31 30 1 0 0 0 0 + 31 32 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 33 37 0 0 0 0 0 0 0 0999 V2000 + 5.7462 7.7333 43.8285 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.0965 8.3680 42.7771 N 0 0 0 0 0 0 0 0 0 0 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44.1076 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9932 12.8561 43.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6454 11.5795 43.1213 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1569 11.0714 44.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9265 11.5896 45.5813 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.3982 11.1988 46.7118 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2841 10.2656 46.3953 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.7101 9.7082 45.2326 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9839 9.9558 44.1787 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 15 1 0 0 0 0 + 5 3 1 6 0 0 0 + 6 5 1 0 0 0 0 + 7 13 1 6 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 1 0 0 0 + 8 7 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 8 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 17 1 1 0 0 0 + 19 27 1 0 0 0 0 + 20 19 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 1 0 0 0 + 21 25 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 22 1 0 0 0 0 + 25 26 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 26 2 0 0 0 0 + 28 29 1 0 0 0 0 + 29 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36.0648 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.6198 11.4734 36.9088 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4618 11.4887 37.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5854 12.6839 38.6456 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7499 12.7260 40.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5687 11.7005 40.7526 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3262 14.0751 40.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1386 15.1587 39.7196 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3844 16.3351 40.2053 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.3785 17.5368 39.3953 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5390 17.9219 38.2323 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6838 18.6740 39.2169 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2893 16.3941 41.5948 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4319 15.2879 42.4218 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5561 14.0665 41.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0077 12.9259 42.5788 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1843 12.7229 43.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7696 13.6442 44.8908 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8022 13.4610 46.1577 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4296 12.4736 46.4603 C 0 0 0 0 0 3 0 0 0 0 0 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46.1431 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5921 16.4815 46.4935 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0643 15.5434 45.3959 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1118 10.1597 43.9240 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.2370 11.0083 43.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0273 12.2744 43.1706 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5398 10.6869 43.6062 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3264 11.1333 42.6489 C 0 0 0 0 0 3 0 0 0 0 0 0 + 9.6607 10.4057 42.6347 C 0 0 0 0 0 3 0 0 0 0 0 0 + 9.7363 9.3201 43.3374 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2470 8.9686 43.7404 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.7638 9.6233 44.1991 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 25 1 0 0 0 0 + 5 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 2 0 0 0 0 + 9 17 1 0 0 0 0 + 9 7 1 1 0 0 0 + 10 9 1 0 0 0 0 + 11 15 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 12 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 24 1 0 0 0 0 + 20 19 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 23 1 0 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16.3339 39.8114 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5794 13.9621 38.9961 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1289 14.6243 40.9981 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2802 14.5133 41.5492 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6798 14.7764 43.2447 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4482 15.8223 43.7166 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2470 16.0874 43.4082 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.9903 16.6535 45.4028 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1.4640 17.9574 46.2929 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.8758 16.9971 45.8235 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1240 16.1523 44.7053 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.4762 12.6835 44.9929 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1634 13.6558 45.3661 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.0268 15.0160 44.2678 O 0 0 0 0 0 1 0 0 0 0 0 0 + 6.9868 14.2358 46.3666 N 0 0 0 0 0 1 0 0 0 0 0 0 + 7.8072 16.4323 46.3331 C 0 0 0 0 0 15 0 0 0 0 0 0 + 7.4282 11.7985 45.5112 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 31 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 26 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 2 0 0 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38.1590 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3920 19.3044 36.7706 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0761 18.5351 36.4377 N 0 0 0 0 0 1 0 0 0 0 0 0 + 2.5115 17.8540 37.6969 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3768 11.1712 43.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8682 10.3290 41.9719 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4897 10.4506 40.8737 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7893 9.3182 42.2915 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6207 8.6249 41.5898 C 0 0 0 0 0 3 0 0 0 0 0 0 + 8.1780 7.2968 42.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8145 6.7862 43.1431 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.1295 6.2144 41.8521 C 0 0 0 0 0 2 0 0 0 0 0 0 + 9.3096 7.1963 41.4466 O 0 0 0 0 0 1 0 0 0 0 0 0 + 5.7041 10.7748 44.3524 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 25 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 2 0 0 0 0 + 9 7 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 14 12 2 0 0 0 0 + 15 11 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 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O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6592 8.9119 39.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9709 8.9215 40.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5647 9.8428 41.4725 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8924 10.8448 41.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2662 10.7353 40.3147 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4883 11.8997 42.2014 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.8134 11.5460 43.4515 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3607 12.3807 44.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5909 12.1848 45.8031 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.3767 11.4484 46.2258 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.8992 13.2228 46.5861 O 0 0 0 0 0 1 0 0 0 0 0 0 + 3.6088 13.5255 44.0714 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4186 13.9100 42.7959 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8336 13.0446 41.8744 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5293 13.4067 40.5460 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1801 14.5844 39.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1297 15.7553 40.4759 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8872 16.8226 39.6636 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5923 16.7104 38.2867 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4335 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C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 29 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 26 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 10 8 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 13 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 12 2 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 18 10 1 0 0 0 0 + 20 25 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 23 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 2 0 0 0 0 + 26 27 2 0 0 0 0 + 27 28 1 0 0 0 0 + 29 30 1 0 0 0 0 + 29 28 2 0 0 0 0 + 30 31 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 30 33 0 0 1 0 0 0 0 0999 V2000 + 7.6075 8.8204 42.9981 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.6921 9.4528 43.7886 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9718 10.3879 43.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1962 10.5144 42.3010 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0976 11.1528 44.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3106 12.1883 43.8947 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1015 12.7520 42.6484 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0016 12.0683 41.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5522 10.7100 41.7704 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7453 12.5609 40.3488 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.3769 13.7733 40.2117 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1253 14.1739 39.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6729 15.4162 38.6338 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8157 16.4192 38.2494 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9712 16.2038 36.7272 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.6693 15.2042 37.1616 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9324 13.2719 38.0552 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3654 11.9990 38.1369 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8745 11.7057 39.1306 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.3770 10.1909 38.9206 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6347 9.8371 37.9276 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.2140 9.6114 36.6310 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2845 8.3651 36.0578 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.5509 7.3474 36.0779 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.1957 7.9536 37.3672 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.5182 8.8457 37.9075 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9716 12.6214 45.1696 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4861 11.9302 46.1595 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1622 11.0503 45.5276 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9575 10.1231 46.2803 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 29 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 27 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 10 8 1 1 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 13 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 12 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 1 0 0 0 + 19 10 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 21 1 0 0 0 0 + 27 28 2 0 0 0 0 + 29 28 1 0 0 0 0 + 29 30 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 34 0 0 1 0 0 0 0 0999 V2000 + 5.2684 11.0725 41.5983 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5515 11.6625 40.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2156 11.1644 39.5778 N 0 0 0 0 0 2 0 0 0 0 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44.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5458 12.6971 42.9893 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8771 13.6873 42.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2832 14.6586 42.6913 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9645 13.6411 40.8438 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4974 12.4385 40.4045 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4482 12.0099 39.1104 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.9497 10.8963 38.5057 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9183 10.0338 39.3701 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.0347 9.8824 38.2914 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7175 12.9153 38.2056 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5320 14.1957 38.6246 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5640 14.5607 39.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1519 15.7036 40.2347 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9350 16.8429 39.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7007 17.1759 38.4485 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5250 18.4281 37.6258 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3433 19.0306 37.9400 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6571 19.1203 39.2501 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9680 18.2605 39.8555 C 0 0 0 0 0 3 0 0 0 0 0 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13.2341 42.6667 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9564 12.7371 41.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2689 11.7580 41.6845 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4193 13.2313 40.4417 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.6446 14.2860 40.2325 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2287 14.2430 38.9126 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1.7685 14.9230 37.9579 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.0858 15.1151 36.7759 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.8687 15.7162 37.2510 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.7847 13.0335 38.3377 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8030 12.0680 38.1883 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8409 12.4652 39.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6296 11.3153 39.0161 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5677 11.0666 37.9142 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.2590 11.1097 36.5910 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6693 10.9267 35.3953 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.9654 10.3479 35.7277 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.1549 9.7820 36.8631 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.6632 10.3677 38.0702 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5995 13.3269 45.2158 C 0 0 0 0 0 3 0 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44.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7151 13.6727 45.5114 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0189 13.2241 47.0830 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.8934 12.1899 47.0020 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.4671 11.5413 45.7753 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0342 12.0847 44.7286 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6464 11.5661 43.7377 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.2851 11.8817 42.8617 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4212 10.3903 43.3768 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7873 9.6377 41.9317 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.9123 9.1060 42.0564 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.6993 8.6540 43.2084 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.9572 9.8400 44.1287 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0515 12.9934 40.9873 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.5373 13.9732 40.6408 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1755 13.9023 39.2076 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.8654 14.7293 38.1823 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5443 15.8674 37.8899 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4094 15.3154 37.0482 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8384 12.8067 38.9767 C 0 0 0 0 0 2 0 0 0 0 0 0 + 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12.9027 42.1545 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0104 13.0339 43.2728 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.5562 14.6090 43.6066 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9081 15.5972 42.4331 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.7372 15.5019 43.3059 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7143 11.6630 43.3646 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.4207 10.5915 41.7679 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6027 11.3109 40.6933 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2651 10.7810 39.6007 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1.3113 10.2609 38.4940 C 0 0 1 0 0 3 0 0 0 0 0 0 + 0.7390 9.3752 38.6117 C 0 0 0 0 0 2 0 0 0 0 0 0 + -0.4471 7.9404 38.2940 N 0 0 0 0 0 1 0 0 0 0 0 0 + -0.4955 7.8346 38.0357 C 0 0 0 0 0 15 0 0 0 0 0 0 + 0.3079 7.8758 40.8097 N 0 0 0 0 0 15 0 0 0 0 0 0 + 0.4723 10.2999 37.3092 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 5 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 6 0 0 0 + 7 8 1 1 0 0 0 + 7 12 1 0 0 0 0 + 7 5 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 13 1 0 0 0 0 + 14 16 1 0 0 0 0 + 15 14 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35.9747 C 0 0 0 0 0 15 0 0 0 0 0 0 + 3.0224 17.3446 36.8425 C 0 0 0 0 0 15 0 0 0 0 0 0 + 4.2439 14.4479 38.0907 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0647 13.7032 38.2807 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4985 13.6421 39.3376 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.4296 14.4703 39.4163 N 0 0 0 0 0 4 0 0 0 0 0 0 + 3.1282 15.7562 38.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0412 17.0628 39.0385 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.3075 17.5478 36.7099 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4119 17.5277 35.9702 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.8640 17.5675 36.8254 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.9608 16.0081 37.7644 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0313 13.7839 45.6684 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4970 13.1595 46.4866 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2191 12.4294 45.6897 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9317 11.5132 46.3620 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 3 2 1 0 0 0 0 + 3 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 28 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 26 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 12 20 1 0 0 0 0 + 13 25 1 0 0 0 0 + 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11.1558 37.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7351 10.3980 36.7951 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1235 10.0493 35.5929 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.8445 11.5879 37.8764 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6692 12.7545 38.0274 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1286 13.0157 39.1728 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.3111 14.3332 39.4056 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6635 15.3023 38.9566 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.7511 15.9611 39.1821 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3164 17.0085 37.8139 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1.3723 15.9132 36.3718 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.4443 15.7689 36.2762 N 0 0 0 0 0 15 0 0 0 0 0 0 + 1.8475 15.5850 37.7892 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.1427 14.5260 45.0532 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.2929 14.2512 46.2864 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9735 13.2115 45.7656 N 0 0 0 0 0 4 0 0 0 0 0 0 + 4.4404 12.5469 46.7340 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4798 11.8441 47.3039 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 29 1 0 0 0 0 + 7 6 2 0 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40.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5001 14.6220 39.7915 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8283 14.5952 38.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4968 15.2984 37.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4337 14.9607 36.1352 C 0 0 0 0 0 1 0 0 0 0 0 0 + 0.9669 15.6645 36.8620 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.6765 13.3961 37.9966 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5101 12.4287 38.0873 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1804 12.5351 39.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3272 11.4877 39.2037 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8853 10.6101 38.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6183 10.2911 36.9585 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7908 9.6623 35.4741 N 0 0 0 0 0 15 0 0 0 0 0 0 + 4.7517 9.5172 35.7815 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.8637 9.2347 37.3200 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4797 9.5488 38.5313 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4464 12.7132 44.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9772 11.7572 43.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6684 11.4938 42.5880 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6436 10.8264 43.9436 N 0 0 0 0 0 0 0 0 0 0 0 0 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43.5577 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1603 18.1271 44.5077 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0291 17.8959 45.9475 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4959 16.9179 46.4540 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9298 16.1690 45.4665 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.4780 11.0058 44.1265 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.3134 10.1420 44.3755 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4043 9.3711 43.3881 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0231 8.1456 43.6326 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3 5 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 7 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 2 0 0 0 0 + 7 30 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 2 0 0 0 0 + 12 20 1 0 0 0 0 + 12 10 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 1 6 0 0 0 + 14 18 1 0 0 0 0 + 14 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 15 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 27 1 0 0 0 0 + 23 22 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 2 0 0 0 0 + 25 26 1 0 0 0 0 + 27 26 2 0 0 0 0 + 28 29 2 0 0 0 0 + 30 31 1 0 0 0 0 + 30 29 1 0 0 0 0 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14.1661 37.5542 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.4487 15.3139 37.0476 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.1296 14.4029 36.4012 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6157 12.6174 38.1340 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9291 12.5113 38.7033 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2995 13.2900 39.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5375 13.7281 39.9348 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.2203 14.2672 39.8037 C 0 0 2 0 0 3 0 0 0 0 0 0 + 7.5491 14.2452 40.1899 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.8502 14.7019 39.8629 N 0 0 0 0 0 2 0 0 0 0 0 0 + 8.1996 16.1144 39.9159 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.2019 16.1058 39.3868 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3357 15.1163 39.3748 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 5 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 7 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 7 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 13 1 0 0 0 0 + 16 14 1 1 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 1 0 0 0 + 18 17 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 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41.9946 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5426 13.0990 40.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5741 13.6380 40.4371 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7248 13.4390 38.9715 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.1023 14.2298 38.0643 C 0 0 0 0 0 1 0 0 0 0 0 0 + 0.5196 14.9678 37.1325 C 0 0 0 0 0 1 0 0 0 0 0 0 + 0.9604 15.3624 37.8327 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0898 12.5656 38.4902 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0954 11.6274 38.8489 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7595 12.0388 39.8354 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8968 11.4444 39.9292 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6192 10.1698 39.4051 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.2035 10.4891 38.4156 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.5555 9.7712 38.4165 N 0 0 0 0 0 2 0 0 0 0 0 0 + 7.6324 8.5615 38.4253 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.7336 7.9313 39.6828 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.2069 9.1672 39.7259 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 2 1 1 0 0 0 + 4 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 6 2 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41.5999 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6964 12.7261 40.3255 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2536 13.9460 40.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7308 14.3434 38.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3079 15.1028 38.1823 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5608 13.6546 37.7964 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2754 14.9040 41.1244 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5582 14.6214 42.4132 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8711 13.3784 42.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1393 13.0248 44.0225 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9748 13.7498 45.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4876 14.9773 45.2539 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0843 15.5844 46.4073 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6122 15.0586 47.5172 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1191 13.8864 47.5897 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3251 13.2620 46.4117 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.2629 8.7985 42.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6196 9.8968 43.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0570 10.9493 42.7905 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2751 9.5338 44.3957 N 0 0 0 0 0 0 0 0 0 0 0 0 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38.5672 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9858 10.2374 39.8744 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2147 10.5665 39.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7305 11.7246 40.4981 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3749 12.4502 41.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0079 11.9453 42.3742 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5904 13.9772 41.2631 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.6988 14.4293 39.9502 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1553 15.4833 39.5462 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.9174 15.9695 38.2222 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1264 15.0160 37.1292 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.5261 16.1421 37.2482 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2094 16.3889 40.6914 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3098 16.0592 41.9750 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5229 14.8074 42.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5659 14.3486 43.6062 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5921 14.9135 44.8389 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5677 14.2858 46.1150 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6683 14.6995 47.4123 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7826 15.7727 47.6321 C 0 0 0 0 0 2 0 0 0 0 0 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45.9553 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7554 9.1222 45.2196 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.4748 9.9919 44.2247 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.7348 11.0749 44.6693 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9923 11.5656 43.7877 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2888 11.3831 42.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6967 12.0389 41.3811 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8612 13.2076 41.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6164 13.6139 42.6912 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3762 13.6441 40.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2300 12.7721 39.1443 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6110 13.0358 38.0939 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.0507 12.6795 36.6996 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7272 12.8049 35.6583 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7421 12.0221 36.0964 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.8996 14.0094 38.0680 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1609 15.1788 39.1438 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9343 14.8841 40.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9419 15.6678 41.2608 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6376 17.2775 40.9757 C 0 0 1 0 0 3 0 0 0 0 0 0 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5.2990 43.5533 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.1218 4.7333 44.3046 O 0 0 0 0 0 1 0 0 0 0 0 0 + 6.5925 7.7360 40.8623 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0287 8.6406 40.2783 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0723 10.0607 40.5070 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3916 11.2743 40.0046 N 0 0 0 0 0 1 0 0 0 0 0 0 + 4.0236 11.9539 40.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5342 11.5770 40.8887 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5917 13.2229 40.0008 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.1562 13.4172 38.9473 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7183 15.0798 38.9938 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.2933 15.9381 37.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9359 15.4677 36.8451 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4709 16.9140 37.2334 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.1337 16.0402 39.9704 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2715 15.4757 41.0139 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4401 14.1972 41.0904 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.0083 13.9031 42.4308 N 0 0 1 0 0 0 0 0 0 0 0 0 + 2.0813 12.9899 42.9506 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0978 13.7282 43.8024 C 0 0 2 0 0 0 0 0 0 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0 0 0 0 + 26 18 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 29 1 6 0 0 0 + 28 27 1 0 0 0 0 + 30 29 2 0 0 0 0 + 31 32 1 0 0 0 0 + 32 33 1 0 0 0 0 + 33 28 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 29 32 0 0 1 0 0 0 0 0999 V2000 + 6.8382 9.2379 42.2351 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.2614 9.7320 43.3345 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4627 10.6457 43.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6532 11.1460 42.0733 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8530 11.3044 44.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0182 12.3713 44.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5470 13.1197 43.2890 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4184 12.7531 42.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0472 11.5333 42.0046 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4344 13.7959 41.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5000 15.1192 41.3515 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5423 15.9577 40.2512 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.6758 17.3529 40.2393 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0990 18.2206 40.8787 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7296 18.3153 39.4657 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0519 15.4255 38.9749 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9324 14.1722 38.7457 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2547 13.2810 39.7603 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4463 11.9384 39.4300 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1373 11.3228 38.1919 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.3589 11.7894 37.2894 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9507 11.3496 36.1003 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3673 10.1841 36.0202 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3891 9.5551 36.7985 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1183 10.1968 37.8886 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8427 12.6899 45.7175 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4993 12.0002 46.4737 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0548 11.0910 45.6378 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9562 10.1194 46.0573 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 5 28 1 0 0 0 0 + 6 26 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 2 0 0 0 0 + 10 8 1 0 0 0 0 + 12 13 1 1 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 12 1 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3.6593 12.7537 40.5390 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.9054 13.5852 40.1732 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3549 13.1682 38.6387 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.0942 14.0305 37.5464 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.4483 14.5023 36.7662 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0866 15.3284 37.8532 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4996 12.2307 38.1322 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6559 11.4336 38.5240 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0769 11.8463 39.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0934 10.9809 39.8207 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9826 9.9899 39.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9173 9.6155 38.3401 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.0395 9.1328 37.7128 N 0 0 0 0 0 2 0 0 0 0 0 0 + 7.4448 7.8262 38.8480 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.3051 8.2456 39.9127 N 0 0 0 0 0 2 0 0 0 0 0 0 + 7.0036 9.4538 39.8074 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 5 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 2 0 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39.3483 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.8015 8.6033 38.5356 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.2225 7.6891 38.1553 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1920 7.8463 37.0637 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.8857 8.5018 37.5468 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4493 9.2663 38.2578 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 6 2 0 0 0 0 + 11 10 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 13 1 1 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 1 0 0 0 + 17 16 1 0 0 0 0 + 18 20 1 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 17 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 24 1 0 0 0 0 + 23 15 1 0 0 0 0 + 25 24 1 6 0 0 0 + 26 27 1 1 0 0 0 + 26 25 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 27 1 0 0 0 0 + 30 29 1 1 0 0 0 + 30 26 1 0 0 0 0 + 30 25 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 31 0 0 1 0 0 0 0 0999 V2000 + 6.9421 10.1235 40.3352 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.6318 9.8269 41.7102 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7419 9.2570 41.8701 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.7479 10.3068 42.6863 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6950 10.9357 42.6408 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0914 10.6617 41.9493 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2800 11.6951 43.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7291 11.2479 44.9215 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2748 11.9495 45.9851 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4420 12.7571 46.0442 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0830 13.3306 44.6901 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4444 12.7840 43.5903 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7829 13.3686 41.9635 N 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8907 12.8818 41.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4401 12.5803 41.2933 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3980 13.3945 39.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9302 14.2799 39.5588 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5870 14.2467 37.4440 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.8500 14.8130 36.8459 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.7880 16.2918 37.4182 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.5764 15.8819 35.7349 C 0 0 0 0 0 1 0 0 0 0 0 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37.9879 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.6771 14.5696 37.1821 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5231 13.3476 36.8777 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8560 14.9323 40.0966 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2420 15.0239 41.3292 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4074 13.8934 41.8111 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4331 13.8849 43.2364 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3323 14.8411 44.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3373 14.4673 45.5631 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0712 15.2362 46.6069 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6653 16.3868 46.2288 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6072 16.8227 45.0419 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9563 16.0104 44.0482 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7598 7.9575 42.4646 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4730 7.3674 43.1237 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9584 8.2307 43.5548 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4860 7.6961 44.4760 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 5 1 0 0 0 0 + 8 4 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 8 1 0 0 0 0 + 10 33 1 0 0 0 0 + 11 31 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42.3753 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4306 17.6310 42.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4065 18.3441 40.9266 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9481 19.6455 40.8724 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9535 20.2731 41.9068 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7221 19.6493 43.0999 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8745 18.3740 43.1922 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8691 11.8507 45.6515 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.3264 10.9720 46.4928 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7205 10.0481 45.7465 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1234 8.8194 46.3902 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 4 1 0 0 0 0 + 6 8 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 31 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 29 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 11 1 1 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 15 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 13 1 0 0 0 0 + 21 22 1 0 0 0 0 + 23 22 1 0 0 0 0 + 23 28 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N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2293 9.2039 39.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2041 9.2757 38.3969 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.1973 8.3954 37.5705 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1.7348 8.6672 36.7967 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.6341 7.2020 38.1493 N 0 0 0 0 0 15 0 0 0 0 0 0 + 3.4749 8.2415 39.8160 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0914 11.9304 43.9590 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.5161 10.8463 42.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2684 10.7034 41.9357 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5523 10.2105 43.0627 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3257 9.4945 42.1421 C 0 0 0 0 0 3 0 0 0 0 0 0 + 8.4318 8.6075 42.4912 C 0 0 2 0 0 3 0 0 0 0 0 0 + 8.7904 7.8970 41.1255 C 0 0 0 0 0 2 0 0 0 0 0 0 + 9.6097 6.9319 41.5729 C 0 0 0 0 0 2 0 0 0 0 0 0 + 9.2313 6.7293 42.5798 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.1506 7.6282 43.0124 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 25 1 0 0 0 0 + 5 4 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 6 1 0 0 0 0 + 9 7 1 1 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 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6.8261 9.7972 41.7240 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.1017 10.6620 41.4868 C 0 0 1 0 0 3 0 0 0 0 0 0 + 9.1708 10.3262 42.4833 C 0 0 0 0 0 2 0 0 0 0 0 0 + 10.2891 10.2786 41.5329 C 0 0 0 0 0 2 0 0 0 0 0 0 + 9.9312 10.1777 40.3004 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.6042 10.2596 40.2485 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 26 1 0 0 0 0 + 6 5 1 0 0 0 0 + 8 7 2 0 0 0 0 + 10 8 1 6 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 1 0 0 0 + 12 16 1 0 0 0 0 + 12 11 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 13 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 10 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 24 1 0 0 0 0 + 25 20 2 0 0 0 0 + 26 27 1 6 0 0 0 + 26 3 1 0 0 0 0 + 28 27 2 0 0 0 0 + 29 27 1 0 0 0 0 + 30 29 1 0 0 0 0 + 31 30 1 1 0 0 0 + 31 32 1 0 0 0 0 + 33 32 1 0 0 0 0 + 34 33 1 0 0 0 0 + 35 34 1 0 0 0 0 + 35 31 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 35 0 0 1 0 0 0 0 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37.4497 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.8557 13.0979 36.2468 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.8332 12.2877 36.0259 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0012 11.1283 36.9612 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8355 11.1397 38.1020 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1618 10.6567 43.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4239 10.2310 42.5578 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.7178 10.1498 41.7687 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6904 10.0640 42.2874 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6634 10.6952 42.6192 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.2764 10.4398 41.4628 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.8070 9.8271 40.8665 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 7 1 1 0 0 0 + 11 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 14 2 0 0 0 0 + 13 12 1 0 0 0 0 + 15 11 2 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 9 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 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13.5214 40.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4840 13.3517 39.2542 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0928 14.5942 38.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3201 14.4919 37.4713 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.7378 15.0672 36.6978 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.3908 13.9328 37.0939 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6064 15.8315 39.2225 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3345 15.8883 40.2900 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6529 14.7885 40.8772 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0422 14.8216 42.2191 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6842 15.6228 43.2905 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.0715 15.2531 44.5962 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0969 15.9072 45.6239 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9744 17.0029 45.4303 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9650 17.5452 44.3021 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4678 16.8447 43.2008 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4850 8.9134 42.2543 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.4268 7.8872 43.0148 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0007 8.6549 43.1132 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9682 8.0025 43.8621 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 6 1 6 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 6 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 7 8 1 1 0 0 0 + 7 2 1 0 0 0 0 + 7 1 1 0 0 0 0 + 8 9 1 1 0 0 0 + 8 10 1 0 0 0 0 + 10 33 1 6 0 0 0 + 11 12 1 1 0 0 0 + 11 31 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 9 1 0 0 0 0 + 15 13 1 0 0 0 0 + 15 23 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 21 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 18 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 24 1 0 0 0 0 + 25 24 1 6 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 28 1 0 0 0 0 + 30 25 1 0 0 0 0 + 30 29 2 0 0 0 0 + 31 10 1 0 0 0 0 + 31 32 1 6 0 0 0 + 32 33 1 0 0 0 0 + 33 34 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 40 43 0 0 1 0 0 0 0 0999 V2000 + 3.8153 12.8960 46.0144 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.6619 13.4881 44.7066 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1971 14.6476 44.4578 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1464 14.7758 43.2268 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6539 13.6822 42.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5931 13.4124 41.2002 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1267 14.2613 40.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7474 15.3954 40.4477 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2182 13.8316 38.8882 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.6249 12.5368 38.8817 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3141 11.8371 37.7946 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4859 10.3489 37.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3267 9.5658 38.3367 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.0992 9.5271 37.4535 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1524 12.7718 36.5770 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0216 14.1893 36.5999 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0232 14.6956 37.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7878 16.0206 37.8971 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8594 17.0963 37.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9413 18.4986 37.3232 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7782 19.6693 36.4540 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6027 19.5043 35.3931 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4745 18.0486 34.9970 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7475 16.9853 35.8532 C 0 0 0 0 0 3 0 0 0 0 0 0 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10.2571 42.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3831 9.8223 41.7349 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7121 10.9350 43.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9634 11.9535 43.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1814 12.4778 42.4707 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7180 12.8385 41.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7953 12.6651 41.2498 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7324 13.5843 40.3972 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.1265 13.4451 39.7350 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9552 13.7619 38.3494 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.6125 13.3308 36.9469 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.3663 13.0187 35.9483 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.0771 13.6185 35.7696 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.5867 14.9472 38.4202 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4471 15.4654 39.3890 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3292 14.5523 39.8814 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4215 14.2708 39.3239 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5894 13.6227 37.4095 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2403 14.1616 36.8547 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8030 13.6924 35.3517 N 0 0 0 0 0 1 0 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0 0 0 0999 V2000 + 8.6199 10.7751 43.2050 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.5066 10.7316 44.2006 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5124 10.2356 43.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3977 10.3806 43.9793 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3891 9.2965 42.8839 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.3749 9.2672 42.0795 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6264 10.5555 41.1809 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3427 11.6257 41.2470 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.0038 11.7596 41.8254 O 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3256 12.8290 41.2110 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.4287 12.7349 40.0175 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0189 14.0067 39.8456 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2661 14.4462 38.9118 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.2232 14.2423 38.2015 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.8670 15.5374 38.1673 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1131 15.0365 40.8055 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6386 14.8386 41.8438 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0414 13.7824 42.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8705 13.3425 43.4489 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3624 13.6965 44.5354 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.9060 13.0717 45.3411 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.0903 12.7849 46.8973 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3551 13.9645 46.9515 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5538 14.6128 46.2708 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8483 14.2385 45.1479 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.8749 7.5741 43.2540 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6690 7.4246 43.8179 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7832 8.1710 43.5231 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6471 7.7197 44.0636 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.0301 11.3144 45.5678 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.6904 11.0156 46.9726 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.4069 11.7208 46.5252 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 30 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 2 1 0 0 0 0 + 5 6 1 1 0 0 0 + 5 28 1 0 0 0 0 + 5 3 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 1 0 0 0 + 10 8 1 1 0 0 0 + 10 18 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 16 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 13 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 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8.1405 42.0720 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7078 7.3353 42.8705 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4584 8.2204 43.4241 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3437 7.8903 44.4018 C 0 0 0 0 0 1 0 0 0 0 0 0 + 8.5914 11.4882 42.9797 C 0 0 0 0 0 3 0 0 0 0 0 0 + 10.0506 11.2408 43.2781 C 0 0 0 0 0 2 0 0 0 0 0 0 + 10.4635 12.2363 42.8562 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9817 12.4240 42.4267 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 3 1 6 0 0 0 + 5 28 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 18 1 0 0 0 0 + 10 8 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 13 1 1 0 0 0 + 12 16 1 0 0 0 0 + 12 11 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 25 1 0 0 0 0 + 21 20 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 24 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 6 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 1 0 0 0 0 + 30 2 1 0 0 0 0 + 30 31 1 0 0 0 0 + 32 31 1 0 0 0 0 + 33 32 1 0 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36.5949 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9572 14.5257 37.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3784 14.6627 38.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8900 13.6799 39.1466 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3011 13.7404 40.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0904 14.7610 41.2984 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8949 12.5787 41.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0490 11.5360 40.1643 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6296 10.3283 40.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7039 9.1072 39.8649 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9323 8.7236 38.9023 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8364 8.1041 39.5826 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0091 10.1896 41.8186 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8308 11.1979 42.7256 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2144 12.4426 42.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9735 13.3666 43.3120 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1124 13.1913 44.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7117 12.2927 45.3467 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8319 12.0586 46.6821 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4978 13.0478 47.4608 C 0 0 0 0 0 3 0 0 0 0 0 0 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42.2450 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.7670 10.0886 42.5943 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3931 10.4859 41.1960 C 0 0 2 0 0 3 0 0 0 0 0 0 + 8.8783 10.0539 41.2335 N 0 0 0 0 0 2 0 0 0 0 0 0 + 10.2090 11.0317 41.4738 C 0 0 0 0 0 2 0 0 0 0 0 0 + 10.3015 12.6298 41.1770 C 0 0 0 0 0 1 0 0 0 0 0 0 + 8.0503 12.1998 39.5492 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.2634 12.0802 40.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6889 12.3148 40.0530 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8052 11.8335 40.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6366 11.0310 41.7036 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8158 12.7058 41.0489 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.2255 12.6262 39.8803 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5709 13.8164 39.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9190 14.0448 38.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5266 14.9778 38.1617 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.7654 13.2473 37.6403 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4877 14.7930 40.8526 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7652 14.5052 42.0456 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2707 13.3934 42.4024 C 0 0 0 0 0 0 0 0 0 0 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44.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8919 15.0485 44.8115 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9479 15.3102 46.0523 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4723 14.5246 47.1554 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8470 13.3506 46.8566 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8810 13.2845 45.4973 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1721 10.2054 37.8873 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.3119 10.2965 37.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4876 10.7257 37.1805 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7100 9.2516 36.1391 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1405 8.9667 34.9004 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6568 9.5686 34.1169 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.7499 8.0810 33.8805 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.6360 9.9417 31.7392 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8605 10.3153 31.6513 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2319 10.1116 33.0427 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 9 7 1 1 0 0 0 + 9 17 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 15 1 0 0 0 0 + 12 11 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17.3869 35.2722 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6053 18.5177 35.2090 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6394 19.4465 34.0788 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8884 19.9836 34.8076 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7513 18.5436 35.4130 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 25 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 6 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 9 7 1 1 0 0 0 + 9 17 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 15 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 12 1 0 0 0 0 + 15 16 1 0 0 0 0 + 17 16 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 24 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 26 1 6 0 0 0 + 25 5 1 0 0 0 0 + 26 27 2 0 0 0 0 + 28 26 1 0 0 0 0 + 29 28 2 0 0 0 0 + 31 30 2 0 0 0 0 + 32 33 1 0 0 0 0 + 32 31 1 0 0 0 0 + 33 34 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 35 38 0 0 1 0 0 0 0 0999 V2000 + 8.6352 11.8931 42.5688 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.8097 11.0199 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39.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3150 12.3446 38.7287 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7236 11.9930 37.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1399 12.4273 36.2448 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3721 11.8489 34.8906 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3608 10.8508 34.7782 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.7525 10.2812 35.8585 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5110 10.9453 37.1387 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 9 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 15 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 13 1 0 0 0 0 + 11 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 20 2 0 0 0 0 + 19 17 1 0 0 0 0 + 21 22 1 1 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 22 1 0 0 0 0 + 25 21 1 0 0 0 0 + 26 25 1 0 0 0 0 + 26 27 2 0 0 0 0 + 27 19 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 28 1 0 0 0 0 + 30 29 2 0 0 0 0 + 31 30 1 0 0 0 0 + 32 31 2 0 0 0 0 + 32 33 1 0 0 0 0 + 33 34 2 0 0 0 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43.1245 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0872 10.2754 41.8383 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6307 11.5639 41.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2152 12.4833 40.5522 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3990 12.3719 39.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2404 11.2629 38.9822 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9175 13.4853 38.9335 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.9950 14.6872 39.6400 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8807 15.7834 39.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3093 16.9907 40.0146 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2076 18.5374 40.1956 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.0341 17.6047 40.4536 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0392 15.5892 38.2116 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.8117 14.5945 37.4713 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1852 13.4333 37.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0288 12.6135 36.6608 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1.6387 12.7250 35.3276 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.2522 13.4934 34.8215 C 0 0 1 0 0 3 0 0 0 0 0 0 + 0.8723 14.7783 33.8299 N 0 0 0 0 0 2 0 0 0 0 0 0 + 0.5817 13.9601 32.5232 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.4060 12.8180 32.1763 N 0 0 0 0 0 1 0 0 0 0 0 0 + 1.5753 12.6578 34.4824 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 5 1 0 0 0 0 + 4 1 1 0 0 0 0 + 4 2 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 6 1 0 0 0 0 + 7 9 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 6 0 0 0 + 12 13 3 0 0 0 0 + 14 11 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 9 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 18 1 1 0 0 0 + 20 21 1 0 0 0 0 + 22 21 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 25 1 0 0 0 0 + 24 25 1 0 0 0 0 + 26 22 2 0 0 0 0 + 27 28 2 0 0 0 0 + 27 26 1 0 0 0 0 + 28 20 1 0 0 0 0 + 29 28 1 0 0 0 0 + 30 29 1 6 0 0 0 + 31 32 1 6 0 0 0 + 31 30 1 0 0 0 0 + 33 32 1 0 0 0 0 + 34 33 1 0 0 0 0 + 35 31 1 0 0 0 0 + 35 30 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 33 0 0 1 0 0 0 0 0999 V2000 + 7.6660 9.5832 41.3124 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.0640 9.9966 42.5670 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9436 10.3545 42.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1395 10.1787 41.7895 O 0 0 0 0 0 0 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39.8851 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2508 18.6875 39.9994 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2988 12.6991 45.0773 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6149 12.0952 46.2271 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.3917 11.0003 46.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5723 10.6650 47.6441 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.8072 10.3151 45.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4012 9.1149 45.1094 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 5 30 1 0 0 0 0 + 6 26 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 8 1 1 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 15 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 12 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 10 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 19 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 20 2 0 0 0 0 + 26 27 2 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 1 0 0 0 0 + 30 31 1 0 0 0 0 + 30 28 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 25 0 0 1 0 0 0 0 0999 V2000 + 6.7262 9.9684 42.0474 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0059 10.4026 42.9173 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3300 11.4042 42.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5945 11.8724 42.0416 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5737 12.1003 43.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8741 13.2323 43.3624 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3282 13.7497 42.1685 N 0 0 0 0 0 1 0 0 0 0 0 0 + 3.6402 13.4698 41.1989 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.6118 13.3667 41.1556 O 0 0 0 0 0 1 0 0 0 0 0 0 + 3.0862 13.4089 39.7751 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5570 14.2391 38.9625 N 0 0 0 0 0 1 0 0 0 0 0 0 + 2.0565 13.6928 37.5135 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.6950 14.6807 36.4477 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.0653 15.2502 35.5001 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.6614 14.8898 35.0011 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.7350 13.0938 37.3160 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2992 12.2358 38.0414 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1779 12.2853 39.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1282 11.4129 39.4552 N 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44.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3532 12.3979 43.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1288 12.3308 42.6363 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6157 13.3529 41.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4228 14.4987 42.2774 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3763 13.0024 40.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4436 11.6402 40.1918 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8232 11.2081 39.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8273 9.7259 38.8309 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.8416 9.1095 38.0296 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0290 8.0384 37.4193 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.3507 8.6475 37.2803 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0584 9.5694 38.4014 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4434 12.1561 38.0716 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6307 13.4829 38.2695 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9881 13.9210 39.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0518 15.2978 39.7007 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0708 16.3224 38.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6995 16.2445 37.5038 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7684 17.2401 36.5130 N 0 0 0 0 0 0 0 0 0 0 0 0 + 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38.9020 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3274 14.8278 38.0825 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.7171 13.6906 38.0624 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.3088 15.1120 41.1966 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6220 14.7466 42.4865 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0344 13.4917 42.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4856 12.9878 43.8413 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5003 13.4789 45.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8776 14.4584 45.4876 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6433 14.7809 46.7808 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3582 14.2714 47.6675 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.2662 13.4249 47.3953 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2386 12.9877 46.1603 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 2 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 6 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 8 2 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 15 1 0 0 0 0 + 17 25 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 19 23 2 0 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37.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1879 13.1099 37.0567 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.8935 14.5664 37.0854 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8445 15.2940 40.0306 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0622 15.2949 41.3558 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4881 14.1957 41.8242 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5289 14.0667 43.1865 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2384 14.9268 44.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7287 16.0882 44.0616 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2979 16.8853 45.0470 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3593 16.3663 46.3775 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8592 15.2988 46.6008 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3090 14.6558 45.5231 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 12 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 11 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 1 0 0 0 0 + 12 11 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 15 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 18 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 2 1 0 0 0 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38.5124 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.9325 15.1960 39.2702 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5682 13.9985 38.8977 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2934 13.1654 39.8125 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4994 13.3486 41.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0360 14.1628 41.8125 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4011 12.3897 41.6959 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.3426 11.7857 40.8962 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.5073 11.1682 41.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6885 11.0197 40.4782 C 0 0 0 0 0 3 0 0 0 0 0 0 + 8.5791 11.4847 39.9693 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.7233 11.2381 39.1213 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.4693 10.8477 42.5929 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.6058 11.2467 43.4200 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5612 12.2205 42.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8987 12.8720 43.8834 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0240 12.6195 45.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2137 13.4330 46.0851 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2672 13.4807 47.4766 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2260 12.6255 47.9227 C 0 0 0 0 0 3 0 0 0 0 0 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44.6515 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9391 9.6559 38.0006 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.5288 8.9658 38.1478 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.3704 9.5907 38.7476 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7582 8.2362 37.2603 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3288 7.0939 37.5634 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4924 6.8605 36.1158 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4054 7.9535 36.3506 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7871 10.3620 36.7674 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 32 1 0 0 0 0 + 3 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 7 8 2 0 0 0 0 + 9 7 1 6 0 0 0 + 9 16 1 0 0 0 0 + 9 17 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 15 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 1 0 0 0 + 18 19 1 0 0 0 0 + 19 24 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 32 1 6 0 0 0 + 25 26 1 0 0 0 0 + 25 27 1 0 0 0 0 + 26 28 1 6 0 0 0 + 26 27 1 0 0 0 0 + 28 29 1 0 0 0 0 + 30 31 1 0 0 0 0 + 30 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17.7714 36.6791 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0281 17.4651 37.3856 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6311 15.7671 37.3093 C 0 0 0 0 0 15 0 0 0 0 0 0 + 3.1659 12.7582 44.6345 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9186 11.9088 45.1957 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6829 11.5807 44.1612 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2834 10.2268 44.3447 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1692 10.1959 45.1423 C 0 0 2 0 0 3 0 0 0 0 0 0 + 7.5570 11.0840 44.5499 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.3869 10.0704 44.8158 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.9162 9.1755 45.1043 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 2 1 0 0 0 0 + 5 2 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 9 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 2 0 0 0 0 + 9 32 1 0 0 0 0 + 10 30 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 1 0 0 0 + 12 11 1 0 0 0 0 + 14 15 1 6 0 0 0 + 14 12 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 3 0 0 0 0 + 20 16 1 0 0 0 0 + 21 16 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 14 1 0 0 0 0 + 24 23 1 0 0 0 0 + 26 28 1 0 0 0 0 + 27 25 3 0 0 0 0 + 28 24 1 0 0 0 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43.3315 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0060 13.1187 42.3244 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.6622 13.1773 41.1321 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4072 14.5278 40.8208 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.8003 14.8373 39.5197 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1395 15.2975 38.7420 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.6161 13.8407 38.5266 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.2306 15.4307 41.8515 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3466 15.1294 43.2427 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9118 14.0608 43.4549 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4250 13.7398 44.7985 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2399 14.2424 45.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2187 13.8346 46.8880 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8167 14.5474 48.3623 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9948 15.4122 48.3698 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1727 15.6410 47.5847 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3895 15.2189 46.3508 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 2 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 4 2 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 10 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 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C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 11 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 8 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 14 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 17 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 26 1 0 0 0 0 + 18 2 1 1 0 0 0 + 19 18 1 0 0 0 0 + 20 24 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 21 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 2 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 2 0 0 0 0 + 28 33 1 0 0 0 0 + 29 28 1 0 0 0 0 + 29 30 1 0 0 0 0 + 30 31 2 0 0 0 0 + 31 32 1 0 0 0 0 + 33 32 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 30 30 0 0 1 0 0 0 0 0999 V2000 + 6.5658 13.0863 46.4347 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.4000 12.1363 45.7195 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9971 11.7138 44.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7867 11.7419 44.7322 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4380 10.5430 44.2891 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.7073 9.2019 44.7545 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.2202 8.2886 45.0142 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.4191 8.5502 44.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2510 7.7771 44.7504 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7945 9.1926 43.6746 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.3010 10.2934 43.4548 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4624 10.9287 42.2432 N 0 0 0 0 0 1 0 0 0 0 0 0 + 5.2673 11.9348 42.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8766 12.3611 42.6940 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3573 12.8052 41.5796 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1796 12.2058 40.4575 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3933 12.9601 39.6059 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.3997 12.8197 38.2488 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9772 12.1130 37.5890 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5786 12.7848 37.4879 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8644 14.2052 40.1364 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0719 14.6527 41.2101 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6688 13.9870 41.9764 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6675 14.1952 43.3395 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1774 15.0654 44.0355 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.7453 16.4936 43.3881 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0398 17.3797 43.9631 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8031 17.1801 45.3648 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.0682 16.2202 45.7562 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0492 15.0889 45.3143 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 3 1 0 0 0 0 + 6 8 3 0 0 0 0 + 9 8 1 0 0 0 0 + 10 7 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 5 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 2 0 0 0 0 + 15 23 1 0 0 0 0 + 15 13 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 18 1 6 0 0 0 + 17 21 1 0 0 0 0 + 17 16 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 20 18 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 24 1 0 0 0 0 + 25 24 1 1 0 0 0 + 25 30 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 28 2 0 0 0 0 + 28 29 1 0 0 0 0 + 30 29 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 34 36 0 0 1 0 0 0 0 0999 V2000 + 9.4359 9.5706 42.0015 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.8773 10.0845 40.9425 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3861 11.5564 39.6593 C 0 0 0 0 0 1 0 0 0 0 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40.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7696 14.2548 39.9078 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4492 14.8218 38.7452 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.7668 15.8188 38.1888 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6095 17.0696 37.5453 N 0 0 0 0 0 1 0 0 0 0 0 0 + 6.4096 17.6588 38.1949 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.2540 16.3521 38.2710 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.7864 14.7836 38.3170 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 3 1 1 0 0 0 + 2 1 1 0 0 0 0 + 4 2 1 0 0 0 0 + 4 1 1 0 0 0 0 + 5 2 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 9 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 2 0 0 0 0 + 9 15 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 14 12 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 17 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 22 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 21 2 0 0 0 0 + 26 27 2 0 0 0 0 + 26 25 1 0 0 0 0 + 27 19 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 30 1 1 0 0 0 + 29 28 1 0 0 0 0 + 31 30 1 0 0 0 0 + 32 33 1 0 0 0 0 + 33 34 1 0 0 0 0 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15.2928 43.9795 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0051 16.4633 43.5665 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2983 17.3400 44.4045 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2796 17.1577 45.7545 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6384 16.0432 46.1862 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3916 15.3671 45.3792 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 2 1 0 0 0 0 + 5 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 2 0 0 0 0 + 7 8 1 0 0 0 0 + 9 7 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 5 2 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 2 0 0 0 0 + 15 23 1 0 0 0 0 + 15 13 1 1 0 0 0 + 16 15 1 0 0 0 0 + 17 21 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 18 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 30 1 0 0 0 0 + 26 25 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 1 0 0 0 0 + 30 29 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 33 36 0 0 0 0 0 0 0 0999 V2000 + 9.7322 7.3290 45.1815 C 0 0 0 0 0 1 0 0 0 0 0 0 + 9.3951 9.0618 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45.0971 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4996 12.4470 46.4301 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.3198 11.3917 46.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3086 11.1824 48.0558 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8737 10.5249 45.7455 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6141 9.5664 46.1637 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6432 10.7622 44.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0759 9.8638 43.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2601 9.3179 42.7542 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3459 9.5561 43.3029 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8537 8.9624 42.0482 C 0 0 0 0 0 2 0 0 0 0 0 0 + 9.1311 9.6158 42.5336 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.3952 10.2400 43.7144 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8274 13.2217 40.8604 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.9200 11.9519 40.3037 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7615 11.6699 38.9901 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5088 10.2540 38.5556 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9071 9.5954 38.3830 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.6011 9.7613 37.4549 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.2436 12.7115 38.2672 C 0 0 0 0 0 2 0 0 0 0 0 0 + 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37.2797 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5385 13.6837 37.4270 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9498 14.1694 38.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9502 15.5335 38.8400 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9041 16.5630 37.8611 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4986 16.4034 36.5584 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3326 17.3875 35.5548 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5778 18.5145 35.8853 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0562 18.8605 37.0759 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1231 17.8630 38.1149 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9073 11.6112 43.7843 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6603 10.4376 43.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8728 10.1885 42.1059 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2493 9.6729 44.2149 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.9853 8.5410 43.9328 C 0 0 1 0 0 3 0 0 0 0 0 0 + 8.3286 8.8205 43.6609 C 0 0 0 0 0 2 0 0 0 0 0 0 + 9.1565 7.5187 43.8092 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.2929 6.5986 44.5346 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.1275 7.4120 44.9929 C 0 0 1 0 0 3 0 0 0 0 0 0 + 7.3274 7.9927 46.1888 O 0 0 0 0 0 1 0 0 0 0 0 0 + 2 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35.7782 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.6154 15.5037 35.8903 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9665 14.9060 37.0533 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4912 13.7556 44.9712 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6224 13.5727 46.2746 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3932 12.5125 46.3594 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8039 12.1062 47.6153 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 31 1 0 0 0 0 + 6 29 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 10 8 1 1 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 18 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 15 1 0 0 0 0 + 19 12 2 0 0 0 0 + 20 19 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 10 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 27 2 0 0 0 0 + 26 25 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 23 2 0 0 0 0 + 29 30 2 0 0 0 0 + 30 31 1 0 0 0 0 + 31 32 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 35 39 0 0 1 0 0 0 0 0999 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37.2368 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0252 16.1917 37.5708 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3037 16.6143 38.8480 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8699 15.6820 39.7203 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7642 7.3958 41.4376 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9163 6.6829 40.2403 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4397 7.5089 39.2259 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9781 6.9853 38.2515 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 3 1 1 0 0 0 + 5 6 1 0 0 0 0 + 6 27 1 0 0 0 0 + 6 7 1 1 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 8 1 1 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 16 1 0 0 0 0 + 13 14 1 0 0 0 0 + 17 12 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 10 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 26 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 5 1 0 0 0 0 + 29 28 1 0 0 0 0 + 30 29 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 30 30 0 0 1 0 0 0 0 0999 V2000 + 9.4698 10.3015 42.1216 C 0 0 0 0 0 15 0 0 0 0 0 0 + 9.0707 12.1025 41.7402 N 0 0 0 0 0 1 0 0 0 0 0 0 + 8.3483 12.6294 41.7553 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7139 11.4658 41.7406 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8994 13.3846 41.3559 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.7096 14.3153 40.9662 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.9111 13.2423 40.7634 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5395 13.4471 40.5682 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.8432 14.7641 40.3458 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0218 12.9404 41.4381 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.5396 12.1862 42.4492 N 0 0 2 0 0 0 0 0 0 0 0 0 + 4.3820 12.1370 43.7762 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.7508 11.3205 44.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0968 10.3475 44.3447 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8749 10.1269 44.0000 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7339 11.5003 45.7990 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6344 13.1049 43.3864 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9524 14.1405 41.6537 N 0 0 0 0 0 1 0 0 0 0 0 0 + 3.0534 13.1443 40.9428 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.6784 13.9424 39.6329 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3162 14.7446 38.0104 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.8236 15.3421 37.7123 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.2846 15.8323 35.7056 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2265 16.4428 34.2201 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.2101 14.7790 36.2018 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1.7556 14.6230 38.1928 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.9531 15.0665 40.3162 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.7056 15.2919 40.0952 N 0 0 0 0 0 2 0 0 0 0 0 0 + 8.2761 14.6771 41.0201 N 0 0 0 0 0 2 0 0 0 0 0 0 + 10.3933 14.6556 39.9093 C 0 0 0 0 0 15 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 3 1 1 0 0 0 + 6 7 1 6 0 0 0 + 6 5 1 0 0 0 0 + 8 7 1 6 0 0 0 + 8 19 1 0 0 0 0 + 8 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 6 0 0 0 + 11 17 1 1 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 6 0 0 0 + 13 16 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 17 12 1 0 0 0 0 + 19 10 1 0 0 0 0 + 19 18 1 1 0 0 0 + 20 9 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 26 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 25 2 0 0 0 0 + 24 23 1 0 0 0 0 + 26 20 1 0 0 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3 0 0 0 0 0 0 + 2.9428 15.8261 38.9334 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.0994 15.6892 37.8911 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6279 16.4688 36.8508 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3171 16.7630 35.5972 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4650 18.1019 35.0756 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9925 18.9929 35.7706 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3742 18.6060 36.9909 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1797 17.2921 37.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3959 16.7702 38.6503 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 5 1 0 0 0 0 + 8 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 8 1 0 0 0 0 + 12 5 2 0 0 0 0 + 12 2 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 12 1 0 0 0 0 + 15 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 6 0 0 0 + 19 18 1 0 0 0 0 + 20 25 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 18 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 27 30 0 0 0 0 0 0 0 0999 V2000 + 4.8932 9.1572 41.9867 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.9318 10.1484 43.0111 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4270 9.7563 44.1690 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2375 10.7880 44.9106 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7228 11.8850 44.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7462 13.1773 44.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6839 13.5226 45.4672 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7877 14.0074 44.4928 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4843 15.2088 45.2103 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1709 15.1678 44.8585 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4072 13.6278 44.1699 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5030 11.4755 42.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9756 12.1822 41.8081 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9919 13.4477 41.6930 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7647 11.4254 40.7186 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0875 11.9308 39.6348 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5428 12.6502 39.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2880 14.0036 38.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6687 14.0947 37.4877 N 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0 0 1 0 0 0 0 0999 V2000 + 4.5165 10.1638 41.6722 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.7181 10.9453 42.9170 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1965 10.3573 44.0027 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1219 11.2888 44.9158 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6038 12.5073 44.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3048 13.7364 45.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0857 14.7892 44.4945 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3761 13.7768 46.4225 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6236 13.0843 47.3125 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6834 14.5517 48.0630 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3341 15.1019 47.2044 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4027 12.2857 43.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1253 13.2391 42.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7590 14.3555 42.3337 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5246 12.9657 41.1032 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1613 13.7931 40.1826 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1318 15.0775 40.0891 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7993 15.4574 38.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2104 16.3792 38.0966 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7310 16.4901 36.9241 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.8110 17.5862 36.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1856 18.7951 36.4242 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4045 19.7666 35.4531 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0078 19.6173 34.1029 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2936 18.4890 33.7794 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2526 17.4333 34.6613 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.7605 15.4368 36.7593 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1.5425 15.0325 38.0858 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 8 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 11 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 5 2 0 0 0 0 + 13 14 2 0 0 0 0 + 13 12 1 0 0 0 0 + 15 13 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 21 1 1 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 21 2 0 0 0 0 + 27 20 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 18 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 28 31 0 0 0 0 0 0 0 0999 V2000 + 3.3911 14.3548 46.3512 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9313 13.2571 45.4717 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4751 12.1842 45.8938 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6828 11.5138 44.8436 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2700 12.0941 43.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2273 11.5508 42.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8481 12.1749 41.4413 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7155 10.2207 42.1918 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6846 9.4961 40.9345 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2883 8.4745 42.0295 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2106 9.3142 42.9343 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8605 13.2996 44.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3705 14.4179 43.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1365 15.4239 43.9562 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1558 14.4825 42.4754 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2359 15.8374 41.7653 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5667 16.0074 40.9220 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1451 15.5696 39.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0024 16.2926 38.6020 N 0 0 0 0 0 4 0 0 0 0 0 0 + 2.8303 15.5089 37.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5461 15.8715 36.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4354 14.9779 35.2349 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2735 15.5948 33.9839 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.0188 16.9811 33.9653 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1665 17.6642 34.7915 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4920 17.0941 35.9402 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2456 14.1844 37.8517 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4541 14.2857 39.1488 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 12 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 6 1 0 0 0 0 + 8 11 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 2 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 12 1 0 0 0 0 + 15 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 27 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 2 0 0 0 0 + 26 21 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 18 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 27 31 0 0 1 0 0 0 0 0999 V2000 + 1.6726 14.9833 35.1293 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.3769 16.2252 35.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4182 17.2820 35.2113 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7415 18.4929 35.8172 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2165 18.4296 37.0642 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0613 17.2286 37.6803 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0961 17.0208 39.0098 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7195 15.7411 39.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5899 14.7655 40.4091 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5373 13.8179 40.6711 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6456 12.9774 41.7579 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8854 13.5096 42.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8433 14.6988 42.9508 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1784 12.7651 44.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6621 11.5516 44.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8147 10.4872 43.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8392 9.5554 43.5943 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1161 10.4503 42.1658 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3391 11.0680 42.1451 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.8463 10.0885 40.9010 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6957 9.4610 41.3795 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.7857 11.4059 45.5726 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3869 12.4188 46.2035 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0280 13.2189 45.3060 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5609 14.5521 45.6707 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.4099 15.2193 38.1348 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6570 16.1531 37.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 27 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 24 1 0 0 0 0 + 15 22 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 15 1 0 0 0 0 + 18 16 1 0 0 0 0 + 19 20 1 6 0 0 0 + 19 18 1 0 0 0 0 + 21 20 1 6 0 0 0 + 21 19 1 0 0 0 0 + 21 18 1 0 0 0 0 + 22 23 2 0 0 0 0 + 24 25 1 0 0 0 0 + 24 23 1 0 0 0 0 + 26 8 1 0 0 0 0 + 27 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42.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8548 10.2562 42.8430 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9741 10.9334 41.0791 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0874 10.2020 40.2156 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7868 9.2938 39.8736 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0803 8.3973 39.7631 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.4691 7.6136 38.9842 N 0 0 0 0 0 2 0 0 0 0 0 0 + 7.2152 6.6325 39.6295 C 0 0 2 0 0 3 0 0 0 0 0 0 + 7.5413 5.3871 39.4134 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.2250 4.5323 40.4635 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.0490 4.7852 41.9411 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.6546 5.8912 42.0916 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.2324 6.7468 40.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9150 8.0780 40.9507 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1763 8.0395 42.0776 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1055 12.5303 44.1508 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2822 11.5464 45.1194 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 13 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 5 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 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3.4556 15.0068 45.8179 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2864 11.9267 42.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6745 12.5027 40.9443 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.9496 12.3386 40.4860 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4521 13.2252 40.6166 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6526 13.4838 39.2362 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4210 12.8035 38.4688 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1052 11.5285 38.6350 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1.6726 10.6576 39.2869 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1.8291 9.5110 38.9237 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9089 8.0932 39.3527 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3520 7.1209 38.6400 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9168 7.4829 37.4413 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8972 8.7164 37.1118 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1094 9.8148 37.9279 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6213 11.0627 37.7109 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1135 11.8953 36.7348 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 5 2 0 0 0 0 + 3 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 9 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 12 1 0 0 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2.4882 15.1047 46.4418 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8664 11.7633 43.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4668 12.3418 42.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1975 13.3649 42.1976 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6348 11.5719 41.2215 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1701 11.9534 39.8928 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4882 12.5399 39.5136 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2347 14.0270 39.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8645 14.7235 38.2692 N 0 0 0 0 0 4 0 0 0 0 0 0 + 3.1326 15.9274 38.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1341 17.0114 37.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4803 16.8206 36.4487 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5044 17.8391 35.4113 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0802 19.1184 35.6231 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5966 19.1890 36.5814 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6125 18.2873 37.6360 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4593 16.2646 39.5800 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9789 14.9682 40.0580 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 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17.2936 35.7541 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.8175 14.1623 37.6416 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4490 13.8820 38.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5559 12.6788 39.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8299 11.6854 39.6872 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6673 11.1917 40.7635 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0712 12.0231 41.5794 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4716 12.9926 41.1815 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5634 11.5510 42.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5979 12.2071 44.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3208 13.6052 44.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1052 14.3258 43.2137 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2559 14.1198 45.4381 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9324 15.4816 45.7527 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9459 15.1293 47.0647 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3261 13.7676 46.5117 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0459 11.2753 44.9589 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.3794 10.2146 44.4282 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0594 10.3535 43.1822 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4178 9.3576 42.2631 C 0 0 0 0 0 1 0 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3.8760 14.2979 45.4509 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1959 14.2266 46.4490 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5051 15.5074 46.8303 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3622 15.6739 45.5902 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7317 11.6478 43.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4256 12.0388 41.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6799 13.0680 41.3303 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3393 11.1140 40.9345 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8579 11.4499 39.5616 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4428 12.2003 39.5706 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7824 13.2464 38.5828 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.8261 13.2368 37.2941 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8709 14.6163 36.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6185 15.1995 35.6408 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4278 16.5706 35.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3456 17.8834 34.3543 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6086 17.3126 36.6487 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7490 16.7405 37.9173 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7994 15.4058 37.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9309 14.5876 39.0001 N 0 0 0 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17.9091 35.2157 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4552 17.3996 34.0237 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5490 16.0833 34.0094 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5456 15.2071 35.0830 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5447 15.7363 38.7340 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5343 14.7744 39.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7772 15.1717 41.0630 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5805 15.3150 41.6636 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3929 13.8769 42.5222 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6721 14.0190 43.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2689 15.0279 44.2426 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2766 12.9475 44.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9068 11.8618 43.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0080 11.4535 42.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2575 11.7316 41.5981 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0623 10.6590 42.1366 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6910 10.5597 40.8119 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.3891 9.7127 41.3491 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.9280 10.2378 42.7022 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3394 11.2063 45.0016 C 0 0 0 0 0 3 0 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12.2456 46.0270 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7823 12.0647 44.6273 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1567 10.9952 43.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8718 10.4239 44.3644 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9893 10.6568 42.8591 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3379 10.7535 42.5381 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.1083 9.3362 41.1913 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.9170 9.3462 42.3031 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3165 13.2437 44.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1651 13.7768 42.9519 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8589 14.8692 42.7930 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2415 13.0684 41.9694 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5873 13.7744 40.6844 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5084 13.6183 39.8095 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0573 14.9411 39.1051 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1.7033 15.2059 39.2564 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.4784 15.6493 38.0202 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6725 16.1805 37.5936 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8771 17.0945 36.5801 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4420 18.2479 36.8871 C 0 0 0 0 0 3 0 0 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45.4284 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5198 15.1178 46.9102 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.0796 14.0386 46.9936 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3171 10.8843 43.6327 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6776 10.8410 42.3416 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3553 11.8427 41.8481 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0120 12.2445 40.8659 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 12 1 0 0 0 0 + 2 1 1 1 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 11 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 5 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 1 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 16 1 6 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 1 0 0 0 + 20 22 1 0 0 0 0 + 20 21 2 0 0 0 0 + 22 25 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 25 1 0 0 0 0 + 26 19 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 27 1 0 0 0 0 + 28 18 1 0 0 0 0 + 29 28 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 5.3549 10.1373 41.6411 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.2534 10.7871 42.9172 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8384 10.2211 43.8618 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5050 10.9529 44.8747 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8611 12.0756 44.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4797 13.0634 45.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3027 13.6698 45.7556 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4088 13.5792 45.7858 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8327 14.7916 46.2763 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.7598 13.8606 45.7033 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4734 13.2986 45.2170 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7660 11.9932 43.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2998 12.8928 42.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7270 13.7967 42.7332 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1309 12.5414 41.0027 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9055 13.5821 40.1275 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8077 14.3922 39.9474 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8807 15.0234 38.5853 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.7410 14.3187 37.3422 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7945 15.7483 36.7948 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8947 16.4964 37.2226 C 0 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13.1130 37.6733 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.8861 14.3609 37.6891 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0138 14.9926 36.5062 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6415 16.2705 36.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8000 17.3222 35.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2295 18.5604 36.4317 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4109 19.5568 35.5050 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0028 19.3133 34.1370 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4958 18.2338 33.7797 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3907 17.1904 34.6364 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8561 16.3251 38.1952 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4623 15.2110 38.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2813 15.0043 40.2585 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8812 14.7724 40.6061 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7294 13.6661 41.4981 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7624 13.9832 42.7562 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2219 15.0965 43.1924 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1250 13.0632 43.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5744 11.8631 43.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6217 11.0152 42.6399 C 0 0 1 0 0 0 0 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15.2517 41.1042 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4583 15.2731 41.6837 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4007 13.8482 42.3481 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5545 13.8541 43.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1441 14.8051 44.2208 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1850 12.7383 44.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7558 11.6375 43.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7821 11.3199 42.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7161 11.4418 41.4461 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8471 10.6873 41.6408 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0444 10.3227 42.4515 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.9210 9.5452 41.5770 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.7372 8.9969 40.4235 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9255 9.8542 39.6024 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.4600 10.8175 40.3532 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2832 10.9081 44.6911 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0425 11.5320 45.8433 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3682 12.5770 45.5299 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8149 13.4126 46.5896 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 12 1 0 0 0 0 + 3 2 1 0 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45.9266 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7194 14.0513 45.3340 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6311 15.7558 45.9386 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6353 15.2347 46.4611 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5643 12.0791 43.3972 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.9944 12.9237 42.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4315 13.8938 42.8657 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0738 12.6333 41.1460 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5648 13.4153 40.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1453 14.7342 40.1416 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.2951 12.9225 39.9947 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1292 13.0929 38.7723 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4107 13.6533 37.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3805 14.8546 37.1529 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7489 14.8560 35.9955 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.4826 16.0191 35.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3985 15.8011 33.7697 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1891 16.8396 32.9068 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2269 18.1346 33.2924 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4529 18.3330 34.5418 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5625 17.1293 35.3839 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4582 13.5977 35.7877 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6104 12.8802 36.9953 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 6 0 0 0 + 6 8 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 11 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 13 1 1 0 0 0 + 12 5 1 0 0 0 0 + 13 14 2 0 0 0 0 + 15 13 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 16 1 0 0 0 0 + 19 16 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 23 1 6 0 0 0 + 22 21 1 0 0 0 0 + 23 28 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 26 2 0 0 0 0 + 25 24 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 2 0 0 0 0 + 29 22 1 0 0 0 0 + 29 30 1 0 0 0 0 + 30 20 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 5.3429 10.5077 41.4536 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.1827 10.9842 42.8096 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6692 10.2874 43.8118 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2804 10.9428 44.8888 C 0 0 0 0 0 3 0 0 0 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C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9409 19.3115 34.1525 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3248 18.2094 33.8857 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1086 17.2212 34.7713 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1369 15.9726 38.0580 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 6 1 0 0 0 0 + 8 11 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 5 2 0 0 0 0 + 13 14 2 0 0 0 0 + 13 12 1 0 0 0 0 + 15 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 1 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 1 0 0 0 + 21 28 1 0 0 0 0 + 22 23 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 2 0 0 0 0 + 26 27 1 0 0 0 0 + 27 22 1 0 0 0 0 + 28 18 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 29 34 0 0 1 0 0 0 0 0999 V2000 + 1.8783 12.6367 38.4030 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.2265 14.0462 38.2327 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9507 14.7851 37.1737 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7503 15.9833 37.2715 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.7821 17.0805 36.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2169 16.9055 35.1230 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3177 17.9539 34.2082 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9098 19.1694 34.6404 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2923 19.4066 35.9206 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2074 18.3496 36.7493 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2092 16.0421 38.5003 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1076 14.7887 38.9091 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.1896 14.0808 39.7693 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9461 14.5817 41.0883 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7824 13.4851 41.8722 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8491 13.7798 43.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7038 14.9239 43.3993 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2155 12.8633 44.0305 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.5271 11.6195 44.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5429 10.7939 42.9465 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.3272 10.1854 42.5206 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9859 10.5537 42.0149 N 0 0 1 0 0 4 0 0 0 0 0 0 + 5.7182 9.7245 41.1664 C 0 0 1 0 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14.6753 46.0377 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8171 13.4658 45.5455 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4161 12.6594 46.3439 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9407 11.7160 45.5707 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6357 11.9332 44.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8532 10.9795 43.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0774 10.8779 42.3029 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7788 10.1102 43.1944 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1355 10.5069 43.7262 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.9973 9.8121 42.9804 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.7275 9.6169 42.0434 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9876 13.1578 44.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5103 13.8962 43.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6548 14.7232 43.2947 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9908 13.5913 41.9686 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9058 14.4617 40.8394 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7150 14.9279 40.3833 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5287 15.4944 39.1411 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1.4199 15.1212 38.4660 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.7156 15.5915 37.0796 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7626 16.5270 37.2785 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0837 17.6190 36.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4656 17.7782 35.2633 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7940 18.8574 34.3806 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6044 19.7507 34.8028 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1073 19.6810 36.1578 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8386 18.6139 37.0212 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3125 16.2868 38.4406 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 8 1 0 0 0 0 + 12 5 2 0 0 0 0 + 12 2 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 12 1 0 0 0 0 + 15 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 6 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 28 1 0 0 0 0 + 22 27 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 25 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 2 0 0 0 0 + 28 18 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 28 30 0 0 1 0 0 0 0 0999 V2000 + 3.5962 14.4353 45.7783 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.0414 13.1719 45.2348 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4930 12.2949 46.1313 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8930 11.3279 45.3819 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7840 11.5904 43.9715 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2812 10.7549 43.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4939 10.4233 43.2581 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8401 10.5724 41.9012 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3876 10.4552 41.6939 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.2087 9.7028 40.2092 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.6077 9.7162 41.0321 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1898 12.7949 43.8635 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8268 13.6131 42.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5661 14.7587 42.9445 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7904 13.1874 41.6953 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0663 14.2204 40.5672 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1660 15.3316 40.4173 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2802 15.3489 39.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3055 14.8898 38.6074 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.1709 15.2372 36.8399 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6281 16.3324 37.2053 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.9531 17.3381 36.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4281 17.3726 34.9676 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6567 18.5537 34.1706 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3527 19.5517 34.6643 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7355 19.4299 36.0673 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6467 18.3466 36.8442 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1329 16.1544 38.3886 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 5 1 0 0 0 0 + 8 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 8 1 0 0 0 0 + 12 5 2 0 0 0 0 + 12 2 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 12 1 0 0 0 0 + 15 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 1 0 0 0 + 21 28 1 0 0 0 0 + 22 27 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 25 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 2 0 0 0 0 + 28 18 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 36 0 0 1 0 0 0 0 0999 V2000 + 2.3440 17.7266 32.9150 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.7716 16.8279 33.7418 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1524 16.2564 34.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0012 16.3506 34.4396 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.0469 15.4132 35.2271 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.5526 14.6544 36.2513 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.9761 14.7433 36.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7329 13.9046 37.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6175 14.3648 38.1383 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3598 13.5446 38.7954 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3340 13.8737 40.0248 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4910 12.5300 38.5223 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.1700 11.4087 39.3345 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.1372 10.8190 39.7955 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0933 10.8977 40.7048 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3089 11.4201 41.8589 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5370 12.0727 42.1524 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3062 11.3453 42.8120 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.5217 12.1212 43.8401 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.4247 13.5208 44.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5367 14.0705 43.1496 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3372 13.7941 45.5258 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5390 13.1529 46.5983 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3299 14.5954 47.3674 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3548 15.0484 46.0882 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7831 11.0032 44.4618 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.2003 9.9697 43.7710 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0480 10.3276 42.6937 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4336 9.4566 41.6446 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.0163 12.7786 37.4900 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5104 15.2768 35.5103 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 31 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 30 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 30 1 1 0 0 0 + 12 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 1 0 0 0 + 13 15 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 16 1 6 0 0 0 + 18 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16.0552 34.6374 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.8680 16.8613 33.5030 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0942 18.2887 33.6340 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6186 18.7493 34.8237 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7966 17.7595 35.7710 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7567 15.5101 37.6652 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7301 14.4234 38.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6235 14.2501 39.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0824 14.0172 40.1195 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6874 12.8217 40.8633 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8928 12.9253 42.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5601 13.8829 42.4512 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3731 11.9273 42.9775 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.5451 11.8008 44.2960 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.5134 12.5332 45.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7758 12.0325 46.5506 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0885 13.7956 45.3699 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7143 14.5486 44.6445 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6175 15.7369 45.8182 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9230 14.6635 46.5544 C 0 0 0 0 0 2 0 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0 0 0 0 2 0 0 0 0 0 0 + -2.7633 12.4966 35.3906 C 0 0 0 0 0 1 0 0 0 0 0 0 + -2.8624 13.2835 36.1947 C 0 0 1 0 0 3 0 0 0 0 0 0 + -1.3932 13.8230 36.9631 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.4871 12.4656 37.6308 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5368 12.8970 38.0898 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5080 12.0676 38.0525 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1936 12.9860 45.1578 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8608 14.0112 46.0976 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 11 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 7 1 0 0 0 0 + 11 29 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 11 1 0 0 0 0 + 14 12 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 1 0 0 0 + 18 17 1 0 0 0 0 + 19 26 1 1 0 0 0 + 19 18 1 0 0 0 0 + 20 25 1 0 0 0 0 + 20 19 1 1 0 0 0 + 21 22 1 1 0 0 0 + 21 20 1 0 0 0 0 + 21 25 1 0 0 0 0 + 22 24 1 0 0 0 0 + 24 23 1 6 0 0 0 + 24 25 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 17 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 2 1 0 0 0 0 + 29 30 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 32 32 0 0 1 0 0 0 0 0999 V2000 + 2.4361 9.8819 37.6865 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.8270 11.0083 38.2459 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1329 11.7362 37.6934 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9974 12.4303 37.9704 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5243 13.9398 37.9429 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1233 14.6714 36.8378 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6816 15.8906 37.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6199 16.9582 36.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2313 16.7085 34.7651 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1988 17.7149 33.7586 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4805 18.9881 34.1200 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9368 19.2616 35.3997 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0111 18.2454 36.4526 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0346 16.0341 38.2594 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9847 14.8055 38.7215 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.2987 14.3429 40.0308 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3490 14.7139 40.6737 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3264 13.4936 41.7662 N 0 0 0 0 0 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N 0 0 2 0 0 0 0 0 0 0 0 0 + 1.3371 15.1311 38.3010 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 12 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 8 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 5 2 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 2 0 0 0 0 + 15 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 1 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 20 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 21 1 0 0 0 0 + 27 20 1 0 0 0 0 + 27 19 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 18 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 34 0 0 0 0 0 0 0 0999 V2000 + 4.6897 13.3786 38.1957 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7966 14.5386 38.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8779 15.2727 36.9898 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0922 16.3665 37.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8868 17.2984 36.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2665 16.9951 34.8667 C 0 0 0 0 0 2 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41.4357 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.7077 9.1469 41.4818 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8803 11.3191 44.9354 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4247 12.2679 45.7093 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9689 13.1269 44.8103 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2653 14.2494 45.2791 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 12 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 11 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 5 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 18 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 19 2 0 0 0 0 + 18 30 1 0 0 0 0 + 19 28 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 23 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 22 1 0 0 0 0 + 28 29 2 0 0 0 0 + 30 31 1 0 0 0 0 + 30 29 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 30 33 0 0 1 0 0 0 0 0999 V2000 + 1.8728 12.4125 36.7938 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.7326 13.8043 37.4087 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1.7348 15.0777 36.7708 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5721 15.7884 37.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0525 16.9901 36.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6031 18.0820 37.3007 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0083 19.2616 36.6181 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5137 19.3816 35.3705 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8242 18.4170 34.8865 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7360 17.2560 35.5649 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4017 15.2702 38.3045 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6212 14.0967 38.5144 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1.2762 13.2207 39.5093 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.7380 14.2135 41.0273 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6527 13.1679 41.1982 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4762 13.2603 42.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9523 13.9487 43.2690 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4622 12.3475 42.5630 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.8359 11.8202 43.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6907 12.0530 45.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7859 11.2039 45.7050 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4889 13.1975 45.6289 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7826 14.3890 44.9547 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5837 15.6090 46.0350 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1341 15.0124 47.1713 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3706 13.5567 46.9979 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.8124 10.9199 43.1475 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.9698 10.9511 41.8603 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9791 11.7047 41.5255 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1711 12.1441 40.0211 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 1 0 0 0 + 2 12 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 11 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 5 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 1 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 16 1 6 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 21 2 0 0 0 0 + 22 26 1 0 0 0 0 + 23 22 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 19 2 0 0 0 0 + 28 27 1 0 0 0 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42.6925 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4488 11.3171 42.2130 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4268 11.2482 40.7508 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.1974 15.4070 37.6492 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.5069 16.7661 37.2896 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.8287 14.3339 36.3847 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8461 10.5730 37.5633 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8199 9.2369 37.1146 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 1 0 0 0 + 2 30 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 29 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 6 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 21 1 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 15 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 0 0 0 0 + 24 14 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 27 1 6 0 0 0 + 26 8 1 0 0 0 0 + 28 6 1 0 0 0 0 + 28 26 1 0 0 0 0 + 30 29 2 0 0 0 0 +M END +$$$$ + + 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C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9246 10.9775 42.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1531 11.2005 42.3003 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4593 10.4323 42.0441 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9088 9.7957 42.4959 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7233 8.9771 41.5111 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4453 9.7528 41.0949 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0400 11.3298 45.0007 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6280 12.1334 45.9290 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1900 13.0703 45.3172 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8315 14.2979 46.0774 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 12 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 11 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 1 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 18 1 0 0 0 0 + 18 28 1 0 0 0 0 + 19 18 2 0 0 0 0 + 19 26 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 23 1 0 0 0 0 + 22 20 1 0 0 0 0 + 24 23 1 0 0 0 0 + 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45.5346 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2241 13.6120 46.0009 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0798 13.5671 45.6727 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0080 15.1325 46.3594 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2882 14.9399 46.5552 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5873 10.6697 44.8488 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.7617 9.9698 43.8108 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0319 10.6150 42.8961 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0506 9.9693 41.5149 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.0259 13.0649 37.6224 C 0 0 1 0 0 3 0 0 0 0 0 0 + 0.0775 11.9236 37.8845 C 0 0 0 0 0 1 0 0 0 0 0 0 + 0.4146 14.2747 36.5914 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7312 16.5844 34.8267 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.9474 17.7122 34.1458 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8014 18.5964 34.5457 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 1 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 6 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 12 1 6 0 0 0 + 14 15 1 0 0 0 0 + 15 22 1 0 0 0 0 + 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11.0843 39.8976 F 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8693 10.0903 40.3381 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 6 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 8 1 0 0 0 0 + 12 2 1 0 0 0 0 + 12 5 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 28 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 23 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 21 1 0 0 0 0 + 27 19 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 1 0 0 0 0 + 30 29 1 0 0 0 0 + 30 32 1 0 0 0 0 + 30 33 1 0 0 0 0 + 31 30 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 29 31 0 0 1 0 0 0 0 0999 V2000 + 2.5686 14.7524 44.9225 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5157 13.6345 44.8587 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8827 13.1493 46.0295 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5407 12.0813 45.7062 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7415 11.9590 44.3333 C 0 0 0 0 0 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N 0 0 0 0 0 4 0 0 0 0 0 0 + 6.3340 9.5315 43.5948 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.9027 8.6930 42.5238 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.2479 9.3583 41.5116 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0847 11.5140 44.9908 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6391 12.3060 45.8986 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1011 13.3334 45.2707 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7655 14.5235 46.0135 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 12 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 11 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 5 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 6 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 18 1 0 0 0 0 + 18 28 1 0 0 0 0 + 19 18 2 0 0 0 0 + 19 26 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 23 1 0 0 0 0 + 24 25 1 6 0 0 0 + 24 22 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 22 1 0 0 0 0 + 26 27 2 0 0 0 0 + 28 27 1 0 0 0 0 + 28 29 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 28 32 0 0 1 0 0 0 0 0999 V2000 + 4.4026 10.9813 43.5988 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5611 11.6587 44.7648 N 0 0 2 0 0 4 0 0 0 0 0 0 + 4.5782 12.6283 45.1663 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.4507 13.5394 45.9444 O 0 0 0 0 0 1 0 0 0 0 0 0 + 4.9215 12.5417 44.3713 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.3620 11.1311 44.4328 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.2238 10.8108 43.8397 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1602 11.2722 42.8514 N 0 0 0 0 0 4 0 0 0 0 0 0 + 5.8307 9.8889 41.8131 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.0664 12.4087 43.0461 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.7017 13.1496 41.8899 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8196 13.7540 42.2268 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7154 12.7463 40.3161 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9601 13.2228 39.4776 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2393 14.5885 39.9648 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0864 15.5410 38.6677 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.7936 15.7610 37.5622 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1107 16.8651 37.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4114 17.9763 36.3313 C 0 0 0 0 0 3 0 0 0 0 0 0 + 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1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 29 33 0 0 1 0 0 0 0 0999 V2000 + 0.6996 15.2544 35.4350 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.6847 15.4881 36.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3543 14.3426 37.7835 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4580 15.4038 38.7718 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5746 15.0190 40.2231 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8274 14.9894 40.5976 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6371 13.9474 41.7012 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7133 14.2588 42.8985 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4317 15.3840 43.2368 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0955 13.2658 43.8476 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5848 11.9910 43.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7320 11.2233 42.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1609 11.5167 41.4485 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4128 10.0498 42.4946 N 0 0 0 0 0 4 0 0 0 0 0 0 + 5.5900 9.2326 41.4206 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.7223 8.7988 42.1726 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.4021 9.6930 43.3212 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9305 11.5040 44.9316 N 0 0 0 0 0 0 0 0 0 0 0 0 + 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C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7583 14.0829 42.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1236 14.7506 42.8139 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0912 14.3303 40.9119 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8933 15.5136 40.2755 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9179 15.8263 39.6476 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1840 15.1764 38.5826 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1.7804 13.8774 38.6379 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8782 13.8244 37.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1171 12.6513 37.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0173 12.8421 36.5352 C 0 0 0 0 0 3 0 0 0 0 0 0 + -1.8847 11.6872 36.2311 C 0 0 0 0 0 3 0 0 0 0 0 0 + -1.4839 10.3347 36.7429 C 0 0 0 0 0 3 0 0 0 0 0 0 + -0.4767 10.3432 37.5700 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.2715 11.4370 37.8818 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.9933 14.8808 36.8196 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0742 15.5825 37.2438 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.5578 16.7103 36.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0618 16.8494 35.1541 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3626 17.9788 34.3807 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0071 19.0255 34.9572 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4069 18.9414 36.3010 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1781 17.8248 37.1040 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 12 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 11 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 5 2 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 2 0 0 0 0 + 15 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 1 6 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 21 26 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 2 0 0 0 0 + 27 28 1 0 0 0 0 + 27 20 1 0 0 0 0 + 28 29 1 1 0 0 0 + 28 18 1 0 0 0 0 + 29 34 1 0 0 0 0 + 30 29 2 0 0 0 0 + 31 32 2 0 0 0 0 + 31 30 1 0 0 0 0 + 32 33 1 0 0 0 0 + 33 34 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 34 38 0 0 1 0 0 0 0 0999 V2000 + 4.4146 11.1758 40.7952 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.7514 11.3131 42.1668 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2896 10.2949 42.7652 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2056 10.6236 44.0344 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6223 11.7976 44.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5332 12.3250 45.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0165 11.6579 46.3573 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3503 13.6033 45.7184 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4312 14.3219 47.0094 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9405 15.2700 46.6751 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2792 14.4330 45.2955 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3281 12.3193 42.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7006 13.5583 42.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8854 14.1217 43.2032 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0722 13.9349 41.3248 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4955 15.1546 40.6463 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8846 15.2755 39.3713 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7832 14.3801 38.5851 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.5659 12.9734 38.6291 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4892 12.8183 37.8459 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0952 11.4653 37.6126 C 0 0 0 0 0 3 0 0 0 0 0 0 + -0.2917 11.3394 37.0600 C 0 0 0 0 0 2 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9.3104 39.2329 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.2509 10.2040 39.0360 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.6202 11.3539 38.5946 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 12 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 11 1 6 0 0 0 + 10 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 8 1 0 0 0 0 + 12 2 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 12 1 0 0 0 0 + 15 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 1 0 0 0 + 19 18 1 0 0 0 0 + 20 28 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 27 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 24 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 27 2 0 0 0 0 + 28 29 1 0 0 0 0 + 29 30 1 0 0 0 0 + 29 18 1 0 0 0 0 + 30 31 1 0 0 0 0 + 31 32 2 0 0 0 0 + 32 33 1 0 0 0 0 + 34 33 2 0 0 0 0 + 35 30 2 0 0 0 0 + 35 34 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 32 35 0 0 1 0 0 0 0 0999 V2000 + 5.9902 10.1151 42.1587 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.8444 10.2556 41.7239 N 0 0 0 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14.4422 34.5408 C 0 0 0 0 0 2 0 0 0 0 0 0 + -1.0086 13.5237 35.3268 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.3374 13.2191 35.8888 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4457 13.2101 37.1728 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9784 13.6723 38.2868 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1310 13.2607 38.6453 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1199 9.5766 40.6358 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7023 10.4581 40.2905 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2952 10.0609 39.0735 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5201 9.2770 38.9120 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7097 9.3232 39.8317 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 10 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 8 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 13 11 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 1 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 6 0 0 0 + 18 17 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 19 1 0 0 0 0 + 25 18 1 0 0 0 0 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C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7093 11.9822 44.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2266 12.9064 45.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2675 12.6191 46.9442 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7649 14.0674 45.3194 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7524 14.7407 44.2265 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3318 15.9783 44.8987 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3698 15.1526 46.1552 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6509 11.6888 43.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1415 12.2239 42.6901 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7890 13.2529 43.0071 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6145 11.8865 41.4690 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1246 11.8874 40.4047 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1762 12.7006 40.0956 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8570 13.9565 39.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7259 14.9941 39.4713 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3017 15.7687 38.5803 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.6076 17.1169 38.3077 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2198 17.7289 37.2356 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5064 17.1111 36.1990 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1848 15.9101 36.4655 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4889 15.2770 37.6982 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1866 14.0314 38.1120 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 6 1 0 0 0 0 + 8 11 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 5 2 0 0 0 0 + 13 14 2 0 0 0 0 + 13 12 1 0 0 0 0 + 15 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 17 1 0 0 0 0 + 20 21 1 6 0 0 0 + 20 19 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 24 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 20 1 0 0 0 0 + 26 18 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 34 38 0 0 1 0 0 0 0 0999 V2000 + 4.8459 10.5871 40.2116 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.4399 10.3167 41.6012 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0728 9.3623 41.8196 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.8348 9.1074 43.1733 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4606 10.2655 43.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5082 10.4995 45.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3009 9.8792 45.6582 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2224 11.6338 45.7520 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2382 12.0796 47.1598 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5138 12.8592 47.2346 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7687 12.2970 45.6425 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0353 10.9994 42.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4264 12.2269 42.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9633 12.9499 43.4542 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4008 12.7994 41.6381 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9428 14.2303 41.3787 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8573 14.7583 40.3386 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0819 14.1605 39.1335 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.0024 12.6623 38.8198 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9340 12.7493 38.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3519 11.6798 37.3696 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.0728 11.9221 36.7367 C 0 0 0 0 0 2 0 0 0 0 0 0 + -0.9253 11.1498 36.2857 C 0 0 0 0 0 2 0 0 0 0 0 0 + -0.4752 10.0421 36.6198 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.6435 9.4190 37.2472 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.3842 10.3786 37.8323 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0341 13.9851 37.4061 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6204 14.8487 38.2103 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.9941 16.1809 37.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5713 16.5380 36.5574 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9041 17.8386 36.1850 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3774 18.7211 36.9895 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5526 18.4306 38.2423 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3663 17.1533 38.5595 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 12 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 8 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 5 2 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 2 0 0 0 0 + 15 13 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 6 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 26 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 27 20 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 1 6 0 0 0 + 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0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 22 1 0 0 0 0 + 7 5 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 20 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 1 0 0 0 + 14 13 1 0 0 0 0 + 14 19 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 9 1 0 0 0 0 + 22 31 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 27 2 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 30 1 0 0 0 0 + 28 29 1 0 0 0 0 + 31 30 2 0 0 0 0 + 31 3 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 32 36 0 0 1 0 0 0 0 0999 V2000 + 3.6667 12.3963 48.4117 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7472 12.3831 47.0098 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0823 12.2326 46.6030 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1062 12.7867 45.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9323 14.1578 44.8753 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8260 14.5926 43.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6494 15.6947 43.4910 O 0 0 0 0 0 0 0 0 0 0 0 0 + 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0 0 0 0 0 3 0 0 0 0 0 0 + 3.7778 14.1133 45.9658 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0662 13.7705 44.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8600 14.6713 43.5880 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2525 14.5039 42.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4124 15.1626 41.3293 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4185 13.0772 41.7662 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.4644 12.5193 40.1662 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2166 11.9770 39.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7289 10.8470 39.8598 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.2132 10.5836 39.3116 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.8080 11.3329 38.3846 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.3828 12.7397 38.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8646 13.9690 37.8289 C 0 0 1 0 0 3 0 0 0 0 0 0 + -0.5498 13.6725 37.2167 C 0 0 0 0 0 3 0 0 0 0 0 0 + -0.9175 14.3988 36.4855 C 0 0 0 0 0 3 0 0 0 0 0 0 + -0.2067 15.3710 36.2284 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.9981 16.0093 36.9282 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.1588 15.2285 38.0707 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5193 12.8956 39.2662 C 0 0 0 0 0 3 0 0 0 0 0 0 + 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41.9217 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.9041 10.1024 43.1501 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.6881 9.9994 43.9876 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.6937 9.7448 45.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0975 10.4644 46.3340 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.2647 10.4428 47.5269 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.0076 9.1148 47.5950 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.5086 8.1593 46.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0454 6.7974 46.6872 N 0 0 0 0 0 1 0 0 0 0 0 0 + 7.3325 8.6662 45.7785 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.1032 10.5515 43.2336 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9312 13.0093 40.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3524 11.9423 39.8937 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3094 12.3756 39.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1378 11.5988 38.6001 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3815 10.4428 38.9152 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.0739 13.8982 39.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8219 14.1080 38.5403 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9466 15.1208 38.0469 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.9768 14.8413 39.9286 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8649 14.4625 40.8204 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 3 2 1 1 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 5 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 21 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 1 0 0 0 + 14 20 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 2 0 0 0 0 + 20 18 1 0 0 0 0 + 21 13 1 0 0 0 0 + 22 31 2 0 0 0 0 + 22 7 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 27 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 24 1 0 0 0 0 + 27 30 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 28 1 0 0 0 0 + 30 31 1 0 0 0 0 + 31 3 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 23 25 0 0 1 0 0 0 0 0999 V2000 + 2.0961 12.5836 37.8819 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.7914 11.5419 38.4145 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4344 11.8545 39.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3821 13.0838 40.1779 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7876 13.2865 41.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6462 14.4618 42.1668 C 0 0 0 0 0 0 0 0 0 0 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40.0284 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.6620 15.1552 40.6334 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.6075 12.0048 43.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9716 10.9623 42.6836 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.6243 10.0995 43.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5454 9.2664 42.9741 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8154 9.3583 41.8046 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.5407 10.1930 44.6979 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2228 9.2770 45.3158 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0192 9.5141 46.6259 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.9991 11.2243 45.3712 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6088 12.1702 44.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 19 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 11 18 1 0 0 0 0 + 12 13 1 6 0 0 0 + 12 16 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 17 1 0 0 0 0 + 13 16 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 15 1 1 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 9 1 0 0 0 0 + 19 28 1 0 0 0 0 + 20 19 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 24 2 0 0 0 0 + 22 21 1 0 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7.5403 44.3248 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2313 6.7735 45.4479 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.7192 7.3730 46.3572 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.5664 8.8080 46.2545 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.7806 9.2953 44.8563 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0221 10.1376 44.4584 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9641 12.7651 41.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9645 11.9219 40.6484 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1419 12.2660 39.7741 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6401 11.4040 38.8394 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6022 10.3528 38.5569 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 25 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 23 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 12 1 1 0 0 0 + 11 9 1 0 0 0 0 + 13 12 1 6 0 0 0 + 13 22 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 21 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 11 1 0 0 0 0 + 24 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46.1668 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.4146 10.4875 45.5986 C 0 0 2 0 0 3 0 0 0 0 0 0 + 7.4051 11.6773 46.1644 O 0 0 0 0 0 1 0 0 0 0 0 0 + 9.7900 11.5718 45.6603 C 0 0 0 0 0 15 0 0 0 0 0 0 + 6.4203 10.0532 44.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2098 10.7022 44.4494 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4766 12.7759 41.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4024 11.5594 40.5840 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1113 11.7208 39.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6784 10.6987 38.6652 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7086 9.4849 39.0808 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 6 0 0 0 + 3 27 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 25 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 9 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 24 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 23 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 21 1 1 0 0 0 + 20 19 1 0 0 0 0 + 23 20 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 11 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43.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8744 16.0948 43.8899 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.6823 14.0443 42.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4476 14.7802 41.1696 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2108 14.1256 40.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1159 14.7175 38.8104 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9759 16.1075 39.0187 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.2885 12.6651 39.9388 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9594 12.0782 38.7684 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7775 10.6899 38.8070 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5443 11.9930 40.9971 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7244 12.5987 42.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6424 9.3359 41.9577 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.9482 9.0403 41.5442 N 0 0 0 0 0 2 0 0 0 0 0 0 + 7.7672 8.8752 42.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0095 8.3104 42.4155 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 6 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 5 1 0 0 0 0 + 8 9 1 6 0 0 0 + 8 7 1 0 0 0 0 + 10 9 1 6 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 11 1 0 0 0 0 + 14 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43.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7087 13.9740 44.7412 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2653 15.2793 43.0623 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3796 15.4158 41.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8933 16.6957 41.0768 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9000 14.4270 40.8534 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7895 14.4862 39.4508 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8525 13.4723 38.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3526 13.4631 37.6172 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7481 14.4491 36.9547 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.5839 12.2077 39.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7770 11.2314 38.8912 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8021 10.1141 39.3781 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.1077 12.0936 40.4413 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5240 13.1635 41.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2739 9.9812 42.0326 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.2378 9.2114 42.2453 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.5241 9.0985 43.5558 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.9080 7.9732 44.0231 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 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O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8354 9.5089 38.7833 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.4065 12.9553 39.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7119 12.9566 37.9449 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8005 14.0706 37.3705 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.1587 14.0824 39.6510 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5626 13.9300 40.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 6 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 9 1 1 0 0 0 + 8 6 1 0 0 0 0 + 10 9 1 6 0 0 0 + 10 21 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 20 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 18 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 8 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 24 1 0 0 0 0 + 27 24 2 0 0 0 0 + 27 30 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 28 1 0 0 0 0 + 30 31 2 0 0 0 0 + 31 22 1 0 0 0 0 + 31 4 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 30 33 0 0 1 0 0 0 0 0999 V2000 + 6.9932 8.6946 40.1447 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1862 9.5041 40.6876 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2961 9.6930 41.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9207 8.8368 42.4702 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6882 8.6910 43.8369 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.7674 7.4922 44.5297 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.7319 7.4017 45.8524 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.4397 8.4917 46.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5384 8.0486 47.6605 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.3857 9.7124 45.9693 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.2264 9.6591 44.5971 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.5947 10.6639 44.0969 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5704 10.5535 42.8305 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.8633 11.1676 42.8776 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9401 12.5581 42.7274 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.7200 13.5973 43.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7653 13.3607 44.9429 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5781 14.7277 43.4171 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7270 14.9816 42.0593 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.0131 16.3645 41.5221 C 0 0 0 0 0 1 0 0 0 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44.1717 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.7554 10.4444 44.9745 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3784 10.9997 46.3424 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.3307 10.2057 47.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4178 10.3604 48.6567 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.6263 8.8073 46.7285 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.2895 8.6875 45.5767 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.3263 9.5158 44.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9599 9.4527 43.4477 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6360 10.2247 42.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8117 9.8173 41.0751 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7080 8.9916 40.8241 C 0 0 0 0 0 3 0 0 0 0 0 0 + 8.1174 8.6760 39.5466 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.0040 12.9527 41.1562 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.1996 11.8048 40.1750 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2100 11.6728 39.2727 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.1525 10.5377 38.5718 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4539 9.8463 38.5152 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.5832 12.8037 38.9916 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.5460 12.5145 38.1515 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9987 13.5632 37.7163 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.7886 14.1060 39.7063 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5564 14.1753 40.7962 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 6 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 9 1 6 0 0 0 + 8 6 1 0 0 0 0 + 10 9 1 1 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 16 14 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 12 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 10 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 25 1 6 0 0 0 + 24 8 1 0 0 0 0 + 26 27 1 6 0 0 0 + 26 25 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 30 1 1 0 0 0 + 29 26 1 0 0 0 0 + 29 32 1 0 0 0 0 + 31 30 1 0 0 0 0 + 32 33 2 0 0 0 0 + 33 24 1 0 0 0 0 + 33 4 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 33 36 0 0 1 0 0 0 0 0999 V2000 + 2.8529 17.7272 43.5296 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.8598 16.3699 43.3729 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4725 15.6796 42.4553 C 0 0 0 0 0 3 0 0 0 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43.4052 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.2909 13.8566 44.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7566 14.1329 45.4938 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2814 14.6213 43.8447 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0515 14.6877 42.4726 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.6608 15.9640 41.8357 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4809 13.7029 41.6773 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0221 13.6350 40.3125 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9704 12.4341 39.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0610 12.1494 38.6122 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8698 13.2913 37.8888 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.6460 11.3337 40.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2271 10.0781 39.5432 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3991 9.2881 39.7544 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4961 11.6389 41.1828 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2696 12.7135 42.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 2 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 8 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 5 2 0 0 0 0 + 13 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38.6724 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8123 12.3361 40.8143 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1278 12.8020 42.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 13 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 7 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 1 0 0 0 + 16 5 1 0 0 0 0 + 18 17 1 6 0 0 0 + 18 19 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 20 2 0 0 0 0 + 22 23 1 0 0 0 0 + 22 21 2 0 0 0 0 + 24 22 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 25 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 26 1 0 0 0 0 + 29 26 2 0 0 0 0 + 29 32 1 0 0 0 0 + 30 31 1 0 0 0 0 + 30 29 1 0 0 0 0 + 32 33 2 0 0 0 0 + 33 24 1 0 0 0 0 + 33 18 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 32 35 0 0 1 0 0 0 0 0999 V2000 + 4.7772 17.1993 40.4504 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4961 16.6940 40.0144 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4911 15.5066 40.7133 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.5654 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40.3699 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7246 7.6440 39.2118 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.5236 6.2172 38.4390 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.0486 9.0224 41.4461 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.4363 9.5968 42.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4586 10.5703 42.6071 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8687 11.0391 43.7563 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.5743 11.7565 43.5159 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6777 12.9213 42.7505 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.0570 14.0201 43.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2077 13.8492 44.8113 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4846 15.2544 43.1366 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3564 15.4749 41.8709 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7404 16.9044 41.3971 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9911 17.0114 41.3286 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7227 14.5669 41.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4306 14.9103 39.7472 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9838 13.8521 38.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8564 14.2090 37.4888 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3326 15.3381 37.2629 C 0 0 0 0 0 1 0 0 0 0 0 0 + 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46.3415 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.9066 11.6953 47.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6019 12.3493 48.5687 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2676 12.0340 49.4747 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.9569 10.8729 46.8143 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.2796 10.6699 45.5243 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.5467 10.6990 44.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6979 10.4606 43.1660 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6787 10.5339 42.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5323 9.9438 41.1831 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.6014 9.3552 40.6964 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.7399 9.9252 39.4976 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.8699 8.2055 40.1310 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4111 13.3366 40.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3489 12.0625 39.8354 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9782 12.1282 38.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8117 11.0352 37.9094 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6023 9.9029 38.2296 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.6783 13.3529 38.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0712 13.2627 36.9522 O 0 0 0 0 0 0 0 0 0 0 0 0 + 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40.2860 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9523 13.2102 39.4549 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4660 13.4690 38.2476 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3292 14.6802 37.9900 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.2607 11.8853 39.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6562 11.0634 38.7716 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4818 9.8448 38.9703 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8806 11.5867 40.6529 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9504 12.5979 41.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 1 1 0 0 0 + 5 10 1 1 0 0 0 + 6 12 1 1 0 0 0 + 6 9 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 5 1 0 0 0 0 + 10 1 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 6 0 0 0 + 15 4 1 0 0 0 0 + 17 16 1 1 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 18 1 0 0 0 0 + 21 22 1 6 0 0 0 + 21 20 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 22 1 0 0 0 0 + 25 34 1 0 0 0 0 + 25 21 1 0 0 0 0 + 26 25 2 0 0 0 0 + 27 30 2 0 0 0 0 + 27 26 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 28 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42.4251 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.7139 11.1314 42.9795 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0110 10.3777 42.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6219 10.1668 41.6938 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.5560 9.2233 41.5092 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.8062 8.7508 40.1479 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.1587 7.3795 39.9745 C 0 0 1 0 0 3 0 0 0 0 0 0 + 7.9485 7.0848 38.9326 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5001 7.8824 37.8121 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.6094 6.6539 41.0730 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.3720 7.1591 42.2795 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.9353 8.5051 42.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6658 8.8707 43.8192 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6066 9.7527 43.9972 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1752 9.9115 45.2549 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.8821 9.5085 46.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6063 8.7456 46.8282 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6823 10.6139 47.1975 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5830 12.9803 41.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0353 12.1366 40.0876 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7383 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43.9735 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2290 5.1247 42.6913 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.7503 5.3555 44.0513 O 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4551 13.5678 42.8057 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.5538 13.6077 42.0152 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.5316 14.4507 41.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5484 14.4157 41.3197 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3112 12.7309 41.0106 C 0 0 0 0 0 15 0 0 0 0 0 0 + 5.7410 15.3556 42.7036 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.1035 16.3289 42.9276 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8078 16.9687 44.6007 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.7366 15.2274 43.5987 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1692 14.3546 43.7738 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 3 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 6 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 6 0 0 0 + 9 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 13 1 0 0 0 0 + 16 11 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 9 1 0 0 0 0 + 18 17 1 0 0 0 0 + 18 10 1 1 0 0 0 + 19 18 1 0 0 0 0 + 19 17 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 23 1 0 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44.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0745 12.5667 45.5114 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7637 12.1865 43.1855 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.6581 10.7978 43.7634 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0878 10.2097 43.9034 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.6651 9.8849 42.6055 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.6323 8.9284 42.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7509 8.1538 41.4095 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.9991 6.7059 41.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0400 5.7962 40.6849 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4907 6.2774 39.4847 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.6726 6.3396 42.7799 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.6987 7.3006 43.7879 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.1074 8.5756 43.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7375 9.0731 45.0836 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7521 9.8974 45.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2720 10.1281 46.3130 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.8836 10.5842 46.9994 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8844 10.9888 47.8899 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5713 12.6371 41.8495 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2663 11.7650 40.6427 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1320 12.2618 39.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7768 11.5332 38.2807 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3106 10.2473 38.7910 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.1023 13.6911 39.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9211 14.1757 38.0671 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7239 15.6455 38.0764 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.3576 14.5041 40.4178 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6620 14.0039 41.6579 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 8 1 1 0 0 0 + 7 5 1 0 0 0 0 + 9 8 1 1 0 0 0 + 9 20 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 18 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 16 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 20 19 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 24 7 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 25 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 26 1 0 0 0 0 + 29 26 2 0 0 0 0 + 29 32 1 0 0 0 0 + 30 31 1 0 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42.8129 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 8 1 6 0 0 0 + 7 5 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 20 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 3 0 0 0 + 12 23 1 0 0 0 0 + 14 13 1 0 0 0 0 + 16 13 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 11 2 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 20 19 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 25 2 0 0 0 0 + 25 26 1 0 0 0 0 + 28 37 1 0 0 0 0 + 28 7 1 0 0 0 0 + 29 28 2 0 0 0 0 + 30 33 2 0 0 0 0 + 30 29 1 0 0 0 0 + 31 30 1 0 0 0 0 + 32 31 1 0 0 0 0 + 33 36 1 0 0 0 0 + 34 35 1 0 0 0 0 + 34 33 1 0 0 0 0 + 36 37 2 0 0 0 0 + 37 3 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 35 38 0 0 1 0 0 0 0 0999 V2000 + 2.4288 16.4467 45.7831 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9591 15.6601 45.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3116 15.1770 44.1967 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7360 13.8019 43.8781 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2292 13.1151 44.8520 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8493 12.1947 44.7049 C 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42.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3341 11.8182 40.6680 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4998 12.3913 39.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0298 11.8668 38.6421 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8907 10.8200 38.1534 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.1568 13.6451 40.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3492 14.2864 39.3756 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2236 15.6406 39.5631 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.2437 14.1803 41.5794 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7450 13.3992 42.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 3 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 9 1 6 0 0 0 + 8 6 1 0 0 0 0 + 10 9 1 6 0 0 0 + 10 11 1 0 0 0 0 + 12 11 1 1 0 0 0 + 12 13 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 1 6 0 0 0 + 15 16 1 0 0 0 0 + 17 18 1 1 0 0 0 + 17 14 1 0 0 0 0 + 19 17 1 0 0 0 0 + 20 19 1 6 0 0 0 + 20 12 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 22 10 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 35 1 0 0 0 0 + 26 8 1 0 0 0 0 + 27 26 2 0 0 0 0 + 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43.9280 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.7746 9.9258 44.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5822 10.1497 45.8445 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.7390 9.0301 46.5571 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.8555 8.4441 47.4732 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9150 6.6328 47.5651 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.1966 7.7600 45.8922 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.2726 7.8610 44.5813 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.3219 9.0548 43.8802 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.7023 9.0896 42.5655 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2623 9.9692 41.8667 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3210 9.7918 40.4261 N 0 0 0 0 0 2 0 0 0 0 0 0 + 7.1044 8.8342 39.9061 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.4493 8.1507 40.2223 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.8389 6.9307 40.3630 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3412 6.2004 41.3060 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8548 13.1364 41.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8656 12.1083 40.1529 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8046 12.1161 39.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3765 11.0932 38.5782 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3293 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OpenBabel12012218223D + + 30 33 0 0 1 0 0 0 0 0999 V2000 + 5.4195 16.8496 41.6472 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.0796 16.4396 41.7710 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8475 15.0025 42.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8598 14.7479 43.6165 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8162 13.5098 44.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8713 13.2274 45.3939 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7361 12.4358 43.2422 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.6707 11.0968 43.8637 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0650 10.5086 43.9511 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5047 10.2358 45.0120 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.3687 9.2706 45.0460 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8139 8.5242 43.9892 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2057 7.1044 43.9273 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.9408 6.6205 42.9707 C 0 0 0 0 0 3 0 0 0 0 0 0 + 8.3077 7.4969 41.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5711 7.4965 41.2932 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7637 8.3049 40.2963 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.8024 8.7902 42.0005 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.8483 9.1410 42.9398 C 0 0 0 0 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38.9249 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1174 11.1748 37.7860 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.8326 10.5944 36.5269 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.3053 10.5476 35.5650 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7141 10.9246 34.8634 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8622 11.1352 33.9596 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4186 11.4723 34.7221 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8325 12.9745 42.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6532 13.0727 40.7172 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0997 14.0653 40.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4478 13.9574 38.9402 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7471 12.9374 38.3426 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.9110 15.1812 41.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3765 16.2242 40.2783 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8058 17.3250 41.1161 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.0209 15.0846 42.4418 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5112 13.9736 43.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 8 1 1 0 0 0 + 7 5 1 0 0 0 0 + 9 8 1 6 0 0 0 + 9 10 1 0 0 0 0 + 11 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C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1252 6.5254 35.9205 C 0 0 0 0 0 1 0 0 0 0 0 0 + 8.1062 7.0558 37.2099 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5953 13.5555 40.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1841 12.3827 39.6690 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2632 12.5425 38.8079 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6492 11.5958 38.1874 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5506 10.3777 38.1387 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.0296 13.9173 38.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8988 13.9247 37.7374 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3035 15.1709 36.9707 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.6311 15.0539 39.1771 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3178 14.8984 40.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 2 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 9 1 6 0 0 0 + 8 6 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 14 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 12 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 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35.1756 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2529 19.2674 33.9576 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.0236 18.0448 33.8597 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2192 17.2977 35.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7186 15.8179 35.1290 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.1638 14.9725 34.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8078 15.0522 34.2789 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.9226 13.6532 34.2243 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.4027 15.3406 32.8417 O 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7500 13.7783 42.3253 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0244 13.0804 43.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 6 0 0 0 + 5 4 1 0 0 0 0 + 7 29 1 0 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 28 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 6 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 1 1 0 0 0 + 15 17 1 6 0 0 0 + 15 16 1 0 0 0 0 + 16 12 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 17 2 0 0 0 0 + 23 24 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11.3356 45.0786 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8738 11.0612 43.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2944 9.7873 43.2909 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3771 12.0063 42.8883 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0631 11.8411 41.5628 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6185 13.1873 41.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1596 13.6805 39.7232 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2912 15.2629 39.7053 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8657 15.8415 38.4571 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.7446 15.6441 37.6977 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1363 16.2820 36.5349 N 0 0 2 0 0 0 0 0 0 0 0 0 + 3.0207 17.1732 36.8614 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.6378 16.7616 37.9179 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0444 18.3076 35.9471 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6554 19.4591 35.8989 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8851 20.1837 34.5826 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0572 19.7480 33.5693 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2358 18.6885 33.7372 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3483 17.9241 34.8727 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7410 16.5599 35.0752 C 0 0 0 0 0 2 0 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5.1268 10.7989 42.7839 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.6257 9.8223 41.7975 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.6911 12.0017 42.2881 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5264 12.3599 41.0250 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0015 13.5949 41.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9929 14.5509 40.1578 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0263 14.7978 39.4411 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5718 15.5755 38.4788 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1.5082 15.2372 37.8760 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.5941 15.8666 36.7749 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7193 16.8981 36.9361 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7671 18.0533 36.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2273 19.0903 36.5352 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2768 20.1333 35.5774 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9606 20.2295 34.4106 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5327 19.2181 33.9616 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2575 18.0217 34.7552 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2179 16.6844 38.0270 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6507 13.7995 42.3136 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2218 12.9699 43.0876 C 0 0 0 0 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41.0757 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6970 13.7186 41.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7120 14.5559 39.9694 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4002 14.8418 39.6354 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4560 15.4057 38.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6800 14.7809 37.4114 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.7549 15.5620 36.2746 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4064 15.2450 34.9639 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.5750 16.6538 36.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7306 17.7970 35.6575 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3597 17.8687 34.3674 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5933 18.9872 33.5552 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4506 19.8980 33.9320 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7680 19.9770 35.3032 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2751 18.9771 36.2148 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8533 16.5044 37.7952 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3606 14.0831 42.4355 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9839 13.1990 43.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 6 0 0 0 + 6 5 1 0 0 0 0 + 8 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14.4651 40.5442 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0791 14.2366 39.6411 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5318 15.0592 38.6654 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1.3010 14.8440 38.1536 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.5023 15.4741 36.9577 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5051 15.2896 35.9494 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.6228 16.2806 36.9449 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.8588 17.4073 36.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5178 18.5659 36.6202 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8513 19.6413 35.7308 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2790 19.5594 34.3547 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4549 18.6487 34.0333 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1837 17.6291 34.9432 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2431 16.0036 38.0435 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3232 12.3873 41.7698 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5535 12.2319 43.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 6 0 0 0 + 8 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 25 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 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1.4718 14.5856 37.7284 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.5222 15.4036 36.6101 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5448 16.3358 36.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7278 17.4982 35.7812 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1841 17.5126 34.6000 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5244 18.6198 33.6992 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2429 19.6952 34.1204 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6018 19.8243 35.4582 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1426 18.7660 36.3944 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0422 16.1513 37.8674 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4245 14.4764 42.8008 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8112 13.5847 43.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 6 0 0 0 + 5 4 1 0 0 0 0 + 7 24 1 0 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 23 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 1 0 0 0 + 13 12 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 22 1 0 0 0 0 + 16 21 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 19 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 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47.3326 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4428 13.7718 46.0015 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6550 12.7155 45.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0754 11.5117 45.6470 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.3502 10.4554 44.6966 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1368 10.6045 43.3969 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.5628 9.6365 42.3841 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.6734 11.8472 42.9322 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2678 12.1655 41.6656 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0980 13.4926 41.8256 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0692 14.4079 40.6776 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9135 14.9736 40.4561 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4846 15.1662 39.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5389 14.4867 38.3310 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.5836 15.2078 37.2207 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6404 15.0214 36.2495 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.5018 16.2601 37.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7468 17.2561 36.4746 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.3344 18.5328 36.9452 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3291 19.4506 35.7090 C 0 0 0 0 0 2 0 0 0 0 0 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C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.9615 12.8934 35.2937 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8149 12.7813 38.3541 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1800 12.8334 43.4998 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1104 13.2980 44.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 1 0 0 0 + 5 4 1 0 0 0 0 + 7 23 1 0 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 22 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 1 0 0 0 + 13 12 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 21 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 16 2 0 0 0 0 + 21 12 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 2 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 27 0 0 1 0 0 0 0 0999 V2000 + 4.7561 9.5992 42.3657 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.8736 10.6721 43.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0721 10.5266 44.5704 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8092 11.5391 45.5201 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3676 12.6856 45.1418 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.2162 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37.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0382 17.9365 36.3424 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.7827 19.0654 36.7644 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9818 20.1353 35.3786 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7742 19.2540 34.6443 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3453 18.1487 35.2444 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4062 16.4880 38.3448 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0612 12.6916 41.9291 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3830 12.4227 43.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 6 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 21 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 1 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 16 1 0 0 0 0 + 21 12 1 0 0 0 0 + 22 9 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 2 2 0 0 0 0 + 23 7 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 23 26 0 0 1 0 0 0 0 0999 V2000 + 4.1246 13.3326 46.9522 C 0 0 0 0 0 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38.9539 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8978 13.6114 43.7751 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4050 12.6514 44.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 1 0 0 0 + 5 4 1 0 0 0 0 + 7 5 1 0 0 0 0 + 7 23 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 22 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 21 1 0 0 0 0 + 16 20 1 0 0 0 0 + 16 15 1 1 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 12 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 2 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 26 0 0 1 0 0 0 0 0999 V2000 + 3.8202 13.1465 47.1773 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3773 12.9969 45.6284 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.6615 12.6475 46.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1946 12.2819 46.1169 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.3159 12.3701 44.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1832 11.4332 44.4779 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.7663 13.2629 44.1123 N 0 0 0 0 0 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4.6784 16.4590 43.6480 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3876 14.5800 43.3885 C 0 0 0 0 0 15 0 0 0 0 0 0 + 4.1986 16.3129 42.0749 N 0 0 2 0 0 4 0 0 0 0 0 0 + 3.9800 15.5888 42.4404 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3694 15.4958 40.9624 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.1217 14.0239 40.8881 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.0592 13.1844 41.9534 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3058 12.2671 41.7592 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.3509 11.6562 42.4472 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3966 11.4056 40.8370 N 0 0 2 0 0 0 0 0 0 0 0 0 + 3.7768 11.0635 40.5965 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.6448 10.0206 38.7036 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7296 8.5996 39.2196 C 0 0 0 0 0 15 0 0 0 0 0 0 + 3.1984 8.3807 37.7157 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.0452 9.0455 37.3948 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0506 9.3671 38.3836 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2680 12.2720 40.5959 N 0 0 2 0 0 0 0 0 0 0 0 0 + 3.8307 15.9836 39.9532 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3400 16.8992 41.1397 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 23 1 0 0 0 0 + 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34.7095 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5419 19.4294 36.0846 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6255 18.5362 37.0893 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3762 16.0532 38.6843 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0513 12.4794 42.3597 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5327 12.2605 43.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 6 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 6 0 0 0 + 13 12 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 1 0 0 0 + 16 22 1 0 0 0 0 + 17 21 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 22 12 1 0 0 0 0 + 23 9 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 2 2 0 0 0 0 + 24 7 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 3.7714 14.9032 46.1278 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9669 13.5827 45.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3291 12.5648 46.1767 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7286 11.4292 45.5039 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7826 11.3073 44.1603 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.3467 10.1751 43.5048 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3039 12.3707 43.3881 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0329 12.4534 42.0581 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8718 13.8492 41.9982 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9686 14.6281 40.8047 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5922 14.2420 39.7326 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7782 15.1043 38.7917 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1.6765 14.6936 38.2989 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.7242 15.3800 37.1192 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7037 16.3826 37.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9286 17.5330 36.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4273 18.7534 36.8246 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7954 19.7393 35.8825 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3543 19.6182 34.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7781 20.6117 33.6171 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5408 18.5417 34.1832 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3488 17.4510 35.0868 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2702 16.2684 38.3625 N 0 0 0 0 0 2 0 0 0 0 0 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43.2650 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4316 13.7082 43.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3131 14.3848 44.3249 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 3 1 0 0 0 0 + 6 4 1 0 0 0 0 + 6 28 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 1 0 0 0 + 8 27 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 20 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 14 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 11 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 26 1 0 0 0 0 + 25 24 2 0 0 0 0 + 28 27 2 0 0 0 0 + 28 29 1 0 0 0 0 + 29 2 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 27 30 0 0 1 0 0 0 0 0999 V2000 + 2.8087 11.4831 33.7085 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.9404 12.2949 34.7798 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.0897 13.2473 35.3217 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.3646 14.4837 35.6441 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2608 15.4417 34.8484 C 0 0 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C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3424 14.4355 42.0487 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5981 13.5527 42.9969 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1315 13.6946 44.3849 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 1 1 0 0 0 + 4 3 1 0 0 0 0 + 6 24 1 0 0 0 0 + 6 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 23 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 1 0 0 0 + 11 12 1 0 0 0 0 + 13 20 1 1 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 1 0 0 0 + 14 19 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 11 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 2 0 0 0 0 + 25 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 28 32 0 0 1 0 0 0 0 0999 V2000 + 5.8967 9.9008 45.2873 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2884 11.0088 44.8344 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4938 11.8501 45.8895 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9975 12.8271 45.4196 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.3499 13.9184 46.4927 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.0575 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+ + OpenBabel12012218223D + + 27 29 0 0 0 0 0 0 0 0999 V2000 + 2.7910 17.0621 44.5576 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.1746 15.8766 43.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9886 15.4135 44.0296 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2838 14.3150 43.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1605 13.9254 43.8179 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0632 13.8445 42.4337 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2985 12.6933 41.7798 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1215 12.5489 40.8675 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5047 11.4720 40.6144 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.3840 10.4671 42.9096 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6367 9.1767 41.9653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6112 9.2768 40.6140 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3348 8.4628 40.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7655 8.2924 38.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1436 7.6608 38.7305 C 0 0 0 0 0 3 0 0 0 0 0 0 + 8.5956 7.2212 37.6048 C 0 0 0 0 0 3 0 0 0 0 0 0 + 8.0864 7.6866 36.6013 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.9046 8.4006 36.6622 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.2906 8.7539 38.0145 C 0 0 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C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.7128 16.8216 33.5640 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.6085 18.0424 33.1363 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3441 18.4916 34.0146 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5215 17.6532 35.1333 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.7685 14.5650 37.1913 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4562 14.3159 38.3562 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7781 13.1172 39.0734 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9132 15.0820 43.5009 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9587 13.9181 44.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0340 13.5657 45.4022 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 1 1 0 0 0 + 4 3 1 0 0 0 0 + 6 4 1 0 0 0 0 + 6 24 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 23 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 20 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 14 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 11 1 0 0 0 0 + 21 22 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 2 0 0 0 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0 0 0 0 3 0 0 0 0 0 0 + 5.9172 14.7684 40.7356 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.0132 14.5640 41.8219 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1225 14.1498 42.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0160 13.9453 43.8174 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 11 1 0 0 0 0 + 4 3 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 5 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 2 1 0 0 0 0 + 12 13 1 1 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 26 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 1 0 0 0 0 + 22 19 1 0 0 0 0 + 23 18 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 2 0 0 0 0 + 27 15 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 26 29 0 0 1 0 0 0 0 0999 V2000 + 1.5597 12.5991 40.0146 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.1503 13.6650 39.5163 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1355 13.5147 38.5526 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3691 13.8252 37.5020 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2365 14.6951 36.7319 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1.7884 15.4247 35.5210 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.3910 16.3899 34.9631 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.0226 17.2043 33.8967 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.1310 16.9991 33.2553 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.1443 16.1386 33.9851 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.4351 15.2732 35.1080 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5564 14.4519 37.0911 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5901 14.0057 38.2535 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.5634 13.4463 39.1441 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8888 12.9591 39.9247 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2756 13.4666 41.7117 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2477 12.7730 41.7122 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4724 12.2787 42.8543 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.0930 11.2368 43.2474 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6005 11.1825 44.5021 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.3973 9.9763 44.8464 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.8526 11.8733 45.5995 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2322 12.7882 45.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7674 13.5601 46.2511 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1655 12.9528 43.7587 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0236 13.8143 43.1121 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 12 1 0 0 0 0 + 5 4 1 6 0 0 0 + 6 7 1 1 0 0 0 + 6 5 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 6 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 3 1 0 0 0 0 + 13 14 1 6 0 0 0 + 14 15 1 0 0 0 0 + 15 17 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 26 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 1 0 0 0 + 18 25 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 1 0 0 0 + 20 22 1 0 0 0 0 + 23 22 1 0 0 0 0 + 23 24 2 0 0 0 0 + 25 23 1 0 0 0 0 + 26 25 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 5.5735 10.1149 44.3954 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.8516 11.3296 44.2894 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.4343 12.0578 45.5367 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0191 13.2588 45.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7282 14.1467 46.4874 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9049 13.7231 43.9871 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6001 14.9462 43.5419 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6824 14.8982 42.1624 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.8675 15.9225 41.1185 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6093 16.1815 40.2657 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1452 15.7827 38.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1089 16.6026 38.0361 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4724 15.9778 37.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3705 16.6856 35.7244 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.4804 16.0727 34.8278 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.5955 16.8888 33.5176 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1048 18.2917 33.5028 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5282 18.9008 34.5885 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7622 18.1476 35.7222 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9958 14.7770 37.3583 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5572 14.5706 38.5356 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0030 13.2411 39.0550 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7390 13.6122 41.7941 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0482 12.9645 42.9018 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4989 11.6649 43.0604 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 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39.8780 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8389 11.3645 39.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9936 11.1967 38.0993 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5392 9.9996 37.9549 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8734 9.2741 36.5365 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.3898 8.1239 36.5588 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.8059 7.6252 35.4310 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.6908 8.1450 34.3627 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.5656 9.4536 34.4619 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.2406 10.0456 35.6084 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.8035 9.4132 39.1404 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.2859 10.2675 40.0564 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4747 10.1066 41.3530 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.3952 9.4682 41.9665 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.0074 9.5167 41.9660 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4902 14.4685 42.7620 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6859 14.2375 44.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4919 15.0197 45.1358 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 3 2 0 0 0 0 + 2 1 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 3 1 0 0 0 0 + 6 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 25 1 0 0 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3.6214 15.2319 38.0249 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5970 14.5029 39.0826 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.5614 13.7152 39.7952 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4553 12.2736 40.2191 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4163 12.3886 41.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2111 13.3871 42.6194 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2442 12.9319 43.8679 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.9515 13.3888 45.1609 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0313 12.8843 46.3053 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6243 11.6887 46.3866 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8835 11.0389 45.1628 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7203 11.7075 43.9001 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6836 11.2281 42.6832 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 11 1 0 0 0 0 + 4 3 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 5 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 2 1 0 0 0 0 + 12 13 1 1 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 23 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 22 1 0 0 0 0 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28 0 0 1 0 0 0 0 0999 V2000 + 3.9674 9.8316 45.1053 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3307 11.1996 44.7424 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4226 11.8592 45.8908 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2878 13.3296 45.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2337 14.0491 47.4200 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5628 13.7947 44.5950 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3790 13.1809 43.3732 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3341 13.5706 42.0806 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6550 12.7478 41.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1451 12.6605 39.9763 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5133 13.9115 39.5989 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7895 15.0159 38.8012 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.2323 15.8415 38.1359 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9469 16.2517 37.1085 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.6759 17.0858 35.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7702 18.4453 36.0826 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4913 19.2719 35.0206 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3543 18.7876 33.8101 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2360 17.4392 33.6915 C 0 0 0 0 0 3 0 0 0 0 0 0 + 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41.1006 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8696 12.7551 42.3196 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.5770 12.5603 43.2862 N 0 0 0 0 0 1 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 3 1 0 0 0 0 + 6 4 1 0 0 0 0 + 7 23 1 6 0 0 0 + 7 24 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 23 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 19 1 0 0 0 0 + 15 19 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 18 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 12 1 0 0 0 0 + 21 11 1 0 0 0 0 + 22 10 1 0 0 0 0 + 22 11 1 0 0 0 0 + 24 6 1 0 0 0 0 + 24 25 1 1 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 27 29 0 0 1 0 0 0 0 0999 V2000 + 3.6625 13.5034 46.4505 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8346 13.3168 44.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7139 13.8968 44.5812 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9495 13.9335 43.3473 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.7852 15.2757 43.0442 C 0 0 0 0 0 15 0 0 0 0 0 0 + 3.8084 12.9303 42.5219 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6015 12.3370 41.1577 C 0 0 0 0 0 2 0 0 0 0 0 0 + 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12.5690 41.9253 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8174 12.6118 43.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9393 11.9505 44.3073 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 23 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 6 0 0 0 + 7 6 1 0 0 0 0 + 7 22 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 18 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 16 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 12 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 10 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 26 29 0 0 1 0 0 0 0 0999 V2000 + 6.4679 10.1070 44.6656 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.7540 11.3492 44.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0890 11.9666 45.5911 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2110 12.8646 45.3071 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.5892 13.6264 46.3914 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9322 13.1051 43.9364 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8619 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37.1008 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6563 11.2338 36.4231 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5685 12.5077 38.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0792 11.1962 39.1825 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8020 11.5834 40.3770 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9789 12.2867 41.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5901 13.5736 41.8689 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7164 13.5895 43.1896 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5692 14.6941 44.0221 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.3697 16.0058 43.5557 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4836 14.5064 45.3080 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8807 13.2264 45.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8844 13.2029 47.3069 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2905 12.2289 44.9797 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1159 12.4057 43.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3349 11.6100 42.7278 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5684 13.7670 38.2490 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7346 16.0505 35.6294 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 27 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 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37.4507 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0374 14.6281 37.4612 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1494 14.2265 38.7390 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0540 13.4066 39.4013 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2905 12.7395 42.1555 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6694 12.1521 43.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5023 11.1056 43.4445 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 6 0 0 0 + 6 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 6 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 6 0 0 0 + 13 21 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 19 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 17 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 11 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 8 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 2 0 0 0 0 + 25 6 1 0 0 0 0 + 26 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 26 30 0 0 1 0 0 0 0 0999 V2000 + 5.9992 8.5836 45.2332 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.7849 10.0823 45.1334 C 0 0 0 0 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14.3702 39.4135 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3312 14.1356 40.4070 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.7773 12.2503 42.6355 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1359 11.7191 43.6855 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7595 10.5935 43.9159 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 1 0 0 0 + 6 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 22 1 0 0 0 0 + 11 10 1 1 0 0 0 + 12 21 1 0 0 0 0 + 12 22 1 1 0 0 0 + 13 14 1 6 0 0 0 + 13 12 1 0 0 0 0 + 13 21 1 0 0 0 0 + 14 15 1 1 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 14 1 0 0 0 0 + 19 20 1 1 0 0 0 + 21 11 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 8 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 2 0 0 0 0 + 25 6 1 0 0 0 0 + 26 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 3.9484 19.2376 37.6102 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5574 17.8372 38.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0632 16.9217 37.1376 C 0 0 0 0 0 3 0 0 0 0 0 0 + 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41.5477 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2529 9.8342 40.9613 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.2117 10.2534 39.8227 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.9513 9.8342 38.9861 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.6197 9.2809 38.2134 C 0 0 0 0 0 3 0 0 0 0 0 0 + 9.2400 8.5856 38.2751 C 0 0 0 0 0 2 0 0 0 0 0 0 + 9.0656 8.3801 37.2375 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.8133 7.7232 38.0432 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.8525 9.4178 37.9395 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9007 10.9837 39.7114 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6992 11.8153 40.8898 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.9174 12.8543 41.0864 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4582 13.9758 41.3694 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4874 14.6057 42.9055 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1288 15.3198 43.9015 N 0 0 0 0 0 1 0 0 0 0 0 0 + 3.1595 15.0206 44.7918 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8988 15.3942 46.2104 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1847 14.7544 47.3868 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6422 13.8090 47.3461 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6403 13.7441 46.1592 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.3063 14.4353 44.6451 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5498 14.1231 43.6692 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 7 1 0 0 0 0 + 11 7 1 0 0 0 0 + 11 6 1 0 0 0 0 + 12 5 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 1 0 0 0 + 13 3 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 24 2 0 0 0 0 + 17 18 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 18 1 0 0 0 0 + 24 23 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 27 29 0 0 1 0 0 0 0 0999 V2000 + -1.1958 14.7205 35.3421 C 0 0 0 0 0 1 0 0 0 0 0 0 + -0.1010 14.9732 35.9389 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9369 15.7632 35.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7488 16.4691 34.0839 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.6727 16.9172 33.2483 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7709 16.4864 33.3819 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0560 15.5225 34.4492 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1479 15.4989 35.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5354 14.7921 36.7347 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.5792 15.0927 37.4800 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5725 14.5665 38.6275 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1574 15.0673 40.1894 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.9482 13.5612 38.3438 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.2427 12.3610 39.1113 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3698 11.5669 39.9906 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9679 12.4649 41.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5465 12.7131 41.7565 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6334 12.2210 42.8942 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1660 11.3974 43.2531 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.2640 11.0226 44.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8800 9.8619 45.0295 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.7122 11.8768 45.6914 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2766 12.7261 45.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0448 13.6269 46.1527 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1945 12.7476 43.8087 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8782 13.0500 43.1378 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0846 13.7045 37.3587 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 2 1 0 0 0 0 + 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C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0503 14.1927 41.2517 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5735 14.2318 40.1356 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3132 13.9341 39.9249 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8835 13.8438 40.9527 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3897 13.6622 42.2263 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0080 13.5539 43.4692 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3 2 1 0 0 0 0 + 4 11 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 5 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 2 1 0 0 0 0 + 12 1 1 1 0 0 0 + 12 13 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 17 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 15 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 25 0 0 1 0 0 0 0 0999 V2000 + 3.0262 12.7872 40.7986 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9993 13.2052 41.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8563 14.1899 41.2709 C 0 0 0 0 0 3 0 0 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33.3343 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8920 17.4574 34.1274 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.7894 16.4982 35.1925 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1635 16.0374 38.6124 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1219 14.9489 39.2874 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.7654 14.4926 40.4840 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7996 14.4898 41.2687 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4668 13.5289 42.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7958 12.4966 42.7383 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9566 12.1557 43.9441 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.2422 11.4630 44.9523 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3549 11.6500 46.3490 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5527 12.0479 46.8489 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1800 12.3750 45.9404 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7798 12.7475 44.6371 N 0 0 1 0 0 0 0 0 0 0 0 0 + 5.3765 13.3672 43.6662 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 13 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 3 1 0 0 0 0 + 4 12 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 8 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 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C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.5812 11.4353 43.7207 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 11 1 0 0 0 0 + 4 3 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 5 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 2 1 0 0 0 0 + 12 13 1 6 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 23 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 22 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 6 0 0 0 + 23 22 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 1.9263 11.9379 45.6935 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9072 12.3779 45.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9700 12.3946 45.7618 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8254 13.5163 45.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4111 14.2671 46.5213 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8866 13.9132 43.9036 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2356 13.2822 43.1192 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1636 13.1779 41.8288 C 0 0 0 0 0 2 0 0 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13.2094 43.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3227 14.0017 44.6161 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3274 13.6146 45.8257 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4670 12.3008 46.2486 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5532 11.4230 45.1081 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5933 11.9357 43.7808 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5324 11.2242 42.6414 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 11 1 0 0 0 0 + 4 3 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 5 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 1 0 0 0 + 12 2 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 23 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 22 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 27 30 0 0 1 0 0 0 0 0999 V2000 + 3.0098 14.8089 45.3374 N 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7121 13.7089 44.8641 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2857 12.7918 45.6720 C 0 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13.7508 37.7985 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4201 12.8878 38.7201 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6448 11.8084 38.7650 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.8079 10.9618 38.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0874 9.5622 37.8955 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 4 1 0 0 0 0 + 12 11 2 0 0 0 0 + 12 2 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 1 0 0 0 + 20 19 1 0 0 0 0 + 20 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 17 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 15 1 0 0 0 0 + 26 25 2 0 0 0 0 + 27 26 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 23 26 0 0 1 0 0 0 0 0999 V2000 + 4.1482 13.7474 46.2636 N 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3951 12.7728 45.3301 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1880 11.7839 45.5140 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.2304 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40.0727 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0197 9.3608 43.0300 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5901 9.7692 44.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0671 9.9281 45.7227 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9037 11.6983 45.9863 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6816 12.4949 44.7706 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6230 13.3821 44.2335 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2860 13.7981 43.0715 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5779 14.7904 42.1117 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8223 14.8714 41.0326 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1480 14.2259 41.1453 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1977 13.3058 41.9192 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0441 13.2577 43.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3579 12.4836 44.0951 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 12 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 11 1 0 0 0 0 + 5 4 1 1 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 5 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 14 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 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+ 27 30 0 0 1 0 0 0 0 0999 V2000 + 4.3350 21.1020 32.9156 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.1397 20.2815 32.6366 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8938 19.4160 33.6817 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4594 19.5515 34.9888 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0759 18.7563 36.0375 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5140 17.4732 35.6226 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.4020 16.4074 36.6520 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1.5584 15.3028 36.5750 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.8979 14.5516 37.6774 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8088 13.0747 37.7197 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.7339 15.3392 38.4593 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.4268 14.7955 39.6152 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2340 14.6728 40.8825 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0091 14.1722 42.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8198 14.3757 43.5268 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6106 13.4512 44.0874 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.8310 13.1512 45.4224 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5382 12.1751 45.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5712 11.9856 47.2831 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.1624 11.4133 44.8102 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0254 11.7166 43.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4873 11.0023 42.5086 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2631 12.7654 43.1439 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9823 13.3098 41.9334 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9936 16.4681 37.9065 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1.7166 17.4130 34.4395 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.9397 18.4381 33.4817 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 6 26 1 1 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 1 0 0 0 + 7 25 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 11 1 0 0 0 0 + 11 12 1 6 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 1 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 20 18 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 21 1 0 0 0 0 + 23 16 1 0 0 0 0 + 24 14 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 11 1 0 0 0 0 + 27 3 1 0 0 0 0 + 27 26 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 27 0 0 1 0 0 0 0 0999 V2000 + 4.9742 12.9348 39.7196 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.0619 13.9127 39.0785 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1868 14.4635 37.8731 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2122 15.4617 37.7912 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.0308 16.2955 36.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3623 15.9093 35.3600 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1969 16.8465 34.2839 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8905 18.2871 34.6854 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5530 18.4749 35.6399 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4499 17.2349 36.5001 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2004 15.0062 38.6157 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7492 14.1554 39.4346 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.0394 13.4014 40.4563 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2143 14.4981 42.0808 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2677 13.4996 42.8897 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8969 12.4299 42.3751 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6116 11.8495 43.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5777 10.8879 43.4563 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.0261 10.5794 44.6426 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.4401 11.0847 45.6840 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7083 12.2152 45.6420 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3560 12.5854 44.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5421 13.6275 44.1210 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9667 14.6032 44.9793 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 12 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 3 1 0 0 0 0 + 4 11 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 5 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 6 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 23 1 0 0 0 0 + 16 15 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 22 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 23 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 23 26 0 0 1 0 0 0 0 0999 V2000 + 1.9516 12.9706 35.6195 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.9283 14.2545 36.0925 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7026 15.2686 35.2651 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3746 16.3453 36.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5527 17.5814 35.4600 C 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2.6904 16.0969 37.3816 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.6842 16.8868 36.1418 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.9574 16.4429 35.1448 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1295 17.1661 33.8928 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5569 18.5125 33.9260 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9979 19.1068 35.0821 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0552 18.3019 36.2533 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1095 14.8899 37.6574 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6668 14.4498 38.7738 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1247 13.0460 39.1147 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8339 13.1748 41.9797 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1919 12.5081 43.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 6 0 0 0 + 12 11 1 0 0 0 0 + 13 20 1 6 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 1 0 0 0 + 14 19 1 0 0 0 0 + 14 13 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 11 1 0 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11.9724 40.4954 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1684 10.5184 40.5998 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6530 9.7712 41.3367 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4959 9.9383 40.8900 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.3969 8.6642 41.2260 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.7841 7.8835 41.1754 O 0 0 0 0 0 1 0 0 0 0 0 0 + 5.4819 7.7317 41.5275 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.3774 9.1908 41.4397 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.3222 13.5722 41.9701 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7170 13.5618 43.3566 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 30 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 1 0 0 0 + 11 21 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 20 2 0 0 0 0 + 14 19 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 19 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 29 1 0 0 0 0 + 25 24 1 0 0 0 0 + 25 29 1 0 0 0 0 + 26 28 1 1 0 0 0 + 27 26 1 0 0 0 0 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12.9216 44.7991 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 3 2 0 0 0 0 + 2 1 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 3 1 0 0 0 0 + 6 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 30 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 14 1 0 0 0 0 + 20 13 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 11 1 0 0 0 0 + 22 21 1 0 0 0 0 + 22 23 2 0 0 0 0 + 24 23 1 0 0 0 0 + 24 29 1 0 0 0 0 + 25 29 1 0 0 0 0 + 26 28 2 0 0 0 0 + 28 27 1 0 0 0 0 + 30 31 1 0 0 0 0 + 31 6 1 0 0 0 0 + 31 32 2 0 0 0 0 + 32 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 4.4997 11.8300 47.2644 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3018 12.0711 45.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5737 11.1420 44.7487 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4731 11.4298 43.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6095 10.3704 42.4969 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1380 12.7316 43.0548 C 0 0 1 0 0 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19.1266 34.1376 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1097 19.4115 35.0810 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1180 18.4589 36.0656 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.6351 15.3502 37.6768 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0390 14.8769 38.8131 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1250 13.5932 41.5919 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4116 12.9165 42.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4673 11.7187 43.0025 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 6 0 0 0 + 6 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 21 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 1 6 0 0 0 + 13 12 1 0 0 0 0 + 13 20 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 14 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 8 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 24 1 0 0 0 0 + 23 6 1 0 0 0 0 + 24 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 27 0 0 1 0 0 0 0 0999 V2000 + 4.2865 12.6632 46.9227 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3198 12.6313 45.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8716 11.5011 44.7047 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8693 11.5078 43.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4179 10.5723 42.5708 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3367 12.6290 42.6781 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3017 12.9318 41.3396 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6456 13.9760 41.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3118 14.7405 40.0783 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.8186 14.0765 39.2260 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7830 15.0583 37.9116 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6051 16.0857 37.7308 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2609 16.4922 36.4270 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.6706 17.7920 35.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4113 18.6498 36.7363 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7641 19.7340 36.0254 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5061 20.1288 34.8758 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6249 19.2050 34.0244 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1421 18.1490 34.5818 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.1601 15.6356 35.8992 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.7959 14.8590 37.0039 N 0 0 0 0 0 2 0 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2.1494 13.8520 38.3799 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9523 15.0521 37.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4978 16.2330 37.1933 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2081 16.6352 35.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5307 17.8976 35.3239 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.0568 18.2918 33.9706 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3249 19.3896 33.3812 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1854 20.1713 34.0272 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3760 19.9385 35.5061 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0156 18.7991 36.1776 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.3619 15.6505 35.1283 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.2711 14.6816 35.9967 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9143 13.4476 35.6324 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.9935 14.4313 41.8925 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5733 13.7008 42.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5896 13.8337 44.1692 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 24 1 0 0 0 0 + 6 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 23 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 19 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 13 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 11 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 2 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 23 26 0 0 1 0 0 0 0 0999 V2000 + 4.4269 10.0219 42.1001 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3834 10.7526 43.2881 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.4879 10.2505 44.5317 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3384 11.1096 45.7422 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4441 12.2874 45.5142 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3534 12.8495 44.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5226 14.0735 43.7657 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3807 14.0041 42.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7738 14.9723 41.4619 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9900 14.8480 40.3187 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7218 15.2375 39.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5103 16.1886 38.6541 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4800 15.7158 37.8031 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.4598 16.4690 36.5427 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.5625 15.8715 35.6448 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.6142 16.7419 34.4745 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.9969 18.0707 34.3372 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5658 18.6573 35.3883 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7955 17.7912 36.4906 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9793 14.5332 38.1432 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5617 14.1716 39.2402 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9081 12.8411 42.0897 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1839 12.1161 43.1532 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 1 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 20 1 6 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 1 0 0 0 + 14 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 14 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 11 1 0 0 0 0 + 22 8 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 2 1 0 0 0 0 + 23 6 1 0 0 0 0 +M END 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C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.1085 15.2837 35.8521 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.0404 14.2885 36.7897 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3099 13.0070 36.6750 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.1569 12.0516 35.9836 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.7479 10.8067 35.3858 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9392 9.9202 35.1861 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6856 9.9214 34.2482 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9966 9.8755 33.0883 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1617 10.7162 33.1728 C 0 0 0 0 0 2 0 0 0 0 0 0 + -0.0190 10.8013 34.3106 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7821 13.2055 41.7747 N 0 0 1 0 0 0 0 0 0 0 0 0 + 4.4351 13.3299 43.0787 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.6370 13.6807 44.3411 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 1 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 3 1 0 0 0 0 + 6 31 1 0 0 0 0 + 6 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 30 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 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37.5166 C 0 0 0 0 0 3 0 0 0 0 0 0 + -0.4059 7.9635 36.8428 C 0 0 0 0 0 3 0 0 0 0 0 0 + -1.2836 8.4400 36.6005 C 0 0 0 0 0 2 0 0 0 0 0 0 + -1.4741 9.1672 37.5966 C 0 0 0 0 0 2 0 0 0 0 0 0 + -0.2825 9.7900 38.2768 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.5965 10.7615 39.7423 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3228 11.1154 39.8926 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8288 12.0192 40.9476 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7798 13.2438 40.7288 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5479 14.2348 41.6717 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1399 15.5330 41.0742 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1503 16.4266 42.1967 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3499 15.5755 43.2207 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4085 16.0839 44.4368 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8918 14.2101 43.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4905 13.2747 43.5944 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5647 9.9623 41.9971 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0242 10.4548 43.1594 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.8598 11.2223 43.5335 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 5 1 0 0 0 0 + 4 5 1 0 0 0 0 + 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N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7139 16.2177 37.7650 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4673 17.5968 35.2086 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 27 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 1 1 0 0 0 + 8 9 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 13 1 6 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 21 19 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 22 1 0 0 0 0 + 24 17 1 0 0 0 0 + 25 15 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 12 1 0 0 0 0 + 27 7 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 1.6227 11.9522 39.7927 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.4160 13.2924 39.7049 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2223 13.3319 39.8845 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.7320 12.9649 38.9661 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2148 13.4376 38.8625 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.9065 14.0126 40.0683 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.2065 14.0228 41.2961 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.2780 14.2949 42.6363 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0448 14.2979 43.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7136 14.4970 44.5368 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3937 13.2007 45.5071 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4209 11.9874 44.7803 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.2615 11.3065 43.6492 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3513 10.5558 43.5653 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.8635 9.8521 42.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1781 9.3008 42.5256 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.6202 8.5773 41.5816 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.6394 8.2148 40.6843 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4682 8.9096 40.4281 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1166 9.7816 41.2900 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.9933 10.5439 44.7737 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2619 11.3792 45.4445 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2790 11.5010 46.8968 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.0892 14.1647 42.1792 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8468 13.8276 41.0854 N 0 0 1 0 0 0 0 0 0 0 0 0 + 2 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5.4543 10.3161 40.8941 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4638 9.5461 41.2769 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.2264 10.1496 37.9272 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4174 9.4581 37.7111 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5057 10.2352 36.7655 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8297 12.9933 42.2493 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1700 12.5901 43.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3600 11.3868 43.9122 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 1 0 0 0 + 2 3 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 6 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 6 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 1 0 0 0 + 13 20 1 0 0 0 0 + 13 12 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 14 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 11 1 0 0 0 0 + 21 22 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 0 0 0 0 + 28 24 1 0 0 0 0 + 29 28 1 0 0 0 0 + 30 28 2 0 0 0 0 + 31 8 1 0 0 0 0 + 31 32 2 0 0 0 0 + 32 33 1 0 0 0 0 + 32 6 1 0 0 0 0 + 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43.1523 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.3684 8.9620 43.1488 C 0 0 2 0 0 3 0 0 0 0 0 0 + 7.0818 7.8413 42.6578 C 0 0 0 0 0 3 0 0 0 0 0 0 + 8.5124 7.7118 42.8441 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.9498 6.4676 42.8563 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.1745 5.3824 42.3147 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.5346 6.0312 41.4459 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.7496 7.1062 41.6699 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.9725 9.9260 43.8699 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.7405 10.4173 44.5658 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0653 11.6986 45.4130 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5394 11.4569 46.8352 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.6060 10.3969 47.2963 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3724 11.3213 47.0471 O 0 0 0 0 0 1 0 0 0 0 0 0 + 4.7789 13.2742 42.8164 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8929 13.6382 41.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7405 14.0759 40.6590 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 1 0 0 0 + 2 28 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 27 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 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34.5793 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2284 17.9170 33.6450 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7077 19.3127 34.0062 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7555 19.4208 35.1318 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7021 18.4384 36.0069 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6818 15.0478 36.7170 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0583 14.8352 37.9387 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1676 15.4717 39.3635 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1532 11.9393 41.6332 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2362 12.3658 42.9472 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 1 0 0 0 + 8 6 1 0 0 0 0 + 9 27 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 26 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 6 0 0 0 + 16 15 1 0 0 0 0 + 17 22 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 20 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 23 16 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 14 1 0 0 0 0 + 24 25 1 0 0 0 0 + 26 27 1 0 0 0 0 + 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14.7210 46.3728 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7790 13.9113 45.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2292 12.5316 45.2685 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5116 11.9411 44.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0999 10.6216 44.0445 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.4157 10.3605 43.8775 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.7768 9.7533 45.1517 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1744 12.5064 42.8749 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1964 12.0693 41.5748 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6773 13.0931 40.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0495 13.2041 39.6674 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2581 13.8468 39.2234 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6318 14.8543 38.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0013 15.7040 37.6201 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6991 16.1492 36.6137 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.4961 17.1384 35.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3866 16.7715 34.3298 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3634 17.7945 33.3686 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6670 19.1922 33.7129 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5047 19.3620 34.8851 C 0 0 0 0 0 2 0 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14.4585 37.5009 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.2774 14.1137 38.1508 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2176 15.1226 38.8658 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.6276 13.0129 40.9155 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1723 12.8617 42.0785 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.2274 13.7056 43.2631 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.9532 15.1045 43.1467 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 24 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 22 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 14 21 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 15 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 25 24 1 1 0 0 0 + 25 7 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 1 0 0 0 + 26 3 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 3.8748 13.7719 46.4605 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1440 13.0176 45.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5678 11.7923 45.3582 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0501 10.9832 44.3327 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8129 11.3772 43.1432 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.1484 10.6391 41.9548 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2020 12.6354 42.9061 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8467 13.1238 41.7029 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6567 14.4263 42.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5025 15.4374 41.0327 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9503 15.6207 39.9816 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0267 15.4030 38.7665 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.9854 16.3199 37.9581 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4237 15.7614 36.8477 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3736 16.5466 35.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7374 17.9138 35.5829 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6328 18.8712 34.6301 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2203 18.2474 33.4155 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.7600 16.7611 33.3522 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.5874 15.9992 34.6401 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9319 14.5662 37.1107 C 0 0 0 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42.5283 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.4925 10.6730 42.1252 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2752 12.6983 43.0763 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1031 13.1894 41.8453 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1865 14.0997 42.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5957 14.9232 40.9898 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9934 14.2432 39.8958 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5773 14.6749 38.5713 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.0848 15.6591 37.8199 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7967 15.6246 36.6681 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.5471 16.5080 35.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2990 17.6798 35.6000 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2958 18.7894 34.7807 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4493 18.5211 33.5893 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6193 16.9896 33.2978 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7319 16.0613 34.3147 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4578 14.4032 36.7050 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5851 14.0150 38.0439 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5206 13.1031 38.6358 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.8607 14.3199 43.3160 N 0 0 0 0 0 0 0 0 0 0 0 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40.3957 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0223 13.4900 40.4195 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.9156 12.4832 39.4472 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1786 11.4463 40.3124 N 0 0 1 0 0 0 0 0 0 0 0 0 + 4.5554 11.8877 41.4690 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.5408 13.0799 41.4423 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0624 10.7573 42.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4498 10.6698 43.4477 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.7708 9.2244 43.8400 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4318 8.2174 43.1735 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0270 8.4119 41.8650 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7799 9.6013 41.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1062 10.1267 40.1752 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5198 17.5954 38.2385 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1580 18.7633 38.0546 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 1 0 0 0 + 2 3 1 0 0 0 0 + 2 24 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 2 0 0 0 0 + 11 10 1 6 0 0 0 + 11 15 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 1 0 0 0 + 13 14 1 0 0 0 0 + 14 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END +$$$$ + + OpenBabel12012218223D + + 26 30 0 0 1 0 0 0 0 0999 V2000 + 3.8852 14.0850 46.6973 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2310 12.9289 45.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7273 11.8630 46.3710 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1356 10.8455 45.5052 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0967 10.9198 44.1984 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.6313 9.8965 43.3097 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5075 12.0343 43.5960 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2158 12.3403 42.3187 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8446 13.6576 42.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8901 14.6828 41.4348 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7995 14.6217 40.7216 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7813 15.2407 39.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0834 14.6191 38.4655 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2270 15.4741 37.4516 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9456 16.5585 37.8441 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3617 16.4383 39.0582 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9863 17.5285 36.8244 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3980 18.8808 36.8688 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2711 19.5406 35.6678 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6026 18.9254 34.4997 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7977 19.6408 33.3377 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0221 17.6640 34.6167 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3214 16.9626 35.7257 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7711 15.6070 36.1088 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6458 14.0729 43.6943 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1068 13.0738 44.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 6 0 0 0 + 5 4 1 0 0 0 0 + 7 5 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 25 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 12 2 0 0 0 0 + 17 18 1 0 0 0 0 + 17 15 2 0 0 0 0 + 19 18 2 0 0 0 0 + 20 22 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 17 1 0 0 0 0 + 24 14 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 2 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 26 30 0 0 1 0 0 0 0 0999 V2000 + 5.2770 10.1448 42.3050 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.8990 11.1747 43.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0756 11.0061 44.5318 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6095 12.0080 45.3978 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0846 13.1668 44.9726 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.8256 14.2439 45.9064 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9339 13.4110 43.6014 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5311 14.4676 42.8920 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6324 14.0844 41.6985 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3765 15.0076 40.5869 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9124 14.2833 39.5628 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3672 15.0944 38.4837 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1.4191 14.6122 37.7873 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.5442 15.3492 36.6498 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4432 16.3508 36.8181 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8625 16.3164 38.0461 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5361 17.3912 35.8521 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0964 18.7654 36.2542 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2774 19.6690 35.2278 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6590 19.3404 33.8992 C 0 0 0 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18.2827 33.9052 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1648 17.4752 34.9731 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3977 16.1907 35.4688 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2306 12.3938 41.5816 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3781 12.3168 42.9272 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 1 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 4 1 0 0 0 0 + 8 6 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 25 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 1 0 0 0 + 14 13 1 0 0 0 0 + 15 24 1 1 0 0 0 + 15 16 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 18 1 1 0 0 0 + 16 17 1 0 0 0 0 + 17 13 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 18 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 8 1 0 0 0 0 + 26 2 1 0 0 0 0 +M CHG 2 4 1 5 -1 +M END +$$$$ + + OpenBabel12012218223D + + 27 31 0 0 1 0 0 0 0 0999 V2000 + 2.0370 18.8694 32.7062 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.7597 19.4018 33.7621 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4961 18.3600 34.7606 C 0 0 0 0 0 0 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43.4362 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.8503 11.4044 43.7665 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5763 11.7302 42.4782 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5865 15.6316 39.0718 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8726 15.8390 37.9925 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 8 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 5 1 0 0 0 0 + 6 27 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 27 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 16 1 1 0 0 0 + 17 18 1 0 0 0 0 + 18 20 2 0 0 0 0 + 18 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 22 1 0 0 0 0 + 24 17 1 0 0 0 0 + 25 15 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 12 1 0 0 0 0 + 27 26 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 26 30 0 0 1 0 0 0 0 0999 V2000 + 3.8578 14.1283 46.3649 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1816 13.0020 45.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6900 11.9198 46.0089 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0846 10.9214 45.1355 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9911 11.0100 43.8157 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.4718 9.9712 42.9254 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4076 12.1549 43.2534 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0942 12.4797 42.0064 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7330 13.8143 42.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7269 14.8786 41.1508 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7073 14.7408 40.3756 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7436 15.4483 39.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0481 14.8208 38.1382 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2163 15.6709 37.1267 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9716 16.7346 37.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3539 16.6003 38.7268 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0010 17.7277 36.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4520 19.0610 36.5414 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4002 19.6660 35.2704 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6700 19.0163 34.1105 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.0482 17.8356 34.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4074 17.3153 33.2807 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2947 17.1488 35.4323 C 0 0 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14.1398 42.9124 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9838 13.2522 43.8109 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 6 0 0 0 + 5 4 1 0 0 0 0 + 7 26 1 0 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 25 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 12 2 0 0 0 0 + 17 15 2 0 0 0 0 + 18 17 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 18 2 0 0 0 0 + 21 22 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 17 1 0 0 0 0 + 24 14 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 2 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 27 31 0 0 1 0 0 0 0 0999 V2000 + 1.3811 17.8070 32.0995 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.4703 17.0572 33.1557 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9975 17.7551 34.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5336 18.9649 34.1827 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2165 19.5342 35.3038 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3184 18.8614 36.5791 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9109 17.6010 36.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1754 17.0519 35.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4730 15.7481 35.8699 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0077 15.6400 37.1857 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7436 14.8262 38.2193 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6926 15.3249 39.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7576 14.7659 40.4333 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0314 14.3828 40.8071 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8564 13.4411 41.9306 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7428 13.8435 43.1971 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2143 12.8195 43.8537 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.3644 12.6198 45.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0914 13.7560 46.2006 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.9395 11.5711 45.7859 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3048 10.6040 44.8823 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1650 10.6627 43.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7967 9.7099 42.6310 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5722 11.7877 43.0156 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2526 12.1428 41.7575 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4044 16.3894 38.6196 N 0 0 0 0 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16.3113 35.9652 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0230 16.8837 36.9949 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0519 15.9154 37.9997 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6444 15.7276 39.0946 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4077 14.3650 39.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0159 13.4369 40.3482 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0842 13.8565 41.5480 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2928 12.9260 42.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7209 11.7017 42.3885 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9475 11.3413 43.6542 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.5057 10.1269 44.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9286 9.1891 43.1388 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.5536 9.8827 45.3575 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1513 10.8614 46.2852 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6393 12.0163 45.9323 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2922 13.0127 46.9100 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5454 12.2410 44.5238 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9968 13.2050 43.8203 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4631 13.8163 38.5221 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2968 14.8330 37.6529 N 0 0 0 0 0 0 0 0 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C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2146 14.3931 42.3948 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.4314 15.1377 41.4139 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0349 14.5664 40.2613 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6179 15.0491 38.9828 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.4512 16.1778 38.3835 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0407 16.0487 37.2386 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.9123 17.1103 36.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6816 16.8803 35.0352 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5376 18.2165 34.2519 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0935 19.6502 35.0920 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1574 18.6452 36.4297 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5450 14.7748 37.2495 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5402 14.3451 38.4980 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2702 13.2057 39.0764 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.0012 13.3850 41.9526 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2478 12.7318 43.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9071 11.5602 43.2097 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 6 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 1 0 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3.0609 16.4848 38.1156 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6528 16.8263 36.8679 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9004 18.0298 36.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4179 18.4290 34.9612 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7554 19.4188 34.2773 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7896 20.2602 34.8864 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1341 20.1289 36.0682 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5672 19.0072 36.8306 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.7769 15.8111 36.4576 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.6518 14.9551 37.4922 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0325 13.8630 37.3377 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8009 14.2069 42.8011 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8302 13.5270 43.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6758 13.6386 45.0381 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 24 1 0 0 0 0 + 6 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 1 0 0 0 + 8 7 1 0 0 0 0 + 8 23 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 19 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 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36.3829 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1216 20.2469 35.1387 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3507 19.8129 34.1212 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3926 18.5345 34.5413 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0382 16.0181 36.9845 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0877 15.4325 38.2113 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4233 14.1477 38.3726 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.2256 12.8723 42.5686 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1246 12.4349 43.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0566 12.1717 44.7640 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 23 1 0 0 0 0 + 6 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 6 0 0 0 + 8 7 1 0 0 0 0 + 8 22 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 6 0 0 0 + 13 12 1 0 0 0 0 + 14 15 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 14 1 0 0 0 0 + 19 13 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 11 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 2 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 27 0 0 1 0 0 0 0 0999 V2000 + 4.5646 12.7130 46.9839 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5729 12.5245 45.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0130 11.2072 45.0005 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9441 11.0154 43.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2325 9.7623 43.0906 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5821 12.0587 42.8430 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2227 12.1122 41.5137 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9362 13.5143 41.3512 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.3533 14.1213 40.2096 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4675 15.2694 39.7951 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1438 15.9628 38.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3347 17.1715 38.1445 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9517 17.3674 36.9437 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0499 18.6633 36.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6536 18.7157 34.7046 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2232 19.8662 34.1370 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0202 20.4035 35.0760 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7412 19.6674 36.2629 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4933 16.1425 36.5503 C 0 0 0 0 0 3 0 0 0 0 0 0 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42.0518 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.6518 14.0448 40.9675 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0994 13.8841 39.9258 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7308 14.7435 38.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0844 15.9260 38.6535 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6218 16.3473 37.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8706 17.6500 36.7618 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.5673 18.7060 37.3097 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7761 19.8049 36.2771 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0718 19.6237 35.2724 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3383 18.1476 35.2136 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9053 15.3098 36.9700 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.9128 14.3409 37.9107 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4291 13.2006 37.6406 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9841 14.0541 43.2123 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1421 13.1812 44.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0450 13.3051 45.5794 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 23 1 0 0 0 0 + 6 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 6 0 0 0 + 8 7 1 0 0 0 0 + 8 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40.7468 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.5484 9.8345 41.5299 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.3922 13.9336 43.1965 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8404 13.4710 44.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6253 13.9823 45.5471 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 30 1 0 0 0 0 + 6 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 29 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 6 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 6 0 0 0 + 13 12 1 0 0 0 0 + 14 18 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 17 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 13 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 11 1 0 0 0 0 + 21 20 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 27 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 28 1 0 0 0 0 + 29 30 2 0 0 0 0 + 30 31 1 0 0 0 0 + 31 2 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 34 0 0 1 0 0 0 0 0999 V2000 + 5.6759 20.9612 40.7532 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.8662 19.7946 40.0680 C 0 0 0 0 0 0 0 0 0 0 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4.0958 12.7691 44.2678 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3797 13.8201 43.8401 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1835 13.6778 42.5396 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4348 14.5712 41.5879 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1377 14.3735 40.5514 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6052 14.5046 39.3264 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.3521 15.5039 38.5939 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7894 15.1199 37.3886 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.5838 16.1132 36.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3975 17.4253 36.1430 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3101 18.2161 35.0451 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4007 17.3402 34.1002 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7483 15.6401 34.6269 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4445 13.9239 37.4469 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5011 13.6091 38.7744 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4347 12.6671 39.3093 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6353 12.7568 39.4886 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.5215 11.6944 39.3502 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3455 10.7289 38.3003 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6899 9.6266 38.6059 C 0 0 0 0 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V2000 + 6.3484 11.0671 45.1811 C 0 0 0 0 0 15 0 0 0 0 0 0 + 4.8007 11.7459 44.7924 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4476 12.4130 45.9462 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2199 12.8110 45.2972 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.4309 12.3034 46.3068 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4614 13.0893 43.9277 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2386 13.4599 42.9551 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.9477 14.0101 41.8410 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.0674 14.9379 40.6547 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3667 15.5973 40.0685 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5613 15.4400 38.8867 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5317 16.3280 38.1630 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4271 16.0539 37.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4143 17.1664 36.1698 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.6154 16.8362 35.2899 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.6314 17.9849 34.3075 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4882 19.0643 34.6207 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0353 18.9625 36.1586 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7833 15.0268 37.7269 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4413 14.4482 38.8164 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3929 13.1768 39.3928 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5862 13.2966 41.9982 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9754 12.5225 42.9564 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.0314 11.4569 43.4078 N 0 0 0 0 0 1 0 0 0 0 0 0 + 3 5 1 0 0 0 0 + 4 2 1 6 0 0 0 + 4 3 1 0 0 0 0 + 6 4 1 0 0 0 0 + 7 23 1 0 0 0 0 + 7 6 1 1 0 0 0 + 8 9 1 1 0 0 0 + 8 22 1 0 0 0 0 + 8 7 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 19 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 1 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 14 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 11 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 6 0 0 0 + 23 6 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 27 30 0 0 1 0 0 0 0 0999 V2000 + 3.0153 16.2648 45.3972 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.2746 15.4943 44.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1164 16.2507 42.8183 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2028 15.4863 41.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6810 15.9840 40.6702 C 0 0 0 0 0 1 0 0 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C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7154 13.8034 43.7304 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8325 13.4707 42.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1371 12.3644 41.8582 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 3 1 0 0 0 0 + 6 4 1 6 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 6 0 0 0 + 8 6 1 0 0 0 0 + 9 15 1 1 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 6 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 10 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 7 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 1 0 0 0 + 19 29 1 0 0 0 0 + 20 19 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 28 1 0 0 0 0 + 22 24 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 25 2 0 0 0 0 + 25 26 1 0 0 0 0 + 27 25 1 0 0 0 0 + 28 27 2 0 0 0 0 + 29 28 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 26 29 0 0 1 0 0 0 0 0999 V2000 + 6.6925 12.0737 39.8917 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.9898 12.9317 39.0882 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1729 13.7802 39.3927 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3662 14.3767 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42.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1638 15.1504 41.3894 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7440 14.4452 40.2094 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9411 14.2872 39.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4530 15.1199 38.3944 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2801 14.4908 37.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8547 15.3253 36.5029 C 0 0 1 0 0 3 0 0 0 0 0 0 + 0.6914 14.9041 35.9868 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.9172 15.6864 34.7461 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.7027 16.9054 34.7206 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4344 17.0171 35.9764 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1701 13.2503 38.1378 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0299 13.0376 39.1772 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2651 11.8219 39.8361 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1822 10.8310 39.1126 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2330 9.9118 39.8808 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7893 8.8217 39.5066 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.2245 10.6505 40.7372 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2343 12.9297 42.3193 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2666 12.3310 43.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 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44.2318 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 27 2 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 26 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 6 0 0 0 + 8 25 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 20 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 19 2 0 0 0 0 + 14 18 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 17 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 23 1 0 0 0 0 + 26 25 2 0 0 0 0 + 26 27 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 27 29 0 0 1 0 0 0 0 0999 V2000 + 2.2299 11.5630 43.1396 C 0 0 0 0 0 15 0 0 0 0 0 0 + 1.1079 11.5414 41.3946 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1.6501 12.8611 40.7884 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.8212 12.2040 39.3656 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4122 13.4273 38.6267 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6376 14.2503 37.7137 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4286 15.1921 37.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2900 16.3266 36.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3669 16.2365 35.5463 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.4605 17.3381 34.6800 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3679 18.3542 35.0090 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0977 17.9202 36.2844 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8582 14.9608 37.9288 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7689 13.9651 38.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8525 13.4545 39.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2901 12.8935 40.0226 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1242 12.3950 41.4088 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.4880 11.2378 42.2289 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2627 11.6125 43.5459 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4297 11.0209 44.8397 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0389 9.8344 44.8497 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0641 11.7102 45.9965 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4297 12.9741 45.7627 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.1610 13.9698 46.8289 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9965 13.2686 44.5633 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5603 12.7437 43.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2805 13.0338 42.1546 N 0 0 0 0 0 2 0 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END +$$$$ + + OpenBabel12012218223D + + 22 25 0 0 1 0 0 0 0 0999 V2000 + 5.5984 10.5327 41.9450 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.2054 11.0032 43.2135 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.3570 10.3426 44.2858 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9684 10.9746 45.6117 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4631 12.0789 45.6321 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1365 12.7377 44.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3755 13.7351 44.1960 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4381 13.9261 42.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7043 14.9646 42.1971 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2915 15.2567 41.2878 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8031 15.3732 39.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9260 16.5978 39.2639 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4238 16.3350 38.0788 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.3765 17.3713 36.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1836 16.9366 35.5592 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1525 18.0916 34.6969 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5037 19.3135 35.3656 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5452 18.9277 37.0191 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7370 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42.7345 C 0 0 2 0 0 3 0 0 0 0 0 0 + 7.7559 7.5350 42.7284 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.8492 6.2395 42.9961 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.0164 5.6942 42.7192 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6608 6.7572 42.3018 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2724 10.4207 43.1607 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3997 11.4447 42.9278 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0468 12.5741 43.7966 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6890 12.9950 44.4232 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.1818 12.3201 45.1340 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.0936 13.6858 45.7805 O 0 0 0 0 0 1 0 0 0 0 0 0 + 3.2322 15.3025 40.1056 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5713 16.3220 40.4249 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 26 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 1 1 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 1 1 0 0 0 + 11 20 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 19 1 1 0 0 0 + 14 15 1 6 0 0 0 + 15 16 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 18 14 1 0 0 0 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44.2893 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8045 16.3559 39.0948 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 6 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 23 2 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 1 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 22 1 0 0 0 0 + 14 13 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 1 0 0 0 + 15 21 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 21 19 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 10 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 27 0 0 0 0 0 0 0 0999 V2000 + 6.1099 9.1042 44.2835 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.5628 10.0476 43.5557 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9330 11.0364 44.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8930 11.1709 45.4841 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2358 12.3115 46.0894 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7405 13.2265 45.2831 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8254 13.1364 43.9203 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4260 13.9894 42.9463 N 0 0 0 0 0 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38.5223 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0055 16.7981 37.4450 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.1371 17.9766 36.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6171 18.1746 35.3228 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9585 19.3155 34.7454 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0251 20.2195 35.6869 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7756 19.0060 37.0415 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2509 15.5782 37.0514 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2586 14.8239 38.1552 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9394 13.6818 38.3200 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5237 12.7266 42.1030 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6873 12.2147 43.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 6 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 6 0 0 0 + 14 13 1 0 0 0 0 + 15 19 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 14 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 12 1 0 0 0 0 + 23 9 1 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44.7193 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2269 13.0423 43.3658 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8654 13.9801 42.4851 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0421 13.5948 41.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5995 14.2784 40.2674 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6902 15.3242 39.7247 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2515 15.9377 38.6128 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5187 17.0479 38.0011 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8643 17.1432 36.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9201 18.2234 35.9069 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.6489 19.3928 36.1583 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7046 20.0501 34.8828 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9860 19.5349 34.0258 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4022 18.4066 34.6775 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1154 15.9635 36.7212 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3063 15.3130 37.9297 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7218 13.9511 38.1652 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3981 12.2010 41.4510 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7319 12.0493 42.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 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38.6215 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7567 16.7491 37.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9619 17.9895 36.7377 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.7800 18.8703 37.2982 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8673 19.8755 36.2333 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9772 19.6468 35.0485 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3784 18.2710 35.0242 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8401 15.7269 36.9133 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.8140 14.8980 37.8256 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0802 13.7786 37.6033 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3354 12.1909 41.6191 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7100 11.7661 42.7873 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 1 0 0 0 + 8 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 6 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 20 16 1 0 0 0 0 + 21 15 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 13 1 0 0 0 0 + 23 22 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13.3933 38.9008 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.3460 13.2743 43.5939 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3244 12.6603 44.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 24 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 23 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 14 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 15 1 0 0 0 0 + 20 14 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 12 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 27 0 0 1 0 0 0 0 0999 V2000 + 4.8894 11.6347 47.3070 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5008 11.8900 46.1322 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9306 11.4793 45.1113 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.6588 10.3983 44.9780 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.4407 10.0520 43.7615 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.5202 11.0138 42.8367 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3865 11.7544 42.7299 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1533 12.6172 41.7393 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9462 12.8551 41.9943 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2449 13.2163 40.8005 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0895 13.7049 40.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1804 14.7949 39.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4451 15.4460 38.5167 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0980 16.5196 38.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9669 17.5491 37.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6004 17.3755 35.6998 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5458 18.7784 35.0752 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8770 19.6008 35.7575 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2126 18.6159 37.3552 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6617 16.1816 38.4954 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2874 15.4916 39.1759 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5670 15.3443 40.0637 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.6664 12.5601 43.3182 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6160 12.0258 43.8219 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 6 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 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35.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8285 15.4980 35.5274 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0864 14.5749 38.0477 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8404 14.2446 39.1173 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1073 12.8802 39.6133 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8442 13.2355 42.3803 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1009 12.6019 43.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 21 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 15 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 12 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 9 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 3 2 0 0 0 0 + 25 7 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 23 26 0 0 1 0 0 0 0 0999 V2000 + 3.2379 11.0107 39.8088 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7637 10.8690 40.9894 N 0 0 0 0 0 0 0 0 0 0 0 0 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5.6357 14.3863 41.5569 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.6861 13.6897 41.3953 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9614 11.9603 41.3091 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.9257 11.1014 41.5652 N 0 0 2 0 0 0 0 0 0 0 0 0 + 7.4023 10.2313 41.0302 C 0 0 1 0 0 3 0 0 0 0 0 0 + 8.5284 8.9724 41.1760 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.7706 8.3790 40.8544 C 0 0 1 0 0 3 0 0 0 0 0 0 + 9.8837 7.6675 41.0902 C 0 0 0 0 0 1 0 0 0 0 0 0 + 9.8034 7.4691 41.2123 C 0 0 0 0 0 15 0 0 0 0 0 0 + 8.8249 8.3154 41.8061 S 0 0 0 0 0 1 0 0 0 0 0 0 + 6.2861 10.5071 40.7342 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.5009 11.5014 41.3534 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2686 12.1219 41.4990 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7732 12.2869 41.6568 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.9197 11.4061 41.6033 O 0 0 0 0 0 1 0 0 0 0 0 0 + 2.8454 12.6748 43.1173 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.3219 14.6491 42.6708 Cl 0 0 0 0 0 15 0 0 0 0 0 0 + 3.8120 16.3023 41.6794 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4118 16.8662 43.0262 N 0 0 1 0 0 0 0 0 0 0 0 0 + 2 1 1 1 0 0 0 + 2 3 1 0 0 0 0 + 3 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2 0 0 0 0 0 0 + 3.3761 15.4517 39.3329 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.8059 14.8736 40.5368 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7513 13.8790 41.0986 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1691 13.3386 42.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5894 11.9834 42.3627 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7416 11.8532 43.6788 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.3126 10.7988 44.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9703 9.8722 43.8286 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2703 10.9429 45.8089 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7033 12.0155 46.4301 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2444 13.0079 45.6508 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2909 12.9122 44.3123 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9204 13.8136 43.3507 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 10 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 1 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 23 1 0 0 0 0 + 16 15 1 6 0 0 0 + 16 22 1 0 0 0 0 + 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37.7212 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6167 14.3859 38.9014 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3803 13.2339 39.2551 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1762 13.1433 42.2079 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4460 12.4522 43.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 1 0 0 0 + 8 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 6 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 6 0 0 0 + 15 14 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 16 1 0 0 0 0 + 21 15 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 13 1 0 0 0 0 + 24 10 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 3 2 0 0 0 0 + 25 8 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 23 26 0 0 1 0 0 0 0 0999 V2000 + 5.7756 14.1794 39.7817 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5365 14.6734 39.2502 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3038 15.2495 38.1012 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5349 16.3669 38.2525 C 0 0 1 0 0 3 0 0 0 0 0 0 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35.8959 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3893 17.3603 36.3034 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6246 17.3037 38.0093 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5299 15.2541 40.3020 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6580 14.1574 40.9931 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2475 14.1814 42.3931 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9323 13.2012 42.9510 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1.6355 13.7032 43.4887 O 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1543 12.3983 43.6648 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2277 12.4990 44.6952 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5357 12.9069 45.9546 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0801 12.8115 47.0915 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3739 12.2831 46.5976 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1094 11.6909 44.9186 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0006 9.3185 42.1068 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1258 9.3326 42.6771 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 31 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 30 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 11 10 1 6 0 0 0 + 11 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C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9510 7.5808 44.9082 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.1325 7.3636 43.9851 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.2011 15.7419 41.2635 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6995 16.4367 41.4221 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 11 20 1 0 0 0 0 + 12 19 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 18 1 0 0 0 0 + 15 18 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 6 0 0 0 + 19 13 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 1 0 0 0 + 22 25 1 0 0 0 0 + 22 24 1 0 0 0 0 + 24 23 1 0 0 0 0 + 26 25 2 0 0 0 0 + 28 27 1 0 0 0 0 + 29 30 1 0 0 0 0 + 29 8 1 0 0 0 0 + 30 2 1 0 0 0 0 + 30 6 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 32 0 0 1 0 0 0 0 0999 V2000 + 4.2201 11.3800 45.5809 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1446 11.1627 44.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5368 10.7492 43.4076 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3450 9.5495 43.9463 C 0 0 0 0 0 3 0 0 0 0 0 0 + 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V2000 + 7.5116 11.6830 46.3506 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.6180 10.9490 45.0771 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.5660 11.5914 44.3533 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6925 10.7766 43.5883 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6376 11.7523 42.8446 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.9946 12.7311 43.7721 O 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8029 10.6670 42.2866 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3350 10.1561 41.0770 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1454 9.1400 40.8681 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4105 9.0220 39.5140 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.6923 7.5640 39.1109 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.4968 7.3400 37.8261 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.8350 5.9868 37.5002 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.7712 5.5945 38.3220 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.9129 6.5825 39.5565 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3683 9.9217 39.1079 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9998 10.7494 39.9884 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.2117 11.9746 39.9297 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9272 13.0247 39.4960 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6087 14.3537 39.8297 C 0 0 0 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C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4327 13.1487 44.2476 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4622 13.8988 43.7166 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6581 13.8840 42.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8250 13.9810 41.1995 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9576 13.8766 39.9554 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8192 14.7808 39.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3379 15.7004 38.3290 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5120 16.4553 37.9891 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.2761 17.5282 36.9973 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.0070 18.4213 36.7998 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0562 19.4720 35.8776 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9505 19.0732 35.1907 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0340 17.1876 35.3595 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5433 15.4754 38.1505 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2821 14.7046 39.1283 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8904 13.3887 42.0362 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1732 12.7396 43.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 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C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.0610 12.1673 37.5697 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0298 11.2582 36.9582 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.8013 10.4378 35.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1771 11.1477 34.6590 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3251 10.8388 33.0850 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7112 9.6003 32.9349 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5720 8.6972 33.8460 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4336 9.4072 35.1551 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.7427 11.2069 37.6575 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2865 12.4137 38.9135 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1968 14.6238 42.8766 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4014 14.2814 43.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 24 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 23 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 2 0 0 0 0 + 12 22 1 0 0 0 0 + 12 11 1 6 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 1 0 0 0 + 14 13 1 0 0 0 0 + 14 21 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 18 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19.4948 35.3380 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4411 19.8184 35.2345 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6542 18.5482 35.9867 S 0 0 1 0 0 3 0 0 0 0 0 0 + 2.1957 16.7115 38.6526 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4484 15.7601 39.5643 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1524 13.3192 43.1681 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0083 12.8665 43.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 23 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 22 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 21 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 20 1 6 0 0 0 + 15 14 1 6 0 0 0 + 16 17 1 1 0 0 0 + 16 15 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 1 0 0 0 + 19 16 1 0 0 0 0 + 19 15 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 27 0 0 1 0 0 0 0 0999 V2000 + 4.6340 13.4111 47.5504 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.8197 13.7781 46.0499 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5976 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38.8352 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1679 11.5070 39.6986 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3701 11.3543 41.0783 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0113 10.3252 41.5437 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9677 10.6307 42.9722 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5771 9.6938 43.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5113 9.9375 45.1509 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.9555 9.1231 46.0795 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.4710 7.9443 45.6594 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.6819 7.6026 44.3252 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2575 8.5177 43.5436 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3167 11.7060 43.1596 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9513 12.2065 42.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2553 13.5047 41.8744 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9555 14.5741 41.6073 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6233 15.3974 40.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6179 16.7626 40.6290 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5472 17.1921 39.4050 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.6633 18.5062 38.7372 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4058 18.7103 37.5112 C 0 0 0 0 0 3 0 0 0 0 0 0 + 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46.7935 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4913 12.2259 45.6769 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4217 12.5710 44.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5228 12.1969 43.2099 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1663 13.1236 42.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1593 13.1487 40.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0933 13.4940 40.0307 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1968 14.2834 39.1326 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.5089 15.0860 38.0329 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1086 15.1918 37.5399 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1.8439 15.8638 36.2511 C 0 0 1 0 0 3 0 0 0 0 0 0 + 0.6141 15.5132 35.7407 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.2853 15.7902 34.1130 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.4108 17.1321 33.9347 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9019 17.7965 34.6794 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1960 17.1585 35.7650 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.2709 14.6831 38.4650 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9085 14.3001 39.3466 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6304 15.4762 40.4599 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7828 14.0531 42.9730 N 0 0 0 0 0 2 0 0 0 0 0 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43.0649 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0254 12.9521 43.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 6 0 0 0 + 6 5 1 0 0 0 0 + 8 6 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 25 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 6 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 6 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 16 2 0 0 0 0 + 22 15 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 13 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 26 0 0 1 0 0 0 0 0999 V2000 + 2.4220 16.0085 46.2329 C 0 0 0 0 0 15 0 0 0 0 0 0 + 3.5620 15.2204 44.8436 O 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9574 13.9657 44.9585 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8509 13.3428 46.1534 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5451 12.0725 46.1659 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9061 11.5540 44.9891 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7007 10.4003 44.8377 C 0 0 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0 + 3.2742 15.7004 39.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4294 16.7945 38.8509 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8920 16.4624 37.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9104 17.4432 36.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4899 18.8173 36.6960 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3235 19.4404 35.4532 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7889 18.6222 34.6743 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5547 17.4087 35.3392 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4248 15.2218 37.6398 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6805 14.6173 38.8322 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8002 13.1290 39.0327 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3696 12.8253 41.4498 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8172 11.9190 42.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 25 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 8 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 21 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 20 1 0 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36.4835 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0731 15.4026 37.3381 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1368 14.6455 38.3948 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2050 13.8333 38.8692 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3227 13.1598 41.7910 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5170 12.5310 42.9147 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 1 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 6 0 0 0 + 13 12 1 0 0 0 0 + 14 20 1 6 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 6 0 0 0 + 15 19 1 0 0 0 0 + 15 14 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 12 1 0 0 0 0 + 21 22 1 0 0 0 0 + 23 9 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 2 2 0 0 0 0 + 24 7 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 29 0 0 1 0 0 0 0 0999 V2000 + 5.9461 9.0534 41.9828 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.3869 10.0309 42.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4585 9.8024 44.0967 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.2061 10.8162 45.0719 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7396 11.9418 44.7052 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.5463 12.9768 45.6689 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5540 12.2133 43.3176 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1814 13.2524 42.6489 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1275 13.0057 41.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7637 13.9696 40.4525 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0916 15.0299 40.6209 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8943 15.9276 39.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2423 15.9134 38.2296 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1635 17.1947 37.7753 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.0420 17.8795 36.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1458 19.1390 36.1572 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9098 19.3088 34.9243 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4717 18.0741 34.2533 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5430 16.6427 35.3834 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0262 18.1596 38.7187 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.1725 16.9235 39.2700 N 0 0 0 0 0 4 0 0 0 0 0 0 + 2.4447 17.8454 40.2887 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4838 11.7153 41.2509 N 0 0 0 0 0 2 0 0 0 0 0 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2.5719 19.0485 34.6147 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0521 19.3889 35.6557 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1848 18.3255 36.5006 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.9622 14.9834 37.8943 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5214 14.4244 38.9273 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5984 13.0107 39.3473 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7421 13.1974 42.2395 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9765 12.6322 43.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 21 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 20 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 12 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 9 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 2 2 0 0 0 0 + 25 7 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 3.9453 20.4247 34.9836 C 0 0 0 0 0 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42.2777 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.6256 12.3153 43.1983 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3729 12.9528 42.0719 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7516 16.4914 38.9914 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2335 18.7681 36.7238 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 25 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 1 6 0 0 0 + 5 25 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 24 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 10 1 0 0 0 0 + 10 11 1 1 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 15 14 1 6 0 0 0 + 15 16 1 0 0 0 0 + 16 18 2 0 0 0 0 + 16 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 20 1 0 0 0 0 + 22 15 1 0 0 0 0 + 23 13 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 10 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 4.5700 12.0203 47.3482 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4065 12.1549 45.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7538 11.1816 44.8870 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6620 11.5700 43.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 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13.0950 41.8964 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3573 14.1398 42.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7030 14.9321 41.2242 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3772 14.6701 40.1664 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8908 15.1381 38.9056 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.0155 16.3977 38.2790 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9994 16.2306 37.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8701 17.3193 36.2045 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.3138 18.7399 36.5013 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2890 19.4699 35.3393 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6389 18.8928 34.5528 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4948 17.4153 35.0133 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0989 15.1586 37.1060 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4847 14.4577 38.2814 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1824 13.2427 38.7355 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.2818 14.3496 43.5675 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9173 13.3832 44.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 1 0 0 0 + 5 4 1 0 0 0 0 + 7 5 1 0 0 0 0 + 7 24 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 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+ + OpenBabel12012218223D + + 24 27 0 0 1 0 0 0 0 0999 V2000 + 5.1740 10.4527 42.1836 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.9434 11.2595 43.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2958 10.8334 44.5109 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8335 11.5387 45.6194 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3393 12.7605 45.4771 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.0812 13.5267 46.7006 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.0515 13.2773 44.2012 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5022 14.4396 43.7959 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5441 14.2967 42.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9689 15.2682 41.6325 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4663 15.3793 40.7134 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8159 15.4089 39.2467 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.8862 16.4646 38.6121 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8275 16.0397 37.4090 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.8427 17.0959 36.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2902 18.6500 36.5061 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0030 19.5017 35.0637 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3703 18.1132 34.4701 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3726 16.7854 35.2113 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6342 14.6836 37.4332 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0277 14.2754 38.5682 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6143 12.9923 38.9420 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.0112 13.1276 41.9940 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3420 12.5674 43.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 1 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 6 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 6 0 0 0 + 14 20 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 15 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 12 1 0 0 0 0 + 23 9 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 2 2 0 0 0 0 + 24 7 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 27 0 0 1 0 0 0 0 0999 V2000 + 4.1429 12.9117 46.8821 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4851 12.2664 45.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0243 11.0663 45.6983 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.4245 10.3258 44.5450 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.2563 10.8065 43.3872 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.7022 10.1222 42.1668 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.6583 12.0122 43.2190 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3943 12.6994 42.0807 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6684 13.6771 42.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8469 14.5361 41.7559 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3153 14.2850 40.7178 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8497 14.8464 39.3833 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.5869 16.0774 38.9101 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1496 15.9981 37.6706 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.9931 17.1534 36.7762 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.1903 18.6304 37.0787 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9558 19.5518 35.6044 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7533 18.3318 34.9799 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9175 16.9028 35.5469 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6257 14.7628 37.4614 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6759 14.1587 38.6748 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4747 12.9600 39.0026 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4957 13.7067 43.9120 N 0 0 0 0 0 2 0 0 0 0 0 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END +$$$$ + + OpenBabel12012218223D + + 32 35 0 0 1 0 0 0 0 0999 V2000 + 4.3958 12.7229 49.2782 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3984 12.9690 47.9556 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5732 11.8767 47.2005 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6197 11.9346 45.8113 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2537 11.1923 45.1868 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1519 11.5867 43.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8017 10.6949 42.7692 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.0230 11.0955 41.6541 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.2231 10.8198 40.7589 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.2330 9.1046 41.4829 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.6813 8.7943 42.1584 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.2968 9.5856 42.8936 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3283 12.6004 43.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8787 13.1381 42.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5251 13.8650 41.8126 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0720 14.5084 40.6395 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8409 14.0228 40.0774 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.2033 14.7873 39.0952 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9787 15.0475 38.1701 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5910 15.9939 37.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8108 15.6738 36.1250 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.8366 16.5006 35.0505 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4203 17.6777 35.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5464 18.4999 34.0208 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2556 19.6241 34.0162 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9033 19.9834 35.2119 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7097 19.2056 36.4010 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0873 18.0198 36.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2624 17.1849 37.2947 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4082 12.8818 40.5280 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7355 12.6669 41.7428 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9069 12.5996 44.9451 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 1 0 0 0 + 7 12 1 0 0 0 0 + 7 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 13 6 2 0 0 0 0 + 13 32 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 18 1 6 0 0 0 + 17 30 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44.1389 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0617 11.3500 43.3540 C 0 0 2 0 0 3 0 0 0 0 0 0 + 7.4259 11.6797 42.9373 C 0 0 2 0 0 3 0 0 0 0 0 0 + 7.9548 12.1417 44.2357 C 0 0 2 0 0 3 0 0 0 0 0 0 + 8.0558 12.8055 45.2483 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.7223 12.8929 44.0948 N 0 0 2 0 0 0 0 0 0 0 0 0 + 8.3935 13.7141 42.4019 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.7866 12.5846 42.0384 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9459 12.2513 43.2104 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.5015 13.1170 42.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8227 13.1368 41.0335 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1471 14.1943 40.3854 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5624 14.7830 40.1454 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.8672 15.2747 39.0327 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2207 16.0805 38.5514 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8893 16.5879 37.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5197 15.7907 36.3479 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1100 16.2755 35.1540 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2570 17.6068 34.7959 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2059 17.9681 33.4914 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4032 19.2825 33.1792 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2354 20.0049 33.9719 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2160 19.6357 35.4024 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7892 18.3837 35.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0863 17.9308 37.0116 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5531 15.1564 41.4903 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4886 13.8278 42.4079 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3931 12.1545 44.2687 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 1 0 0 0 + 7 12 1 6 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 1 0 0 0 + 10 11 1 6 0 0 0 + 10 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 1 0 0 0 + 13 6 1 0 0 0 0 + 13 32 1 0 0 0 0 + 14 31 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 30 1 6 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 2 0 0 0 0 + 23 28 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 2 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 2 0 0 0 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37.8163 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1427 15.5205 38.9864 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4453 14.4608 39.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6189 14.0237 40.7642 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9343 14.1263 41.1009 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0459 13.3124 42.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7402 12.2716 42.3232 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1213 11.7324 43.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9823 10.6430 43.5482 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.2282 9.9860 44.6990 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.6011 10.4590 45.9860 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0182 11.6382 46.0343 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6986 12.2391 44.8413 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8342 13.3823 44.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4077 13.8181 45.8948 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5050 13.8642 43.5622 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3169 14.6544 43.4957 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.4925 13.8169 38.7166 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.1267 14.4202 37.4944 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.0268 15.7212 35.2652 N 0 0 0 0 0 2 0 0 0 0 0 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34.2527 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0236 19.4780 35.6738 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8113 18.2575 36.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9916 17.8303 37.2849 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9188 14.6526 40.9361 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8970 13.9101 41.9742 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7135 12.3026 44.6466 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 7 2 0 0 0 0 + 13 14 1 6 0 0 0 + 13 6 1 0 0 0 0 + 13 32 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 6 0 0 0 + 17 30 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 23 28 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 24 1 0 0 0 0 + 25 26 2 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 2 0 0 0 0 + 28 29 1 0 0 0 0 + 29 20 1 0 0 0 0 + 30 31 1 0 0 0 0 + 31 14 1 0 0 0 0 + 32 4 1 0 0 0 0 +M END +$$$$ + + 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C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.1035 11.6233 45.6428 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.3358 10.2520 43.6737 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5667 10.0613 42.4842 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6330 8.9299 41.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3115 8.8454 40.6448 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.5132 7.8403 40.0142 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.0440 6.8070 40.5914 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.1251 6.5852 42.0140 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.0885 7.6976 42.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1138 7.8951 43.7822 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 3 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 18 1 0 0 0 0 + 8 6 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 16 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 1 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 11 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 22 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 1 0 0 0 + 21 19 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 23 28 1 0 0 0 0 + 24 23 2 0 0 0 0 + 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C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6532 13.0422 48.2209 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5485 14.3393 47.8202 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3171 14.6270 46.5093 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2783 13.6331 45.5477 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0445 14.6624 38.0623 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0205 15.9571 37.7912 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8538 16.6480 36.6651 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0929 18.1351 36.7568 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4774 18.7006 37.8563 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4942 17.9772 38.9618 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3060 16.6431 38.8883 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 12 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 16 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 3 2 0 0 0 0 + 23 22 1 0 0 0 0 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0 0999 V2000 + 8.4442 10.1635 40.6064 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.4614 11.2046 40.3125 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0002 10.4150 40.0592 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.0465 9.4241 39.1674 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.3698 9.8950 41.6215 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9619 11.4152 42.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3452 12.1669 41.4738 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8081 13.2865 41.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6676 13.6744 43.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2627 12.8088 44.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1126 13.1487 45.3783 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9775 11.6743 43.7054 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5341 10.8784 44.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4535 9.9162 44.3116 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.0557 9.0588 45.2264 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.6298 9.1697 46.5748 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.7168 10.1336 47.0218 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.2734 10.9755 46.0545 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8223 15.0677 43.4772 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7079 15.4706 41.7028 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2591 14.3232 40.9288 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 6 0 0 0 + 3 2 1 0 0 0 0 + 3 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 12 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 2 0 0 0 0 + 9 19 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 12 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 18 1 0 0 0 0 + 14 13 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 18 17 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 21 8 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 22 24 0 0 1 0 0 0 0 0999 V2000 + 4.8245 8.6965 38.1658 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2630 9.0560 39.3872 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9158 9.4208 40.2184 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7604 9.5268 42.0817 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6850 11.2354 42.1796 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.2729 11.8834 41.1509 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8612 13.1243 41.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6894 13.6719 42.5477 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.0808 12.9778 43.7037 C 0 0 0 0 0 0 0 0 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46.5552 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.2554 15.1036 45.1248 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6633 14.2871 44.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6046 13.4575 44.5406 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.2396 12.5986 43.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1788 11.5414 44.2280 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.9881 10.7266 43.5237 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.5095 10.8202 41.9981 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6731 11.7696 41.4958 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.1783 11.5867 40.1724 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2389 10.4708 39.9993 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.1187 10.1071 40.8127 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.3318 8.2561 41.2763 N 0 0 0 0 0 1 0 0 0 0 0 0 + 2.3938 8.4529 39.9288 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1.5758 7.3682 39.6776 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.8479 7.2142 38.4259 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.3660 7.7555 37.4940 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2915 8.2928 37.9483 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9937 8.7927 39.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4459 9.4505 39.5192 C 0 0 0 0 0 2 0 0 0 0 0 0 + 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3.0697 11.9590 41.2612 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7982 13.3345 40.5071 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1.9992 13.5760 39.5700 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.6415 15.0489 39.1597 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6795 15.5793 39.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6857 15.2870 39.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7310 14.4042 40.5446 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7401 15.9721 38.9720 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0460 16.5245 37.7242 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.0726 17.2474 36.7564 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2729 17.8771 35.8501 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9008 18.6189 36.6155 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4321 17.4395 37.5229 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9551 16.5589 38.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1746 11.9290 42.7676 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.7279 11.6947 43.0551 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1545 11.5193 44.4064 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.4168 12.1797 45.4958 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3058 11.9987 45.1827 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 1 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 6 0 0 0 + 5 4 1 0 0 0 0 + 7 6 1 6 0 0 0 + 7 5 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 16 1 0 0 0 0 + 11 10 1 6 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 17 15 1 0 0 0 0 + 18 19 1 1 0 0 0 + 18 23 1 0 0 0 0 + 18 17 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 14 1 0 0 0 0 + 24 9 1 6 0 0 0 + 24 7 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 3 1 0 0 0 0 + 26 27 1 1 0 0 0 + 28 27 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 3.9775 15.0182 46.0458 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7541 15.3368 44.6518 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9139 14.4280 43.7595 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5849 13.3126 44.1850 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9326 12.3076 43.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6135 11.2385 43.8906 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1908 10.3900 43.0511 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5954 10.3253 41.8209 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7088 11.2238 41.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7588 10.9998 40.0361 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0042 10.1513 40.0053 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.1582 10.9826 39.4849 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.0308 10.0344 39.0943 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.3023 8.6036 39.0913 C 0 0 1 0 0 3 0 0 0 0 0 0 + 0.6657 8.0080 38.3935 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.3660 6.9275 38.4746 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.8965 6.4947 39.7690 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2920 7.0953 40.4604 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2064 8.1531 39.7323 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.1226 8.7827 40.3755 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3092 12.3212 42.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5671 13.3583 41.7400 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7089 14.5788 42.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4767 15.5499 42.0821 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5879 15.6335 40.7771 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 21 1 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39.8162 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9798 8.8875 38.8133 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3491 8.2499 39.4197 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.7963 7.2514 38.7842 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8646 6.7062 39.1217 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3002 6.9611 40.4937 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6601 8.1944 40.7604 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6257 8.9273 40.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0093 10.2310 40.2101 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2772 12.5138 42.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0944 13.0310 42.2168 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2129 13.8671 42.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1931 14.4089 42.2164 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8136 14.0702 41.0396 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 21 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 20 1 0 0 0 0 + 11 10 1 1 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 6 0 0 0 + 14 19 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 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0 0 0 + 8.4479 6.9400 38.4122 C 0 0 0 0 0 3 0 0 0 0 0 0 + 8.1024 6.1327 39.4279 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.5586 6.6533 40.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6863 5.8934 41.5454 O 0 0 0 0 0 1 0 0 0 0 0 0 + 7.1114 7.9739 40.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2866 8.2965 41.5019 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6492 11.5801 43.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0508 12.4588 42.5442 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6127 13.6919 42.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1459 14.5967 41.9752 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0225 14.0565 40.6321 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 6 0 0 0 + 9 22 1 0 0 0 0 + 9 8 1 0 0 0 0 + 11 21 1 0 0 0 0 + 11 10 1 1 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 20 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 18 2 0 0 0 0 + 20 21 1 0 0 0 0 + 22 5 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 3 2 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 27 26 0 0 1 0 0 0 0 0999 V2000 + 0.2466 15.9268 34.1742 C 0 0 0 0 0 1 0 0 0 0 0 0 + -0.0179 15.7477 35.3530 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2375 14.8590 36.3338 C 0 0 2 0 0 3 0 0 0 0 0 0 + -0.2297 13.6135 36.2304 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.4450 12.6807 36.8699 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.3859 13.2122 37.9501 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9940 12.4481 38.6080 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3999 12.4954 39.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1235 11.1421 40.0779 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6071 11.3007 40.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6763 11.0995 40.0576 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.8994 11.6612 40.7408 N 0 0 0 0 0 1 0 0 0 0 0 0 + 6.6693 13.2782 41.7656 C 0 0 0 0 0 15 0 0 0 0 0 0 + 5.6118 12.7183 42.6529 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.4836 12.4756 44.0471 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9638 12.4889 44.5608 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.7517 12.2055 45.9147 O 0 0 0 0 0 0 0 0 0 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OpenBabel12012218223D + + 27 30 0 0 1 0 0 0 0 0999 V2000 + 0.3135 6.4795 36.5573 C 0 0 0 0 0 1 0 0 0 0 0 0 + 0.1965 6.6413 37.9297 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0143 7.6679 38.3095 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.0003 7.4728 39.7782 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.5038 8.5295 40.2694 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5657 9.2319 39.5211 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.4473 10.1772 39.7320 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9496 9.9347 39.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8969 10.9358 40.3855 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9644 11.4210 41.5755 C 0 0 1 0 0 3 0 0 0 0 0 0 + 7.0362 10.8682 42.1453 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.2116 10.9578 43.6933 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1630 11.6936 44.2054 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3013 12.7256 43.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4285 13.6225 44.0637 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4937 14.3088 43.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7810 15.1916 44.1042 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0652 15.0843 45.6615 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4912 14.2160 42.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7068 14.9754 41.4831 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8677 14.6424 40.0837 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2222 13.2738 41.3858 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1384 12.4708 42.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4454 8.7867 39.6663 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6855 8.1592 38.7862 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1789 8.4883 38.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2789 7.9787 37.8214 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 6 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 5 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 1 6 0 0 0 + 10 23 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 1 0 0 0 0 + 16 15 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 16 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 19 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 14 2 0 0 0 0 + 24 8 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 2 0 0 0 0 + 26 6 1 0 0 0 0 + 27 3 1 0 0 0 0 + 27 26 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 28 30 0 0 1 0 0 0 0 0999 V2000 + 5.6650 10.0201 45.9784 C 0 0 0 0 0 15 0 0 0 0 0 0 + 5.7785 9.2673 44.4092 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5059 9.7940 43.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8829 10.4799 43.7325 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0029 11.4957 43.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6859 12.5966 43.2865 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.0978 13.1836 42.2656 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4700 13.1790 41.0719 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.5704 12.1960 40.8927 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8253 12.0225 40.1982 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.1473 13.5838 40.4861 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.2563 13.8818 41.4330 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9607 15.2457 40.9007 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.6068 15.7466 39.6203 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1444 16.8684 38.9803 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7347 16.8601 37.9056 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8071 17.5906 36.9552 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.3494 17.4809 35.6781 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.2005 16.6563 35.7397 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.9796 15.7213 36.9398 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.5486 16.0593 38.1815 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.1643 15.4107 39.2443 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.6358 14.3759 40.0459 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.4509 11.3972 41.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0436 10.5304 41.2893 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4186 9.7374 42.0951 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.4731 8.8432 41.3279 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7421 8.7530 40.2914 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 24 1 0 0 0 0 + 11 10 1 1 0 0 0 + 11 12 1 0 0 0 0 + 13 14 1 6 0 0 0 + 13 12 1 0 0 0 0 + 16 21 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 20 1 6 0 0 0 + 21 22 1 0 0 0 0 + 22 14 1 6 0 0 0 + 22 23 1 0 0 0 0 + 23 11 1 0 0 0 0 + 23 13 1 0 0 0 0 + 24 5 2 0 0 0 0 + 25 24 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 3 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 27 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 31 0 0 1 0 0 0 0 0999 V2000 + 4.4077 12.5341 46.9476 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5921 11.4371 46.0353 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6353 11.5394 44.8899 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.0000 12.3977 44.6819 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1311 13.0661 43.4733 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.8259 13.9533 42.8225 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.4415 13.8300 41.0910 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2675 12.9100 40.1746 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4518 12.9147 40.9804 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.1896 13.2133 40.6482 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.1638 12.2165 40.5556 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5955 11.2879 41.0298 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.0183 11.6895 42.1264 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.0954 10.3791 41.6942 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6158 11.4071 43.3067 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.4461 12.7879 42.4702 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.3947 9.8558 42.0452 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.0676 8.6128 42.4940 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.4895 8.7019 43.8689 N 0 0 0 0 0 2 0 0 0 0 0 0 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C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.9537 13.7578 41.4946 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.9136 14.2986 42.3260 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.8370 14.7195 41.9488 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5076 14.1838 40.2501 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 6 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 1 0 0 0 + 7 22 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 22 1 0 0 0 0 + 10 9 2 0 0 0 0 + 12 16 1 6 0 0 0 + 12 13 1 0 0 0 0 + 14 20 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 12 1 0 0 0 0 + 15 13 1 0 0 0 0 + 16 11 1 0 0 0 0 + 17 15 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 5 1 0 0 0 0 + 23 22 1 0 0 0 0 + 23 24 2 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 28 31 0 0 0 0 0 0 0 0999 V2000 + 3.2397 14.6271 46.1058 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.1111 14.8068 44.6771 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8340 13.8366 44.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3981 12.7915 44.7038 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0359 11.7858 44.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6514 10.7479 44.7060 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.3484 9.7785 44.1631 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5673 9.9210 42.7840 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.8889 10.8331 41.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0708 10.7354 40.5086 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1030 10.0035 39.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7875 10.4240 39.5617 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8927 9.6149 38.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4847 10.0230 38.8940 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.7119 9.2805 37.9772 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.1653 8.0542 37.4643 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3826 7.5489 37.9285 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3291 8.3353 38.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5886 7.9232 38.6437 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4416 8.7393 39.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7514 8.2738 39.5364 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7648 7.4173 40.6475 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.1531 7.5319 38.4228 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.1105 11.8424 42.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4806 12.8994 41.9180 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8971 13.9237 42.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3500 14.9644 42.0126 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6264 14.9737 40.6262 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 24 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 13 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 11 2 0 0 0 0 + 21 22 1 0 0 0 0 + 23 21 1 0 0 0 0 + 24 5 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 3 2 0 0 0 0 + 27 26 1 0 0 0 0 + 28 27 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 30 34 0 0 1 0 0 0 0 0999 V2000 + -1.4087 12.2615 35.9819 C 0 0 0 0 0 1 0 0 0 0 0 0 + -0.0093 12.5727 36.3236 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.0144 12.9030 36.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5267 14.1473 36.8927 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5919 15.1340 35.9349 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1834 16.4264 36.2122 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8188 16.7480 37.4808 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6144 15.6910 38.2713 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2076 14.4027 37.9769 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3174 13.1046 38.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1062 12.6952 39.4488 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3739 11.3484 39.7476 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.9616 10.6981 40.6711 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8458 10.9989 41.6655 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.6875 10.1443 41.6404 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.4090 10.1505 42.5870 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9341 10.8649 43.6654 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1144 11.8055 43.7782 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7621 12.5841 44.8507 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3270 13.8108 44.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0768 14.5631 45.8208 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1160 14.2201 47.0019 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1267 14.2268 43.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0944 15.6082 43.4301 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2096 16.0163 42.2472 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1769 13.2361 42.6995 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6899 12.0152 42.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0892 10.4392 38.9836 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.5997 10.8994 38.6267 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.5519 12.3261 38.0651 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 30 1 0 0 0 0 + 4 9 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 6 0 0 0 + 14 13 1 1 0 0 0 + 14 27 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 19 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 23 20 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 23 2 0 0 0 0 + 27 18 2 0 0 0 0 + 28 12 1 0 0 0 0 + 29 28 1 0 0 0 0 + 30 10 1 0 0 0 0 + 30 29 1 6 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 26 0 0 1 0 0 0 0 0999 V2000 + 3.3571 14.5639 45.6684 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.1131 14.6180 44.2170 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7001 13.6391 43.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4671 12.9013 44.1480 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.2599 11.9498 43.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2011 11.0935 44.1808 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.2033 10.3652 43.5951 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1937 10.4907 42.2043 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.3028 11.1163 41.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8934 10.7953 39.9287 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3389 9.5693 39.7130 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.8087 9.1040 40.1383 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.7571 7.3147 40.8421 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2652 6.8728 39.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6189 5.7791 38.9742 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5194 5.9255 37.4829 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4441 6.7019 37.6464 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6415 7.3243 39.0025 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.2435 8.8706 39.1113 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0808 11.8018 42.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1761 12.4674 41.5778 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5293 13.4613 42.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6328 14.0755 41.7106 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1473 13.7450 40.4624 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 20 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 1 6 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 6 0 0 0 + 18 14 1 0 0 0 0 + 19 11 1 0 0 0 0 + 20 5 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 3 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 27 27 0 0 0 0 0 0 0 0999 V2000 + 6.4796 11.6973 47.8941 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.2120 11.7435 47.2967 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.7450 10.6066 46.4231 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.7539 8.5684 46.0946 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6103 8.4097 45.2968 C 0 0 0 0 0 3 0 0 0 0 0 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0 0 0 2 0 0 0 0 0 0 + 5.5904 11.9836 45.4893 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5738 10.9241 45.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 3 0 0 0 0 + 6 27 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 7 2 0 0 0 0 + 9 25 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 24 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 20 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 23 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 20 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 11 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 3 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 29 32 0 0 1 0 0 0 0 0999 V2000 + 7.3777 9.0473 39.5160 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.7355 8.7580 40.5125 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.3611 10.0654 41.2040 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4488 9.9631 42.5808 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.2715 10.9926 43.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4191 11.8673 43.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6870 13.0534 43.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4276 13.7303 44.7150 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0651 14.9074 44.4270 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8320 15.2902 43.0182 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8071 14.4215 42.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3643 14.7538 40.8232 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9444 13.8231 39.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2342 14.0439 38.8084 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2025 15.4156 38.5307 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.1561 12.6258 40.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6850 11.6686 39.3514 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3562 10.5452 39.5200 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.0031 12.3769 41.2836 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2235 13.2705 42.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0452 11.0086 44.2879 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.9399 9.6000 44.8512 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.4292 8.6422 44.2621 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.3101 8.6632 43.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2836 7.3262 42.9056 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.3861 6.6194 44.1269 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.3179 7.3684 44.6997 N 0 0 1 0 0 0 0 0 0 0 0 0 + 6.8268 6.3683 45.3282 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.3796 5.7798 44.7952 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 6 0 0 0 + 4 24 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 21 1 0 0 0 0 + 7 6 2 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 20 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 16 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 19 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 7 1 0 0 0 0 + 21 22 1 0 0 0 0 + 23 24 1 6 0 0 0 + 23 27 1 0 0 0 0 + 23 22 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 27 1 0 0 0 0 + 26 29 1 0 0 0 0 + 27 28 1 1 0 0 0 + 29 28 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 27 28 0 0 1 0 0 0 0 0999 V2000 + 8.4803 10.4447 46.1018 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.2655 9.2818 45.1385 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.8167 9.8576 45.6858 N 0 0 1 0 0 0 0 0 0 0 0 0 + 5.4773 9.7107 46.6504 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9550 10.5974 46.5099 C 0 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12.6294 43.4752 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.7671 12.1332 44.3708 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5813 10.9077 44.9139 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 27 1 1 0 0 0 + 3 5 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 1 0 0 0 + 6 27 1 6 0 0 0 + 6 5 1 0 0 0 0 + 7 26 1 1 0 0 0 + 7 6 1 0 0 0 0 + 10 9 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 1 0 0 0 + 15 24 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 1 0 0 0 + 17 20 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 23 1 0 0 0 0 + 20 21 1 6 0 0 0 + 21 22 1 0 0 0 0 + 24 11 1 6 0 0 0 + 24 23 1 0 0 0 0 + 25 9 1 6 0 0 0 + 25 26 1 0 0 0 0 + 25 7 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 26 26 0 0 1 0 0 0 0 0999 V2000 + 4.4207 13.4154 47.5744 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3002 13.6357 46.6277 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5987 12.9627 45.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2158 11.8646 45.3271 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.4555 11.4974 43.9882 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2242 10.5465 44.1399 C 0 0 0 0 0 2 0 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44.8712 C 0 0 0 0 0 15 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 22 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 1 6 0 0 0 + 13 12 1 0 0 0 0 + 13 14 1 1 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 17 1 6 0 0 0 + 18 13 1 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 1 0 0 0 + 20 11 1 0 0 0 0 + 22 23 2 0 0 0 0 + 22 5 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 27 30 0 0 1 0 0 0 0 0999 V2000 + 5.4392 10.7019 46.9074 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.2914 10.3628 46.0033 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4355 10.5496 44.6661 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.0103 11.2298 44.1040 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.1053 11.7784 42.6664 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.9036 12.3232 41.6282 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.9469 12.1939 40.1886 N 0 0 0 0 0 1 0 0 0 0 0 0 + 5.1671 11.5217 39.5726 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5586 11.7263 40.5695 C 0 0 0 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11.0733 41.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4374 10.9416 40.3520 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2745 10.3086 39.6596 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0924 10.9448 39.1400 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.7594 10.3488 38.8234 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9572 8.7929 39.0419 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.0887 7.7143 38.8603 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.0746 6.7679 38.1467 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3115 6.7981 37.4217 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2627 7.4310 38.0087 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2092 8.2398 39.1328 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.3091 8.8913 39.7205 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7474 12.2256 42.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9864 13.2386 41.5423 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4889 14.3377 42.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0428 15.3445 41.5866 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4130 15.2607 40.1639 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 22 1 0 0 0 0 + 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11.1215 39.6785 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.6127 10.6636 38.9293 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.8656 11.4494 38.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2443 11.0786 37.7534 C 0 0 0 0 0 3 0 0 0 0 0 0 + -0.8949 11.9561 36.9748 C 0 0 0 0 0 3 0 0 0 0 0 0 + -0.3379 13.2081 36.6400 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.6696 13.6508 37.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3095 14.8711 36.8561 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0171 15.4263 35.8511 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.7820 16.6964 35.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5564 17.0478 34.5755 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.7337 18.2662 34.2924 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4491 19.2994 34.9284 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7728 18.9553 35.6671 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4337 17.7180 36.2062 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.2801 12.7667 38.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1238 13.0837 38.7124 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5109 12.2578 42.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4516 12.8468 42.9681 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7728 12.8255 44.4560 C 0 0 0 0 0 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4.3455 19.6793 35.4943 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4952 19.7831 36.6269 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4612 18.8937 37.1400 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0283 14.6796 39.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9641 14.3579 39.6707 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9522 12.0723 41.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7142 10.9025 42.1094 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.1343 10.2818 43.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7733 8.8950 43.0577 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4656 8.7665 41.7653 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 29 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 1 0 0 0 + 11 12 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 1 0 0 0 + 18 27 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 1 0 0 0 + 21 26 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 14 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0 0 1 0 0 3 0 0 0 0 0 0 + 2.3258 14.4856 38.4033 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.8579 13.7552 39.8118 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.8001 13.6588 40.9025 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.4917 13.2642 41.9606 C 0 0 2 0 0 3 0 0 0 0 0 0 + 7.6005 12.9134 43.0910 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.4894 12.5212 42.3131 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.3464 11.5434 43.3493 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9693 10.4750 43.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0820 9.9892 44.2055 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0045 10.4559 45.6170 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 1 0 0 0 + 3 24 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 6 0 0 0 + 5 22 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 11 1 0 0 0 0 + 16 17 1 6 0 0 0 + 17 8 1 0 0 0 0 + 18 6 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 21 1 6 0 0 0 + 22 23 1 6 0 0 0 + 24 23 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 26 29 0 0 0 0 0 0 0 0999 V2000 + 2.4374 14.9833 40.6011 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.8986 15.1402 41.9165 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4897 14.1273 42.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7502 13.0019 41.7366 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5836 11.9777 42.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1619 10.9163 41.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8669 10.8432 39.9664 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4355 10.2916 39.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1011 10.8372 39.5534 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.2065 10.2466 39.0844 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4546 8.9691 38.6829 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5817 8.1800 37.9496 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.5465 7.0339 37.7518 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.6510 6.2701 37.9618 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7437 6.8541 38.6295 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4547 8.2893 38.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6860 8.9030 39.4152 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.9496 10.1314 41.9852 C 0 0 0 0 0 3 0 0 0 0 0 0 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37.3919 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.6783 12.4078 37.5917 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5875 11.7579 38.4223 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3979 10.4496 38.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2716 9.8294 38.0114 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.1519 8.4995 38.0962 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.9606 7.7782 38.9779 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0189 8.4558 39.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8562 7.6863 40.5294 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8527 8.3117 41.2281 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0480 9.6957 41.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0099 10.3571 41.9607 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5331 10.7149 43.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9478 10.0255 44.3371 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.4660 10.2793 45.6353 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8098 11.3608 45.8346 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4451 12.2206 44.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7143 13.3849 45.0540 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4192 14.2093 44.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6982 15.3995 44.2564 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4897 15.5675 45.7080 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7452 13.9207 42.7537 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4648 14.8082 41.7218 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6546 14.2409 40.4305 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4405 12.7591 42.5285 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7720 11.8945 43.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2918 10.3899 40.1735 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2590 9.8261 39.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 28 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 26 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 2 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 21 1 0 0 0 0 + 22 19 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 22 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 17 1 0 0 0 0 + 27 11 2 0 0 0 0 + 28 8 2 0 0 0 0 + 28 27 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 27 30 0 0 1 0 0 0 0 0999 V2000 + 3.3490 16.0178 46.4209 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5256 14.9991 45.7645 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2559 14.8319 44.2651 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8895 13.8673 43.7437 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3053 12.8883 44.6808 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1840 11.9374 44.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9769 11.2591 45.1548 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.8336 10.4819 45.0201 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1560 10.3357 43.7202 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.4850 11.0364 42.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1464 10.8757 41.2326 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0979 9.9342 40.4609 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.1402 10.3803 39.6172 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0199 9.6609 38.9363 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2645 8.4280 38.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1941 7.4774 37.7664 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.5770 6.2798 37.5903 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.1066 5.7586 38.6336 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.3438 6.5064 39.6210 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.9542 7.8320 39.7004 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5554 8.6188 40.7607 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3408 11.7693 43.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4242 12.4986 42.0653 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7920 13.5793 42.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1029 14.3442 41.7024 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7319 13.7293 40.3887 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1455 14.5914 39.4787 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 22 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 21 1 0 0 0 0 + 12 11 1 6 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 20 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 22 6 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 4 2 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 26 29 0 0 1 0 0 0 0 0999 V2000 + 2.0049 15.4755 40.1900 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.6542 14.4309 40.7694 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9758 14.7984 42.0395 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8051 14.0016 42.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4584 12.9481 42.0500 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.3753 12.1400 42.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3213 11.2436 42.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2466 11.0964 40.5103 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0408 10.1561 40.0426 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.4681 10.0570 40.4444 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4964 8.3478 41.0799 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2961 8.1558 39.6941 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4084 7.1390 39.1506 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4071 6.5912 37.8838 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5935 6.7789 37.1461 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4869 7.5082 37.8616 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3331 8.3461 39.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4348 9.1320 39.7157 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.0729 10.5287 42.7521 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.2355 10.7042 43.9194 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3511 11.4659 44.6185 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.4909 12.3296 43.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6648 13.2379 44.6477 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8338 14.0334 44.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1631 14.8792 44.7269 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4737 14.8739 46.1631 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 24 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 22 1 0 0 0 0 + 7 6 2 0 0 0 0 + 7 19 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 1 0 0 0 + 10 11 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 16 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 12 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 9 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 22 21 2 0 0 0 0 + 22 23 1 0 0 0 0 + 24 23 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 29 33 0 0 1 0 0 0 0 0999 V2000 + -2.1360 13.4269 34.1320 C 0 0 0 0 0 1 0 0 0 0 0 0 + -0.6091 13.4379 34.7581 C 0 0 0 0 0 2 0 0 0 0 0 0 + -1.3164 12.5814 36.0024 C 0 0 0 0 0 2 0 0 0 0 0 0 + -0.4788 12.6638 37.0903 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3147 11.6888 37.5951 C 0 0 2 0 0 3 0 0 0 0 0 0 + -1.3347 11.0194 37.5702 C 0 0 0 0 0 2 0 0 0 0 0 0 + -1.5847 10.3926 38.0762 C 0 0 0 0 0 2 0 0 0 0 0 0 + -0.4924 9.8639 38.8241 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.3510 10.9430 39.3160 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.1680 11.0355 40.8909 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4509 11.7011 40.8533 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7232 11.6275 39.5966 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.2752 11.2673 39.4686 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0244 12.5883 39.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9969 13.4470 38.2992 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.6857 14.6429 38.3880 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9654 15.1292 39.3889 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.7519 14.4008 40.7995 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3772 14.5837 42.2284 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.2369 13.3423 43.2778 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.0602 13.3933 44.8775 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7959 14.6018 45.9157 C 0 0 0 0 0 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0 0 0 0 0999 V2000 + 2.3812 12.6995 44.7287 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7260 11.6015 44.7137 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3922 10.5254 43.0049 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1304 11.8602 42.9279 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2928 11.5843 42.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0540 12.6083 41.6466 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5510 13.6712 40.8263 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3018 14.6136 41.4500 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.9735 15.3410 42.0137 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6359 15.7560 41.6806 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4097 15.8099 39.8511 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.8340 15.9681 38.7926 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7462 15.7974 37.8904 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.1903 15.5327 36.8034 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.1381 15.6073 35.8714 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.3193 15.8324 36.4285 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.6989 15.1680 37.7763 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4436 15.4830 38.6885 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.7533 15.1948 39.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4372 14.4186 40.7840 C 0 0 1 0 0 3 0 0 0 0 0 0 + 7.1902 12.3720 41.5765 C 0 0 0 0 0 3 0 0 0 0 0 0 + 8.0792 11.4892 42.6136 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4704 10.7167 43.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8743 10.0976 44.5188 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.0393 10.8632 43.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3463 9.8868 43.9056 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1141 9.7519 43.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9497 8.7307 44.2795 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2529 8.0813 45.1752 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 27 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 25 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 6 0 0 0 + 8 9 1 0 0 0 0 + 10 9 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 17 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 14 1 0 0 0 0 + 18 17 1 6 0 0 0 + 18 12 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 11 2 0 0 0 0 + 20 19 1 6 0 0 0 + 20 8 1 0 0 0 0 + 20 10 1 0 0 0 0 + 21 6 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 25 23 2 0 0 0 0 + 25 26 1 0 0 0 0 + 27 26 2 0 0 0 0 + 27 28 1 0 0 0 0 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43.7743 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2 29 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 8 1 0 0 0 0 + 11 21 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 20 1 0 0 0 0 + 13 19 2 0 0 0 0 + 14 19 1 0 0 0 0 + 15 17 3 0 0 0 0 + 18 14 3 0 0 0 0 + 20 19 1 6 0 0 0 + 20 21 1 0 0 0 0 + 21 9 1 1 0 0 0 + 22 7 1 1 0 0 0 + 22 31 1 0 0 0 0 + 23 22 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 1 0 0 0 + 24 27 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 30 1 0 0 0 0 + 27 28 1 1 0 0 0 + 31 4 1 0 0 0 0 + 31 30 1 1 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 32 33 0 0 1 0 0 0 0 0999 V2000 + 0.8224 6.8152 34.5542 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.1968 6.5376 35.1480 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.9991 6.2961 36.4906 O 0 0 0 0 0 1 0 0 0 0 0 0 + 3.6355 6.5964 36.4827 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1156 5.6313 36.2059 O 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5622 6.6601 37.8755 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2685 7.7683 38.5661 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0447 8.0584 39.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8722 7.0389 40.0413 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.1441 7.6583 40.9833 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.9119 8.7176 41.4758 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0634 9.7581 40.8308 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.3581 11.1657 40.6264 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6238 12.1595 39.8976 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.1022 11.3094 39.4217 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2308 12.3333 39.3843 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5640 13.0844 40.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0219 13.1618 39.7809 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.3324 13.2626 41.3195 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9458 13.5871 42.0853 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4340 14.2474 42.0663 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.1986 15.3087 42.6780 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4422 16.0950 42.7651 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.1076 17.0787 43.5905 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4978 16.8958 45.0362 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.9863 16.2660 41.2230 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.2600 17.2240 40.7133 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0450 17.0019 39.4116 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.1910 15.0312 40.4341 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8329 14.0524 41.0804 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.5337 10.2637 39.5479 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3114 9.4386 39.8052 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 32 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 13 1 6 0 0 0 + 12 11 1 0 0 0 0 + 14 18 1 1 0 0 0 + 14 13 1 0 0 0 0 + 15 31 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 20 1 6 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 6 0 0 0 + 24 25 1 0 0 0 0 + 26 27 1 6 0 0 0 + 26 23 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 30 1 0 0 0 0 + 29 26 1 0 0 0 0 + 30 17 1 6 0 0 0 + 30 21 1 0 0 0 0 + 31 32 1 0 0 0 0 + 32 12 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 29 32 0 0 1 0 0 0 0 0999 V2000 + 3.0262 15.6400 45.1356 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.9047 15.7185 43.6767 O 0 0 0 0 0 0 0 0 0 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+ 3.1245 14.5866 46.0498 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.0931 14.8628 44.6051 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7078 13.8946 43.8791 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3571 12.8417 44.4753 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9123 11.8105 43.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5061 10.7175 44.3839 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.0652 9.6826 43.7760 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0035 9.6874 42.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8842 8.7283 41.7907 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.4332 10.6883 41.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6116 10.6546 40.3506 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3658 10.0312 39.6568 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5476 8.9389 39.0764 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6279 8.4425 38.2773 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5657 9.4020 37.8531 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6694 9.0944 37.0131 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.1680 9.3506 37.2545 C 0 0 0 0 0 3 0 0 0 0 0 0 + -0.0852 9.7750 38.1182 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.8358 10.2663 38.9117 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1598 10.3070 38.6584 C 0 0 0 0 0 0 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6.1418 10.9423 45.2357 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9228 10.9671 43.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4945 10.0012 42.9364 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2216 10.0820 41.6148 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.3494 10.9281 41.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0869 10.7866 39.6487 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8760 10.0828 39.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0445 8.7731 38.8830 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9619 7.9052 38.6367 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1.7703 8.6642 38.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7690 7.9437 37.8561 C 0 0 0 0 0 3 0 0 0 0 0 0 + -0.4920 8.3980 37.8437 C 0 0 0 0 0 3 0 0 0 0 0 0 + -0.7060 9.5646 38.2375 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.2910 10.3203 38.6677 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.4763 9.8964 38.7963 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6366 10.6068 39.1545 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8192 11.9593 41.8788 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0475 13.0041 41.3579 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6419 14.0490 42.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9182 15.0882 41.6594 O 0 0 0 0 0 0 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46.8118 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4528 12.6080 45.8261 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0509 12.0928 44.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1418 11.3680 44.6371 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5488 10.9383 43.4737 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.9793 11.2052 42.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9980 10.6026 40.6449 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1946 9.3153 40.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0490 8.7851 40.2888 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1979 7.1845 40.9787 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.5078 6.7466 41.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1242 5.7166 41.4787 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.9178 4.9944 40.9332 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.4662 5.5324 40.2410 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.5088 6.9858 40.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8907 7.3996 39.5087 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4042 7.5455 40.6227 C 0 0 2 0 0 3 0 0 0 0 0 0 + 7.3034 8.7816 40.6854 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8511 12.0064 42.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1684 12.3294 41.0110 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4576 13.4580 40.9849 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6331 13.7645 39.8924 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7949 12.9466 38.8013 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4335 14.2446 42.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9556 15.4524 42.0150 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0554 16.1906 43.1392 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7984 13.6627 43.3695 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5626 12.5639 43.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 19 2 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 16 1 1 0 0 0 + 18 19 1 0 0 0 0 + 18 12 1 0 0 0 0 + 20 7 2 0 0 0 0 + 20 29 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 22 25 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 28 2 0 0 0 0 + 26 25 1 0 0 0 0 + 26 27 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 4 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 30 33 0 0 1 0 0 0 0 0999 V2000 + 2.9000 15.3182 45.4729 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.9199 15.3385 44.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4650 14.2062 43.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9860 13.2825 44.4817 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6303 12.1967 44.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2894 11.3779 44.9734 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.8592 10.3471 44.6688 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.7421 10.1618 43.5741 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8734 10.6551 42.6024 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.3715 10.2403 40.9086 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9343 10.2357 40.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1666 11.0098 39.5426 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.6632 10.6828 39.3077 C 0 0 0 0 0 3 0 0 0 0 0 0 + 8.3370 9.5329 39.7856 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6184 9.0194 39.7561 C 0 0 0 0 0 2 0 0 0 0 0 0 + 9.8722 7.6494 39.9640 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.8219 6.6854 39.4826 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.8312 7.2077 39.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0382 6.2408 40.3537 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7490 5.2699 39.0837 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.2259 4.5203 40.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6007 5.0815 40.3925 N 0 0 0 0 0 1 0 0 0 0 0 0 + 6.3209 3.7690 40.5664 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6560 8.5968 40.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5685 9.0044 40.7443 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5851 11.9201 42.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9495 12.8562 41.8342 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4408 14.0192 42.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9301 14.8423 41.4137 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9714 14.5074 40.0514 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 6 0 0 0 + 9 26 1 0 0 0 0 + 9 8 1 0 0 0 0 + 11 25 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 24 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 24 2 0 0 0 0 + 18 19 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 23 2 0 0 0 0 + 24 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37.6170 C 0 0 0 0 0 2 0 0 0 0 0 0 + -0.5029 7.9853 36.9105 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.5185 7.0724 36.8909 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9819 7.2494 37.5238 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0061 8.5873 38.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0493 8.9573 38.6683 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3994 11.7514 41.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8524 12.9534 40.9837 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6357 14.0804 41.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1689 15.1784 41.2615 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9764 15.0813 39.8397 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7004 13.9891 43.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3760 15.0378 43.9040 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4781 14.7851 45.3231 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1926 12.7779 43.7081 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5623 11.6929 42.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 18 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 16 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 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41.0534 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7363 14.3254 42.0373 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2416 13.6471 41.9836 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9357 11.9016 45.8035 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7253 12.2292 46.9629 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.1924 12.2259 48.0375 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 28 1 0 0 0 0 + 6 5 1 1 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 1 6 0 0 0 + 10 8 1 0 0 0 0 + 10 26 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 25 1 0 0 0 0 + 18 22 1 0 0 0 0 + 19 21 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 18 1 0 0 0 0 + 23 22 1 0 0 0 0 + 25 24 2 0 0 0 0 + 25 12 1 0 0 0 0 + 27 26 1 6 0 0 0 + 27 6 1 0 0 0 0 + 27 28 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 30 33 0 0 1 0 0 0 0 0999 V2000 + 0.5366 10.8956 36.1381 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.4949 11.2486 37.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8910 11.1244 38.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4841 11.4942 39.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3020 11.0751 40.3105 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4051 11.5296 41.6163 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8257 12.7031 41.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0271 13.5122 43.1297 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8964 12.9607 44.0478 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.1631 12.4210 43.7026 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6731 11.6355 44.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6787 10.6089 44.3242 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.0809 9.9845 45.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4952 9.7771 45.4085 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.6828 10.2859 46.7400 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.7014 11.1025 46.9141 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1407 11.8196 45.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1807 12.5710 46.1269 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5659 13.0705 45.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5110 13.3264 45.0645 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3577 13.2642 40.7622 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5240 14.0448 40.7639 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8641 14.7537 39.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8440 15.7092 39.8523 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7339 15.3580 40.4731 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9083 14.8169 38.9653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9779 15.9355 38.2995 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7348 15.9949 37.3572 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.0930 13.6831 38.6965 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9089 12.8030 39.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 3 0 0 0 0 + 3 4 1 0 0 0 0 + 4 30 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 1 0 0 0 + 9 19 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 17 1 0 0 0 0 + 12 11 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 15 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 22 1 0 0 0 0 + 21 7 2 0 0 0 0 + 23 24 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 25 1 0 0 0 0 + 26 23 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 26 2 0 0 0 0 + 29 30 1 0 0 0 0 + 30 21 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 34 37 0 0 1 0 0 0 0 0999 V2000 + 7.1916 5.6677 37.0865 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.8915 6.6001 37.5236 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0378 7.4326 37.8664 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.9357 8.5453 38.5573 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8603 9.3372 38.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8432 8.8787 37.5092 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9066 9.8260 37.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0393 9.6536 36.2331 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.0168 10.7541 35.7352 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.1267 11.9394 36.3500 C 0 0 1 0 0 3 0 0 0 0 0 0 + 0.3683 12.8840 35.7509 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3782 13.5218 36.8047 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.7254 11.9178 37.5509 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8863 11.0506 37.7266 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.8688 11.3689 38.6131 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8489 10.4879 38.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7928 10.9296 39.9418 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4483 10.8376 41.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8227 9.5982 41.8503 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.6474 9.2003 43.1524 N 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41.7201 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0969 15.3821 40.1595 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.8936 14.7552 43.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3593 15.3460 44.3231 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5707 15.2158 45.6931 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.6913 13.8233 43.6429 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1471 12.7652 43.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 28 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 1 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 13 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 11 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 9 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 21 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 + 25 27 2 0 0 0 0 + 26 25 1 0 0 0 0 + 28 37 1 0 0 0 0 + 29 28 1 0 0 0 0 + 29 30 2 0 0 0 0 + 30 33 1 0 0 0 0 + 31 30 1 0 0 0 0 + 32 31 1 0 0 0 0 + 33 36 2 0 0 0 0 + 33 34 1 0 0 0 0 + 34 35 1 0 0 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37.4858 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1564 10.2849 38.1967 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3976 12.9278 41.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6569 14.1021 40.7558 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5061 15.0125 41.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0770 15.6099 41.4475 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0126 16.1862 39.9220 C 0 0 0 0 0 15 0 0 0 0 0 0 + 3.8373 14.8837 42.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3974 15.5534 44.0400 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8412 15.3302 45.3323 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4863 13.6400 43.2367 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8261 12.7189 42.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 20 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 14 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 12 1 0 0 0 0 + 19 10 1 0 0 0 0 + 20 29 1 0 0 0 0 + 21 20 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 25 1 0 0 0 0 + 23 22 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39.0589 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.9669 10.4737 39.5641 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8301 12.3678 42.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1327 13.1894 41.8611 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1161 14.0877 42.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4228 14.8746 41.3970 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6353 14.6394 40.1217 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.0842 14.3308 43.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0562 15.2396 44.0641 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0837 15.4022 45.4285 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.6679 13.4665 44.4928 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5268 12.4820 44.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 19 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 17 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 1 1 0 0 0 + 13 12 1 0 0 0 0 + 13 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 17 16 1 6 0 0 0 + 17 18 1 0 0 0 0 + 18 8 1 0 0 0 0 + 19 28 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 24 1 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46.4882 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.8495 9.5794 46.0783 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2281 12.2937 42.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9122 13.3680 43.2690 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5686 14.5751 42.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0958 15.5360 43.5485 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3940 15.4499 44.9297 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 27 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 25 1 0 0 0 0 + 6 18 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 16 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 8 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 23 1 0 0 0 0 + 25 20 2 0 0 0 0 + 25 26 1 0 0 0 0 + 27 26 2 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 4.0315 15.8351 40.8689 C 0 0 0 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10.3168 43.6557 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.8032 9.3198 43.5537 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.1481 10.0536 44.4851 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5269 12.1768 42.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1690 12.8047 43.8193 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8130 14.1610 43.8419 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6482 14.6270 45.1067 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7111 13.8887 46.2249 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 6 0 0 0 + 3 26 1 0 0 0 0 + 4 1 1 6 0 0 0 + 4 5 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 6 0 0 0 + 5 24 1 0 0 0 0 + 6 18 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 11 10 1 6 0 0 0 + 11 16 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 1 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 + 15 14 1 6 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 1 0 0 0 + 17 9 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 24 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 23 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 2 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 29 32 0 0 0 0 0 0 0 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39.1737 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2894 12.2844 41.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8470 13.5722 41.5074 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7724 14.4182 42.6027 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4956 15.6676 42.4135 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0114 15.9310 40.9043 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8878 13.9952 43.8602 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7815 14.7110 44.9238 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9781 14.1346 46.1720 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4649 12.7000 43.9985 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7283 11.9224 42.9058 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 7 19 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 18 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 16 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 16 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 12 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 28 1 0 0 0 0 + 20 19 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 24 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 27 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48.3392 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.8637 11.9574 47.2513 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9849 11.7141 45.8566 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5886 11.5238 44.8957 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7559 11.4286 43.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3553 10.4450 42.9953 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3990 10.3259 41.7348 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8172 11.1856 40.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8999 10.9658 39.3326 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8229 10.2678 38.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0868 8.9026 38.5288 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9042 8.1868 37.9762 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.8689 9.0541 37.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0342 8.3535 36.5648 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0172 8.9071 36.1101 C 0 0 1 0 0 3 0 0 0 0 0 0 + -1.2703 8.6168 35.2131 C 0 0 0 0 0 1 0 0 0 0 0 0 + -0.5693 9.8386 36.8450 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.2046 10.6011 37.6640 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.6731 10.2347 37.6497 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.6879 10.9108 38.2283 C 0 0 0 0 0 3 0 0 0 0 0 0 + 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C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0321 11.3782 38.4408 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9488 9.9601 41.4191 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1305 10.0293 42.7397 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7924 11.0808 43.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9086 10.9885 44.7872 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5892 11.0955 45.6766 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9915 11.9752 46.8110 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.0573 9.9690 46.5202 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3030 12.2404 42.7824 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9984 13.3864 43.4920 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6929 14.5519 42.8375 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2653 15.6560 43.5901 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4461 15.6029 44.9436 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 28 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 26 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 19 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 17 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 1 0 0 0 + 13 12 1 0 0 0 0 + 13 15 1 0 0 0 0 + 15 16 1 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7.2563 36.9611 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1801 6.4018 35.7281 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.1704 7.8711 37.6400 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.6616 9.0199 38.2705 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0806 9.1266 38.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8004 10.1833 38.9406 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5899 12.2437 41.9865 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0954 13.0682 40.9844 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1789 14.1148 41.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7098 14.9454 40.3007 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1342 14.6150 39.0744 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.9810 14.3969 42.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2021 15.4805 42.8899 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0400 15.6751 44.2977 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.3521 13.5253 43.6260 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2668 12.4935 43.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 20 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 18 1 0 0 0 0 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9.2086 36.9637 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4975 8.3970 36.3987 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.1948 7.7035 35.5130 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3298 7.1782 34.8754 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.3817 6.3177 34.0835 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.4320 8.0284 34.9708 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.5643 8.8502 35.9877 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.7036 8.9870 36.7843 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.6920 9.2024 38.0836 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8741 12.5120 40.7856 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.9781 12.9990 39.8624 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9249 14.3805 40.0175 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.1721 15.1020 38.7693 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6524 14.2159 37.9360 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.1359 14.9012 40.9469 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.0452 15.9892 40.7893 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1249 16.4614 41.9145 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4457 14.1668 42.3451 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8845 13.0243 42.0118 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 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38.3260 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6783 11.0194 41.4718 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.9597 10.8511 42.7023 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2308 11.4518 43.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3727 11.0961 44.8983 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.3301 10.9791 46.1027 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0267 9.8991 45.2525 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4882 12.6295 43.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9295 13.4445 44.1088 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4338 14.6451 43.7677 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2070 15.3215 44.8008 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2914 15.0365 46.1168 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 27 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 25 1 0 0 0 0 + 6 19 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 6 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 1 0 0 0 + 11 17 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 15 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 17 16 1 6 0 0 0 + 17 18 1 0 0 0 0 + 18 8 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 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0 0 0 3 0 0 0 0 0 0 + 4.7225 12.4942 48.1189 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8441 13.1582 47.1305 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0649 12.6563 45.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0676 13.5492 44.8311 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9551 14.7937 45.1929 O 0 0 0 0 0 1 0 0 0 0 0 0 + 3.6430 14.0062 40.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2149 12.8717 40.0901 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7157 12.5669 38.8534 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7705 11.5690 38.2353 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0982 10.3885 38.8083 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 24 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 22 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 6 0 0 0 + 10 11 1 0 0 0 0 + 11 20 1 0 0 0 0 + 12 11 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 19 1 0 0 0 0 + 14 15 1 1 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 2 0 0 0 0 + 22 9 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 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1 0 0 3 0 0 0 0 0 0 + 6.3500 8.8234 46.3155 O 0 0 0 0 0 1 0 0 0 0 0 0 + 6.9641 10.4143 44.8585 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3776 10.3980 44.9634 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4867 14.1085 40.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5426 13.2705 39.2583 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3309 13.6748 38.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3231 12.9208 37.0332 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2576 11.9984 37.0261 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 22 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 6 0 0 0 + 9 8 1 0 0 0 0 + 11 10 1 1 0 0 0 + 11 16 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 20 1 0 0 0 0 + 15 14 2 0 0 0 0 + 15 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 1 0 0 0 + 20 21 1 0 0 0 0 + 20 18 1 0 0 0 0 + 22 9 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 3 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 29 32 0 0 1 0 0 0 0 0999 V2000 + 4.2360 18.5737 39.3043 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2047 17.2179 39.6264 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3930 16.3155 38.7080 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8874 14.8644 39.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1436 14.4058 38.7665 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5649 13.3991 39.1307 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8941 12.5983 39.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4700 11.0595 40.0541 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0037 10.8612 41.4386 C 0 0 2 0 0 3 0 0 0 0 0 0 + 7.1200 10.6232 41.7397 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.7259 10.6376 42.8920 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.8644 10.4219 43.7903 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.7847 10.6566 43.6252 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.2963 10.3770 42.2484 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0118 10.8101 44.9027 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7245 10.7425 45.9124 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7324 10.3073 46.9609 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6106 10.4830 45.3256 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4751 10.7270 46.0567 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.6652 12.8245 39.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6994 11.7412 40.0484 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.3178 11.8871 39.9208 C 0 0 2 0 0 3 0 0 0 0 0 0 + 0.4445 10.7153 40.1107 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8239 9.8642 40.8755 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.0470 12.8349 39.1048 C 0 0 1 0 0 3 0 0 0 0 0 0 + -0.2099 12.3320 38.3398 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5595 13.0815 37.9139 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.7433 14.1993 39.2774 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1392 14.0456 39.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 29 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 20 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 6 0 0 0 + 9 10 1 0 0 0 0 + 9 14 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 1 6 0 0 0 + 12 18 1 0 0 0 0 + 13 14 1 6 0 0 0 + 13 12 1 0 0 0 0 + 13 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 21 1 0 0 0 0 + 22 23 1 6 0 0 0 + 23 24 1 0 0 0 0 + 25 26 1 1 0 0 0 + 25 28 1 0 0 0 0 + 25 22 1 0 0 0 0 + 27 26 1 0 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42.6414 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3158 12.6193 42.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2098 12.9612 41.5897 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6318 14.1035 41.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4342 14.3474 40.0812 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2725 13.1898 39.1582 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.2004 14.8965 42.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7488 16.0557 41.8383 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5432 16.8765 42.8982 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.2478 14.4967 43.6066 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8803 13.4164 43.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 6 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 18 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 17 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 15 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 6 1 0 0 0 0 + 19 28 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 21 24 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 27 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4.0174 9.9646 38.0834 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6637 10.8124 38.9344 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0386 10.4999 39.3715 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.2410 9.8553 40.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8247 8.6996 40.4905 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.9546 7.9569 41.5215 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.4209 8.3569 42.7467 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3413 7.4767 43.8103 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.8459 7.7708 44.9509 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.5456 9.1242 45.0942 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.5625 10.0864 44.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0251 11.3847 44.2776 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4271 11.9799 45.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4948 11.4673 46.3769 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0885 13.3724 45.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8239 13.4713 44.9303 N 0 0 0 0 0 1 0 0 0 0 0 0 + 4.9213 14.2461 45.0886 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9916 9.6519 42.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9049 10.4119 41.8229 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1091 11.9994 39.3436 C 0 0 0 0 0 0 0 0 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N 0 0 0 0 0 2 0 0 0 0 0 0 + 7.6441 10.9864 45.7948 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8288 11.3942 45.4404 N 0 0 0 0 0 1 0 0 0 0 0 0 + 7.3613 10.8520 47.2109 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7492 11.5186 45.4701 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9281 9.3806 42.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3104 10.4376 42.4013 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1069 13.4506 40.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3425 12.7714 39.3437 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.7521 13.4039 38.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8005 12.8789 37.6709 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6597 11.5069 37.6985 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.0635 14.7389 38.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6607 15.3917 37.1291 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3689 16.6003 36.8421 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.9417 15.4101 39.2226 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3926 14.7988 40.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 23 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 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4.8562 13.3708 43.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6228 13.8392 44.8574 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9258 13.0394 45.8010 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.4740 12.2082 43.0399 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.5827 11.8908 41.7116 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 33 1 0 0 0 0 + 3 2 1 6 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 24 1 0 0 0 0 + 7 6 2 0 0 0 0 + 10 23 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 1 0 0 0 + 14 21 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 6 0 0 0 + 21 11 1 0 0 0 0 + 22 11 2 0 0 0 0 + 23 8 1 0 0 0 0 + 24 25 2 0 0 0 0 + 24 33 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 29 2 0 0 0 0 + 28 25 1 0 0 0 0 + 29 30 1 0 0 0 0 + 30 31 1 0 0 0 0 + 32 29 1 0 0 0 0 + 33 32 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 33 36 0 0 1 0 0 0 0 0999 V2000 + 3.3550 17.0916 36.3950 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5931 17.0979 37.0880 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1636 15.9296 38.1514 C 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12.2968 41.9182 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0197 14.8449 39.7261 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.0299 14.1235 40.2395 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.8195 14.5151 40.4367 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.0538 14.6404 41.8784 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5723 14.0413 42.7503 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.1849 14.8663 39.4198 C 0 0 1 0 0 3 0 0 0 0 0 0 + -0.1452 15.0721 38.8944 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3818 14.5658 39.5577 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.0142 15.6337 38.8557 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5776 15.7309 39.0631 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 3 2 1 1 0 0 0 + 3 4 1 0 0 0 0 + 3 33 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 24 1 0 0 0 0 + 6 7 1 1 0 0 0 + 8 7 1 1 0 0 0 + 8 23 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 1 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 19 1 0 0 0 0 + 20 18 2 0 0 0 0 + 21 22 1 0 0 0 0 + 21 14 1 0 0 0 0 + 22 23 1 6 0 0 0 + 22 11 1 0 0 0 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14.8631 36.7499 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2930 14.9568 36.2817 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.4032 15.6082 37.6136 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3384 15.2812 38.5730 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 6 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 22 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 19 1 1 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 16 1 0 0 0 0 + 20 14 2 0 0 0 0 + 21 11 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 24 1 6 0 0 0 + 23 6 1 0 0 0 0 + 25 26 1 6 0 0 0 + 25 24 1 0 0 0 0 + 26 27 1 0 0 0 0 + 28 29 1 6 0 0 0 + 28 31 1 0 0 0 0 + 28 25 1 0 0 0 0 + 30 29 1 0 0 0 0 + 32 31 1 6 0 0 0 + 32 3 1 0 0 0 0 + 32 23 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 33 34 0 0 1 0 0 0 0 0999 V2000 + 4.8854 18.8010 39.2302 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4413 18.7582 39.4707 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.3386 16.9481 39.1271 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.5625 16.1898 39.6242 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1.4995 14.6677 39.3474 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2903 14.5551 39.2382 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.3267 13.1465 39.2778 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5197 12.9121 40.1589 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.4597 12.3069 39.3614 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.7117 11.6087 39.8727 N 0 0 0 0 0 1 0 0 0 0 0 0 + 5.5245 12.3201 41.6126 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.2852 12.5365 42.5488 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.3113 11.7858 43.7434 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9935 11.1370 43.7209 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.7118 10.1738 44.2917 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6254 9.6199 43.2475 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.7420 10.2716 45.8966 S 0 0 2 0 0 0 0 0 0 0 0 0 + 5.9460 10.4559 46.9589 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.3864 11.2619 46.2065 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6237 9.1858 46.0320 O 0 0 0 0 0 1 0 0 0 0 0 0 + 5.2418 11.1807 42.7384 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7791 12.0995 41.9657 C 0 0 2 0 0 3 0 0 0 0 0 0 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38.6890 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.7686 15.4027 37.8310 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3181 17.5422 36.7164 Cl 0 0 0 0 0 15 0 0 0 0 0 0 + 2.3170 14.4960 38.2690 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9365 14.4893 39.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6368 13.2184 39.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8865 12.3727 39.4012 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9152 11.6759 43.2339 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.5652 10.5081 42.7771 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9425 9.6238 43.7398 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.1323 8.6915 43.0464 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3639 8.9981 41.5914 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 1 0 0 0 + 5 6 1 6 0 0 0 + 5 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 6 0 0 0 + 9 24 1 0 0 0 0 + 11 10 1 1 0 0 0 + 11 12 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 1 0 0 0 0 + 17 15 2 0 0 0 0 + 18 20 2 0 0 0 0 + 18 17 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 14 2 0 0 0 0 + 22 11 1 0 0 0 0 + 23 22 2 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4.0848 8.3128 38.3825 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.0222 9.0612 39.0563 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1512 10.0030 42.4572 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.1020 9.9340 43.7262 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3315 10.7877 44.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1168 10.7032 45.8613 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.7028 11.8466 43.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0831 12.8886 44.3985 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6069 13.9911 43.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9950 14.9618 44.4282 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1524 14.7528 45.8843 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 19 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 1 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 13 2 0 0 0 0 + 15 16 1 0 0 0 0 + 17 16 1 1 0 0 0 + 17 11 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 8 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 23 21 2 0 0 0 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O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8370 11.4804 39.2348 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 14 2 0 0 0 0 + 20 11 2 0 0 0 0 + 21 5 1 0 0 0 0 + 21 9 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 3 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 27 30 0 0 0 0 0 0 0 0999 V2000 + 7.2414 9.8315 45.1297 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1644 9.8598 44.3984 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.3346 10.9805 44.5641 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8889 11.6037 45.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1307 11.2421 46.8186 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1429 12.6880 45.4555 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1934 12.7763 44.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4577 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14.3128 39.8184 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8090 11.7156 42.8539 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4793 11.9782 43.6113 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1976 11.7634 44.8189 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4781 12.7522 45.9727 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2139 13.8156 45.7353 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 1 0 0 0 + 9 26 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 23 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 17 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 14 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 11 1 0 0 0 0 + 26 5 2 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 2 0 0 0 0 + 28 3 1 0 0 0 0 + 28 29 1 0 0 0 0 + 30 29 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 34 34 0 0 1 0 0 0 0 0999 V2000 + 2.8256 21.2263 31.8238 C 0 0 0 0 0 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44.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2669 9.5249 45.5621 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5606 9.8656 47.0430 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.2734 9.9318 43.1117 C 0 0 2 0 0 3 0 0 0 0 0 0 + 7.7899 9.9804 43.0673 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1155 9.8591 41.7406 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.4990 10.2234 42.0921 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7459 11.0530 42.4507 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0968 13.3157 39.9866 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1535 14.6901 39.8583 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9141 15.3413 39.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7800 16.4536 38.6757 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9768 16.8085 35.6280 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.8472 17.9003 34.6676 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 32 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 31 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 29 1 0 0 0 0 + 14 15 3 0 0 0 0 + 15 28 1 0 0 0 0 + 17 18 2 0 0 0 0 + 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39.6171 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.1344 11.6924 39.2366 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.3047 10.4633 38.6892 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5268 10.3665 37.9964 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0257 9.8305 37.3162 C 0 0 0 0 0 2 0 0 0 0 0 0 + -1.1412 8.9290 36.2634 C 0 0 0 0 0 3 0 0 0 0 0 0 + -1.6235 8.2056 35.8623 C 0 0 0 0 0 2 0 0 0 0 0 0 + -1.3289 8.2901 36.7842 C 0 0 0 0 0 2 0 0 0 0 0 0 + -0.6652 9.6613 37.7653 C 0 0 2 0 0 3 0 0 0 0 0 0 + 0.4562 10.9011 38.1635 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.5735 11.2624 39.0730 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.7646 9.9058 41.8342 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.4114 9.8501 42.9859 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3473 10.9077 43.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5835 10.7848 45.1754 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.0752 12.0362 43.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0545 13.1370 43.9825 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7638 14.3224 43.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7326 15.4027 44.1418 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7382 15.1750 45.4035 C 0 0 0 0 0 1 0 0 0 0 0 0 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19.0402 39.2042 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.3046 17.5962 38.8903 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4300 16.8269 39.6292 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2501 15.3737 39.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9570 14.6794 38.3744 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0020 13.3575 38.3799 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3958 12.5878 39.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3583 11.0494 39.3247 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6375 10.3285 39.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2551 10.2176 38.3189 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.4335 9.5567 38.1931 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.9663 8.9338 39.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2687 8.3920 39.0057 C 0 0 0 0 0 3 0 0 0 0 0 0 + 8.9489 7.9017 40.0161 C 0 0 0 0 0 3 0 0 0 0 0 0 + 8.1584 7.8812 41.3282 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.1120 8.6132 41.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9469 8.8669 42.6913 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6642 8.0057 43.5211 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.9821 7.8670 44.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0109 7.0622 45.0613 O 0 0 0 0 0 0 0 0 0 0 0 0 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C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.7418 10.8745 38.5538 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.9837 9.5556 38.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8939 9.0561 38.1212 C 0 0 0 0 0 2 0 0 0 0 0 0 + 9.2399 7.6571 38.2873 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.3351 6.9406 38.7365 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.2780 7.5181 38.8988 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.5086 6.6071 39.4928 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4732 5.2611 39.0304 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0110 4.7534 39.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4355 3.4348 39.0675 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6259 3.5063 40.8685 N 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9584 4.4903 41.7716 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6985 5.3631 40.3290 N 0 0 0 0 0 2 0 0 0 0 0 0 + 7.1819 8.9231 39.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1034 9.4457 39.5888 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3654 12.3195 42.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9079 13.4410 41.0864 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4157 14.5913 41.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0417 15.4833 40.8286 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6012 15.4923 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39.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 32 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 6 0 0 0 + 9 20 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 18 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 13 16 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 20 19 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 7 2 0 0 0 0 + 25 24 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 0 0 0 0 + 28 25 1 0 0 0 0 + 29 28 1 0 0 0 0 + 30 29 1 0 0 0 0 + 31 32 1 0 0 0 0 + 31 28 2 0 0 0 0 + 32 23 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 33 34 0 0 1 0 0 0 0 0999 V2000 + 1.1335 12.8734 38.8125 C 0 0 0 0 0 1 0 0 0 0 0 0 + 0.7046 14.3456 39.6980 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5070 14.2116 40.9091 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.4339 13.9818 40.8657 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4458 13.8989 41.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7318 13.6188 41.5696 C 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0 0 1 0 0 0 0 0999 V2000 + -0.7676 8.8433 37.1469 C 0 0 0 0 0 1 0 0 0 0 0 0 + 0.1601 9.5883 37.8704 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.9885 10.5767 37.0617 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2411 10.7389 37.8143 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0690 9.7147 38.1798 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3485 10.1455 38.6798 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5532 11.3821 39.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7297 11.7228 40.1156 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5801 11.7104 41.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0575 10.6112 42.0636 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.7594 10.3352 43.3891 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1609 11.3233 44.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9308 11.1035 45.6539 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3237 9.8197 46.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6776 9.7703 46.2295 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8285 8.7361 45.5380 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9601 9.6379 47.4475 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2819 12.0478 46.4308 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8275 13.1933 45.8945 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1421 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OpenBabel12012218223D + + 39 40 0 0 1 0 0 0 0 0999 V2000 + 3.6506 19.8070 36.2875 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.3503 18.2076 36.9159 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8236 17.5184 37.4693 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0485 15.7096 37.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1656 14.9289 37.0155 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0051 13.8392 37.2200 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8772 13.4465 38.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6064 11.9424 39.0959 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5472 11.3715 39.9671 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4575 10.9387 39.3213 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.1926 10.1471 40.1202 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.1344 10.0958 41.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9863 9.2334 42.1885 C 0 0 1 0 0 3 0 0 0 0 0 0 + 7.8709 8.3427 41.4349 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.0758 8.5074 40.4125 F 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9247 7.8368 40.8130 F 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1090 7.3149 42.2376 F 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2390 9.6000 43.5076 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.3803 10.2042 44.3065 C 0 0 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C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6238 12.8921 39.6785 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1900 12.2393 39.2724 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.2520 13.8527 41.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6823 14.7446 40.8800 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2527 15.8951 41.7149 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.2239 13.7873 43.0656 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0733 13.0055 43.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 6 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 5 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 20 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 11 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 8 2 0 0 0 0 + 22 31 1 0 0 0 0 + 22 6 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 27 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 30 1 0 0 0 0 + 28 27 1 0 0 0 0 + 28 29 1 0 0 0 0 + 30 31 2 0 0 0 0 + 31 3 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 35 38 0 0 1 0 0 0 0 0999 V2000 + 3.2457 13.2941 47.4815 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.2746 12.5578 46.0490 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4285 12.4413 45.7029 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5933 11.7321 44.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0299 10.4107 44.4379 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1933 9.6677 43.2863 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9369 10.2190 42.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1328 9.3559 41.0514 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9190 8.8515 40.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5581 7.8051 40.3073 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3291 7.5574 39.5271 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.6773 8.2684 38.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4959 8.2040 38.0054 C 0 0 0 0 0 2 0 0 0 0 0 0 + -0.0858 9.1853 37.4430 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.8033 10.2454 36.7681 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.7258 10.2299 37.5009 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.5346 11.1713 36.9848 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6846 11.4832 35.8023 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8775 12.2017 35.3367 C 0 0 0 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40.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6807 11.1781 40.7237 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6547 11.1441 42.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4730 11.7572 42.9002 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0194 12.3327 44.2666 N 0 0 0 0 0 1 0 0 0 0 0 0 + 5.8361 11.1750 44.6966 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5368 11.0979 46.2340 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.8315 10.8575 46.9992 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.8056 10.7509 46.8890 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.9926 10.9165 48.0743 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4004 10.1648 45.5503 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.1062 10.7617 44.3730 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.1653 10.5202 42.8760 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0129 12.7589 39.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5882 13.6086 40.1287 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7273 14.7496 40.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5847 15.3883 40.7886 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6684 14.9666 42.1663 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 24 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 22 2 0 0 0 0 + 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40.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2642 14.8893 39.0860 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1255 16.1429 39.4304 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4120 14.4393 41.4612 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7188 13.5606 42.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 1 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 1 0 0 0 + 17 12 1 0 0 0 0 + 18 9 2 0 0 0 0 + 19 28 1 0 0 0 0 + 19 7 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 24 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 23 1 0 0 0 0 + 22 21 1 0 0 0 0 + 24 27 2 0 0 0 0 + 25 26 1 0 0 0 0 + 25 24 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 4 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 32 35 0 0 1 0 0 0 0 0999 V2000 + 2.4535 17.7885 36.5948 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.5763 16.2339 37.3268 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7922 15.6851 38.4765 C 0 0 0 0 0 2 0 0 0 0 0 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36.9671 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4475 19.5749 36.9575 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8417 20.6133 35.9760 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1484 20.9208 35.0282 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.5142 21.7755 33.9044 N 0 0 0 0 0 1 0 0 0 0 0 0 + 2.8673 19.6459 34.6981 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7602 18.8656 35.7653 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6005 16.4998 37.8894 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1454 15.7828 38.8206 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6123 14.6216 39.4131 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1543 11.9948 42.4985 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.9370 11.3664 42.2193 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.6504 10.7147 43.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7818 10.1576 42.8229 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6382 10.1341 41.6205 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 2 0 0 0 0 + 5 6 2 0 0 0 0 + 5 4 1 0 0 0 0 + 7 27 1 0 0 0 0 + 9 8 1 6 0 0 0 + 9 7 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 11 1 6 0 0 0 + 10 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 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3.5863 12.3986 39.9170 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8310 11.5793 40.1972 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5913 11.6775 41.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8548 11.3697 41.5805 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.9219 11.4104 43.2323 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1573 11.0378 43.6044 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.3528 10.3170 44.6648 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1465 9.5195 45.0636 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.3576 8.6044 46.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4676 7.8700 45.5461 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8854 9.0871 47.3100 O 0 0 0 0 0 1 0 0 0 0 0 0 + 5.1164 11.6362 43.1124 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8353 12.2634 42.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8070 13.2245 42.0780 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8588 16.1862 39.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2868 15.3385 38.1410 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2486 15.7140 36.8546 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7137 14.9966 35.9111 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2884 13.6567 36.3770 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 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12.2543 42.1232 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2864 12.7086 41.9049 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.8274 12.3915 42.6536 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.5232 11.8112 42.1472 O 0 0 0 0 0 1 0 0 0 0 0 0 + 5.1985 11.8741 40.4178 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 2 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 4 1 0 0 0 0 + 7 6 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 28 1 0 0 0 0 + 11 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 14 26 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 25 2 0 0 0 0 + 18 19 1 6 0 0 0 + 18 17 1 0 0 0 0 + 18 24 1 0 0 0 0 + 20 23 1 0 0 0 0 + 20 22 1 0 0 0 0 + 22 21 1 6 0 0 0 + 23 22 1 0 0 0 0 + 24 21 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 6 0 0 0 + 27 11 1 0 0 0 0 + 27 10 1 6 0 0 0 + 28 30 1 0 0 0 0 + 29 28 1 0 0 0 0 + 32 31 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 27 30 0 0 1 0 0 0 0 0999 V2000 + 3.1525 12.2855 39.0250 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.9644 13.3802 39.6940 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4268 13.5238 40.9589 C 0 0 0 0 0 0 0 0 0 0 0 0 + 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C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1137 15.9147 38.2096 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7831 14.7192 38.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9661 14.0406 39.6906 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3943 11.9395 42.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4313 12.6996 43.4211 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5762 13.1313 44.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5259 13.7738 45.3108 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6629 14.2745 44.5765 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 28 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 27 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 26 2 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 25 2 0 0 0 0 + 17 24 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 20 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 23 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 3 0 0 0 0 + 23 24 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 0 0 0 0 + 28 5 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 30 2 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43.4584 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.8655 7.0915 44.4245 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.6255 6.6776 45.2014 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.6446 7.3998 45.7621 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.9290 6.3193 46.4381 O 0 0 0 0 0 1 0 0 0 0 0 0 + 7.4631 8.2279 44.8439 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.0714 8.9047 43.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3952 9.9073 42.9020 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.9660 12.4761 40.1050 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.4384 13.4346 39.3781 N 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5808 12.6432 38.9893 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.7568 15.3905 40.7603 C 0 0 0 0 0 15 0 0 0 0 0 0 + 4.3995 13.2909 39.8911 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2345 14.4414 40.2708 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5079 14.5284 40.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0866 15.1033 40.5028 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2212 16.0521 39.6363 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 1 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 6 0 0 0 + 8 9 1 6 0 0 0 + 8 18 1 0 0 0 0 + 9 10 1 0 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43.6334 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.8127 8.6498 45.1392 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.7966 9.6608 45.7333 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6379 10.5641 45.0336 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.9729 11.7172 45.7049 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6477 12.6848 46.3827 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8976 12.1511 47.8341 N 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4159 12.9811 45.4222 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7778 13.4638 46.9003 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3377 10.6288 43.6685 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.4409 11.1098 43.1134 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7872 14.4259 41.9127 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8579 15.5935 41.6152 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8087 15.8399 40.3150 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.0684 17.1870 39.9311 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.1344 14.9192 39.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4143 15.1917 38.4426 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.5884 14.2772 37.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8410 14.5779 36.6442 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6874 15.8366 35.9425 C 0 0 0 0 0 1 0 0 0 0 0 0 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31.9673 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4977 18.7638 35.0390 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5928 17.6406 35.9391 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0087 15.4358 37.6990 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7788 14.4439 38.5918 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.1332 13.4870 39.3678 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.8188 12.0860 43.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1686 12.8867 43.8090 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2594 12.8367 45.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6013 13.7566 46.0771 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8350 14.3872 45.6237 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 28 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 13 27 1 0 0 0 0 + 14 26 1 0 0 0 0 + 14 13 1 6 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 16 25 1 0 0 0 0 + 17 24 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 20 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 23 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 24 2 0 0 0 0 + 26 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13.8258 39.3379 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4174 14.6745 38.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9468 14.4455 38.5464 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.2485 15.2560 37.6872 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.8717 16.2018 36.8701 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2551 16.7986 35.9312 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0546 18.3413 35.4238 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0475 18.4514 35.5990 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4777 17.1758 36.1469 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2709 16.3178 36.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8733 15.3965 37.6991 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8500 12.6994 42.3345 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5664 12.9442 43.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8301 12.4192 44.7417 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 6 22 1 0 0 0 0 + 6 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 21 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 19 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 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C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5589 18.6956 37.2139 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2320 17.4160 37.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0229 16.9316 38.7311 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0093 13.3526 41.6322 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2794 12.6682 42.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 1 0 0 0 + 8 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 21 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 13 2 0 0 0 0 + 23 10 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 3 2 0 0 0 0 + 24 8 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 4.3865 13.8495 47.6074 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3040 12.8853 47.0050 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5993 12.3440 45.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1019 11.1230 45.7346 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.3767 10.4034 44.5538 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1252 10.8551 43.3505 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.3392 10.1572 42.1195 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5480 12.1424 43.3331 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2433 12.8355 42.2483 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9234 14.0249 42.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7080 15.2326 42.0528 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9083 15.5738 41.3270 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8750 15.5228 39.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6811 14.3460 39.0533 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5532 14.6528 37.7965 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8431 15.8871 37.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7283 16.1686 35.9513 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8960 17.4159 35.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9925 17.6297 34.0844 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3249 18.6075 36.3620 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5598 18.2209 37.6330 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2212 16.9043 38.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2026 16.7366 39.4012 N 0 0 0 0 0 0 0 0 0 0 0 0 + 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1.4093 15.6160 37.4314 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.7009 15.0807 38.5280 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1065 15.0822 38.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6068 13.7221 39.0832 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9373 13.4869 39.9521 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7909 13.3273 41.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6359 14.2572 42.2385 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7544 13.7369 43.3802 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.4391 14.1855 44.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6863 15.3256 44.9954 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7069 13.5448 45.7457 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3816 12.4663 45.5802 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6525 11.9695 44.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3687 10.8121 44.3191 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2801 12.5679 43.2581 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1666 12.2174 41.9877 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5867 16.1251 37.9256 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0989 16.9918 37.2374 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.3335 18.3032 36.8849 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1506 19.1010 35.8017 C 0 0 0 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0 0 0 0 0 0 + 3.7970 17.0268 38.6620 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3197 17.3677 37.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5778 18.6815 37.0908 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1736 19.1204 35.8345 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4755 18.2633 34.9699 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1365 16.9129 35.4368 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5221 16.5408 36.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 6 0 0 0 + 10 11 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 13 1 0 0 0 0 + 15 9 1 0 0 0 0 + 16 7 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 4 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 22 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 2 2 0 0 0 0 + 23 18 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 4.3823 13.2810 47.5694 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2741 13.6274 46.3099 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3497 12.6351 45.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5842 11.3896 45.6143 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8845 10.4728 44.5450 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6996 10.8175 43.3047 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.8998 9.8857 42.1423 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3809 12.0852 42.9600 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0493 12.6333 41.8238 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3771 14.0091 42.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5721 15.0386 41.0798 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4421 15.0546 40.0445 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4389 15.3394 39.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4311 14.4032 38.6082 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.7234 14.7847 37.5536 C 0 0 2 0 0 3 0 0 0 0 0 0 + 0.7210 13.7927 37.0883 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.1637 15.8799 36.8131 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6282 16.2096 35.6728 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.9553 17.3918 35.0377 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6179 18.4567 35.7713 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1177 18.0957 36.9895 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9411 16.7679 37.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5960 16.5036 38.5850 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3209 14.2564 43.3879 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3318 13.0633 43.9486 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 6 0 0 0 + 6 5 1 0 0 0 0 + 8 6 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 24 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 6 0 0 0 + 15 14 1 0 0 0 0 + 17 22 1 0 0 0 0 + 17 15 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 13 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 26 29 0 0 1 0 0 0 0 0999 V2000 + 4.0874 14.0673 47.1351 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9046 14.1424 45.7053 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2417 13.0251 45.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6842 11.9340 45.6787 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1501 10.8421 44.9273 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0943 10.8655 43.5732 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.5524 9.7893 42.7971 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5282 11.9921 42.9264 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2472 12.1903 41.6238 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7402 13.4099 41.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4240 13.9773 40.3289 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7973 13.9531 39.3747 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7196 14.2842 37.9772 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6840 13.7743 37.1513 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3028 13.7114 35.7712 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.5184 13.1921 34.6630 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4161 14.7059 35.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3949 15.1047 33.9242 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.6471 16.2358 33.5293 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.9609 16.7980 34.4419 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.6134 15.8997 35.5795 C 0 0 2 0 0 3 0 0 0 0 0 0 + -0.3179 16.2888 36.4083 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5790 15.2355 36.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6181 14.9001 37.4481 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7068 14.0055 42.7651 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1229 13.0868 43.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 1 0 0 0 + 6 5 1 0 0 0 0 + 8 6 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 10 25 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 6 0 0 0 + 15 14 1 0 0 0 0 + 17 15 1 0 0 0 0 + 17 23 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 22 1 1 0 0 0 + 23 24 1 0 0 0 0 + 24 13 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 4.3657 13.4866 47.6186 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2951 13.8538 46.3258 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4703 12.8835 45.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7067 11.6095 45.6636 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0383 10.6802 44.5729 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8262 11.0369 43.3390 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.1195 10.1740 42.1891 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5058 12.2857 43.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1401 12.8030 41.8427 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5045 14.0954 42.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9967 14.4126 40.5648 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3816 14.2179 39.6020 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1119 15.1186 39.1102 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.0371 14.2798 38.9843 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.4656 14.8544 37.9276 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0139 15.6787 37.0327 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.7843 15.8799 35.7877 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1624 17.1169 35.0400 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6549 18.1434 35.6388 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1913 17.7801 36.8934 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.7564 18.7954 37.3713 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9706 16.5658 37.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4845 16.2893 38.5635 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3723 14.3131 43.3100 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4109 13.2377 43.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 6 0 0 0 + 6 5 1 0 0 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40.7109 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8852 15.5787 39.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6388 14.5151 38.4459 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3828 14.7786 37.2173 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7393 16.0146 36.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5403 16.2971 35.3392 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7611 17.5598 34.7624 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2093 18.6603 35.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7560 19.8133 35.1692 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4191 18.3345 37.0413 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1814 17.0146 37.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1005 16.8327 38.7790 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5908 14.5998 43.7077 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0359 13.5042 44.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 6 0 0 0 + 5 4 1 0 0 0 0 + 7 5 1 0 0 0 0 + 7 24 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 23 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 15 21 1 0 0 0 0 + 16 15 1 0 0 0 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V2000 + 3.8913 14.3249 46.2220 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.0942 13.1862 45.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6463 12.1320 45.7255 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9283 11.1454 44.8261 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7497 11.2347 43.4939 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.1791 10.2340 42.5699 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2011 12.4401 42.9861 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8347 12.8531 41.7452 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4908 14.1099 41.9174 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0587 14.8039 40.7565 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3901 15.3021 39.7715 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0149 15.9123 38.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2527 15.1748 37.8487 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.0110 15.5521 36.5016 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5785 16.7739 36.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3244 17.2426 34.7489 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6977 18.6316 34.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7137 19.1267 33.2334 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1531 19.4727 35.4215 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3400 18.9349 36.7091 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1239 17.5678 37.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4092 17.1066 38.2248 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4408 14.4664 43.2147 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9002 13.4225 43.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 6 0 0 0 + 5 4 1 0 0 0 0 + 7 5 1 0 0 0 0 + 7 24 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 23 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 15 21 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 17 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 12 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 2 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 26 29 0 0 1 0 0 0 0 0999 V2000 + 6.6380 16.6311 38.9156 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.0493 16.2939 38.1248 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6001 16.5485 38.6093 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.4493 15.1981 39.1364 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9482 14.8765 39.2497 C 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3.6485 17.1009 36.3859 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6023 16.8548 37.6498 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 6 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 6 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 18 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 9 1 6 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 13 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 10 1 0 0 0 0 + 17 15 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 5 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 23 1 6 0 0 0 + 22 21 1 0 0 0 0 + 24 22 1 0 0 0 0 + 24 25 1 0 0 0 0 + 26 25 1 6 0 0 0 + 26 20 1 0 0 0 0 + 26 3 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 0.2163 15.3299 38.5401 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.6676 15.8041 37.8379 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1.5801 16.4432 36.6557 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1.7278 15.7347 35.6859 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3841 14.4544 35.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5790 13.7660 34.6186 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.8946 14.1242 37.0532 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4278 13.0733 37.5059 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4983 13.3580 38.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0392 12.3593 39.7646 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5624 12.3443 40.6071 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4420 12.8853 42.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2061 14.2710 42.4718 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7195 14.2993 43.8294 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.0826 15.3728 44.4656 O 0 0 0 0 0 1 0 0 0 0 0 0 + 4.0553 13.2994 44.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7212 13.4097 46.0354 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0601 12.4098 46.8590 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8794 11.5113 46.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5104 10.7360 47.0376 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0013 11.2897 44.9727 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6313 12.1841 44.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6668 11.9781 42.7915 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8985 14.4065 39.1751 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5016 14.8969 38.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 25 1 0 0 0 0 + 2 1 1 6 0 0 0 + 3 2 1 0 0 0 0 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15.5749 43.3692 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2525 15.1375 43.2113 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.8454 16.0801 44.1499 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2041 16.8269 43.9445 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.7692 17.8000 44.5141 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5621 16.9790 42.2801 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2107 15.8335 41.4717 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5363 14.6902 42.2095 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.3527 13.5267 41.8384 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.3369 9.9521 43.7203 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.8059 8.8813 43.9394 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 5 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 24 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 1 0 0 0 + 13 14 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 15 2 0 0 0 0 + 16 17 1 6 0 0 0 + 18 17 1 0 0 0 0 + 18 19 1 1 0 0 0 + 20 18 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 6 0 0 0 + 22 16 1 0 0 0 0 + 23 12 1 0 0 0 0 + 23 22 1 0 0 0 0 + 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2.9239 15.3548 41.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3832 15.7022 41.1504 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5929 15.9277 39.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0193 14.8644 38.7493 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0524 15.1761 37.4973 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9799 16.5110 37.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8540 16.8317 35.8096 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7002 15.9018 34.8710 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9574 18.2369 35.3769 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4143 19.0863 36.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0855 20.2098 35.7465 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5284 18.7184 37.5852 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2908 17.4798 38.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8633 17.2176 39.3358 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3340 13.4344 41.8145 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6446 12.6550 42.8234 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 25 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 1 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 2 0 0 0 0 + 12 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C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1954 11.3361 43.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7478 10.4030 42.4975 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5296 12.3957 42.9230 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3698 12.8349 41.6836 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3109 16.4744 38.6493 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2194 17.2206 37.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 25 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 4 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 25 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 15 14 1 1 0 0 0 + 15 16 1 0 0 0 0 + 16 18 2 0 0 0 0 + 16 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 20 1 0 0 0 0 + 22 15 1 0 0 0 0 + 23 13 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 10 1 0 0 0 0 + 25 24 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 4.3913 20.0805 36.0193 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4769 18.9493 36.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 + 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43.5938 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.1508 12.1379 44.0649 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8222 12.3029 42.8431 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6240 12.9253 43.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7716 13.1433 41.9370 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1452 13.8349 41.4364 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5484 14.0092 39.8131 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.0313 13.3375 38.7520 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9690 14.0432 37.6161 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5040 15.2566 37.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1924 16.1170 36.4849 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8670 17.3377 36.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6587 17.7589 37.4883 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.1576 16.8279 38.5046 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4230 15.6461 38.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7559 14.9029 39.6021 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1120 18.9869 37.2968 O 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5271 19.2604 35.9689 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8558 20.0786 35.5189 F 0 0 0 0 0 15 0 0 0 0 0 0 + 3.5179 19.9786 35.5045 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7838 18.1786 35.3984 O 0 0 0 0 0 1 0 0 0 0 0 0 + 3.3060 13.2315 44.3673 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4157 12.8486 44.9543 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 6 0 0 0 + 5 4 1 0 0 0 0 + 7 5 1 0 0 0 0 + 7 28 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 1 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 20 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 22 1 6 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 12 1 0 0 0 0 + 25 23 1 0 0 0 0 + 26 17 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 2 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 26 29 0 0 1 0 0 0 0 0999 V2000 + -0.3293 14.5195 38.5184 C 0 0 0 0 0 1 0 0 0 0 0 0 + 0.7079 14.5651 37.4946 C 0 0 1 0 0 3 0 0 0 0 0 0 + 0.2582 14.9495 36.3572 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1.3223 15.3977 35.5262 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5678 14.9705 35.7735 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2706 15.0230 34.7488 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0879 14.3493 36.9752 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8473 13.5168 37.3538 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5779 13.3808 38.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4714 12.6411 39.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9308 12.0569 39.9923 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8214 12.3407 41.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9804 13.2867 42.1267 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6273 13.1372 43.4271 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2290 12.1511 44.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8564 11.9805 45.4558 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7061 11.8997 46.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1494 11.9694 47.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6703 12.1765 48.8160 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8329 11.6177 45.9063 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9351 12.2611 46.9155 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1607 11.5625 44.5212 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.3412 11.7798 43.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4083 11.7369 42.1675 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4913 13.8230 39.1073 N 0 0 0 0 0 2 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4.5061 12.4641 42.3471 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9296 13.6404 42.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6973 14.5663 41.4399 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7863 14.1517 40.4028 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2363 14.6431 39.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5767 13.6219 38.4684 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.9104 14.0505 37.4078 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1014 15.3681 36.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6878 15.7758 35.6640 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1565 16.9533 35.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7282 17.9126 35.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0156 17.5358 37.2115 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7885 16.2443 37.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2649 15.9961 38.8621 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0543 19.2232 35.5743 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6968 19.3724 34.2867 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.0966 18.4905 33.3557 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.8604 17.1248 33.7647 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6929 14.0128 43.7657 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1751 13.0356 44.4543 C 0 0 0 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13.2384 41.8169 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7428 14.5044 42.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7988 15.6755 41.3921 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6085 15.9507 40.7675 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7072 15.9256 39.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3818 14.8171 38.4612 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2198 15.1260 37.2304 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6357 16.3520 36.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4231 16.7549 35.3959 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7139 18.1070 34.9698 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8591 19.1917 33.4929 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1795 19.1387 35.8969 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5000 18.6615 37.1049 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2079 17.2708 37.4997 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1919 17.1364 38.8398 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6285 14.6874 43.5965 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9890 13.5396 43.9857 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 6 0 0 0 + 5 4 1 0 0 0 0 + 7 5 1 0 0 0 0 + 7 24 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 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18.5616 35.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6620 20.0078 35.1953 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1768 18.1945 37.2202 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9784 16.9263 37.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3397 16.4915 38.9171 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9817 14.1346 43.6482 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8764 13.2978 44.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 6 0 0 0 + 5 4 1 0 0 0 0 + 7 5 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 24 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 15 22 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 16 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 21 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 12 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 2 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 28 28 0 0 1 0 0 0 0 0999 V2000 + 6.4004 9.4866 43.6704 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.8077 10.2460 44.7489 C 0 0 0 0 0 0 0 0 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33.1044 F 0 0 0 0 0 15 0 0 0 0 0 0 + 2.6288 17.0719 36.7970 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4541 15.9930 37.8504 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.7562 15.4602 38.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3696 15.2753 39.5773 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8942 11.9690 43.2947 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1988 11.4876 44.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 1 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 3 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 15 24 1 0 0 0 0 + 15 14 1 1 0 0 0 + 15 25 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 1 0 0 0 + 17 16 1 0 0 0 0 + 17 23 1 0 0 0 0 + 19 21 1 0 0 0 0 + 24 23 1 6 0 0 0 + 24 25 1 0 0 0 0 + 25 26 2 0 0 0 0 + 26 12 1 0 0 0 0 + 27 9 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 2 2 0 0 0 0 + 28 7 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 27 28 0 0 1 0 0 0 0 0999 V2000 + 4.0480 14.2137 46.6841 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2857 13.0318 45.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 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11.5831 45.5582 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8429 11.4293 44.2346 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.3720 10.2562 43.5551 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2920 12.4631 43.4161 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9780 12.5691 42.1479 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6058 13.8114 41.9781 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4025 14.4469 40.7288 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8187 14.1182 39.7087 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4934 14.9283 38.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4393 14.5015 37.7682 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.2529 15.2619 36.5806 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1417 16.2972 36.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0457 17.0523 35.0782 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4839 18.2020 34.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6805 19.2488 33.8502 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9085 20.0323 32.8867 N 0 0 0 0 0 1 0 0 0 0 0 0 + 3.1127 18.8771 36.0404 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4128 17.9565 37.1493 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0069 16.6316 37.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1594 15.9531 38.3225 N 0 0 0 0 0 0 0 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C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.1427 14.3813 37.2777 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.0178 14.8804 38.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3206 14.0922 39.3049 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2016 14.3704 40.2037 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6168 13.6469 41.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8734 14.2624 42.4646 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1221 13.2976 43.2883 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.1809 13.3013 44.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8814 14.5586 45.4172 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.6820 12.3424 45.4142 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0543 11.2339 44.7089 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9515 11.0868 43.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4387 9.9339 42.6459 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3526 12.1765 42.6451 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8602 12.2993 41.3976 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7386 16.0636 38.0082 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6374 16.6623 36.7894 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1405 17.9324 36.6244 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 5 1 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C 0 0 0 0 0 2 0 0 0 0 0 0 + 9.6170 10.1413 45.1744 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.8270 10.2650 45.3822 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3378 12.7213 44.6344 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.2639 13.3577 43.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9455 14.1070 43.2445 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3192 13.1091 42.5090 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2070 13.6050 41.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7489 12.8904 40.1744 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5869 13.2552 38.7285 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7938 14.6259 38.4422 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.5942 15.3254 37.3764 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2515 16.6287 37.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1524 17.6426 36.8654 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.7806 18.8557 37.4131 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6060 19.8154 36.5586 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3496 19.8866 35.2622 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9628 18.8278 34.6706 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6148 17.5730 35.5804 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5797 16.4243 38.9419 N 0 0 0 0 0 2 0 0 0 0 0 0 + 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44.8799 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 29 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 10 5 2 0 0 0 0 + 10 8 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 11 1 0 0 0 0 + 14 13 1 6 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 6 0 0 0 + 17 27 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 26 1 0 0 0 0 + 20 25 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 23 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 2 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 1 6 0 0 0 + 28 14 1 0 0 0 0 + 29 31 1 0 0 0 0 + 29 30 1 0 0 0 0 + 31 30 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 33 0 0 1 0 0 0 0 0999 V2000 + 3.9961 13.2648 47.1352 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4525 12.2615 46.2516 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0593 11.2698 46.7951 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4309 10.5112 45.7401 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1674 11.1081 44.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7604 10.8054 43.3452 C 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19.0606 35.1014 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1841 17.9316 34.7857 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2866 16.8612 35.6263 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2225 15.2417 38.4306 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6455 14.4253 39.2938 N 0 0 2 0 0 0 0 0 0 0 0 0 + 4.2589 13.6567 40.4394 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 13 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 6 1 0 0 0 0 + 10 12 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 8 1 0 0 0 0 + 13 2 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 13 1 0 0 0 0 + 16 14 1 0 0 0 0 + 17 16 1 6 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 30 1 0 0 0 0 + 20 19 1 1 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 22 29 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 22 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 2 0 0 0 0 + 27 28 1 0 0 0 0 + 28 23 2 0 0 0 0 + 29 30 1 0 0 0 0 + 30 31 1 6 0 0 0 + 31 17 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 35 0 0 1 0 0 0 0 0999 V2000 + 3.5650 13.5317 46.8303 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1676 12.5558 45.9469 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6651 11.5003 46.5662 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0670 10.7681 45.4995 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7581 11.3300 44.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8499 10.7028 42.9819 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2141 9.8558 42.6762 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8519 11.2345 42.2201 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7830 12.2234 42.6721 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.5527 12.2498 41.3020 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.4472 11.2219 40.3997 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0869 10.6101 40.9000 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2315 12.5289 44.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6735 13.4968 43.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1670 14.5392 44.2188 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5290 13.2206 42.3778 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1296 14.0082 41.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6387 15.3495 41.5234 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4420 16.2108 40.5411 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5026 15.8146 39.2330 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.4573 16.4998 38.1039 N 0 0 0 0 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9.2717 43.8427 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7950 11.3466 44.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6519 11.3387 45.8845 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2232 12.4611 46.3347 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9787 13.1458 45.2086 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2746 14.3775 45.3804 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2817 12.5548 44.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9896 12.9452 42.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2768 12.2521 41.8642 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4349 14.1875 42.5909 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2751 14.9541 41.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1865 16.4182 41.6271 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9944 17.2582 40.6639 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2853 16.8635 39.1423 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.1864 17.3560 38.0613 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8308 16.3301 37.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4952 16.7039 36.0409 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7125 15.8066 35.4118 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.3535 16.3831 34.2160 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.5385 17.5108 33.6037 O 0 0 0 0 0 0 0 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37.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7795 17.2855 36.2236 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0704 16.8435 35.0479 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.0133 17.7426 33.9066 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7511 18.8590 33.8253 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1465 19.4595 35.0820 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2394 18.6290 36.2885 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3489 16.7264 38.4352 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1394 15.5940 39.1844 N 0 0 1 0 0 0 0 0 0 0 0 0 + 3.3443 15.2484 40.5076 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 12 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 11 1 1 0 0 0 + 13 5 2 0 0 0 0 + 13 2 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 13 1 0 0 0 0 + 16 14 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 6 0 0 0 + 20 30 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 22 29 1 0 0 0 0 + 23 28 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 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3.7005 15.3642 38.1617 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.6178 16.7583 37.6856 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8957 16.6912 36.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6095 17.3336 35.7764 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0028 17.1428 34.8287 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.7947 18.4731 33.9206 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9760 19.3996 33.9015 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2134 19.6084 35.1105 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9106 18.8250 35.7499 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3283 15.7884 37.5597 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7642 15.4709 38.7355 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7217 15.2312 40.1718 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.0179 11.3960 45.2559 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0739 12.3880 46.2008 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.8051 12.5596 46.2326 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 29 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 6 0 0 0 + 10 5 1 0 0 0 0 + 10 8 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 11 1 0 0 0 0 + 14 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12.6088 41.5145 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0009 13.1896 43.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4060 12.1673 44.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8997 10.8972 43.9304 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4010 9.8316 44.1099 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1067 10.7728 43.4126 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9330 11.7293 43.5531 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.1562 11.5276 42.6894 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.8297 10.2624 42.9785 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8769 9.6325 42.5377 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.7084 9.5646 43.2853 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9679 12.4321 45.6193 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3945 13.5534 45.7155 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3317 13.9496 44.4225 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5476 15.0202 44.1720 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.7312 16.0410 40.0218 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9901 16.7376 38.8184 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7155 17.8026 38.1889 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 4 1 0 0 0 0 + 3 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 29 1 0 0 0 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14.2239 41.8405 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0061 13.4143 42.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9219 13.1501 41.5493 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1071 13.0037 43.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8325 12.0657 44.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6694 11.2047 43.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1279 10.6698 44.0355 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1955 10.8067 42.8474 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4051 10.6073 42.3276 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.6625 10.5653 42.6395 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.8954 11.4720 41.9430 C 0 0 0 0 0 1 0 0 0 0 0 0 + 8.7200 10.0930 43.2113 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5452 12.1546 45.5926 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7229 13.0830 45.8903 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4016 13.4959 44.6730 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3199 14.4394 44.5960 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7797 15.0867 39.7019 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5601 15.9442 38.6106 N 0 0 2 0 0 0 0 0 0 0 0 0 + 4.2762 16.8722 38.1208 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 4 1 0 0 0 0 + 3 2 1 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38.4070 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.4402 17.0870 39.7374 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7241 16.0615 40.5446 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4285 14.6832 40.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4467 13.5915 40.9640 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8008 13.4885 42.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8237 14.4419 42.9315 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2036 12.1967 42.7001 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6505 11.7421 43.9559 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1872 12.4286 44.9791 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5568 12.3426 45.1726 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4675 13.3621 45.6808 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0340 14.1907 46.7097 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2107 15.2905 47.1093 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3319 15.1878 46.5278 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4179 13.6663 45.4761 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7686 10.3321 43.9214 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6495 9.9421 42.7864 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2371 10.9922 42.0151 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0616 10.8030 40.6152 C 0 0 0 0 0 1 0 0 0 0 0 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42.9824 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5348 11.0834 42.2592 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0395 10.7400 40.9778 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.7636 14.4604 39.0514 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6991 15.3845 38.0840 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3843 15.3253 36.7721 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 3 0 0 0 0 + 2 3 1 0 0 0 0 + 3 6 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 29 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 1 0 0 0 + 9 10 2 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 23 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 22 1 0 0 0 0 + 20 19 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 15 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 11 2 0 0 0 0 + 28 8 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 28 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 29 31 0 0 1 0 0 0 0 0999 V2000 + 5.8820 8.1463 41.7259 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.4373 9.5576 41.6188 C 0 0 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15.7843 35.9076 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0089 15.0212 35.4961 C 0 0 0 0 0 3 0 0 0 0 0 0 + -0.1555 14.8367 35.6872 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2381 16.8374 35.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3695 17.9738 34.8444 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4708 14.3093 37.8114 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1136 14.5927 38.9713 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2747 13.8261 40.0535 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 7 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 12 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 10 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 12 1 0 0 0 0 + 15 13 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 1 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 21 27 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 22 1 0 0 0 0 + 25 22 1 0 0 0 0 + 26 25 3 0 0 0 0 + 27 28 1 0 0 0 0 + 28 19 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 16 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 30 32 0 0 1 0 0 0 0 0999 V2000 + 7.5103 11.5041 44.8474 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.8519 11.5116 43.6894 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9569 10.3833 43.7686 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4560 9.1231 43.2860 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.7401 8.0893 44.4217 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.8172 10.5957 44.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1073 9.8018 44.6597 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4451 11.9477 44.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1098 12.3873 45.8901 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5988 13.5143 45.8649 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5362 13.7759 44.5695 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9291 15.0867 44.2304 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.0990 12.9636 43.7594 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1123 13.0147 42.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4578 12.1006 41.6993 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5599 14.0724 41.7520 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6567 14.6258 40.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7775 14.9282 40.1704 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8592 16.1231 39.4673 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7960 16.6465 38.7106 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.5611 17.5576 37.8134 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8681 16.9519 36.8531 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6431 17.5934 35.6908 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9386 17.0081 34.7506 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.7094 16.7881 33.7995 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9832 18.9662 35.6109 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4825 19.7645 35.0222 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2765 15.7763 37.3029 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8035 15.6217 38.5741 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6743 15.1093 39.8826 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 6 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 11 1 0 0 0 0 + 13 8 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 14 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 19 1 6 0 0 0 + 21 20 1 0 0 0 0 + 22 28 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 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5.0108 10.9457 44.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8354 10.2002 44.3513 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3099 10.9453 43.8849 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9613 11.5206 43.4635 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.1458 10.8472 44.7905 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.4038 11.7869 45.9110 C 0 0 0 0 0 15 0 0 0 0 0 0 + 6.7162 12.0161 45.9638 C 0 0 0 0 0 15 0 0 0 0 0 0 + 4.0380 12.7652 45.9361 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6833 13.7521 46.0613 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5540 14.1219 44.8145 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8781 15.3800 44.5196 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.7603 15.7287 40.0975 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8852 15.9835 38.6153 N 0 0 2 0 0 0 0 0 0 0 0 0 + 2.9783 17.0091 37.6700 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 3 2 1 0 0 0 0 + 3 6 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 2 0 0 0 0 + 6 30 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 1 0 0 0 + 8 29 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 1 0 0 0 + 12 13 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 13 1 6 0 0 0 + 15 16 1 0 0 0 0 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41.0714 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.7843 11.2213 42.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8712 11.3656 41.9052 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6767 11.7716 44.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0305 11.1634 45.2091 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7429 11.8847 46.2750 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1026 12.9200 45.7589 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6160 13.8841 46.6467 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.0934 12.9526 44.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5505 14.0098 43.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0549 14.9638 44.1795 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5668 13.9126 42.2451 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3602 14.8127 41.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0671 16.2081 41.6139 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1023 17.2387 40.6406 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2859 16.9346 39.2470 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.3444 17.5674 38.1529 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1047 16.6473 37.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7486 17.0890 35.9717 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9561 18.8003 35.8659 C 0 0 0 0 0 2 0 0 0 0 0 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40.4108 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.2576 15.1317 39.4539 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0467 15.9175 38.9722 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.8968 16.8747 38.1739 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9402 16.5096 37.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7470 17.1363 36.2264 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9748 16.7933 35.2936 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1210 18.0864 34.5740 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9088 18.8815 34.7543 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.6545 19.8616 34.4016 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2925 20.3158 35.3369 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.1316 18.4495 36.0405 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1875 15.5117 38.0337 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8594 15.1946 39.1588 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7946 14.7327 40.4685 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 3 6 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 8 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 8 2 0 0 0 0 + 13 11 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 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3.1246 14.6537 41.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3993 13.9924 42.8860 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1944 12.8754 43.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7998 12.3360 42.1694 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3505 12.4569 44.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8551 11.2825 44.8966 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3854 10.1645 44.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0467 9.0704 44.3119 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4835 10.3828 43.4898 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1975 9.3122 43.0187 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.2023 9.7494 41.8158 C 0 0 0 0 0 2 0 0 0 0 0 0 + 9.0717 10.7787 42.3500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1803 11.7598 42.4278 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.2520 11.5703 43.5968 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6439 11.2791 46.2846 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0805 12.3371 46.7025 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8923 13.0389 45.5484 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0993 14.1414 45.6507 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5603 14.2094 40.4334 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1830 15.0227 39.3980 N 0 0 2 0 0 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1.1108 12.2047 37.1033 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.1893 13.0482 37.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7439 14.2445 37.6580 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7788 15.0903 36.5939 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5591 16.1092 37.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8171 17.2335 36.4419 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3912 17.3189 35.0457 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6695 18.7967 34.7850 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3671 19.2472 36.1227 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4266 18.3417 37.1258 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8417 15.9531 38.4122 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4653 14.7455 38.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7568 14.0697 39.8259 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5025 14.1917 40.6687 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7964 13.5840 41.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3151 12.2619 42.0685 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4222 12.2964 43.4162 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.9693 11.2609 44.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5665 10.0887 43.5106 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.0253 11.4102 45.4926 N 0 0 0 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38.1603 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2626 12.3482 37.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1284 12.6799 36.0832 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9740 12.3048 35.1306 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2914 12.5386 33.7633 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.0289 13.3368 34.2061 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.8848 13.0817 35.5649 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4924 12.7045 37.7714 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5773 12.5707 38.9970 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.3821 13.0676 39.9851 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1760 13.8756 40.9072 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2540 13.5849 42.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9795 14.4071 43.3727 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0400 13.6499 44.4101 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.9493 13.8327 45.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8113 15.0394 46.4083 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1767 12.9077 46.7369 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6095 11.8071 46.2473 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8138 11.6038 44.9326 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1987 10.2787 44.4279 C 0 0 0 0 0 1 0 0 0 0 0 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11.8186 37.0683 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.8915 11.2991 35.8620 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6777 10.1327 35.5575 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5179 11.6820 34.9629 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9792 12.7695 37.5250 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4124 12.6620 38.8128 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5679 13.8544 39.5892 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7834 12.7947 42.4555 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8587 13.1349 43.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 6 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 1 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 6 0 0 0 + 14 18 1 0 0 0 0 + 14 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 15 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 12 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 9 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 2 2 0 0 0 0 + 22 7 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 28 30 0 0 1 0 0 0 0 0999 V2000 + 4.8211 10.7106 43.8240 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.6999 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39.4263 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5980 13.8379 42.3835 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7631 13.5986 43.6488 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 6 1 1 0 0 0 + 5 4 1 0 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 22 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 21 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 2 0 0 0 0 + 14 20 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 15 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 7 1 0 0 0 0 + 23 2 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 23 23 0 0 1 0 0 0 0 0999 V2000 + 5.4075 11.4683 44.1622 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.9316 12.4782 45.0362 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.6463 12.4017 46.3289 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7159 13.2506 46.6605 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1964 13.8936 45.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5056 14.8998 46.0123 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4621 13.3917 44.4895 N 0 0 0 0 0 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35.1792 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.7246 15.3029 36.7280 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1.6140 14.4532 37.7653 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1901 13.2097 37.4008 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1317 12.3502 42.0048 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3022 12.2172 43.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 6 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 23 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 1 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 15 1 0 0 0 0 + 20 14 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 12 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 2 2 0 0 0 0 + 24 7 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 27 0 0 1 0 0 0 0 0999 V2000 + 4.9874 10.5544 45.2848 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4388 11.8853 45.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2629 12.4524 46.4882 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7846 13.6407 46.3692 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6428 14.2878 45.1869 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.1091 15.5701 45.1319 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9253 13.5964 44.0096 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9444 13.9350 42.6780 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9062 12.8175 42.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5249 12.5704 40.7789 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1144 12.9138 39.9262 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8919 13.9590 39.0930 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.1718 14.0821 38.0477 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5431 15.1952 37.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1441 15.4971 36.1954 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6314 16.6178 35.5123 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9878 16.8374 34.2395 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.3147 15.9085 34.2356 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.0249 15.0850 35.6161 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4053 15.8171 38.1347 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6488 15.1140 39.1357 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4830 15.6052 40.1381 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3338 11.8311 42.9258 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2839 12.3614 44.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 6 0 0 0 + 5 4 1 0 0 0 0 + 7 24 1 0 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 23 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 21 1 0 0 0 0 + 12 11 1 6 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 14 20 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 15 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 2 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 22 0 0 1 0 0 0 0 0999 V2000 + 1.7418 16.4067 43.5791 C 0 0 0 0 0 15 0 0 0 0 0 0 + 3.1957 16.1345 41.7897 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8870 17.4252 41.3311 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7952 17.8668 40.7926 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.1743 18.4396 39.9848 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.9658 17.8591 38.7157 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.8817 16.5436 38.7715 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.7445 16.7622 39.2984 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.3742 16.7109 40.4688 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9438 15.7497 42.1451 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0117 15.0222 42.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9940 13.8046 42.6703 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1277 13.3080 43.5514 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0324 12.4094 44.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1100 11.2946 44.0641 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2562 10.8117 44.9613 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5699 9.5283 43.6752 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4800 8.9250 44.2821 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9785 8.2404 45.0520 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4893 7.7273 45.2283 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.2915 8.6611 44.7166 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9840 11.6572 46.0398 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9480 12.5565 45.5981 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5073 13.2616 46.6223 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 11 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 3 1 0 0 0 0 + 6 8 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 4 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 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39.8239 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.8322 9.4884 40.0925 C 0 0 2 0 0 0 0 0 0 0 0 0 + 6.4221 8.6908 39.3382 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8376 7.5347 39.1946 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.4018 7.3532 38.0547 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.9562 8.8816 37.0370 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.6447 9.5445 38.1387 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.7507 8.8530 41.2744 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.2132 10.0782 41.5249 N 0 0 2 0 0 4 0 0 0 0 0 0 + 7.2230 10.4464 42.3188 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 4 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 6 0 0 0 + 11 2 1 0 0 0 0 + 11 10 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 1 0 0 0 + 14 23 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 6 0 0 0 + 16 22 1 0 0 0 0 + 16 23 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 17 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 1 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 27 0 0 1 0 0 0 0 0999 V2000 + 5.3972 10.0434 42.8932 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.9430 11.1230 43.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0829 11.0598 45.0096 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5787 12.1304 45.8118 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1229 13.2431 45.2919 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.8186 14.3799 46.1080 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.0084 13.3614 43.8770 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4906 14.2725 43.0498 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7059 13.8308 41.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3158 14.3570 40.6923 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2081 14.4598 40.0531 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.0259 14.8320 38.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8167 15.9764 38.3826 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5120 16.2082 37.1449 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.8246 17.2736 36.4002 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5835 18.3935 37.2749 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8310 19.4384 36.3151 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1075 19.0643 35.3760 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5263 17.6343 35.2848 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.6171 15.1919 36.6938 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0284 15.0200 35.3978 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.2945 14.3467 37.7046 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2822 12.5243 41.8542 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3814 12.2976 43.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 6 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 1 1 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 19 15 1 0 0 0 0 + 20 14 1 0 0 0 0 + 20 22 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 12 1 0 0 0 0 + 23 9 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 2 2 0 0 0 0 + 24 7 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 27 0 0 1 0 0 0 0 0999 V2000 + 5.3742 10.3782 43.9968 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.9175 11.5841 44.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8840 11.7412 45.8499 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2991 12.8564 46.3402 C 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4.3811 12.6434 43.6897 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 6 1 1 0 0 0 + 5 4 1 0 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 23 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 1 1 0 0 0 + 14 13 1 0 0 0 0 + 15 19 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 14 1 0 0 0 0 + 20 22 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 12 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 7 1 0 0 0 0 + 24 2 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 32 0 0 1 0 0 0 0 0999 V2000 + -0.0265 20.2554 31.5521 C 0 0 0 0 0 1 0 0 0 0 0 0 + -0.5453 19.7701 32.2753 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4215 18.7331 32.7876 C 0 0 2 0 0 3 0 0 0 0 0 0 + -1.0828 17.4385 32.7388 C 0 0 0 0 0 2 0 0 0 0 0 0 + -0.2976 16.2696 33.2204 C 0 0 0 0 0 2 0 0 0 0 0 0 + -0.6128 16.1231 34.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5424 15.1081 34.5791 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.5020 15.4760 35.5046 N 0 0 0 0 0 0 0 0 0 0 0 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41.4906 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.9720 10.9409 44.2500 N 0 0 0 0 0 1 0 0 0 0 0 0 + 4.7418 11.5416 45.3104 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7048 11.9729 44.9048 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4406 12.6230 46.0177 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8667 11.9064 43.4469 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3125 11.8358 42.7104 N 0 0 0 0 0 1 0 0 0 0 0 0 + 1.4994 12.1167 40.0667 C 0 0 0 0 0 1 0 0 0 0 0 0 + 0.2471 11.2635 39.7758 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 1 0 0 0 + 3 4 1 0 0 0 0 + 3 32 1 0 0 0 0 + 5 4 1 6 0 0 0 + 5 6 1 0 0 0 0 + 5 32 1 0 0 0 0 + 6 32 1 0 0 0 0 + 6 31 1 1 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 16 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 11 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 8 1 0 0 0 0 + 17 18 1 6 0 0 0 + 18 19 2 0 0 0 0 + 20 21 1 0 0 0 0 + 23 22 1 6 0 0 0 + 23 29 1 0 0 0 0 + 24 21 1 0 0 0 0 + 25 26 1 0 0 0 0 + 27 26 1 0 0 0 0 + 27 28 2 0 0 0 0 + 29 27 1 0 0 0 0 + 30 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46.8637 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.8524 12.7547 44.7684 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.7268 12.1456 43.7628 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2158 12.6426 42.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3274 12.8272 40.9902 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0087 12.6994 40.0254 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8894 12.9373 39.2241 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.5758 12.9118 37.9434 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2178 13.1150 37.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5732 13.2605 36.6545 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1298 13.9821 35.6739 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.5572 14.5897 34.7165 C 0 0 0 0 0 2 0 0 0 0 0 0 + -0.0953 14.7794 35.7229 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.1820 13.5266 36.4177 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.7458 12.7282 38.6802 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6605 12.9386 39.5717 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4727 13.2006 40.6266 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9938 13.9350 41.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4833 14.1702 41.7093 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7226 13.9753 42.7135 F 0 0 0 0 0 0 0 0 0 0 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0 0 + 4.2596 11.8194 44.6140 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.1833 11.7458 45.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8599 10.3154 46.5537 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7827 12.8159 46.7734 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6021 13.9300 46.2419 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7895 14.1272 44.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0518 15.1470 44.1333 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2582 14.6533 42.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6127 15.2407 41.5656 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7022 15.0685 40.4969 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9755 14.8173 39.2479 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.8825 15.6672 38.3144 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5593 15.4025 37.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3183 16.0396 36.5698 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0563 17.4770 36.4379 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6572 18.3599 35.4537 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.8467 17.4422 34.8724 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.6080 16.0549 35.8068 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2129 14.3519 37.9618 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0110 13.8521 39.0954 N 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13.8529 39.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6427 14.5226 38.4040 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4008 14.4545 37.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9931 15.0131 36.7882 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7046 14.9444 36.1731 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.1747 15.7124 34.7907 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1296 16.6434 35.1477 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6924 16.1608 36.3441 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.5844 13.5949 38.5158 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2723 13.3033 39.5049 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6700 12.8012 40.6209 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.7756 13.8975 43.9535 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4970 12.9670 44.8174 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 2 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 1 0 0 0 + 6 23 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 22 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 20 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 13 19 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 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18.2308 34.0066 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3924 18.5199 34.5180 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.9051 16.6948 36.7275 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1.2454 15.7011 37.8266 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0050 15.1434 37.9249 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5311 14.5059 42.7492 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7384 13.6074 43.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6961 13.5900 44.8836 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 23 1 0 0 0 0 + 6 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 22 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 3 0 0 0 0 + 11 10 1 6 0 0 0 + 12 11 1 0 0 0 0 + 13 19 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 14 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 11 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 2 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 27 0 0 1 0 0 0 0 0999 V2000 + 5.1661 9.9899 46.0867 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5865 11.2532 45.5963 C 0 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12.7415 43.8658 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5582 11.5184 44.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9385 10.4835 43.3017 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 1 0 0 0 + 11 10 1 0 0 0 0 + 12 18 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 13 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 10 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 7 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 22 5 1 0 0 0 0 + 23 2 1 0 0 0 0 + 24 23 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 27 0 0 1 0 0 0 0 0999 V2000 + 4.8420 11.4373 47.1645 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3406 12.2419 46.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5982 13.4674 46.5444 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1221 14.2658 45.6227 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3871 13.9877 44.2458 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9873 14.7062 43.2090 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6059 14.0230 42.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7848 14.5300 40.9188 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1504 14.2676 40.0097 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7767 14.9492 38.8193 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1187 16.2448 38.4495 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8583 16.2865 37.2190 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.0471 17.2910 36.4022 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5250 17.4278 35.3827 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7770 18.9759 35.4108 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6358 19.4940 36.0111 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6238 18.5481 36.9773 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2382 15.1043 36.9042 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8873 14.6247 35.5999 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.1128 14.2657 37.9612 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2098 12.9325 42.5191 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1371 12.9284 43.8313 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6164 12.0111 44.8161 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4522 10.8281 44.3868 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 3 2 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 21 1 0 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36.0413 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.4545 16.3856 36.1119 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2956 17.2068 35.1735 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9284 17.4647 36.5864 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.8333 15.0126 38.9910 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3282 14.9770 39.6520 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2630 15.4552 40.9198 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3138 13.1190 42.6273 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5122 12.5658 43.7544 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.2959 11.8539 44.0507 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 6 4 1 0 0 0 0 + 7 23 1 0 0 0 0 + 7 6 1 1 0 0 0 + 8 9 1 6 0 0 0 + 8 22 1 0 0 0 0 + 8 7 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 20 1 0 0 0 0 + 11 10 1 6 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 13 19 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 14 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 23 22 1 6 0 0 0 + 23 24 1 0 0 0 0 + 23 6 1 0 0 0 0 + 24 2 2 0 0 0 0 +M END +$$$$ + + 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C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1973 17.5684 34.9061 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.3160 15.2210 36.4813 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4866 15.1179 35.3540 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.0151 14.4466 37.5595 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8358 12.8307 41.7661 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0957 12.6285 43.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 6 4 1 0 0 0 0 + 6 7 1 1 0 0 0 + 8 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 24 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 16 1 1 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 16 1 0 0 0 0 + 21 15 1 0 0 0 0 + 21 23 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 13 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 2 2 0 0 0 0 + 25 8 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 5.0680 10.5410 42.5975 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.6278 11.6888 43.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 + 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43.2159 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2645 11.7685 43.8639 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2269 10.5713 43.0123 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 4 1 0 0 0 0 + 8 22 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 20 1 0 0 0 0 + 11 10 1 6 0 0 0 + 12 11 1 0 0 0 0 + 13 19 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 14 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 6 1 0 0 0 0 + 24 2 2 0 0 0 0 + 25 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 4.3830 12.3529 47.3868 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2043 12.6712 45.8868 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2924 11.5568 45.0754 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1404 11.7247 43.8200 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.9973 10.7044 42.8965 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9626 12.9856 43.2606 N 0 0 0 0 0 0 0 0 0 0 0 0 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12.9514 39.9458 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5122 12.4190 40.7483 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0909 12.5035 42.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1202 13.5688 42.8215 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1829 13.1398 43.9828 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.8819 13.8457 45.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3857 15.0782 45.3377 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9766 13.2959 46.5184 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4721 12.0837 46.5414 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7722 11.4434 45.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1971 10.0927 45.2963 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5515 11.9507 44.0833 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4698 11.5193 42.8899 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8662 15.2962 39.5211 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8649 15.5533 40.5476 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.6384 16.0914 38.6325 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8422 17.2354 36.3064 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 6 0 0 0 + 3 26 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 25 1 0 0 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2.5215 12.5046 37.9689 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1367 13.4508 37.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5720 13.8857 36.1630 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4295 13.7566 35.0442 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7506 14.0696 33.8222 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.5734 14.5380 34.2452 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.4034 14.0020 35.6789 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2109 13.8843 37.8677 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3412 13.4542 39.0045 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0385 14.2453 40.2233 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8563 13.0876 42.5997 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9995 13.1285 43.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7535 14.1128 44.9038 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6287 15.6527 44.4677 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 2 0 0 0 0 + 2 1 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 3 1 0 0 0 0 + 6 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 22 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 6 0 0 0 + 12 11 1 0 0 0 0 + 13 19 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 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34.9049 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.2157 15.2877 35.7545 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9058 15.6786 37.9148 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2459 14.7862 38.8062 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1369 15.2405 39.9231 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8834 13.8265 42.5525 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0350 13.4914 43.8068 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8968 14.3455 44.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1290 15.7388 44.5378 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9446 14.0071 46.1312 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 1 0 0 0 + 5 4 1 0 0 0 0 + 6 20 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 6 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 17 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 15 14 1 6 0 0 0 + 15 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 12 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 9 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 4 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 24 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 26 30 0 0 1 0 0 0 0 0999 V2000 + 4.7202 10.3930 42.6067 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4025 11.4627 43.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5204 11.2819 44.8539 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2187 12.3119 45.8302 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3701 11.9175 47.5086 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9051 13.5336 45.4357 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.6146 14.5901 46.3704 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9067 13.7637 44.0338 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7427 14.9391 43.4176 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7962 14.5433 42.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0410 15.4451 40.9366 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.1563 16.6926 40.8598 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0890 15.9000 40.2137 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.8472 15.7537 38.7246 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.1209 16.7369 37.9518 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6210 16.3875 36.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6923 17.4718 35.8526 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1491 17.3027 34.7192 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2689 18.5646 34.0981 C 0 0 0 0 0 2 0 0 0 0 0 0 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N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8815 14.7522 42.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0326 15.5990 41.3477 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3443 15.4761 40.2825 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5482 15.2052 39.1185 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.4627 16.0438 38.1997 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4386 15.4353 37.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1538 16.0635 36.2019 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0912 15.7605 35.4743 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.2681 16.3826 34.2252 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.8783 17.6483 33.8161 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4691 18.3678 34.9761 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8272 17.4153 35.9987 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0546 14.3081 37.6793 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7549 14.0206 38.8160 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9899 12.7041 39.4411 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8083 13.3758 42.2495 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0639 12.9673 43.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 1 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 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1.8518 15.7894 36.2454 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2020 17.1656 35.7670 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0217 17.4912 34.7999 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.6521 16.2154 34.2057 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.3282 15.2133 35.4107 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.5125 14.1487 35.0379 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.9863 16.1119 38.3025 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5367 15.2819 39.0791 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4729 15.6537 40.1847 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7976 13.8506 42.5343 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9444 13.4884 43.7844 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 6 1 1 0 0 0 + 5 4 1 0 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 24 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 22 1 0 0 0 0 + 12 11 1 6 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 14 21 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 6 0 0 0 + 19 15 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 25 1 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17.8263 34.4436 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.4591 17.7212 34.1363 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2233 16.5585 34.8643 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0902 14.7085 37.0197 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9616 13.9940 38.1942 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8577 13.2957 38.9551 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9190 13.2581 41.9783 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0873 12.8883 43.2121 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 1 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 2 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 6 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 6 0 0 0 + 14 13 1 0 0 0 0 + 15 21 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 16 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 13 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 10 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 2 1 0 0 0 0 + 25 8 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 26 0 0 1 0 0 0 0 0999 V2000 + 4.8966 15.4045 38.4669 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.6306 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N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2159 12.7615 43.4528 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4286 9.8967 38.7669 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.3758 9.5195 38.2325 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3 2 1 6 0 0 0 + 3 33 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 1 0 0 0 + 8 7 1 0 0 0 0 + 8 17 1 0 0 0 0 + 8 18 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 16 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 11 1 0 0 0 0 + 17 16 1 6 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 1 0 0 0 + 19 21 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 31 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 30 1 0 0 0 0 + 22 23 1 1 0 0 0 + 23 25 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 26 2 0 0 0 0 + 30 28 1 0 0 0 0 + 31 30 1 0 0 0 0 + 32 6 1 0 0 0 0 + 33 32 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 33 37 0 0 1 0 0 0 0 0999 V2000 + 2.6121 20.7799 31.4582 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.5713 20.0691 31.4447 O 0 0 0 0 0 0 0 0 0 0 0 0 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42.9576 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.1008 13.0612 44.0552 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.1750 12.9590 45.3370 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9735 12.4304 46.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4511 12.1777 47.2802 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1725 11.4183 46.2410 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9088 13.3929 47.4124 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1154 13.4737 45.6796 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6752 13.5076 44.3705 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7150 12.2291 43.0080 N 0 0 1 0 0 0 0 0 0 0 0 0 + 4.2333 11.5353 41.9491 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 11 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 10 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 1 0 0 0 + 9 6 1 0 0 0 0 + 9 5 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 6 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 26 1 0 0 0 0 + 16 15 1 6 0 0 0 + 16 25 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 24 1 1 0 0 0 + 18 23 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 22 1 0 0 0 0 + 21 19 1 0 0 0 0 + 23 19 1 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40.7051 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5005 15.2235 39.5499 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5084 15.3466 38.5259 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.4622 16.1049 37.6294 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2031 15.6537 36.9333 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0419 16.3234 35.7757 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9363 17.8818 35.6482 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4686 18.5384 34.4031 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.6916 17.4476 33.8616 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.3540 16.1751 35.0155 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.6754 14.5871 37.3212 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3851 14.2852 38.4745 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5663 13.0058 39.1715 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.0075 15.4623 43.2889 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8426 14.3562 43.9471 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 6 0 0 0 + 3 4 1 0 0 0 0 + 5 3 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 6 2 0 0 0 0 + 8 25 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 24 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 6 0 0 0 + 14 13 1 0 0 0 0 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35.8052 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6156 17.9353 36.1170 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5763 18.8239 35.0197 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2925 17.8914 34.0776 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4645 16.3453 34.7071 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3066 14.4460 36.8702 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1188 13.9313 38.2574 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0298 13.0254 38.7915 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.1683 14.8072 43.4047 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8203 13.6937 43.8773 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 1 0 0 0 + 3 4 1 0 0 0 0 + 4 5 3 0 0 0 0 + 6 3 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 7 2 0 0 0 0 + 9 26 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 25 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 1 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 17 1 0 0 0 0 + 22 16 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 14 1 0 0 0 0 + 23 24 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 6.5003 10.1929 42.4087 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.8838 10.2341 43.2655 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1642 11.2170 44.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1041 10.9829 45.3615 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6450 11.8475 46.3176 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0264 12.8713 45.8557 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.4651 13.8580 46.7149 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8884 13.0857 44.4817 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0544 13.9727 43.9031 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1616 13.6365 42.6459 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3337 14.1621 41.4854 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1252 13.0753 40.4051 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6797 13.5486 39.1366 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.1779 14.1498 38.1947 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2554 14.6685 37.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7650 15.4223 36.3868 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3409 16.1657 35.8253 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6046 16.9724 34.7332 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.6742 16.4052 34.6860 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.3921 15.3362 35.8903 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1773 13.7812 37.4600 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9812 13.2278 38.7702 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9753 12.5325 39.5367 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2022 12.7162 42.3731 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4515 12.2674 43.5664 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 6 0 0 0 + 8 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 6 0 0 0 + 14 13 1 0 0 0 0 + 15 21 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 16 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 13 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 10 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 3 2 0 0 0 0 + 25 8 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 26 29 0 0 1 0 0 0 0 0999 V2000 + 3.1374 16.4110 44.5940 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5006 15.3914 43.7499 O 0 0 0 0 0 0 0 0 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37.3342 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2368 13.0190 38.5041 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9077 13.8469 39.6241 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7182 13.0981 42.0859 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8413 13.2041 43.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 8 1 1 0 0 0 + 7 5 1 0 0 0 0 + 9 7 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 25 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 6 0 0 0 + 15 14 1 0 0 0 0 + 16 22 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 17 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 14 1 0 0 0 0 + 23 24 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 9 1 0 0 0 0 + 26 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 27 31 0 0 1 0 0 0 0 0999 V2000 + 3.1733 14.6780 45.2477 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8012 13.4255 45.0057 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.0842 12.5816 45.9568 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7757 12.7965 47.6216 Cl 0 0 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15.8287 39.5690 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6078 16.5233 40.9302 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8439 13.7456 42.5575 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0812 13.0512 43.6688 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 3 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 27 1 0 0 0 0 + 10 6 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 12 26 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 24 1 0 0 0 0 + 15 14 1 1 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 17 23 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 18 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 27 30 0 0 1 0 0 0 0 0999 V2000 + 4.8330 10.7837 43.7126 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4376 12.0504 43.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1873 12.6467 44.9174 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3593 12.1459 46.1994 C 0 0 0 0 0 0 0 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37.1735 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0807 11.9695 36.6122 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8198 12.1473 41.4345 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1018 12.7035 42.5970 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 6 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 3 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 3 0 0 0 0 + 10 7 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 12 26 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 6 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 18 1 0 0 0 0 + 23 17 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 15 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 10 1 0 0 0 0 + 27 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 26 29 0 0 1 0 0 0 0 0999 V2000 + 5.0662 10.3532 45.2188 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5163 11.6715 45.0926 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.2104 12.4682 46.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3814 12.0021 47.7408 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6776 13.7319 45.9116 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6593 14.1824 44.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4048 15.5149 44.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5650 16.5982 44.4318 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9140 13.3476 43.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7586 13.5308 42.2675 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8088 12.3136 41.7428 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2457 11.9315 40.4000 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9408 12.4041 39.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7055 13.4927 38.8079 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8526 13.5342 37.8375 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2411 14.6038 37.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8168 14.8478 36.0183 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6799 15.0385 35.5856 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.9362 15.8042 34.2323 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1755 15.3794 33.7294 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6995 14.9812 34.7907 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1857 15.3676 37.8564 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5009 14.6800 38.8040 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0399 15.4135 40.0917 C 0 0 0 0 0 1 0 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15.4521 45.5902 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5713 13.9939 43.6783 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2512 14.9425 42.8086 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3204 14.2826 41.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0908 14.6632 40.3391 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3909 14.3305 39.3676 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.0638 14.9682 38.2537 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.6479 16.0656 37.7385 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1542 16.1031 36.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4585 17.0163 35.5705 N 0 0 0 0 0 4 0 0 0 0 0 0 + 2.1048 16.7862 34.2565 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4191 18.3142 34.3993 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.7648 18.2168 35.9167 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.1906 15.0607 36.2463 N 0 0 0 0 0 2 0 0 0 0 0 0 + 0.9774 14.5783 37.5360 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1144 13.7178 37.6328 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7389 13.0513 41.7783 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9350 12.9049 43.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 6 1 6 0 0 0 + 5 4 1 0 0 0 0 + 7 5 1 0 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C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 8 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 5 1 0 0 0 0 + 9 10 1 6 0 0 0 + 9 4 1 0 0 0 0 + 9 26 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 25 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 1 0 0 0 + 15 14 1 0 0 0 0 + 16 22 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 21 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 1 0 0 0 + 19 20 1 0 0 0 0 + 19 21 1 0 0 0 0 + 21 20 1 1 0 0 0 + 22 23 1 0 0 0 0 + 23 14 1 0 0 0 0 + 23 24 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 2 2 0 0 0 0 + 27 28 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 4.5608 10.8078 43.5733 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3308 12.0327 44.3579 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.2850 12.0424 45.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6344 10.6726 46.5627 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8821 13.2189 46.3646 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5959 14.3044 45.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3395 15.4336 46.3652 O 0 0 0 0 0 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42.5006 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9778 12.2534 42.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6509 11.8398 40.6959 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2302 12.2096 39.7916 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1113 13.4602 38.9193 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4938 13.3373 37.7956 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8302 14.2824 37.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7895 13.8762 35.7447 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8350 13.8853 35.0838 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6456 13.1376 33.7765 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.9615 14.1099 32.8537 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4885 13.0786 34.7133 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2175 14.9751 37.7353 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6707 14.5418 38.8860 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5017 15.2411 39.9049 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2704 11.4451 43.1375 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2135 12.1620 44.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 1 0 0 0 + 5 4 1 0 0 0 0 + 7 24 1 0 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 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0 + 3.0608 15.7671 38.4248 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5082 15.0331 37.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2084 15.5420 36.2395 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8862 15.2585 35.0885 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0875 16.8683 34.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1349 16.9217 33.5121 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1187 17.8728 34.5995 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1537 16.8125 35.9427 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3373 13.8153 37.7055 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0545 13.6301 38.8560 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4406 12.3909 39.4976 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9917 14.7286 43.9024 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1598 13.6094 44.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 6 0 0 0 + 5 4 1 0 0 0 0 + 7 5 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 24 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 6 0 0 0 + 13 12 1 0 0 0 0 + 14 21 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 20 1 0 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15.7103 38.0955 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.8738 16.6759 37.4896 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3766 16.6684 36.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6059 17.7956 35.4300 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0960 17.9521 34.2203 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7352 19.1567 33.8317 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6706 19.8674 34.8569 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3666 19.0383 36.1013 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.4660 15.8048 35.9705 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1.4848 15.1117 37.1579 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5142 14.0583 37.3613 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.0449 14.9762 42.9518 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6210 14.1584 43.8241 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 6 0 0 0 + 3 4 1 0 0 0 0 + 5 3 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 10 7 1 0 0 0 0 + 11 28 1 0 0 0 0 + 11 6 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 13 27 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 3 0 0 0 0 + 16 15 1 6 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 23 1 0 0 0 0 + 19 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36.6029 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6028 15.2868 35.9290 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.9496 16.1195 34.5700 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.9709 17.1699 34.9807 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1782 18.4626 34.7014 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2243 18.1700 34.0027 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.5149 16.6388 36.1557 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.6495 13.7805 38.1956 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4785 13.4792 39.1954 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6126 12.1830 39.8463 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2268 14.4542 44.0271 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2182 13.3719 44.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 6 0 0 0 + 5 4 1 0 0 0 0 + 7 5 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 25 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 1 0 0 0 + 13 12 1 0 0 0 0 + 14 22 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 21 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 15 1 0 0 0 0 + 22 23 1 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2 0 0 3 0 0 0 0 0 0 + 3.1423 18.3115 35.9877 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0589 19.2786 35.3429 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0986 18.9308 36.8672 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6541 17.3597 36.7334 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.0254 14.2678 37.6626 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9037 13.8377 38.8447 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8086 12.8777 39.3557 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.1039 13.8490 44.0566 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9644 13.0580 44.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 6 0 0 0 + 5 4 1 0 0 0 0 + 7 5 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 25 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 1 0 0 0 + 13 12 1 0 0 0 0 + 14 22 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 21 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 1 0 0 0 + 17 18 1 0 0 0 0 + 17 21 1 0 0 0 0 + 18 20 1 0 0 0 0 + 19 18 1 0 0 0 0 + 21 18 1 1 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 12 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 2 2 0 0 0 0 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43.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2493 8.5812 42.4310 F 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8956 10.0850 42.3247 F 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0419 8.7293 43.9990 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7394 12.3318 42.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2326 12.1008 41.4417 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4536 13.2836 41.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7322 13.3849 39.8824 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1666 12.0908 38.8946 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0156 12.9333 38.0795 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.7527 13.1420 36.9348 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6364 14.1722 36.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9522 14.9595 35.6901 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2142 16.1146 35.5987 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5197 16.6679 34.4773 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.8289 16.4834 34.7048 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0628 15.0802 35.1019 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9319 13.7523 37.4878 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6309 13.0749 38.1687 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3382 12.3383 39.1096 C 0 0 0 0 0 1 0 0 0 0 0 0 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N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0784 11.6041 42.7377 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6031 12.5629 41.9067 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0063 12.3735 40.6093 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1581 12.6855 39.5604 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6798 13.8665 38.8982 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1.6705 14.1370 38.0594 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2114 15.2220 37.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7361 15.6144 36.2056 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3946 15.2568 36.1326 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.3906 15.7369 35.0911 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.3781 16.6759 34.5605 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2575 16.7590 35.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6069 17.9259 35.4638 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2544 15.8255 38.0102 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6320 14.9327 38.8475 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5743 15.3990 40.0181 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7666 13.7406 42.4197 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9243 13.4443 43.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 6 1 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8.0816 38.8193 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6336 7.5420 38.7484 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.5977 6.9272 37.3023 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.2695 7.1874 36.7876 C 0 0 2 0 0 3 0 0 0 0 0 0 + 7.2874 7.3262 35.3637 O 0 0 0 0 0 1 0 0 0 0 0 0 + 6.4790 7.6411 37.8169 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.7428 9.1273 40.9783 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.9224 9.8340 41.7133 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3916 10.5451 42.7800 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.1708 13.4946 42.5876 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4143 13.9798 43.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 6 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 1 0 0 0 0 + 12 22 1 0 0 0 0 + 12 11 1 1 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 14 21 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 6 0 0 0 + 18 17 1 0 0 0 0 + 18 20 1 0 0 0 0 + 20 15 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 9 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 7 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15.3034 39.8303 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6153 15.7752 38.5835 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.0456 16.8077 38.0400 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6267 16.7207 36.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7764 17.7661 35.8970 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5705 19.0190 36.4567 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7584 19.7657 35.1564 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7195 18.9963 34.1587 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1442 17.8202 34.6285 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.7696 15.7056 36.4457 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1.8257 15.0774 37.6224 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8397 14.0559 37.7220 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2245 13.4240 42.3568 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1401 13.0986 43.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 1 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 23 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 3 0 0 0 0 + 12 11 1 6 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 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38.2906 N 0 0 0 0 0 4 0 0 0 0 0 0 + 1.8330 12.4308 37.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4194 12.4895 36.0921 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2776 12.9396 34.9061 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.2644 13.3783 33.6622 C 0 0 0 0 0 3 0 0 0 0 0 0 + -0.0480 12.9949 34.2742 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.3405 12.5928 35.7071 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0409 12.7869 37.7425 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0892 13.0900 38.9341 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5299 14.4407 39.9012 C 0 0 0 0 0 15 0 0 0 0 0 0 + 2.8661 15.5376 39.6825 C 0 0 0 0 0 15 0 0 0 0 0 0 + 3.2458 16.4023 40.2264 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0767 15.6117 39.9707 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8124 13.3927 42.4585 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9223 13.6104 43.7666 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 6 2 0 0 0 0 + 5 4 1 0 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 26 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 20 1 0 0 0 0 + 14 13 2 0 0 0 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16.7425 34.7092 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1560 16.6629 36.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4227 17.7430 36.1956 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9453 15.6016 38.3745 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8048 15.0905 39.1842 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7699 15.4359 40.2760 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4807 11.4402 42.7094 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4643 11.8492 43.9564 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 1 0 0 0 + 5 4 1 0 0 0 0 + 7 25 1 0 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 24 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 22 1 0 0 0 0 + 12 11 1 6 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 14 21 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 15 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 2 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 5.0419 10.0337 43.0481 C 0 0 0 0 0 1 0 0 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37.9163 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5646 13.3483 38.9371 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7657 12.1579 39.6250 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8670 12.7967 42.2579 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1736 12.3003 43.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 6 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 1 0 0 0 + 13 12 1 0 0 0 0 + 14 21 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 1 0 0 0 + 19 15 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 12 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 9 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 2 2 0 0 0 0 + 25 7 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 4.5322 10.0551 43.2179 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4578 11.0157 44.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5649 10.7379 45.4502 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3784 11.7466 46.5294 C 0 0 0 0 0 3 0 0 0 0 0 0 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42.5601 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.3185 7.8816 42.6393 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.4998 7.9943 42.4632 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0485 9.0365 43.2337 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.5085 10.3623 42.9625 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2131 13.1357 43.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7834 13.7902 41.9581 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3720 14.9614 42.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1642 16.1686 41.5467 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6683 16.0792 40.5851 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7977 15.9690 39.2736 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.8490 16.9470 38.4268 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7262 16.2606 37.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6583 16.9434 36.0733 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5420 16.5320 34.9764 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5749 17.6076 34.0184 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6950 19.0929 34.8890 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9222 18.6216 36.1823 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6692 14.9899 37.3847 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8392 14.7785 38.6931 N 0 0 0 0 0 0 0 0 0 0 0 0 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14.3568 41.7801 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1707 14.0995 40.7564 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7182 14.0674 39.5623 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.4210 14.9698 38.7261 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1604 14.5721 37.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9678 15.2924 36.5636 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2680 16.5139 36.4010 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2399 16.9754 35.1727 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6332 15.8515 34.3594 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4601 14.8048 35.3322 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7703 13.4681 37.8265 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7134 13.2079 39.0592 N 0 0 2 0 0 0 0 0 0 0 0 0 + 4.4124 12.2220 39.6458 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1274 11.0996 38.9550 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4740 11.7076 39.9201 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1287 13.0221 42.7552 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3351 12.6437 43.9615 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 6 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 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40.8866 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4764 11.5514 42.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2331 12.9082 42.7942 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1605 12.6944 44.0269 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.7982 13.5791 45.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4256 14.9895 44.8047 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8481 13.2664 46.3633 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2960 12.0169 46.6180 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6404 11.1278 45.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2804 9.8799 45.9289 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.6110 11.4881 44.3166 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8759 10.7959 43.1719 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0782 10.3809 38.2941 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1755 9.0922 38.0257 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.3939 11.2347 37.4989 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 6 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 4 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 6 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 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42.2796 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9451 12.9173 43.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 1 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 6 0 0 0 + 11 10 1 0 0 0 0 + 13 11 1 6 0 0 0 + 14 13 1 0 0 0 0 + 15 21 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 16 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 13 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 9 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 2 2 0 0 0 0 + 25 7 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 29 32 0 0 1 0 0 0 0 0999 V2000 + 3.1545 14.5724 46.3082 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.6745 13.6200 45.3018 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.2916 12.5188 45.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3444 11.9678 47.2333 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7750 11.6754 44.5566 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7022 12.0174 43.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2880 11.1129 42.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 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C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7999 13.2968 42.9329 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1332 12.9274 44.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 26 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 24 1 0 0 0 0 + 12 11 1 6 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 14 23 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 1 0 0 0 + 18 22 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 19 1 0 0 0 0 + 22 15 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 7 1 0 0 0 0 + 27 2 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 27 29 0 0 1 0 0 0 0 0999 V2000 + 3.6275 14.5178 46.2514 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8789 13.4595 45.2436 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.2637 12.2659 45.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3632 11.8312 47.2694 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6038 11.2777 44.5804 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5081 11.5413 43.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8709 10.5069 42.2829 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.7065 9.5988 42.9142 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2714 10.0473 41.6729 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0064 12.7769 42.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5010 13.1873 41.7435 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8672 14.6347 41.8722 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1788 15.3626 40.6325 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5898 14.5291 39.5704 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6676 14.1791 38.3113 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.7119 14.6355 37.2690 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1393 14.8134 37.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1141 15.6944 35.9395 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3710 16.3853 35.7373 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.8506 17.7405 34.7725 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6861 18.1125 35.3457 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.0483 16.1540 35.2172 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.5309 14.0929 37.4999 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3858 13.3585 38.4554 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4348 12.1846 39.2562 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7459 14.9110 43.2021 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8204 13.7247 43.8694 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 1 0 0 0 + 3 4 1 0 0 0 0 + 5 3 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 9 7 1 0 0 0 0 + 10 6 2 0 0 0 0 + 10 27 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 26 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 24 1 0 0 0 0 + 15 14 1 1 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 17 23 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 1 0 0 0 0 + 22 18 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 30 33 0 0 1 0 0 0 0 0999 V2000 + 3.5098 14.9903 45.8910 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9259 13.7196 45.3509 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.1367 12.6403 46.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9564 12.6232 47.7660 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5295 11.3896 45.4209 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6665 11.2674 44.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9362 9.9204 43.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2130 9.9082 42.9842 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8444 9.6769 42.7301 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9394 8.9256 44.4577 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4682 12.4435 43.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5873 12.6441 42.2239 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9144 13.9800 41.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5620 14.1402 40.5520 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5768 13.4868 39.5564 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8054 13.4777 38.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1899 13.7576 38.4285 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0260 14.2370 37.2027 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.2353 15.1350 36.8558 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6624 15.9558 37.8438 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0607 17.3353 37.0050 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.7972 17.0945 35.6979 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0454 15.4873 35.6238 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8967 13.4060 36.4353 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6250 13.1684 35.0160 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0484 12.3148 34.5241 C 0 0 0 0 0 1 0 0 0 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36.2474 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.8624 14.4270 37.6718 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4239 13.7089 38.8803 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2603 12.5592 39.6749 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9434 11.5129 39.8375 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.2026 11.5209 39.2765 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8459 13.1782 42.5183 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1155 12.9476 43.8107 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 2 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 10 7 1 0 0 0 0 + 11 6 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 6 0 0 0 + 17 16 1 0 0 0 0 + 18 24 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 19 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 16 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 13 1 0 0 0 0 + 29 30 1 0 0 0 0 + 30 2 1 0 0 0 0 + 30 11 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 32 35 0 0 1 0 0 0 0 0999 V2000 + 10.3091 6.6685 41.1676 C 0 0 0 0 0 1 0 0 0 0 0 0 + 9.1020 6.2569 41.7488 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1152 7.2068 41.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0185 6.7885 42.2316 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.8499 7.4045 41.7759 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.7483 8.3024 40.8023 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5639 8.8848 40.9447 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5299 10.2417 41.2550 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4553 11.1583 40.3238 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4485 12.2320 40.8866 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3271 13.4917 40.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0552 14.4439 39.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8340 15.6835 39.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9326 15.3438 38.3866 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2207 16.3048 37.8125 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7856 17.5713 38.1307 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.6280 18.6533 37.0986 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6695 19.6095 37.0948 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6503 19.8911 38.2765 C 0 0 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37.5265 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2818 15.6615 37.5796 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.3174 17.2330 37.1991 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3234 18.6499 36.4404 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2279 19.6471 36.7923 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0348 19.4088 35.9971 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.7575 17.1050 36.5676 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.9104 14.7860 37.8926 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4225 12.2387 42.2311 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4654 11.9803 43.5416 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2775 11.8185 44.7560 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 22 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 6 0 0 0 + 8 7 1 0 0 0 0 + 8 21 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 6 0 0 0 + 12 11 1 0 0 0 0 + 13 20 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 20 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 15 1 0 0 0 0 + 20 11 1 0 0 0 0 + 21 22 1 0 0 0 0 + 23 4 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 4.5960 11.8219 40.5787 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2777 12.5351 41.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5579 11.8925 42.9957 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2865 12.5021 44.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5075 11.9229 45.3057 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1264 12.4519 46.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3146 12.1951 48.2208 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4136 13.6514 46.5392 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2383 14.2967 45.3449 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5926 13.7085 44.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3729 14.3716 43.0080 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7263 13.8263 41.8646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2849 14.4339 40.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9397 14.7637 39.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6050 15.3007 38.3606 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.0330 16.3144 37.7554 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4110 16.3426 36.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5155 17.2330 35.5920 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2999 18.6534 36.2987 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4184 19.6384 35.1967 C 0 0 0 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39.2412 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2986 15.6635 39.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7599 16.6280 38.8194 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5549 18.2186 39.4087 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6837 18.1179 40.1251 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0492 16.7421 40.9781 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1739 15.7179 40.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5141 13.0009 42.8766 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6615 12.7389 43.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4053 11.8172 44.2771 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0134 11.2845 43.3826 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.1223 10.5585 44.1458 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.9045 10.3351 43.5949 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.5747 11.1350 43.9812 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1387 13.3870 44.9278 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2258 13.0326 46.5784 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 2 21 2 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 14 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 13 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 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4.1768 12.5939 40.1394 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.2919 14.1769 43.2380 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2770 14.0003 44.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7002 14.9630 45.3078 N 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9053 12.9548 45.1872 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.8386 12.7707 47.1115 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 19 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 2 0 0 0 0 + 6 16 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 6 0 0 0 + 10 9 1 0 0 0 0 + 10 15 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 14 1 1 0 0 0 + 15 7 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 19 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 20 1 6 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 21 23 0 0 1 0 0 0 0 0999 V2000 + 6.6491 7.9873 45.3724 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.0681 8.8987 44.8509 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5794 9.9772 44.0431 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0702 10.9877 44.8945 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4623 12.0249 44.1794 C 0 0 0 0 0 0 0 0 0 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0 + 7.7025 8.5041 41.1747 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.5638 9.2383 40.7606 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.0405 10.2252 41.6292 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.2858 10.0649 42.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5806 12.4110 45.2983 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8393 13.4607 45.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4770 13.9582 46.5580 N 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5192 14.0953 44.1002 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.0157 15.9104 44.1110 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5051 13.7981 39.1101 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.8977 13.6246 37.5774 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 25 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 22 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 9 19 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 13 1 0 0 0 0 + 18 10 1 0 0 0 0 + 20 19 2 0 0 0 0 + 20 21 1 0 0 0 0 + 22 23 1 6 0 0 0 + 22 20 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10.7466 44.0060 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.6387 10.0513 43.3853 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.0276 8.9977 42.4846 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1444 8.0853 43.2162 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9551 8.7927 43.9728 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0530 12.9430 45.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1399 12.5497 47.0232 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 2 23 2 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 14 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 13 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 13 12 2 0 0 0 0 + 13 5 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 15 23 1 0 0 0 0 + 17 22 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 0 0 0 0 + 23 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 5.6296 11.1083 35.6190 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5843 11.3464 36.9187 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8718 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44.9341 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2441 12.7164 46.8346 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 3 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 22 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 2 0 0 0 0 + 7 19 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 6 0 0 0 + 10 9 1 0 0 0 0 + 11 16 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 10 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 8 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 22 2 0 0 0 0 + 20 21 1 0 0 0 0 + 22 23 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 26 29 0 0 1 0 0 0 0 0999 V2000 + 2.9514 15.1484 45.9517 N 0 0 0 0 0 1 0 0 0 0 0 0 + 3.3972 14.4348 44.7936 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2003 14.9131 43.4654 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5733 14.1369 42.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2709 14.4835 41.0462 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2440 13.5299 40.0224 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4676 14.0616 39.0031 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.7429 13.3040 37.9959 C 0 0 0 0 0 0 0 0 0 0 0 0 + 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39.8510 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1916 15.3769 40.8753 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4889 14.1351 40.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5501 13.9244 43.3018 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6077 13.7502 44.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0740 14.6590 45.5725 N 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2526 12.7542 45.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2957 12.4514 47.1644 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 3 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 20 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 2 0 0 0 0 + 7 17 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 16 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 16 15 2 0 0 0 0 + 16 8 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 20 2 0 0 0 0 + 18 19 1 0 0 0 0 + 20 21 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 2.3801 15.5818 37.8145 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.6996 14.3807 37.1755 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.5154 14.0997 35.8545 N 0 0 0 0 0 2 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42.3261 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8211 12.7096 41.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5223 12.4145 40.2537 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3358 11.3617 39.7697 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6375 10.2452 39.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8095 10.1618 38.0912 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3230 8.7459 37.9350 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7929 8.0814 38.8270 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6890 8.8139 40.0818 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4583 13.9571 42.0605 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.3332 15.5712 41.2325 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 1 0 0 0 + 4 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 5 1 0 0 0 0 + 13 8 2 0 0 0 0 + 14 4 1 0 0 0 0 + 15 23 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 18 22 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 19 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 23 24 1 1 0 0 0 + 23 2 1 0 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5.4823 10.7013 45.7872 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.6698 10.3411 44.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1176 12.8533 44.2318 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4796 14.0273 44.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0842 14.6434 45.2672 N 0 0 0 0 0 1 0 0 0 0 0 0 + 3.3294 14.5777 42.8798 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.8348 16.3588 42.6951 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 2 6 1 0 0 0 0 + 2 1 1 6 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 24 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 21 1 0 0 0 0 + 12 20 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 20 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 19 1 0 0 0 0 + 22 21 2 0 0 0 0 + 22 23 1 0 0 0 0 + 24 25 1 1 0 0 0 + 24 22 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 2.2519 11.7591 37.5108 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.7646 10.6296 38.2011 C 0 0 0 0 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C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8227 14.6963 45.0220 N 0 0 0 0 0 1 0 0 0 0 0 0 + 3.3675 13.8958 42.7400 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.8092 15.5114 42.0237 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 6 2 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 24 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 21 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 19 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 12 1 0 0 0 0 + 20 15 2 0 0 0 0 + 22 21 2 0 0 0 0 + 22 23 1 0 0 0 0 + 24 25 1 6 0 0 0 + 24 22 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 17 18 0 0 1 0 0 0 0 0999 V2000 + 7.4777 8.2430 44.0415 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.7971 9.2570 43.9671 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9630 10.3457 43.4793 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3262 10.9911 44.5063 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5492 12.0832 44.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4035 12.3506 42.8162 N 0 0 0 0 0 4 0 0 0 0 0 0 + 3.7136 13.4199 42.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5670 13.7044 41.0550 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0420 12.9251 40.0548 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6907 13.3588 38.8694 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1165 14.5338 39.1830 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0594 14.8071 40.5368 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1629 14.2655 43.3341 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2646 13.9495 44.6564 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6339 14.7077 45.6454 N 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9561 12.8777 45.0801 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.1372 12.3234 46.9351 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 3 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 16 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 2 0 0 0 0 + 7 13 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 8 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 16 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 17 1 6 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 20 22 0 0 1 0 0 0 0 0999 V2000 + 2.8906 14.5080 45.7393 N 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4101 13.8120 44.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2289 14.3200 43.4308 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6206 13.5900 42.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3912 14.2027 41.0833 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4929 13.5619 39.9017 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2648 14.3692 38.9380 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0264 15.5339 39.5932 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8941 15.3880 40.8421 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1131 12.3904 42.4375 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3782 11.9162 43.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0756 10.6860 43.9555 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0653 9.9392 42.8945 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9455 9.2036 42.4049 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.3699 7.9841 42.6801 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.1502 7.4258 41.6784 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.9647 8.0036 40.6729 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0217 9.4670 40.6953 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0589 12.6301 44.8221 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4389 12.0687 46.5854 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 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O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9382 14.9110 35.1950 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1.5021 14.7470 36.4554 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7165 12.7190 38.7385 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3586 12.2613 40.0935 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2070 14.3710 42.7866 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1447 14.4000 44.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6636 15.4872 44.8445 N 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5860 13.3966 44.8372 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.5775 13.3915 46.8009 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 23 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 2 0 0 0 0 + 6 20 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 6 0 0 0 + 9 18 1 0 0 0 0 + 9 8 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 17 1 0 0 0 0 + 12 10 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 1 1 0 0 0 + 14 16 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 1 0 0 0 + 18 19 1 0 0 0 0 + 19 7 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 23 1 0 0 0 0 + 21 22 1 0 0 0 0 + 23 24 1 1 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 27 0 0 0 0 0 0 0 0999 V2000 + 2.7388 15.2959 45.0869 N 0 0 0 0 0 1 0 0 0 0 0 0 + 3.3139 14.3449 44.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3714 14.5203 42.9353 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7489 13.5094 42.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5650 13.6326 40.8185 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2379 14.7386 40.0951 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0765 14.4621 38.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7925 15.3305 37.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4541 14.8487 36.4250 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2410 15.8243 35.4003 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3059 16.9982 35.5727 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7837 17.4657 36.8493 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0071 16.6152 37.8951 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3269 13.0334 38.7869 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7750 12.5531 39.9813 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3001 12.3913 42.7304 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3563 12.2660 44.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9943 11.0384 44.5157 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1617 10.6025 45.8230 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.8418 9.4546 45.7885 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.0898 9.2931 44.4635 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.5745 10.2089 43.6954 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8563 13.2297 44.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7659 13.0530 46.8145 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 2 23 2 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 16 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 13 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 7 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 5 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 17 23 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 22 18 1 0 0 0 0 + 23 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 22 24 0 0 0 0 0 0 0 0999 V2000 + 7.1019 9.2400 43.7580 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.0285 10.1920 43.3761 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4822 10.7609 44.5732 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6968 11.9177 44.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4151 12.2255 43.0073 N 0 0 0 0 0 4 0 0 0 0 0 0 + 3.7223 13.3444 42.7912 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3842 13.6098 41.4172 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5742 12.8171 40.3532 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0199 13.3810 39.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8583 12.8311 37.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0593 11.4742 37.7674 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8519 11.0862 36.4533 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4230 11.9422 35.4777 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9457 12.9748 35.8262 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2576 13.5142 37.0172 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6707 14.6667 39.7489 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8830 14.8336 41.0434 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3504 14.2061 43.7631 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5748 13.7932 45.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1263 14.5478 46.1532 N 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2710 12.6770 45.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5846 12.0824 47.1635 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 21 1 0 0 0 0 + 5 4 2 0 0 0 0 + 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0 0 0 0 0 0 + 4.5966 10.0946 39.1471 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5327 10.8814 40.3190 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8724 12.1098 40.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3894 14.0108 43.3191 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4976 13.8498 44.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9474 14.7961 45.5543 N 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1452 12.7727 45.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3009 12.5369 46.9928 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 19 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 2 0 0 0 0 + 6 16 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 10 15 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 15 14 2 0 0 0 0 + 15 7 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 19 2 0 0 0 0 + 17 18 1 0 0 0 0 + 19 20 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 23 23 0 0 1 0 0 0 0 0999 V2000 + 2.2596 18.4800 40.3735 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3754 17.6559 40.0255 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2233 15.1592 40.0793 C 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2.4080 14.8136 44.2630 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 3 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 22 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 17 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 11 1 0 0 0 0 + 18 17 1 0 0 0 0 + 18 19 1 1 0 0 0 + 20 21 3 0 0 0 0 + 22 18 1 0 0 0 0 + 22 17 1 0 0 0 0 + 22 23 1 1 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 32 29 0 0 1 0 0 0 0 0999 V2000 + 2.5849 14.9904 47.9258 C 0 0 0 0 0 15 0 0 0 0 0 0 + 4.0376 13.6314 46.2661 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2966 14.2520 45.5721 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5263 14.3905 44.3453 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.4679 13.1876 43.6543 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6758 13.0013 42.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3450 12.2065 40.9970 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6969 12.5294 39.5344 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1093 11.7649 38.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1130 12.3983 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C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9795 15.1333 41.4401 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5335 15.9440 40.6669 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6894 16.6205 40.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1087 17.4117 38.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8798 18.1561 38.8876 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7509 18.8072 37.5714 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6470 18.7092 36.8219 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1567 19.1586 35.4531 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.0176 17.5576 37.8901 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1995 17.0692 40.6084 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5641 16.5242 41.5880 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 3 1 0 0 0 0 + 5 6 2 0 0 0 0 + 8 7 3 0 0 0 0 + 9 22 1 0 0 0 0 + 10 22 1 0 0 0 0 + 11 21 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 16 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 23 4 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 24 1 0 0 0 0 + 26 33 1 0 0 0 0 + 26 25 2 0 0 0 0 + 27 26 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 28 1 0 0 0 0 + 30 29 1 0 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37.4757 C 0 0 0 0 0 1 0 0 0 0 0 0 + -1.0259 11.8790 37.4635 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0395 12.1487 38.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2774 13.4628 38.4042 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.4203 13.9345 38.8426 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5357 13.1640 39.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7870 13.6879 39.7328 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9625 13.3797 41.1330 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3883 14.1899 42.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7910 15.2052 41.8452 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5228 13.7340 43.4517 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1215 14.4001 44.6115 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6073 13.6675 45.6084 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3351 12.6224 45.1995 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2188 12.6666 43.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7853 11.7406 42.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5558 10.5256 43.0038 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.7524 9.9893 41.7973 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.2906 10.9657 40.3588 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6969 12.2410 41.5421 C 0 0 0 0 0 0 0 0 0 0 0 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46.1546 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.0467 12.7424 45.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7154 11.8110 45.6975 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3338 10.9978 44.7517 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.4294 11.2313 43.4612 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.5747 10.8034 42.6782 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.7440 12.3280 42.9823 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8258 13.0026 41.7836 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7309 13.7200 41.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2526 14.2234 40.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2396 13.4306 39.8297 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.7323 13.9235 38.6880 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2876 15.0775 38.2090 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1047 15.6897 36.9632 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9422 16.8208 36.9598 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9215 17.7894 35.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2613 17.6594 34.7085 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4203 18.6828 33.7184 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2666 19.7280 33.8579 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8858 19.9391 35.1321 C 0 0 0 0 0 3 0 0 0 0 0 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C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.7000 12.4835 46.3476 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1425 13.3335 41.1273 O 0 0 0 0 0 15 0 0 0 0 0 0 + 3.9177 13.6110 41.8422 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3108 13.7990 41.2995 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0410 13.3721 43.4132 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5403 14.3838 43.9586 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5295 12.4804 43.7271 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2358 13.2710 44.0238 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 11 1 6 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 1 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 32 1 6 0 0 0 + 10 5 1 0 0 0 0 + 11 25 2 0 0 0 0 + 13 29 1 0 0 0 0 + 13 30 1 0 0 0 0 + 15 23 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 3 0 0 0 0 + 18 17 1 1 0 0 0 + 19 20 1 6 0 0 0 + 19 18 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 6 0 0 0 + 22 19 1 0 0 0 0 + 22 18 1 0 0 0 0 + 23 24 1 0 0 0 0 + 25 2 1 0 0 0 0 + 27 14 1 0 0 0 0 + 28 27 1 0 0 0 0 + 28 14 1 0 0 0 0 + 29 12 1 0 0 0 0 + 31 12 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 32 36 0 0 1 0 0 0 0 0999 V2000 + 2.9786 9.2511 41.0858 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7378 9.1956 42.3033 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.1919 8.2577 42.8216 O 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8315 10.3741 42.8713 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.6958 10.5503 44.1400 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4835 11.6203 44.7974 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7457 12.5301 43.9646 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.9567 12.6796 44.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0865 12.6082 46.0180 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.5974 13.1321 43.7102 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3325 12.6989 42.6604 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.8650 12.7285 41.0597 S 0 0 2 0 0 3 0 0 0 0 0 0 + 3.5996 13.0215 40.3590 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.2826 13.1765 39.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3543 12.9019 38.8920 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0081 13.4780 38.2635 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8542 13.6272 36.9821 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5488 14.1941 36.7304 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.4539 14.5697 35.3676 C 0 0 2 0 0 3 0 0 0 0 0 0 + 0.3122 15.4168 35.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7997 16.5823 34.3872 C 0 0 0 0 0 1 0 0 0 0 0 0 + -0.8248 15.0524 36.0370 C 0 0 0 0 0 1 0 0 0 0 0 0 + -0.4403 15.2020 33.9477 O 0 0 0 0 0 1 0 0 0 0 0 0 + 2.2074 13.8088 34.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1158 13.9173 32.9944 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6631 13.3153 32.0283 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5477 11.9930 32.5039 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9703 12.3417 33.8335 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1754 12.9529 34.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5361 12.7692 35.9208 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5547 11.9400 40.8516 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.8549 11.6750 42.1465 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 3 1 0 0 0 0 + 4 2 1 6 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 8 1 6 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 8 2 0 0 0 0 + 11 7 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 31 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 14 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 20 22 1 0 0 0 0 + 21 20 1 0 0 0 0 + 23 20 1 0 0 0 0 + 24 29 2 0 0 0 0 + 24 19 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 30 1 0 0 0 0 + 30 17 2 0 0 0 0 + 31 12 1 0 0 0 0 + 31 32 1 0 0 0 0 + 32 11 1 0 0 0 0 + 32 4 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 32 36 0 0 1 0 0 0 0 0999 V2000 + 2.9024 14.4733 45.1469 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7550 13.3657 45.1264 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9670 12.6623 46.1931 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5964 11.6216 45.6684 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8104 11.7046 44.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3139 10.7304 43.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0703 10.8181 42.1830 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2433 9.8691 43.7910 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9281 9.0782 42.8457 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.7646 7.8777 43.4428 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.3606 8.3605 44.5240 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5961 8.7835 45.3945 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.8956 10.0707 44.8264 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2057 12.8230 43.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1541 13.4251 42.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2837 13.6210 42.0396 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0787 14.0380 42.2507 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7762 14.6162 41.0259 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1.6336 14.5873 40.3421 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.4779 14.8323 38.6008 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1411 15.5957 38.3173 N 0 0 2 0 0 0 0 0 0 0 0 0 + 2.2506 16.3088 37.2323 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3272 17.3101 37.4533 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.4622 18.3054 36.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7451 18.4886 35.3101 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0880 19.4889 34.3474 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0538 20.3963 34.7091 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6289 20.2652 35.8952 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2381 19.1978 36.9291 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0875 16.8039 38.4690 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3752 15.9170 39.0954 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.7663 15.0988 40.1637 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 13 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 5 2 0 0 0 0 + 14 2 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 15 1 0 0 0 0 + 18 17 1 6 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 6 0 0 0 + 21 20 1 0 0 0 0 + 21 31 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 6 0 0 0 + 23 30 1 0 0 0 0 + 24 29 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 27 2 0 0 0 0 + 26 25 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 2 0 0 0 0 + 30 31 1 0 0 0 0 + 31 32 1 6 0 0 0 + 32 18 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 19 21 0 0 1 0 0 0 0 0999 V2000 + 0.8514 16.2119 36.8627 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2578 15.5626 37.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8982 14.8442 38.7396 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1465 13.5910 38.2812 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3400 12.7941 38.8674 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6434 13.1637 40.1080 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.4736 12.7041 40.8272 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5643 12.9901 42.1840 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4802 14.0268 43.4502 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7673 13.3523 44.7776 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3733 12.7141 45.0138 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.1179 12.4497 43.7694 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.7485 13.0791 42.6747 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.3524 11.1408 44.2980 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3059 11.2443 45.8048 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4237 12.1921 46.2829 B 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2848 12.4405 47.7760 O 0 0 0 0 0 1 0 0 0 0 0 0 + 2.8144 13.9840 40.6359 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2148 14.8640 39.9572 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 3 0 0 0 0 + 2 3 1 0 0 0 0 + 3 19 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 18 1 0 0 0 0 + 6 7 1 1 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 1 6 0 0 0 + 11 16 1 0 0 0 0 + 12 14 1 1 0 0 0 + 12 11 1 0 0 0 0 + 13 8 1 6 0 0 0 + 13 9 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 19 18 1 0 0 0 0 +M END +$$$$ diff --git a/UltraFlow/data/core_set b/UltraFlow/data/core_set new file mode 100644 index 0000000000000000000000000000000000000000..d4c00a8443a63dbc3b74040239e249d251ae24f9 --- /dev/null +++ b/UltraFlow/data/core_set @@ -0,0 +1,285 @@ +2wer +3cj4 +3qgy +3f3d +3fur +2w66 +2xnb +1bzc +4kzq +3coy +4dli +1ps3 +4mme +1vso +2wbg +4de1 +1uto +3kgp +2xii +3ejr +3f3a +4j21 +3fv2 +4jia +4ea2 +1p1q +1q8u +3b27 +2yge +4pcs +4j28 +1qf1 +4e6q +1nc1 +5c2h +4f2w +4kzu +3fcq +2iwx +2brb +3g0w +4qd6 +3g2n +4kz6 +4owm +3b1m +4gkm +3e93 +3nx7 +4agp +2xj7 +1p1n +3jvr +3zdg +4jfs +5aba +2qbp +2wvt +1eby +3u8n +3e92 +3ao4 +4ivb +2p15 +3zso +2w4x +1z95 +4abg +4agq +3ebp +1ydt +1w4o +2xys +4ivc +1owh +4u4s +1g2k +3mss +4ddh +2vw5 +3nq9 +3kr8 +3dxg +3ryj +1o3f +3u8k +3uex +4jxs +4crc +2xdl +1e66 +3pxf +1z9g +1a30 +4cr9 +3jvs +3n86 +2yki +2yfe +4x6p +2r9w +3ivg +3lka +2qbr +3fv1 +3b68 +1y6r +3r88 +3dd0 +2wtv +4eor +2zda +3g31 +3rr4 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--git a/UltraFlow/dataset/__init__.py b/UltraFlow/dataset/__init__.py new file mode 100644 index 0000000000000000000000000000000000000000..e545e76b805f5defdce646de09e00ebbc72b43b1 --- /dev/null +++ b/UltraFlow/dataset/__init__.py @@ -0,0 +1,2 @@ +from .chembl import * +from .utils import * \ No newline at end of file diff --git a/UltraFlow/dataset/chembl.py b/UltraFlow/dataset/chembl.py new file mode 100644 index 0000000000000000000000000000000000000000..6b9f6f0acaf6f39670512dd279ae21d160d3d8d9 --- /dev/null +++ b/UltraFlow/dataset/chembl.py @@ -0,0 +1,1268 @@ +import os +import pickle +import dgl +import torch +from UltraFlow import commons, layers +from copy import deepcopy +from collections import defaultdict +import random +from math import log +import numpy as np +from functools import partial + +class ChEMBL_Dock_PairWise(): + def __init__(self, lig_graphs, prot_graphs, inter_graphs, graph_prot_index, df, + assays, test_2, assay_des_type, assay_d=None, multi_task=False): + self.lig_graphs = lig_graphs + self.prot_graphs = prot_graphs + self.inter_graphs = inter_graphs + self.labels = torch.tensor([-log(float(x) * 1e-9, 10) for x in df['STANDARD_VALUE (nM)'].values], dtype=torch.float) + self.graph_prot_index = graph_prot_index + self.df = df + + assay_to_index = defaultdict(list) + for idx, a in enumerate(df['ASSAY_ID'].values): + assay_to_index[a].append(idx) + + IC50_flag = (df['STANDARD_TYPE'] == 'IC50').values.tolist() + Kd_flag = (df['STANDARD_TYPE'] == 'Kd').values.tolist() + Ki_flag = (df['STANDARD_TYPE'] == 'Ki').values.tolist() + + K_flag = [] + for kd, ki in zip(Kd_flag, Ki_flag): + if kd or ki: + K_flag.append(True) + else: + K_flag.append(False) + K_flag = K_flag + + print(f'num of IC50: {sum(IC50_flag)}') + print(f'num of Kd: {sum(Kd_flag)}') + print(f'num of Ki: {sum(Ki_flag)}') + print(f'num of K: {sum(K_flag)}') + + self.assay_to_index = assay_to_index + self.IC50_flag = IC50_flag + self.Kd_flag = Kd_flag + self.Ki_flag = Ki_flag + self.K_flag = K_flag + + self.assays = assays + self.test_2 = test_2 + self.assay_des_type = assay_des_type + self.assay_d = assay_d + self.multi_task = multi_task + + # select data according to assay ids + # self.select_data(index_flag, lig_graphs, prot_graphs, inter_graphs, labels, graph_prot_index) + self._load_node_feats_dim() + + print(f'num of data in dataset: {len(self.df)}') + + def __len__(self): + return len(self.labels) + + def __getitem__(self, item): + item_pw = self.get_pair_wise_item(item) + + lig_graph, prot_graph, inter_graph, label, item, IC50_f, Kd_f, Ki_f, K_f = self.get_item_data(item) + lig_graph_2, prot_graph_2, inter_graph_2, label_2, item_2, IC50_f2, Kd_f2, Ki_f2, K_f2 = self.get_item_data(item_pw) + + assay_des = self.get_item_assay_emb(item) + + if not self.multi_task: + return lig_graph, prot_graph, inter_graph, label, item, assay_des.unsqueeze(dim=0),\ + lig_graph_2, prot_graph_2, inter_graph_2, label_2, item_2, assay_des.unsqueeze(dim=0) + elif self.multi_task == 'IC50KdKi': + return lig_graph, prot_graph, inter_graph, label, item, assay_des.unsqueeze(dim=0),\ + IC50_f, Kd_f, Ki_f, \ + lig_graph_2, prot_graph_2, inter_graph_2, label_2, item_2, assay_des.unsqueeze(dim=0),\ + IC50_f2, Kd_f2, Ki_f2 + elif self.multi_task == 'IC50K': + return lig_graph, prot_graph, inter_graph, label, item, assay_des.unsqueeze(dim=0),\ + IC50_f, K_f, \ + lig_graph_2, prot_graph_2, inter_graph_2, label_2, item_2, assay_des.unsqueeze(dim=0),\ + IC50_f2, K_f2 + + def get_item_assay_emb(self, item): + assay_id = self.df['ASSAY_ID'].values[item] + + if self.assay_d is not None: + assay_des = self.assay_d[assay_id] + else: + assay_des = torch.zeros(0) + + return assay_des + + def get_item_data(self, item): + prot_graph_index = self.graph_prot_index[item] + prot_graph = deepcopy(self.prot_graphs[prot_graph_index]) + + if isinstance(self.lig_graphs[item], list): + conf_index = random.randint(0, len(self.lig_graphs[item]) - 1) + lig_graph = deepcopy(self.lig_graphs[item][conf_index]) + inter_graph = deepcopy(self.inter_graphs[item][conf_index]) + else: + lig_graph = deepcopy(self.lig_graphs[item]) + inter_graph = deepcopy(self.inter_graphs[item]) + + label = deepcopy(self.labels[item]) + + IC50_f = deepcopy(self.IC50_flag[item]) + Kd_f = deepcopy(self.Kd_flag[item]) + Ki_f = deepcopy(self.Ki_flag[item]) + K_f = deepcopy(self.K_flag[item]) + + inter_d = inter_graph.edata['d'] + squared_distance = inter_d ** 2 + all_sigmas_dist = [1.5 ** x for x in range(15)] + prot_square_distance_scale = 10.0 + x_rel_mag = torch.cat([torch.exp(-(squared_distance / prot_square_distance_scale) / sigma) for sigma in + all_sigmas_dist], dim=-1) + inter_graph.edata['e'] = x_rel_mag + + return lig_graph, prot_graph, inter_graph, label, item, IC50_f, Kd_f, Ki_f, K_f + + def get_pair_wise_item(self, item): + assay_id = self.df['ASSAY_ID'].values[item] + global_indexs = deepcopy(self.assay_to_index[assay_id]) + + random.shuffle(global_indexs) + sample_flag = False + for sample_item in global_indexs: + if (sample_item != item) and ( + (self.IC50_flag[sample_item] == self.IC50_flag[item]) and (self.Kd_flag[sample_item] == self.Kd_flag[item]) and (self.Ki_flag[sample_item] == self.Ki_flag[item]) ): + sample_flag = True + break + + if not sample_flag: + sample_item = item + + return sample_item + + def _load_node_feats_dim(self): + lig_graph, prot_graph, inter_graph, label, item, IC50_f, Kd_f, Ki_f, K_f = self.get_item_data(0) + self.lig_node_dim = lig_graph.ndata['h'].shape[1] + self.lig_edge_dim = lig_graph.edata['e'].shape[1] + self.pro_node_dim = prot_graph.ndata['h'].shape[1] + self.pro_edge_dim = prot_graph.edata['e'].shape[1] + self.inter_edge_dim = 15 + +class ChEMBL_Dock_PointWise(ChEMBL_Dock_PairWise): + def __init__(self, lig_graphs, prot_graphs, inter_graphs, graph_prot_index, df, + assays, test_2, assay_des_type, assay_d=None, multi_task=False): + super(ChEMBL_Dock_PointWise, self).__init__(lig_graphs, prot_graphs, inter_graphs, graph_prot_index, df, + assays, test_2, assay_des_type, assay_d, multi_task) + + def __getitem__(self, item): + lig_graph, prot_graph, inter_graph, label, item, IC50_f, Kd_f, Ki_f, K_f = self.get_item_data(item) + assay_des = self.get_item_assay_emb(item) + + if not self.multi_task: + return lig_graph, prot_graph, inter_graph, label, item, assay_des.unsqueeze(dim=0) + elif self.multi_task == 'IC50KdKi': + return lig_graph, prot_graph, inter_graph, label, item, assay_des.unsqueeze(dim=0), IC50_f, Kd_f, Ki_f + elif self.multi_task == 'IC50K': + return lig_graph, prot_graph, inter_graph, label, item, assay_des.unsqueeze(dim=0), IC50_f, K_f + +class ChEMBL_Dock_Valid(ChEMBL_Dock_PairWise): + def __init__(self, lig_graphs, prot_graphs, inter_graphs, graph_prot_index, df, + assays, test_2, assay_des_type, assay_d=None, multi_task=False): + + super(ChEMBL_Dock_Valid, self).__init__(lig_graphs, prot_graphs, inter_graphs, graph_prot_index, df, + assays, test_2, assay_des_type, assay_d, multi_task) + + num_of_assay = len(self.df['ASSAY_ID'].unique()) + print(f'num of assay in valid dataset: {num_of_assay}') + + def __len__(self): + return len(self.df['ASSAY_ID'].unique()) + + def __getitem__(self, item): + assay_id = self.assays[item] + assay_des = self.assay_d[assay_id] + global_indexs = self.assay_to_index[assay_id] + g_ligs, g_prots, g_inters, labels, items, asssy_dess = [], [], [], [], [], [] + IC50_f_list, Kd_f_list, Ki_f_list = [], [], [] + for idx in global_indexs: + lig_graph, prot_graph, inter_graph, label, item, IC50_f, Kd_f, Ki_f, K_f = self.get_item_data(idx) + g_ligs.append(lig_graph) + g_prots.append(prot_graph) + g_inters.append(inter_graph) + labels.append(label) + items.append(item) + asssy_dess.append(assay_des.unsqueeze(dim=0)) + IC50_f_list.append(IC50_f) + Kd_f_list.append(Kd_f) + Ki_f_list.append(Ki_f) + + if not self.multi_task: + return dgl.batch(g_ligs), dgl.batch(g_prots), dgl.batch(g_inters),\ + torch.unsqueeze(torch.stack(labels, dim=0), dim=-1), list(items),\ + torch.cat(asssy_dess, dim=0) + else: + return dgl.batch(g_ligs), dgl.batch(g_prots), dgl.batch(g_inters),\ + torch.unsqueeze(torch.stack(labels, dim=0), dim=-1), list(items),\ + torch.cat(asssy_dess, dim=0), IC50_f_list, Kd_f_list, Ki_f_list + +class ChEMBL_Dock_PairWise_v2(): + def __init__(self, ligand_representations, prot_graphs, prot_coords, graph_prot_index, df, + assays, test_2, assay_des_type, assay_d=None, multi_task=False, + ligcut=5.0, protcut=8.0, intercut=12.0, lig_max_neighbors=None, prot_max_neighbors=10, + inter_min_neighbors=None, inter_max_neighbors=None, add_chemical_bond_feats=True, + use_mean_node_features=False, poses_pred_affinities=None, pose_select_rules=None, + confidence_threshold=0.3): + self.ligand_representations = ligand_representations + self.prot_graphs = prot_graphs + self.prot_coords = prot_coords + + self.labels = torch.tensor([-log(float(x) * 1e-9, 10) for x in df['STANDARD_VALUE (nM)'].values], dtype=torch.float) + self.graph_prot_index = graph_prot_index + self.df = df + + assay_to_index = defaultdict(list) + for idx, a in enumerate(df['ASSAY_ID'].values): + assay_to_index[a].append(idx) + + IC50_flag = (df['STANDARD_TYPE'] == 'IC50').values.tolist() + Kd_flag = (df['STANDARD_TYPE'] == 'Kd').values.tolist() + Ki_flag = (df['STANDARD_TYPE'] == 'Ki').values.tolist() + + K_flag = [] + for kd, ki in zip(Kd_flag, Ki_flag): + if kd or ki: + K_flag.append(True) + else: + K_flag.append(False) + K_flag = K_flag + + print(f'num of IC50: {sum(IC50_flag)}') + print(f'num of Kd: {sum(Kd_flag)}') + print(f'num of Ki: {sum(Ki_flag)}') + print(f'num of K: {sum(K_flag)}') + + self.assay_to_index = assay_to_index + self.IC50_flag = IC50_flag + self.Kd_flag = Kd_flag + self.Ki_flag = Ki_flag + self.K_flag = K_flag + + self.assays = assays + self.test_2 = test_2 + self.assay_des_type = assay_des_type + self.assay_d = assay_d + self.multi_task = multi_task + + self.ligcut = ligcut + self.protcut = protcut + self.intercut = intercut + self.lig_max_neighbors = lig_max_neighbors + self.prot_max_neighbors = prot_max_neighbors + self.inter_min_neighbors = inter_min_neighbors + self.inter_max_neighbors = inter_max_neighbors + + self.add_chemical_bond_feats = add_chemical_bond_feats + self.use_mean_node_features = use_mean_node_features + + self.poses_pred_affinities = poses_pred_affinities + self.pose_select_rules = pose_select_rules + self.confidence_threshold = confidence_threshold + + # select data according to assay ids + # self.select_data(index_flag, lig_graphs, prot_graphs, inter_graphs, labels, graph_prot_index) + self._load_node_feats_dim() + + print(f'num of data in dataset: {len(self.df)}') + + def __len__(self): + return len(self.labels) + + def __getitem__(self, item): + item_pw = self.get_pair_wise_item(item) + + lig_graph, prot_graph, inter_graph, label, item, IC50_f, Kd_f, Ki_f, K_f = self.get_item_data(item) + lig_graph_2, prot_graph_2, inter_graph_2, label_2, item_2, IC50_f2, Kd_f2, Ki_f2, K_f2 = self.get_item_data(item_pw) + + assay_des = self.get_item_assay_emb(item) + + if not self.multi_task: + return lig_graph, prot_graph, inter_graph, label, item, assay_des.unsqueeze(dim=0),\ + lig_graph_2, prot_graph_2, inter_graph_2, label_2, item_2, assay_des.unsqueeze(dim=0) + elif self.multi_task == 'IC50KdKi': + return lig_graph, prot_graph, inter_graph, label, item, assay_des.unsqueeze(dim=0),\ + IC50_f, Kd_f, Ki_f, \ + lig_graph_2, prot_graph_2, inter_graph_2, label_2, item_2, assay_des.unsqueeze(dim=0),\ + IC50_f2, Kd_f2, Ki_f2 + elif self.multi_task == 'IC50K': + return lig_graph, prot_graph, inter_graph, label, item, assay_des.unsqueeze(dim=0),\ + IC50_f, K_f, \ + lig_graph_2, prot_graph_2, inter_graph_2, label_2, item_2, assay_des.unsqueeze(dim=0),\ + IC50_f2, K_f2 + + def get_item_assay_emb(self, item): + assay_id = self.df['ASSAY_ID'].values[item] + + if self.assay_d is not None: + assay_des = self.assay_d[assay_id] + else: + assay_des = torch.zeros(0) + + return assay_des + + def confidence_choice(self, N, affinity_pred_d, affinity_label): + if self.pose_select_rules == 'mbp_error_min': + affinity_pred = affinity_pred_d['mbp'] + error_list = [abs(a_p - affinity_label) for a_p in affinity_pred] + min_index = -1 + min_error = 1000000 + for idx, e in enumerate(error_list): + if e < min_error: + min_index = idx + return min_index + elif self.pose_select_rules == 'mbp_error_threshold': + assert self.confidence_threshold is not None + affinity_pred = affinity_pred_d['mbp'] + error_list = [abs(a_p - affinity_label) for a_p in affinity_pred] + min_index = -1 + min_error = 1000000 + valid_index_list = [] + for idx, e in enumerate(error_list): + if e < min_error: + min_index = idx + if e < self.confidence_threshold: + valid_index_list.append(idx) + + if len(valid_index_list) == 0: + return min_index + else: + random.shuffle(valid_index_list) + return valid_index_list[0] + else: + return random.randint(0, N - 1) + + def get_item_data(self, item): + label = deepcopy(self.labels[item]) + + lig_coords, lig_features, lig_edges, lig_node_types = self.ligand_representations[item] + if isinstance(lig_coords, list): + # conf_index = random.randint(0, len(lig_coords) - 1) + conf_index = self.confidence_choice(len(lig_coords), self.poses_pred_affinities[item], label) + lig_coords = lig_coords[conf_index] + + lig_graph = commons.get_lig_graph_equibind(lig_coords, lig_features, lig_edges, lig_node_types, + max_neighbors=self.lig_max_neighbors, cutoff=self.ligcut) + + if self.add_chemical_bond_feats: + lig_graph.edata['e'] = torch.cat([lig_graph.edata['e'], lig_graph.edata['bond_type']], dim=-1) + + prot_graph_index = self.graph_prot_index[item] + prot_graph = deepcopy(self.prot_graphs[prot_graph_index]) + + if self.use_mean_node_features: + lig_graph.ndata['h'] = torch.cat([lig_graph.ndata['h'], lig_graph.ndata['mu_r_norm']], dim=-1) + prot_graph.ndata['h'] = torch.cat([prot_graph.ndata['h'],prot_graph.ndata['mu_r_norm']], dim=-1) + + inter_graph = commons.get_interact_graph_knn(lig_coords, self.prot_coords[prot_graph_index], + cutoff=self.intercut, max_neighbor=self.inter_max_neighbors, + min_neighbor=self.inter_min_neighbors) + inter_d = inter_graph.edata['d'] + squared_distance = inter_d ** 2 + all_sigmas_dist = [1.5 ** x for x in range(15)] + prot_square_distance_scale = 10.0 + x_rel_mag = torch.cat([torch.exp(-(squared_distance / prot_square_distance_scale) / sigma) for sigma in + all_sigmas_dist], dim=-1) + inter_graph.edata['e'] = x_rel_mag + + IC50_f = deepcopy(self.IC50_flag[item]) + Kd_f = deepcopy(self.Kd_flag[item]) + Ki_f = deepcopy(self.Ki_flag[item]) + K_f = deepcopy(self.K_flag[item]) + + return lig_graph, prot_graph, inter_graph, label, item, IC50_f, Kd_f, Ki_f, K_f + + def get_pair_wise_item(self, item): + assay_id = self.df['ASSAY_ID'].values[item] + global_indexs = deepcopy(self.assay_to_index[assay_id]) + + random.shuffle(global_indexs) + sample_flag = False + for sample_item in global_indexs: + if (sample_item != item) and ( + (self.IC50_flag[sample_item] == self.IC50_flag[item]) and (self.Kd_flag[sample_item] == self.Kd_flag[item]) and (self.Ki_flag[sample_item] == self.Ki_flag[item]) ): + sample_flag = True + break + + if not sample_flag: + sample_item = item + + return sample_item + + def _load_node_feats_dim(self): + lig_graph, prot_graph, inter_graph, label, item, IC50_f, Kd_f, Ki_f, K_f = self.get_item_data(0) + self.lig_node_dim = lig_graph.ndata['h'].shape[1] + self.lig_edge_dim = lig_graph.edata['e'].shape[1] + self.pro_node_dim = prot_graph.ndata['h'].shape[1] + self.pro_edge_dim = prot_graph.edata['e'].shape[1] + self.inter_edge_dim = 15 + + +class ChEMBL_Dock_PointWise_v2(ChEMBL_Dock_PairWise_v2): + def __init__(self, ligand_representations, prot_graphs, prot_coords, graph_prot_index, df, + assays, test_2, assay_des_type, assay_d=None, multi_task=False, + ligcut=5.0, protcut=8.0, intercut=12.0, lig_max_neighbors=None, prot_max_neighbors=10, + inter_min_neighbors=None, inter_max_neighbors=None, add_chemical_bond_feats=True, + use_mean_node_features=False, poses_pred_affinities=None, pose_select_rules=None, + confidence_threshold=0.3): + super(ChEMBL_Dock_PointWise_v2, self).__init__(ligand_representations, prot_graphs, prot_coords, graph_prot_index, df, + assays, test_2, assay_des_type, assay_d, multi_task, + ligcut, protcut, intercut, lig_max_neighbors, prot_max_neighbors, + inter_min_neighbors, inter_max_neighbors, add_chemical_bond_feats, + use_mean_node_features, poses_pred_affinities, pose_select_rules, + confidence_threshold) + + def __getitem__(self, item): + lig_graph, prot_graph, inter_graph, label, item, IC50_f, Kd_f, Ki_f, K_f = self.get_item_data(item) + assay_des = self.get_item_assay_emb(item) + + if not self.multi_task: + return lig_graph, prot_graph, inter_graph, label, item, assay_des.unsqueeze(dim=0) + elif self.multi_task == 'IC50KdKi': + return lig_graph, prot_graph, inter_graph, label, item, assay_des.unsqueeze(dim=0), IC50_f, Kd_f, Ki_f + elif self.multi_task == 'IC50K': + return lig_graph, prot_graph, inter_graph, label, item, assay_des.unsqueeze(dim=0), IC50_f, K_f + +class ChEMBL_Dock_Inference(ChEMBL_Dock_PairWise_v2): + def __init__(self, ligand_representations, prot_graphs, prot_coords, graph_prot_index, df, + assays, test_2, assay_des_type, assay_d=None, multi_task=False, + ligcut=5.0, protcut=8.0, intercut=12.0, lig_max_neighbors=None, prot_max_neighbors=10, + inter_min_neighbors=None, inter_max_neighbors=None, add_chemical_bond_feats=True, + use_mean_node_features=False, poses_pred_affinities=None, pose_select_rules=None, + confidence_threshold=0.3): + super(ChEMBL_Dock_Inference, self).__init__(ligand_representations, prot_graphs, prot_coords, graph_prot_index, df, + assays, test_2, assay_des_type, assay_d, multi_task, + ligcut, protcut, intercut, lig_max_neighbors, prot_max_neighbors, + inter_min_neighbors, inter_max_neighbors, add_chemical_bond_feats, + use_mean_node_features, poses_pred_affinities, pose_select_rules, + confidence_threshold) + + def get_item_data(self, item): + label = deepcopy(self.labels[item]) + IC50_f = deepcopy(self.IC50_flag[item]) + Kd_f = deepcopy(self.Kd_flag[item]) + Ki_f = deepcopy(self.Ki_flag[item]) + K_f = deepcopy(self.K_flag[item]) + + prot_graph_index = self.graph_prot_index[item] + prot_graph = deepcopy(self.prot_graphs[prot_graph_index]) + + lig_coords, lig_features, lig_edges, lig_node_types = self.ligand_representations[item] + if isinstance(lig_coords, list): + # conf_index = random.randint(0, len(lig_coords) - 1) + lig_graphs_list, prot_graphs_list, inter_graphs_list = [], [], [] + for lig_coord in lig_coords: + lig_graph = commons.get_lig_graph_equibind(lig_coord, lig_features, lig_edges, lig_node_types, + max_neighbors=self.lig_max_neighbors, cutoff=self.ligcut) + + if self.add_chemical_bond_feats: + lig_graph.edata['e'] = torch.cat([lig_graph.edata['e'], lig_graph.edata['bond_type']], dim=-1) + + if self.use_mean_node_features: + lig_graph.ndata['h'] = torch.cat([lig_graph.ndata['h'], lig_graph.ndata['mu_r_norm']], dim=-1) + prot_graph.ndata['h'] = torch.cat([prot_graph.ndata['h'], prot_graph.ndata['mu_r_norm']], dim=-1) + + inter_graph = commons.get_interact_graph_knn(lig_coord, self.prot_coords[prot_graph_index], + cutoff=self.intercut, + max_neighbor=self.inter_max_neighbors, + min_neighbor=self.inter_min_neighbors) + inter_d = inter_graph.edata['d'] + squared_distance = inter_d ** 2 + all_sigmas_dist = [1.5 ** x for x in range(15)] + prot_square_distance_scale = 10.0 + x_rel_mag = torch.cat([torch.exp(-(squared_distance / prot_square_distance_scale) / sigma) for sigma in + all_sigmas_dist], dim=-1) + inter_graph.edata['e'] = x_rel_mag + + lig_graphs_list.append(lig_graph) + prot_graphs_list.append(deepcopy(prot_graph)) + inter_graphs_list.append(inter_graph) + + return dgl.batch(lig_graphs_list), dgl.batch(prot_graphs_list), dgl.batch(inter_graphs_list),\ + torch.unsqueeze(torch.stack([label] * len(lig_coords), dim=0), dim=-1), \ + [item] * len(lig_coords), [IC50_f] * len(lig_coords),\ + [Kd_f] * len(lig_coords), [Ki_f] * len(lig_coords), [K_f] * len(lig_coords) + + else: + lig_graph = commons.get_lig_graph_equibind(lig_coords, lig_features, lig_edges, lig_node_types, + max_neighbors=self.lig_max_neighbors, cutoff=self.ligcut) + + if self.add_chemical_bond_feats: + lig_graph.edata['e'] = torch.cat([lig_graph.edata['e'], lig_graph.edata['bond_type']], dim=-1) + + + if self.use_mean_node_features: + lig_graph.ndata['h'] = torch.cat([lig_graph.ndata['h'], lig_graph.ndata['mu_r_norm']], dim=-1) + prot_graph.ndata['h'] = torch.cat([prot_graph.ndata['h'],prot_graph.ndata['mu_r_norm']], dim=-1) + + inter_graph = commons.get_interact_graph_knn(lig_coords, self.prot_coords[prot_graph_index], + cutoff=self.intercut, max_neighbor=self.inter_max_neighbors, + min_neighbor=self.inter_min_neighbors) + inter_d = inter_graph.edata['d'] + squared_distance = inter_d ** 2 + all_sigmas_dist = [1.5 ** x for x in range(15)] + prot_square_distance_scale = 10.0 + x_rel_mag = torch.cat([torch.exp(-(squared_distance / prot_square_distance_scale) / sigma) for sigma in + all_sigmas_dist], dim=-1) + inter_graph.edata['e'] = x_rel_mag + + return lig_graph, prot_graph, inter_graph, label.unsqueeze(dim=-1), [item], [IC50_f], [Kd_f], [Ki_f], [K_f] + + def __getitem__(self, item): + lig_graph, prot_graph, inter_graph, label, item, IC50_f, Kd_f, Ki_f, K_f = self.get_item_data(item) + assay_des = self.get_item_assay_emb(item) + + if not self.multi_task: + return lig_graph, prot_graph, inter_graph, label, item, assay_des.unsqueeze(dim=0) + elif self.multi_task == 'IC50KdKi': + return lig_graph, prot_graph, inter_graph, label, item, assay_des.unsqueeze(dim=0), IC50_f, Kd_f, Ki_f + elif self.multi_task == 'IC50K': + return lig_graph, prot_graph, inter_graph, label, item, assay_des.unsqueeze(dim=0), IC50_f, K_f + +class ChEMBL_Dock_Valid_v2(ChEMBL_Dock_PairWise_v2): + def __init__(self, ligand_representations, prot_graphs, prot_coords, graph_prot_index, df, + assays, test_2, assay_des_type, assay_d=None, multi_task=False, + ligcut=5.0, protcut=8.0, intercut=12.0, lig_max_neighbors=None, prot_max_neighbors=10, + inter_min_neighbors=None, inter_max_neighbors=None, add_chemical_bond_feats=True, + use_mean_node_features=False, poses_pred_affinities=None, pose_select_rules=None, + confidence_threshold=0.3): + + super(ChEMBL_Dock_Valid_v2, self).__init__(ligand_representations, prot_graphs, prot_coords, graph_prot_index, df, + assays, test_2, assay_des_type, assay_d, multi_task, + ligcut, protcut, intercut, lig_max_neighbors, prot_max_neighbors, + inter_min_neighbors, inter_max_neighbors, add_chemical_bond_feats, + use_mean_node_features, poses_pred_affinities, pose_select_rules, + confidence_threshold) + + num_of_assay = len(self.df['ASSAY_ID'].unique()) + print(f'num of assay in valid dataset: {num_of_assay}') + + def __len__(self): + return len(self.df['ASSAY_ID'].unique()) + + def __getitem__(self, item): + assay_id = self.assays[item] + assay_des = self.assay_d[assay_id] + global_indexs = self.assay_to_index[assay_id] + g_ligs, g_prots, g_inters, labels, items, asssy_dess = [], [], [], [], [], [] + IC50_f_list, Kd_f_list, Ki_f_list = [], [], [] + for idx in global_indexs: + lig_graph, prot_graph, inter_graph, label, item, IC50_f, Kd_f, Ki_f, K_f = self.get_item_data(idx) + g_ligs.append(lig_graph) + g_prots.append(prot_graph) + g_inters.append(inter_graph) + labels.append(label) + items.append(item) + asssy_dess.append(assay_des.unsqueeze(dim=0)) + IC50_f_list.append(IC50_f) + Kd_f_list.append(Kd_f) + Ki_f_list.append(Ki_f) + + if not self.multi_task: + return dgl.batch(g_ligs), dgl.batch(g_prots), dgl.batch(g_inters),\ + torch.unsqueeze(torch.stack(labels, dim=0), dim=-1), list(items),\ + torch.cat(asssy_dess, dim=0) + else: + return dgl.batch(g_ligs), dgl.batch(g_prots), dgl.batch(g_inters),\ + torch.unsqueeze(torch.stack(labels, dim=0), dim=-1), list(items),\ + torch.cat(asssy_dess, dim=0), IC50_f_list, Kd_f_list, Ki_f_list + +class pdbbind_finetune(): + def __init__(self, complex_names_path, dataset_name, labels_path, config): + self.config = config + self.task_target = config.target + self.complex_names_path = os.path.join(config.base_path, complex_names_path) + self.complex_labels_path = labels_path + self.dataset_name = dataset_name + self.prot_graph_type = config.data.prot_graph_type + self.ligcut = config.data.ligcut + self.protcut = config.data.protcut + self.intercut = config.data.intercut + self.chaincut = config.data.chaincut + self.lig_max_neighbors = config.data.lig_max_neighbors + self.prot_max_neighbors = config.data.prot_max_neighbors + self.inter_min_neighbors = config.data.inter_min_neighbors + self.inter_max_neighbors = config.data.inter_max_neighbors + + self.lig_type = config.data.lig_type + + self.ranking_loss = config.train.ranking_loss + + self.test_100 = config.data.test_100 + self.multi_task = config.train.multi_task + + self.device = config.train.device + self.n_jobs = config.data.n_jobs + self.dataset_path = f'{config.base_path}/{config.data.dataset_path}/{dataset_name}' + self.processed_dir = f'{config.base_path}/{config.data.dataset_path}/processed/' \ + f'{os.path.basename(complex_names_path)}' \ + f'_{self.lig_type}_{self.task_target}_gtype{self.prot_graph_type}' \ + f'_lcut{self.ligcut}_pcut{self.protcut}_icut{self.intercut}' \ + f'_lgmn{self.lig_max_neighbors}_pgmn{self.prot_max_neighbors}' \ + f'_igmn{self.inter_min_neighbors}_igmn{self.inter_max_neighbors}' \ + f'_test2{self.test_100}' + + + self.use_mean_node_features = config.data.use_mean_node_features + self.add_chemical_bond_feats = config.data.add_chemical_bond_feats + self.use_bond_d3_feature = config.data.use_bond_d3_feature + if config.data.add_chemical_bond_feats: + self.processed_dir += '_bf' + self._load() + self._load_node_feats_dim() + self._load_affinity_type() + + def __len__(self): + return len(self.Dataset[0]) + + def __getitem__(self, item): + lig_graph = deepcopy(self.lig_graphs[item]) + prot_graph = deepcopy(self.prot_graphs[item]) + inter_graph = deepcopy(self.inter_graphs[item]) + label = deepcopy(self.labels[item]) + + if self.add_chemical_bond_feats: + lig_graph.edata['e'] = torch.cat([lig_graph.edata['e'], lig_graph.edata['bond_type']], dim=-1) + + if self.use_mean_node_features: + lig_graph.ndata['h'] = torch.cat([lig_graph.ndata['h'], lig_graph.ndata['mu_r_norm']], dim=-1) + prot_graph.ndata['h'] = torch.cat([prot_graph.ndata['h'],prot_graph.ndata['mu_r_norm']], dim=-1) + + + if self.use_bond_d3_feature: + D3_info_th_lig = deepcopy(self.lig_d3_info[item]) + if D3_info_th_lig.isnan().any(): + # print(f'nan exist in {item} lig d3 info') + D3_info_th_lig = torch.zeros(len(lig_graph.edata['e']), 9, dtype=torch.float) + + lig_graph.edata['e'] = torch.cat([lig_graph.edata['e'], D3_info_th_lig], dim=-1) + + fintune_assay_id = -1 + + if self.assay_d is not None: + assay_des = deepcopy(self.assay_d[fintune_assay_id]) + else: + assay_des = torch.zeros(0) + + # assay_des = deepcopy(self.assay_d[fintune_assay_id]) + + IC50_f = deepcopy(self.IC50_flag[item]) + Kd_f = deepcopy(self.Kd_flag[item]) + Ki_f = deepcopy(self.Ki_flag[item]) + K_f = deepcopy(self.K_flag[item]) + + if not self.multi_task: + return lig_graph, prot_graph, inter_graph, label, item, assay_des.unsqueeze(dim=0) + elif self.multi_task == 'IC50KdKi': + return lig_graph, prot_graph, inter_graph, label, item, assay_des.unsqueeze(dim=0), IC50_f, Kd_f, Ki_f + elif self.multi_task == 'IC50K': + return lig_graph, prot_graph, inter_graph, label, item, assay_des.unsqueeze(dim=0), IC50_f, K_f + + def _load_affinity_type(self): + names = commons.get_names_from_txt(self.complex_names_path) + with open(os.path.join(self.config.base_path, self.complex_labels_path), 'rb') as f: + lines = f.read().decode().strip().split('\n')[6:] + res = {} + for line in lines: + temp = line.split() + name, score = temp[0], float(temp[3]) + affinity_type = temp[4] + res[name] = (score, affinity_type) + IC50_f, Kd_f, Ki_f, K_f = [], [], [], [] + for name in names: + try: + score, affinity_type = res[name] + if 'IC50' in affinity_type: + IC50_f.append(True) + Kd_f.append(False) + Ki_f.append(False) + K_f.append(False) + + elif 'Kd' in affinity_type: + Kd_f.append(True) + K_f.append(True) + IC50_f.append(False) + Ki_f.append(False) + + elif 'Ki' in affinity_type: + Ki_f.append(True) + K_f.append(True) + IC50_f.append(False) + Kd_f.append(False) + except: + K_f.append(True) + Ki_f.append(True) + IC50_f.append(False) + Kd_f.append(False) + + self.IC50_flag = IC50_f + self.Kd_flag = Kd_f + self.Ki_flag = Ki_f + self.K_flag = K_f + + print(f'num of IC50: {sum(self.IC50_flag)}') + print(f'num of Kd: {sum(self.Kd_flag)}') + print(f'num of Ki: {sum(self.Ki_flag)}') + print(f'num of K: {sum(self.K_flag)}') + + def _load_node_feats_dim(self): + self.lig_node_dim = self.lig_graphs[0].ndata['h'].shape[1] + self.lig_edge_dim = self.lig_graphs[0].edata['e'].shape[1] + if self.add_chemical_bond_feats: + self.lig_edge_dim += self.lig_graphs[0].edata['bond_type'].shape[1] + if self.use_bond_d3_feature: + self.lig_edge_dim += 9 + self.pro_node_dim = self.prot_graphs[0].ndata['h'].shape[1] + self.pro_edge_dim = self.prot_graphs[0].edata['e'].shape[1] + self.inter_edge_dim = 15 + + if self.use_mean_node_features: + self.lig_node_dim += 5 + self.pro_node_dim += 5 + + def _load(self): + if not os.path.exists(f'{self.processed_dir}/multi_graphs.pkl'): + self._process() + with open(f'{self.processed_dir}/multi_graphs.pkl','rb') as f: + self.Dataset = pickle.load(f) + + if self.config.train.pretrain_use_assay_description: + train_assay_d = {} + with open(f'{self.config.base_path}/{self.config.data.dataset_path}/total_assay_descriptor_{self.config.data.assay_des_type}.pkl','rb') as f: + train_assay_des = pickle.load(f) + for (assay_id, assay_des) in train_assay_des: + train_assay_d[assay_id] = torch.from_numpy(assay_des) + else: + train_assay_d = None + + self.lig_graphs = self.Dataset[0] + self.prot_graphs = self.Dataset[1] + self.inter_graphs = self.Dataset[2] + self.labels = torch.tensor(self.Dataset[3], dtype=torch.float) + self.assay_d = train_assay_d + + if self.use_bond_d3_feature: + lig_d3_path = f'{self.processed_dir}/lig_d3.pkl' + if not os.path.exists(lig_d3_path): + lig_d3_info = commons.pmap_multi(bond_feature, zip(self.lig_graphs), n_jobs=self.n_jobs, + desc='lig graph d3 info') + + with open(lig_d3_path, 'wb') as f: + pickle.dump(lig_d3_info, f) + else: + with open(lig_d3_path, 'rb') as f: + lig_d3_info = pickle.load(f) + + self.lig_d3_info = lig_d3_info + + def _process(self): + if not os.path.exists(self.processed_dir): + os.makedirs(self.processed_dir) + names = commons.get_names_from_txt(self.complex_names_path) + if self.test_100: + names = names[:100] + self.names = names + if self.dataset_name == 'csar_test': + labels = commons.get_labels_from_names_csar(os.path.join(self.config.base_path, self.complex_labels_path), names) + else: + labels = commons.get_labels_from_names(os.path.join(self.config.base_path, self.complex_labels_path),names) + + if not os.path.exists(f'{self.processed_dir}/molecular_representations.pkl'): + molecular_representations = commons.pmap_multi(commons.read_molecules,zip(names,[self.dataset_path]*len(names)), + prot_graph_type=self.prot_graph_type,ligcut=self.ligcut,protcut=self.protcut, lig_type=self.lig_type, + LAS_mask=False, n_jobs=self.n_jobs,desc='read molecules') + with open(f'{self.processed_dir}/molecular_representations.pkl','wb') as f: + pickle.dump(molecular_representations,f) + else: + with open(f'{self.processed_dir}/molecular_representations.pkl','rb') as f: + molecular_representations = pickle.load(f) + + lig_coords, lig_features, lig_edges, lig_node_type, lig_rdkit_coords, \ + prot_coords, prot_features, prot_edges, prot_node_type,\ + sec_features, alpha_c_coords, c_coords, n_coords,\ + _, _ = map(list, zip(*molecular_representations)) + + + if self.prot_graph_type.startswith('atom'): + lig_graphs = commons.pmap_multi(commons.get_lig_graph, + zip(lig_coords, lig_features, lig_edges, lig_node_type), + cutoff=self.ligcut, + n_jobs=self.n_jobs, desc='Get ligand graphs') + prot_graphs = commons.pmap_multi(commons.get_prot_atom_graph, + zip(prot_coords, prot_features, prot_edges, prot_node_type), + cutoff=self.protcut, + n_jobs=self.n_jobs, desc='Get protein atom graphs') + else: + lig_graphs = commons.pmap_multi(commons.get_lig_graph_equibind, + zip(lig_coords, lig_features, lig_edges, lig_node_type), + max_neighbors=self.lig_max_neighbors, cutoff=self.ligcut, + n_jobs=self.n_jobs, desc='Get ligand graphs') + prot_graphs = commons.pmap_multi(commons.get_prot_alpha_c_graph_equibind, + zip(prot_coords, prot_features, prot_node_type, sec_features, alpha_c_coords, c_coords, n_coords), + n_jobs=self.n_jobs, cutoff=self.protcut, max_neighbor=self.prot_max_neighbors, + desc='Get protein alpha carbon graphs') + + inter_graphs = commons.pmap_multi(commons.get_interact_graph_knn_v2, zip(lig_coords, prot_coords), + n_jobs=self.n_jobs, cutoff=self.intercut, + max_neighbor=self.inter_max_neighbors,min_neighbor=self.inter_min_neighbors, + desc='Get interaction graphs') + + processed_data = (lig_graphs, prot_graphs, inter_graphs, labels) + with open(f'{self.processed_dir}/multi_graphs.pkl','wb') as f: + pickle.dump(processed_data,f) + +class pdbbind_finetune_simplified(): + def __init__(self, names, lig_graphs, lig_d3_info, prot_graphs, inter_graphs, labels, IC50_flag, Kd_flag, Ki_flag, K_flag, assay_d, config): + self.lig_graphs = lig_graphs + self.lig_d3_info = lig_d3_info + self.prot_graphs = prot_graphs + self.inter_graphs = inter_graphs + self.labels = labels + self.IC50_flag = IC50_flag + self.Kd_flag = Kd_flag + self.Ki_flag = Ki_flag + self.K_flag = K_flag + self.assay_d = assay_d + self.names = names + self.use_mean_node_features = config.data.use_mean_node_features + self.add_chemical_bond_feats = config.data.add_chemical_bond_feats + self.use_bond_d3_feature = config.data.use_bond_d3_feature + self.multi_task = config.train.multi_task + self.device = config.train.device + self.ranking_loss = config.train.ranking_loss + + print(f'num of IC50: {sum(self.IC50_flag)}') + print(f'num of Kd: {sum(self.Kd_flag)}') + print(f'num of Ki: {sum(self.Ki_flag)}') + print(f'num of K: {sum(self.K_flag)}') + + self._load_node_feats_dim() + + def __len__(self): + return len(self.lig_graphs) + + def __getitem__(self, item): + lig_graph = deepcopy(self.lig_graphs[item]) + prot_graph = deepcopy(self.prot_graphs[item]) + inter_graph = deepcopy(self.inter_graphs[item]) + label = deepcopy(self.labels[item]) + + if self.add_chemical_bond_feats: + lig_graph.edata['e'] = torch.cat([lig_graph.edata['e'], lig_graph.edata['bond_type']], dim=-1) + + if self.use_mean_node_features: + lig_graph.ndata['h'] = torch.cat([lig_graph.ndata['h'], lig_graph.ndata['mu_r_norm']], dim=-1) + prot_graph.ndata['h'] = torch.cat([prot_graph.ndata['h'],prot_graph.ndata['mu_r_norm']], dim=-1) + + if self.use_bond_d3_feature: + D3_info_th_lig = deepcopy(self.lig_d3_info[item]) + if D3_info_th_lig.isnan().any(): + # print(f'nan exist in {item} lig d3 info') + D3_info_th_lig = torch.zeros(len(lig_graph.edata['e']), 9, dtype=torch.float) + + lig_graph.edata['e'] = torch.cat([lig_graph.edata['e'], D3_info_th_lig], dim=-1) + + fintune_assay_id = -1 + + if self.assay_d is not None: + assay_des = deepcopy(self.assay_d[fintune_assay_id]) + else: + assay_des = torch.zeros(0) + + # assay_des = deepcopy(self.assay_d[fintune_assay_id]) + + IC50_f = deepcopy(self.IC50_flag[item]) + Kd_f = deepcopy(self.Kd_flag[item]) + Ki_f = deepcopy(self.Ki_flag[item]) + K_f = deepcopy(self.K_flag[item]) + + if not self.multi_task: + return lig_graph, prot_graph, inter_graph, label, item, assay_des.unsqueeze(dim=0) + elif self.multi_task == 'IC50KdKi': + return lig_graph, prot_graph, inter_graph, label, item, assay_des.unsqueeze(dim=0), IC50_f, Kd_f, Ki_f + elif self.multi_task == 'IC50K': + return lig_graph, prot_graph, inter_graph, label, item, assay_des.unsqueeze(dim=0), IC50_f, K_f + + def _load_node_feats_dim(self): + self.lig_node_dim = self.lig_graphs[0].ndata['h'].shape[1] + self.lig_edge_dim = self.lig_graphs[0].edata['e'].shape[1] + if self.add_chemical_bond_feats: + self.lig_edge_dim += self.lig_graphs[0].edata['bond_type'].shape[1] + if self.use_bond_d3_feature: + self.lig_edge_dim += 9 + self.pro_node_dim = self.prot_graphs[0].ndata['h'].shape[1] + self.pro_edge_dim = self.prot_graphs[0].edata['e'].shape[1] + self.inter_edge_dim = 15 + + if self.use_mean_node_features: + self.lig_node_dim += 5 + self.pro_node_dim += 5 + +def D3_info(a, b, c): + # 空间夹角 + ab = b - a # 向量ab + ac = c - a # 向量ac + cosine_angle = np.dot(ab, ac) / (np.linalg.norm(ab) * np.linalg.norm(ac)) + cosine_angle = cosine_angle if cosine_angle >= -1.0 else -1.0 + angle = np.arccos(cosine_angle) + # 三角形面积 + ab_ = np.sqrt(np.sum(ab ** 2)) + ac_ = np.sqrt(np.sum(ac ** 2)) # 欧式距离 + area = 0.5 * ab_ * ac_ * np.sin(angle) + return np.degrees(angle), area, ac_ + +# claculate the 3D info for each directed edge +def D3_info_cal(nodes_ls, g): + if len(nodes_ls) > 2: + Angles = [] + Areas = [] + Distances = [] + for node_id in nodes_ls[2:]: + angle, area, distance = D3_info(g.ndata['pos'][nodes_ls[0]].numpy(), g.ndata['pos'][nodes_ls[1]].numpy(), + g.ndata['pos'][node_id].numpy()) + Angles.append(angle) + Areas.append(area) + Distances.append(distance) + return [np.max(Angles) * 0.01, np.sum(Angles) * 0.01, np.mean(Angles) * 0.01, np.max(Areas), np.sum(Areas), + np.mean(Areas), + np.max(Distances) * 0.1, np.sum(Distances) * 0.1, np.mean(Distances) * 0.1] + else: + return [0, 0, 0, 0, 0, 0, 0, 0, 0] + +def bond_feature(g): + src_nodes, dst_nodes = g.find_edges(range(g.number_of_edges())) + src_nodes, dst_nodes = src_nodes.tolist(), dst_nodes.tolist() + neighbors_ls = [] + for i, src_node in enumerate(src_nodes): + tmp = [src_node, dst_nodes[i]] # the source node id and destination id of an edge + neighbors = g.predecessors(src_node).tolist() + try: + neighbors.remove(dst_nodes[i]) + except: + neighbors = neighbors + + tmp.extend(neighbors) + neighbors_ls.append(tmp) + D3_info_ls = list(map(partial(D3_info_cal, g=g), neighbors_ls)) + D3_info_th = torch.tensor(D3_info_ls, dtype=torch.float) + return D3_info_th + +def load_complete_dataset(finetune_total_names, dataset_name, labels_path, config): + task_target = config.target + if finetune_total_names == 'refined': + complex_names_path = config.data.finetune_refined_path + else: + complex_names_path = config.data.finetune_total_path + + complex_names_path = os.path.join(config.base_path, complex_names_path) + complex_labels_path = labels_path + dataset_name = dataset_name + prot_graph_type = config.data.prot_graph_type + ligcut = config.data.ligcut + protcut = config.data.protcut + intercut = config.data.intercut + chaincut = config.data.chaincut + lig_max_neighbors = config.data.lig_max_neighbors + prot_max_neighbors = config.data.prot_max_neighbors + inter_min_neighbors = config.data.inter_min_neighbors + inter_max_neighbors = config.data.inter_max_neighbors + + lig_type = config.data.lig_type + + test_100 = config.data.test_100 + + n_jobs = config.data.n_jobs + dataset_path = f'{config.base_path}/{config.data.dataset_path}/{dataset_name}' + processed_dir = f'{config.base_path}/{config.data.dataset_path}/processed/' \ + f'{os.path.basename(complex_names_path)}' \ + f'_{lig_type}_{task_target}_gtype{prot_graph_type}' \ + f'_lcut{ligcut}_pcut{protcut}_icut{intercut}' \ + f'_lgmn{lig_max_neighbors}_pgmn{prot_max_neighbors}' \ + f'_igmn{inter_min_neighbors}_igmn{inter_max_neighbors}' \ + f'_test2{test_100}' + + if config.data.add_chemical_bond_feats: + processed_dir += '_bf' + + names = commons.get_names_from_txt(complex_names_path) + if test_100: + names = names[:100] + + if not os.path.exists(f'{processed_dir}/multi_graphs.pkl'): + if not os.path.exists(processed_dir): + os.makedirs(processed_dir) + + if dataset_name == 'csar_test': + labels = commons.get_labels_from_names_csar(os.path.join(config.base_path, complex_labels_path), names) + else: + labels = commons.get_labels_from_names(os.path.join(config.base_path, complex_labels_path), names) + + if not os.path.exists(f'{processed_dir}/molecular_representations.pkl'): + molecular_representations = commons.pmap_multi(commons.read_molecules, + zip(names, [dataset_path] * len(names)), + prot_graph_type=prot_graph_type, ligcut=ligcut, + protcut=protcut, lig_type=lig_type, + LAS_mask=False, n_jobs=n_jobs, desc='read molecules') + with open(f'{processed_dir}/molecular_representations.pkl', 'wb') as f: + pickle.dump(molecular_representations, f) + else: + with open(f'{processed_dir}/molecular_representations.pkl', 'rb') as f: + molecular_representations = pickle.load(f) + + lig_coords, lig_features, lig_edges, lig_node_type, lig_rdkit_coords, \ + prot_coords, prot_features, prot_edges, prot_node_type, \ + sec_features, alpha_c_coords, c_coords, n_coords, \ + _, _ = map(list, zip(*molecular_representations)) + + if prot_graph_type.startswith('atom'): + lig_graphs = commons.pmap_multi(commons.get_lig_graph, + zip(lig_coords, lig_features, lig_edges, lig_node_type), + cutoff=ligcut, + n_jobs=n_jobs, desc='Get ligand graphs') + prot_graphs = commons.pmap_multi(commons.get_prot_atom_graph, + zip(prot_coords, prot_features, prot_edges, prot_node_type), + cutoff=protcut, + n_jobs=n_jobs, desc='Get protein atom graphs') + else: + lig_graphs = commons.pmap_multi(commons.get_lig_graph_equibind, + zip(lig_coords, lig_features, lig_edges, lig_node_type), + max_neighbors=lig_max_neighbors, cutoff=ligcut, + n_jobs=n_jobs, desc='Get ligand graphs') + prot_graphs = commons.pmap_multi(commons.get_prot_alpha_c_graph_equibind, + zip(prot_coords, prot_features, prot_node_type, sec_features, + alpha_c_coords, c_coords, n_coords), + n_jobs=n_jobs, cutoff=protcut, + max_neighbor=prot_max_neighbors, + desc='Get protein alpha carbon graphs') + + inter_graphs = commons.pmap_multi(commons.get_interact_graph_knn_v2, zip(lig_coords, prot_coords), + n_jobs=n_jobs, cutoff=intercut, + max_neighbor=inter_max_neighbors, min_neighbor=inter_min_neighbors, + desc='Get interaction graphs') + + processed_data = (lig_graphs, prot_graphs, inter_graphs, labels) + with open(f'{processed_dir}/multi_graphs.pkl', 'wb') as f: + pickle.dump(processed_data, f) + + with open(f'{processed_dir}/multi_graphs.pkl', 'rb') as f: + Dataset = pickle.load(f) + + lig_d3_path = f'{processed_dir}/lig_d3.pkl' + if not os.path.exists(lig_d3_path): + lig_d3_info = commons.pmap_multi(bond_feature, zip(Dataset[0]), n_jobs=n_jobs, + desc='lig graph d3 info') + + with open(lig_d3_path, 'wb') as f: + pickle.dump(lig_d3_info, f) + else: + with open(lig_d3_path, 'rb') as f: + lig_d3_info = pickle.load(f) + + if config.train.pretrain_use_assay_description: + train_assay_d = {} + with open( + f'{config.base_path}/{config.data.dataset_path}/total_assay_descriptor_{config.data.assay_des_type}.pkl', + 'rb') as f: + train_assay_des = pickle.load(f) + for (assay_id, assay_des) in train_assay_des: + train_assay_d[assay_id] = torch.from_numpy(assay_des) + else: + train_assay_d = None + + lig_graphs = Dataset[0] + prot_graphs = Dataset[1] + inter_graphs = Dataset[2] + labels = Dataset[3] + assay_d = train_assay_d + + with open(os.path.join(config.base_path, complex_labels_path), 'rb') as f: + lines = f.read().decode().strip().split('\n')[6:] + + res = {} + for line in lines: + temp = line.split() + name, score = temp[0], float(temp[3]) + affinity_type = temp[4] + res[name] = (score, affinity_type) + + IC50_f, Kd_f, Ki_f, K_f = [], [], [], [] + for name in names: + try: + score, affinity_type = res[name] + if 'IC50' in affinity_type: + IC50_f.append(True) + Kd_f.append(False) + Ki_f.append(False) + K_f.append(False) + + elif 'Kd' in affinity_type: + Kd_f.append(True) + K_f.append(True) + IC50_f.append(False) + Ki_f.append(False) + + elif 'Ki' in affinity_type: + Ki_f.append(True) + K_f.append(True) + IC50_f.append(False) + Kd_f.append(False) + except: + K_f.append(True) + Ki_f.append(True) + IC50_f.append(False) + Kd_f.append(False) + + IC50_flag = IC50_f + Kd_flag = Kd_f + Ki_flag = Ki_f + K_flag = K_f + + print(f'total num of IC50: {sum(IC50_flag)}') + print(f'total num of Kd: {sum(Kd_flag)}') + print(f'total num of Ki: {sum(Ki_flag)}') + print(f'total num of K: {sum(K_flag)}') + + return names, lig_graphs, lig_d3_info, prot_graphs, inter_graphs, labels, IC50_flag, Kd_flag, Ki_flag, K_flag, assay_d + +def split_names(names, config): + core_set_file = os.path.join(config.base_path, config.data.finetune_test_names) + with open(core_set_file, 'r') as f: + core_set_names = f.read().strip().split('\n') + + if config.data.finetune_random_split: + if config.data.finetune_total_names == 'refined': + rest_names = list(set(names) - set(core_set_names)) + random.shuffle(rest_names) + train_num = int(len(rest_names) * 0.9) + train_set_names = rest_names[:train_num] + valid_set_names = rest_names[train_num:] + + else: + with open(os.path.join(config.base_path, config.data.finetune_refined_path)) as f: + refined_names = f.read().strip().split('\n') + + rest_refined_names = list(set(refined_names) - set(core_set_names)) + random.shuffle(rest_refined_names) + valid_set_names = rest_refined_names[:1000] + train_set_names = list(set(names) - set(valid_set_names) - set(core_set_names)) + + with open(os.path.join(config.train.save_path, 'random_split_train'), 'w') as f: + f.write('\n'.join(train_set_names)) + with open(os.path.join(config.train.save_path, 'random_split_valid'), 'w') as f: + f.write('\n'.join(valid_set_names)) + + else: + with open(os.path.join(config.base_path, config.data.finetune_train_names), 'r') as f: + train_set_names = f.read().strip().split('\n') + + with open(os.path.join(config.base_path, config.data.finetune_valid_names), 'r') as f: + valid_set_names = f.read().strip().split('\n') + + return train_set_names, valid_set_names, core_set_names + +def select_according_names(selected_names, + names, lig_graphs, lig_d3_info, prot_graphs, inter_graphs, labels, + IC50_flag, Kd_flag, Ki_flag, K_flag, + assay_d, config): + + selected_lig_graphs = [] + selected_lig_d3_info = [] + selected_prot_graphs = [] + selected_inter_graphs = [] + selected_labels = [] + selected_IC50_flag = [] + selected_Kd_flag = [] + selected_Ki_flag = [] + selected_K_flag = [] + + for name, lig_graph, lig_d3, prot_graph, inter_graph, label, ic50_f, kd_f, ki_f, k_f in zip(names, lig_graphs, lig_d3_info, prot_graphs, inter_graphs, labels, IC50_flag, Kd_flag, Ki_flag, K_flag): + if name in selected_names: + selected_lig_graphs.append(lig_graph) + selected_lig_d3_info.append(lig_d3) + selected_prot_graphs.append(prot_graph) + selected_inter_graphs.append(inter_graph) + selected_labels.append(label) + selected_IC50_flag.append(ic50_f) + selected_Kd_flag.append(kd_f) + selected_Ki_flag.append(ki_f) + selected_K_flag.append(k_f) + + return pdbbind_finetune_simplified(selected_names, + selected_lig_graphs, selected_lig_d3_info, selected_prot_graphs, selected_inter_graphs, + torch.tensor(selected_labels, dtype=torch.float), + selected_IC50_flag, selected_Kd_flag, selected_Ki_flag, selected_K_flag, + assay_d, config) + + +def collate_pdbbind_affinity(batch): + g_ligs, g_prots, g_inters, labels, items, des_list = list(zip(*batch)) + return dgl.batch(g_ligs), dgl.batch(g_prots), dgl.batch(g_inters),\ + torch.unsqueeze(torch.stack(labels, dim=0), dim=-1), list(items),\ + torch.cat(des_list, dim=0) + +def collate_pdbbind_affinity_multi_task(batch): + g_ligs, g_prots, g_inters, labels, items, des_list, IC50_f_list, Kd_f_list, Ki_f_list = list(zip(*batch)) + return dgl.batch(g_ligs), dgl.batch(g_prots), dgl.batch(g_inters),\ + torch.unsqueeze(torch.stack(labels, dim=0), dim=-1), list(items),\ + torch.cat(des_list, dim=0), list(IC50_f_list), list(Kd_f_list), list(Ki_f_list) + +def collate_pdbbind_affinity_multi_task_v2(batch): + g_ligs, g_prots, g_inters, labels, items, des_list, IC50_f_list, K_f_list = list(zip(*batch)) + return dgl.batch(g_ligs), dgl.batch(g_prots), dgl.batch(g_inters),\ + torch.unsqueeze(torch.stack(labels, dim=0), dim=-1), list(items),\ + torch.cat(des_list, dim=0), list(IC50_f_list), list(K_f_list) + +def collate_affinity_pair_wise(batch): + g_ligs1, g_prots1, g_inters1, labels1, items1, des1_list,\ + g_ligs2, g_prots2, g_inters2, labels2, items2, des2_list = list(zip(*batch)) + g_ligs = g_ligs1 + g_ligs2 + g_prots = g_prots1 + g_prots2 + g_inters = g_inters1 + g_inters2 + labels = labels1 + labels2 + items = items1 + items2 + des_list = des1_list + des2_list + return dgl.batch(g_ligs), dgl.batch(g_prots), dgl.batch(g_inters),\ + torch.unsqueeze(torch.stack(labels, dim=0), dim=-1), list(items),\ + torch.cat(des_list, dim=0) + +def collate_affinity_pair_wise_multi_task(batch): + g_ligs1, g_prots1, g_inters1, labels1, items1, des1_list, IC50_f_list1, Kd_f_list1, Ki_f_list1, \ + g_ligs2, g_prots2, g_inters2, labels2, items2, des2_list, IC50_f_list2, Kd_f_list2, Ki_f_list2 = list(zip(*batch)) + g_ligs = g_ligs1 + g_ligs2 + g_prots = g_prots1 + g_prots2 + g_inters = g_inters1 + g_inters2 + labels = labels1 + labels2 + items = items1 + items2 + des_list = des1_list + des2_list + IC50_f_list = IC50_f_list1 + IC50_f_list2 + Kd_f_list = Kd_f_list1 + Kd_f_list2 + Ki_f_list = Ki_f_list1 + Ki_f_list2 + + return dgl.batch(g_ligs), dgl.batch(g_prots), dgl.batch(g_inters),\ + torch.unsqueeze(torch.stack(labels, dim=0), dim=-1), list(items),\ + torch.cat(des_list, dim=0), list(IC50_f_list), list(Kd_f_list), list(Ki_f_list) + + +def collate_affinity_pair_wise_multi_task_v2(batch): + g_ligs1, g_prots1, g_inters1, labels1, items1, des1_list, IC50_f_list1, K_f_list1, \ + g_ligs2, g_prots2, g_inters2, labels2, items2, des2_list, IC50_f_list2, K_f_list2 = list(zip(*batch)) + g_ligs = g_ligs1 + g_ligs2 + g_prots = g_prots1 + g_prots2 + g_inters = g_inters1 + g_inters2 + labels = labels1 + labels2 + items = items1 + items2 + des_list = des1_list + des2_list + IC50_f_list = IC50_f_list1 + IC50_f_list2 + K_f_list = K_f_list1 + K_f_list2 + + return dgl.batch(g_ligs), dgl.batch(g_prots), dgl.batch(g_inters),\ + torch.unsqueeze(torch.stack(labels, dim=0), dim=-1), list(items),\ + torch.cat(des_list, dim=0), list(IC50_f_list), list(K_f_list) diff --git a/UltraFlow/dataset/dataset_test.ipynb b/UltraFlow/dataset/dataset_test.ipynb new file mode 100644 index 0000000000000000000000000000000000000000..10e917353c4114216699993bb78f7b26134e3aeb --- /dev/null +++ b/UltraFlow/dataset/dataset_test.ipynb @@ -0,0 +1,738 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 1, + "metadata": { + "collapsed": true + }, + "outputs": [], + "source": [ + "from UltraFlow import commons\n", + "import numpy as np\n", + "import pandas as pd\n", + "import rdkit\n", + "from rdkit import Chem\n", + "from openbabel import pybel\n", + "from tqdm import tqdm\n", + "from collections import defaultdict\n", + "import matplotlib.pyplot as plt" + ] + }, + { + "cell_type": "code", + "execution_count": 14, + "outputs": [], + "source": [ + "lig_path_sdf = r'D:\\jiaxianyan\\soft\\github\\UltraFlow\\UltraFlow\\data\\chembl\\P49841\\visualize_dir\\total_vs.sdf'\n", + "m_ligs = pybel.readfile('sdf', lig_path_sdf)\n", + "name = 'P49841'\n", + "dataset_path = r'D:\\jiaxianyan\\soft\\github\\UltraFlow\\UltraFlow\\data\\chembl'\n", + "ligcut = 5.0\n", + "protcut = 30\n", + "prot_graph_type = 'residue_complete'\n", + "n_jobs = 8\n", + "lig_max_neighbors = None\n", + "prot_max_neighbors = 10" + ], + "metadata": { + "collapsed": false, + "pycharm": { + "name": "#%%\n" + } + } + }, + { + "cell_type": "code", + "execution_count": 17, + "outputs": [], + "source": [ + "valid_lig_coords_list, valid_lig_features_list, valid_lig_edges, valid_lig_node_type, valid_index = commons.read_ligands(name, dataset_path, ligcut, lig_type='openbabel')" + ], + "metadata": { + "collapsed": false, + "pycharm": { + "name": "#%%\n" + } + } + }, + { + "cell_type": "code", + "execution_count": 8, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "@> 5505 atoms and 1 coordinate set(s) were parsed in 0.06s.\n" + ] + } + ], + "source": [ + "prot_coords_valid, prot_features_valid, prot_edges, prot_node_type, sec_features, alpha_c_coords, c_coords, n_coords = commons.read_proteins(name, dataset_path, prot_graph_type, protcut)" + ], + "metadata": { + "collapsed": false, + "pycharm": { + "name": "#%%\n" + } + } + }, + { + "cell_type": "code", + "execution_count": 11, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Get ligand graphs: 0it [00:00, ?it/s][Parallel(n_jobs=8)]: Using backend LokyBackend with 8 concurrent workers.\n", + "Get ligand graphs: 24it [00:12, 1.95it/s][Parallel(n_jobs=8)]: Done 34 tasks | elapsed: 12.8s\n", + "Get ligand graphs: 1613it [00:15, 105.37it/s]\n", + "[Parallel(n_jobs=8)]: Done 1500 tasks | elapsed: 15.4s\n", + "[Parallel(n_jobs=8)]: Done 1613 out of 1613 | elapsed: 15.6s finished\n" + ] + } + ], + "source": [ + "lig_graphs = commons.pmap_multi(commons.get_lig_graph_equibind,\n", + " zip(valid_lig_coords_list, valid_lig_features_list, valid_lig_node_type),\n", + " max_neighbors=lig_max_neighbors, cutoff=ligcut,\n", + " n_jobs=n_jobs, desc='Get ligand graphs')" + ], + "metadata": { + "collapsed": false, + "pycharm": { + "name": "#%%\n" + } + } + }, + { + "cell_type": "code", + "execution_count": 15, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Get protein alpha carbon graphs: 0it [00:00, ?it/s][Parallel(n_jobs=8)]: Using backend LokyBackend with 8 concurrent workers.\n", + "Get protein alpha carbon graphs: 1it [00:00, 1002.70it/s]\n", + "[Parallel(n_jobs=8)]: Done 1 out of 1 | elapsed: 0.1s finished\n" + ] + } + ], + "source": [ + "prot_graphs = commons.pmap_multi(commons.get_prot_alpha_c_graph_equibind,\n", + " zip([prot_coords_valid], [prot_features_valid], [prot_node_type], [sec_features], [alpha_c_coords], [c_coords], [n_coords]),\n", + " n_jobs=n_jobs, cutoff=protcut, max_neighbor=prot_max_neighbors,\n", + " desc='Get protein alpha carbon graphs')" + ], + "metadata": { + "collapsed": false, + "pycharm": { + "name": "#%%\n" + } + } + }, + { + "cell_type": "code", + "execution_count": 18, + "outputs": [], + "source": [ + "prot_coords_list, graph_prot_index = [], []\n", + "index = 0\n", + "for prot_coord, valid_i in zip([prot_coords_valid], [valid_index]):\n", + " prot_coords_list.extend([prot_coord] * len(valid_i))\n", + " graph_prot_index.extend([index] * len(valid_i))\n", + " index += 1" + ], + "metadata": { + "collapsed": false, + "pycharm": { + "name": "#%%\n" + } + } + }, + { + "cell_type": "code", + "execution_count": 20, + "outputs": [], + "source": [ + "from rdkit.Chem.Scaffolds import MurckoScaffold" + ], + "metadata": { + "collapsed": false, + "pycharm": { + "name": "#%%\n" + } + } + }, + { + "cell_type": "code", + "execution_count": 26, + "outputs": [ + { + "data": { + "text/plain": "", + "image/png": 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\n" 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\n" + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "C1CCC(CCC2C3CCCCC3CC3CCCCC32)CC1\n" + ] + }, + { + "data": { + "text/plain": "", + "image/png": 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\n" + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "smiles = \"CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)SC\"\n", + "# convert SMILES string to RDKit mol object\n", + "mol = Chem.MolFromSmiles(smiles)\n", + "# create RDKit mol object corresponding to Bemis-Murcko scaffold of original compound\n", + "mol_scaffold = MurckoScaffold.GetScaffoldForMol(mol)\n", + "# make the scaffold generic by replacing all atoms with carbons and all bonds with single bonds\n", + "mol_scaffold_generic = MurckoScaffold.MakeScaffoldGeneric(mol_scaffold)\n", + "# convert the generic scaffold mol object back to a SMILES string format\n", + "smiles_scaffold_generic = Chem.CanonSmiles(Chem.MolToSmiles(mol_scaffold_generic))\n", + "# display compound and its generic Bemis-Murcko scaffold\n", + "display(mol)\n", + "print(smiles)\n", + "display(mol_scaffold_generic)\n", + "print(smiles_scaffold_generic)\n", + "display(mol_scaffold)" + ], + "metadata": { + "collapsed": false, + "pycharm": { + "name": "#%%\n" + } + } + }, + { + "cell_type": "code", + "execution_count": 33, + "outputs": [], + "source": [ + "lig_path_smiles = r'D:\\jiaxianyan\\soft\\github\\UltraFlow\\UltraFlow\\data\\chembl\\P49841\\P49841_valid_smiles.smi'\n", + "with open(lig_path_smiles, 'r') as f:\n", + " s = f.read().strip().split('\\n')\n", + "scaffolds = defaultdict(list)\n", + "error_smiles = 0" + ], + "metadata": { + "collapsed": false, + "pycharm": { + "name": "#%%\n" + } + } + }, + { + "cell_type": "code", + "execution_count": 34, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "100%|██████████| 1613/1613 [00:01<00:00, 851.98it/s]\n" + ] + } + ], + "source": [ + "for i, smiles in tqdm(enumerate(s), total=len(s)):\n", + " try:\n", + " # scaffold = MurckoScaffold.MurckoScaffoldSmiles(mol = Chem.MolFromSmiles(smiles), includeChirality = False)\n", + " mol = Chem.MolFromSmiles(smiles)\n", + " mol_scaffold = MurckoScaffold.GetScaffoldForMol(mol)\n", + " mol_scaffold_generic = MurckoScaffold.MakeScaffoldGeneric(mol_scaffold)\n", + " smiles_scaffold_generic = Chem.CanonSmiles(Chem.MolToSmiles(mol_scaffold_generic))\n", + " scaffolds[smiles_scaffold_generic].append(i)\n", + " except:\n", + " print(smiles + ' returns RDKit error and is thus omitted...')\n", + " error_smiles += 1" + ], + "metadata": { + "collapsed": false, + "pycharm": { + "name": "#%%\n" + } + } + }, + { + "cell_type": "code", + "execution_count": 35, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "463\n" + ] + } + ], + "source": [ + "print(len(scaffolds))" + ], + "metadata": { + "collapsed": false, + "pycharm": { + "name": "#%%\n" + } + } + }, + { + "cell_type": "code", + "execution_count": 41, + "outputs": [ + { + "data": { + "text/plain": "Text(0, 0.5, 'Frequency')" + }, + "execution_count": 41, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": "
", + "image/png": 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\n" + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "target_ligands_num = [len(l) for l in scaffolds.values()]\n", + "f = plt.hist(target_ligands_num, bins=62)\n", + "plt.xlabel('Ligand num')\n", + "plt.ylabel('Frequency')" + ], + "metadata": { + "collapsed": false, + "pycharm": { + "name": "#%%\n" + } + } + }, + { + "cell_type": "code", + "execution_count": 42, + "outputs": [], + "source": [ + "import pickle\n", + "test_dict_path = r'D:\\jiaxianyan\\soft\\github\\UltraFlow\\UltraFlow\\data\\horizontal_test.pkl'\n", + "with open(test_dict_path, 'rb') as f:\n", + " test_dict = pickle.load(f)" + ], + "metadata": { + "collapsed": false, + "pycharm": { + "name": "#%%\n" + } + } + }, + { + "cell_type": "code", + "execution_count": 45, + "outputs": [ + { + "data": { + "text/plain": "[13, 14, 15, 16, 17, 18, 19, 40]" + }, + "execution_count": 45, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "test_dict[list(test_dict.keys())[0]]" + ], + "metadata": { + "collapsed": false, + "pycharm": { + "name": "#%%\n" + } + } + }, + { + "cell_type": "code", + "execution_count": 55, + "outputs": [], + "source": [ + "lig_path_sdf = r'D:\\jiaxianyan\\soft\\github\\UltraFlow\\UltraFlow\\data\\chembl\\P49841\\visualize_dir\\total_vs.sdf'\n", + "m_ligs = pybel.readfile('sdf', lig_path_sdf)" + ], + "metadata": { + "collapsed": false, + "pycharm": { + "name": "#%%\n" + } + } + }, + { + "cell_type": "code", + "execution_count": 50, + "outputs": [], + "source": [ + "test_m = []\n", + "for i, m in enumerate(m_ligs):\n", + " if i in test_dict[list(test_dict.keys())[0]]:\n", + " test_m.append(m)" + ], + "metadata": { + "collapsed": false, + "pycharm": { + "name": "#%%\n" + } + } + }, + { + "cell_type": "code", + "execution_count": 52, + "outputs": [], + "source": [ + "import oddt\n", + "def is_molecule(obj):\n", + " \"\"\"Check whether an object is an `oddt.toolkits.{rdk,ob}.Molecule` instance.\n", + "\n", + " .. versionadded:: 0.6\n", + " \"\"\"\n", + " return is_openbabel_molecule(obj) or is_rdkit_molecule(obj)\n", + "\n", + "\n", + "def is_openbabel_molecule(obj):\n", + " \"\"\"Check whether an object is an `oddt.toolkits.ob.Molecule` instance.\n", + "\n", + " .. versionadded:: 0.6\n", + " \"\"\"\n", + " return (hasattr(oddt.toolkits, 'ob') and\n", + " isinstance(obj, oddt.toolkits.ob.Molecule))\n", + "\n", + "\n", + "def is_rdkit_molecule(obj):\n", + " \"\"\"Check whether an object is an `oddt.toolkits.rdk.Molecule` instance.\n", + "\n", + " .. versionadded:: 0.6\n", + " \"\"\"\n", + " return (hasattr(oddt.toolkits, 'rdk') and\n", + " isinstance(obj, oddt.toolkits.rdk.Molecule))" + ], + "metadata": { + "collapsed": false, + "pycharm": { + "name": "#%%\n" + } + } + }, + { + "cell_type": "code", + "execution_count": 59, + "outputs": [ + { + "data": { + "text/plain": "False" + }, + "execution_count": 59, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "is_molecule(m_ligs)" + ], + "metadata": { + "collapsed": false, + "pycharm": { + "name": "#%%\n" + } + } + }, + { + "cell_type": "code", + "execution_count": 57, + "outputs": [ + { + "ename": "AttributeError", + "evalue": "'Molecule' object has no attribute 'atom_dict'", + "output_type": "error", + "traceback": [ + "\u001B[1;31m---------------------------------------------------------------------------\u001B[0m", + "\u001B[1;31mAttributeError\u001B[0m Traceback (most recent call last)", + "\u001B[1;32m~\\AppData\\Local\\Temp\\ipykernel_30244\\668924972.py\u001B[0m in \u001B[0;36m\u001B[1;34m\u001B[0m\n\u001B[1;32m----> 1\u001B[1;33m \u001B[0mtest_m\u001B[0m\u001B[1;33m[\u001B[0m\u001B[1;36m0\u001B[0m\u001B[1;33m]\u001B[0m\u001B[1;33m.\u001B[0m\u001B[0matom_dict\u001B[0m\u001B[1;33m\u001B[0m\u001B[1;33m\u001B[0m\u001B[0m\n\u001B[0m", + "\u001B[1;31mAttributeError\u001B[0m: 'Molecule' object has no attribute 'atom_dict'" + ] + } + ], + "source": [ + "test_m[0].atom_dict" + ], + "metadata": { + "collapsed": false, + "pycharm": { + "name": "#%%\n" + } + } + }, + { + "cell_type": "code", + "execution_count": 58, + "outputs": [ + { + "ename": "AttributeError", + "evalue": "'generator' object has no attribute 'atom_dict'", + "output_type": "error", + "traceback": [ + "\u001B[1;31m---------------------------------------------------------------------------\u001B[0m", + "\u001B[1;31mAttributeError\u001B[0m Traceback (most recent call last)", + "\u001B[1;32m~\\AppData\\Local\\Temp\\ipykernel_30244\\755322164.py\u001B[0m in \u001B[0;36m\u001B[1;34m\u001B[0m\n\u001B[1;32m----> 1\u001B[1;33m \u001B[0mm_ligs\u001B[0m\u001B[1;33m.\u001B[0m\u001B[0matom_dict\u001B[0m\u001B[1;33m\u001B[0m\u001B[1;33m\u001B[0m\u001B[0m\n\u001B[0m", + "\u001B[1;31mAttributeError\u001B[0m: 'generator' object has no attribute 'atom_dict'" + ] + } + ], + "source": [ + "m_ligs.atom_dict" + ], + "metadata": { + "collapsed": false, + "pycharm": { + "name": "#%%\n" + } + } + }, + { + "cell_type": "code", + "execution_count": 129, + "outputs": [ + { + "data": { + "text/plain": "", + "image/png": 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\n" + }, + "execution_count": 129, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "smi = 'Br.C[S+](CCC(N)C#N)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[Br-]'\n", + "m = Chem.MolFromSmiles(smi, sanitize=True)\n", + "mw = Chem.RWMol(m)\n", + "mw" + ], + "metadata": { + "collapsed": false, + "pycharm": { + "name": "#%%\n" + } + } + }, + { + "cell_type": "code", + "execution_count": 130, + "outputs": [ + { + "data": { + "text/plain": "", + "image/png": 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\n" + }, + "execution_count": 130, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "from rdkit.Chem import GetMolFrags\n", + "from rdkit.Chem.Draw import MolsToGridImage\n", + "import numpy as np\n", + "frags = GetMolFrags(mw, asMols=True)\n", + "frag_size = [len(frag.GetAtoms()) for frag in frags]\n", + "max_frag_index = np.argmax(frag_size)\n", + "max_frag = frags[max_frag_index]\n", + "max_frag" + ], + "metadata": { + "collapsed": false, + "pycharm": { + "name": "#%%\n" + } + } + }, + { + "cell_type": "markdown", + "source": [], + "metadata": { + "collapsed": false, + "pycharm": { + "name": "#%% md\n" + } + } + }, + { + "cell_type": "code", + "execution_count": 131, + "outputs": [ + { + "data": { + "text/plain": "'C[S+](CCC(N)C#N)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O'" + }, + "execution_count": 131, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "smi_new = Chem.MolToSmiles(max_frag)\n", + "smi_new" + ], + "metadata": { + "collapsed": false, + "pycharm": { + "name": "#%%\n" + } + } + }, + { + "cell_type": "code", + "execution_count": 135, + "outputs": [ + { + "data": { + "text/plain": "", + "image/png": 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\n" + }, + "execution_count": 135, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "def neutralize_atoms(mol):\n", + " pattern = Chem.MolFromSmarts(\"[+1!h0!$([*]~[-1,-2,-3,-4]),-1!$([*]~[+1,+2,+3,+4])]\")\n", + " at_matches = mol.GetSubstructMatches(pattern)\n", + " at_matches_list = [y[0] for y in at_matches]\n", + " if len(at_matches_list) > 0:\n", + " for at_idx in at_matches_list:\n", + " atom = mol.GetAtomWithIdx(at_idx)\n", + " chg = atom.GetFormalCharge()\n", + " hcount = atom.GetTotalNumHs()\n", + " atom.SetFormalCharge(0)\n", + " atom.SetNumExplicitHs(hcount - chg)\n", + " atom.UpdatePropertyCache()\n", + " return mol\n", + "max_frag = Chem.AddHs(max_frag)\n", + "neutralize_atoms(max_frag)\n", + "max_frag" + ], + "metadata": { + "collapsed": false, + "pycharm": { + "name": "#%%\n" + } + } + }, + { + "cell_type": "code", + "execution_count": 136, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "[H]O[C@]1([H])[C@@]([H])(C([H])([H])[S+](C([H])([H])[H])C([H])([H])C([H])([H])C([H])(C#N)N([H])[H])O[C@@]([H])(n2c([H])nc3c(N([H])[H])nc([H])nc32)[C@]1([H])O[H]\n" + ] + } + ], + "source": [ + "print(Chem.MolToSmiles(max_frag))" + ], + "metadata": { + "collapsed": false, + "pycharm": { + "name": "#%%\n" + } + } + }, + { + "cell_type": "code", + "execution_count": 137, + "outputs": [ + { + "data": { + "text/plain": "1" + }, + "execution_count": 137, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "Chem.GetFormalCharge(max_frag)" + ], + "metadata": { + "collapsed": false, + "pycharm": { + "name": "#%%\n" + } + } + }, + { + "cell_type": "code", + "execution_count": null, + "outputs": [], + "source": [], + "metadata": { + "collapsed": false, + "pycharm": { + "name": "#%%\n" + } + } + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 2 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython2", + "version": "2.7.6" + } + }, + "nbformat": 4, + "nbformat_minor": 0 +} \ No newline at end of file diff --git a/UltraFlow/dataset/inference_dataset.py b/UltraFlow/dataset/inference_dataset.py new file mode 100644 index 0000000000000000000000000000000000000000..c7471ddc89d8ba29c9c9ca7c2415a0175d2eb661 --- /dev/null +++ b/UltraFlow/dataset/inference_dataset.py @@ -0,0 +1,228 @@ +import os +import pickle +import dgl +import torch +from UltraFlow import commons, layers +from copy import deepcopy +from collections import defaultdict +import random +from math import log + +class InferenceDataset(): + def __init__(self, complex_names_path, dataset_name, labels_path, config): + self.config = config + self.task_target = config.target + self.complex_names_path = os.path.join(config.base_path, complex_names_path) + self.complex_labels_path = labels_path + self.dataset_name = dataset_name + self.prot_graph_type = config.data.prot_graph_type + self.ligcut = config.data.ligcut + self.protcut = config.data.protcut + self.intercut = config.data.intercut + self.chaincut = config.data.chaincut + self.lig_max_neighbors = config.data.lig_max_neighbors + self.prot_max_neighbors = config.data.prot_max_neighbors + self.inter_min_neighbors = config.data.inter_min_neighbors + self.inter_max_neighbors = config.data.inter_max_neighbors + + self.lig_type = config.data.lig_type + + self.ranking_loss = config.train.ranking_loss + + self.test_100 = config.data.test_100 + self.multi_task = config.train.multi_task + + self.device = config.train.device + self.n_jobs = config.data.n_jobs + self.dataset_path = f'{config.base_path}/{config.data.dataset_path}/{dataset_name}' + self.processed_dir = f'{config.base_path}/{config.data.dataset_path}/processed/' \ + f'{os.path.basename(complex_names_path)}' \ + f'_{self.lig_type}_{self.task_target}_gtype{self.prot_graph_type}' \ + f'_lcut{self.ligcut}_pcut{self.protcut}_icut{self.intercut}' \ + f'_lgmn{self.lig_max_neighbors}_pgmn{self.prot_max_neighbors}' \ + f'_igmn{self.inter_min_neighbors}_igmn{self.inter_max_neighbors}' \ + f'_test2{self.test_100}' + + + self.use_mean_node_features = config.data.use_mean_node_features + self.add_chemical_bond_feats = config.data.add_chemical_bond_feats + if config.data.add_chemical_bond_feats: + self.processed_dir += '_bf' + self._load() + self._load_node_feats_dim() + self._load_affinity_type() + + def __len__(self): + return len(self.Dataset[0]) + + def __getitem__(self, item): + lig_graph = deepcopy(self.lig_graphs[item]) + prot_graph = deepcopy(self.prot_graphs[item]) + inter_graph = deepcopy(self.inter_graphs[item]) + label = deepcopy(self.labels[item]) + + if self.add_chemical_bond_feats: + lig_graph.edata['e'] = torch.cat([lig_graph.edata['e'], lig_graph.edata['bond_type']], dim=-1) + + if self.use_mean_node_features: + lig_graph.ndata['h'] = torch.cat([lig_graph.ndata['h'], lig_graph.ndata['mu_r_norm']], dim=-1) + prot_graph.ndata['h'] = torch.cat([prot_graph.ndata['h'],prot_graph.ndata['mu_r_norm']], dim=-1) + + fintune_assay_id = -1 + + if self.assay_d is not None: + assay_des = deepcopy(self.assay_d[fintune_assay_id]) + else: + assay_des = torch.zeros(0) + + # assay_des = deepcopy(self.assay_d[fintune_assay_id]) + + IC50_f = deepcopy(self.IC50_flag[item]) + Kd_f = deepcopy(self.Kd_flag[item]) + Ki_f = deepcopy(self.Ki_flag[item]) + K_f = deepcopy(self.K_flag[item]) + + if not self.multi_task: + return lig_graph, prot_graph, inter_graph, label, item, assay_des.unsqueeze(dim=0) + elif self.multi_task == 'IC50KdKi': + return lig_graph, prot_graph, inter_graph, label, item, assay_des.unsqueeze(dim=0), IC50_f, Kd_f, Ki_f + elif self.multi_task == 'IC50K': + return lig_graph, prot_graph, inter_graph, label, item, assay_des.unsqueeze(dim=0), IC50_f, K_f + + def _load_affinity_type(self): + names = commons.get_names_from_txt(self.complex_names_path) + with open(os.path.join(self.config.base_path, self.complex_labels_path), 'rb') as f: + lines = f.read().decode().strip().split('\n')[6:] + res = {} + for line in lines: + temp = line.split() + name, score = temp[0], float(temp[3]) + affinity_type = temp[4] + res[name] = (score, affinity_type) + IC50_f, Kd_f, Ki_f, K_f = [], [], [], [] + for name in names: + try: + score, affinity_type = res[name] + if 'IC50' in affinity_type: + IC50_f.append(True) + Kd_f.append(False) + Ki_f.append(False) + K_f.append(False) + + elif 'Kd' in affinity_type: + Kd_f.append(True) + K_f.append(True) + IC50_f.append(False) + Ki_f.append(False) + + elif 'Ki' in affinity_type: + Ki_f.append(True) + K_f.append(True) + IC50_f.append(False) + Kd_f.append(False) + except: + K_f.append(True) + Ki_f.append(True) + IC50_f.append(False) + Kd_f.append(False) + + self.IC50_flag = IC50_f + self.Kd_flag = Kd_f + self.Ki_flag = Ki_f + self.K_flag = K_f + + print(f'num of IC50: {sum(self.IC50_flag)}') + print(f'num of Kd: {sum(self.Kd_flag)}') + print(f'num of Ki: {sum(self.Ki_flag)}') + print(f'num of K: {sum(self.K_flag)}') + + def _load_node_feats_dim(self): + self.lig_node_dim = self.lig_graphs[0].ndata['h'].shape[1] + self.lig_edge_dim = self.lig_graphs[0].edata['e'].shape[1] + if self.add_chemical_bond_feats: + self.lig_edge_dim += self.lig_graphs[0].edata['bond_type'].shape[1] + + self.pro_node_dim = self.prot_graphs[0].ndata['h'].shape[1] + self.pro_edge_dim = self.prot_graphs[0].edata['e'].shape[1] + self.inter_edge_dim = 15 + + if self.use_mean_node_features: + self.lig_node_dim += 5 + self.pro_node_dim += 5 + + def _load(self): + if not os.path.exists(f'{self.processed_dir}/multi_graphs.pkl'): + self._process() + with open(f'{self.processed_dir}/multi_graphs.pkl','rb') as f: + self.Dataset = pickle.load(f) + + if self.config.train.pretrain_use_assay_description: + train_assay_d = {} + with open(f'{self.config.base_path}/{self.config.data.dataset_path}/total_assay_descriptor_{self.config.data.assay_des_type}.pkl','rb') as f: + train_assay_des = pickle.load(f) + for (assay_id, assay_des) in train_assay_des: + train_assay_d[assay_id] = torch.from_numpy(assay_des) + else: + train_assay_d = None + + self.lig_graphs = self.Dataset[0] + self.prot_graphs = self.Dataset[1] + self.inter_graphs = self.Dataset[2] + self.labels = torch.tensor(self.Dataset[3], dtype=torch.float) + self.assay_d = train_assay_d + + def _process(self): + if not os.path.exists(self.processed_dir): + os.makedirs(self.processed_dir) + names = commons.get_names_from_txt(self.complex_names_path) + if self.test_100: + names = names[:100] + self.names = names + if self.dataset_name == 'csar_test': + labels = commons.get_labels_from_names_csar(os.path.join(self.config.base_path, self.complex_labels_path), names) + else: + labels = commons.get_labels_from_names(os.path.join(self.config.base_path, self.complex_labels_path),names) + + if not os.path.exists(f'{self.processed_dir}/molecular_representations.pkl'): + molecular_representations = commons.pmap_multi(commons.read_molecules,zip(names,[self.dataset_path]*len(names)), + prot_graph_type=self.prot_graph_type,ligcut=self.ligcut,protcut=self.protcut, lig_type=self.lig_type, + LAS_mask=False, n_jobs=self.n_jobs,desc='read molecules') + with open(f'{self.processed_dir}/molecular_representations.pkl','wb') as f: + pickle.dump(molecular_representations,f) + else: + with open(f'{self.processed_dir}/molecular_representations.pkl','rb') as f: + molecular_representations = pickle.load(f) + + lig_coords, lig_features, lig_edges, lig_node_type, lig_rdkit_coords, \ + prot_coords, prot_features, prot_edges, prot_node_type,\ + sec_features, alpha_c_coords, c_coords, n_coords,\ + _, _ = map(list, zip(*molecular_representations)) + + + if self.prot_graph_type.startswith('atom'): + lig_graphs = commons.pmap_multi(commons.get_lig_graph, + zip(lig_coords, lig_features, lig_edges, lig_node_type), + cutoff=self.ligcut, + n_jobs=self.n_jobs, desc='Get ligand graphs') + prot_graphs = commons.pmap_multi(commons.get_prot_atom_graph, + zip(prot_coords, prot_features, prot_edges, prot_node_type), + cutoff=self.protcut, + n_jobs=self.n_jobs, desc='Get protein atom graphs') + else: + lig_graphs = commons.pmap_multi(commons.get_lig_graph_equibind, + zip(lig_coords, lig_features, lig_edges, lig_node_type), + max_neighbors=self.lig_max_neighbors, cutoff=self.ligcut, + n_jobs=self.n_jobs, desc='Get ligand graphs') + prot_graphs = commons.pmap_multi(commons.get_prot_alpha_c_graph_equibind, + zip(prot_coords, prot_features, prot_node_type, sec_features, alpha_c_coords, c_coords, n_coords), + n_jobs=self.n_jobs, cutoff=self.protcut, max_neighbor=self.prot_max_neighbors, + desc='Get protein alpha carbon graphs') + + inter_graphs = commons.pmap_multi(commons.get_interact_graph_knn_v2, zip(lig_coords, prot_coords), + n_jobs=self.n_jobs, cutoff=self.intercut, + max_neighbor=self.inter_max_neighbors,min_neighbor=self.inter_min_neighbors, + desc='Get interaction graphs') + + processed_data = (lig_graphs, prot_graphs, inter_graphs, labels) + with open(f'{self.processed_dir}/multi_graphs.pkl','wb') as f: + pickle.dump(processed_data,f) diff --git a/UltraFlow/dataset/screening.py b/UltraFlow/dataset/screening.py new file mode 100644 index 0000000000000000000000000000000000000000..a63373136dcef00c6b25d20fcf9e768dd866331c --- /dev/null +++ b/UltraFlow/dataset/screening.py @@ -0,0 +1,224 @@ +import os +from copy import deepcopy +import torch +import pickle +from UltraFlow import commons + +class csaf_screening(): + def __init__(self, complex_names_path, dataset_name, labels_path, config): + self.config = config + self.task_target = config.target + self.complex_names_path = os.path.join(config.base_path, complex_names_path) + self.complex_labels_path = labels_path + self.dataset_name = dataset_name + self.prot_graph_type = config.data.prot_graph_type + self.ligcut = config.data.ligcut + self.protcut = config.data.protcut + self.intercut = config.data.intercut + self.chaincut = config.data.chaincut + self.lig_max_neighbors = config.data.lig_max_neighbors + self.prot_max_neighbors = config.data.prot_max_neighbors + self.inter_min_neighbors = config.data.inter_min_neighbors + self.inter_max_neighbors = config.data.inter_max_neighbors + + self.lig_type = config.data.lig_type + + self.ranking_loss = config.train.ranking_loss + + self.test_100 = config.data.test_100 + self.multi_task = config.train.multi_task + + self.device = config.train.device + self.n_jobs = config.data.n_jobs + self.dataset_path = f'{config.base_path}/{config.data.dataset_path}/{dataset_name}' + self.processed_dir = f'{config.base_path}/{config.data.dataset_path}/processed/' \ + f'{os.path.basename(complex_names_path)}' \ + f'_{self.lig_type}_{self.task_target}_gtype{self.prot_graph_type}' \ + f'_lcut{self.ligcut}_pcut{self.protcut}_icut{self.intercut}' \ + f'_lgmn{self.lig_max_neighbors}_pgmn{self.prot_max_neighbors}' \ + f'_igmn{self.inter_min_neighbors}_igmn{self.inter_max_neighbors}' \ + f'_test2{self.test_100}' + + + self.use_mean_node_features = config.data.use_mean_node_features + self.add_chemical_bond_feats = config.data.add_chemical_bond_feats + if config.data.add_chemical_bond_feats: + self.processed_dir += '_bf' + self._load() + self._load_node_feats_dim() + self._load_affinity_type() + + def __len__(self): + return len(self.Dataset[0]) + + def __getitem__(self, item): + lig_graph = deepcopy(self.lig_graphs[item]) + prot_graph = deepcopy(self.prot_graphs[item]) + inter_graph = deepcopy(self.inter_graphs[item]) + label = deepcopy(self.labels[item]) + + if self.add_chemical_bond_feats: + lig_graph.edata['e'] = torch.cat([lig_graph.edata['e'], lig_graph.edata['bond_type']], dim=-1) + + if self.use_mean_node_features: + lig_graph.ndata['h'] = torch.cat([lig_graph.ndata['h'], lig_graph.ndata['mu_r_norm']], dim=-1) + prot_graph.ndata['h'] = torch.cat([prot_graph.ndata['h'],prot_graph.ndata['mu_r_norm']], dim=-1) + + fintune_assay_id = -1 + + if self.assay_d is not None: + assay_des = deepcopy(self.assay_d[fintune_assay_id]) + else: + assay_des = torch.zeros(0) + + # assay_des = deepcopy(self.assay_d[fintune_assay_id]) + + IC50_f = deepcopy(self.IC50_flag[item]) + Kd_f = deepcopy(self.Kd_flag[item]) + Ki_f = deepcopy(self.Ki_flag[item]) + K_f = deepcopy(self.K_flag[item]) + + if not self.multi_task: + return lig_graph, prot_graph, inter_graph, label, item, assay_des.unsqueeze(dim=0) + elif self.multi_task == 'IC50KdKi': + return lig_graph, prot_graph, inter_graph, label, item, assay_des.unsqueeze(dim=0), IC50_f, Kd_f, Ki_f + elif self.multi_task == 'IC50K': + return lig_graph, prot_graph, inter_graph, label, item, assay_des.unsqueeze(dim=0), IC50_f, K_f + + def _load_affinity_type(self): + names = commons.get_names_from_txt(self.complex_names_path) + with open(os.path.join(self.config.base_path, self.complex_labels_path), 'rb') as f: + lines = f.read().decode().strip().split('\n')[6:] + res = {} + for line in lines: + temp = line.split() + name, score = temp[0], float(temp[3]) + affinity_type = temp[4] + res[name] = (score, affinity_type) + IC50_f, Kd_f, Ki_f, K_f = [], [], [], [] + for name in names: + try: + score, affinity_type = res[name] + if 'IC50' in affinity_type: + IC50_f.append(True) + Kd_f.append(False) + Ki_f.append(False) + K_f.append(False) + + elif 'Kd' in affinity_type: + Kd_f.append(True) + K_f.append(True) + IC50_f.append(False) + Ki_f.append(False) + + elif 'Ki' in affinity_type: + Ki_f.append(True) + K_f.append(True) + IC50_f.append(False) + Kd_f.append(False) + except: + K_f.append(True) + Ki_f.append(True) + IC50_f.append(False) + Kd_f.append(False) + + self.IC50_flag = IC50_f + self.Kd_flag = Kd_f + self.Ki_flag = Ki_f + self.K_flag = K_f + + print(f'num of IC50: {sum(self.IC50_flag)}') + print(f'num of Kd: {sum(self.Kd_flag)}') + print(f'num of Ki: {sum(self.Ki_flag)}') + print(f'num of K: {sum(self.K_flag)}') + + def _load_node_feats_dim(self): + self.lig_node_dim = self.lig_graphs[0].ndata['h'].shape[1] + self.lig_edge_dim = self.lig_graphs[0].edata['e'].shape[1] + if self.add_chemical_bond_feats: + self.lig_edge_dim += self.lig_graphs[0].edata['bond_type'].shape[1] + + self.pro_node_dim = self.prot_graphs[0].ndata['h'].shape[1] + self.pro_edge_dim = self.prot_graphs[0].edata['e'].shape[1] + self.inter_edge_dim = 15 + + if self.use_mean_node_features: + self.lig_node_dim += 5 + self.pro_node_dim += 5 + + def _load(self): + if not os.path.exists(f'{self.processed_dir}/multi_graphs.pkl'): + self._process() + with open(f'{self.processed_dir}/multi_graphs.pkl','rb') as f: + self.Dataset = pickle.load(f) + + if self.config.train.pretrain_use_assay_description: + train_assay_d = {} + with open(f'{self.config.base_path}/{self.config.data.dataset_path}/total_assay_descriptor_{self.config.data.assay_des_type}.pkl','rb') as f: + train_assay_des = pickle.load(f) + for (assay_id, assay_des) in train_assay_des: + train_assay_d[assay_id] = torch.from_numpy(assay_des) + else: + train_assay_d = None + + self.lig_graphs = self.Dataset[0] + self.prot_graphs = self.Dataset[1] + self.inter_graphs = self.Dataset[2] + self.labels = torch.tensor(self.Dataset[3], dtype=torch.float) + self.assay_d = train_assay_d + + def _process(self): + if not os.path.exists(self.processed_dir): + os.makedirs(self.processed_dir) + names = commons.get_names_from_txt(self.complex_names_path) + if self.test_100: + names = names[:100] + self.names = names + if self.dataset_name == 'csar_test': + labels = commons.get_labels_from_names_csar(os.path.join(self.config.base_path, self.complex_labels_path), names) + else: + labels = commons.get_labels_from_names(os.path.join(self.config.base_path, self.complex_labels_path),names) + + if not os.path.exists(f'{self.processed_dir}/molecular_representations.pkl'): + molecular_representations = commons.pmap_multi(commons.read_molecules,zip(names,[self.dataset_path]*len(names)), + prot_graph_type=self.prot_graph_type,ligcut=self.ligcut,protcut=self.protcut, lig_type=self.lig_type, + LAS_mask=False, n_jobs=self.n_jobs,desc='read molecules') + with open(f'{self.processed_dir}/molecular_representations.pkl','wb') as f: + pickle.dump(molecular_representations,f) + else: + with open(f'{self.processed_dir}/molecular_representations.pkl','rb') as f: + molecular_representations = pickle.load(f) + + lig_coords, lig_features, lig_edges, lig_node_type, lig_rdkit_coords, \ + prot_coords, prot_features, prot_edges, prot_node_type,\ + sec_features, alpha_c_coords, c_coords, n_coords,\ + _, _ = map(list, zip(*molecular_representations)) + + + if self.prot_graph_type.startswith('atom'): + lig_graphs = commons.pmap_multi(commons.get_lig_graph, + zip(lig_coords, lig_features, lig_edges, lig_node_type), + cutoff=self.ligcut, + n_jobs=self.n_jobs, desc='Get ligand graphs') + prot_graphs = commons.pmap_multi(commons.get_prot_atom_graph, + zip(prot_coords, prot_features, prot_edges, prot_node_type), + cutoff=self.protcut, + n_jobs=self.n_jobs, desc='Get protein atom graphs') + else: + lig_graphs = commons.pmap_multi(commons.get_lig_graph_equibind, + zip(lig_coords, lig_features, lig_edges, lig_node_type), + max_neighbors=self.lig_max_neighbors, cutoff=self.ligcut, + n_jobs=self.n_jobs, desc='Get ligand graphs') + prot_graphs = commons.pmap_multi(commons.get_prot_alpha_c_graph_equibind, + zip(prot_coords, prot_features, prot_node_type, sec_features, alpha_c_coords, c_coords, n_coords), + n_jobs=self.n_jobs, cutoff=self.protcut, max_neighbor=self.prot_max_neighbors, + desc='Get protein alpha carbon graphs') + + inter_graphs = commons.pmap_multi(commons.get_interact_graph_knn_v2, zip(lig_coords, prot_coords), + n_jobs=self.n_jobs, cutoff=self.intercut, + max_neighbor=self.inter_max_neighbors,min_neighbor=self.inter_min_neighbors, + desc='Get interaction graphs') + + processed_data = (lig_graphs, prot_graphs, inter_graphs, labels) + with open(f'{self.processed_dir}/multi_graphs.pkl','wb') as f: + pickle.dump(processed_data,f) diff --git a/UltraFlow/dataset/utils.py b/UltraFlow/dataset/utils.py new file mode 100644 index 0000000000000000000000000000000000000000..bfe5bf0f88e572231096a05d780b8101e9d2a772 --- /dev/null +++ b/UltraFlow/dataset/utils.py @@ -0,0 +1,650 @@ +from rdkit import Chem +from rdkit.Chem import GetMolFrags, AllChem +from collections import Counter +import numpy as np +import pandas as pd +from math import log +from tqdm import tqdm +import random +import os +from UltraFlow import commons, layers +import pickle +import dgl +import torch +from .chembl import ChEMBL_Dock_PointWise, ChEMBL_Dock_PairWise, ChEMBL_Dock_Valid, ChEMBL_Dock_PointWise_v2, ChEMBL_Dock_PairWise_v2, ChEMBL_Dock_Valid_v2 +from collections import defaultdict +import torch.distributed as dist + +def check_smiles_valid(smi): + m = Chem.MolFromSmiles(smi, sanitize=False) + mw = Chem.RWMol(m) + frags = GetMolFrags(mw, asMols=True) + frag_size = [len(frag.GetAtoms()) for frag in frags] + if len(frag_size) == 1 and frag_size[0] > 5: + return True + + return False + +def split_pretrain_assay(df_, assay_limit=50, assay_num=100): + assay_have_more_than_1_data = [] + c = Counter(df_.ASSAY_ID) + for k in c.keys(): + if c[k] > 1: + assay_have_more_than_1_data.append(k) + random.shuffle(assay_have_more_than_1_data) + + valid_assay, valid_assay_data_num = [], [] + for a in assay_have_more_than_1_data: + if c[a] <= assay_limit: + valid_assay.append(a) + valid_assay_data_num.append(c[a]) + if len(valid_assay) >= assay_num: + break + print(sum(valid_assay_data_num)) + print(sum([n * n for n in valid_assay_data_num])) + train_assay = list(set(assay_have_more_than_1_data) - set(valid_assay)) + + return train_assay, valid_assay + +def process_chembl(config): + task_target = config.target + dataset_name = config.data.dataset_name + prot_graph_type = config.data.prot_graph_type + ligcut = config.data.ligcut + protcut = config.data.protcut + intercut = config.data.intercut + chaincut = config.data.chaincut + lig_max_neighbors = config.data.lig_max_neighbors + prot_max_neighbors = config.data.prot_max_neighbors + inter_min_neighbors = config.data.inter_min_neighbors + inter_max_neighbors = config.data.inter_max_neighbors + lig_type = config.data.lig_type + n_jobs = config.data.n_jobs + affinity_relation = config.data.affinity_relation + top_N = config.data.top_N + test_2 = config.data.test_2 + + affinity_type = '' + affinity_type_num = 0 + affinity_type_list = [] + if config.data.use_ic50: + affinity_type += 'IC50' + affinity_type_num += 1 + affinity_type_list.append('IC50') + if config.data.use_ki: + affinity_type += 'Ki' + affinity_type_num += 1 + affinity_type_list.append('Ki') + if config.data.use_kd: + affinity_type += 'Kd' + affinity_type_num += 1 + affinity_type_list.append('Kd') + + # affinity_type = config.data.affinity_type + + processed_dir = f'{config.base_path}/{config.data.dataset_path}/processed/' \ + f'{dataset_name}_{affinity_type}_{affinity_relation}' \ + f'_{lig_type}_{task_target}_gtype{prot_graph_type}' \ + f'_lcut{ligcut}_pcut{protcut}_icut{intercut}' \ + f'_lgmn{lig_max_neighbors}_pgmn{prot_max_neighbors}' \ + f'_igmn{inter_min_neighbors}_igmn{inter_max_neighbors}' + + if top_N > 1: + processed_dir += f'_top_{top_N}' + + if test_2: + processed_dir += '_test2' + + + if not os.path.exists(processed_dir): + os.makedirs(processed_dir) + + dataset_path = f'{config.base_path}/{config.data.dataset_path}/{config.data.dataset_name}' + + if affinity_relation == 'all': + affinity_relation_list = ['=', '>'] + else: + affinity_relation_list = [affinity_relation] + + if not os.path.exists(f'{processed_dir}/multi_graphs.pkl'): + uniprot_names = os.listdir(dataset_path) + if test_2: + uniprot_names = uniprot_names[:5] + ['P13922'] + + if not os.path.exists(f'{processed_dir}/ligand_representations.pkl'): + valid_ligand_flag_list = [] + uniprot_df_list = [] + for name in tqdm(uniprot_names, desc='get ligand to be processed'): + uniprot_valid_ligand_flag = [] + uniprot_df = pd.read_csv(os.path.join(dataset_path, name, f'{name}_filter.csv')) + uniprot_smina_ligands = os.listdir(os.path.join(dataset_path, name, 'ligand_smina_poses')) + # uniprot_valid_index = [int(f.split('_')[0]) for f in uniprot_smina_ligands if f.endswith('_1.sdf')] + uniprot_valid_index = [int(f.split('.')[0]) for f in uniprot_smina_ligands if f.endswith('.mol2')] + for index, (at, ar, a, sm) in enumerate(zip(uniprot_df['STANDARD_TYPE'].values, + uniprot_df['STANDARD_RELATION'].values, + uniprot_df['STANDARD_VALUE (nM)'].values, + uniprot_df['SMILES'].values)): + if (at in affinity_type_list) and (ar in affinity_relation_list) and (float(a) > 0.0) \ + and (index in uniprot_valid_index) and check_smiles_valid(sm): + uniprot_valid_ligand_flag.append(True) + else: + uniprot_valid_ligand_flag.append(False) + + valid_ligand_flag_list.append(uniprot_valid_ligand_flag) + uniprot_df_select = uniprot_df[uniprot_valid_ligand_flag] + uniprot_df_select.to_csv( + os.path.join(dataset_path, name, f'{name}_filter_{affinity_type}_{affinity_relation}.csv')) + uniprot_df_list.append(uniprot_df_select) + + df_info = pd.concat(uniprot_df_list) + df_info.to_csv( + f'{processed_dir}/smina_filter_{affinity_type}_{affinity_relation}.csv') + + if top_N > 1: + ligand_representations = commons.pmap_multi(commons.read_ligands_chembl_smina_multi_pose, + zip(uniprot_names, valid_ligand_flag_list), dataset_path=dataset_path, + ligcut=ligcut, lig_type=lig_type, top_N=top_N, + n_jobs=n_jobs, desc='read multi-pose ligands') + + else: + ligand_representations = commons.pmap_multi(commons.read_ligands_chembl_smina, + zip(uniprot_names, valid_ligand_flag_list), dataset_path=dataset_path, + ligcut=ligcut, lig_type=lig_type, + n_jobs=n_jobs, desc='read ligands') + + with open(f'{processed_dir}/ligand_representations.pkl','wb') as f: + pickle.dump(ligand_representations,f) + else: + with open(f'{processed_dir}/ligand_representations.pkl','rb') as f: + ligand_representations = pickle.load(f) + df_info = pd.read_csv(f'{processed_dir}/smina_filter_{affinity_type}_{affinity_relation}.csv') + + if not os.path.exists(f'{processed_dir}/protein_representations.pkl'): + protein_representations = commons.pmap_multi(commons.read_proteins, + zip(uniprot_names), dataset_path=dataset_path, + protcut=protcut, prot_graph_type=prot_graph_type, + n_jobs=n_jobs, desc='read proteins') + + with open(f'{processed_dir}/protein_representations.pkl','wb') as f: + pickle.dump(protein_representations,f) + else: + with open(f'{processed_dir}/protein_representations.pkl','rb') as f: + protein_representations = pickle.load(f) + + valid_lig_coords_list, valid_lig_features_list,\ + valid_lig_edges_list, valid_lig_node_type_list, valid_index_list = map(list, zip(*ligand_representations)) + lig_coords, lig_features, lig_edges, lig_node_type = [], [], [], [] + for valid_lig_coords, valid_lig_features, valid_lig_edges, valid_lig_node_type in zip( + valid_lig_coords_list, valid_lig_features_list, valid_lig_edges_list, valid_lig_node_type_list): + lig_coords.extend(valid_lig_coords) + lig_features.extend(valid_lig_features) + lig_edges.extend(valid_lig_edges) + lig_node_type.extend(valid_lig_node_type) + + prot_coords, prot_features, prot_edges, prot_node_type, \ + sec_features, alpha_c_coords, c_coords, n_coords = map(list, zip(*protein_representations)) + + if top_N > 1: + lig_graphs = commons.pmap_multi(commons.get_lig_multi_pose_graph_equibind, + zip(lig_coords, lig_features, lig_node_type), + max_neighbors=lig_max_neighbors, cutoff=ligcut, + n_jobs=n_jobs, desc='Get multi-pose ligand graphs') + else: + lig_graphs = commons.pmap_multi(commons.get_lig_graph_equibind, + zip(lig_coords, lig_features, lig_node_type), + max_neighbors=lig_max_neighbors, cutoff=ligcut, + n_jobs=n_jobs, desc='Get ligand graphs') + + prot_graphs = commons.pmap_multi(commons.get_prot_alpha_c_graph_equibind, + zip(prot_coords, prot_features, prot_node_type, sec_features, alpha_c_coords, c_coords, n_coords), + n_jobs=n_jobs, cutoff=protcut, max_neighbor=prot_max_neighbors, + desc='Get protein alpha carbon graphs') + + prot_coords_list, graph_prot_index = [], [] + index = 0 + for prot_coord, valid_index in zip(prot_coords, valid_index_list): + prot_coords_list.extend([prot_coord] * len(valid_index)) + graph_prot_index.extend([index] * len(valid_index)) + index += 1 + + if top_N > 1: + inter_graphs = commons.pmap_multi(commons.get_interact_multi_pose_graph_knn, + zip(lig_coords, prot_coords_list), + n_jobs=n_jobs, cutoff=intercut, + max_neighbor=inter_max_neighbors, min_neighbor=inter_min_neighbors, + desc='Get multi-pose interaction graphs') + else: + inter_graphs = commons.pmap_multi(commons.get_interact_graph_knn, zip(lig_coords, prot_coords_list), + n_jobs=n_jobs, cutoff=intercut, + max_neighbor=inter_max_neighbors,min_neighbor=inter_min_neighbors, + desc='Get interaction graphs') + + processed_data = (lig_graphs, prot_graphs, inter_graphs, df_info, graph_prot_index) + with open(f'{processed_dir}/multi_graphs.pkl','wb') as f: + pickle.dump(processed_data,f) + + return processed_dir + +def process_chembl_v2(config): + # do not prepare graph + task_target = config.target + dataset_name = config.data.dataset_name + prot_graph_type = config.data.prot_graph_type + ligcut = config.data.ligcut + protcut = config.data.protcut + intercut = config.data.intercut + chaincut = config.data.chaincut + lig_max_neighbors = config.data.lig_max_neighbors + prot_max_neighbors = config.data.prot_max_neighbors + inter_min_neighbors = config.data.inter_min_neighbors + inter_max_neighbors = config.data.inter_max_neighbors + lig_type = config.data.lig_type + n_jobs = config.data.n_jobs + affinity_relation = config.data.affinity_relation + top_N = config.data.top_N + test_2 = config.data.test_2 + add_chemical_bond_feats = config.data.add_chemical_bond_feats + docking_type = config.data.docking_type + + affinity_type = '' + affinity_type_num = 0 + affinity_type_list = [] + if config.data.use_ic50: + affinity_type += 'IC50' + affinity_type_num += 1 + affinity_type_list.append('IC50') + if config.data.use_ki: + affinity_type += 'Ki' + affinity_type_num += 1 + affinity_type_list.append('Ki') + if config.data.use_kd: + affinity_type += 'Kd' + affinity_type_num += 1 + affinity_type_list.append('Kd') + + # affinity_type = config.data.affinity_type + + processed_dir = f'{config.base_path}/{config.data.dataset_path}/processed/' \ + f'{dataset_name}_{affinity_type}_{affinity_relation}' \ + f'_{lig_type}_{task_target}_gtype{prot_graph_type}' \ + f'_lcut{ligcut}_pcut{protcut}_icut{intercut}' \ + f'_lgmn{lig_max_neighbors}_pgmn{prot_max_neighbors}' \ + f'_igmn{inter_min_neighbors}_igmn{inter_max_neighbors}' + + if top_N > 1: + processed_dir += f'_top_{top_N}' + + if add_chemical_bond_feats: + processed_dir += '_bf' + + if docking_type == 'blind': + processed_dir +='_bl' + elif docking_type == 'all': + processed_dir +='_all' + assert top_N == 9 + + if test_2: + processed_dir += '_test2' + + if not os.path.exists(processed_dir): + os.makedirs(processed_dir) + + dataset_path = f'{config.base_path}/{config.data.dataset_path}/{config.data.dataset_name}' + + if affinity_relation == 'all': + affinity_relation_list = ['=', '>'] + else: + affinity_relation_list = [affinity_relation] + + if not os.path.exists(f'{processed_dir}/simplied_processed_data.pkl'): + uniprot_names = os.listdir(dataset_path) + if test_2: + uniprot_names = uniprot_names[:5] + ['P13922'] + + if not os.path.exists(f'{processed_dir}/ligand_representations.pkl'): + valid_ligand_flag_list = [] + uniprot_df_list = [] + for name in tqdm(uniprot_names, desc='get ligand to be processed'): + uniprot_valid_ligand_flag = [] + uniprot_df = pd.read_csv(os.path.join(dataset_path, name, f'{name}_filter.csv')) + uniprot_smina_ligands = os.listdir(os.path.join(dataset_path, name, 'ligand_smina_poses')) + uniprot_valid_index = [int(f.split('_')[0]) for f in uniprot_smina_ligands if f.endswith('_1.sdf')] + for index, (at, ar, a, sm) in enumerate(zip(uniprot_df['STANDARD_TYPE'].values, + uniprot_df['STANDARD_RELATION'].values, + uniprot_df['STANDARD_VALUE (nM)'].values, + uniprot_df['SMILES'].values)): + if (at in affinity_type_list) and (ar in affinity_relation_list) and (float(a) > 0.0) \ + and (index in uniprot_valid_index) and check_smiles_valid(sm): + uniprot_valid_ligand_flag.append(True) + else: + uniprot_valid_ligand_flag.append(False) + + valid_ligand_flag_list.append(uniprot_valid_ligand_flag) + uniprot_df_select = uniprot_df[uniprot_valid_ligand_flag] + uniprot_df_select.to_csv( + os.path.join(dataset_path, name, f'{name}_filter_{affinity_type}_{affinity_relation}.csv')) + uniprot_df_list.append(uniprot_df_select) + + df_info = pd.concat(uniprot_df_list) + df_info.to_csv( + f'{processed_dir}/smina_filter_{affinity_type}_{affinity_relation}.csv') + + if top_N > 1: + ligand_representations = commons.pmap_multi(commons.read_ligands_chembl_smina_multi_pose, + zip(uniprot_names, valid_ligand_flag_list), dataset_path=dataset_path, + ligcut=ligcut, lig_type=lig_type, top_N=top_N, docking_type=docking_type, + n_jobs=n_jobs, desc='read multi-pose ligands') + + else: + ligand_representations = commons.pmap_multi(commons.read_ligands_chembl_smina, + zip(uniprot_names, valid_ligand_flag_list), dataset_path=dataset_path, + ligcut=ligcut, lig_type=lig_type, docking_type=docking_type, + n_jobs=n_jobs, desc='read ligands') + + + with open(f'{processed_dir}/ligand_representations.pkl','wb') as f: + pickle.dump(ligand_representations,f) + else: + with open(f'{processed_dir}/ligand_representations.pkl','rb') as f: + ligand_representations = pickle.load(f) + df_info = pd.read_csv(f'{processed_dir}/smina_filter_{affinity_type}_{affinity_relation}.csv') + + if not os.path.exists(f'{processed_dir}/protein_representations.pkl'): + protein_representations = commons.pmap_multi(commons.read_proteins, + zip(uniprot_names), dataset_path=dataset_path, + protcut=protcut, prot_graph_type=prot_graph_type, + n_jobs=n_jobs, desc='read proteins') + + with open(f'{processed_dir}/protein_representations.pkl','wb') as f: + pickle.dump(protein_representations,f) + else: + with open(f'{processed_dir}/protein_representations.pkl','rb') as f: + protein_representations = pickle.load(f) + + valid_lig_coords_list, valid_lig_features_list,\ + valid_lig_edges_list, valid_lig_node_type_list, valid_index_list = map(list, zip(*ligand_representations)) + + prot_coords, prot_features, prot_edges, prot_node_type, \ + sec_features, alpha_c_coords, c_coords, n_coords = map(list, zip(*protein_representations)) + + prot_graphs = commons.pmap_multi(commons.get_prot_alpha_c_graph_equibind, + zip(prot_coords, prot_features, prot_node_type, sec_features, alpha_c_coords, c_coords, n_coords), + n_jobs=n_jobs, cutoff=protcut, max_neighbor=prot_max_neighbors, + desc='Get protein alpha carbon graphs') + + graph_prot_index = [] + index = 0 + for valid_index in valid_index_list: + graph_prot_index.extend([index] * len(valid_index)) + index += 1 + + processed_data = (prot_graphs, prot_coords, df_info, graph_prot_index) + with open(f'{processed_dir}/simplied_processed_data.pkl','wb') as f: + pickle.dump(processed_data,f) + + df_info = pd.read_csv(f'{processed_dir}/smina_filter_{affinity_type}_{affinity_relation}.csv') + + return processed_dir, df_info + +def load_assay_des(config): + if not config.train.pretrain_use_assay_description: + return None + + assay_des_type = config.data.assay_des_type + train_assay_d = {} + if assay_des_type is not None: + with open(f'{config.base_path}/{config.data.dataset_path}/total_assay_descriptor_{assay_des_type}.pkl','rb') as f: + train_assay_des = pickle.load(f) + + for (assay_id, assay_des) in train_assay_des: + train_assay_d[assay_id] = torch.from_numpy(assay_des) + + return train_assay_d + +def split_assays(df_info, processed_dir): + if not os.path.exists(f'{processed_dir}/chembl_smina_asrp_valid'): + train_assay, valid_assay = split_pretrain_assay(df_info) + with open(f'{processed_dir}/chembl_smina_asrp_train', 'w') as f: + f.write('\n'.join([str(a) for a in train_assay])) + with open(f'{processed_dir}/chembl_smina_asrp_valid', 'w') as f: + f.write('\n'.join([str(a) for a in valid_assay])) + else: + with open(f'{processed_dir}/chembl_smina_asrp_train', 'r') as f: + train_assay = [int(a) for a in f.read().strip().split('\n')] + with open(f'{processed_dir}/chembl_smina_asrp_valid', 'r') as f: + valid_assay = [int(a) for a in f.read().strip().split('\n')] + + return train_assay, valid_assay + +def SelectData(lig_graphs, prot_graphs, inter_graphs, graph_prot_index, df_total, assay_select): + index_flag = df_total['ASSAY_ID'].isin(assay_select) + df_select = df_total[index_flag] + + lig_graphs_select, inter_graphs_select, graph_prot_index_select = [], [], [] + for index, flag in enumerate(index_flag): + if flag: + lig_graphs_select.append(lig_graphs[index]) + inter_graphs_select.append(inter_graphs[index]) + graph_prot_index_select.append(graph_prot_index[index]) + + return lig_graphs_select, prot_graphs, inter_graphs_select, graph_prot_index_select, df_select + +def SelectData_v2(ligand_representations, graph_prot_index, df_total, poses_affinities, assay_select): + index_flag_old = df_total['ASSAY_ID'].isin(assay_select) + print(f'data number of assay valid : {sum(index_flag_old)}') + index_flag = (df_total['ASSAY_ID'].isin(assay_select)) & (df_total['in_pdbbind_core'] == False) + print(f'data number of assay and unseen valid : {sum(index_flag)}') + df_select = df_total[index_flag] + + lig_coords_list, lig_features_list, \ + lig_edges_list, lig_node_type_list, index_list = map(list, zip(*ligand_representations)) + lig_coords, lig_features, lig_edges, lig_node_type = [], [], [], [] + + for valid_lig_coords, valid_lig_features, valid_lig_edges, valid_lig_node_type in zip( + lig_coords_list, lig_features_list, lig_edges_list, lig_node_type_list): + lig_coords.extend(valid_lig_coords) + lig_features.extend(valid_lig_features) + lig_edges.extend(valid_lig_edges) + lig_node_type.extend(valid_lig_node_type) + + print(f'num of total dataset: {len(lig_coords)}') + + ligand_representations_select, graph_prot_index_select, poses_affinities_select = [], [], [] + for index, flag in enumerate(index_flag): + if flag: + ligand_representations_select.append((lig_coords[index], lig_features[index], lig_edges[index], lig_node_type[index])) + graph_prot_index_select.append(graph_prot_index[index]) + poses_affinities_select.append(poses_affinities[index]) + + return ligand_representations_select, graph_prot_index_select, df_select, poses_affinities_select + +def load_ChEMBL_Dock(config): + # filter dataset and generate graphs + processed_dir = process_chembl(config) + + # load assay descriptor embedding + train_assay_d = load_assay_des(config) + + # load generated graphs + with open(f'{processed_dir}/multi_graphs.pkl', 'rb') as f: + Dataset = pickle.load(f) + lig_graphs, prot_graphs, inter_graphs, df_info, graph_prot_index = Dataset + + # split assays + train_assay, valid_assay = split_assays(df_info, processed_dir) + + # get dataset + lig_graphs_valid, prot_graphs_valid, inter_graphs_valid, graph_prot_index_valid, df_valid = \ + SelectData(lig_graphs, prot_graphs, inter_graphs, graph_prot_index, df_info, valid_assay) + + valid_data = ChEMBL_Dock_Valid(lig_graphs_valid, prot_graphs_valid, inter_graphs_valid, graph_prot_index_valid, + df_valid, valid_assay, config.data.test_2, config.data.assay_des_type, train_assay_d, + config.train.multi_task) + + lig_graphs_train, prot_graphs_train, inter_graphs_train, graph_prot_index_train, df_train = \ + SelectData(lig_graphs, prot_graphs, inter_graphs, graph_prot_index, df_info, train_assay) + + if config.train.pretrain_sampling_method == 'pairwise_v1': + train_data = ChEMBL_Dock_PairWise(lig_graphs_train, prot_graphs_train, inter_graphs_train, + graph_prot_index_train, df_train, train_assay, config.data.test_2, + config.data.assay_des_type, train_assay_d, config.train.multi_task) + + elif config.train.pretrain_sampling_method == 'pointwise': + train_data = ChEMBL_Dock_PointWise(lig_graphs_train, prot_graphs_train, inter_graphs_train, + graph_prot_index_train, df_train, train_assay, config.data.test_2, + config.data.assay_des_type, train_assay_d, config.train.multi_task) + + return train_data, valid_data + +def load_ChEMBL_Dock_v2(config): + # do not prepare graph in advance + # filter dataset and generate graphs + processed_dir, df_info = process_chembl_v2(config) + + # load assay descriptor embedding + train_assay_d = load_assay_des(config) + + # load representations + with open(f'{processed_dir}/ligand_representations.pkl', 'rb') as f: + ligand_representations = pickle.load(f) + + with open(f'{processed_dir}/simplied_processed_data.pkl', 'rb') as f: + prot_graphs, prot_coords, _, graph_prot_index = pickle.load(f) + + if config.data.top_N > 1 and config.data.poses_select_rules not in ['random', None]: + with open(f'{processed_dir}/poses_pred_affinities_pretrain.pkl', 'rb') as f: + poses_affinities = pickle.load(f) + else: + poses_affinities = [None] * len(df_info) + + # split assays + train_assay, valid_assay = split_assays(df_info, processed_dir) + + # get dataset + # ligand_representations_valid, graph_prot_index_valid, df_valid = \ + # SelectData_v2(ligand_representations, graph_prot_index, df_info, valid_assay) + + # valid_data = ChEMBL_Dock_Valid_v2(ligand_representations_valid, prot_graphs, prot_coords, graph_prot_index_valid, + # df_valid, valid_assay, config.data.test_2, config.data.assay_des_type, train_assay_d, + # config.train.multi_task, config.data.add_chemical_bond_feats) + + ligand_representations_train, graph_prot_index_train, df_train, poses_affinities_train = \ + SelectData_v2(ligand_representations, graph_prot_index, df_info, poses_affinities, train_assay) + + if config.train.pretrain_sampling_method == 'pairwise_v1': + train_data = ChEMBL_Dock_PairWise_v2(ligand_representations_train, prot_graphs, prot_coords, + graph_prot_index_train, df_train, train_assay, config.data.test_2, + config.data.assay_des_type, train_assay_d, config.train.multi_task, + config.data.ligcut, config.data.protcut, config.data.intercut, + config.data.lig_max_neighbors, config.data.prot_max_neighbors, + config.data.inter_min_neighbors, config.data.inter_max_neighbors, + config.data.add_chemical_bond_feats, config.data.use_mean_node_features, + poses_affinities_train, config.data.confidence_threshold) + + # elif config.train.pretrain_sampling_method == 'pointwise': + # train_data = ChEMBL_Dock_PointWise_v2(ligand_representations_train, prot_graphs, prot_coords, + # graph_prot_index_train, df_train, train_assay, config.data.test_2, + # config.data.assay_des_type, train_assay_d, config.train.multi_task, + # config.data.ligcut, config.data.protcut, config.data.intercut, + # config.data.lig_max_neighbors, config.data.prot_max_neighbors, + # config.data.inter_min_neighbors, config.data.inter_max_neighbors, + # config.data.add_chemical_bond_feats, config.data.use_mean_node_features) + + return train_data, None + + +def ddp_dataset_partite(lig_graphs, prot_graphs, inter_graphs, graph_prot_index, df_total, ddp_world_size, processed_dir): + + total_index = list(range(len(lig_graphs))) + average_num = len(total_index) // ddp_world_size + + for rank in range(ddp_world_size): + if not os.path.exists(f'{processed_dir}/multi_graphs_partition_{rank}.pkl'): + partition_data_index = total_index[rank * average_num: (rank + 1) * average_num] + df_index_flag = [False] * len(total_index) + lig_graphs_select, prot_graphs_select, inter_graphs_select, graph_prot_index_select = [], [], [], [] + for idx in partition_data_index: + lig_graphs_select.append(lig_graphs[idx]) + inter_graphs_select.append(inter_graphs[idx]) + graph_prot_index_select.append(graph_prot_index[idx]) + df_index_flag[idx] = True + + df_partition = df_total[df_index_flag] + + data_partition = (lig_graphs_select, prot_graphs, inter_graphs_select, df_partition, graph_prot_index_select) + + with open(f'{processed_dir}/multi_graphs_partition_{rank}.pkl','wb') as f: + pickle.dump(data_partition, f) + +def check_partition_finish(ddp_world_size, processed_dir): + for rank in range(ddp_world_size): + if not os.path.exists(f'{processed_dir}/multi_graphs_partition_{rank}.pkl'): + return False + + return True + +def load_memoryefficient_ChEMBL_Dock(config): + # filter dataset and generate graphs + processed_dir = process_chembl(config) + + # load assay descriptor embedding + train_assay_d = load_assay_des(config) + + # data partition + if dist.get_rank() == 0 and not check_partition_finish(dist.get_world_size(), processed_dir): + # load full data + with open(f'{processed_dir}/multi_graphs.pkl', 'rb') as f: + Full_Dataset = pickle.load(f) + lig_graphs, prot_graphs, inter_graphs, df_info, graph_prot_index = Full_Dataset + + # split train/valid set + train_assay, valid_assay = split_assays(df_info, processed_dir) + + # select valid set + lig_graphs_valid, prot_graphs_valid, inter_graphs_valid, graph_prot_index_valid, df_valid = \ + SelectData(lig_graphs, prot_graphs, inter_graphs, graph_prot_index, df_info, valid_assay) + + # save valid set + with open(f'{processed_dir}/multi_graphs_partition_valid.pkl','wb') as f: + pickle.dump((lig_graphs_valid, prot_graphs_valid, inter_graphs_valid, graph_prot_index_valid, df_valid), f) + + # select train set + lig_graphs_train, prot_graphs_train, inter_graphs_train, graph_prot_index_train, df_train = \ + SelectData(lig_graphs, prot_graphs, inter_graphs, graph_prot_index, df_info, train_assay) + + # partite and save train data + ddp_dataset_partite(lig_graphs_train, prot_graphs_train, inter_graphs_train, graph_prot_index_train, df_train, + dist.get_world_size(), processed_dir) + + del Full_Dataset + + dist.barrier() + + # load train/valid split result + train_assay, valid_assay = split_assays(None, processed_dir) + + # load valid set + with open(f'{processed_dir}/multi_graphs_partition_valid.pkl', 'rb') as f: + Valid_Dataset = pickle.load(f) + + lig_graphs_valid, prot_graphs_valid, inter_graphs_valid, graph_prot_index_valid, df_valid = Valid_Dataset + valid_data = ChEMBL_Dock_Valid(lig_graphs_valid, prot_graphs_valid, inter_graphs_valid, graph_prot_index_valid, + df_valid, valid_assay, config.data.test_2, config.data.assay_des_type, train_assay_d, + config.train.multi_task) + + # load partition train set + with open(f'{processed_dir}/multi_graphs_partition_{dist.get_rank()}.pkl', 'rb') as f: + Partition_Dataset = pickle.load(f) + + lig_graphs_train, prot_graphs_train, inter_graphs_train, df_train, graph_prot_index_train = Partition_Dataset + if config.train.pretrain_sampling_method == 'pairwise_v1': + train_data = ChEMBL_Dock_PairWise(lig_graphs_train, prot_graphs_train, inter_graphs_train, + graph_prot_index_train, df_train, train_assay, config.data.test_2, + config.data.assay_des_type, train_assay_d, config.train.multi_task) + + elif config.train.pretrain_sampling_method == 'pointwise': + train_data = ChEMBL_Dock_PointWise(lig_graphs_train, prot_graphs_train, inter_graphs_train, + graph_prot_index_train, df_train, train_assay, config.data.test_2, + config.data.assay_des_type, train_assay_d, config.train.multi_task) + + return train_data, valid_data \ No newline at end of file diff --git a/UltraFlow/layers/__init__.py b/UltraFlow/layers/__init__.py new file mode 100644 index 0000000000000000000000000000000000000000..85170d33b9e30f4394c0fcc096262a3a55115463 --- /dev/null +++ b/UltraFlow/layers/__init__.py @@ -0,0 +1,7 @@ +from .attentivefp import * +from .interact import * +from .gcn import GCN +from .gat import GAT +from .gin import GIN +from .egnn import EGNN +from .utils import * \ No newline at end of file diff --git a/UltraFlow/layers/attentivefp.py b/UltraFlow/layers/attentivefp.py new file mode 100644 index 0000000000000000000000000000000000000000..7e0f5ebf434fae7ebeb48e7b357a0c056f7f840e --- /dev/null +++ b/UltraFlow/layers/attentivefp.py @@ -0,0 +1,211 @@ +import dgl +import dgl.function as fn +import torch +import torch.nn as nn +import torch.nn.functional as F +from dgl.nn.pytorch import edge_softmax + +class AttentiveGRU1(nn.Module): + + def __init__(self, node_feat_size, edge_feat_size, edge_hidden_size, dropout): + super(AttentiveGRU1, self).__init__() + + self.edge_transform = nn.Sequential( + nn.Dropout(dropout), + nn.Linear(edge_feat_size, edge_hidden_size) + ) + self.gru = nn.GRUCell(edge_hidden_size, node_feat_size) + + def forward(self, g, edge_logits, edge_feats, node_feats): + g = g.local_var() + g.edata['e'] = edge_softmax(g, edge_logits) * self.edge_transform(edge_feats) + g.update_all(fn.copy_edge('e', 'm'), fn.sum('m', 'c')) + context = F.elu(g.ndata['c']) + return F.relu(self.gru(context, node_feats)) + +class AttentiveGRU2(nn.Module): + def __init__(self, node_feat_size, edge_hidden_size, dropout): + super(AttentiveGRU2, self).__init__() + + self.project_node = nn.Sequential( + nn.Dropout(dropout), + nn.Linear(node_feat_size, edge_hidden_size) + ) + self.gru = nn.GRUCell(edge_hidden_size, node_feat_size) + + def forward(self, g, edge_logits, node_feats): + g = g.local_var() + g.edata['a'] = edge_softmax(g, edge_logits) + g.ndata['hv'] = self.project_node(node_feats) + + g.update_all(fn.src_mul_edge('hv', 'a', 'm'), fn.sum('m', 'c')) + context = F.elu(g.ndata['c']) + return F.relu(self.gru(context, node_feats)) + +class GetContext(nn.Module): + def __init__(self, node_feat_size, edge_feat_size, graph_feat_size, dropout): + super(GetContext, self).__init__() + + self.project_node = nn.Sequential( + nn.Linear(node_feat_size, graph_feat_size), + nn.LeakyReLU() + ) + self.project_edge1 = nn.Sequential( + nn.Linear(node_feat_size + edge_feat_size, graph_feat_size), + nn.LeakyReLU() + ) + self.project_edge2 = nn.Sequential( + nn.Dropout(dropout), + nn.Linear(2 * graph_feat_size, 1), + nn.LeakyReLU() + ) + self.attentive_gru = AttentiveGRU1(graph_feat_size, graph_feat_size, + graph_feat_size, dropout) + + def apply_edges1(self, edges): + return {'he1': torch.cat([edges.src['hv'], edges.data['he']], dim=1)} + + def apply_edges2(self, edges): + return {'he2': torch.cat([edges.dst['hv_new'], edges.data['he1']], dim=1)} + + def forward(self, g, node_feats, edge_feats): + g = g.local_var() + g.ndata['hv'] = node_feats + g.ndata['hv_new'] = self.project_node(node_feats) + g.edata['he'] = edge_feats + + g.apply_edges(self.apply_edges1) + g.edata['he1'] = self.project_edge1(g.edata['he1']) + g.apply_edges(self.apply_edges2) + logits = self.project_edge2(g.edata['he2']) + + return self.attentive_gru(g, logits, g.edata['he1'], g.ndata['hv_new']) + + +class GNNLayer(nn.Module): + def __init__(self, node_feat_size, graph_feat_size, dropout): + super(GNNLayer, self).__init__() + + self.project_edge = nn.Sequential( + nn.Dropout(dropout), + nn.Linear(2 * node_feat_size, 1), + nn.LeakyReLU() + ) + self.attentive_gru = AttentiveGRU2(node_feat_size, graph_feat_size, dropout) + self.bn_layer = nn.BatchNorm1d(graph_feat_size) + + def apply_edges(self, edges): + return {'he': torch.cat([edges.dst['hv'], edges.src['hv']], dim=1)} + + def forward(self, g, node_feats): + g = g.local_var() + g.ndata['hv'] = node_feats + g.apply_edges(self.apply_edges) + logits = self.project_edge(g.edata['he']) + + return self.bn_layer(self.attentive_gru(g, logits, node_feats)) + +class ModifiedAttentiveFPGNNV2(nn.Module): + def __init__(self, + node_feat_size, + edge_feat_size, + num_layers=2, + graph_feat_size=200, + dropout=0., + jk='sum'): + super(ModifiedAttentiveFPGNNV2, self).__init__() + self.jk = jk + self.graph_feat_size = graph_feat_size + self.num_layers = num_layers + self.init_context = GetContext(node_feat_size, edge_feat_size, graph_feat_size, dropout) + self.gnn_layers = nn.ModuleList() + + for _ in range(num_layers - 1): + self.gnn_layers.append(GNNLayer(graph_feat_size, graph_feat_size, dropout)) + + def forward(self, g, Perturb=None): + atom_feats = g.ndata['h'].float() + bond_feats = g.edata['e'] + node_feats = self.init_context(g, atom_feats, bond_feats) + if Perturb is not None: + node_feats = node_feats + Perturb + h_list = [node_feats] + for gnn in self.gnn_layers: + node_feats = gnn(g, node_feats) + h_list.append(node_feats) + + if self.jk=='sum': + h_list = [h.unsqueeze(0) for h in h_list] + return torch.sum(torch.cat(h_list, dim=0), dim=0) + elif self.jk=='max': + h_list = [h.unsqueeze(0) for h in h_list] + return torch.max(torch.cat(h_list, dim = 0), dim = 0)[0] + elif self.jk=='concat': + return torch.cat(h_list, dim = 1) + elif self.jk=='last': + return h_list[-1] + + +class DTIConvGraph3(nn.Module): + def __init__(self, in_dim, out_dim): + super(DTIConvGraph3, self).__init__() + # the MPL for update the edge state + self.mpl = nn.Sequential(nn.Linear(in_dim, out_dim), + nn.LeakyReLU(), + nn.Linear(out_dim, out_dim), + nn.LeakyReLU(), + nn.Linear(out_dim, out_dim), + nn.LeakyReLU()) + + def EdgeUpdate(self, edges): + return {'e': self.mpl(torch.cat([edges.data['e'],edges.src['h'], edges.dst['h']], dim=1))} + + def forward(self, bg): + with bg.local_scope(): + bg.apply_edges(self.EdgeUpdate) + return bg.edata['e'] + +class DTIConvGraph3Layer(nn.Module): + def __init__(self, in_dim, out_dim, dropout): # in_dim = graph module1 output dim + 1 + super(DTIConvGraph3Layer, self).__init__() + # the MPL for update the edge state + self.grah_conv = DTIConvGraph3(in_dim, out_dim) + self.dropout = nn.Dropout(dropout) + self.bn_layer = nn.BatchNorm1d(out_dim) + + def forward(self, bg): + new_feats = self.grah_conv(bg) + return self.bn_layer(self.dropout(new_feats)) + + +class DTIConvGraph3_IGN_basic(nn.Module): + def __init__(self, in_dim, out_dim): + super(DTIConvGraph3_IGN_basic, self).__init__() + # the MPL for update the edge state + self.mpl = nn.Sequential(nn.Linear(in_dim, out_dim), + nn.LeakyReLU(), + nn.Linear(out_dim, out_dim), + nn.LeakyReLU(), + nn.Linear(out_dim, out_dim), + nn.LeakyReLU()) + + def EdgeUpdate(self, edges): + return {'e': self.mpl(torch.cat([edges.data['e'], edges.src['h'] + edges.dst['h']], dim=1))} + + def forward(self, bg): + with bg.local_scope(): + bg.apply_edges(self.EdgeUpdate) + return bg.edata['e'] + +class DTIConvGraph3Layer_IGN_basic(nn.Module): + def __init__(self, in_dim, out_dim, dropout): # in_dim = graph module1 output dim + 1 + super(DTIConvGraph3Layer_IGN_basic, self).__init__() + # the MPL for update the edge state + self.grah_conv = DTIConvGraph3_IGN_basic(in_dim, out_dim) + self.dropout = nn.Dropout(dropout) + self.bn_layer = nn.BatchNorm1d(out_dim) + + def forward(self, bg): + new_feats = self.grah_conv(bg) + return self.bn_layer(self.dropout(new_feats)) + diff --git a/UltraFlow/layers/egnn.py b/UltraFlow/layers/egnn.py new file mode 100644 index 0000000000000000000000000000000000000000..e5c11743138d389e5fb3e2e5534805829f272cd9 --- /dev/null +++ b/UltraFlow/layers/egnn.py @@ -0,0 +1,129 @@ +import torch +import torch.nn as nn +import torch.nn.functional as F +import dgl.function as fn + +class EGNNConv(nn.Module): + + def __init__(self, in_size, hidden_size, out_size, edge_feat_size=0): + super(EGNNConv, self).__init__() + + self.in_size = in_size + self.hidden_size = hidden_size + self.out_size = out_size + self.edge_feat_size = edge_feat_size + act_fn = nn.SiLU() + + # \phi_e + self.edge_mlp = nn.Sequential( + # +1 for the radial feature: ||x_i - x_j||^2 + nn.Linear(in_size * 2 + edge_feat_size + 1, hidden_size), + act_fn, + nn.Linear(hidden_size, hidden_size), + act_fn + ) + + # \phi_h + self.node_mlp = nn.Sequential( + nn.Linear(in_size + hidden_size, hidden_size), + act_fn, + nn.Linear(hidden_size, out_size) + ) + + # \phi_x + self.coord_mlp = nn.Sequential( + nn.Linear(hidden_size, hidden_size), + act_fn, + nn.Linear(hidden_size, 1, bias=False) + ) + + def message(self, edges): + """message function for EGNN""" + # concat features for edge mlp + if self.edge_feat_size > 0: + f = torch.cat( + [edges.src['h'], edges.dst['h'], edges.data['radial'], edges.data['a']], + dim=-1 + ) + else: + f = torch.cat([edges.src['h'], edges.dst['h'], edges.data['radial']], dim=-1) + + msg_h = self.edge_mlp(f) + msg_x = self.coord_mlp(msg_h) * edges.data['x_diff'] + + return {'msg_x': msg_x, 'msg_h': msg_h} + + def forward(self, graph, node_feat, coord_feat, edge_feat=None): + + with graph.local_scope(): + # node feature + graph.ndata['h'] = node_feat + # coordinate feature + graph.ndata['x'] = coord_feat + # edge feature + if self.edge_feat_size > 0: + assert edge_feat is not None, "Edge features must be provided." + graph.edata['a'] = edge_feat + # get coordinate diff & radial features + graph.apply_edges(fn.u_sub_v('x', 'x', 'x_diff')) + graph.edata['radial'] = graph.edata['x_diff'].square().sum(dim=1).unsqueeze(-1) + # normalize coordinate difference + graph.edata['x_diff'] = graph.edata['x_diff'] / (graph.edata['radial'].sqrt() + 1e-30) + graph.apply_edges(self.message) + graph.update_all(fn.copy_e('msg_x', 'm'), fn.mean('m', 'x_neigh')) + graph.update_all(fn.copy_e('msg_h', 'm'), fn.sum('m', 'h_neigh')) + + h_neigh, x_neigh = graph.ndata['h_neigh'], graph.ndata['x_neigh'] + + h = self.node_mlp( + torch.cat([node_feat, h_neigh], dim=-1) + ) + x = coord_feat + x_neigh + + return h, x + +class EGNN(nn.Module): + def __init__(self, input_node_dim, input_edge_dim, hidden_dim, num_layers, dropout, JK='sum'): + super(EGNN, self).__init__() + + self.num_layers = num_layers + + # List of MLPs + self.egnn_layers = torch.nn.ModuleList() + self.batch_norms = torch.nn.ModuleList() + + for layer in range(self.num_layers - 1): + if layer == 0: + self.egnn_layers.append(EGNNConv(input_node_dim, hidden_dim, hidden_dim, input_edge_dim)) + else: + self.egnn_layers.append(EGNNConv(hidden_dim, hidden_dim, hidden_dim, input_edge_dim)) + + self.batch_norms.append(nn.BatchNorm1d(hidden_dim)) + + self.drop = nn.Dropout(dropout) + self.JK = JK + + def forward(self, g, Perturb=None): + hidden_rep = [] + node_feats = g.ndata.pop('h').float() + edge_feats = g.edata['e'] + coord_feats = g.ndata['pos'] + for idx, egnn in enumerate(self.egnn_layers): + if idx == 0 and Perturb is not None: + node_feats = node_feats + Perturb + node_feats, coord_feats = egnn(g, node_feats, coord_feats, edge_feats) + node_feats = self.batch_norms[idx](node_feats) + node_feats = F.relu(node_feats) + node_feats = self.drop(node_feats) + hidden_rep.append(node_feats) + + if self.JK == 'sum': + hidden_rep = [h.unsqueeze(0) for h in hidden_rep] + return torch.sum(torch.cat(hidden_rep, dim=0), dim=0) + elif self.JK == 'max': + hidden_rep = [h.unsqueeze(0) for h in hidden_rep] + return torch.max(torch.cat(hidden_rep, dim=0), dim=0)[0] + elif self.JK == 'concat': + return torch.cat(hidden_rep, dim=1) + elif self.JK == 'last': + return hidden_rep[-1] diff --git a/UltraFlow/layers/gat.py b/UltraFlow/layers/gat.py new file mode 100644 index 0000000000000000000000000000000000000000..07806fbb0ab5d9f8eea5eb725a8e90c0d0ea9ab9 --- /dev/null +++ b/UltraFlow/layers/gat.py @@ -0,0 +1,207 @@ +import torch.nn as nn +import torch.nn.functional as F + +from dgl.nn.pytorch import GATConv + +__all__ = ['GAT'] + +# pylint: disable=W0221 +class GATLayer(nn.Module): + r"""Single GAT layer from `Graph Attention Networks `__ + + Parameters + ---------- + in_feats : int + Number of input node features + out_feats : int + Number of output node features + num_heads : int + Number of attention heads + feat_drop : float + Dropout applied to the input features + attn_drop : float + Dropout applied to attention values of edges + alpha : float + Hyperparameter in LeakyReLU, which is the slope for negative values. + Default to 0.2. + residual : bool + Whether to perform skip connection, default to True. + agg_mode : str + The way to aggregate multi-head attention results, can be either + 'flatten' for concatenating all-head results or 'mean' for averaging + all head results. + activation : activation function or None + Activation function applied to the aggregated multi-head results, default to None. + bias : bool + Whether to use bias in the GAT layer. + """ + def __init__(self, in_feats, out_feats, num_heads, feat_drop, attn_drop, + alpha=0.2, residual=True, agg_mode='flatten', activation=None, bias=True): + super(GATLayer, self).__init__() + + self.gat_conv = GATConv(in_feats=in_feats, out_feats=out_feats, num_heads=num_heads, + feat_drop=feat_drop, attn_drop=attn_drop, + negative_slope=alpha, residual=residual, bias=bias,allow_zero_in_degree=True) + assert agg_mode in ['flatten', 'mean'] + self.agg_mode = agg_mode + self.activation = activation + + def reset_parameters(self): + """Reinitialize model parameters.""" + self.gat_conv.reset_parameters() + + def forward(self, bg, feats): + """Update node representations + + Parameters + ---------- + bg : DGLGraph + DGLGraph for a batch of graphs. + feats : FloatTensor of shape (N, M1) + * N is the total number of nodes in the batch of graphs + * M1 is the input node feature size, which equals in_feats in initialization + + Returns + ------- + feats : FloatTensor of shape (N, M2) + * N is the total number of nodes in the batch of graphs + * M2 is the output node representation size, which equals + out_feats in initialization if self.agg_mode == 'mean' and + out_feats * num_heads in initialization otherwise. + """ + feats = self.gat_conv(bg, feats) + if self.agg_mode == 'flatten': + feats = feats.flatten(1) + else: + feats = feats.mean(1) + + if self.activation is not None: + feats = self.activation(feats) + + return feats + +class GAT(nn.Module): + r"""GAT from `Graph Attention Networks `__ + + Parameters + ---------- + in_feats : int + Number of input node features + hidden_feats : list of int + ``hidden_feats[i]`` gives the output size of an attention head in the i-th GAT layer. + ``len(hidden_feats)`` equals the number of GAT layers. By default, we use ``[32, 32]``. + num_heads : list of int + ``num_heads[i]`` gives the number of attention heads in the i-th GAT layer. + ``len(num_heads)`` equals the number of GAT layers. By default, we use 4 attention heads + for each GAT layer. + feat_drops : list of float + ``feat_drops[i]`` gives the dropout applied to the input features in the i-th GAT layer. + ``len(feat_drops)`` equals the number of GAT layers. By default, this will be zero for + all GAT layers. + attn_drops : list of float + ``attn_drops[i]`` gives the dropout applied to attention values of edges in the i-th GAT + layer. ``len(attn_drops)`` equals the number of GAT layers. By default, this will be zero + for all GAT layers. + alphas : list of float + Hyperparameters in LeakyReLU, which are the slopes for negative values. ``alphas[i]`` + gives the slope for negative value in the i-th GAT layer. ``len(alphas)`` equals the + number of GAT layers. By default, this will be 0.2 for all GAT layers. + residuals : list of bool + ``residual[i]`` decides if residual connection is to be used for the i-th GAT layer. + ``len(residual)`` equals the number of GAT layers. By default, residual connection + is performed for each GAT layer. + agg_modes : list of str + The way to aggregate multi-head attention results for each GAT layer, which can be either + 'flatten' for concatenating all-head results or 'mean' for averaging all-head results. + ``agg_modes[i]`` gives the way to aggregate multi-head attention results for the i-th + GAT layer. ``len(agg_modes)`` equals the number of GAT layers. By default, we flatten + all-head results for each GAT layer. + activations : list of activation function or None + ``activations[i]`` gives the activation function applied to the aggregated multi-head + results for the i-th GAT layer. ``len(activations)`` equals the number of GAT layers. + By default, no activation is applied for each GAT layer. + biases : list of bool + ``biases[i]`` gives whether to use bias for the i-th GAT layer. ``len(activations)`` + equals the number of GAT layers. By default, we use bias for all GAT layers. + """ + def __init__(self, in_feats, hidden_feats=None, num_heads=None, feat_drops=None, + attn_drops=None, alphas=None, residuals=None, agg_modes=None, activations=None, + biases=None): + super(GAT, self).__init__() + + if hidden_feats is None: + hidden_feats = [32, 32] + + n_layers = len(hidden_feats) + if num_heads is None: + num_heads = [4 for _ in range(n_layers)] + if feat_drops is None: + feat_drops = [0. for _ in range(n_layers)] + if attn_drops is None: + attn_drops = [0. for _ in range(n_layers)] + if alphas is None: + alphas = [0.2 for _ in range(n_layers)] + if residuals is None: + residuals = [True for _ in range(n_layers)] + if agg_modes is None: + agg_modes = ['flatten' for _ in range(n_layers - 1)] + agg_modes.append('mean') + if activations is None: + activations = [F.elu for _ in range(n_layers - 1)] + activations.append(None) + if biases is None: + biases = [True for _ in range(n_layers)] + lengths = [len(hidden_feats), len(num_heads), len(feat_drops), len(attn_drops), + len(alphas), len(residuals), len(agg_modes), len(activations), len(biases)] + assert len(set(lengths)) == 1, 'Expect the lengths of hidden_feats, num_heads, ' \ + 'feat_drops, attn_drops, alphas, residuals, ' \ + 'agg_modes, activations, and biases to be the same, ' \ + 'got {}'.format(lengths) + self.hidden_feats = hidden_feats + self.num_heads = num_heads + self.agg_modes = agg_modes + self.gnn_layers = nn.ModuleList() + for i in range(n_layers): + self.gnn_layers.append(GATLayer(in_feats, hidden_feats[i], num_heads[i], + feat_drops[i], attn_drops[i], alphas[i], + residuals[i], agg_modes[i], activations[i], + biases[i])) + if agg_modes[i] == 'flatten': + in_feats = hidden_feats[i] * num_heads[i] + else: + in_feats = hidden_feats[i] + + def reset_parameters(self): + """Reinitialize model parameters.""" + for gnn in self.gnn_layers: + gnn.reset_parameters() + + def forward(self, g, Perturb=None): + """Update node representations. + + Parameters + ---------- + g : DGLGraph + DGLGraph for a batch of graphs + feats : FloatTensor of shape (N, M1) + * N is the total number of nodes in the batch of graphs + * M1 is the input node feature size, which equals in_feats in initialization + + Returns + ------- + feats : FloatTensor of shape (N, M2) + * N is the total number of nodes in the batch of graphs + * M2 is the output node representation size, which equals + hidden_sizes[-1] if agg_modes[-1] == 'mean' and + hidden_sizes[-1] * num_heads[-1] otherwise. + """ + feats = g.ndata.pop('h').float() + index = 0 + + for gnn in self.gnn_layers: + if index == 0 and Perturb is not None: + feats = feats + Perturb + feats = gnn(g, feats) + + index += 1 + return feats diff --git a/UltraFlow/layers/gcn.py b/UltraFlow/layers/gcn.py new file mode 100644 index 0000000000000000000000000000000000000000..3c6032dc5d67b4d7dd86c322bb6c2ed5fbc8a8ee --- /dev/null +++ b/UltraFlow/layers/gcn.py @@ -0,0 +1,187 @@ +import torch.nn as nn +import torch.nn.functional as F + +from dgl.nn.pytorch import GraphConv + +__all__ = ['GCN'] + +# pylint: disable=W0221, C0103 +class GCNLayer(nn.Module): + r"""Single GCN layer from `Semi-Supervised Classification with Graph Convolutional Networks + `__ + + Parameters + ---------- + in_feats : int + Number of input node features. + out_feats : int + Number of output node features. + gnn_norm : str + The message passing normalizer, which can be `'right'`, `'both'` or `'none'`. The + `'right'` normalizer divides the aggregated messages by each node's in-degree. + The `'both'` normalizer corresponds to the symmetric adjacency normalization in + the original GCN paper. The `'none'` normalizer simply sums the messages. + Default to be 'none'. + activation : activation function + Default to be None. + residual : bool + Whether to use residual connection, default to be True. + batchnorm : bool + Whether to use batch normalization on the output, + default to be True. + dropout : float + The probability for dropout. Default to be 0., i.e. no + dropout is performed. + """ + def __init__(self, in_feats, out_feats, gnn_norm='none', activation=None, + residual=True, batchnorm=True, dropout=0.): + super(GCNLayer, self).__init__() + + self.activation = activation + self.graph_conv = GraphConv(in_feats=in_feats, out_feats=out_feats, + norm=gnn_norm, activation=activation,allow_zero_in_degree=True) + self.dropout = nn.Dropout(dropout) + + self.residual = residual + if residual: + self.res_connection = nn.Linear(in_feats, out_feats) + + self.bn = batchnorm + if batchnorm: + self.bn_layer = nn.BatchNorm1d(out_feats) + + def reset_parameters(self): + """Reinitialize model parameters.""" + self.graph_conv.reset_parameters() + if self.residual: + self.res_connection.reset_parameters() + if self.bn: + self.bn_layer.reset_parameters() + + def forward(self, g, feats): + """Update node representations. + + Parameters + ---------- + g : DGLGraph + DGLGraph for a batch of graphs + feats : FloatTensor of shape (N, M1) + * N is the total number of nodes in the batch of graphs + * M1 is the input node feature size, which must match in_feats in initialization + + Returns + ------- + new_feats : FloatTensor of shape (N, M2) + * M2 is the output node feature size, which must match out_feats in initialization + """ + new_feats = self.graph_conv(g, feats) + if self.residual: + res_feats = self.activation(self.res_connection(feats)) + new_feats = new_feats + res_feats + new_feats = self.dropout(new_feats) + + if self.bn: + new_feats = self.bn_layer(new_feats) + + return new_feats + +class GCN(nn.Module): + r"""GCN from `Semi-Supervised Classification with Graph Convolutional Networks + `__ + + Parameters + ---------- + in_feats : int + Number of input node features. + hidden_feats : list of int + ``hidden_feats[i]`` gives the size of node representations after the i-th GCN layer. + ``len(hidden_feats)`` equals the number of GCN layers. By default, we use + ``[64, 64]``. + gnn_norm : list of str + ``gnn_norm[i]`` gives the message passing normalizer for the i-th GCN layer, which + can be `'right'`, `'both'` or `'none'`. The `'right'` normalizer divides the aggregated + messages by each node's in-degree. The `'both'` normalizer corresponds to the symmetric + adjacency normalization in the original GCN paper. The `'none'` normalizer simply sums + the messages. ``len(gnn_norm)`` equals the number of GCN layers. By default, we use + ``['none', 'none']``. + activation : list of activation functions or None + If not None, ``activation[i]`` gives the activation function to be used for + the i-th GCN layer. ``len(activation)`` equals the number of GCN layers. + By default, ReLU is applied for all GCN layers. + residual : list of bool + ``residual[i]`` decides if residual connection is to be used for the i-th GCN layer. + ``len(residual)`` equals the number of GCN layers. By default, residual connection + is performed for each GCN layer. + batchnorm : list of bool + ``batchnorm[i]`` decides if batch normalization is to be applied on the output of + the i-th GCN layer. ``len(batchnorm)`` equals the number of GCN layers. By default, + batch normalization is applied for all GCN layers. + dropout : list of float + ``dropout[i]`` decides the dropout probability on the output of the i-th GCN layer. + ``len(dropout)`` equals the number of GCN layers. By default, no dropout is + performed for all layers. + """ + def __init__(self, in_feats, hidden_feats=None, gnn_norm=None, activation=None, + residual=None, batchnorm=None, dropout=None): + super(GCN, self).__init__() + + if hidden_feats is None: + hidden_feats = [64, 64] + + n_layers = len(hidden_feats) + if gnn_norm is None: + gnn_norm = ['none' for _ in range(n_layers)] + if activation is None: + activation = [F.relu for _ in range(n_layers)] + if residual is None: + residual = [True for _ in range(n_layers)] + if batchnorm is None: + batchnorm = [True for _ in range(n_layers)] + if dropout is None: + dropout = [0. for _ in range(n_layers)] + lengths = [len(hidden_feats), len(gnn_norm), len(activation), + len(residual), len(batchnorm), len(dropout)] + assert len(set(lengths)) == 1, 'Expect the lengths of hidden_feats, gnn_norm, ' \ + 'activation, residual, batchnorm and dropout to ' \ + 'be the same, got {}'.format(lengths) + + self.hidden_feats = hidden_feats + self.gnn_layers = nn.ModuleList() + for i in range(n_layers): + self.gnn_layers.append(GCNLayer(in_feats, hidden_feats[i], gnn_norm[i], activation[i], + residual[i], batchnorm[i], dropout[i])) + in_feats = hidden_feats[i] + + def reset_parameters(self): + """Reinitialize model parameters.""" + for gnn in self.gnn_layers: + gnn.reset_parameters() + + def forward(self, g, Perturb=None): + """Update node representations. + + Parameters + ---------- + g : DGLGraph + DGLGraph for a batch of graphs + feats : FloatTensor of shape (N, M1) + * N is the total number of nodes in the batch of graphs + * M1 is the input node feature size, which equals in_feats in initialization + + Returns + ------- + feats : FloatTensor of shape (N, M2) + * N is the total number of nodes in the batch of graphs + * M2 is the output node representation size, which equals + hidden_sizes[-1] in initialization. + """ + feats = g.ndata.pop('h').float() + index = 0 + for gnn in self.gnn_layers: + if index == 0 and Perturb is not None: + feats = feats + Perturb + feats = gnn(g, feats) + + index += 1 + + return feats diff --git a/UltraFlow/layers/gin.py b/UltraFlow/layers/gin.py new file mode 100644 index 0000000000000000000000000000000000000000..b154601b251945bb4f4c855b85812cf585412618 --- /dev/null +++ b/UltraFlow/layers/gin.py @@ -0,0 +1,143 @@ +import torch +import torch.nn as nn +import torch.nn.functional as F +from dgl.nn.pytorch.conv import GINConv +from dgl.nn.pytorch.glob import SumPooling, AvgPooling, MaxPooling + + +class ApplyNodeFunc(nn.Module): + """Update the node feature hv with MLP, BN and ReLU.""" + def __init__(self, mlp): + super(ApplyNodeFunc, self).__init__() + self.mlp = mlp + self.bn = nn.BatchNorm1d(self.mlp.output_dim) + + def forward(self, h): + h = self.mlp(h) + h = self.bn(h) + h = F.relu(h) + return h + + +class MLP(nn.Module): + """MLP with linear output""" + def __init__(self, num_layers, input_dim, hidden_dim, output_dim): + """MLP layers construction + Paramters + --------- + num_layers: int + The number of linear layers + input_dim: int + The dimensionality of input features + hidden_dim: int + The dimensionality of hidden units at ALL layers + output_dim: int + The number of classes for prediction + """ + super(MLP, self).__init__() + self.linear_or_not = True # default is linear model + self.num_layers = num_layers + self.output_dim = output_dim + + if num_layers < 1: + raise ValueError("number of layers should be positive!") + elif num_layers == 1: + # Linear model + self.linear = nn.Linear(input_dim, output_dim) + else: + # Multi-layer model + self.linear_or_not = False + self.linears = torch.nn.ModuleList() + self.batch_norms = torch.nn.ModuleList() + + self.linears.append(nn.Linear(input_dim, hidden_dim)) + for layer in range(num_layers - 2): + self.linears.append(nn.Linear(hidden_dim, hidden_dim)) + self.linears.append(nn.Linear(hidden_dim, output_dim)) + + for layer in range(num_layers - 1): + self.batch_norms.append(nn.BatchNorm1d((hidden_dim))) + + def forward(self, x): + if self.linear_or_not: + # If linear model + return self.linear(x) + else: + # If MLP + h = x + for i in range(self.num_layers - 1): + h = F.relu(self.batch_norms[i](self.linears[i](h))) + return self.linears[-1](h) + + +class GIN(nn.Module): + """GIN model""" + def __init__(self, input_dim, hidden_dim,num_layers, num_mlp_layers=2, + dropout=0.1, learn_eps=False, neighbor_pooling_type='sum',JK='sum'): + """model parameters setting + Paramters + --------- + num_layers: int + The number of linear layers in the neural network + num_mlp_layers: int + The number of linear layers in mlps + input_dim: int + The dimensionality of input features + hidden_dim: int + The dimensionality of hidden units at ALL layers + dropout: float + dropout ratio on the final linear layer + learn_eps: boolean + If True, learn epsilon to distinguish center nodes from neighbors + If False, aggregate neighbors and center nodes altogether. + neighbor_pooling_type: str + how to aggregate neighbors (sum, mean, or max) + """ + super(GIN, self).__init__() + self.num_layers = num_layers + self.learn_eps = learn_eps + + # List of MLPs + self.ginlayers = torch.nn.ModuleList() + self.batch_norms = torch.nn.ModuleList() + + for layer in range(self.num_layers - 1): + if layer == 0: + mlp = MLP(num_mlp_layers, input_dim, hidden_dim, hidden_dim) + else: + mlp = MLP(num_mlp_layers, hidden_dim, hidden_dim, hidden_dim) + + self.ginlayers.append( + GINConv(ApplyNodeFunc(mlp), neighbor_pooling_type, 0, self.learn_eps)) + self.batch_norms.append(nn.BatchNorm1d(hidden_dim)) + + # Linear function for graph poolings of output of each layer + # which maps the output of different layers into a prediction score + + self.drop = nn.Dropout(dropout) + self.JK = JK + + + def forward(self, g, Perturb=None): + # list of hidden representation at each layer (including input) + h = g.ndata.pop('h').float() + hidden_rep = [] + for i in range(self.num_layers - 1): + if i == 0 and Perturb is not None: + h = h + Perturb + h = self.ginlayers[i](g, h) + h = self.batch_norms[i](h) + h = F.relu(h) + h = self.drop(h) + hidden_rep.append(h) + + if self.JK=='sum': + hidden_rep = [h.unsqueeze(0) for h in hidden_rep] + return torch.sum(torch.cat(hidden_rep, dim=0), dim=0) + elif self.JK=='max': + hidden_rep = [h.unsqueeze(0) for h in hidden_rep] + return torch.max(torch.cat(hidden_rep, dim = 0), dim = 0)[0] + elif self.JK=='concat': + return torch.cat(hidden_rep, dim = 1) + elif self.JK=='last': + return hidden_rep[-1] \ No newline at end of file diff --git a/UltraFlow/layers/interact.py b/UltraFlow/layers/interact.py new file mode 100644 index 0000000000000000000000000000000000000000..49c0e2fa2b1be389937fb662eec1c9a849816273 --- /dev/null +++ b/UltraFlow/layers/interact.py @@ -0,0 +1,70 @@ +import torch +import torch.nn as nn +import torch.nn.functional as F +import dgl.function as fn +from dgl.nn.pytorch import edge_softmax + +class intra_message(nn.Module): + def __init__(self,node_feat_size, graph_feat_size, dropout): + super(intra_message, self).__init__() + + self.project_edge = nn.Sequential( + nn.Dropout(dropout), + nn.Linear(2 * node_feat_size, 1), + nn.LeakyReLU() + ) + self.project_node = nn.Sequential( + nn.Dropout(dropout), + nn.Linear(node_feat_size, graph_feat_size), + nn.LeakyReLU() + ) + + self.bn_layer = nn.BatchNorm1d(graph_feat_size) + + def apply_edges(self, edges): + return {'he': torch.cat([edges.dst['hv'], edges.src['hv']], dim=1)} + + def forward(self,g, node_feats): + g = g.local_var() + g.ndata['hv'] = node_feats + g.apply_edges(self.apply_edges) + logits = self.project_edge(g.edata['he']) + g.edata['a'] = edge_softmax(g, logits) + g.ndata['hv'] = self.project_node(node_feats) + g.update_all(fn.src_mul_edge('hv', 'a', 'm'), fn.sum('m', 'c')) + + return F.elu(g.ndata['c']) + +class inter_message(nn.Module): + def __init__(self,in_dim, out_dim, dropout): + super(inter_message, self).__init__() + self.project_edges = nn.Sequential( + nn.Dropout(dropout), + nn.Linear(in_dim, out_dim), + nn.LeakyReLU() + ) + def apply_edges(self, edges): + return {'m': self.project_edges(torch.cat([edges.data['e'],edges.src['h'], edges.dst['h']], dim=1))} + + def forward(self,g, node_feats): + g = g.local_var() + g.ndata['h'] = node_feats + g.update_all(self.apply_edges, fn.mean('m','c')) + return F.elu(g.ndata['c']) + +class update_node_feats(nn.Module): + def __init__(self,in_dim, out_dim, dropout): + super(update_node_feats, self).__init__() + self.gru = nn.GRUCell(out_dim, out_dim) + self.project_node = nn.Sequential( + nn.Dropout(dropout), + nn.Linear(in_dim, out_dim), + nn.LeakyReLU() + ) + self.bn_layer = nn.BatchNorm1d(out_dim) + + def forward(self, g, node_feats, intra_m, inter_m): + g = g.local_var() + return self.bn_layer(F.relu(self.gru(self.project_node(torch.cat([node_feats, intra_m, inter_m], dim=1)),node_feats))) + + diff --git a/UltraFlow/layers/utils.py b/UltraFlow/layers/utils.py new file mode 100644 index 0000000000000000000000000000000000000000..2eaec1497f3a6b5043daf47c620fca35d873319c --- /dev/null +++ b/UltraFlow/layers/utils.py @@ -0,0 +1,187 @@ +import dgl +import dgl.function as fn +import torch +import torch.nn as nn +import torch.nn.functional as F +from dgl.nn.pytorch import edge_softmax +from dgl import softmax_edges + +class FC(nn.Module): + def __init__(self, d_graph_layer, fc_hidden_dim, dropout, n_tasks): + super(FC, self).__init__() + + self.predict = nn.ModuleList() + for index,dim in enumerate(fc_hidden_dim): + self.predict.append(nn.Linear(d_graph_layer, dim)) + self.predict.append(nn.Dropout(dropout)) + self.predict.append(nn.LeakyReLU()) + self.predict.append(nn.BatchNorm1d(dim)) + d_graph_layer = dim + self.predict.append(nn.Linear(d_graph_layer, n_tasks)) + + def forward(self, h): + for layer in self.predict: + h = layer(h) + # return torch.sigmoid(h) + return h + +class EdgeWeightAndSum(nn.Module): + """ + for normal use, please delete the 'temporary version' line and meanwhile recover the 'normal version' + """ + def __init__(self, in_feats): + super(EdgeWeightAndSum, self).__init__() + self.in_feats = in_feats + self.atom_weighting = nn.Sequential( + nn.Linear(in_feats, 1), + nn.Tanh() + ) + + def forward(self, g, edge_feats): + with g.local_scope(): + g.edata['e'] = edge_feats + g.edata['w'] = self.atom_weighting(g.edata['e']) + weights = g.edata['w'] # temporary version + h_g_sum = dgl.sum_edges(g, 'e', 'w') + # return h_g_sum, g.edata['w'] # normal version + return h_g_sum, weights # temporary version + +class MultiHeadAttention(nn.Module): + def __init__(self, in_feats, num_head, merge): + super(MultiHeadAttention, self).__init__() + self.heads = nn.ModuleList() + for i in range(num_head): + self.heads.append(EdgeWeightAndSum(in_feats)) + self.merge = merge + + def forward(self, g, edge_feats): + h_g_heads, weight_heads = [], [] + for attn_head in self.heads: + h_g_head, weigh = attn_head(g, edge_feats) + h_g_heads.append(h_g_head) + weight_heads.append(weigh) + + if self.merge == 'concat': + return torch.cat(h_g_heads, dim=1), torch.cat(weight_heads, dim=1) + else: + return torch.mean(torch.stack(h_g_heads)), torch.mean(torch.stack(weight_heads)) + +class EdgeWeightAndSum_v2(nn.Module): + """ + for normal use, please delete the 'temporary version' line and meanwhile recover the 'normal version' + """ + def __init__(self, in_feats): + super(EdgeWeightAndSum_v2, self).__init__() + self.in_feats = in_feats + self.atom_weighting = nn.Sequential( + nn.Linear(in_feats, 1), + nn.LeakyReLU() + ) + + def forward(self, g, edge_feats): + with g.local_scope(): + g.edata['e'] = edge_feats + g.edata['w'] = edge_softmax(g, self.atom_weighting(g.edata['e'])) + weights = g.edata['w'] # temporary version + h_g_sum = dgl.sum_edges(g, 'e', 'w') + # return h_g_sum, g.edata['w'] # normal version + return h_g_sum, weights # temporary version + +class MultiHeadAttention_v2(nn.Module): + def __init__(self, in_feats, num_head, merge): + super(MultiHeadAttention_v2, self).__init__() + self.heads = nn.ModuleList() + for i in range(num_head): + self.heads.append(EdgeWeightAndSum_v2(in_feats)) + self.merge = merge + + def forward(self, g, edge_feats): + h_g_heads, weight_heads = [], [] + for attn_head in self.heads: + h_g_head, weigh = attn_head(g, edge_feats) + h_g_heads.append(h_g_head) + weight_heads.append(weigh) + + if self.merge == 'concat': + return torch.cat(h_g_heads, dim=1), torch.cat(weight_heads, dim=1) + else: + return torch.mean(torch.stack(h_g_heads)), torch.mean(torch.stack(weight_heads)) + +class EdgeWeightAndSum_v3(nn.Module): + """ + for normal use, please delete the 'temporary version' line and meanwhile recover the 'normal version' + """ + def __init__(self, in_feats): + super(EdgeWeightAndSum_v3, self).__init__() + self.in_feats = in_feats + self.atom_weighting = nn.Sequential( + nn.Linear(in_feats, 1), + nn.LeakyReLU() + ) + + def forward(self, g, edge_feats): + with g.local_scope(): + g.edata['e'] = edge_feats + g.edata['e2'] = self.atom_weighting(g.edata['e']) + g.edata['w'] = softmax_edges(g, 'e2') + weights = g.edata['w'] # temporary version + h_g_sum = dgl.sum_edges(g, 'e', 'w') + # return h_g_sum, g.edata['w'] # normal version + return h_g_sum, weights # temporary version + +class MultiHeadAttention_v3(nn.Module): + def __init__(self, in_feats, num_head, merge): + super(MultiHeadAttention_v3, self).__init__() + self.heads = nn.ModuleList() + for i in range(num_head): + self.heads.append(EdgeWeightAndSum_v3(in_feats)) + self.merge = merge + + def forward(self, g, edge_feats): + h_g_heads, weight_heads = [], [] + for attn_head in self.heads: + h_g_head, weigh = attn_head(g, edge_feats) + h_g_heads.append(h_g_head) + weight_heads.append(weigh) + + if self.merge == 'concat': + return torch.cat(h_g_heads, dim=1), torch.cat(weight_heads, dim=1) + else: + return torch.mean(torch.stack(h_g_heads)), torch.mean(torch.stack(weight_heads)) + +class ReadsOutLayer(nn.Module): + """ + for normal use, please delete the 'temporary version' line and meanwhile recover the 'normal version' + """ + def __init__(self, in_feats, pooling, num_head=None, attn_merge=None): + super(ReadsOutLayer, self).__init__() + self.pooling = pooling + + if self.pooling == 'w_sum': + self.weight_and_sum = EdgeWeightAndSum(in_feats) + elif self.pooling == 'multi_head': + self.weight_and_sum = MultiHeadAttention(in_feats, num_head, attn_merge) + elif self.pooling == 'w_sum_v2': + self.weight_and_sum = EdgeWeightAndSum_v2(in_feats) + elif self.pooling == 'multi_head_v2': + self.weight_and_sum = MultiHeadAttention_v2(in_feats, num_head, attn_merge) + elif self.pooling == 'w_sum_v3': + self.weight_and_sum = EdgeWeightAndSum_v3(in_feats) + elif self.pooling == 'multi_head_v3': + self.weight_and_sum = MultiHeadAttention_v3(in_feats, num_head, attn_merge) + + + def forward(self, bg, edge_feats): + + # h_g_sum, weights = self.weight_and_sum(bg, edge_feats) # temporary version + with bg.local_scope(): + bg.edata['e'] = edge_feats + h_g_max = dgl.max_edges(bg, 'e') + if self.pooling == 'mean': + h_p = dgl.mean_edges(bg, 'e') + elif self.pooling == 'sum': + h_p = dgl.sum_edges(bg,'e') + else: + h_p, weights = self.weight_and_sum(bg, edge_feats) # normal version + bg.edata['weights'] = weights + return torch.cat([h_p, h_g_max], dim=1) # normal version diff --git a/UltraFlow/losses/__init__.py b/UltraFlow/losses/__init__.py new file mode 100644 index 0000000000000000000000000000000000000000..7d39f7af96a19f75569e681e0e60fe7e9e2d510e --- /dev/null +++ b/UltraFlow/losses/__init__.py @@ -0,0 +1 @@ +from .losses import * diff --git a/UltraFlow/losses/losses.py b/UltraFlow/losses/losses.py new file mode 100644 index 0000000000000000000000000000000000000000..f27f4bd971cc9175f39eb92b60ac82d4e3c6ecc1 --- /dev/null +++ b/UltraFlow/losses/losses.py @@ -0,0 +1,130 @@ +import numpy as np +import torch +import torch.nn as nn +from UltraFlow import layers + +# margin ranking loss +class pair_wise_ranking_loss(nn.Module): + def __init__(self, config): + super(pair_wise_ranking_loss, self).__init__() + self.config = config + self.threshold_filter = nn.Threshold(0.2, 0) + self.score_predict = layers.FC(config.model.inter_out_dim * 2, config.model.fc_hidden_dim, config.model.dropout, 1) + + def ranking_loss(self, z_A, z_B, relation): + """ + loss for a given set of pixels: + z_A: predicted absolute depth for pixels A + z_B: predicted absolute depth for pixels B + relation: -1, 0, 1 + """ + pred_depth = z_A - z_B + log_loss = torch.mean(torch.log(1 + torch.exp(-relation[relation != 0] * pred_depth[relation != 0]))) + return log_loss + + @torch.no_grad() + def get_rank_relation(self, y_A, y_B): + pred_depth = y_A - y_B + pred_depth[self.threshold_filter(pred_depth.abs()) == 0] = 0 + + return pred_depth.sign() + + def forward(self, output_embedding, target): + batch_repeat_num = len(output_embedding) + batch_size = batch_repeat_num // 2 + + score_predict = self.score_predict(output_embedding) + x_A, y_A, x_B, y_B = score_predict[:batch_size], target[:batch_size], score_predict[batch_size:], target[batch_size:] + + relation = self.get_rank_relation(y_A, y_B) + + ranking_loss = self.ranking_loss(x_A, x_B, relation) + + relation_pred = self.get_rank_relation(x_A, x_B) + + return ranking_loss, relation.squeeze(), relation_pred.squeeze() + +# binary cross entropy loss +class pair_wise_ranking_loss_v2(nn.Module): + def __init__(self, config): + super(pair_wise_ranking_loss_v2, self).__init__() + self.config = config + self.pretrain_use_assay_description = config.train.pretrain_use_assay_description + self.loss_fn = nn.CrossEntropyLoss() + self.relation_mlp = layers.FC(config.model.inter_out_dim * 4, [config.model.inter_out_dim * 2, config.model.inter_out_dim], config.model.dropout, 2) + self.m = nn.Softmax(dim=1) + + @torch.no_grad() + def get_rank_relation(self, y_A, y_B): + # y_A: [batch, 1] + # target_relation: 0: <=, 1: > + target_relation = torch.zeros(y_A.size(), dtype=torch.long, device=y_A.device) + target_relation[(y_A - y_B) > 0.0] = 1 + + return target_relation.squeeze() + + def forward(self, output_embedding, target, assay_des): + batch_repeat_num = len(output_embedding) + batch_size = batch_repeat_num // 2 + x_A, y_A, x_B, y_B = output_embedding[:batch_size], target[:batch_size],\ + output_embedding[batch_size:], target[batch_size:] + + relation = self.get_rank_relation(y_A, y_B) + + if self.pretrain_use_assay_description: + assay_A, assay_B = assay_des[:batch_size], assay_des[batch_size: ] + agg_A = x_A + assay_A + agg_B = x_B + assay_B + relation_pred = self.relation_mlp(torch.cat([agg_A, agg_B], dim=1)) + else: + relation_pred = self.relation_mlp(torch.cat([x_A,x_B], dim=1)) + + ranking_loss = self.loss_fn(relation_pred, relation) + + _, y_pred = self.m(relation_pred).max(dim=1) + + return ranking_loss, relation.squeeze(), y_pred + +# binary cross entropy loss +class pairwise_BCE_loss(nn.Module): + def __init__(self, config): + super(pairwise_BCE_loss, self).__init__() + self.config = config + self.pretrain_use_assay_description = config.train.pretrain_use_assay_description + self.loss_fn = nn.CrossEntropyLoss(reduce=False) + if config.model.readout.startswith('multi_head') and config.model.attn_merge == 'concat': + self.relation_mlp = layers.FC(config.model.inter_out_dim * (config.model.num_head + 1) * 2, [config.model.inter_out_dim * 2, config.model.inter_out_dim], config.model.dropout, 2) + else: + self.relation_mlp = layers.FC(config.model.inter_out_dim * 4, [config.model.inter_out_dim * 2, config.model.inter_out_dim], config.model.dropout, 2) + self.m = nn.Softmax(dim=1) + + @torch.no_grad() + def get_rank_relation(self, y_A, y_B): + # y_A: [batch, 1] + # target_relation: 0: <=, 1: > + target_relation = torch.zeros(y_A.size(), dtype=torch.long, device=y_A.device) + target_relation[(y_A - y_B) > 0.0] = 1 + + return target_relation.squeeze() + + def forward(self, output_embedding, target, assay_des): + batch_repeat_num = len(output_embedding) + batch_size = batch_repeat_num // 2 + x_A, y_A, x_B, y_B = output_embedding[:batch_size], target[:batch_size],\ + output_embedding[batch_size:], target[batch_size:] + + relation = self.get_rank_relation(y_A, y_B) + + if self.pretrain_use_assay_description: + assay_A, assay_B = assay_des[:batch_size], assay_des[batch_size: ] + agg_A = x_A + assay_A + agg_B = x_B + assay_B + relation_pred = self.relation_mlp(torch.cat([agg_A, agg_B], dim=1)) + else: + relation_pred = self.relation_mlp(torch.cat([x_A,x_B], dim=1)) + + ranking_loss = self.loss_fn(relation_pred, relation) + + _, y_pred = self.m(relation_pred).max(dim=1) + + return ranking_loss, relation.squeeze(), y_pred \ No newline at end of file diff --git a/UltraFlow/models/__init__.py b/UltraFlow/models/__init__.py new file mode 100644 index 0000000000000000000000000000000000000000..1e918d160c77e60b7a6fed1ff4fb13fc418ebe20 --- /dev/null +++ b/UltraFlow/models/__init__.py @@ -0,0 +1 @@ +from .sbap import * \ No newline at end of file diff --git a/UltraFlow/models/sbap.py b/UltraFlow/models/sbap.py new file mode 100644 index 0000000000000000000000000000000000000000..5cad4a0b27fabf741c85251a7750fe1e1ed69020 --- /dev/null +++ b/UltraFlow/models/sbap.py @@ -0,0 +1,586 @@ +import torch +import torch.nn as nn +from UltraFlow import layers, losses + +class IGN_basic(nn.Module): + def __init__(self,config): + super(IGN_basic, self).__init__() + self.config = config + self.pretrain_assay_mlp_share = config.train.pretrain_assay_mlp_share + self.pretrain_use_assay_description = config.train.pretrain_use_assay_description + self.graph_conv = layers.ModifiedAttentiveFPGNNV2(config.model.lig_node_dim, config.model.lig_edge_dim, config.model.num_layers, config.model.hidden_dim, config.model.dropout, config.model.jk) + if config.model.jk == 'concat': + self.noncov_graph = layers.DTIConvGraph3Layer_IGN_basic(config.model.hidden_dim * config.model.num_layers + config.model.inter_edge_dim, config.model.inter_out_dim, config.model.dropout) + else: + self.noncov_graph = layers.DTIConvGraph3Layer_IGN_basic(config.model.hidden_dim + config.model.inter_edge_dim, config.model.inter_out_dim, config.model.dropout) + + if config.model.readout.startswith('multi_head') and config.model.attn_merge=='concat': + self.FC = layers.FC(config.model.inter_out_dim * (config.model.num_head + 1), config.model.fc_hidden_dim, config.model.dropout, config.model.out_dim) + else: + self.FC = layers.FC(config.model.inter_out_dim * 2, config.model.fc_hidden_dim, config.model.dropout, config.model.out_dim) + self.readout = layers.ReadsOutLayer(config.model.inter_out_dim, config.model.readout, config.model.num_head, config.model.attn_merge) + self.softmax = nn.Softmax(dim=1) + if self.pretrain_use_assay_description: + print(f'use assay descrption type: {config.data.assay_des_type}') + if self.pretrain_assay_mlp_share: + self.assay_info_aggre_mlp = layers.FC(config.data.assay_des_dim, config.model.assay_des_fc_hidden_dim, + config.model.dropout, config.model.inter_out_dim * 2) + else: + self.assay_info_aggre_mlp_pointwise = layers.FC(config.data.assay_des_dim, config.model.assay_des_fc_hidden_dim, + config.model.dropout, config.model.inter_out_dim * 2) + self.assay_info_aggre_mlp_pairwise = layers.FC(config.data.assay_des_dim, config.model.assay_des_fc_hidden_dim, + config.model.dropout, config.model.inter_out_dim * 2) + + def forward(self, batch): + bg_lig, bg_prot, bg_inter, labels, _, ass_des = batch + + node_feats_lig = self.graph_conv(bg_lig) + node_feats_prot = self.graph_conv(bg_prot) + bg_inter.ndata['h'] = self.alignfeature(bg_lig,bg_prot,node_feats_lig,node_feats_prot) + bond_feats_inter = self.noncov_graph(bg_inter) + graph_embedding = self.readout(bg_inter, bond_feats_inter) + + if self.pretrain_use_assay_description: + if self.pretrain_assay_mlp_share: + ranking_assay_embedding = self.assay_info_aggre_mlp(ass_des) + affinity_pred = self.FC(graph_embedding + ranking_assay_embedding) + else: + regression_assay_embedding = self.assay_info_aggre_mlp_pointwise(ass_des) + affinity_pred = self.FC(graph_embedding + regression_assay_embedding) + ranking_assay_embedding = self.assay_info_aggre_mlp_pairwise(ass_des) + else: + affinity_pred = self.FC(graph_embedding) + ranking_assay_embedding = torch.zeros(len(affinity_pred)) + + return affinity_pred, graph_embedding, ranking_assay_embedding + + def alignfeature(self,bg_lig,bg_prot,node_feats_lig,node_feats_prot): + inter_feature = torch.cat((node_feats_lig,node_feats_prot)) + lig_num,prot_num = bg_lig.batch_num_nodes(),bg_prot.batch_num_nodes() + lig_start, prot_start = lig_num.cumsum(0) - lig_num, prot_num.cumsum(0) - prot_num + inter_start = lig_start + prot_start + for i in range(lig_num.shape[0]): + inter_feature[inter_start[i]:inter_start[i]+lig_num[i]] = node_feats_lig[lig_start[i]:lig_start[i]+lig_num[i]] + inter_feature[inter_start[i]+lig_num[i]:inter_start[i]+lig_num[i]+prot_num[i]] = node_feats_prot[prot_start[i]:prot_start[i]+prot_num[i]] + return inter_feature + +class IGN(nn.Module): + def __init__(self,config): + super(IGN, self).__init__() + self.config = config + self.pretrain_assay_mlp_share = config.train.pretrain_assay_mlp_share + self.pretrain_use_assay_description = config.train.pretrain_use_assay_description + self.ligand_conv = layers.ModifiedAttentiveFPGNNV2(config.model.lig_node_dim, config.model.lig_edge_dim, config.model.num_layers, config.model.hidden_dim, config.model.dropout, config.model.jk) + self.protein_conv = layers.ModifiedAttentiveFPGNNV2(config.model.pro_node_dim, config.model.pro_edge_dim, config.model.num_layers, config.model.hidden_dim, config.model.dropout, config.model.jk) + if config.model.jk == 'concat': + self.noncov_graph = layers.DTIConvGraph3Layer(config.model.hidden_dim * (config.model.num_layers + config.model.num_layers) + config.model.inter_edge_dim, config.model.inter_out_dim, config.model.dropout) + else: + self.noncov_graph = layers.DTIConvGraph3Layer(config.model.hidden_dim * 2 + config.model.inter_edge_dim, config.model.inter_out_dim, config.model.dropout) + + if config.model.readout.startswith('multi_head') and config.model.attn_merge=='concat': + self.FC = layers.FC(config.model.inter_out_dim * (config.model.num_head + 1), config.model.fc_hidden_dim, config.model.dropout, config.model.out_dim) + else: + self.FC = layers.FC(config.model.inter_out_dim * 2, config.model.fc_hidden_dim, config.model.dropout, config.model.out_dim) + + self.readout = layers.ReadsOutLayer(config.model.inter_out_dim, config.model.readout, config.model.num_head, config.model.attn_merge) + self.softmax = nn.Softmax(dim=1) + if self.pretrain_use_assay_description: + print(f'use assay descrption type: {config.data.assay_des_type}') + if self.pretrain_assay_mlp_share: + self.assay_info_aggre_mlp = layers.FC(config.data.assay_des_dim, config.model.assay_des_fc_hidden_dim, + config.model.dropout, config.model.inter_out_dim * 2) + else: + self.assay_info_aggre_mlp_pointwise = layers.FC(config.data.assay_des_dim, config.model.assay_des_fc_hidden_dim, + config.model.dropout, config.model.inter_out_dim * 2) + self.assay_info_aggre_mlp_pairwise = layers.FC(config.data.assay_des_dim, config.model.assay_des_fc_hidden_dim, + config.model.dropout, config.model.inter_out_dim * 2) + + def forward(self, batch): + bg_lig, bg_prot, bg_inter, labels, _, ass_des = batch + + node_feats_lig = self.ligand_conv(bg_lig) + node_feats_prot = self.protein_conv(bg_prot) + bg_inter.ndata['h'] = self.alignfeature(bg_lig,bg_prot,node_feats_lig,node_feats_prot) + bond_feats_inter = self.noncov_graph(bg_inter) + graph_embedding = self.readout(bg_inter, bond_feats_inter) + + if self.pretrain_use_assay_description: + if self.pretrain_assay_mlp_share: + ranking_assay_embedding = self.assay_info_aggre_mlp(ass_des) + affinity_pred = self.FC(graph_embedding + ranking_assay_embedding) + else: + regression_assay_embedding = self.assay_info_aggre_mlp_pointwise(ass_des) + affinity_pred = self.FC(graph_embedding + regression_assay_embedding) + ranking_assay_embedding = self.assay_info_aggre_mlp_pairwise(ass_des) + else: + affinity_pred = self.FC(graph_embedding) + ranking_assay_embedding = torch.zeros(len(affinity_pred)) + + return affinity_pred, graph_embedding, ranking_assay_embedding + + def alignfeature(self,bg_lig,bg_prot,node_feats_lig,node_feats_prot): + inter_feature = torch.cat((node_feats_lig,node_feats_prot)) + lig_num,prot_num = bg_lig.batch_num_nodes(),bg_prot.batch_num_nodes() + lig_start, prot_start = lig_num.cumsum(0) - lig_num, prot_num.cumsum(0) - prot_num + inter_start = lig_start + prot_start + for i in range(lig_num.shape[0]): + inter_feature[inter_start[i]:inter_start[i]+lig_num[i]] = node_feats_lig[lig_start[i]:lig_start[i]+lig_num[i]] + inter_feature[inter_start[i]+lig_num[i]:inter_start[i]+lig_num[i]+prot_num[i]] = node_feats_prot[prot_start[i]:prot_start[i]+prot_num[i]] + return inter_feature + +class GNNs(nn.Module): + def __init__(self, nLigNode, nLigEdge, nLayer, nHid, JK, GNN): + super(GNNs, self).__init__() + if GNN == 'GCN': + self.Encoder = layers.GCN(nLigNode, hidden_feats=[nHid] * nLayer) + elif GNN == 'GAT': + self.Encoder = layers.GAT(nLigNode, hidden_feats=[nHid] * nLayer) + elif GNN == 'GIN': + self.Encoder = layers.GIN(nLigNode, nHid, nLayer, num_mlp_layers=2, dropout=0.1, learn_eps=False, + neighbor_pooling_type='sum', JK=JK) + elif GNN == 'EGNN': + self.Encoder = layers.EGNN(nLigNode, nLigEdge, nHid, nLayer, dropout=0.1, JK=JK) + elif GNN == 'AttentiveFP': + self.Encoder = layers.ModifiedAttentiveFPGNNV2(nLigNode, nLigEdge, nLayer, nHid, 0.1, JK) + + def forward(self, Graph, Perturb=None): + Node_Rep = self.Encoder(Graph, Perturb) + return Node_Rep + +class Affinity_GNNs(nn.Module): + def __init__(self, config): + super(Affinity_GNNs, self).__init__() + + lig_node_dim = config.model.lig_node_dim + lig_edge_dim = config.model.lig_edge_dim + pro_node_dim = config.model.pro_node_dim + pro_edge_dim = config.model.pro_edge_dim + layer_num = config.model.num_layers + hidden_dim = config.model.hidden_dim + jk = config.model.jk + GNN = config.model.GNN_type + self.pretrain_assay_mlp_share = config.train.pretrain_assay_mlp_share + self.pretrain_use_assay_description = config.train.pretrain_use_assay_description + + self.lig_encoder = GNNs(lig_node_dim, lig_edge_dim, layer_num, hidden_dim, jk, GNN) + self.pro_encoder = GNNs(pro_node_dim, pro_edge_dim, layer_num, hidden_dim, jk, GNN) + + if config.model.jk == 'concat': + self.noncov_graph = layers.DTIConvGraph3Layer(hidden_dim * (layer_num + layer_num) + config.model.inter_edge_dim, config.model.inter_out_dim, config.model.dropout) + else: + self.noncov_graph = layers.DTIConvGraph3Layer(hidden_dim * 2 + config.model.inter_edge_dim, config.model.inter_out_dim, config.model.dropout) + self.readout = layers.ReadsOutLayer(config.model.inter_out_dim, config.model.readout, config.model.num_head, config.model.attn_merge) + + if config.model.readout.startswith('multi_head') and config.model.attn_merge=='concat': + self.FC = layers.FC(config.model.inter_out_dim * (config.model.num_head + 1), config.model.fc_hidden_dim, config.model.dropout, config.model.out_dim) + else: + self.FC = layers.FC(config.model.inter_out_dim * 2, config.model.fc_hidden_dim, config.model.dropout, config.model.out_dim) + + self.softmax = nn.Softmax(dim=1) + if self.pretrain_use_assay_description: + print(f'use assay descrption type: {config.data.assay_des_type}') + if self.pretrain_assay_mlp_share: + self.assay_info_aggre_mlp = layers.FC(config.data.assay_des_dim, config.model.assay_des_fc_hidden_dim, + config.model.dropout, config.model.inter_out_dim * 2) + else: + self.assay_info_aggre_mlp_pointwise = layers.FC(config.data.assay_des_dim, config.model.assay_des_fc_hidden_dim, + config.model.dropout, config.model.inter_out_dim * 2) + self.assay_info_aggre_mlp_pairwise = layers.FC(config.data.assay_des_dim, config.model.assay_des_fc_hidden_dim, + config.model.dropout, config.model.inter_out_dim * 2) + + def forward(self, batch): + bg_lig, bg_prot, bg_inter, labels, _, ass_des = batch + + node_feats_lig = self.lig_encoder(bg_lig) + node_feats_prot = self.pro_encoder(bg_prot) + bg_inter.ndata['h'] = self.alignfeature(bg_lig,bg_prot,node_feats_lig,node_feats_prot) + bond_feats_inter = self.noncov_graph(bg_inter) + graph_embedding = self.readout(bg_inter, bond_feats_inter) + + if self.pretrain_use_assay_description: + if self.pretrain_assay_mlp_share: + ranking_assay_embedding = self.assay_info_aggre_mlp(ass_des) + affinity_pred = self.FC(graph_embedding + ranking_assay_embedding) + else: + regression_assay_embedding = self.assay_info_aggre_mlp_pointwise(ass_des) + affinity_pred = self.FC(graph_embedding + regression_assay_embedding) + ranking_assay_embedding = self.assay_info_aggre_mlp_pairwise(ass_des) + else: + affinity_pred = self.FC(graph_embedding) + ranking_assay_embedding = torch.zeros(len(affinity_pred)) + + return affinity_pred, graph_embedding, ranking_assay_embedding + + def alignfeature(self,bg_lig,bg_prot,node_feats_lig,node_feats_prot): + inter_feature = torch.cat((node_feats_lig,node_feats_prot)) + lig_num,prot_num = bg_lig.batch_num_nodes(),bg_prot.batch_num_nodes() + lig_start, prot_start = lig_num.cumsum(0) - lig_num, prot_num.cumsum(0) - prot_num + inter_start = lig_start + prot_start + for i in range(lig_num.shape[0]): + inter_feature[inter_start[i]:inter_start[i]+lig_num[i]] = node_feats_lig[lig_start[i]:lig_start[i]+lig_num[i]] + inter_feature[inter_start[i]+lig_num[i]:inter_start[i]+lig_num[i]+prot_num[i]] = node_feats_prot[prot_start[i]:prot_start[i]+prot_num[i]] + return inter_feature + +class affinity_head(nn.Module): + def __init__(self, config): + super(affinity_head, self).__init__() + self.pretrain_assay_mlp_share = config.train.pretrain_assay_mlp_share + self.pretrain_use_assay_description = config.train.pretrain_use_assay_description + if self.pretrain_use_assay_description: + print(f'use assay descrption type: {config.data.assay_des_type}') + if self.pretrain_assay_mlp_share: + self.assay_info_aggre_mlp = layers.FC(config.data.assay_des_dim, config.model.assay_des_fc_hidden_dim, + config.model.dropout, config.model.inter_out_dim * 2) + else: + self.assay_info_aggre_mlp_pointwise = layers.FC(config.data.assay_des_dim, config.model.assay_des_fc_hidden_dim, + config.model.dropout, config.model.inter_out_dim * 2) + self.assay_info_aggre_mlp_pairwise = layers.FC(config.data.assay_des_dim, config.model.assay_des_fc_hidden_dim, + config.model.dropout, config.model.inter_out_dim * 2) + if config.model.readout.startswith('multi_head') and config.model.attn_merge=='concat': + self.FC = layers.FC(config.model.inter_out_dim * (config.model.num_head + 1), config.model.fintune_fc_hidden_dim, config.model.dropout, config.model.out_dim) + else: + self.FC = layers.FC(config.model.inter_out_dim * 2, config.model.fintune_fc_hidden_dim, config.model.dropout, config.model.out_dim) + + def forward(self, graph_embedding, ass_des): + if self.pretrain_use_assay_description: + if self.pretrain_assay_mlp_share: + ranking_assay_embedding = self.assay_info_aggre_mlp(ass_des) + affinity_pred = self.FC(graph_embedding + ranking_assay_embedding) + else: + regression_assay_embedding = self.assay_info_aggre_mlp_pointwise(ass_des) + affinity_pred = self.FC(graph_embedding + regression_assay_embedding) + ranking_assay_embedding = self.assay_info_aggre_mlp_pairwise(ass_des) + else: + affinity_pred = self.FC(graph_embedding) + ranking_assay_embedding = torch.zeros(len(affinity_pred)) + + return affinity_pred + + +class ASRP_head(nn.Module): + def __init__(self, config): + super(ASRP_head, self).__init__() + + self.readout = layers.ReadsOutLayer(config.model.inter_out_dim, config.model.readout, config.model.num_head, config.model.attn_merge) + self.pretrain_assay_mlp_share = config.train.pretrain_assay_mlp_share + self.pretrain_use_assay_description = config.train.pretrain_use_assay_description + if self.pretrain_use_assay_description: + print(f'use assay descrption type: {config.data.assay_des_type}') + if self.pretrain_assay_mlp_share: + self.assay_info_aggre_mlp = layers.FC(config.data.assay_des_dim, config.model.assay_des_fc_hidden_dim, + config.model.dropout, config.model.inter_out_dim * 2) + else: + self.assay_info_aggre_mlp_pointwise = layers.FC(config.data.assay_des_dim, config.model.assay_des_fc_hidden_dim, + config.model.dropout, config.model.inter_out_dim * 2) + self.assay_info_aggre_mlp_pairwise = layers.FC(config.data.assay_des_dim, config.model.assay_des_fc_hidden_dim, + config.model.dropout, config.model.inter_out_dim * 2) + if config.model.readout.startswith('multi_head') and config.model.attn_merge=='concat': + self.FC = layers.FC(config.model.inter_out_dim * (config.model.num_head + 1), config.model.fintune_fc_hidden_dim, config.model.dropout, config.model.out_dim) + else: + self.FC = layers.FC(config.model.inter_out_dim * 2, config.model.fintune_fc_hidden_dim, config.model.dropout, config.model.out_dim) + + self.regression_loss_fn = nn.MSELoss(reduce=False) + self.ranking_loss_fn = losses.pairwise_BCE_loss(config) + self.pairwise_two_tower_regression_loss = config.train.pairwise_two_tower_regression_loss + if self.pairwise_two_tower_regression_loss: + print('use two tower regression loss') + + def forward(self, bg_inter, bond_feats_inter, ass_des, labels, select_flag): + graph_embedding = self.readout(bg_inter, bond_feats_inter) + + if self.pretrain_use_assay_description: + if self.pretrain_assay_mlp_share: + ranking_assay_embedding = self.assay_info_aggre_mlp(ass_des) + affinity_pred = self.FC(graph_embedding + ranking_assay_embedding) + else: + regression_assay_embedding = self.assay_info_aggre_mlp_pointwise(ass_des) + affinity_pred = self.FC(graph_embedding + regression_assay_embedding) + ranking_assay_embedding = self.assay_info_aggre_mlp_pairwise(ass_des) + else: + affinity_pred = self.FC(graph_embedding) + ranking_assay_embedding = torch.zeros(len(affinity_pred)) + + y_pred_num = len(affinity_pred) + assert y_pred_num % 2 == 0 + if self.pairwise_two_tower_regression_loss: + regression_loss = self.regression_loss_fn(affinity_pred, labels) # + labels_select = labels[select_flag] + affinity_pred_select = affinity_pred[select_flag] + regression_loss_select = regression_loss[select_flag].sum() + else: + regression_loss = self.regression_loss_fn(affinity_pred[:y_pred_num // 2], labels[:y_pred_num // 2]) # + labels_select = labels[:y_pred_num // 2][select_flag[:y_pred_num // 2]] + affinity_pred_select = affinity_pred[:y_pred_num // 2][select_flag[:y_pred_num // 2]] + regression_loss_select = regression_loss[select_flag[:y_pred_num // 2]].sum() + + ranking_loss, relation, relation_pred = self.ranking_loss_fn(graph_embedding, labels, ranking_assay_embedding) # + ranking_loss_select = ranking_loss[select_flag[:y_pred_num // 2]].sum() + relation_select = relation[select_flag[:y_pred_num // 2]] + relation_pred_selcet = relation_pred[select_flag[:y_pred_num // 2]] + + return regression_loss_select, ranking_loss_select,\ + labels_select, affinity_pred_select,\ + relation_select, relation_pred_selcet + + def forward_pointwise(self, bg_inter, bond_feats_inter, ass_des, labels, select_flag): + graph_embedding = self.readout(bg_inter, bond_feats_inter) + affinity_pred = self.FC(graph_embedding) + + regression_loss = self.regression_loss_fn(affinity_pred, labels) # + regression_loss_select = regression_loss[select_flag].sum() + + labels_select = labels[select_flag] + + affinity_pred_select = affinity_pred[select_flag] + + return regression_loss_select, labels_select, affinity_pred_select + + def evaluate_mtl(self, bg_inter, bond_feats_inter, ass_des, labels): + graph_embedding = self.readout(bg_inter, bond_feats_inter) + + if self.pretrain_use_assay_description: + if self.pretrain_assay_mlp_share: + ranking_assay_embedding = self.assay_info_aggre_mlp(ass_des) + affinity_pred = self.FC(graph_embedding + ranking_assay_embedding) + else: + regression_assay_embedding = self.assay_info_aggre_mlp_pointwise(ass_des) + affinity_pred = self.FC(graph_embedding + regression_assay_embedding) + ranking_assay_embedding = self.assay_info_aggre_mlp_pairwise(ass_des) + else: + affinity_pred = self.FC(graph_embedding) + ranking_assay_embedding = torch.zeros(len(affinity_pred)) + + n = graph_embedding.shape[0] + pair_a_index, pair_b_index = [], [] + for i in range(n): + pair_a_index.extend([i] * (n - 1)) + pair_b_index.extend([j for j in range(n) if i != j]) + + pair_index = pair_a_index + pair_b_index + + _, relation, relation_pred = self.ranking_fn(graph_embedding[pair_index], labels[pair_index], ranking_assay_embedding[pair_index]) + + return affinity_pred, relation, relation_pred + + +class Affinity_GNNs_MTL(nn.Module): + def __init__(self, config): + super(Affinity_GNNs_MTL, self).__init__() + + lig_node_dim = config.model.lig_node_dim + lig_edge_dim = config.model.lig_edge_dim + pro_node_dim = config.model.pro_node_dim + pro_edge_dim = config.model.pro_edge_dim + layer_num = config.model.num_layers + hidden_dim = config.model.hidden_dim + jk = config.model.jk + GNN = config.model.GNN_type + self.multi_task = config.train.multi_task + + self.pretrain_assay_mlp_share = config.train.pretrain_assay_mlp_share + self.pretrain_use_assay_description = config.train.pretrain_use_assay_description + + self.lig_encoder = GNNs(lig_node_dim, lig_edge_dim, layer_num, hidden_dim, jk, GNN) + self.pro_encoder = GNNs(pro_node_dim, pro_edge_dim, layer_num, hidden_dim, jk, GNN) + + if config.model.jk == 'concat': + self.noncov_graph = layers.DTIConvGraph3Layer(hidden_dim * (layer_num + layer_num) + config.model.inter_edge_dim, config.model.inter_out_dim, config.model.dropout) + else: + self.noncov_graph = layers.DTIConvGraph3Layer(hidden_dim * 2 + config.model.inter_edge_dim, config.model.inter_out_dim, config.model.dropout) + self.softmax = nn.Softmax(dim=1) + + if self.multi_task == 'IC50KdKi': + self.IC50_ASRP_head = ASRP_head(config) + self.Kd_ASRP_head = ASRP_head(config) + self.Ki_ASRP_head = ASRP_head(config) + elif self.multi_task == 'IC50K': + self.IC50_ASRP_head = ASRP_head(config) + self.K_ASRP_head = ASRP_head(config) + + self.config = config + + def forward(self, batch, ASRP=True, Perturb=None, Perturb_v=None): + if self.multi_task == 'IC50KdKi': + bg_lig, bg_prot, bg_inter, labels, _, ass_des, IC50_f, Kd_f, Ki_f = batch + lig_node_feats_init = bg_lig.ndata['h'] + pro_node_feats_init = bg_prot.ndata['h'] + if Perturb is not None and Perturb_v == 'v_intra': + node_feats_lig = self.lig_encoder(bg_lig, Perturb_v[:bg_lig.number_of_nodes()]) + node_feats_prot = self.pro_encoder(bg_prot, Perturb_v[bg_lig.number_of_nodes():]) + else: + node_feats_lig = self.lig_encoder(bg_lig) + node_feats_prot = self.pro_encoder(bg_prot) + + if self.config.train.encoder_ablation == 'interact': + return node_feats_lig, node_feats_prot + elif self.config.train.encoder_ablation == 'ligand': + node_feats_lig = node_feats_lig.zero_() + node_feats_lig[:,:self.config.model.lig_node_dim] = lig_node_feats_init + elif self.config.train.encoder_ablation == 'protein': + node_feats_prot = node_feats_prot.zero_() + node_feats_prot[:,:self.config.model.pro_node_dim] = pro_node_feats_init + + bg_inter.ndata['h'] = self.alignfeature(bg_lig,bg_prot,node_feats_lig,node_feats_prot) + if Perturb is not None and Perturb_v == 'v_inter': + bg_inter.ndata['h'] = bg_inter.ndata['h'] + Perturb + bond_feats_inter = self.noncov_graph(bg_inter) + if ASRP: + return self.multi_head_pred(bg_inter, bond_feats_inter, labels, ass_des, IC50_f, Kd_f, Ki_f) + else: + return self.multi_head_pointwise(bg_inter, bond_feats_inter, labels, ass_des, IC50_f, Kd_f, Ki_f) + + elif self.multi_task == 'IC50K': + bg_lig, bg_prot, bg_inter, labels, _, ass_des, IC50_f, K_f = batch + lig_node_feats_init = bg_lig.ndata['h'] + pro_node_feats_init = bg_prot.ndata['h'] + + if Perturb is not None and Perturb_v == 'v_intra': + node_feats_lig = self.lig_encoder(bg_lig, Perturb_v[:bg_lig.number_of_nodes()]) + node_feats_prot = self.pro_encoder(bg_prot, Perturb_v[bg_lig.number_of_nodes():]) + else: + node_feats_lig = self.lig_encoder(bg_lig) + node_feats_prot = self.pro_encoder(bg_prot) + + if self.config.train.encoder_ablation == 'interact': + return node_feats_lig, node_feats_prot + elif self.config.train.encoder_ablation == 'ligand': + node_feats_lig = node_feats_lig.zero_() + node_feats_lig[:,:self.config.model.lig_node_dim] = lig_node_feats_init + elif self.config.train.encoder_ablation == 'protein': + node_feats_prot = node_feats_prot.zero_() + node_feats_prot[:,:self.config.model.pro_node_dim] = pro_node_feats_init + + bg_inter.ndata['h'] = self.alignfeature(bg_lig,bg_prot,node_feats_lig,node_feats_prot) + if Perturb is not None and Perturb_v == 'v_inter': + bg_inter.ndata['h'] = bg_inter.ndata['h'] + Perturb + bond_feats_inter = self.noncov_graph(bg_inter) + if ASRP: + return self.multi_head_pred_v2(bg_inter, bond_feats_inter, labels, ass_des, IC50_f, K_f) + else: + return self.multi_head_pointwise_v2(bg_inter, bond_feats_inter, labels, ass_des, IC50_f, K_f) + + def multi_head_pointwise(self, bg_inter, bond_feats_inter, labels, ass_des, IC50_f, Kd_f, Ki_f): + regression_loss_IC50, affinity_IC50, affinity_pred_IC50 = \ + self.IC50_ASRP_head.forward_pointwise(bg_inter, bond_feats_inter, ass_des, labels, IC50_f) + + regression_loss_Kd, affinity_Kd, affinity_pred_Kd = \ + self.Kd_ASRP_head.forward_pointwise(bg_inter, bond_feats_inter, ass_des, labels, Kd_f) + + regression_loss_Ki, affinity_Ki, affinity_pred_Ki = \ + self.Ki_ASRP_head.forward_pointwise(bg_inter, bond_feats_inter, ass_des, labels, Ki_f) + + return (regression_loss_IC50, regression_loss_Kd, regression_loss_Ki),\ + (affinity_pred_IC50, affinity_pred_Kd, affinity_pred_Ki), \ + (affinity_IC50, affinity_Kd, affinity_Ki) + + def multi_head_pointwise_v2(self, bg_inter, bond_feats_inter, labels, ass_des, IC50_f, K_f): + regression_loss_IC50, affinity_IC50, affinity_pred_IC50 = \ + self.IC50_ASRP_head.forward_pointwise(bg_inter, bond_feats_inter, ass_des, labels, IC50_f) + + regression_loss_K, affinity_K, affinity_pred_K = \ + self.K_ASRP_head.forward_pointwise(bg_inter, bond_feats_inter, ass_des, labels, K_f) + + return (regression_loss_IC50, regression_loss_K),\ + (affinity_pred_IC50, affinity_pred_K), \ + (affinity_IC50, affinity_K) + + + def multi_head_pred(self, bg_inter, bond_feats_inter, labels, ass_des, IC50_f, Kd_f, Ki_f): + regression_loss_IC50, ranking_loss_IC50, \ + affinity_IC50, affinity_pred_IC50, \ + relation_IC50, relation_pred_IC50 = self.IC50_ASRP_head(bg_inter, bond_feats_inter, ass_des, labels, IC50_f) + + regression_loss_Kd, ranking_loss_Kd, \ + affinity_Kd, affinity_pred_Kd, \ + relation_Kd, relation_pred_Kd = self.Kd_ASRP_head(bg_inter, bond_feats_inter, ass_des, labels, Kd_f) + + regression_loss_Ki, ranking_loss_Ki, \ + affinity_Ki, affinity_pred_Ki, \ + relation_Ki, relation_pred_Ki = self.Ki_ASRP_head(bg_inter, bond_feats_inter, ass_des, labels, Ki_f) + + + return (regression_loss_IC50, regression_loss_Kd, regression_loss_Ki),\ + (ranking_loss_IC50, ranking_loss_Kd, ranking_loss_Ki), \ + (affinity_pred_IC50, affinity_pred_Kd, affinity_pred_Ki), \ + (relation_pred_IC50, relation_pred_Kd, relation_pred_Ki), \ + (affinity_IC50, affinity_Kd, affinity_Ki), \ + (relation_IC50, relation_Kd, relation_Kd) + + def multi_head_pred_v2(self, bg_inter, bond_feats_inter, labels, ass_des, IC50_f, K_f): + regression_loss_IC50, ranking_loss_IC50, \ + affinity_IC50, affinity_pred_IC50, \ + relation_IC50, relation_pred_IC50 = self.IC50_ASRP_head(bg_inter, bond_feats_inter, ass_des, labels, IC50_f) + + regression_loss_K, ranking_loss_K, \ + affinity_K, affinity_pred_K, \ + relation_K, relation_pred_K = self.K_ASRP_head(bg_inter, bond_feats_inter, ass_des, labels, K_f) + + return (regression_loss_IC50, regression_loss_K),\ + (ranking_loss_IC50, ranking_loss_K), \ + (affinity_pred_IC50, affinity_pred_K), \ + (relation_pred_IC50, relation_pred_K), \ + (affinity_IC50, affinity_K), \ + (relation_IC50, relation_K) + + def multi_head_evaluate(self, bg_inter, bond_feats_inter, labels, ass_des, IC50_f, Kd_f, Ki_f): + if sum(IC50_f): + assert sum(Kd_f) == 0 and sum(Ki_f) == 0 + return self.IC50_ASRP_head.evaluate_mtl(bg_inter, bond_feats_inter, labels, ass_des) + elif sum(Kd_f): + assert sum(IC50_f) == 0 and sum(Ki_f) == 0 + return self.Kd_ASRP_head.evaluate_mtl(bg_inter, bond_feats_inter, labels, ass_des) + elif sum(Ki_f): + assert sum(IC50_f) == 0 and sum(Kd_f) == 0 + return self.Kd_ASRP_head.evaluate_mtl(bg_inter, bond_feats_inter, labels, ass_des) + + def alignfeature(self,bg_lig,bg_prot,node_feats_lig,node_feats_prot): + inter_feature = torch.cat((node_feats_lig,node_feats_prot)) + lig_num,prot_num = bg_lig.batch_num_nodes(),bg_prot.batch_num_nodes() + lig_start, prot_start = lig_num.cumsum(0) - lig_num, prot_num.cumsum(0) - prot_num + inter_start = lig_start + prot_start + for i in range(lig_num.shape[0]): + inter_feature[inter_start[i]:inter_start[i]+lig_num[i]] = node_feats_lig[lig_start[i]:lig_start[i]+lig_num[i]] + inter_feature[inter_start[i]+lig_num[i]:inter_start[i]+lig_num[i]+prot_num[i]] = node_feats_prot[prot_start[i]:prot_start[i]+prot_num[i]] + return inter_feature + +class interact_ablation(nn.Module): + def __init__(self, config): + super(interact_ablation, self).__init__() + + self.IC50_ASRP_head = interact_ablation_head(config) + self.K_ASRP_head = interact_ablation_head(config) + self.config = config + + def forward(self, graph_embedding, labels, IC50_f, K_f): + + regression_loss_IC50, \ + affinity_IC50, affinity_pred_IC50,= self.IC50_ASRP_head(graph_embedding, labels, IC50_f) + + regression_loss_K, \ + affinity_K, affinity_pred_K = self.K_ASRP_head(graph_embedding, labels, K_f) + + return (regression_loss_IC50, regression_loss_K),\ + (affinity_pred_IC50, affinity_pred_K), \ + (affinity_IC50, affinity_K), \ + + +class interact_ablation_head(nn.Module): + def __init__(self, config): + super(interact_ablation_head, self).__init__() + + self.FC = layers.FC(config.model.inter_out_dim * 2, config.model.fintune_fc_hidden_dim, config.model.dropout, + config.model.out_dim) + + self.regression_loss_fn = nn.MSELoss(reduce=False) + + def forward(self, graph_embedding, labels, select_flag): + affinity_pred = self.FC(graph_embedding) + + regression_loss = self.regression_loss_fn(affinity_pred, labels) # + regression_loss_select = regression_loss[select_flag].sum() + + labels_select = labels[select_flag] + + affinity_pred_select = affinity_pred[select_flag] + + return regression_loss_select, labels_select, affinity_pred_select \ No newline at end of file diff --git a/UltraFlow/runner/__init__.py b/UltraFlow/runner/__init__.py new file mode 100644 index 0000000000000000000000000000000000000000..e4a4e43565d04f315b47a39228fb31729fdfd5a0 --- /dev/null +++ b/UltraFlow/runner/__init__.py @@ -0,0 +1 @@ +from . import sbap_runner, asrp_runner, finetune_runner, reproduce_runner diff --git a/UltraFlow/runner/asrp_runner.py b/UltraFlow/runner/asrp_runner.py new file mode 100644 index 0000000000000000000000000000000000000000..47629953b460c59f774b76ccbd67ba348e742ac4 --- /dev/null +++ b/UltraFlow/runner/asrp_runner.py @@ -0,0 +1,962 @@ +import torch +import torch.nn as nn +from time import time +import os +from torch.utils.data import DataLoader +from UltraFlow import dataset, commons, losses +import numpy as np +import pandas as pd +import torch.distributed as dist +import dgl +class DefaultRunner(object): + def __init__(self,train_set, val_set, test_set, finetune_val_set, model, optimizer, scheduler, config): + self.train_set = train_set + self.val_set = val_set + self.test_set = test_set + self.finetune_val_set = finetune_val_set + self.config = config + + self.device = config.train.device + self.batch_size = self.config.train.batch_size + self._model = model + self._optimizer = optimizer + self._scheduler = scheduler + + self.best_matric = 0 + + self.start_epoch = 0 + + if self.device.type == 'cuda': + self._model = self._model.cuda(self.device) + self.get_loss_fn() + + + def save(self, checkpoint, epoch=None, ddp=False, var_list={}): + state = { + **var_list, + "model": self._model.state_dict() if not ddp else self._model.module.state_dict(), + "optimizer": self._optimizer.state_dict(), + "scheduler": self._scheduler.state_dict(), + "config": self.config + } + epoch = str(epoch) if epoch is not None else '' + checkpoint = os.path.join(checkpoint, 'checkpoint%s' % epoch) + torch.save(state, checkpoint) + + def load(self, checkpoint, epoch=None, load_optimizer=False, load_scheduler=False): + epoch = str(epoch) if epoch is not None else '' + checkpoint = os.path.join(checkpoint, 'checkpoint%s' % epoch) + print("Load checkpoint from %s" % checkpoint) + + state = torch.load(checkpoint, map_location=self.device) + self._model.load_state_dict(state["model"]) + #self._model.load_state_dict(state["model"], strict=False) + self.best_matric = state['best_matric'] + self.start_epoch = state['cur_epoch'] + 1 + + if load_optimizer: + self._optimizer.load_state_dict(state["optimizer"]) + if self.device.type == 'cuda': + for state in self._optimizer.state.values(): + for k, v in state.items(): + if isinstance(v, torch.Tensor): + state[k] = v.cuda(self.device) + + if load_scheduler: + self._scheduler.load_state_dict(state["scheduler"]) + + def get_loss_fn(self): + self.loss_fn = nn.MSELoss() + if self.config.train.pretrain_ranking_loss == 'pairwise_v2': + self.ranking_fn = losses.pair_wise_ranking_loss_v2(self.config).to(self.device) + + def trans_device(self,batch): + return [x if isinstance(x, list) else x.to(self.device) for x in batch] + + @torch.no_grad() + def evaluate_pairwsie_pdbbind(self, split, verbose=0, logger=None, visualize=True): + test_set = getattr(self, "%s_set" % split) + dataloader = DataLoader(test_set, batch_size=self.config.train.batch_size, + shuffle=False, collate_fn=dataset.collate_pdbbind_affinity_multi_task_v2, + num_workers=self.config.train.num_workers) + + y_preds, y_preds_IC50, y_preds_K = torch.tensor([]).to(self.device), torch.tensor([]).to( + self.device), torch.tensor([]).to(self.device) + y, y_IC50, y_K = torch.tensor([]).to(self.device), torch.tensor([]).to(self.device), torch.tensor([]).to(self.device) + + eval_start = time() + model = self._model + model.eval() + for batch in dataloader: + if self.device.type == "cuda": + batch = self.trans_device(batch) + + if self.config.train.encoder_ablation != 'interact': + (regression_loss_IC50, regression_loss_K), \ + (affinity_pred_IC50, affinity_pred_K), \ + (affinity_IC50, affinity_K) = model(batch, ASRP=False) + else: + node_feats_lig, node_feats_pro = model(batch, ASRP=False) + bg_lig, bg_prot, bg_inter, labels, _, ass_des, IC50_f, K_f = batch + bg_lig.ndata['h'] = node_feats_lig + bg_prot.ndata['h'] = node_feats_pro + lig_g_feats = dgl.readout_nodes(bg_lig, 'h', op=self.config.train.interact_ablate_op) + pro_g_feats = dgl.readout_nodes(bg_prot, 'h', op=self.config.train.interact_ablate_op) + complex_feats = torch.cat([lig_g_feats, pro_g_feats], dim=1) + + (regression_loss_IC50, regression_loss_K), \ + (affinity_pred_IC50, affinity_pred_K), \ + (affinity_IC50, affinity_K) = self.interact_ablation_model(complex_feats, labels, IC50_f, K_f) + + affinity_pred = torch.cat([affinity_pred_IC50, affinity_pred_K], dim=0) + affinity = torch.cat([affinity_IC50, affinity_K], dim=0) + + y_preds_IC50 = torch.cat([y_preds_IC50, affinity_pred_IC50]) + y_preds_K = torch.cat([y_preds_K, affinity_pred_K]) + y_preds = torch.cat([y_preds, affinity_pred]) + + y_IC50 = torch.cat([y_IC50, affinity_IC50]) + y_K = torch.cat([y_K, affinity_K]) + y = torch.cat([y, affinity]) + + metics_dict = commons.get_sbap_regression_metric_dict(np.array(y.cpu()), np.array(y_preds.cpu())) + result_str = commons.get_matric_output_str(metics_dict) + result_str = f'{split} total ' + result_str + + if len(y_IC50) > 0: + metics_dict_IC50 = commons.get_sbap_regression_metric_dict(np.array(y_IC50.cpu()), + np.array(y_preds_IC50.cpu())) + result_str_IC50 = commons.get_matric_output_str(metics_dict_IC50) + result_str_IC50 = f'| IC50 ' + result_str_IC50 + result_str += result_str_IC50 + + if len(y_K) > 0: + metics_dict_K = commons.get_sbap_regression_metric_dict(np.array(y_K.cpu()), np.array(y_preds_K.cpu())) + result_str_K = commons.get_matric_output_str(metics_dict_K) + result_str_K = f'| K ' + result_str_K + result_str += result_str_K + + result_str += 'Time: %.4f' % (time() - eval_start) + if verbose: + if logger is not None: + logger.info(result_str) + else: + print(result_str) + return metics_dict['RMSE'], metics_dict['MAE'], metics_dict['SD'], metics_dict['Pearson'], metics_dict['Spearman'] + + @torch.no_grad() + def evaluate_pairwsie(self, split, verbose=0, logger=None, visualize=True): + """ + Evaluate the model. + Parameters: + split (str): split to evaluate. Can be ``train``, ``val`` or ``test``. + """ + if split not in ['train', 'val', 'test']: + raise ValueError('split should be either train, val, or test.') + + test_set = getattr(self, "%s_set" % split) + + relation_preds = torch.tensor([]).to(self.device) + relations = torch.tensor([]).to(self.device) + y_preds = torch.tensor([]).to(self.device) + ys = torch.tensor([]).to(self.device) + eval_start = time() + model = self._model + model.eval() + for batch in test_set: + if self.device.type == "cuda": + batch = self.trans_device(batch) + + y_pred, x_output, ranking_assay_embedding = model(batch) + + n = x_output.shape[0] + pair_a_index, pair_b_index = [], [] + for i in range(n): + pair_a_index.extend([i] * (n - 1)) + pair_b_index.extend([j for j in range(n) if i != j]) + + pair_index = pair_a_index + pair_b_index + + _, relation, relation_pred = self.ranking_fn(x_output[pair_index], batch[-3][pair_index], ranking_assay_embedding[pair_index]) + + relation_preds = torch.cat([relation_preds, relation_pred]) + relations = torch.cat([relations, relation]) + + y_preds = torch.cat([y_preds, y_pred]) + ys = torch.cat([ys, batch[-3]]) + + acc = (sum(relation_preds == relations) / (len(relation_preds))).cpu().item() + result_str = 'valid acc: {:.4f}'.format(acc) + + np_y = np.array(ys.cpu()) + np_f = np.array(y_preds.cpu()) + regression_metrics_dict = commons.get_sbap_regression_metric_dict(np_y, np_f) + regression_result_str = commons.get_matric_output_str(regression_metrics_dict) + result_str += regression_result_str + + result_str += ' | Time: %.4f'%(time() - eval_start) + + if verbose: + if logger is not None: + logger.info(result_str) + else: + print(result_str) + + return acc + + @torch.no_grad() + def evaluate_pointwise(self, split, verbose=0, logger=None, visualize=True): + """ + Evaluate the model. + Parameters: + split (str): split to evaluate. Can be ``train``, ``val`` or ``test``. + """ + if split not in ['train', 'val', 'test']: + raise ValueError('split should be either train, val, or test.') + + test_set = getattr(self, "%s_set" % split) + + relation_preds = torch.tensor([]).to(self.device) + relations = torch.tensor([]).to(self.device) + y_preds = torch.tensor([]).to(self.device) + ys = torch.tensor([]).to(self.device) + eval_start = time() + model = self._model + model.eval() + for batch in test_set: + if self.device.type == "cuda": + batch = self.trans_device(batch) + + y_pred, x_output, _ = model(batch) + + n = x_output.shape[0] + pair_a_index, pair_b_index = [], [] + for i in range(n): + pair_a_index.extend([i] * (n - 1)) + pair_b_index.extend([j for j in range(n) if i != j]) + + pair_index = pair_a_index + pair_b_index + + score_pred = y_pred[pair_index] + score_target = batch[-3][pair_index] + + batch_repeat_num = len(score_pred) + batch_size = batch_repeat_num // 2 + pred_A, targe_A, pred_B, target_B = score_pred[:batch_size], score_target[:batch_size], score_pred[batch_size:], score_target[batch_size:] + + relation_pred = torch.zeros(pred_A.size(), dtype=torch.long, device=pred_A.device) + relation_pred[(pred_A - pred_B) > 0.0] = 1 + + relation = torch.zeros(targe_A.size(), dtype=torch.long, device=targe_A.device) + relation[(targe_A - target_B) > 0.0] = 1 + + relation_preds = torch.cat([relation_preds, relation_pred]) + relations = torch.cat([relations, relation]) + + y_preds = torch.cat([y_preds, y_pred]) + ys = torch.cat([ys, batch[-3]]) + + acc = (sum(relation_preds == relations) / (len(relation_preds))).cpu().item() + result_str = 'valid acc: {:.4f}'.format(acc) + + np_y = np.array(ys.cpu()) + np_f = np.array(y_preds.cpu()) + regression_metrics_dict = commons.get_sbap_regression_metric_dict(np_y, np_f) + regression_result_str = commons.get_matric_output_str(regression_metrics_dict) + result_str += regression_result_str + + result_str += ' | Time: %.4f'%(time() - eval_start) + + if verbose: + if logger is not None: + logger.info(result_str) + else: + print(result_str) + + return acc, regression_metrics_dict['RMSE'] + + def train(self, ddp=False): + if self.config.train.pretrain_sampling_method == 'pairwise_v1': + if not self.config.train.multi_task: + print('begin pairwise_v1 training') + self.train_pairwise_v1(ddp=ddp) + elif self.config.train.multi_task == 'IC50KdKi': + print('begin pairwise_v1 multi-task training IC50/Kd/Ki') + self.train_pairwise_v1_multi_task(ddp=ddp) + elif self.config.train.multi_task == 'IC50K': + print('begin pairwise_v1 multi-task training IC50/K') + self.train_pairwise_v1_multi_task_v2(ddp=ddp) + + elif self.config.train.pretrain_sampling_method == 'pointwise': + if not self.config.train.multi_task: + print('begin pointwise training') + self.train_pointwise(ddp=ddp) + elif self.config.train.multi_task == 'IC50KdKi': + print('begin pointwise multi-task training IC50/Kd/Ki') + self.train_pointwise_multi_task(ddp=ddp) + elif self.config.train.multi_task == 'IC50K': + print('begin pointwise multi-task training IC50/K') + self.train_pointwise_multi_task_v2(ddp=ddp) + + def train_pairwise_v1(self, verbose=1, ddp=False): + self.logger = self.config.logger + train_start = time() + + num_epochs = self.config.train.pretrain_epochs + + if ddp and self.config.train.use_memory_efficient_dataset != 'v1': + train_sampler = torch.utils.data.distributed.DistributedSampler(self.train_set) + dataloader = DataLoader(self.train_set, batch_size=self.config.train.batch_size, drop_last=True, + collate_fn=dataset.collate_affinity_pair_wise, + num_workers=self.config.train.num_workers, + sampler=train_sampler) + else: + dataloader = DataLoader(self.train_set, batch_size=self.config.train.batch_size, drop_last=True, + shuffle=self.config.train.shuffle, collate_fn=dataset.collate_affinity_pair_wise, + num_workers=self.config.train.num_workers) + + + model = self._model + if self.logger is not None: + self.logger.info(self.config) + self.logger.info('trainable params in model: {:.2f}M'.format( sum(p.numel() for p in model.parameters() if p.requires_grad) / 1e6)) + self.logger.info('start training...') + train_losses = [] + val_matric = [] + best_matric = self.best_matric + best_loss = 1000000 + start_epoch = self.start_epoch + + early_stop = 0 + + for epoch in range(num_epochs): + # train + model.train() + epoch_start = time() + batch_losses, batch_regression_losses, batch_ranking_losses = [], [], [] + batch_cnt = 0 + + if ddp and self.config.train.use_memory_efficient_dataset != 'v1': + dataloader.sampler.set_epoch(epoch) + + for batch in dataloader: + batch_cnt += 1 + if self.device.type == "cuda": + batch = self.trans_device(batch) + + y_pred, x_output, ranking_assay_embedding = model(batch) + + y_pred_num = len(y_pred) + assert y_pred_num % 2 == 0 + + if self.config.train.pairwise_two_tower_regression_loss: + regression_loss = self.loss_fn(y_pred, batch[-3]) + else: + regression_loss = self.loss_fn(y_pred[:y_pred_num // 2], batch[-3][:y_pred_num // 2]) + + ranking_loss, _, _ = self.ranking_fn(x_output, batch[-3], ranking_assay_embedding) + + pretrain_loss = self.config.train.pretrain_ranking_loss_lambda * ranking_loss +\ + self.config.train.pretrain_regression_loss_lambda * regression_loss + + if not pretrain_loss.requires_grad: + raise RuntimeError("loss doesn't require grad") + + self._optimizer.zero_grad() + pretrain_loss.backward() + self._optimizer.step() + + batch_ranking_losses.append(self.config.train.pretrain_ranking_loss_lambda * ranking_loss.item()) + batch_regression_losses.append(self.config.train.pretrain_regression_loss_lambda * regression_loss.item()) + batch_losses.append(pretrain_loss.item()) + + train_losses.append(sum(batch_losses)) + + if self.logger is not None: + self.logger.info('Epoch: %d | Pretrain Loss: %.4f | Regression Loss: %.4f | Ranking Loss: %.4f | Lr: %.4f | Time: %.4f' % ( + epoch + start_epoch, sum(batch_losses), sum(batch_regression_losses), sum(batch_ranking_losses), self._optimizer.param_groups[0]['lr'], time() - epoch_start)) + + + if (not ddp) or (ddp and dist.get_rank() == 0): + # evaluate + if self.config.train.eval: + eval_acc = self.evaluate_pairwsie('val', verbose=1, logger=self.logger) + val_matric.append(eval_acc) + + if val_matric[-1] > best_matric: + early_stop = 0 + best_matric = val_matric[-1] + if self.config.train.save: + print('saving checkpoint') + val_list = { + 'cur_epoch': epoch + start_epoch, + 'best_matric': best_matric, + } + self.save(self.config.train.save_path, epoch + start_epoch, ddp, val_list) + + + if self.config.train.scheduler.type == "plateau": + self._scheduler.step(train_losses[-1]) + else: + self._scheduler.step() + + val_list = { + 'cur_epoch': epoch + start_epoch, + 'best_matric': best_matric, + } + + self.save(self.config.train.save_path, 'latest', ddp, val_list) + + if sum(batch_losses) < best_loss: + best_loss = sum(batch_losses) + self.save(self.config.train.save_path, 'best_loss', ddp, val_list) + + + torch.cuda.empty_cache() + if epoch % self.config.train.pretrain_regression_loss_lambda_degrade_epoch == 0: + self.config.train.pretrain_regression_loss_lambda *= self.config.train.pretrain_regression_loss_lambda_degrade_ratio + + self.best_matric = best_matric + self.start_epoch = start_epoch + num_epochs + print('optimization finished.') + print('Total time elapsed: %.5fs' % (time() - train_start)) + + def train_pairwise_v1_multi_task(self, verbose=1, ddp=False): + self.logger = self.config.logger + train_start = time() + + num_epochs = self.config.train.pretrain_epochs + + if ddp and self.config.train.use_memory_efficient_dataset != 'v1': + train_sampler = torch.utils.data.distributed.DistributedSampler(self.train_set) + dataloader = DataLoader(self.train_set, batch_size=self.config.train.batch_size, drop_last=True, + collate_fn=dataset.collate_affinity_pair_wise_multi_task, + num_workers=self.config.train.num_workers, + sampler=train_sampler) + else: + dataloader = DataLoader(self.train_set, batch_size=self.config.train.batch_size, drop_last=True, + shuffle=self.config.train.shuffle, collate_fn=dataset.collate_affinity_pair_wise_multi_task, + num_workers=self.config.train.num_workers) + + + model = self._model + if self.logger is not None: + self.logger.info(self.config) + self.logger.info('trainable params in model: {:.2f}M'.format( sum(p.numel() for p in model.parameters() if p.requires_grad) / 1e6)) + self.logger.info('start training...') + train_losses = [] + val_matric = [] + best_matric = self.best_matric + best_loss = 1000000 + start_epoch = self.start_epoch + + early_stop = 0 + + for epoch in range(num_epochs): + # train + model.train() + epoch_start = time() + batch_losses, batch_regression_losses, batch_ranking_losses = [], [], [] + batch_regression_ic50_losses, batch_regression_kd_losses, batch_regression_ki_losses = [], [], [] + batch_ranking_ic50_losses, batch_ranking_kd_losses, batch_ranking_ki_losses = [], [], [] + batch_cnt = 0 + + if ddp and self.config.train.use_memory_efficient_dataset != 'v1': + dataloader.sampler.set_epoch(epoch) + + for batch in dataloader: + batch_cnt += 1 + if self.device.type == "cuda": + batch = self.trans_device(batch) + + (regression_loss_IC50, regression_loss_Kd, regression_loss_Ki), \ + (ranking_loss_IC50, ranking_loss_Kd, ranking_loss_Ki), \ + (affinity_pred_IC50, affinity_pred_Kd, affinity_pred_Ki), \ + (relation_pred_IC50, relation_pred_Kd, relation_pred_Ki), \ + (affinity_IC50, affinity_Kd, affinity_Ki), \ + (relation_IC50, relation_Kd, relation_Kd) = model(batch) + + regression_loss = self.config.train.pretrain_mtl_IC50_lambda * regression_loss_IC50 + \ + self.config.train.pretrain_mtl_Kd_lambda * regression_loss_Kd + \ + self.config.train.pretrain_mtl_Ki_lambda * regression_loss_Ki + + ranking_loss = self.config.train.pretrain_mtl_IC50_lambda * ranking_loss_IC50 + \ + self.config.train.pretrain_mtl_Kd_lambda * ranking_loss_Kd + \ + self.config.train.pretrain_mtl_Kd_lambda * ranking_loss_Ki + + + pretrain_loss = self.config.train.pretrain_ranking_loss_lambda * ranking_loss +\ + self.config.train.pretrain_regression_loss_lambda * regression_loss + + if not pretrain_loss.requires_grad: + raise RuntimeError("loss doesn't require grad") + + self._optimizer.zero_grad() + pretrain_loss.backward() + self._optimizer.step() + + batch_ranking_losses.append(self.config.train.pretrain_ranking_loss_lambda * ranking_loss.item()) + batch_regression_losses.append(self.config.train.pretrain_regression_loss_lambda * regression_loss.item()) + batch_losses.append(pretrain_loss.item()) + + batch_regression_ic50_losses.append(self.config.train.pretrain_mtl_IC50_lambda * regression_loss_IC50.item()) + batch_regression_kd_losses.append(self.config.train.pretrain_mtl_Kd_lambda * regression_loss_Kd.item()) + batch_regression_ki_losses.append(self.config.train.pretrain_mtl_Ki_lambda * regression_loss_Ki.item()) + + batch_ranking_ic50_losses.append(self.config.train.pretrain_mtl_IC50_lambda * ranking_loss_IC50.item()) + batch_ranking_kd_losses.append(self.config.train.pretrain_mtl_Kd_lambda * ranking_loss_Kd.item()) + batch_ranking_ki_losses.append(self.config.train.pretrain_mtl_Ki_lambda * ranking_loss_Ki.item()) + + train_losses.append(sum(batch_losses)) + + if self.logger is not None: + self.logger.info('Epoch: %d | Pretrain Loss: %.4f | Regression Loss: %.4f | Ranking Loss: %.4f | ' + 'Regression IC50 Loss: %.4f | Regression Kd Loss: %.4f | Regression Ki Loss: %.4f | ' + 'Ranking IC50 Loss: %.4f | Ranking Kd Loss: %.4f | Ranking Ki Loss: %.4f | Lr: %.4f | Time: %.4f' % ( + epoch + start_epoch, sum(batch_losses), sum(batch_regression_losses), sum(batch_ranking_losses), + sum(batch_regression_ic50_losses), sum(batch_regression_kd_losses), sum(batch_regression_ki_losses), + sum(batch_ranking_ic50_losses), sum(batch_ranking_kd_losses), sum(batch_ranking_ki_losses), + self._optimizer.param_groups[0]['lr'], time() - epoch_start)) + + + if (not ddp) or (ddp and dist.get_rank() == 0): + if self.config.train.scheduler.type == "plateau": + self._scheduler.step(train_losses[-1]) + else: + self._scheduler.step() + + val_list = { + 'cur_epoch': epoch + start_epoch, + 'best_matric': best_matric, + } + + self.save(self.config.train.save_path, 'latest', ddp, val_list) + + torch.cuda.empty_cache() + if epoch % self.config.train.pretrain_regression_loss_lambda_degrade_epoch == 0: + self.config.train.pretrain_regression_loss_lambda *= self.config.train.pretrain_regression_loss_lambda_degrade_ratio + + self.best_matric = best_matric + self.start_epoch = start_epoch + num_epochs + print('optimization finished.') + print('Total time elapsed: %.5fs' % (time() - train_start)) + + def train_pairwise_v1_multi_task_v2(self, verbose=1, ddp=False): + self.logger = self.config.logger + train_start = time() + + num_epochs = self.config.train.pretrain_epochs + + if ddp and self.config.train.use_memory_efficient_dataset != 'v1': + train_sampler = torch.utils.data.distributed.DistributedSampler(self.train_set) + dataloader = DataLoader(self.train_set, batch_size=self.config.train.batch_size, drop_last=True, + collate_fn=dataset.collate_affinity_pair_wise_multi_task_v2, + num_workers=self.config.train.num_workers, + sampler=train_sampler) + else: + dataloader = DataLoader(self.train_set, batch_size=self.config.train.batch_size, drop_last=True, + shuffle=self.config.train.shuffle, collate_fn=dataset.collate_affinity_pair_wise_multi_task_v2, + num_workers=self.config.train.num_workers) + + + model = self._model + if self.logger is not None: + self.logger.info(self.config) + self.logger.info('trainable params in model: {:.2f}M'.format( sum(p.numel() for p in model.parameters() if p.requires_grad) / 1e6)) + self.logger.info('start training...') + train_losses = [] + val_matric = [] + best_matric = self.best_matric + best_loss = 1000000 + start_epoch = self.start_epoch + + early_stop = 0 + + for epoch in range(num_epochs): + # train + model.train() + epoch_start = time() + batch_losses, batch_regression_losses, batch_ranking_losses = [], [], [] + batch_regression_ic50_losses, batch_regression_k_losses = [], [] + batch_ranking_ic50_losses, batch_ranking_k_losses = [], [] + batch_cnt = 0 + + if ddp and self.config.train.use_memory_efficient_dataset != 'v1': + dataloader.sampler.set_epoch(epoch) + + for batch in dataloader: + batch_cnt += 1 + if self.device.type == "cuda": + batch = self.trans_device(batch) + + (regression_loss_IC50, regression_loss_K), \ + (ranking_loss_IC50, ranking_loss_K), \ + (affinity_pred_IC50, affinity_pred_K), \ + (relation_pred_IC50, relation_pred_K), \ + (affinity_IC50, affinity_K), \ + (relation_IC50, relation_K) = model(batch) + + regression_loss = self.config.train.pretrain_mtl_IC50_lambda * regression_loss_IC50 + \ + self.config.train.pretrain_mtl_K_lambda * regression_loss_K + + ranking_loss = self.config.train.pretrain_mtl_IC50_lambda * ranking_loss_IC50 + \ + self.config.train.pretrain_mtl_Kd_lambda * ranking_loss_K + + pretrain_loss = self.config.train.pretrain_ranking_loss_lambda * ranking_loss +\ + self.config.train.pretrain_regression_loss_lambda * regression_loss + + if not pretrain_loss.requires_grad: + raise RuntimeError("loss doesn't require grad") + + self._optimizer.zero_grad() + pretrain_loss.backward() + self._optimizer.step() + + batch_ranking_losses.append(self.config.train.pretrain_ranking_loss_lambda * ranking_loss.item()) + batch_regression_losses.append(self.config.train.pretrain_regression_loss_lambda * regression_loss.item()) + batch_losses.append(pretrain_loss.item()) + + batch_regression_ic50_losses.append(self.config.train.pretrain_mtl_IC50_lambda * regression_loss_IC50.item()) + batch_regression_k_losses.append(self.config.train.pretrain_mtl_Kd_lambda * regression_loss_K.item()) + + batch_ranking_ic50_losses.append(self.config.train.pretrain_mtl_IC50_lambda * ranking_loss_IC50.item()) + batch_ranking_k_losses.append(self.config.train.pretrain_mtl_Kd_lambda * ranking_loss_K.item()) + + train_losses.append(sum(batch_losses)) + + if self.logger is not None: + self.logger.info('Epoch: %d | Pretrain Loss: %.4f | Regression Loss: %.4f | Ranking Loss: %.4f | ' + 'Regression IC50 Loss: %.4f | Regression K Loss: %.4f | ' + 'Ranking IC50 Loss: %.4f | Ranking K Loss: %.4f | Lr: %.4f | Time: %.4f' % ( + epoch + start_epoch, sum(batch_losses), sum(batch_regression_losses), sum(batch_ranking_losses), + sum(batch_regression_ic50_losses), sum(batch_regression_k_losses), + sum(batch_ranking_ic50_losses), sum(batch_ranking_k_losses), + self._optimizer.param_groups[0]['lr'], time() - epoch_start)) + + + if (not ddp) or (ddp and dist.get_rank() == 0): + if self.config.train.scheduler.type == "plateau": + self._scheduler.step(train_losses[-1]) + else: + self._scheduler.step() + + val_list = { + 'cur_epoch': epoch + start_epoch, + 'best_matric': best_matric, + } + + self.save(self.config.train.save_path, 'latest', ddp, val_list) + + # evaluate + if self.config.train.eval: + eval_rmse = self.evaluate_pairwsie_pdbbind('finetune_val', verbose=1, logger=self.logger) + val_matric.append(eval_rmse[-1]) + + if val_matric[-1] > best_matric: + best_matric = val_matric[-1] + if self.config.train.save: + print('saving checkpoint') + val_list = { + 'cur_epoch': epoch + start_epoch, + 'best_matric': best_matric, + } + self.save(self.config.train.save_path, f'best_finetune_valid', ddp, val_list) + + torch.cuda.empty_cache() + if epoch % self.config.train.pretrain_regression_loss_lambda_degrade_epoch == 0: + self.config.train.pretrain_regression_loss_lambda *= self.config.train.pretrain_regression_loss_lambda_degrade_ratio + + self.best_matric = best_matric + self.start_epoch = start_epoch + num_epochs + print('optimization finished.') + print('Total time elapsed: %.5fs' % (time() - train_start)) + + def train_pointwise(self, verbose=1, ddp=False): + self.logger = self.config.logger + train_start = time() + num_epochs = self.config.train.pretrain_epochs + + if ddp and self.config.train.use_memory_efficient_dataset != 'v1': + train_sampler = torch.utils.data.distributed.DistributedSampler(self.train_set) + dataloader = DataLoader(self.train_set, batch_size=self.config.train.batch_size, + collate_fn=dataset.collate_pdbbind_affinity, + num_workers=self.config.train.num_workers, drop_last=True, + sampler=train_sampler) + else: + dataloader = DataLoader(self.train_set, batch_size=self.config.train.batch_size, + shuffle=self.config.train.shuffle, collate_fn=dataset.collate_pdbbind_affinity, + num_workers=self.config.train.num_workers, drop_last=True) + + model = self._model + if self.logger is not None: + self.logger.info(self.config) + self.logger.info('trainable params in model: {:.2f}M'.format( sum(p.numel() for p in model.parameters() if p.requires_grad) / 1e6)) + self.logger.info('start training...') + + train_losses = [] + val_matric = [] + best_matric = self.best_matric + best_loss = 1000000 + start_epoch = self.start_epoch + early_stop = 0 + + for epoch in range(num_epochs): + # train + model.train() + epoch_start = time() + batch_losses, batch_regression_losses = [], [] + + if ddp and self.config.train.use_memory_efficient_dataset != 'v1': + dataloader.sampler.set_epoch(epoch) + + for batch in dataloader: + if self.device.type == "cuda": + batch = self.trans_device(batch) + + y_pred, x_output, _ = model(batch) + regression_loss = self.loss_fn(y_pred, batch[-3]) + + pretrain_loss = regression_loss + + if not pretrain_loss.requires_grad: + raise RuntimeError("loss doesn't require grad") + + self._optimizer.zero_grad() + pretrain_loss.backward() + self._optimizer.step() + + batch_losses.append(pretrain_loss.item()) + batch_regression_losses.append(regression_loss.item()) + + train_losses.append(sum(batch_losses)) + + if self.logger is not None: + self.logger.info('Epoch: %d | Pretrain Loss: %.4f | Regression Loss: %.4f | Ranking Loss: %.4f | Lr: %.4f | Time: %.4f' % ( + epoch + start_epoch, sum(batch_losses), sum(batch_regression_losses), 0.0, self._optimizer.param_groups[0]['lr'], time() - epoch_start)) + + if (not ddp) or (ddp and dist.get_rank() == 0): + # evaluate + if self.config.train.eval: + eval_acc, eval_rmse = self.evaluate_pointwise('val', verbose=1, logger=self.logger) + val_matric.append(eval_acc) + + if self.config.train.scheduler.type == "plateau": + self._scheduler.step(train_losses[-1]) + else: + self._scheduler.step() + + val_list = { + 'cur_epoch': epoch + start_epoch, + 'best_matric': best_matric, + } + + self.save(self.config.train.save_path, 'latest', ddp, val_list) + + if sum(batch_losses) < best_loss: + best_loss = sum(batch_losses) + self.save(self.config.train.save_path, 'best_loss', ddp, val_list) + + if val_matric[-1] > best_matric: + best_matric = val_matric[-1] + if self.config.train.save: + print('saving checkpoint') + val_list = { + 'cur_epoch': epoch + start_epoch, + 'best_matric': best_matric, + } + self.save(self.config.train.save_path, epoch + start_epoch, ddp, val_list) + + torch.cuda.empty_cache() + if epoch % self.config.train.pretrain_regression_loss_lambda_degrade_epoch == 0: + self.config.train.pretrain_regression_loss_lambda *= self.config.train.pretrain_regression_loss_lambda_degrade_ratio + + self.best_matric = best_matric + self.start_epoch = start_epoch + num_epochs + print('optimization finished.') + print('Total time elapsed: %.5fs' % (time() - train_start)) + + def train_pointwise_multi_task(self, verbose=1, ddp=False): + self.logger = self.config.logger + train_start = time() + num_epochs = self.config.train.pretrain_epochs + + if ddp and self.config.train.use_memory_efficient_dataset != 'v1': + train_sampler = torch.utils.data.distributed.DistributedSampler(self.train_set) + dataloader = DataLoader(self.train_set, batch_size=self.config.train.batch_size, + collate_fn=dataset.collate_pdbbind_affinity_multi_task, + num_workers=self.config.train.num_workers, drop_last=True, + sampler=train_sampler) + else: + dataloader = DataLoader(self.train_set, batch_size=self.config.train.batch_size, + shuffle=self.config.train.shuffle, collate_fn=dataset.collate_pdbbind_affinity_multi_task, + num_workers=self.config.train.num_workers, drop_last=True) + + model = self._model + if self.logger is not None: + self.logger.info(self.config) + self.logger.info('trainable params in model: {:.2f}M'.format( sum(p.numel() for p in model.parameters() if p.requires_grad) / 1e6)) + self.logger.info('start training...') + + train_losses = [] + val_matric = [] + best_matric = self.best_matric + best_loss = 1000000 + start_epoch = self.start_epoch + early_stop = 0 + + for epoch in range(num_epochs): + # train + model.train() + epoch_start = time() + batch_losses, batch_regression_losses = [], [] + batch_regression_ic50_losses, batch_regression_kd_losses, batch_regression_ki_losses = [], [], [] + if ddp and self.config.train.use_memory_efficient_dataset != 'v1': + dataloader.sampler.set_epoch(epoch) + + for batch in dataloader: + if self.device.type == "cuda": + batch = self.trans_device(batch) + + (regression_loss_IC50, regression_loss_Kd, regression_loss_Ki), \ + (affinity_pred_IC50, affinity_pred_Kd, affinity_pred_Ki), \ + (affinity_IC50, affinity_Kd, affinity_Ki) = model(batch, ASRP=False) + + pretrain_loss = self.config.train.pretrain_mtl_IC50_lambda * regression_loss_IC50 + \ + self.config.train.pretrain_mtl_Kd_lambda * regression_loss_Kd + \ + self.config.train.pretrain_mtl_Ki_lambda * regression_loss_Ki + + if not pretrain_loss.requires_grad: + raise RuntimeError("loss doesn't require grad") + + self._optimizer.zero_grad() + pretrain_loss.backward() + self._optimizer.step() + + batch_losses.append(pretrain_loss.item()) + batch_regression_ic50_losses.append(self.config.train.pretrain_mtl_IC50_lambda * regression_loss_IC50.item()) + batch_regression_kd_losses.append(self.config.train.pretrain_mtl_Kd_lambda * regression_loss_Kd.item()) + batch_regression_ki_losses.append(self.config.train.pretrain_mtl_Ki_lambda * regression_loss_Ki.item()) + + train_losses.append(sum(batch_losses)) + + if self.logger is not None: + self.logger.info('Epoch: %d | Pretrain Loss: %.4f | ' + 'Regression IC50 Loss: %.4f | Regression Kd Loss: %.4f | Regression Ki Loss: %.4f | ' + 'Lr: %.4f | Time: %.4f' % ( + epoch + start_epoch, sum(batch_losses), + sum(batch_regression_ic50_losses), sum(batch_regression_kd_losses), sum(batch_regression_ki_losses), + self._optimizer.param_groups[0]['lr'], time() - epoch_start)) + + if (not ddp) or (ddp and dist.get_rank() == 0): + if self.config.train.scheduler.type == "plateau": + self._scheduler.step(train_losses[-1]) + else: + self._scheduler.step() + + val_list = { + 'cur_epoch': epoch + start_epoch, + 'best_matric': best_matric, + } + + self.save(self.config.train.save_path, 'latest', ddp, val_list) + + torch.cuda.empty_cache() + if epoch % self.config.train.pretrain_regression_loss_lambda_degrade_epoch == 0: + self.config.train.pretrain_regression_loss_lambda *= self.config.train.pretrain_regression_loss_lambda_degrade_ratio + + self.best_matric = best_matric + self.start_epoch = start_epoch + num_epochs + print('optimization finished.') + print('Total time elapsed: %.5fs' % (time() - train_start)) + + def train_pointwise_multi_task_v2(self, verbose=1, ddp=False): + self.logger = self.config.logger + train_start = time() + num_epochs = self.config.train.pretrain_epochs + + if ddp and self.config.train.use_memory_efficient_dataset != 'v1': + train_sampler = torch.utils.data.distributed.DistributedSampler(self.train_set) + dataloader = DataLoader(self.train_set, batch_size=self.config.train.batch_size, + collate_fn=dataset.collate_pdbbind_affinity_multi_task_v2, + num_workers=self.config.train.num_workers, drop_last=True, + sampler=train_sampler) + else: + dataloader = DataLoader(self.train_set, batch_size=self.config.train.batch_size, + shuffle=self.config.train.shuffle, collate_fn=dataset.collate_pdbbind_affinity_multi_task_v2, + num_workers=self.config.train.num_workers, drop_last=True) + + model = self._model + if self.logger is not None: + self.logger.info(self.config) + self.logger.info('trainable params in model: {:.2f}M'.format( sum(p.numel() for p in model.parameters() if p.requires_grad) / 1e6)) + self.logger.info('start training...') + + train_losses = [] + val_matric = [] + best_matric = self.best_matric + best_loss = 1000000 + start_epoch = self.start_epoch + early_stop = 0 + + for epoch in range(num_epochs): + # train + model.train() + epoch_start = time() + batch_losses, batch_regression_losses = [], [] + batch_regression_ic50_losses, batch_regression_k_losses = [], [] + if ddp and self.config.train.use_memory_efficient_dataset != 'v1': + dataloader.sampler.set_epoch(epoch) + + for batch in dataloader: + if self.device.type == "cuda": + batch = self.trans_device(batch) + + (regression_loss_IC50, regression_loss_K), \ + (affinity_pred_IC50, affinity_pred_K), \ + (affinity_IC50, affinity_K) = model(batch, ASRP=False) + + pretrain_loss = self.config.train.pretrain_mtl_IC50_lambda * regression_loss_IC50 + \ + self.config.train.pretrain_mtl_K_lambda * regression_loss_K + + if not pretrain_loss.requires_grad: + raise RuntimeError("loss doesn't require grad") + + self._optimizer.zero_grad() + pretrain_loss.backward() + self._optimizer.step() + + batch_losses.append(pretrain_loss.item()) + batch_regression_ic50_losses.append(self.config.train.pretrain_mtl_IC50_lambda * regression_loss_IC50.item()) + batch_regression_k_losses.append(self.config.train.pretrain_mtl_K_lambda * regression_loss_K.item()) + + train_losses.append(sum(batch_losses)) + + if self.logger is not None: + self.logger.info('Epoch: %d | Pretrain Loss: %.4f | ' + 'Regression IC50 Loss: %.4f | Regression K Loss: %.4f | ' + 'Lr: %.4f | Time: %.4f' % ( + epoch + start_epoch, sum(batch_losses), + sum(batch_regression_ic50_losses), sum(batch_regression_k_losses), + self._optimizer.param_groups[0]['lr'], time() - epoch_start)) + + if (not ddp) or (ddp and dist.get_rank() == 0): + if self.config.train.scheduler.type == "plateau": + self._scheduler.step(train_losses[-1]) + else: + self._scheduler.step() + + val_list = { + 'cur_epoch': epoch + start_epoch, + 'best_matric': best_matric, + } + + self.save(self.config.train.save_path, 'latest', ddp, val_list) + + torch.cuda.empty_cache() + if epoch % self.config.train.pretrain_regression_loss_lambda_degrade_epoch == 0: + self.config.train.pretrain_regression_loss_lambda *= self.config.train.pretrain_regression_loss_lambda_degrade_ratio + + self.best_matric = best_matric + self.start_epoch = start_epoch + num_epochs + print('optimization finished.') + print('Total time elapsed: %.5fs' % (time() - train_start)) \ No newline at end of file diff --git a/UltraFlow/runner/finetune_runner.py b/UltraFlow/runner/finetune_runner.py new file mode 100644 index 0000000000000000000000000000000000000000..6d7bbc9f3620281aa3918dd3731658d1150fe74d --- /dev/null +++ b/UltraFlow/runner/finetune_runner.py @@ -0,0 +1,576 @@ +import dgl +import torch +import torch.nn as nn +from time import time +import os +from torch.utils.data import DataLoader +from UltraFlow import dataset, commons, losses, models +import numpy as np +import pandas as pd +from .utils import flag_sbap + +class DefaultRunner(object): + def __init__(self,train_set, val_set, test_set, csar_set, model, optimizer, scheduler, config, + interact_ablation_model=None): + self.train_set = train_set + self.val_set = val_set + self.test_set = test_set + self.csar_set = csar_set + self.config = config + + self.device = config.train.device + self.batch_size = self.config.train.batch_size + self._model = model + self._optimizer = optimizer + self._scheduler = scheduler + + self.best_matric = 100 + self.start_epoch = 0 + + if self.device.type == 'cuda': + self._model = self._model.cuda(self.device) + self.get_loss_fn() + + self.finetune_new_affinity_head = config.train.finetune_new_affinity_head + if self.finetune_new_affinity_head: + self.get_new_affinity_head() + + self.interact_ablation_model = interact_ablation_model + + def save(self, checkpoint, epoch=None, var_list={}): + state = { + **var_list, + "model": self._model.state_dict(), + "optimizer": self._optimizer.state_dict(), + "scheduler": self._scheduler.state_dict(), + "config": self.config + } + epoch = str(epoch) if epoch is not None else '' + checkpoint = os.path.join(checkpoint, 'checkpoint%s' % epoch) + torch.save(state, checkpoint) + + def load(self, checkpoint, epoch=None, load_optimizer=False, load_scheduler=False): + epoch = str(epoch) if epoch is not None else '' + checkpoint = os.path.join(checkpoint, 'checkpoint%s' % epoch) + print("Load checkpoint from %s" % checkpoint) + + state = torch.load(checkpoint, map_location=self.device) + self._model.load_state_dict(state["model"]) + #self._model.load_state_dict(state["model"], strict=False) + # self.best_matric = state['best_matric'] + # self.start_epoch = state['cur_epoch'] + 1 + + if load_optimizer: + self._optimizer.load_state_dict(state["optimizer"]) + if self.device.type == 'cuda': + for state in self._optimizer.state.values(): + for k, v in state.items(): + if isinstance(v, torch.Tensor): + state[k] = v.cuda(self.device) + + if load_scheduler: + self._scheduler.load_state_dict(state["scheduler"]) + + def get_loss_fn(self): + self.loss_fn = nn.MSELoss() + + def get_new_affinity_head(self): + self.affinity_new_head = models.affinity_head(self.config).to(self.device) + + def trans_device(self,batch): + return [x if isinstance(x, list) else x.to(self.device) for x in batch] + + @torch.no_grad() + def evaluate(self, split, verbose=0, logger=None, visualize=True): + """ + Evaluate the model. + Parameters: + split (str): split to evaluate. Can be ``train``, ``val`` or ``test``. + """ + + test_set = getattr(self, "%s_set" % split) + dataloader = DataLoader(test_set, batch_size=self.config.train.batch_size, + shuffle=False, collate_fn=dataset.collate_pdbbind_affinity, + num_workers=self.config.train.num_workers) + y_preds = torch.tensor([]).to(self.device) + y = torch.tensor([]).to(self.device) + eval_start = time() + model = self._model + model.eval() + for batch in dataloader: + if self.device.type == "cuda": + batch = self.trans_device(batch) + + if self.finetune_new_affinity_head: + _, x_output, _ = model(batch) + y_pred = self.affinity_new_head(x_output, batch[-1]) + else: + y_pred, x_output, _ = model(batch) + + y_preds = torch.cat([y_preds, y_pred]) + y = torch.cat([y, batch[-3]]) + np_y = np.array(y.cpu()) + np_f = np.array(y_preds.cpu()) + metics_dict = commons.get_sbap_regression_metric_dict(np_y,np_f) + result_str = commons.get_matric_output_str(metics_dict) + result_str = f'{split} ' + result_str + result_str += 'Time: %.4f'%(time() - eval_start) + if verbose: + if logger is not None: + logger.info(result_str) + else: + print(result_str) + + if visualize: + result_d = {'pred_y': np_f.flatten().tolist(), 'y': np_y.flatten().tolist()} + pd.DataFrame(result_d).to_csv(os.path.join(self.config.train.save_path, 'pred_values_pw_2.csv')) + + return metics_dict['RMSE'], metics_dict['MAE'], metics_dict['SD'], metics_dict['Pearson'] + + @torch.no_grad() + def evaluate_mtl(self, split, verbose=0, logger=None, visualize=True): + """ + Evaluate the model. + Parameters: + split (str): split to evaluate. Can be ``train``, ``val`` or ``test``. + """ + + test_set = getattr(self, "%s_set" % split) + dataloader = DataLoader(test_set, batch_size=self.config.train.batch_size, + shuffle=False, collate_fn=dataset.collate_pdbbind_affinity_multi_task, + num_workers=self.config.train.num_workers) + y_preds, y_preds_IC50, y_preds_Kd, y_preds_Ki = torch.tensor([]).to(self.device), torch.tensor([]).to(self.device), torch.tensor([]).to(self.device), torch.tensor([]).to(self.device) + y, y_IC50, y_Kd, y_Ki = torch.tensor([]).to(self.device), torch.tensor([]).to(self.device), torch.tensor([]).to(self.device), torch.tensor([]).to(self.device) + eval_start = time() + model = self._model + model.eval() + for batch in dataloader: + if self.device.type == "cuda": + batch = self.trans_device(batch) + + (regression_loss_IC50, regression_loss_Kd, regression_loss_Ki), \ + (affinity_pred_IC50, affinity_pred_Kd, affinity_pred_Ki), \ + (affinity_IC50, affinity_Kd, affinity_Ki) = model(batch, ASRP=False) + + affinity_pred = torch.cat([affinity_pred_IC50, affinity_pred_Kd, affinity_pred_Ki], dim=0) + affinity = torch.cat([affinity_IC50, affinity_Kd, affinity_Ki], dim=0) + + y_preds_IC50 = torch.cat([y_preds_IC50, affinity_pred_IC50]) + y_preds_Kd = torch.cat([y_preds_Kd, affinity_pred_Kd]) + y_preds_Ki = torch.cat([y_preds_Ki, affinity_pred_Ki]) + y_preds = torch.cat([y_preds, affinity_pred]) + + y_IC50 = torch.cat([y_IC50, affinity_IC50]) + y_Kd = torch.cat([y_Kd, affinity_Kd]) + y_Ki = torch.cat([y_Ki, affinity_Ki]) + y = torch.cat([y, affinity]) + + metics_dict = commons.get_sbap_regression_metric_dict(np.array(y.cpu()), np.array(y_preds.cpu())) + result_str = commons.get_matric_output_str(metics_dict) + result_str = f'{split} total ' + result_str + + if len(y_IC50) > 0: + metics_dict_IC50 = commons.get_sbap_regression_metric_dict(np.array(y_IC50.cpu()), np.array(y_preds_IC50.cpu())) + result_str_IC50 = commons.get_matric_output_str(metics_dict_IC50) + result_str_IC50 = f'| IC50 ' + result_str_IC50 + result_str += result_str_IC50 + + if len(y_Kd) > 0: + metics_dict_Kd = commons.get_sbap_regression_metric_dict(np.array(y_Kd.cpu()), np.array(y_preds_Kd.cpu())) + result_str_Kd = commons.get_matric_output_str(metics_dict_Kd) + result_str_Kd = f'| Kd ' + result_str_Kd + result_str += result_str_Kd + + if len(y_Ki) > 0: + metics_dict_ki = commons.get_sbap_regression_metric_dict(np.array(y_Ki.cpu()), np.array(y_preds_Ki.cpu())) + result_str_ki = commons.get_matric_output_str(metics_dict_ki) + result_str_ki = f'| ki ' + result_str_ki + result_str += result_str_ki + + result_str += 'Time: %.4f'%(time() - eval_start) + if verbose: + if logger is not None: + logger.info(result_str) + else: + print(result_str) + return metics_dict['RMSE'], metics_dict['MAE'], metics_dict['SD'], metics_dict['Pearson'] + + @torch.no_grad() + def evaluate_mtl_v2(self, split, verbose=0, logger=None, visualize=True): + """ + Evaluate the model. + Parameters: + split (str): split to evaluate. Can be ``train``, ``val`` or ``test``. + """ + + test_set = getattr(self, "%s_set" % split) + dataloader = DataLoader(test_set, batch_size=self.config.train.batch_size, + shuffle=False, collate_fn=dataset.collate_pdbbind_affinity_multi_task_v2, + num_workers=self.config.train.num_workers) + y_preds, y_preds_IC50, y_preds_K = torch.tensor([]).to(self.device), torch.tensor([]).to(self.device), torch.tensor([]).to(self.device) + y, y_IC50, y_K = torch.tensor([]).to(self.device), torch.tensor([]).to(self.device), torch.tensor([]).to(self.device) + eval_start = time() + model = self._model + model.eval() + for batch in dataloader: + if self.device.type == "cuda": + batch = self.trans_device(batch) + + if self.config.train.encoder_ablation != 'interact': + (regression_loss_IC50, regression_loss_K), \ + (affinity_pred_IC50, affinity_pred_K), \ + (affinity_IC50, affinity_K) = model(batch, ASRP=False) + else: + node_feats_lig, node_feats_pro = model(batch, ASRP=False) + bg_lig, bg_prot, bg_inter, labels, _, ass_des, IC50_f, K_f = batch + bg_lig.ndata['h'] = node_feats_lig + bg_prot.ndata['h'] = node_feats_pro + lig_g_feats = dgl.readout_nodes(bg_lig, 'h', op=self.config.train.interact_ablate_op) + pro_g_feats = dgl.readout_nodes(bg_prot, 'h', op=self.config.train.interact_ablate_op) + complex_feats = torch.cat([lig_g_feats, pro_g_feats], dim=1) + + (regression_loss_IC50, regression_loss_K), \ + (affinity_pred_IC50, affinity_pred_K), \ + (affinity_IC50, affinity_K) = self.interact_ablation_model(complex_feats, labels, IC50_f, K_f) + + affinity_pred = torch.cat([affinity_pred_IC50, affinity_pred_K], dim=0) + affinity = torch.cat([affinity_IC50, affinity_K], dim=0) + + y_preds_IC50 = torch.cat([y_preds_IC50, affinity_pred_IC50]) + y_preds_K = torch.cat([y_preds_K, affinity_pred_K]) + y_preds = torch.cat([y_preds, affinity_pred]) + + y_IC50 = torch.cat([y_IC50, affinity_IC50]) + y_K = torch.cat([y_K, affinity_K]) + y = torch.cat([y, affinity]) + + metics_dict = commons.get_sbap_regression_metric_dict(np.array(y.cpu()), np.array(y_preds.cpu())) + result_str = commons.get_matric_output_str(metics_dict) + result_str = f'{split} total ' + result_str + + if len(y_IC50) > 0: + metics_dict_IC50 = commons.get_sbap_regression_metric_dict(np.array(y_IC50.cpu()), np.array(y_preds_IC50.cpu())) + result_str_IC50 = commons.get_matric_output_str(metics_dict_IC50) + result_str_IC50 = f'| IC50 ' + result_str_IC50 + result_str += result_str_IC50 + + if len(y_K) > 0: + metics_dict_K = commons.get_sbap_regression_metric_dict(np.array(y_K.cpu()), np.array(y_preds_K.cpu())) + result_str_K = commons.get_matric_output_str(metics_dict_K) + result_str_K = f'| K ' + result_str_K + result_str += result_str_K + + result_str += 'Time: %.4f'%(time() - eval_start) + if verbose: + if logger is not None: + logger.info(result_str) + else: + print(result_str) + return metics_dict['RMSE'], metics_dict['MAE'], metics_dict['SD'], metics_dict['Pearson'] + + def train(self, repeat_index=1): + if not self.config.train.multi_task: + return self.train_default(repeat_index=repeat_index) + elif self.config.train.multi_task == 'IC50KdKi': + return self.train_mtl(repeat_index=repeat_index) + elif self.config.train.multi_task == 'IC50K': + return self.train_mtl_v2(repeat_index=repeat_index) + + def train_default(self, verbose=1, repeat_index=1): + self.logger = self.config.logger + self.logger.info(self.config) + train_start = time() + + num_epochs = self.config.train.finetune_epochs + + dataloader = DataLoader(self.train_set, batch_size=self.config.train.batch_size, + shuffle=self.config.train.shuffle, collate_fn=dataset.collate_pdbbind_affinity, + num_workers=self.config.train.num_workers, drop_last=True) + + model = self._model + self.logger.info('trainable params in model: {:.2f}M'.format( sum(p.numel() for p in model.parameters() if p.requires_grad) / 1e6)) + train_losses = [] + val_matric = [] + best_matric = self.best_matric + start_epoch = self.start_epoch + print('start training...') + early_stop = 0 + + for epoch in range(num_epochs): + # train + model.train() + epoch_start = time() + batch_losses, batch_ranking_losses = [], [] + batch_cnt = 0 + for batch in dataloader: + batch_cnt += 1 + if self.device.type == "cuda": + batch = self.trans_device(batch) + + y_pred, x_output, _ = model(batch) + + loss = self.loss_fn(y_pred, batch[-3]) + + if not loss.requires_grad: + raise RuntimeError("loss doesn't require grad") + + self._optimizer.zero_grad() + loss.backward() + self._optimizer.step() + + batch_losses.append(loss.item()) + + train_losses.append(sum(batch_losses)) + + if verbose: + self.logger.info('Epoch: %d | Train Loss: %.4f | Lr: %.4f | Time: %.4f' % ( + epoch + start_epoch, sum(batch_losses), self._optimizer.param_groups[0]['lr'], time() - epoch_start)) + + # evaluate + if self.config.train.eval: + eval_rmse = self.evaluate('val', verbose=1, logger=self.logger) + val_matric.append(eval_rmse[0]) + + if self.config.train.scheduler.type == "plateau": + self._scheduler.step(train_losses[-1]) + else: + self._scheduler.step() + + if val_matric[-1] < best_matric: + early_stop = 0 + best_matric = val_matric[-1] + if self.config.train.save: + print('saving checkpoint') + val_list = { + 'cur_epoch': epoch + start_epoch, + 'best_matric': best_matric, + } + self.save(self.config.train.save_path, f'best_valid_{repeat_index}', val_list) + test_rmse, test_mae, tesr_sd, test_pearson = self.evaluate('test', verbose=1, logger=self.logger) + else: + early_stop += 1 + if early_stop >= self.config.train.early_stop: + break + + self.best_matric = best_matric + self.start_epoch = start_epoch + num_epochs + print('optimization finished.') + print('Total time elapsed: %.5fs' % (time() - train_start)) + + return test_rmse, test_mae, tesr_sd, test_pearson + + + def train_mtl(self, verbose=1, repeat_index=1): + self.logger = self.config.logger + self.logger.info(self.config) + train_start = time() + + num_epochs = self.config.train.finetune_epochs + + dataloader = DataLoader(self.train_set, batch_size=self.config.train.batch_size, + shuffle=self.config.train.shuffle, collate_fn=dataset.collate_pdbbind_affinity_multi_task, + num_workers=self.config.train.num_workers, drop_last=True) + + model = self._model + self.logger.info('trainable params in model: {:.2f}M'.format( sum(p.numel() for p in model.parameters() if p.requires_grad) / 1e6)) + train_losses = [] + val_matric = [] + best_matric = self.best_matric + start_epoch = self.start_epoch + print('start training...') + early_stop = 0 + + for epoch in range(num_epochs): + # train + model.train() + epoch_start = time() + batch_losses, batch_ranking_losses = [], [] + batch_regression_ic50_losses, batch_regression_kd_losses, batch_regression_ki_losses = [], [], [] + + batch_cnt = 0 + for batch in dataloader: + batch_cnt += 1 + if self.device.type == "cuda": + batch = self.trans_device(batch) + + (regression_loss_IC50, regression_loss_Kd, regression_loss_Ki), \ + (affinity_pred_IC50, affinity_pred_Kd, affinity_pred_Ki), \ + (affinity_IC50, affinity_Kd, affinity_Ki) = model(batch, ASRP=False) + + regression_loss = regression_loss_IC50 + regression_loss_Kd + regression_loss_Ki + + if not regression_loss.requires_grad: + raise RuntimeError("loss doesn't require grad") + + self._optimizer.zero_grad() + regression_loss.backward() + self._optimizer.step() + + batch_losses.append(regression_loss.item()) + batch_regression_ic50_losses.append(regression_loss_IC50.item()) + batch_regression_kd_losses.append(regression_loss_Kd.item()) + batch_regression_ki_losses.append(regression_loss_Ki.item()) + + train_losses.append(sum(batch_losses)) + + if verbose: + self.logger.info('Epoch: %d | Train Loss: %.4f | ' + 'Regression IC50 Loss: %.4f | Regression Kd Loss: %.4f | Regression Ki Loss: %.4f | ' + 'Lr: %.4f | Time: %.4f' % ( + epoch + start_epoch, sum(batch_losses), + sum(batch_regression_ic50_losses), sum(batch_regression_kd_losses), sum(batch_regression_ki_losses), + self._optimizer.param_groups[0]['lr'], time() - epoch_start)) + + # evaluate + if self.config.train.eval: + eval_rmse = self.evaluate_mtl('val', verbose=1, logger=self.logger) + val_matric.append(eval_rmse[0]) + + if self.config.train.scheduler.type == "plateau": + self._scheduler.step(train_losses[-1]) + else: + self._scheduler.step() + + if val_matric[-1] < best_matric: + early_stop = 0 + best_matric = val_matric[-1] + if self.config.train.save: + print('saving checkpoint') + val_list = { + 'cur_epoch': epoch + start_epoch, + 'best_matric': best_matric, + } + self.save(self.config.train.save_path, f'best_valid_{repeat_index}', val_list) + test_rmse, test_mae, tesr_sd, test_pearson = self.evaluate_mtl('test', verbose=1, logger=self.logger) + else: + early_stop += 1 + if early_stop >= self.config.train.early_stop: + break + + self.best_matric = best_matric + self.start_epoch = start_epoch + num_epochs + print('optimization finished.') + print('Total time elapsed: %.5fs' % (time() - train_start)) + + return test_rmse, test_mae, tesr_sd, test_pearson + + def train_mtl_v2(self, verbose=1, repeat_index=1): + self.logger = self.config.logger + self.logger.info(self.config) + train_start = time() + + num_epochs = self.config.train.finetune_epochs + + dataloader = DataLoader(self.train_set, batch_size=self.config.train.batch_size, + shuffle=self.config.train.shuffle, collate_fn=dataset.collate_pdbbind_affinity_multi_task_v2, + num_workers=self.config.train.num_workers, drop_last=True) + + model = self._model + self.logger.info('trainable params in model: {:.2f}M'.format( sum(p.numel() for p in model.parameters() if p.requires_grad) / 1e6)) + train_losses = [] + val_matric = [] + best_matric = self.best_matric + start_epoch = self.start_epoch + print('start training...') + early_stop = 0 + + for epoch in range(num_epochs): + # train + model.train() + epoch_start = time() + batch_losses, batch_ranking_losses = [], [] + batch_regression_ic50_losses, batch_regression_k_losses = [], [] + + batch_cnt = 0 + for batch in dataloader: + batch_cnt += 1 + if self.device.type == "cuda": + batch = self.trans_device(batch) + + if self.config.train.use_FLAG: + assert self.config.train.encoder_ablation is None + forward = lambda perturb: model(batch, ASRP=False, Perturb=perturb, Perturb_v=self.config.train.FLAG_v) + model_forward = (model, forward) + perturb_shape = (batch[0].number_of_nodes() + batch[1].number_of_nodes(), + self.config.model.hidden_dim) + + loss = flag_sbap(model_forward, perturb_shape, + self.config.train.FLAG_step_size, + self.config.train.FLAG_m, + self._optimizer, self.device) + batch_losses.append(loss.item()) + + else: + if self.config.train.encoder_ablation != 'interact': + (regression_loss_IC50, regression_loss_K), \ + (affinity_pred_IC50, affinity_pred_K), \ + (affinity_IC50, affinity_K) = model(batch, ASRP=False) + else: + node_feats_lig, node_feats_pro = model(batch, ASRP=False) + bg_lig, bg_prot, bg_inter, labels, _, ass_des, IC50_f, K_f = batch + bg_lig.ndata['h'] = node_feats_lig + bg_prot.ndata['h'] = node_feats_pro + lig_g_feats = dgl.readout_nodes(bg_lig, 'h', op=self.config.train.interact_ablate_op) + pro_g_feats = dgl.readout_nodes(bg_prot, 'h', op=self.config.train.interact_ablate_op) + complex_feats = torch.cat([lig_g_feats, pro_g_feats], dim=1) + + (regression_loss_IC50, regression_loss_K), \ + (affinity_pred_IC50, affinity_pred_K), \ + (affinity_IC50, affinity_K) = self.interact_ablation_model(complex_feats, labels, IC50_f, K_f) + + regression_loss = regression_loss_IC50 + regression_loss_K + + if not regression_loss.requires_grad: + raise RuntimeError("loss doesn't require grad") + + self._optimizer.zero_grad() + regression_loss.backward() + self._optimizer.step() + + batch_losses.append(regression_loss.item()) + batch_regression_ic50_losses.append(regression_loss_IC50.item()) + batch_regression_k_losses.append(regression_loss_K.item()) + + train_losses.append(sum(batch_losses)) + + if verbose: + self.logger.info('Epoch: %d | Train Loss: %.4f | ' + 'Regression IC50 Loss: %.4f | Regression K Loss: %.4f | ' + 'Lr: %.4f | Time: %.4f' % ( + epoch + start_epoch, sum(batch_losses), + sum(batch_regression_ic50_losses), sum(batch_regression_k_losses), + self._optimizer.param_groups[0]['lr'], time() - epoch_start)) + + # evaluate + if self.config.train.eval: + eval_rmse = self.evaluate_mtl_v2('val', verbose=1, logger=self.logger) + val_matric.append(eval_rmse[0]) + + if self.config.train.scheduler.type == "plateau": + self._scheduler.step(train_losses[-1]) + else: + self._scheduler.step() + + if val_matric[-1] < best_matric: + early_stop = 0 + best_matric = val_matric[-1] + if self.config.train.save: + print('saving checkpoint') + val_list = { + 'cur_epoch': epoch + start_epoch, + 'best_matric': best_matric, + } + self.save(self.config.train.save_path, f'best_valid_{repeat_index}', val_list) + test_rmse, test_mae, test_sd, test_pearson = self.evaluate_mtl_v2('test', verbose=1, logger=self.logger) + else: + latest_rmse, latest_mae, latest_sd, latest_pearson = self.evaluate_mtl_v2('test', verbose=1, logger=self.logger) + early_stop += 1 + if early_stop >= self.config.train.early_stop: + break + + self.best_matric = best_matric + self.start_epoch = start_epoch + num_epochs + print('optimization finished.') + print('Total time elapsed: %.5fs' % (time() - train_start)) + + return test_rmse, test_mae, test_sd, test_pearson \ No newline at end of file diff --git a/UltraFlow/runner/reproduce_runner.py b/UltraFlow/runner/reproduce_runner.py new file mode 100644 index 0000000000000000000000000000000000000000..66a2f3c0f49b3ec31b31da4d064492bd9db0a132 --- /dev/null +++ b/UltraFlow/runner/reproduce_runner.py @@ -0,0 +1,63 @@ +import pandas as pd +from torch.utils.data import DataLoader +import torch +from UltraFlow import dataset, commons, losses, models +import numpy as np + +def trans_device(batch, device): + return [x if isinstance(x, list) else x.to(device) for x in batch] + +@torch.no_grad() +def reproduce_result(config, test_set, model, device): + """ + Evaluate the model. + Parameters: + split (str): split to evaluate. Can be ``train``, ``val`` or ``test``. + """ + + dataloader = DataLoader(test_set, batch_size=config.train.batch_size, + shuffle=False, collate_fn=dataset.collate_pdbbind_affinity_multi_task_v2, + num_workers=config.train.num_workers) + y_preds, y_preds_IC50, y_preds_K = torch.tensor([]).to(device), torch.tensor([]).to(device), torch.tensor([]).to(device) + y, y_IC50, y_K = torch.tensor([]).to(device), torch.tensor([]).to(device), torch.tensor([]).to(device) + model.eval() + for batch in dataloader: + if device.type == "cuda": + batch = trans_device(batch, device) + + (regression_loss_IC50, regression_loss_K), \ + (affinity_pred_IC50, affinity_pred_K), \ + (affinity_IC50, affinity_K) = model(batch, ASRP=False) + + affinity_pred = torch.cat([affinity_pred_IC50, affinity_pred_K], dim=0) + affinity = torch.cat([affinity_IC50, affinity_K], dim=0) + + y_preds_IC50 = torch.cat([y_preds_IC50, affinity_pred_IC50]) + y_preds_K = torch.cat([y_preds_K, affinity_pred_K]) + y_preds = torch.cat([y_preds, affinity_pred]) + + y_IC50 = torch.cat([y_IC50, affinity_IC50]) + y_K = torch.cat([y_K, affinity_K]) + y = torch.cat([y, affinity]) + + metics_dict = commons.get_sbap_regression_metric_dict(np.array(y.cpu()), np.array(y_preds.cpu())) + result_str = commons.get_matric_output_str(metics_dict) + + pd.DataFrame({'pred_values': y_preds.cpu().squeeze().tolist(), + 'gd_values': y.cpu().squeeze().tolist()} + ).to_csv('pred_result.csv') + + if len(y_IC50) > 0: + metics_dict_IC50 = commons.get_sbap_regression_metric_dict(np.array(y_IC50.cpu()), np.array(y_preds_IC50.cpu())) + result_str_IC50 = commons.get_matric_output_str(metics_dict_IC50) + result_str_IC50 = f'| IC50 ' + result_str_IC50 + result_str += result_str_IC50 + + if len(y_K) > 0: + metics_dict_K = commons.get_sbap_regression_metric_dict(np.array(y_K.cpu()), np.array(y_preds_K.cpu())) + result_str_K = commons.get_matric_output_str(metics_dict_K) + result_str_K = f'| K ' + result_str_K + result_str += result_str_K + + # print(result_str) + return metics_dict['RMSE'], metics_dict['MAE'], metics_dict['SD'], metics_dict['Pearson'] \ No newline at end of file diff --git a/UltraFlow/runner/sbap_runner.py b/UltraFlow/runner/sbap_runner.py new file mode 100644 index 0000000000000000000000000000000000000000..a46afa74415b56e1f5106869d902da8479f3eae9 --- /dev/null +++ b/UltraFlow/runner/sbap_runner.py @@ -0,0 +1,220 @@ +import torch +import torch.nn as nn +from time import time +import os +from torch.utils.data import DataLoader +from UltraFlow import dataset, commons, losses +import numpy as np +import pandas as pd + +class DefaultRunner(object): + def __init__(self,train_set, val_set, test_set, model, optimizer, scheduler, config): + self.train_set = train_set + self.val_set = val_set + self.test_set = test_set + self.config = config + + self.device = config.train.device + self.batch_size = self.config.train.batch_size + self._model = model + self._optimizer = optimizer + self._scheduler = scheduler + + self.best_matric = -1 + self.start_epoch = 0 + + if self.device.type == 'cuda': + self._model = self._model.cuda(self.device) + self.get_loss_fn() + + if self.config.train.ranking_loss in ['pairwise_v1', 'pairwise_v2']: + self.use_collate_fn = dataset.collate_affinity_pair_wise + else: + self.use_collate_fn = dataset.collate_affinity + + def save(self, checkpoint, epoch=None, var_list={}): + state = { + **var_list, + "model": self._model.state_dict(), + "optimizer": self._optimizer.state_dict(), + "scheduler": self._scheduler.state_dict(), + "config": self.config + } + epoch = str(epoch) if epoch is not None else '' + checkpoint = os.path.join(checkpoint, 'checkpoint%s' % epoch) + torch.save(state, checkpoint) + + def load(self, checkpoint, epoch=None, load_optimizer=False, load_scheduler=False): + epoch = str(epoch) if epoch is not None else '' + checkpoint = os.path.join(checkpoint, 'checkpoint%s' % epoch) + print("Load checkpoint from %s" % checkpoint) + + state = torch.load(checkpoint, map_location=self.device) + self._model.load_state_dict(state["model"]) + #self._model.load_state_dict(state["model"], strict=False) + self.best_matric = state['best_matric'] + self.start_epoch = state['cur_epoch'] + 1 + + if load_optimizer: + self._optimizer.load_state_dict(state["optimizer"]) + if self.device.type == 'cuda': + for state in self._optimizer.state.values(): + for k, v in state.items(): + if isinstance(v, torch.Tensor): + state[k] = v.cuda(self.device) + + if load_scheduler: + self._scheduler.load_state_dict(state["scheduler"]) + + def get_loss_fn(self): + self.loss_fn = nn.MSELoss() + if self.config.train.ranking_loss == 'pairwise_v1': + self.ranking_fn = losses.pair_wise_ranking_loss().to(self.device) + elif self.config.train.ranking_loss == 'pairwise_v2': + self.ranking_fn = losses.pair_wise_ranking_loss_v2(self.config).to(self.device) + + def trans_device(self,batch): + return [x if isinstance(x, list) else x.to(self.device) for x in batch] + + @torch.no_grad() + def evaluate(self, split, verbose=0, logger=None, visualize=True): + """ + Evaluate the model. + Parameters: + split (str): split to evaluate. Can be ``train``, ``val`` or ``test``. + """ + if split not in ['train', 'val', 'test']: + raise ValueError('split should be either train, val, or test.') + + test_set = getattr(self, "%s_set" % split) + dataloader = DataLoader(test_set, batch_size=self.config.train.batch_size, + shuffle=False, collate_fn=dataset.collate_affinity, + num_workers=self.config.train.num_workers) + y_preds = torch.tensor([]).to(self.device) + y = torch.tensor([]).to(self.device) + eval_start = time() + model = self._model + model.eval() + for batch in dataloader: + if self.device.type == "cuda": + batch = self.trans_device(batch) + y_pred, x_output = model(batch) + y_preds = torch.cat([y_preds, y_pred]) + y = torch.cat([y, batch[-2]]) + np_y = np.array(y.cpu()) + np_f = np.array(y_preds.cpu()) + metics_dict = commons.get_sbap_matric_dict(np_y,np_f) + result_str = commons.get_matric_output_str(metics_dict) + result_str += 'Time: %.4f'%(time() - eval_start) + if verbose: + if logger is not None: + logger.info(result_str) + else: + print(result_str) + + if visualize: + result_d = {'pred_y': np_f.flatten().tolist(), 'y': np_y.flatten().tolist()} + pd.DataFrame(result_d).to_csv(os.path.join(self.config.train.save_path, 'pred_values_pw_2.csv')) + + return metics_dict['Spearman'] + + def train(self, verbose=1): + self.logger = self.config.logger + self.logger.info(self.config) + train_start = time() + + num_epochs = self.config.train.epochs + + dataloader = DataLoader(self.train_set, batch_size=self.config.train.batch_size, + shuffle=self.config.train.shuffle, collate_fn=self.use_collate_fn, + num_workers=self.config.train.num_workers) + + model = self._model + self.logger.info('trainable params in model: {:.2f}M'.format( sum(p.numel() for p in model.parameters() if p.requires_grad) / 1e6)) + train_losses = [] + val_matric = [] + best_matric = self.best_matric + start_epoch = self.start_epoch + print('start training...') + early_stop = 0 + + pair_wise_sample_num_total = [0] * len(self.train_set) + for epoch in range(num_epochs): + # train + model.train() + epoch_start = time() + batch_losses, batch_ranking_losses = [], [] + batch_cnt = 0 + pair_wise_sample_num_epoch = [0] * len(self.train_set) + for batch in dataloader: + batch_cnt += 1 + if self.device.type == "cuda": + batch = self.trans_device(batch) + y_pred, x_output = model(batch) + loss = self.loss_fn(y_pred,batch[-2]) + + if self.config.train.ranking_loss is not None: + if self.config.train.ranking_loss == 'pairwise_v1': + ranking_loss = self.ranking_fn(y_pred, batch[-2]) + elif self.config.train.ranking_loss == 'pairwise_v2': + ranking_loss = self.ranking_fn(x_output, batch[-2]) + + batch_ranking_losses.append(ranking_loss.item()) + loss += self.config.train.ranking_loss_lambda * ranking_loss + + if not loss.requires_grad: + raise RuntimeError("loss doesn't require grad") + + self._optimizer.zero_grad() + loss.backward() + self._optimizer.step() + + batch_losses.append(loss.item()) + + for index in batch[-1]: + pair_wise_sample_num_epoch[index] += 1 + pair_wise_sample_num_total[index] += 1 + + train_losses.append(sum(batch_losses)) + + if verbose: + self.logger.info('Epoch: %d | Train Loss: %.4f | Ranking Loss: %.4f | Lr: %.4f | Time: %.4f' % ( + epoch + start_epoch, sum(batch_losses), sum(batch_ranking_losses), self._optimizer.param_groups[0]['lr'], time() - epoch_start)) + + # evaluate + if self.config.train.eval: + eval_rmse = self.evaluate('val', verbose=1, logger=self.logger) + val_matric.append(eval_rmse) + + if self.config.train.scheduler.type == "plateau": + self._scheduler.step(train_losses[-1]) + else: + self._scheduler.step() + + if val_matric[-1] > best_matric: + early_stop = 0 + best_matric = val_matric[-1] + if self.config.train.save: + print('saving checkpoint') + val_list = { + 'cur_epoch': epoch + start_epoch, + 'best_matric': best_matric, + } + self.save(self.config.train.save_path, epoch + start_epoch, val_list) + test_spearman = self.evaluate('test', verbose=1, logger=self.logger) + else: + early_stop += 1 + if early_stop >= self.config.train.early_stop: + break + + # record sample times + if self.config.train.ranking_loss in ['pairwise_v1', 'pairwise_v2']: + data_sample_epoch_d = {'data_index':list(range(len(self.train_set))),'sample_times':pair_wise_sample_num_epoch} + data_sample_total_d = {'data_index':list(range(len(self.train_set))),'sample_times':pair_wise_sample_num_total} + pd.DataFrame(data_sample_epoch_d).to_csv(os.path.join(self.config.train.save_path, f'epoch_{epoch + start_epoch}_sample_times.csv')) + pd.DataFrame(data_sample_total_d).to_csv(os.path.join(self.config.train.save_path, f'total_sample_times.csv')) + + self.best_matric = best_matric + self.start_epoch = start_epoch + num_epochs + print('optimization finished.') + print('Total time elapsed: %.5fs' % (time() - train_start)) diff --git a/UltraFlow/runner/utils.py b/UltraFlow/runner/utils.py new file mode 100644 index 0000000000000000000000000000000000000000..cf6601a6ec8b01b3bf2fe2bff4645a3c91f26966 --- /dev/null +++ b/UltraFlow/runner/utils.py @@ -0,0 +1,59 @@ +import torch +def flag(model_forward, perturb_shape, y, args, optimizer, device, criterion) : + model, forward = model_forward + model.train() + optimizer.zero_grad() + + perturb = torch.FloatTensor(*perturb_shape).uniform_(-args.step_size, args.step_size).to(device) + perturb.requires_grad_() + out = forward(perturb) + loss = criterion(out, y) + loss /= args.m + + for _ in range(args.m-1): + loss.backward() + perturb_data = perturb.detach() + args.step_size * torch.sign(perturb.grad.detach()) + perturb.data = perturb_data.data + perturb.grad[:] = 0 + + out = forward(perturb) + loss = criterion(out, y) + loss /= args.m + + loss.backward() + optimizer.step() + + return loss, out + +def flag_sbap(model_forward, perturb_shape, step_size, m, optimizer, device) : + model, forward = model_forward + model.train() + optimizer.zero_grad() + + perturb = torch.FloatTensor(*perturb_shape).uniform_(-step_size, step_size).to(device) + perturb.requires_grad_() + (regression_loss_IC50, regression_loss_K), \ + (affinity_pred_IC50, affinity_pred_K), \ + (affinity_IC50, affinity_K) = forward(perturb) + + loss = regression_loss_IC50 + regression_loss_K + loss /= m + + for _ in range(m-1): + loss.backward() + perturb_data = perturb.detach() + step_size * torch.sign(perturb.grad.detach()) + perturb.data = perturb_data.data + perturb.grad[:] = 0 + + (regression_loss_IC50, regression_loss_K), \ + (affinity_pred_IC50, affinity_pred_K), \ + (affinity_IC50, affinity_K) = forward(perturb) + + loss = regression_loss_IC50 + regression_loss_K + + loss /= m + + loss.backward() + optimizer.step() + + return loss diff --git a/app.py b/app.py new file mode 100644 index 0000000000000000000000000000000000000000..e15962041890669339c33f9b2d2fb566977cefda --- /dev/null +++ b/app.py @@ -0,0 +1,134 @@ +import gradio as gr +import argparse +import os +from UltraFlow.models.sbap import * +from UltraFlow import commons +import warnings +warnings.filterwarnings("ignore") + + +model_dir = './workdir/gradio/' +checkpoint = 'checkpointbest_valid_1.ckp' + +def get_config(model_dir): + # get config + config = commons.get_config_easydict(os.path.join(model_dir, 'affinity_default.yaml')) + + # get device + # config.device = commons.get_device(config.train.gpus, config.train.gpu_memory_need) + config.device = 'cpu' + + # set random seed + commons.set_seed(config.seed) + + return config + +def load_graph_dim(lig_graph, prot_graph, model_config): + lig_node_dim = lig_graph.ndata['h'].shape[1] + lig_edge_dim = lig_graph.edata['e'].shape[1] + if model_config.data.add_chemical_bond_feats: + lig_edge_dim += lig_graph.edata['bond_type'].shape[1] + + pro_node_dim = prot_graph.ndata['h'].shape[1] + pro_edge_dim = prot_graph.edata['e'].shape[1] + inter_edge_dim = 15 + + if model_config.data.use_mean_node_features: + lig_node_dim += 5 + pro_node_dim += 5 + + return lig_node_dim, lig_edge_dim, pro_node_dim, pro_edge_dim, inter_edge_dim + + +def trans_device(data, device): + return [x if isinstance(x, list) else x.to(device) for x in data] + +def get_data(model_config, ligand_path, protein_path): + molecular_representation = commons.read_molecules_inference(ligand_path, protein_path, + model_config.data.prot_graph_type, + model_config.data.chaincut) + + lig_coords, lig_features, lig_edges, lig_node_type, \ + prot_coords, prot_features, prot_edges, prot_node_type, \ + sec_features, alpha_c_coords, c_coords, n_coords, ca_res_number_valid, chain_index_valid = molecular_representation + + lig_graph = commons.get_lig_graph_equibind(lig_coords, lig_features, lig_edges, lig_node_type, + max_neighbors=model_config.data.lig_max_neighbors, + cutoff=model_config.data.ligcut) + + prot_graph = commons.get_prot_alpha_c_graph_equibind(prot_coords, prot_features, prot_node_type, + sec_features, alpha_c_coords, c_coords, n_coords, + max_neighbor=model_config.data.prot_max_neighbors, + cutoff=model_config.data.protcut) + + prot_graph.ndata['res_number'] = torch.tensor(ca_res_number_valid) + prot_graph.chain_index = chain_index_valid + + + inter_graph = commons.get_interact_graph_knn_v2(lig_coords, prot_coords, + max_neighbor=model_config.data.inter_max_neighbors, + min_neighbor=model_config.data.inter_min_neighbors, + cutoff=model_config.data.intercut) + + # set feats dim + lig_node_dim, lig_edge_dim, pro_node_dim, pro_edge_dim, inter_edge_dim = load_graph_dim(lig_graph, prot_graph, model_config) + model_config.model.lig_node_dim, model_config.model.lig_edge_dim = lig_node_dim, lig_edge_dim + model_config.model.pro_node_dim, model_config.model.pro_edge_dim = pro_node_dim, pro_edge_dim + model_config.model.inter_edge_dim = inter_edge_dim + + if model_config.data.add_chemical_bond_feats: + lig_graph.edata['e'] = torch.cat([lig_graph.edata['e'], lig_graph.edata['bond_type']], dim=-1) + + if model_config.data.use_mean_node_features: + lig_graph.ndata['h'] = torch.cat([lig_graph.ndata['h'], lig_graph.ndata['mu_r_norm']], dim=-1) + prot_graph.ndata['h'] = torch.cat([prot_graph.ndata['h'], prot_graph.ndata['mu_r_norm']], dim=-1) + + + label = torch.tensor(-100).unsqueeze(dim=-1) + item = [0] + assay_des = torch.zeros(0) + + IC50_f, K_f = [True], [True] + + data = (lig_graph, prot_graph, inter_graph, label, item, assay_des.unsqueeze(dim=0), IC50_f, K_f) + return trans_device(data, model_config.device) + +def get_models(model_config, model_dir, checkpoint): + if model_config.train.multi_task: + model = globals()[model_config.model.model_type + '_MTL'](model_config).to(model_config.device) + else: + model = globals()[model_config.model.model_type](model_config).to(model_config.device) + + checkpoint_path = os.path.join(model_dir, checkpoint) + print("Load checkpoint from %s" % checkpoint_path) + state = torch.load(checkpoint_path, map_location=model_config.device) + model.load_state_dict(state["model"]) + model = model.eval() + + return model + +def mbp_scoring(ligand_path, protein_path): + model_config = get_config(model_dir) + data_example = get_data(model_config, ligand_path, protein_path) + model = get_models(model_config, model_dir, checkpoint) + _, (affinity_pred_IC50, affinity_pred_K), _ = model(data_example, ASRP=False) + return affinity_pred_IC50.item(), affinity_pred_K.item() + + +def test(ligand, protein): + try: + IC50, K = mbp_scoring(ligand.name, protein.name) + return '{:.2f}'.format(IC50), '{:.2f}'.format(K) + except Exception as e: + return 'Please set input correctly', 'Please set input correctly' + +with gr.Blocks() as demo: + ligand = gr.File(label="ligand") + protein = gr.File(label="Protein, please use .pdb files") + IC50 = gr.Textbox(label="Predicted IC50 Value") + K = gr.Textbox(label="Predicted K Value") + + submit_btn = gr.Button("Submit") + submit_btn.click(fn=test, inputs=[ligand, protein], outputs=[IC50, K], api_name="MBP_Scoring") + +demo.launch() diff --git a/requirements.txt b/requirements.txt new file mode 100644 index 0000000000000000000000000000000000000000..c984509ff1c7c119e283ced29309312923979f4f --- /dev/null +++ b/requirements.txt @@ -0,0 +1,20 @@ +Bio==1.6.0 +biopython==1.78 +dgl_cu102==0.9.1 +easydict==1.9 +gpustat==1.1 +joblib==1.1.1 +matplotlib==3.2.2 +numpy==1.21.5 +oddt==0.7 +openbabel==3.1.1.1 +pandas==1.3.5 +ProDy==2.1.0 +PyYAML==6.0 +PyYAML==6.0.1 +rdkit==2023.3.3 +Requests==2.31.0 +scikit_learn==1.0.2 +scipy==1.7.3 +torch==1.9.1 +tqdm==4.65.0