diff --git "a/smi-ted/finetune/moleculenet/qm8/train.csv" "b/smi-ted/finetune/moleculenet/qm8/train.csv"
new file mode 100644--- /dev/null
+++ "b/smi-ted/finetune/moleculenet/qm8/train.csv"
@@ -0,0 +1,17429 @@
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+[H]N1C(=O)C([H])([H])C1([H])[H],0.22861061,0.27239013,0.00070019,5.168e-05,0.22330338,0.28274493,0.001354,0.05277413,0.22330338,0.28274493,0.001354,0.05277413,0.22172705,0.26972535,0.0007,0.0
+[H]N1C([H])([H])C(=O)C1([H])[H],0.16652558,0.20489716,1.044e-05,0.00035556,0.16109346,0.18225562,2.1e-07,0.0007646,0.16109346,0.18225562,2.1e-07,0.0007646,0.16130749,0.20118051,0.0,0.0007
+[H]C1([H])OC([H])([H])C1=O,0.16885387,0.26919067,0.0,0.01225434,0.16265457,0.20534569,1e-08,0.00619384,0.16265457,0.20534569,1e-08,0.00619384,0.16287669,0.22396509,0.0,0.0073
+[H]C([H])([H])C1([H])C([H])([H])C([H])([H])C1([H])[H],0.3196873,0.32337463,0.00066894,0.07029634,0.32686819,0.33016273,0.00090228,0.08046161,0.32686819,0.33016273,0.00090228,0.08046161,0.31486087,0.31725693,0.0006,0.0587
+[H]C([H])([H])C1([H])C([H])([H])OC1([H])[H],0.25707443,0.26924668,0.00091973,0.02302871,0.27381448,0.27972931,0.00657924,0.02510996,0.27381448,0.27972931,0.00657924,0.02510996,0.26251513,0.27721486,0.0003,0.0271
+[H]OC1([H])C([H])([H])C([H])([H])C1([H])[H],0.26656122,0.30305302,0.0117627,0.02115054,0.27859418,0.29917048,0.00861795,0.01039851,0.27859418,0.29917048,0.00861795,0.01039851,0.26529338,0.30107252,0.0094,0.0132
+[H]OC1([H])C([H])([H])OC1([H])[H],0.25255034,0.2638152,0.00064645,0.00363019,0.2644102,0.27691907,0.00311151,0.00166011,0.2644102,0.27691907,0.00311151,0.00166011,0.25640739,0.26345591,0.0009,0.0025
+[H]C([H])([H])C1([H])C([H])([H])C1([H])C([H])([H])[H],0.29638041,0.30432132,0.01122798,0.00046765,0.30026022,0.30760254,0.01484593,1.27e-06,0.30026022,0.30760254,0.01484593,1.27e-06,0.28972801,0.29793046,0.0098,0.0
+[H]OC1([H])C([H])([H])C1([H])C([H])([H])[H],0.26728711,0.29541712,0.00515069,0.01324549,0.27945409,0.29977287,0.00082557,0.01332842,0.27945409,0.29977287,0.00082557,0.01332842,0.2639557,0.28912164,0.0026,0.0115
+[H]C([H])([H])C1([H])OC1([H])C([H])([H])[H],0.28938636,0.30499394,0.04827181,0.0276281,0.3062356,0.31302117,0.02122502,0.0083904,0.3062356,0.31302117,0.02122502,0.0083904,0.30321133,0.31427656,0.0378,0.018
+[H]OC1([H])C([H])([H])C1([H])O[H],0.25573106,0.28510398,0.01695807,0.00959209,0.26069045,0.28240925,0.00819436,0.01996963,0.26069045,0.28240925,0.00819436,0.01996963,0.25351522,0.27936837,0.0124,0.0038
+[H]C1([H])C2([H])C([H])([H])C1([H])C2([H])[H],0.34291829,0.34401453,4e-08,0.04283714,0.34965836,0.36373087,0.05367595,0.14646636,0.34965836,0.36373087,0.05367595,0.14646636,0.33827387,0.34240081,0.028,0.0
+[H]C#CC([H])([H])C#C[H],0.26983892,0.28411422,0.00026324,0.0065667,0.2441467,0.25211055,0.00080305,0.0,0.2441467,0.25211055,0.00080305,0.0,0.23995105,0.24514005,0.0002,0.0
+[H]C#CC([H])([H])C#N,0.27190837,0.28572671,0.00020698,0.00293634,0.24681055,0.25977501,0.00047118,0.00418811,0.24681055,0.25977501,0.00047118,0.00418811,0.24174441,0.25290151,0.0002,0.002
+[H]C([H])(C#N)C#N,0.31286138,0.33058347,0.00109568,0.0024244,0.27925118,0.28851445,0.00140203,0.0,0.27925118,0.28851445,0.00140203,0.0,0.27642475,0.28285221,0.0007,0.0
+[H]C#CC([H])([H])C([H])=O,0.16441233,0.26639475,0.00030338,0.00037486,0.15829557,0.2232075,0.00055897,0.00371086,0.15829557,0.2232075,0.00055897,0.00371086,0.15842634,0.23565137,0.0003,0.001
+[H]C(=O)C([H])([H])C#N,0.16461841,0.29139197,0.00014175,0.0152325,0.15917229,0.26257112,0.00014656,0.0038511,0.15917229,0.26257112,0.00014656,0.0038511,0.15864316,0.27330106,0.0001,0.0006
+[H]N=C([H])N([H])C([H])=O,0.18394205,0.22312657,0.00010023,0.00363627,0.17279945,0.21251663,3.896e-05,0.00353633,0.17279945,0.21251663,3.896e-05,0.00353633,0.17645189,0.21442864,0.0002,0.0026
+[H]N=C([H])OC([H])=O,0.21419092,0.23312502,0.00073693,0.00370983,0.20445968,0.22299719,0.00038342,0.00380396,0.20445968,0.22299719,0.00038342,0.00380396,0.20554633,0.22441343,0.0007,0.0026
+[H]C#CC#CC([H])([H])[H],0.20403711,0.21270914,0.0,0.00024768,0.17590784,0.18403706,0.0,0.00032314,0.17590784,0.18403706,0.0,0.00032314,0.1743976,0.18146449,0.0,0.0002
+[H]C([H])([H])C#CC#N,0.22135363,0.23051909,0.0,0.00038407,0.18999761,0.19933125,0.0,0.00044728,0.18999761,0.19933125,0.0,0.00044728,0.18871514,0.19678896,0.0,0.0003
+[H]C(=O)C#CC([H])([H])[H],0.14897761,0.20612753,0.00023359,9.892e-05,0.13935639,0.17463211,0.0001758,3.676e-05,0.13935639,0.17463211,0.0001758,3.676e-05,0.14439912,0.17614687,0.0003,0.0001
+[H]OC([H])([H])C#CC([H])([H])[H],0.2489747,0.26898392,0.00017689,0.0002475,0.22698796,0.24944549,6.11e-05,0.00851462,0.22698796,0.24944549,6.11e-05,0.00851462,0.22405696,0.24545977,0.0,0.0091
+[H]C([H])([H])C#CC([H])([H])C([H])([H])[H],0.26999831,0.28103641,6.069e-05,0.00865079,0.24376394,0.25419408,4.22e-06,0.00337098,0.24376394,0.25419408,4.22e-06,0.00337098,0.2411895,0.25010856,0.0,0.0028
+[H]C(=NC([H])([H])[H])OC([H])([H])[H],0.22562896,0.26353777,0.0006804,0.30492081,0.21641123,0.26471363,0.0011289,0.31984855,0.21641123,0.26471363,0.0011289,0.31984855,0.21621833,0.25795821,0.0004,0.2981
+[H]C#CC([H])([H])C([H])([H])C([H])([H])[H],0.2714623,0.28347781,1.75e-06,0.00569452,0.25002072,0.261184,2.273e-05,0.00445615,0.25002072,0.261184,2.273e-05,0.00445615,0.24275134,0.25224369,0.0,0.0027
+[H]C([H])([H])C([H])([H])C([H])([H])C#N,0.3165883,0.3300795,1.34e-06,0.01244378,0.28722994,0.301674,4.214e-05,0.00883954,0.28722994,0.301674,4.214e-05,0.00883954,0.28209517,0.29429227,0.0,0.006
+[H]N(C([H])([H])[H])C([H])([H])C#N,0.23847932,0.28773527,0.00223843,0.06236513,0.22818152,0.25841982,0.00216101,0.01539723,0.22818152,0.25841982,0.00216101,0.01539723,0.23274818,0.27169144,0.0011,0.007
+[H]C#CC([H])([H])OC([H])([H])[H],0.25615041,0.27100976,0.00468531,0.01831899,0.23498316,0.25751217,0.00158503,0.00592802,0.23498316,0.25751217,0.00158503,0.00592802,0.23019777,0.24956467,0.0004,0.004
+[H]C#CC([H])([H])C([H])([H])O[H],0.27174922,0.2847202,1.21e-06,0.00320858,0.25032356,0.26221399,4.674e-05,0.00246389,0.25032356,0.26221399,4.674e-05,0.00246389,0.24276237,0.253122,0.0,0.0017
+[H]C(=O)C([H])([H])C([H])([H])C([H])([H])[H],0.16248157,0.2831301,0.00014285,0.03800648,0.15685136,0.28964471,0.00011121,0.00295954,0.15685136,0.28964471,0.00011121,0.00295954,0.15705927,0.29117225,0.0001,0.0086
+[H]C(=O)OC([H])([H])C([H])([H])[H],0.21922484,0.29116863,0.00118966,0.1983228,0.21374846,0.29761298,0.00141911,0.13144607,0.21374846,0.29761298,0.00141911,0.13144607,0.21134537,0.29351686,0.0012,0.1569
+[H]C(=O)C([H])([H])OC([H])([H])[H],0.16218774,0.2542367,4.712e-05,0.00803318,0.15732444,0.2169363,1.1e-05,0.0074424,0.15732444,0.2169363,1.1e-05,0.0074424,0.15693432,0.23941451,0.0001,0.0077
+[H]OC([H])([H])C([H])([H])C([H])=O,0.16054398,0.27135552,0.00024042,0.0155196,0.15477311,0.23438168,0.00025911,0.02709984,0.15477311,0.23438168,0.00025911,0.02709984,0.15519608,0.26640321,0.0001,0.0453
+[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],0.34156892,0.35164028,0.0103997,0.0002941,0.3475461,0.34873914,0.0003183,0.01573699,0.3475461,0.34873914,0.0003183,0.01573699,0.33374267,0.33488558,0.0092,0.0004
+[H]C([H])([H])OC([H])([H])C([H])([H])C([H])([H])[H],0.27214182,0.30575695,0.04370748,0.00010445,0.28581228,0.30262034,0.06079893,0.00319842,0.28581228,0.30262034,0.06079893,0.00319842,0.27664157,0.30496428,0.0451,0.0001
+[H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H],0.26965359,0.30469308,0.04264892,2e-08,0.28374167,0.3099588,0.05416898,3.4e-07,0.28374167,0.3099588,0.05416898,3.4e-07,0.275201,0.30735298,0.0423,0.0
+[H]OC([H])([H])C([H])([H])OC([H])([H])[H],0.27956926,0.28965933,0.03053984,0.00914709,0.29284471,0.29584633,0.0496943,0.0109872,0.29284471,0.29584633,0.0496943,0.0109872,0.28218704,0.2859171,0.0271,0.0067
+[H]C#CC1([H])N([H])C1([H])[H],0.24548307,0.26246943,0.01639424,0.09393135,0.226906,0.24255173,0.00829351,0.05935124,0.226906,0.24255173,0.00829351,0.05935124,0.22433258,0.23961663,0.0076,0.0307
+[H]C#CC1([H])OC1([H])[H],0.25322138,0.26846755,0.0137783,0.02329164,0.23191158,0.24796341,0.00788749,0.00129753,0.23191158,0.24796341,0.00788749,0.00129753,0.2263097,0.24158639,0.0065,0.0009
+[H]C1([H])C([H])([H])C1([H])C#N,0.28890531,0.30933852,0.00359689,0.06522847,0.26506247,0.28484757,0.00161683,0.03374209,0.26506247,0.28484757,0.00161683,0.03374209,0.26109293,0.28016951,0.0014,0.0319
+[H]N1C([H])([H])C1([H])C#N,0.26145664,0.28006581,0.02659172,0.12361203,0.24421862,0.25977465,0.01989878,0.07748948,0.24421862,0.25977465,0.01989878,0.07748948,0.2476684,0.26670088,0.0193,0.0785
+[H]C1([H])OC1([H])C#N,0.27024083,0.28743412,0.01507125,0.00639324,0.2545432,0.26525702,0.00972344,0.00499871,0.2545432,0.26525702,0.00972344,0.00499871,0.2586197,0.26936888,0.013,0.0051
+[H]C(=O)C1([H])C([H])([H])C1([H])[H],0.16841157,0.27839305,9.361e-05,0.15016354,0.16234313,0.27170209,3.733e-05,0.21059024,0.16234313,0.27170209,3.733e-05,0.21059024,0.1632258,0.27292254,0.0001,0.2453
+[H]C(=O)C1([H])N([H])C1([H])[H],0.1639015,0.2167635,0.00012639,0.10419195,0.16026836,0.19775146,9.496e-05,0.06732419,0.16026836,0.19775146,9.496e-05,0.06732419,0.16007639,0.21310566,0.0001,0.0838
+[H]C(=O)C1([H])OC1([H])[H],0.16057224,0.24210316,0.00022107,0.02483587,0.1528321,0.22308304,0.00010905,0.01236046,0.1528321,0.22308304,0.00010905,0.01236046,0.15471466,0.24111232,0.0002,0.0156
+[H]C(=O)N1C([H])([H])C1([H])[H],0.19405979,0.24859814,0.00726443,0.19642927,0.19025341,0.25704223,0.00436891,0.17658342,0.19025341,0.25704223,0.00436891,0.17658342,0.18957874,0.25277656,0.0043,0.1706
+[H]C([H])([H])C([H])([H])C1([H])C([H])([H])C1([H])[H],0.3113943,0.32088805,0.01223365,0.00081623,0.3151958,0.32237214,0.01218629,0.00640586,0.3151958,0.32237214,0.01218629,0.00640586,0.30430279,0.31357832,0.008,0.0018
+[H]C([H])([H])C([H])([H])C1([H])OC1([H])[H],0.29577965,0.29959653,0.03209742,0.01138111,0.30543443,0.31735389,0.00491361,0.0244122,0.30543443,0.31735389,0.00491361,0.0244122,0.30135549,0.31149463,0.0056,0.0122
+[H]C([H])([H])C([H])([H])N1C([H])([H])C1([H])[H],0.26256816,0.27800884,0.06098542,0.01199141,0.27202164,0.29222279,0.05255358,0.01872135,0.27202164,0.29222279,0.05255358,0.01872135,0.26913368,0.28117276,0.0408,0.0147
+[H]C([H])([H])OC1([H])C([H])([H])C1([H])[H],0.27753117,0.29766487,0.02886068,0.01289779,0.28563595,0.30270782,0.02743278,0.00668133,0.28563595,0.30270782,0.02743278,0.00668133,0.27980201,0.2979819,0.0246,0.0074
+[H]OC([H])([H])C1([H])C([H])([H])C1([H])[H],0.2650839,0.31902173,0.00138493,0.03443781,0.27672215,0.31568554,0.00477651,0.02244831,0.27672215,0.31568554,0.00477651,0.02244831,0.26201534,0.31232517,0.0014,0.0271
+[H]OC([H])([H])C1([H])OC1([H])[H],0.28038788,0.29846955,0.00129392,0.034411,0.29038603,0.30720007,0.00054301,0.0057679,0.29038603,0.30720007,0.00054301,0.0057679,0.27875098,0.30225585,0.0022,0.0154
+[H]C1=C([H])C([H])([H])C([H])([H])C1([H])[H],0.27633507,0.27706103,0.00299456,0.26775176,0.26435959,0.2770769,0.25654997,0.00620561,0.26435959,0.2770769,0.25654997,0.00620561,0.25781489,0.26482666,0.2517,0.0022
+[H]C1=C([H])C([H])([H])OC1([H])[H],0.23438991,0.26518154,0.0718407,0.02051454,0.21985889,0.27643798,0.07951338,0.03589943,0.21985889,0.27643798,0.07951338,0.03589943,0.23363016,0.2643085,0.1202,0.0165
+[H]C1([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.33796985,0.3479977,0.0039942,0.01412012,0.33400772,0.34457955,1.685e-05,0.00013168,0.33400772,0.34457955,1.685e-05,0.00013168,0.32396,0.33487455,0.0003,0.0008
+[H]C1([H])OC([H])([H])C([H])([H])C1([H])[H],0.26772704,0.31263421,0.02504043,0.01176639,0.2798477,0.30382754,0.02191863,0.05689873,0.2798477,0.30382754,0.02191863,0.05689873,0.27566036,0.30807694,0.0201,0.0702
+[H]C1([H])OC([H])([H])C([H])([H])O1,0.28050746,0.29105021,0.03002768,0.0146792,0.29058641,0.30426944,0.05127865,0.01341046,0.29058641,0.30426944,0.05127865,0.01341046,0.28425236,0.29551235,0.0333,0.0101
+[H]C1([H])C([H])([H])C2([H])C([H])([H])C12[H],0.29212323,0.29994256,0.00771218,0.00797423,0.29524522,0.32023682,0.00312773,0.00037969,0.29524522,0.32023682,0.00312773,0.00037969,0.28705266,0.29983407,0.0023,0.0077
+[H]C1([H])C([H])([H])C2([H])OC12[H],0.28357732,0.29233754,0.00647521,0.01655099,0.29816272,0.30594425,0.01255051,0.00625437,0.29816272,0.30594425,0.01255051,0.00625437,0.29383658,0.30283649,0.0139,0.0036
+[H]c1nn([H])c([H])c1[H],0.24297512,0.27070465,0.04368596,0.08422222,0.25476772,0.25530128,0.00696633,0.05492167,0.25476772,0.25530128,0.00696633,0.05492167,0.24905385,0.25726365,0.0788,0.0054
+[H]c1nnn([H])c1[H],0.2240314,0.24378676,0.00763993,0.05780037,0.21125898,0.25466904,0.00904743,0.08535124,0.21125898,0.25466904,0.00904743,0.08535124,0.21632123,0.24705836,0.0084,0.1073
+[H]c1nc([H])n([H])n1,0.25972924,0.28260861,0.02989056,0.10017592,0.23125188,0.27099144,0.00612181,0.06942498,0.23125188,0.27099144,0.00612181,0.06942498,0.23875302,0.26503981,0.0055,0.0947
+[H]c1nnc([H])n1[H],0.22846524,0.26064682,0.0,0.01003448,0.21917301,0.24224578,1e-08,0.01804876,0.21917301,0.24224578,1e-08,0.01804876,0.23095849,0.24401185,0.0,0.0133
+[H]c1nn([H])nc1[H],0.23960236,0.24630203,0.06878708,0.0,0.2364468,0.25419325,0.0,0.08042601,0.2364468,0.25419325,0.0,0.08042601,0.23922341,0.24771985,0.0,0.0974
+[H]c1noc([H])c1[H],0.24335983,0.24997668,0.07838544,0.00638845,0.23942521,0.24774718,0.00695404,0.09869036,0.23942521,0.24774718,0.00695404,0.09869036,0.23908744,0.2438869,0.106,0.0054
+[H]c1nnoc1[H],0.22038866,0.22717301,0.00611209,0.08684004,0.20613887,0.23265742,0.00727179,0.08730361,0.20613887,0.23265742,0.00727179,0.08730361,0.20914041,0.22534686,0.0065,0.0941
+[H]c1nnc([H])o1,0.23015361,0.27626092,0.0,0.14871209,0.21800902,0.25332329,0.0,0.02117671,0.21800902,0.25332329,0.0,0.02117671,0.22931579,0.2544119,0.0,0.0152
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+[H]C#CC(=NO[H])C([H])([H])[H],0.21191083,0.22025788,0.0022852,0.35318064,0.19597313,0.2044042,0.00124408,0.00134684,0.19597313,0.2044042,0.00124408,0.00134684,0.2012981,0.20685093,0.0005,0.2529
+[H]ON=C(C([H])([H])[H])C([H])([H])O[H],0.24433838,0.26388309,0.00229422,0.00560536,0.23582394,0.23670699,0.0022538,0.07392228,0.23582394,0.23670699,0.0022538,0.07392228,0.23977097,0.25566873,0.0018,0.1987
+[H]ON=C(C([H])([H])[H])C([H])([H])C([H])([H])[H],0.23492546,0.25547342,0.00321651,0.24169739,0.22570469,0.2559625,0.00304566,0.22424574,0.22570469,0.2559625,0.00304566,0.22424574,0.23045134,0.25510647,0.0025,0.1424
+[H]ON=C1C([H])([H])C([H])([H])C1([H])[H],0.22618794,0.24623017,0.00420547,0.20623588,0.21691444,0.24417113,0.00389673,0.17513397,0.21691444,0.24417113,0.00389673,0.17513397,0.22234812,0.24767943,0.0034,0.2039
+[H]ON=C1C([H])([H])N([H])C1([H])[H],0.21704329,0.23167675,0.01004396,0.00853127,0.20045993,0.22147695,0.00784639,0.00494623,0.20045993,0.22147695,0.00784639,0.00494623,0.21542822,0.22736808,0.0118,0.0082
+[H]ON=C1C([H])([H])OC1([H])[H],0.23068858,0.23463949,0.00328952,0.05251117,0.22032202,0.22409154,0.00315469,0.04427943,0.22032202,0.22409154,0.00315469,0.04427943,0.22553796,0.23923076,0.0028,0.1036
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+[H]c1c([H])n([H])c(=O)n1[H],0.21795951,0.25091785,0.00034585,2e-08,0.22481728,0.22816476,9.186e-05,0.11278104,0.22481728,0.22816476,9.186e-05,0.11278104,0.21464178,0.22602673,0.0004,0.1266
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+[H]c1c([H])c(C([H])([H])[H])n([H])c1[H],0.22415609,0.24016787,0.0014802,0.03780505,0.22990899,0.2391355,0.00142772,0.25045549,0.22990899,0.2391355,0.00142772,0.25045549,0.21708929,0.23086294,0.0014,0.2255
+[H]c1oc(C([H])([H])[H])c([H])c1[H],0.2404671,0.25200274,0.22055615,0.01127737,0.2325055,0.25711222,0.23183966,0.00230413,0.2325055,0.25711222,0.23183966,0.00230413,0.22480665,0.25610605,0.2106,0.0008
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+[H]c1nc(C([H])([H])[H])oc1[H],0.24683573,0.24735168,0.19906053,0.00235565,0.23743991,0.23966355,0.00198708,0.21004933,0.23743991,0.23966355,0.00198708,0.21004933,0.23444232,0.24508493,0.2016,0.0024
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+[H]Oc1c([H])c([H])c([H])n1[H],0.20717517,0.2293347,0.00019631,0.0018415,0.21295717,0.22958032,0.00031072,0.00080629,0.21295717,0.22958032,0.00031072,0.00080629,0.19843533,0.22102882,0.0004,0.0016
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+[H]c1nc([H])c([H])nc1[H],0.1912193,0.25687755,0.07893291,0.10837408,0.14682754,0.17110961,0.00541214,0.0,0.14682754,0.17110961,0.00541214,0.0,0.15334758,0.18305206,0.0051,0.0
+[H]c1nc([H])c([H])c([H])n1,0.20483998,0.25821939,0.0268979,0.06529228,0.15947757,0.17111837,0.00526763,2e-08,0.15947757,0.17111837,0.00526763,2e-08,0.16792972,0.18101983,0.0051,0.0
+[H]c1nc([H])nc([H])n1,0.17537422,0.21750193,0.01441389,0.0,0.16719443,0.16944501,0.0,0.01429093,0.16719443,0.16944501,0.0,0.01429093,0.17573895,0.17913826,0.0,0.0
+[H]C([H])([H])C(C#N)(C([H])([H])[H])C([H])([H])[H],0.33068997,0.33069084,0.00822556,0.00821035,0.28833804,0.30227587,4e-08,0.00505262,0.28833804,0.30227587,4e-08,0.00505262,0.28397306,0.29590557,0.0,0.0043
+[H]N([H])C(C#N)(C([H])([H])[H])C([H])([H])[H],0.26152827,0.29954843,0.02171006,0.00075802,0.26264358,0.26792575,0.0222203,4.99e-05,0.26264358,0.26792575,0.0222203,4.99e-05,0.25803539,0.27721854,0.0188,0.0
+[H]C#CC(O[H])(C([H])([H])[H])C([H])([H])[H],0.26388443,0.27152376,0.00377834,0.01227186,0.2440063,0.26065596,0.0001056,0.00298491,0.2440063,0.26065596,0.0001056,0.00298491,0.23771669,0.25229147,0.0,0.0025
+[H]OC(C#N)(C([H])([H])[H])C([H])([H])[H],0.27590459,0.3088037,0.01232528,0.00424511,0.27129514,0.28782665,0.00015228,0.00474156,0.27129514,0.28782665,0.00015228,0.00474156,0.27098953,0.28101842,0.0028,0.007
+[H]C(=O)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],0.16369157,0.27307213,2.313e-05,0.03312249,0.1587759,0.28146118,5.69e-05,0.02809067,0.1587759,0.28146118,5.69e-05,0.02809067,0.15867624,0.28184895,0.0,0.0223
+[H]OC([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],0.26399263,0.32536233,0.00019095,0.02471762,0.27713169,0.30941292,0.00164789,0.01634385,0.27713169,0.30941292,0.00164789,0.01634385,0.26215866,0.31448235,0.0,0.0363
+[H]OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],0.26393082,0.32294017,0.01635393,0.05971283,0.27437675,0.32492199,0.00841709,0.01110274,0.27437675,0.32492199,0.00841709,0.01110274,0.26637381,0.31924874,0.0111,0.0387
+[H]C([H])([H])OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],0.26776467,0.29616547,0.00047991,0.02485175,0.27807827,0.30554014,7.408e-05,0.0089276,0.27807827,0.30554014,7.408e-05,0.0089276,0.27754561,0.30227423,0.0,0.0167
+[H]N([H])C(=O)C#CC([H])([H])[H],0.19107947,0.2417704,9.497e-05,0.0005402,0.17996557,0.2145376,0.0003824,4.246e-05,0.17996557,0.2145376,0.0003824,4.246e-05,0.18488953,0.21456094,0.0001,0.0001
+[H]C#CC([H])([H])C(=O)C([H])([H])[H],0.16987709,0.26306689,0.00028948,0.01036804,0.16396316,0.23410616,0.00033865,0.00314287,0.16396316,0.23410616,0.00033865,0.00314287,0.16538666,0.23777916,0.0002,0.0002
+[H]N([H])C(=O)C([H])([H])C#N,0.2180984,0.26260903,0.00047368,0.01321536,0.2147753,0.26697852,0.00106806,0.00167423,0.2147753,0.26697852,0.00106806,0.00167423,0.21347683,0.27095645,0.0005,0.008
+[H]N=C(OC([H])=O)C([H])([H])[H],0.20202314,0.23895237,0.00032142,0.00324134,0.19153697,0.22931865,0.00045833,0.00251954,0.19153697,0.22931865,0.00045833,0.00251954,0.19443701,0.23147298,0.0005,0.0023
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+[H]N=C([H])N([H])C(=O)C([H])([H])[H],0.18575493,0.223863,4.053e-05,0.00346479,0.17510017,0.21417601,2.122e-05,0.00352572,0.17510017,0.21417601,2.122e-05,0.00352572,0.17982547,0.21620731,0.0001,0.0023
+[H]C(=O)N([H])C(=O)C([H])([H])[H],0.17565825,0.20717557,0.00131616,6.04e-06,0.16596657,0.19904445,0.00117248,1.55e-06,0.16596657,0.19904445,0.00117248,1.55e-06,0.16948054,0.2001405,0.0013,0.0
+[H]N=C([H])OC(=O)C([H])([H])[H],0.21288856,0.23193095,6.98e-06,0.00399677,0.20236126,0.22273111,1.86e-06,0.00356426,0.20236126,0.22273111,1.86e-06,0.00356426,0.20679948,0.22424438,0.0,0.0029
+[H]N=C([H])N([H])C(=O)N([H])[H],0.20979379,0.23719472,0.00190595,0.00501673,0.19898868,0.22894326,0.00135113,0.00142915,0.19898868,0.22894326,0.00135113,0.00142915,0.20270193,0.23049177,0.0013,0.0014
+[H]N=C([H])OC(=O)N([H])[H],0.23203723,0.26368264,0.0027378,0.00056222,0.2221293,0.25493776,0.00202843,0.00036084,0.2221293,0.25493776,0.00202843,0.00036084,0.22383279,0.25691453,0.0017,0.0003
+[H]C#CC([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H],0.27032048,0.28234647,1.388e-05,0.00600597,0.24892428,0.26014499,2.332e-05,0.00470539,0.24892428,0.26014499,2.332e-05,0.00470539,0.24182526,0.25147931,0.0,0.0027
+[H]C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C#N,0.31551866,0.32842663,3.368e-05,0.01171728,0.28610287,0.30018845,4.826e-05,0.00929223,0.28610287,0.30018845,4.826e-05,0.00929223,0.28146308,0.29357566,0.0,0.0059
+[H]C([H])([H])N(C([H])([H])[H])C([H])([H])C#N,0.23201981,0.26794545,0.03158897,0.04945176,0.22104379,0.24809809,0.00645226,0.01136423,0.22104379,0.24809809,0.00645226,0.01136423,0.23113856,0.26169562,0.0143,0.0479
+[H]C(=O)OC([H])(C([H])([H])[H])C([H])([H])[H],0.21879907,0.28916151,0.00090057,0.20838979,0.21347322,0.29611545,0.00108647,0.11886522,0.21347322,0.29611545,0.00108647,0.11886522,0.21108445,0.29264958,0.0009,0.1658
+[H]OC([H])(C([H])([H])[H])C([H])([H])C([H])=O,0.15915252,0.26404733,0.00015519,0.00625287,0.15337585,0.23934164,0.00022133,0.01750504,0.15337585,0.23934164,0.00022133,0.01750504,0.15395027,0.2612877,0.0001,0.0022
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+[H]C(=O)C([H])([H])C([H])([H])C([H])=O,0.16211806,0.16311074,0.0007298,0.0,0.15600576,0.15762706,0.001185,0.0,0.15600576,0.15762706,0.001185,0.0,0.15653375,0.15748556,0.0005,0.0
+[H]C(=O)N([H])C([H])([H])C([H])=O,0.16105542,0.2160124,0.00077821,0.00083712,0.15457386,0.20740379,0.00088344,0.00292231,0.15457386,0.20740379,0.00088344,0.00292231,0.15515933,0.21026862,0.0006,0.001
+[H]C(=O)OC([H])([H])C([H])=O,0.1607663,0.2188628,0.00017074,0.00127876,0.15581776,0.21289702,0.00012147,0.00162965,0.15581776,0.21289702,0.00012147,0.00162965,0.15543127,0.21068756,0.0001,0.0013
+[H]C([H])([H])C#CC#CC([H])([H])[H],0.20329058,0.21165426,0.0,0.00097488,0.17411091,0.18189985,1e-08,0.00123033,0.17411091,0.18189985,1e-08,0.00123033,0.1741477,0.1808912,0.0,0.0008
+[H]C#CC([H])([H])C#CC([H])([H])[H],0.26900812,0.27405047,0.00061747,7e-08,0.2403301,0.24991809,0.00158584,0.00051432,0.2403301,0.24991809,0.00158584,0.00051432,0.23930793,0.24459248,0.0006,0.0
+[H]C([H])([H])C#CC([H])([H])C#N,0.27056972,0.28347396,3.353e-05,0.00142415,0.24084389,0.2529607,0.00010266,0.00321968,0.24084389,0.2529607,0.00010266,0.00321968,0.24031486,0.25087662,0.0,0.001
+[H]C(=O)C([H])([H])C#CC([H])([H])[H],0.16425579,0.26092185,0.00051553,0.00266263,0.15767387,0.20984951,0.00122867,0.00424052,0.15767387,0.20984951,0.00122867,0.00424052,0.1581838,0.22809939,0.0006,0.0032
+[H]C(=O)OC([H])=NC([H])([H])[H],0.21378596,0.22291596,0.00048611,0.00195853,0.20189971,0.21323958,1.36e-06,0.00336466,0.20189971,0.21323958,1.36e-06,0.00336466,0.20519721,0.21307626,0.0004,0.0017
+[H]C#CC#CC([H])([H])C([H])([H])[H],0.20300441,0.21160822,3.65e-06,0.00121649,0.1751881,0.18334094,9.48e-06,0.00092722,0.1751881,0.18334094,9.48e-06,0.00092722,0.17374346,0.18085446,0.0,0.0006
+[H]C([H])([H])C([H])([H])C#CC#N,0.22013871,0.22919345,4.84e-06,0.00164022,0.18914892,0.19846345,9.55e-06,0.00116984,0.18914892,0.19846345,9.55e-06,0.00116984,0.18793972,0.19603193,0.0,0.0009
+[H]C#CC#CC([H])([H])O[H],0.19708296,0.21071263,2.78e-05,0.00182728,0.16828069,0.18197174,0.00010705,0.00094977,0.16828069,0.18197174,0.00010705,0.00094977,0.16700731,0.17970053,0.0,0.001
+[H]OC([H])([H])C#CC#N,0.21331774,0.22892475,2.319e-05,0.00099295,0.18132677,0.19725281,0.00013672,0.00096174,0.18132677,0.19725281,0.00013672,0.00096174,0.18081771,0.19532266,0.0,0.0006
+[H]C(=O)C#CC([H])([H])C([H])([H])[H],0.14893573,0.205552,0.00023589,0.00010701,0.13958608,0.17506678,0.00018328,3.183e-05,0.13958608,0.17506678,0.00018328,3.183e-05,0.14463432,0.17649599,0.0003,0.0001
+[H]OC([H])([H])C#CC([H])=O,0.14940444,0.21580617,0.00022158,3.5e-05,0.13999741,0.18507477,0.0001769,7.76e-06,0.13999741,0.18507477,0.0001769,7.76e-06,0.14504591,0.1864183,0.0003,0.0
+[H]C([H])([H])C([H])([H])C#CC([H])([H])C([H])([H])[H],0.26572546,0.2767183,5.671e-05,0.04689383,0.24071271,0.25193012,0.00048464,0.02449465,0.24071271,0.25193012,0.00048464,0.02449465,0.2381246,0.24763533,0.0001,0.0198
+[H]OC([H])([H])C#CC([H])([H])O[H],0.25090362,0.25571065,0.00069561,0.00065566,0.22962571,0.23894553,7.095e-05,0.00132348,0.22962571,0.23894553,7.095e-05,0.00132348,0.22705938,0.23584615,0.0003,0.0007
+[H]C(=NC([H])([H])C([H])([H])[H])OC([H])([H])[H],0.22197756,0.27873582,0.00130569,0.01560222,0.21302541,0.26350607,0.00140079,0.31421963,0.21302541,0.26350607,0.00140079,0.31421963,0.21324531,0.25845433,0.001,0.3015
+[H]OC([H])([H])C([H])([H])C#CC([H])([H])[H],0.27101363,0.28338545,6.774e-05,0.00281714,0.24478927,0.25594392,1.331e-05,0.00065505,0.24478927,0.25594392,1.331e-05,0.00065505,0.24194653,0.25186518,0.0,0.0008
+[H]C([H])([H])C#CC([H])([H])OC([H])([H])[H],0.25485197,0.26989784,0.00292071,0.02535591,0.23043824,0.25125114,0.00030255,0.00585459,0.23043824,0.25125114,0.00030255,0.00585459,0.22847791,0.24753243,0.0,0.0058
+[H]C#CC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],0.27150428,0.28344206,2.12e-06,0.00712628,0.25007069,0.26115032,2.228e-05,0.00562171,0.25007069,0.26115032,2.228e-05,0.00562171,0.24287629,0.25231352,0.0,0.0032
+[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C#N,0.31665028,0.32987422,4.4e-07,0.01722061,0.28736889,0.30168944,3.926e-05,0.01194298,0.28736889,0.30168944,3.926e-05,0.01194298,0.28228259,0.29441355,0.0,0.0075
+[H]N(C([H])([H])C#N)C([H])([H])C([H])([H])[H],0.24048739,0.28458468,0.0037346,0.04016013,0.2299766,0.25831727,0.00268857,0.01964258,0.2299766,0.25831727,0.00268857,0.01964258,0.23617321,0.27180536,0.0019,0.0067
+[H]C([H])(C#N)OC([H])([H])C([H])([H])[H],0.26802315,0.30062659,0.01787018,0.02691616,0.25314147,0.2803407,0.00716162,0.00181144,0.25314147,0.2803407,0.00716162,0.00181144,0.26022932,0.27775508,0.0059,0.0082
+[H]C#CC([H])([H])C([H])([H])OC([H])([H])[H],0.27168103,0.2846016,0.00024642,0.00380842,0.2502648,0.26214444,5.192e-05,0.00287833,0.2502648,0.26214444,5.192e-05,0.00287833,0.24285057,0.253122,0.0,0.002
+[H]C([H])([H])OC([H])([H])C([H])([H])C#N,0.27876447,0.31162858,0.03428575,0.000866,0.28325583,0.28759532,0.00480207,0.00053816,0.28325583,0.28759532,0.00480207,0.00053816,0.28172033,0.28262436,0.0026,0.0326
+[H]C#CC([H])([H])C([H])([H])C([H])([H])O[H],0.26761173,0.27200623,0.00039723,1.58e-06,0.250453,0.26157968,1.491e-05,0.00391467,0.250453,0.26157968,1.491e-05,0.00391467,0.24319234,0.25268469,0.0,0.0023
+[H]OC([H])([H])C([H])([H])C([H])([H])C#N,0.27052567,0.31440921,0.00034521,0.02001482,0.28001431,0.28779241,0.00216936,4.745e-05,0.28001431,0.28779241,0.00216936,4.745e-05,0.26710145,0.28252514,0.0,0.0
+[H]C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],0.16263258,0.28228761,0.00019786,0.03508525,0.15706771,0.28802652,0.00017143,0.00250783,0.15706771,0.28802652,0.00017143,0.00250783,0.15726506,0.29076066,0.0001,0.0109
+[H]C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])[H],0.21719901,0.25839039,0.00096661,0.04065356,0.21350046,0.2682192,0.00134366,0.056495,0.21350046,0.2682192,0.00134366,0.056495,0.21194438,0.25685206,0.0011,0.0119
+[H]C(=O)C([H])([H])OC([H])([H])C([H])([H])[H],0.16214164,0.25133059,4.396e-05,0.00833425,0.15727102,0.21583285,1.038e-05,0.00733368,0.15727102,0.21583285,1.038e-05,0.00733368,0.15694167,0.23835245,0.0001,0.0075
+[H]C(=O)C([H])([H])C([H])([H])OC([H])([H])[H],0.16151027,0.27161036,8.641e-05,0.00065662,0.15598442,0.22047771,4.315e-05,0.00038507,0.15598442,0.22047771,4.315e-05,0.00038507,0.15619198,0.25781857,0.0001,0.0002
+[H]OC([H])([H])C([H])([H])C([H])([H])C([H])=O,0.1632848,0.26936237,0.00010396,0.00045831,0.15780548,0.24174513,7.418e-05,0.00219056,0.15780548,0.24174513,7.418e-05,0.00219056,0.15782733,0.26591444,0.0001,0.0001
+[H]N=C([H])OC([H])([H])C([H])([H])O[H],0.23642179,0.27470315,0.00235447,0.28021272,0.22853815,0.26957137,0.00186089,0.00966795,0.22853815,0.26957137,0.00186089,0.00966795,0.22829783,0.27270572,0.0015,0.2516
+[H]OC([H])([H])C([H])([H])OC([H])=O,0.21960562,0.28390649,0.00149549,0.05040649,0.2132471,0.26633964,0.00182321,0.06162731,0.2132471,0.26633964,0.00182321,0.06162731,0.21152177,0.27976159,0.0015,0.0503
+[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],0.33466691,0.35365739,0.0,0.03716445,0.34377539,0.34751334,0.0,0.0,0.34377539,0.34751334,0.0,0.0,0.32875946,0.33438211,0.0,0.0
+[H]OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],0.26582927,0.31881612,0.0004682,0.02115033,0.27809364,0.30920135,0.001175,0.00757776,0.27809364,0.30920135,0.001175,0.00757776,0.26248941,0.31206057,0.0001,0.0152
+[H]C([H])([H])OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],0.27155849,0.30718945,0.04292709,2.48e-06,0.28553735,0.30244063,0.05960163,0.00327224,0.28553735,0.30244063,0.05960163,0.00327224,0.2763145,0.30685687,0.0444,0.0
+[H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])C([H])([H])[H],0.26919407,0.30204143,0.03961324,4.403e-05,0.28422317,0.30096292,0.0511139,0.00109756,0.28422317,0.30096292,0.0511139,0.00109756,0.27535167,0.30440936,0.0396,0.0
+[H]OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H],0.27747556,0.28917321,0.03019925,0.00830926,0.29120553,0.29527219,0.0399735,0.008888,0.29120553,0.29527219,0.0399735,0.008888,0.2821356,0.28583993,0.0265,0.006
+[H]OC([H])([H])C([H])([H])C([H])([H])OC([H])([H])[H],0.26672246,0.27206227,0.00142262,0.04126516,0.2783997,0.28496477,2.5e-06,0.05679215,0.2783997,0.28496477,2.5e-06,0.05679215,0.26327952,0.27658277,0.0002,0.0428
+[H]C([H])([H])OC([H])([H])C([H])([H])OC([H])([H])[H],0.27496428,0.27556077,0.07322836,3e-08,0.28839826,0.28974374,2e-08,0.1159277,0.28839826,0.28974374,2e-08,0.1159277,0.27870321,0.27887226,0.0757,0.0
+[H]OC([H])([H])C([H])([H])C([H])([H])C([H])([H])O[H],0.26673161,0.26680639,0.0,0.00102005,0.27850669,0.27890028,0.0,0.0022986,0.27850669,0.27890028,0.0,0.0022986,0.26323909,0.26336772,0.0,0.0002
+[H]C#CC1([H])C([H])([H])C([H])([H])C1([H])[H],0.26298952,0.27450871,5e-08,0.01331859,0.24241632,0.25367157,6.94e-06,0.00817566,0.24241632,0.25367157,6.94e-06,0.00817566,0.23638269,0.24593384,0.0,0.0065
+[H]C#CC1([H])C([H])([H])OC1([H])[H],0.25689444,0.26286789,1.805e-05,1.239e-05,0.2420294,0.25348947,1.549e-05,0.00569974,0.2420294,0.25348947,1.549e-05,0.00569974,0.23631654,0.2463785,0.0,0.0061
+[H]C1([H])C([H])([H])C([H])(C#N)C1([H])[H],0.30282367,0.31501879,0.00012431,0.02555217,0.27639343,0.29032164,4.43e-06,0.01296288,0.27639343,0.29032164,4.43e-06,0.01296288,0.27282699,0.2846125,0.0,0.0113
+[H]N1C([H])([H])C([H])([H])C1([H])C#N,0.23972243,0.26083677,0.01855628,0.01274002,0.22974758,0.24616501,0.02096068,0.00436609,0.22974758,0.24616501,0.02096068,0.00436609,0.23597477,0.25832203,0.0177,0.0066
+[H]C1([H])OC([H])(C#N)C1([H])[H],0.24535995,0.27615878,0.00527899,0.01512539,0.23631073,0.26544468,0.00450863,0.00268625,0.23631073,0.26544468,0.00450863,0.00268625,0.24497468,0.26251513,0.0044,0.0015
+[H]C1([H])OC([H])([H])C1([H])C#N,0.25702895,0.27220223,2.649e-05,1.897e-05,0.25458942,0.26011976,1.354e-05,0.00260247,0.25458942,0.26011976,1.354e-05,0.00260247,0.26202269,0.270758,0.0002,0.0
+[H]C(=O)C1([H])C([H])([H])C([H])([H])C1([H])[H],0.15899113,0.28127768,5.518e-05,0.0489025,0.15326256,0.26711984,1.982e-05,0.0022951,0.15326256,0.26711984,1.982e-05,0.0022951,0.15422957,0.27906335,0.0001,0.0688
+[H]C(=O)C1([H])OC([H])([H])C1([H])[H],0.15512868,0.22863769,2.703e-05,0.00875769,0.14881742,0.20632884,4.77e-05,0.00568992,0.14881742,0.20632884,4.77e-05,0.00568992,0.15037456,0.22446855,0.0,0.0074
+[H]C(=O)N1C([H])([H])C([H])([H])C1([H])[H],0.20946471,0.2457138,0.00186731,0.25574353,0.20428097,0.25297764,0.00204035,0.19248492,0.20428097,0.25297764,0.00204035,0.19248492,0.20496936,0.24957202,0.0018,0.2163
+[H]C([H])([H])N=C1OC([H])([H])C1([H])[H],0.24097187,0.27310955,0.00776972,0.0002776,0.22801282,0.27183224,0.00808347,0.18459909,0.22801282,0.27183224,0.00808347,0.18459909,0.23089601,0.27187886,0.006,0.2064
+[H]C([H])([H])C([H])([H])C1([H])OC([H])([H])C1([H])[H],0.26315075,0.27284041,0.00592748,0.0153973,0.27731098,0.2895755,0.00921683,0.0120121,0.27731098,0.2895755,0.00921683,0.0120121,0.27042726,0.28356514,0.0036,0.0151
+[H]C([H])([H])C([H])([H])C1([H])C([H])([H])OC1([H])[H],0.25844198,0.27081405,0.00017833,0.02792589,0.27237033,0.28025741,0.0058219,0.03000445,0.27237033,0.28025741,0.0058219,0.03000445,0.26393733,0.279056,0.0003,0.0317
+[H]OC([H])([H])C1([H])C([H])([H])C([H])([H])C1([H])[H],0.26452595,0.31683964,0.00028224,0.03107492,0.27683867,0.31138057,0.00176533,0.01418313,0.27683867,0.31138057,0.00176533,0.01418313,0.2617434,0.31189887,0.0,0.0262
+[H]OC([H])([H])C1([H])OC([H])([H])C1([H])[H],0.25890151,0.27470634,0.00028879,0.00871289,0.27089723,0.28603071,0.00035758,0.00617442,0.27089723,0.28603071,0.00035758,0.00617442,0.26310312,0.28452063,0.0003,0.0064
+[H]OC([H])([H])C1([H])C([H])([H])OC1([H])[H],0.26171632,0.26865621,0.00056088,0.00046514,0.27657727,0.28057858,0.00047001,0.00217173,0.27657727,0.28057858,0.00047001,0.00217173,0.2654661,0.2668148,0.0001,0.0008
+[H]C#CC([H])([H])C1([H])OC1([H])[H],0.2704591,0.28213818,0.00012237,0.01115957,0.24845396,0.25975227,9.831e-05,0.00758174,0.24845396,0.25975227,9.831e-05,0.00758174,0.24173339,0.25177698,0.0,0.0037
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+[H]C1([H])C([H])([H])C2([H])C([H])([H])C1([H])C2([H])[H],0.32760145,0.32809351,0.00072755,0.0,0.33416935,0.33804042,7.5e-07,0.00672973,0.33416935,0.33804042,7.5e-07,0.00672973,0.32349696,0.32691465,0.0,0.0023
+[H]C([H])([H])C1([H])C2([H])C([H])([H])C1([H])C2([H])[H],0.32971869,0.34205269,0.05320272,0.01025839,0.338167,0.35125501,0.06688028,0.04780747,0.338167,0.35125501,0.06688028,0.04780747,0.32553287,0.34059275,0.0474,0.0374
+[H]OC1([H])C2([H])C([H])([H])C1([H])C2([H])[H],0.26452716,0.31071119,0.0060756,0.01691125,0.27507294,0.31526036,0.00233955,0.01820317,0.27507294,0.31526036,0.00233955,0.01820317,0.26481931,0.31125576,0.0046,0.0074
+[H]OC1([H])C2([H])OC1([H])C2([H])[H],0.24498782,0.27150095,0.01006749,0.00377915,0.2609461,0.28830696,0.00482315,0.00243864,0.2609461,0.28830696,0.00482315,0.00243864,0.25421713,0.27431901,0.0033,0.0029
+[H]C1=C([H])C([H])([H])C([H])([H])OC1([H])[H],0.24589312,0.27640736,0.01313383,0.06854616,0.23434151,0.268766,0.01554644,0.24252661,0.23434151,0.268766,0.01554644,0.24252661,0.24866799,0.2616111,0.0264,0.2076
+[H]C1=NC([H])([H])C([H])([H])C([H])([H])O1,0.22762314,0.26282455,0.00773396,0.09716601,0.21824125,0.26619563,0.00735478,0.10262679,0.21824125,0.26619563,0.00735478,0.10262679,0.21943757,0.26050862,0.0064,0.0984
+[H]C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.32394828,0.3239915,0.0,0.0,0.32713775,0.32717604,0.0,0.0,0.32713775,0.32717604,0.0,0.0,0.31773467,0.31777877,0.0,0.0
+[H]C1([H])OC([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.2725478,0.29281612,0.01823351,0.05976213,0.28392696,0.30239211,0.00847961,0.06173885,0.28392696,0.30239211,0.00847961,0.06173885,0.28113969,0.29877937,0.0122,0.0556
+[H]C1([H])OC([H])([H])C([H])([H])OC1([H])[H],0.27036,0.28153589,0.0,0.11754429,0.28163987,0.29320285,0.0,0.12849551,0.28163987,0.29320285,0.0,0.12849551,0.27590291,0.28783909,0.0,0.1084
+[H]C1([H])C([H])([H])C2([H])C([H])([H])C([H])([H])C12[H],0.29320591,0.30344974,0.01706829,0.0,0.29671092,0.30797091,0.00527742,1.5e-07,0.29671092,0.30797091,0.00527742,1.5e-07,0.29107303,0.30101005,0.0095,0.0003
+[H]C1([H])OC2([H])C([H])([H])C([H])([H])C12[H],0.25319153,0.26990658,0.00374232,0.02228846,0.26832474,0.2821772,0.00085765,0.02650419,0.26832474,0.2821772,0.00085765,0.02650419,0.2616993,0.28105149,0.0013,0.0277
+[H]C1([H])OC2([H])C([H])([H])OC12[H],0.24765777,0.26138826,0.00484246,0.00035965,0.26227552,0.27586182,0.00272751,0.00057573,0.26227552,0.27586182,0.00272751,0.00057573,0.25640004,0.26977312,0.0038,0.0003
+[H]C([H])([H])C1([H])C2([H])C([H])([H])C([H])([H])C12[H],0.28103349,0.29272125,0.01296414,0.02056085,0.28707573,0.30345132,0.00481334,0.00404599,0.28707573,0.30345132,0.00481334,0.00404599,0.27900455,0.29303912,0.0051,0.0231
+[H]C([H])([H])C1([H])C2([H])OC([H])([H])C21[H],0.25013417,0.26455368,0.00356467,0.0238179,0.26610123,0.28107904,0.00028167,0.02951952,0.26610123,0.28107904,0.00028167,0.02951952,0.25634859,0.27449174,0.002,0.0277
+[H]OC1([H])C2([H])C([H])([H])C([H])([H])C12[H],0.26041229,0.28915019,0.01104402,0.00440366,0.27334486,0.29288017,0.00273056,0.00633662,0.27334486,0.29288017,0.00273056,0.00633662,0.25906437,0.28530339,0.0064,0.0039
+[H]OC1([H])C2([H])OC([H])([H])C12[H],0.23828704,0.26797697,0.00308769,0.01941907,0.2515454,0.28035088,0.00304825,0.01203231,0.2515454,0.28035088,0.00304825,0.01203231,0.24305269,0.27059631,0.0029,0.0165
+[H]C1=C([H])C2([H])C([H])([H])C2([H])C1([H])[H],0.24681165,0.27365499,0.14148917,0.00180331,0.23819505,0.26221509,0.14282546,0.02783614,0.23819505,0.26221509,0.14282546,0.02783614,0.23474734,0.26625621,0.1451,0.0014
+[H]C1=NC2([H])C([H])([H])C2([H])O1,0.23467668,0.24916127,0.01720668,0.04982453,0.22847894,0.24466983,0.00877381,0.06025907,0.22847894,0.24466983,0.00877381,0.06025907,0.23074534,0.24344223,0.0077,0.0641
+[H]C1=C([H])C2([H])N([H])C2([H])C1([H])[H],0.22675032,0.25174469,0.01476896,0.02273255,0.21177434,0.24903278,0.01041166,0.15838781,0.21177434,0.24903278,0.01041166,0.15838781,0.22395406,0.24477623,0.0237,0.1452
+[H]C1=C([H])C2([H])OC2([H])C1([H])[H],0.22117762,0.24949778,0.01024184,0.10839862,0.21612403,0.24051751,0.00417029,0.10065774,0.21612403,0.24051751,0.00417029,0.10065774,0.22969798,0.23750722,0.0249,0.1042
+[H]C1([H])C([H])([H])C2([H])C([H])([H])C2([H])C1([H])[H],0.29425885,0.30653163,0.01475569,0.00091822,0.29805345,0.3105365,0.01257344,4.34e-06,0.29805345,0.3105365,0.01257344,4.34e-06,0.29020207,0.30289529,0.0096,0.0
+[H]C1([H])OC2([H])C([H])([H])C2([H])C1([H])[H],0.25802317,0.26860737,0.00118654,0.00628018,0.26664215,0.27617479,0.0025193,0.0041164,0.26664215,0.27617479,0.0025193,0.0041164,0.26515741,0.27381555,0.0009,0.005
+[H]C1([H])OC([H])([H])C2([H])C([H])([H])C12[H],0.27883502,0.3095267,0.04622394,0.00149239,0.28904136,0.31607176,0.04132707,0.01471022,0.28904136,0.31607176,0.04132707,0.01471022,0.28469335,0.30543834,0.0422,0.0023
+[H]C1([H])OC2([H])C([H])([H])C2([H])O1,0.26826271,0.27045787,0.00068855,0.00574902,0.26820263,0.27893037,0.00091115,0.00490365,0.26820263,0.27893037,0.00091115,0.00490365,0.2694093,0.27516057,0.0001,0.0042
+[H]C1([H])C([H])([H])C2([H])OC2([H])C1([H])[H],0.28642415,0.30326119,0.01571081,0.05479022,0.30393299,0.31238778,0.00548042,0.00058867,0.30393299,0.31238778,0.00548042,0.00058867,0.30094023,0.3144456,0.0013,0.0007
+[H]N1C2([H])C([H])([H])OC([H])([H])C12[H],0.24940399,0.27622897,0.00815565,0.03053609,0.2575684,0.28013609,0.00533885,0.02861878,0.2575684,0.28013609,0.00533885,0.02861878,0.24906488,0.28366437,0.0057,0.0299
+[H]C1([H])OC([H])([H])C2([H])OC12[H],0.28678318,0.29690141,0.05518488,0.01044697,0.3018638,0.30334226,0.07009728,0.00102152,0.3018638,0.30334226,0.07009728,0.00102152,0.29203586,0.30693404,0.047,0.0001
+[H]N=C1OC2([H])C([H])([H])C12[H],0.248662,0.25510277,0.0136497,0.04373273,0.24078125,0.25522042,0.00790672,0.01674339,0.24078125,0.25522042,0.00790672,0.01674339,0.2436811,0.2585903,0.0067,0.025
+[H]C1([H])C(=O)C2([H])C([H])([H])C12[H],0.17339908,0.25604631,0.00031143,0.08571909,0.16776975,0.2468244,0.00039728,0.05004939,0.16776975,0.2468244,0.00039728,0.05004939,0.1687088,0.24993216,0.0004,0.0662
+[H]C1([H])C(=O)N2C([H])([H])C21[H],0.18631309,0.23998084,0.0025746,0.00983149,0.18008008,0.22921634,0.00189912,0.00531423,0.18008008,0.22921634,0.00189912,0.00531423,0.18196061,0.23607399,0.0015,0.0051
+[H]N1C2([H])C(=O)C([H])([H])C12[H],0.16868998,0.21798988,0.00081922,0.02119959,0.16190095,0.20172872,0.00080704,0.01575451,0.16190095,0.20172872,0.00080704,0.01575451,0.16369619,0.21309096,0.0006,0.0198
+[H]C1([H])C(=O)C2([H])OC12[H],0.16260602,0.2299874,6.119e-05,0.00404602,0.15595104,0.21844486,0.00013212,0.00549388,0.15595104,0.21844486,0.00013212,0.00549388,0.15802577,0.23009855,0.0002,0.0096
+[H]C1([H])C(=O)C2([H])N1C2([H])[H],0.17030862,0.22242656,0.00358373,0.08203936,0.16448296,0.21612066,0.00279571,0.05796649,0.16448296,0.21612066,0.00279571,0.05796649,0.16568433,0.2274379,0.002,0.0732
+[H]N1C(=O)C2([H])C([H])([H])C12[H],0.20670006,0.24064881,0.00471282,0.03715481,0.20178507,0.24256988,0.0026616,0.0135229,0.20178507,0.24256988,0.0026616,0.0135229,0.20251083,0.24313354,0.0026,0.0163
+[H]C1([H])C2([H])OC(=O)C12[H],0.22426356,0.24840551,0.00086483,0.01008393,0.21635548,0.24687877,0.00128746,0.00076002,0.21635548,0.24687877,0.00128746,0.00076002,0.21761848,0.25096482,0.0009,0.0003
+[H]C([H])([H])C1([H])C([H])([H])C2([H])C([H])([H])C12[H],0.28539327,0.29863573,0.00814916,0.03382361,0.29064875,0.31223009,0.00404026,0.03493624,0.29064875,0.31223009,0.00404026,0.03493624,0.28269786,0.29855887,0.004,0.0341
+[H]C([H])([H])C1([H])C([H])([H])C2([H])OC21[H],0.27909267,0.28817604,0.00791738,0.02110397,0.29231993,0.30278986,0.00944624,0.00672551,0.29231993,0.30278986,0.00944624,0.00672551,0.28937154,0.2998451,0.0114,0.0027
+[H]C([H])([H])C1([H])OC2([H])C([H])([H])C12[H],0.26148563,0.26603067,0.00534578,0.00989615,0.27385846,0.27844925,0.00309635,0.00828276,0.27385846,0.27844925,0.00309635,0.00828276,0.26931008,0.27535535,0.0033,0.0121
+[H]OC1([H])C([H])([H])C2([H])C([H])([H])C12[H],0.25936648,0.29239879,0.00425903,0.00568846,0.2733979,0.29495674,0.00323893,0.00108571,0.2733979,0.29495674,0.00323893,0.00108571,0.25874098,0.28808164,0.0031,0.0038
+[H]OC1([H])C([H])([H])C2([H])N([H])C12[H],0.24897433,0.27928341,0.00593191,0.01173394,0.25789759,0.28740567,0.0030913,0.01392325,0.25789759,0.28740567,0.0030913,0.01392325,0.24867901,0.28119481,0.0053,0.01
+[H]OC1([H])C([H])([H])C2([H])OC12[H],0.26999792,0.29171162,0.00217452,0.01588507,0.28143574,0.30136207,0.00189949,0.01503515,0.28143574,0.30136207,0.00189949,0.01503515,0.27325696,0.29916156,0.0018,0.0256
+[H]OC1([H])C([H])([H])N2C([H])([H])C21[H],0.24441018,0.27130026,0.02764326,0.01775571,0.25450722,0.28506754,0.01918762,0.02060005,0.25450722,0.28506754,0.01918762,0.02060005,0.24837032,0.2734995,0.0187,0.0198
+[H]C1([H])C2([H])C3([H])C([H])([H])C2([H])C13[H],0.32479375,0.32824633,0.1120079,0.0,0.35036116,0.35039812,0.00771998,0.01057703,0.35036116,0.35039812,0.00771998,0.01057703,0.3294283,0.3294283,0.0145,0.0145
+[H]C1([H])N2C3([H])C([H])([H])C2([H])C13[H],0.25163022,0.26292317,0.00065296,0.00614003,0.2776227,0.2914251,0.00059626,0.02495609,0.2776227,0.2914251,0.00059626,0.02495609,0.26406595,0.27639535,0.0024,0.0001
+[H]C1([H])C2([H])C3([H])OC2([H])C13[H],0.23786996,0.28174938,0.00018365,0.03716524,0.26350861,0.29496155,0.00248865,0.00313205,0.26350861,0.29496155,0.00248865,0.00313205,0.25367692,0.29183007,0.0001,0.0
+[H]C12OC3([H])C1([H])OC23[H],0.2268922,0.22689226,-3.6e-07,-3.8e-07,0.24635269,0.24641684,0.00216555,0.00214004,0.24635269,0.24641684,0.00216555,0.00214004,0.24009804,0.24010172,0.0,0.0
+[H]C1([H])C([H])([H])C1([H])C1([H])C([H])([H])C1([H])[H],0.28594617,0.29500407,0.00462583,0.0,0.28549956,0.29689995,0.00033404,0.0,0.28549956,0.29689995,0.00033404,0.0,0.27982406,0.28967288,0.0022,0.0
+[H]C1([H])OC1([H])C1([H])C([H])([H])C1([H])[H],0.29479014,0.29935559,0.01725111,0.03684137,0.30545465,0.30765085,0.00423038,0.01277963,0.30545465,0.30765085,0.00423038,0.01277963,0.30017216,0.30385445,0.0052,0.0069
+[H]C1([H])N(C2([H])C([H])([H])C2([H])[H])C1([H])[H],0.25156876,0.25979005,0.0146946,0.00900623,0.26330956,0.2657676,0.00473244,0.00863433,0.26330956,0.2657676,0.00473244,0.00863433,0.25887695,0.26302227,0.0064,0.0086
+[H]N1C([H])([H])C1([H])C1([H])N([H])C1([H])[H],0.25639038,0.27679338,0.01606056,0.0047649,0.25942035,0.28144594,0.01471266,0.00648924,0.25942035,0.28144594,0.01471266,0.00648924,0.25582308,0.27642475,0.0137,0.0047
+[H]C1([H])C2([H])C3([H])OC3([H])C12[H],0.2517217,0.26573097,1.658e-05,0.00080855,0.25535169,0.2732761,9.12e-06,0.00070876,0.25535169,0.2732761,9.12e-06,0.00070876,0.25097217,0.26769311,0.0002,0.0002
+[H]C1([H])N2C1([H])C1([H])C([H])([H])C21[H],0.243961,0.25750248,0.01231831,0.01003878,0.25394178,0.26659028,0.01855284,0.0047477,0.25394178,0.26659028,0.01855284,0.0047477,0.24696282,0.26110763,0.0094,0.0048
+[H]N1C2([H])C1([H])C1([H])N([H])C21[H],0.21311643,0.23828161,0.00679947,0.00200825,0.22031116,0.23000557,0.00611569,2e-08,0.22031116,0.23000557,0.00611569,2e-08,0.21550539,0.22976046,0.0057,0.0
+[H]N1C2([H])C3([H])OC3([H])C12[H],0.23073134,0.23716285,0.00378768,0.00354543,0.23645611,0.2417703,0.00424425,0.00411672,0.23645611,0.2417703,0.00424425,0.00411672,0.2315869,0.23762481,0.0035,0.0035
+[H]C1([H])C2([H])C([H])([H])C3([H])C1([H])C23[H],0.28054801,0.28970923,0.01092682,0.00203203,0.29576461,0.30704999,0.00398259,0.00484601,0.29576461,0.30704999,0.00398259,0.00484601,0.28582155,0.28944504,0.0079,0.0003
+[H]C1([H])C2([H])N3C1([H])C3([H])C2([H])[H],0.26402457,0.28028775,0.00103041,0.03037779,0.28326168,0.29372443,0.00533678,0.01096719,0.28326168,0.29372443,0.00533678,0.01096719,0.27356933,0.28814779,0.0046,0.0235
+[H]C1([H])N2C([H])([H])C3([H])C2([H])C13[H],0.24600795,0.26742331,0.0007814,0.00013748,0.26402578,0.28590927,0.00048105,0.00325044,0.26402578,0.28590927,0.00048105,0.00325044,0.25467282,0.27661217,0.0026,0.0006
+[H]C1([H])C2([H])OC3([H])C1([H])C23[H],0.24621067,0.26290616,0.00027839,0.00152127,0.26615452,0.28446663,0.00022641,0.00294493,0.26615452,0.28446663,0.00022641,0.00294493,0.25781489,0.2764909,0.0002,0.0022
+[H]C12C3([H])C1([H])C1([H])C2([H])C31[H],0.24456678,0.24459791,0.00019959,0.00019915,0.26504793,0.26511615,0.00070845,0.00071971,0.26504793,0.26511615,0.00070845,0.00071971,0.25118531,0.25121471,0.0001,0.0001
+[H]C12N3C1([H])C1([H])C3([H])C21[H],0.21779636,0.24889926,0.00104029,0.00101609,0.23707511,0.23932634,0.00059259,1.09e-05,0.23707511,0.23932634,0.00059259,1.09e-05,0.22860653,0.23993635,0.0013,0.0
+[H]c1nnnc([H])c1[H],0.14528272,0.16221488,0.00500267,0.00655014,0.12969343,0.1424602,0.0057282,2e-08,0.12969343,0.1424602,0.0057282,2e-08,0.14148858,0.15406052,0.0062,0.0
+[H]c1nnc([H])nn1,0.08734208,0.19629806,0.00574996,0.05347698,0.07911713,0.1242371,0.00509911,0.0,0.07911713,0.1242371,0.00509911,0.0,0.08950666,0.13868093,0.0054,0.0
+[H]c1nnnc([H])n1,0.11839558,0.20627661,0.00696013,0.02766674,0.10696452,0.13248612,0.0064326,0.0,0.10696452,0.13248612,0.0064326,0.0,0.11757579,0.1472178,0.0066,0.0
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+[H]c1onnc1C([H])([H])[H],0.21812903,0.21937062,0.07799005,0.00647388,0.20539246,0.22275136,0.00753289,0.07549265,0.20539246,0.22275136,0.00753289,0.07549265,0.20750139,0.21637268,0.0068,0.0822
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+[H]C#CC(C#C[H])=NO[H],0.20000932,0.20050466,0.31361744,0.00260269,0.1780914,0.18561468,0.00060231,0.00129206,0.1780914,0.18561468,0.00060231,0.00129206,0.18434197,0.18793972,0.0004,0.2522
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+[H]OC1(C([H])([H])[H])C([H])([H])C1([H])C([H])=O,0.16380101,0.25949706,4.601e-05,0.01155612,0.1579972,0.23036975,9.84e-06,0.00519571,0.1579972,0.23036975,9.84e-06,0.00519571,0.15905843,0.25108977,0.0,0.0208
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+[H]C1=NC([H])([H])C(C([H])([H])[H])(C([H])([H])[H])O1,0.24744348,0.25970261,0.00672092,0.11961105,0.2388354,0.26312967,0.00728624,0.10628304,0.2388354,0.26312967,0.00728624,0.10628304,0.23927118,0.25870055,0.0056,0.1093
+[H]C1=C([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C1([H])[H],0.27060589,0.27771151,0.18667481,0.12730058,0.26117176,0.27530012,0.25740232,0.02269091,0.26117176,0.27530012,0.25740232,0.02269091,0.25612442,0.26739912,0.2574,0.0348
+[H]C1=NC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])O1,0.24854434,0.25959005,0.00595032,0.13199347,0.24000954,0.26152031,0.00589966,0.13064747,0.24000954,0.26152031,0.00589966,0.13064747,0.24030384,0.25817136,0.0045,0.1313
+[H]C1=C([H])C(C([H])([H])[H])(C([H])([H])[H])OC1([H])[H],0.22936431,0.25878901,0.06817834,0.00186222,0.21965829,0.26932512,0.07392983,0.00073608,0.21965829,0.26932512,0.07392983,0.00073608,0.2340785,0.26316927,0.1224,0.0022
+[H]OC1(C([H])([H])[H])C([H])=C([H])C([H])([H])C1([H])[H],0.26087624,0.27188914,0.01937085,0.02076776,0.24528565,0.26511894,0.00615505,0.25271318,0.24528565,0.26511894,0.00615505,0.25271318,0.25906437,0.26347061,0.1681,0.1114
+[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.31941494,0.32857416,0.04554409,0.04333467,0.32265187,0.33215054,0.02104306,0.00535627,0.32265187,0.33215054,0.02104306,0.00535627,0.31654399,0.325441,0.028,0.0053
+[H]C1([H])OC([H])([H])C(C([H])([H])[H])(C([H])([H])[H])O1,0.27499213,0.29283237,0.00040967,0.0531934,0.28551155,0.3059941,0.00229854,0.05313297,0.28551155,0.3059941,0.00229854,0.05313297,0.283352,0.29944453,0.0034,0.0434
+[H]C([H])([H])C1(C([H])([H])[H])OC([H])([H])C([H])([H])O1,0.27279945,0.29745781,0.00343375,0.05036271,0.28450705,0.29956538,0.00350925,0.00182206,0.28450705,0.29956538,0.00350925,0.00182206,0.28177178,0.29588352,0.0023,0.0017
+[H]OC1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.26292684,0.31457605,0.0154426,0.03831633,0.27522255,0.31518779,0.00735937,0.00370214,0.27522255,0.31518779,0.00735937,0.00370214,0.26614596,0.31283231,0.0103,0.0302
+[H]OC1(C([H])([H])[H])C([H])([H])OC([H])([H])C1([H])[H],0.26126965,0.27342985,0.01397873,0.01583821,0.270958,0.2861228,0.00654388,0.01325929,0.270958,0.2861228,0.00654388,0.01325929,0.26452899,0.28019523,0.0105,0.0152
+[H]OC1([H])C([H])(O[H])C1(C([H])([H])[H])C([H])([H])[H],0.23252441,0.25962884,0.00152398,0.00406169,0.23954449,0.26653535,0.00084541,0.00512896,0.23954449,0.26653535,0.00084541,0.00512896,0.23248358,0.2576238,0.0014,0.0035
+[H]C([H])([H])C1([H])C([H])(C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H],0.27260977,0.27912846,0.01146495,0.00338497,0.28093672,0.28714169,0.01032688,0.00068117,0.28093672,0.28714169,0.01032688,0.00068117,0.27263222,0.27838716,0.0134,0.0007
+[H]OC1(C([H])([H])[H])C([H])(C([H])([H])[H])C1([H])C([H])([H])[H],0.25373418,0.27962003,0.00671666,0.01256375,0.26537523,0.28607387,0.00479305,0.00068058,0.26537523,0.28607387,0.00479305,0.00068058,0.25348215,0.28003353,0.005,0.0119
+[H]OC1([H])C([H])(C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H],0.24863447,0.276494,0.00193939,0.00436138,0.26047295,0.28478467,0.00478774,0.00319432,0.26047295,0.28478467,0.00478774,0.00319432,0.24814614,0.27517527,0.0028,0.0022
+[H]OC1([H])C([H])(C([H])([H])[H])C1(O[H])C([H])([H])[H],0.25686261,0.2609682,0.00482519,0.00288442,0.26618407,0.27065935,0.00376532,0.00344221,0.26618407,0.27065935,0.00376532,0.00344221,0.25555113,0.25981406,0.0024,0.0031
+[H]C([H])([H])N1C([H])(C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H],0.23139822,0.26245014,0.00963772,0.01918661,0.24186492,0.26915691,0.00686722,0.01022757,0.24186492,0.26915691,0.00686722,0.01022757,0.24039204,0.26899771,0.0079,0.0136
+[H]C#CC(=O)C([H])([H])C#C[H],0.15532018,0.21989532,3.971e-05,4.44e-06,0.14589088,0.1837718,1.993e-05,8.184e-05,0.14589088,0.1837718,1.993e-05,8.184e-05,0.15063181,0.19016306,0.0,0.0
+[H]C#CC([H])([H])C(=O)C#N,0.15742729,0.24520292,0.00026446,0.00011168,0.14757115,0.17935938,0.00018686,0.0231815,0.14757115,0.17935938,0.00018686,0.0231815,0.15116835,0.2069869,0.0002,0.0001
+[H]C#CC(=O)C([H])([H])C#N,0.15660467,0.21866802,3.936e-05,1e-08,0.14750681,0.18780212,1.266e-05,2.693e-05,0.14750681,0.18780212,1.266e-05,2.693e-05,0.15162404,0.18909365,0.0,0.0
+[H]C([H])(C#N)C(=O)C#N,0.15822548,0.25582194,0.00026853,2.374e-05,0.14915725,0.2147637,0.00016087,8.516e-05,0.14915725,0.2147637,0.00016087,8.516e-05,0.15182616,0.22119051,0.0002,0.0
+[H]C#CC([H])([H])C(=O)C([H])=O,0.11005496,0.17314466,0.00011122,5.862e-05,0.09821301,0.15804765,2.859e-05,0.01405711,0.09821301,0.15804765,2.859e-05,0.01405711,0.10468413,0.16657734,0.0001,0.0001
+[H]C(=O)C(=O)C([H])([H])C#N,0.10940193,0.16320654,5.463e-05,3.615e-05,0.09957988,0.15537323,6.95e-06,2.838e-05,0.09957988,0.15537323,6.95e-06,2.838e-05,0.1036331,0.15700782,0.0,0.0
+[H]C#CC(=N[H])N([H])C([H])=O,0.17617981,0.20277875,0.00018271,0.00412476,0.15952271,0.18670767,0.00011599,0.00240406,0.15952271,0.18670767,0.00011599,0.00240406,0.16926372,0.19198583,0.0001,0.0028
+[H]C#CC(=N[H])OC([H])=O,0.19727123,0.21134225,0.0005881,0.00421064,0.17968378,0.19202711,0.00081987,0.00201194,0.17968378,0.19202711,0.00081987,0.00201194,0.18732234,0.19640309,0.0007,0.0017
+[H]N=C([H])N([H])C(C#N)=N[H],0.1971212,0.2024472,0.00650471,0.35859902,0.17796758,0.19317351,0.00321315,0.24408411,0.17796758,0.19317351,0.00321315,0.24408411,0.18994624,0.19840593,0.0042,0.2843
+[H]C#CC(=O)N([H])C([H])=N[H],0.16871241,0.21344877,2.61e-06,0.00183553,0.15492201,0.19247767,1.25e-06,0.00119149,0.15492201,0.19247767,1.25e-06,0.00119149,0.16293548,0.20066602,0.0,0.0006
+[H]C#CC(=O)OC([H])=N[H],0.18974638,0.21970195,3.27e-06,0.00151169,0.17445185,0.19111125,7e-08,0.00032788,0.17445185,0.19111125,7e-08,0.00032788,0.17909416,0.20181995,0.0,0.0001
+[H]N=C([H])OC(=O)C#N,0.19355554,0.22095508,0.00026838,0.00200828,0.17734136,0.19797395,0.00022161,0.00065667,0.17734136,0.19797395,0.00022161,0.00065667,0.18561717,0.20991215,0.0001,0.0011
+[H]C#CC(=O)N([H])C([H])=O,0.16302361,0.19436114,0.00043006,0.00039741,0.14990767,0.17921041,0.00046577,0.00012169,0.14990767,0.17921041,0.00046577,0.00012169,0.15734959,0.18456246,0.0004,0.0004
+[H]N=C(C([H])=O)N([H])C([H])=O,0.13700717,0.16959274,0.00082074,3.288e-05,0.12472367,0.1538468,0.00054335,0.00010332,0.12472367,0.1538468,0.00054335,0.00010332,0.1321028,0.16345732,0.0007,0.0
+[H]N=C(OC([H])=O)C([H])=O,0.13848129,0.18731417,0.0005199,0.00033291,0.12850518,0.16783544,0.00036164,0.0001895,0.12850518,0.16783544,0.00036164,0.0001895,0.13307298,0.17956088,0.0005,0.0001
+[H]N=C([H])N([H])C(=N[H])C([H])=O,0.14080772,0.17561195,0.00100651,0.16455426,0.1319475,0.15433256,0.00088709,0.08146405,0.1319475,0.15433256,0.00088709,0.08146405,0.13587328,0.16775332,0.0008,0.1147
+[H]N=C([H])N([H])C(=O)C([H])=O,0.12221751,0.16975863,2.894e-05,5.821e-05,0.11070448,0.1564457,9e-08,7.4e-07,0.11070448,0.1564457,9e-08,7.4e-07,0.11665338,0.16317068,0.0,0.0001
+[H]N=C([H])OC(=O)C([H])=O,0.12943617,0.18593387,4.523e-05,4.354e-05,0.1176663,0.16909374,2.43e-06,2.81e-06,0.1176663,0.16909374,2.43e-06,2.81e-06,0.12194161,0.17890674,0.0,0.0001
+[H]C(=O)C(=O)N([H])C([H])=O,0.12051545,0.16617019,-3.7e-07,0.00071243,0.10906977,0.15240247,4.086e-05,0.00048274,0.10906977,0.15240247,4.086e-05,0.00048274,0.11467259,0.15918705,0.0,0.0007
+[H]C#CC(=O)C#CC([H])([H])[H],0.14303654,0.19380797,6.08e-06,0.00011286,0.13222556,0.16247176,1.798e-05,6.264e-05,0.13222556,0.16247176,1.798e-05,6.264e-05,0.13852658,0.1676835,0.0,0.0001
+[H]C([H])([H])C#CC(=O)C#N,0.1455741,0.19067248,2.181e-05,0.00055266,0.13495126,0.15945547,1.79e-06,0.00024083,0.13495126,0.15945547,1.79e-06,0.00024083,0.14013253,0.16397549,0.0,0.0003
+[H]C(=O)C(=O)C#CC([H])([H])[H],0.10512911,0.15255998,2.106e-05,0.00017209,0.09452961,0.13952516,3e-08,0.00010295,0.09452961,0.13952516,3e-08,0.00010295,0.10085117,0.14466739,0.0,0.0002
+[H]C#CC([H])(C#CC([H])([H])[H])C([H])([H])[H],0.26837685,0.2715466,0.0014381,0.00028208,0.23953341,0.24698182,0.00220309,0.00208403,0.23953341,0.24698182,0.00220309,0.00208403,0.23937041,0.24281014,0.0012,0.0002
+[H]C([H])([H])C#CC([H])(C#N)C([H])([H])[H],0.26870265,0.27991354,0.00113639,0.00767761,0.2391694,0.25037054,0.00188888,0.0093411,0.2391694,0.25037054,0.00188888,0.0093411,0.23921238,0.24873046,0.001,0.0059
+[H]N([H])C([H])(C#N)C#CC([H])([H])[H],0.25225119,0.26238699,0.06704438,0.00158241,0.23183306,0.23397098,0.02969963,0.02097461,0.23183306,0.23397098,0.02969963,0.02097461,0.23340599,0.23717647,0.0012,0.0452
+[H]OC([H])(C#N)C#CC([H])([H])[H],0.25473068,0.26728874,0.00097305,0.05174508,0.22492113,0.23904985,0.00071413,0.02997401,0.22492113,0.23904985,0.00071413,0.02997401,0.22515577,0.23953945,0.0006,0.0215
+[H]C(=O)C([H])(C#CC([H])([H])[H])C([H])([H])[H],0.16347477,0.25386652,0.00164596,0.00455118,0.15605474,0.20649885,0.00337054,0.00299468,0.15605474,0.20649885,0.00337054,0.00299468,0.15762153,0.22252819,0.0019,0.003
+[H]OC([H])(C#CC([H])([H])[H])C([H])=O,0.17271916,0.24639365,0.00205992,0.00601199,0.16440965,0.20055989,0.00640299,0.00208022,0.16440965,0.20055989,0.00640299,0.00208022,0.16641565,0.21895616,0.0029,0.0015
+[H]C#CC([H])([H])C([H])(C#N)C([H])([H])[H],0.26835478,0.28166731,9.832e-05,0.00772729,0.24548051,0.25758281,0.00015547,0.00652844,0.24548051,0.25758281,0.00015547,0.00652844,0.23974892,0.25065245,0.0001,0.0035
+[H]C#CC([H])(C([H])([H])[H])C([H])([H])C#N,0.27034779,0.28233978,9.58e-05,0.00484199,0.24746499,0.25805778,0.00025216,0.00431579,0.24746499,0.25805778,0.00025216,0.00431579,0.24202371,0.25155281,0.0001,0.0027
+[H]C([H])([H])C([H])(C#N)C([H])([H])C#N,0.31226552,0.31412338,0.00015964,0.00065334,0.28184691,0.28363921,0.00015177,0.00079315,0.28184691,0.28363921,0.00015177,0.00079315,0.27810052,0.28015481,0.0001,0.0004
+[H]C#CC([H])([H])C([H])(C#N)N([H])[H],0.25763155,0.26756409,0.02130806,0.00116024,0.2425786,0.25194783,0.00182678,0.01434938,0.2425786,0.25194783,0.00182678,0.01434938,0.2381099,0.24956467,0.0004,0.0033
+[H]N([H])C([H])(C#N)C([H])([H])C#N,0.2578282,0.29499492,0.01544134,0.04166092,0.23914057,0.25212052,0.00045994,0.01963492,0.23914057,0.25212052,0.00045994,0.01963492,0.24878191,0.2736759,0.0074,0.0225
+[H]C#CC([H])([H])C([H])(C#C[H])O[H],0.26318515,0.26825515,0.0002351,0.00012721,0.23942349,0.24464993,0.00127006,0.00082556,0.23942349,0.24464993,0.00127006,0.00082556,0.23490904,0.23946595,0.0002,0.0001
+[H]C#CC([H])(O[H])C([H])([H])C#N,0.26403203,0.27554162,0.00018461,0.01002133,0.24048405,0.2549139,0.00034424,0.00473003,0.24048405,0.2549139,0.00034424,0.00473003,0.23528021,0.24887378,0.0,0.0031
+[H]C#CC([H])([H])C([H])(C([H])=O)C([H])([H])[H],0.16126485,0.26926209,0.00016637,9.36e-05,0.15522106,0.23051543,0.00032596,0.00070895,0.15522106,0.23051543,0.00032596,0.00070895,0.15600824,0.24055741,0.0001,0.0001
+[H]C(=O)C([H])(C([H])([H])[H])C([H])([H])C#N,0.16484589,0.2842635,0.00016181,0.02282769,0.16013197,0.26813704,0.0001119,0.00072954,0.16013197,0.26813704,0.0001119,0.00072954,0.1595766,0.28119849,0.0002,0.0003
+[H]C#CC([H])([H])N(C([H])=O)C([H])([H])[H],0.21536743,0.25178108,0.00069464,0.21611907,0.21235266,0.24279512,0.00080178,0.04254115,0.21235266,0.24279512,0.00080178,0.04254115,0.21069858,0.23771669,0.0007,0.0001
+[H]C(=O)N(C([H])([H])[H])C([H])([H])C#N,0.21454348,0.25442025,0.00082961,0.18511873,0.21160124,0.243047,0.00097301,0.03524229,0.21160124,0.243047,0.00097301,0.03524229,0.2095667,0.2531073,0.0009,0.103
+[H]C#CC([H])([H])C([H])(O[H])C([H])=O,0.16899956,0.24264208,0.000124,0.04038326,0.16393157,0.20550446,0.00028265,0.02897055,0.16393157,0.20550446,0.00028265,0.02897055,0.16420701,0.22876823,0.0001,0.0343
+[H]OC([H])(C([H])=O)C([H])([H])C#N,0.16980607,0.24155998,0.00015175,0.03879438,0.16514794,0.20527273,0.00011339,0.02751875,0.16514794,0.20527273,0.00011339,0.02751875,0.16493097,0.22947381,0.0001,0.0338
+[H]C#CC([H])(C([H])([H])[H])C([H])([H])C([H])=O,0.16144729,0.2704206,0.0001676,0.00203346,0.15545393,0.23025916,0.00023514,0.00085832,0.15545393,0.23025916,0.00023514,0.00085832,0.15614788,0.24241325,0.0001,0.0002
+[H]C(=O)C([H])([H])C([H])(C#N)C([H])([H])[H],0.16144507,0.28263388,0.00010924,0.04714683,0.15573609,0.27064503,0.00011039,0.00219244,0.15573609,0.27064503,0.00011039,0.00219244,0.15604131,0.28046718,0.0001,0.001
+[H]C#CC([H])(N([H])C([H])=O)C([H])([H])[H],0.21582355,0.26225445,0.00128515,0.1461395,0.21138972,0.24450686,0.001866,0.00871077,0.21138972,0.24450686,0.001866,0.00871077,0.21058098,0.23935938,0.0014,0.0017
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+[H]C([H])([H])C([H])([H])OC(=O)C#N,0.20088431,0.27823195,-2.1e-07,0.00108094,0.18918649,0.2424065,5.128e-05,5.53e-06,0.18918649,0.2424065,5.128e-05,5.53e-06,0.19276859,0.24250512,0.0,0.0
+[H]N(C([H])([H])[H])C([H])([H])C(=O)C#N,0.14728817,0.18386691,0.00050125,0.00046195,0.11973627,0.1588008,0.00065454,0.00023374,0.11973627,0.1588008,0.00065454,0.00023374,0.13858906,0.17249031,0.0005,0.0004
+[H]C#CC(=O)C([H])([H])OC([H])([H])[H],0.15416816,0.22386789,4.013e-05,4.99e-06,0.14477814,0.18457866,1.953e-05,0.02824965,0.14477814,0.18457866,1.953e-05,0.02824965,0.1497829,0.19409156,0.0,0.0
+[H]C([H])([H])OC([H])([H])C(=O)C#N,0.15668621,0.21949589,0.0002641,0.03381738,0.14730487,0.17512684,0.0001739,0.02409448,0.14730487,0.17512684,0.0001739,0.02409448,0.15077881,0.20424908,0.0002,0.0307
+[H]C#CC(=O)C([H])([H])C([H])([H])O[H],0.1544139,0.21933148,3.062e-05,2e-08,0.14598761,0.18903376,8.15e-06,1.581e-05,0.14598761,0.18903376,8.15e-06,1.581e-05,0.15065018,0.19010426,0.0,0.0
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+[H]N=C(C([H])=O)N([H])C([H])([H])C([H])([H])[H],0.14350625,0.17563381,0.00086119,0.07560887,0.13444869,0.15525084,0.00071115,0.04023477,0.13444869,0.15525084,0.00071115,0.04023477,0.13844206,0.16874555,0.0007,0.0535
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+[H]C(=O)C(=O)C([H])([H])OC([H])([H])[H],0.10883047,0.17210397,0.00012354,6.945e-05,0.09744927,0.15165268,3.193e-05,0.01475308,0.09744927,0.15165268,3.193e-05,0.01475308,0.10390872,0.16564758,0.0001,0.0001
+[H]OC([H])([H])C([H])([H])C(=O)C([H])=O,0.10767727,0.16238483,5.295e-05,4.733e-05,0.09820131,0.15486401,6.4e-06,3.185e-05,0.09820131,0.15486401,6.4e-06,3.185e-05,0.10268496,0.15699312,0.0,0.0001
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+[H]C([H])([H])OC([H])([H])C(=O)C([H])([H])C([H])([H])[H],0.17097343,0.25165723,8.19e-06,0.01206206,0.1659293,0.22553832,4.83e-06,0.0132043,0.1659293,0.22553832,4.83e-06,0.0132043,0.16660674,0.25035478,0.0,0.0194
+[H]C([H])([H])C([H])([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[H],0.17097045,0.24942528,3.96e-06,0.0158427,0.16679761,0.27168577,4.72e-06,0.01092551,0.16679761,0.27168577,4.72e-06,0.01092551,0.16704038,0.26213661,0.0,0.0121
+[H]OC([H])([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[H],0.17073252,0.249466,3.147e-05,0.01324886,0.16582053,0.23995507,3.935e-05,0.02466882,0.16582053,0.23995507,3.935e-05,0.02466882,0.16648914,0.2602918,0.0,0.0073
+[H]C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])[H],0.2252265,0.2927731,0.00069871,0.01899687,0.21958001,0.30014157,0.00101116,0.08622629,0.21958001,0.30014157,0.00101116,0.08622629,0.21982344,0.29974587,0.0007,0.0166
+[H]N(C(=O)C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H],0.21702833,0.25121897,0.00062403,0.01176938,0.21427036,0.26455292,0.00082191,0.03805448,0.21427036,0.26455292,0.00082191,0.03805448,0.21468588,0.25354462,0.0006,0.0123
+[H]OC([H])([H])C(=O)N([H])C([H])([H])C([H])([H])[H],0.21328031,0.25255091,0.00220061,0.019461,0.20985179,0.26059854,0.00195185,0.07567482,0.20985179,0.26059854,0.00195185,0.07567482,0.21055158,0.25252299,0.0014,0.0071
+[H]N(C(=O)N([H])C([H])([H])C([H])([H])[H])C([H])([H])[H],0.2371269,0.25074039,0.00078176,0.0081947,0.25076325,0.25188896,0.00216614,0.0008278,0.25076325,0.25188896,0.00216614,0.0008278,0.23474367,0.25068552,0.0007,0.001
+[H]N=C(OC([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H],0.2499214,0.28737018,0.00132645,0.01411765,0.24211132,0.28829061,0.00065456,0.13443779,0.24211132,0.28829061,0.00065456,0.13443779,0.24313354,0.28652347,0.0007,0.0146
+[H]N=C(OC([H])([H])C([H])([H])[H])C([H])([H])O[H],0.25214196,0.27299286,0.00161427,0.00028948,0.24367106,0.28461222,0.0008059,0.00095385,0.24367106,0.28461222,0.0008059,0.00095385,0.24473213,0.2694681,0.0009,0.0002
+[H]N=C(OC([H])([H])[H])OC([H])([H])C([H])([H])[H],0.28412602,0.28540396,0.04341433,0.0017857,0.27542925,0.28967467,0.00518315,0.02693244,0.27542925,0.28967467,0.00518315,0.02693244,0.27619323,0.28014011,0.0028,0.0382
+[H]C([H])([H])C([H])([H])OC(=O)C([H])([H])C([H])([H])[H],0.22452922,0.29037927,0.00089939,0.0297921,0.21896921,0.29805878,0.00124777,0.10236769,0.21896921,0.29805878,0.00124777,0.10236769,0.21910683,0.29856622,0.0009,0.0127
+[H]N([H])C([H])([H])C(=O)OC([H])([H])C([H])([H])[H],0.2253023,0.26043877,0.00096837,0.00781234,0.21499082,0.23493683,0.00186845,1.091e-05,0.21499082,0.23493683,0.00186845,1.091e-05,0.21890838,0.25420243,0.001,0.0081
+[H]N(C(=O)OC([H])([H])C([H])([H])[H])C([H])([H])[H],0.26404554,0.27171928,2.5e-06,0.00011827,0.26579456,0.28165876,8.408e-05,0.00372798,0.26579456,0.28165876,8.408e-05,0.00372798,0.26178749,0.26513536,0.0002,0.0001
+[H]OC([H])([H])C([H])([H])C(=O)N([H])C([H])([H])[H],0.21906814,0.25672888,0.0004614,0.00038309,0.21609452,0.26888048,0.00079566,0.01023979,0.21609452,0.26888048,0.00079566,0.01023979,0.2162661,0.25538209,0.0004,0.0004
+[H]N(C(=O)C([H])([H])OC([H])([H])[H])C([H])([H])[H],0.21402634,0.25389955,0.00188249,0.00080803,0.21053738,0.25569323,0.0020455,0.01343323,0.21053738,0.25569323,0.0020455,0.01343323,0.21126452,0.25319918,0.0013,0.001
+[H]N(C([H])([H])[H])C([H])([H])C(=O)OC([H])([H])[H],0.22244831,0.2453566,0.00122996,0.00049847,0.20150378,0.22794873,0.0016306,0.00028201,0.20150378,0.22794873,0.0016306,0.00028201,0.21425592,0.23754029,0.0012,0.0001
+[H]N=C(OC([H])([H])[H])C([H])([H])C([H])([H])O[H],0.25057583,0.26965502,0.00175281,0.00074447,0.24269626,0.2807663,0.00092839,0.00064344,0.24269626,0.2807663,0.00092839,0.00064344,0.24370683,0.26618639,0.001,0.0002
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+[H]OC([H])([H])C(=O)C([H])([H])OC([H])([H])[H],0.1703599,0.25141296,5.4e-05,0.01133022,0.16454127,0.22531668,3.297e-05,0.01088534,0.16454127,0.22531668,3.297e-05,0.01088534,0.16556674,0.24891053,0.0,0.0154
+[H]C([H])([H])OC(=O)C([H])([H])OC([H])([H])[H],0.22590405,0.27447101,0.00074781,0.04506632,0.21942086,0.25031377,0.00121431,0.01705584,0.21942086,0.25031377,0.00121431,0.01705584,0.21969849,0.27203688,0.0007,0.0234
+[H]OC([H])([H])C(=O)C([H])([H])C([H])([H])O[H],0.17141407,0.25421556,1.793e-05,0.01317268,0.16629528,0.23560012,2.931e-05,0.0047646,0.16629528,0.23560012,2.931e-05,0.0047646,0.16704038,0.26320234,0.0,0.0105
+[H]C#CC([H])(C([H])([H])[H])C([H])([H])C([H])([H])O[H],0.27156454,0.28321505,0.00011563,0.00249416,0.25045939,0.26108981,3.214e-05,0.00328547,0.25045939,0.26108981,3.214e-05,0.00328547,0.24351205,0.25263691,0.0,0.0025
+[H]OC([H])([H])C([H])([H])C([H])(C#N)C([H])([H])[H],0.26949713,0.31592236,0.00053687,0.00476188,0.28068089,0.28713186,0.00153624,3.066e-05,0.28068089,0.28713186,0.00153624,3.066e-05,0.26639953,0.28256556,0.0002,0.0
+[H]C#CC([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H],0.27124906,0.28295026,0.0001176,0.00640261,0.25036262,0.26106755,3.698e-05,0.00398615,0.25036262,0.26106755,3.698e-05,0.00398615,0.24335771,0.25252299,0.0,0.0031
+[H]C([H])([H])C([H])([H])C([H])([H])C([H])(C#N)C([H])([H])[H],0.31546762,0.32864248,0.00029605,0.01203888,0.28682769,0.30055901,9.33e-06,0.01031885,0.28682769,0.30055901,9.33e-06,0.01031885,0.28238917,0.29423715,0.0,0.0077
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+[H]C#CC([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[H],0.2618211,0.27225607,0.00121413,0.02073814,0.24008963,0.25606914,0.00016496,0.00592275,0.24008963,0.25606914,0.00016496,0.00592275,0.23393886,0.24913838,0.0,0.004
+[H]OC([H])(C#N)C([H])([H])C([H])([H])C([H])([H])[H],0.27834225,0.30537156,0.01386753,0.00199318,0.26924418,0.27954349,0.00383051,0.00571537,0.26924418,0.27954349,0.00383051,0.00571537,0.26956733,0.27767423,0.0019,0.0096
+[H]N(C([H])([H])C([H])([H])[H])C([H])(C#N)C([H])([H])[H],0.24110398,0.26920549,0.005487,0.01399161,0.23354284,0.24810867,0.00232102,0.00855473,0.23354284,0.24810867,0.00232102,0.00855473,0.23926016,0.2639557,0.0029,0.0143
+[H]C#CC([H])(OC([H])([H])C([H])([H])[H])C([H])([H])[H],0.26284811,0.27105151,0.00310817,0.01401689,0.24106278,0.25655321,0.00143355,0.00739123,0.24106278,0.25655321,0.00143355,0.00739123,0.23570282,0.25016368,0.0003,0.0041
+[H]C([H])([H])C([H])([H])OC([H])(C#N)C([H])([H])[H],0.27420677,0.29243733,0.01395689,0.01502409,0.26003608,0.27794722,0.00719134,0.00828903,0.26003608,0.27794722,0.00719134,0.00828903,0.26894626,0.27964399,0.0049,0.0054
+[H]OC([H])(C#N)C([H])([H])N([H])C([H])([H])[H],0.2449865,0.28100555,0.00192803,0.00162573,0.2489409,0.26159734,0.0036954,0.00494618,0.2489409,0.26159734,0.0036954,0.00494618,0.24319969,0.26503613,0.0015,0.001
+[H]C#CC([H])(C([H])([H])[H])C([H])([H])OC([H])([H])[H],0.27160966,0.28357004,2.95e-06,0.00470634,0.25060558,0.26159202,3.14e-05,0.0029929,0.25060558,0.26159202,3.14e-05,0.0029929,0.24340548,0.25285373,0.0,0.0024
+[H]C([H])([H])OC([H])([H])C([H])(C#N)C([H])([H])[H],0.27870285,0.31258684,0.03323271,0.00473441,0.28599862,0.28729574,0.00119923,0.00255076,0.28599862,0.28729574,0.00119923,0.00255076,0.28206577,0.28312048,0.0001,0.0331
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+[H]OC([H])(C#N)C([H])([H])OC([H])([H])[H],0.27707594,0.27900572,0.02365755,0.01701357,0.25979456,0.2671818,0.00397781,0.0027153,0.25979456,0.2671818,0.00397781,0.0027153,0.26774456,0.27657175,0.0025,0.0092
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+[H]OC([H])([H])C([H])([H])N(C([H])=O)C([H])([H])[H],0.21426468,0.25177877,0.00100515,0.26238907,0.21140944,0.25770993,0.00118583,0.17581834,0.21140944,0.25770993,0.00118583,0.17581834,0.20969533,0.25508809,0.001,0.2142
+[H]OC([H])(C([H])=O)C([H])([H])OC([H])([H])[H],0.16897602,0.24528944,0.00010423,0.04054114,0.16387028,0.21008097,0.00010972,0.02110053,0.16387028,0.21008097,0.00010972,0.02110053,0.16425478,0.23374776,0.0001,0.0337
+[H]OC([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])O[H],0.26595696,0.2660204,0.00019003,0.00105343,0.27844512,0.27894993,0.00034945,0.00148846,0.27844512,0.27894993,0.00034945,0.00148846,0.26279075,0.26344856,0.0002,0.0002
+[H]OC([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],0.26510768,0.31981614,0.00060725,0.0199239,0.27785146,0.30431371,0.0007961,0.007752,0.27785146,0.30431371,0.0007961,0.007752,0.26207414,0.3131704,0.0002,0.0139
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+[H]C([H])([H])C1([H])C([H])([H])C(=O)C([H])([H])C1([H])[H],0.16103797,0.25623091,0.00019113,0.02257093,0.15735879,0.26994532,0.00017614,0.0183563,0.15735879,0.26994532,0.00017614,0.0183563,0.15852556,0.26667883,0.0001,0.02
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+[H]N1C(=O)OC([H])(C([H])([H])[H])C1([H])[H],0.26284284,0.26842092,0.00238122,8.496e-05,0.2561439,0.28197834,0.00102033,0.00387664,0.2561439,0.28197834,0.00102033,0.00387664,0.25542986,0.2671235,0.0013,0.0004
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+[H]N=C1OC([H])([H])C([H])(C([H])([H])[H])O1,0.27546786,0.28453117,0.01298626,0.00937607,0.27339816,0.28284478,0.00973998,0.02060664,0.27339816,0.28284478,0.00973998,0.02060664,0.27406912,0.27560157,0.0121,0.0098
+[H]C([H])([H])C1([H])OC(=O)OC1([H])[H],0.27093658,0.31193059,0.00040826,0.0125875,0.26073302,0.31780461,0.00016667,0.045712,0.26073302,0.31780461,0.00016667,0.045712,0.26049392,0.31599275,0.0002,0.0036
+[H]N=C1OC([H])(C([H])([H])[H])OC1([H])[H],0.25191015,0.28125929,0.00926497,0.20678778,0.24285097,0.26727304,0.00950553,0.03830208,0.24285097,0.26727304,0.00950553,0.03830208,0.24407432,0.28271256,0.0073,0.1735
+[H]C1([H])OC([H])(C([H])([H])[H])OC1=O,0.22031498,0.28052239,0.00072766,0.07330255,0.21337014,0.26088869,0.00129516,0.03271601,0.21337014,0.26088869,0.00129516,0.03271601,0.21416037,0.2777367,0.0007,0.0415
+[H]C([H])([H])N1C([H])([H])C(=O)C([H])([H])C1([H])[H],0.15135549,0.20886155,0.00066948,0.00207444,0.144648,0.19111365,0.00106126,0.00219292,0.144648,0.19111365,0.00106126,0.00219292,0.14996297,0.20832458,0.0004,0.0018
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+[H]OC1([H])C([H])([H])C(=O)N([H])C1([H])[H],0.21750829,0.26090597,0.00034858,0.01472705,0.21397595,0.26690931,0.00068617,0.008378,0.21397595,0.26690931,0.00068617,0.008378,0.21383697,0.26155965,0.0004,0.0033
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+[H]C([H])([H])C1=NC([H])(C([H])([H])[H])C([H])([H])O1,0.25033305,0.25780141,0.00633501,0.14527847,0.24119232,0.25773486,0.00616716,0.16382534,0.24119232,0.25773486,0.00616716,0.16382534,0.24432054,0.25709828,0.0049,0.1643
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+[H]OC1([H])C([H])([H])OC([H])(C([H])([H])[H])C1([H])[H],0.25941372,0.27250846,0.01797285,0.0037747,0.2676119,0.28478234,0.01645885,0.00209226,0.2676119,0.28478234,0.01645885,0.00209226,0.26563882,0.27412424,0.0135,0.0063
+[H]C([H])([H])C1([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C1([H])[H],0.32528219,0.3298203,0.01848795,0.00298453,0.3281042,0.33238918,0.00206502,0.02156532,0.3281042,0.33238918,0.00206502,0.02156532,0.31968238,0.32252678,0.0039,0.0135
+[H]C([H])([H])C1([H])OC([H])(C([H])([H])[H])C([H])([H])C1([H])[H],0.26655953,0.29382999,0.03658327,0.04230186,0.28215383,0.30600156,0.02723818,0.02916712,0.28215383,0.30600156,0.02723818,0.02916712,0.27918462,0.30478053,0.0305,0.0317
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+[H]C([H])([H])C1([H])OC([H])([H])C([H])(C([H])([H])[H])C1([H])[H],0.25958677,0.28457019,0.01672361,0.01455343,0.27236365,0.29260075,0.01461217,0.01512219,0.27236365,0.29260075,0.01461217,0.01512219,0.26995687,0.29251728,0.0158,0.0126
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+[H]N=C1OC([H])([H])OC1([H])C([H])([H])[H],0.248965,0.2752722,0.01088364,0.09890092,0.24036965,0.26384142,0.0105531,0.03196976,0.24036965,0.26384142,0.0105531,0.03196976,0.24207148,0.27635493,0.0084,0.0807
+[H]C1([H])OC(=O)C([H])(C([H])([H])[H])O1,0.21905667,0.26894734,0.00132867,0.0533044,0.212371,0.250791,0.00206393,0.03215142,0.212371,0.250791,0.00206393,0.03215142,0.21330778,0.26666045,0.0013,0.0367
+[H]C([H])([H])N1C(=O)C([H])([H])C([H])([H])C1([H])[H],0.21769077,0.24721374,0.00153614,0.02852559,0.21409493,0.26296389,0.00117881,0.14932668,0.21409493,0.26296389,0.00117881,0.14932668,0.21471528,0.25214447,0.0009,0.0322
+[H]N1C(=O)N(C([H])([H])[H])C([H])([H])C1([H])[H],0.24512969,0.25459813,0.02512272,0.00565914,0.25069048,0.25875614,0.00386122,0.02337323,0.25069048,0.25875614,0.00386122,0.02337323,0.2492964,0.25029966,0.0199,0.0018
+[H]C([H])([H])N1C(=O)OC([H])([H])C1([H])[H],0.25256645,0.26657755,0.02817852,0.00872757,0.25904241,0.26789885,0.00679152,0.03624215,0.25904241,0.26789885,0.00679152,0.03624215,0.2557606,0.25978466,0.0269,0.0042
+[H]N([H])C1([H])C(=O)OC([H])([H])C1([H])[H],0.21249552,0.25587563,0.00119867,0.01137589,0.20167306,0.24087439,0.00242559,0.00562758,0.20167306,0.24087439,0.00242559,0.00562758,0.20633276,0.24994686,0.0013,0.0102
+[H]OC1([H])C(=O)C([H])([H])C([H])([H])C1([H])[H],0.16489275,0.241535,2.429e-05,0.01738717,0.16099811,0.21226157,3.558e-05,0.01285445,0.16099811,0.21226157,3.558e-05,0.01285445,0.16249449,0.23576897,0.0,0.015
+[H]OC1([H])C(=O)C([H])([H])OC1([H])[H],0.16237557,0.22275295,0.00023681,0.01043811,0.15742551,0.19942785,0.0002187,0.01304853,0.15742551,0.19942785,0.0002187,0.01304853,0.15962804,0.22166458,0.0002,0.0126
+[H]C([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C1([H])C([H])([H])[H],0.3207614,0.32669714,0.01158884,0.01726766,0.32562636,0.32674351,0.01641584,0.00572009,0.32562636,0.32674351,0.01641584,0.00572009,0.31713198,0.3188886,0.0141,0.0085
+[H]OC1([H])C([H])([H])C([H])([H])C([H])([H])C1([H])C([H])([H])[H],0.263331,0.31329766,0.00554998,0.01063919,0.27494506,0.31192832,0.00487006,0.01554347,0.27494506,0.31192832,0.00487006,0.01554347,0.26405493,0.31057222,0.0035,0.0017
+[H]C([H])([H])C1([H])C([H])([H])OC([H])([H])C1([H])C([H])([H])[H],0.26777253,0.28728488,0.01070697,0.00652985,0.2750775,0.30222219,0.00941003,0.02473133,0.2750775,0.30222219,0.00941003,0.02473133,0.27606461,0.29495376,0.0104,0.0069
+[H]OC1([H])C([H])([H])OC([H])([H])C1([H])C([H])([H])[H],0.26048795,0.27212315,0.01768004,0.0028411,0.26525277,0.28394185,0.0182079,0.00170422,0.26525277,0.28394185,0.0182079,0.00170422,0.2643085,0.27474898,0.0145,0.0064
+[H]OC1([H])C([H])([H])C([H])([H])OC1([H])C([H])([H])[H],0.25357958,0.26850197,0.02274967,0.00550854,0.2601276,0.2812321,0.02034677,0.00561469,0.2601276,0.2812321,0.02034677,0.00561469,0.26245266,0.26896831,0.0188,0.0047
+[H]OC1([H])C([H])([H])OC([H])([H])C1([H])O[H],0.25778484,0.27692146,0.00446537,0.00571739,0.26330113,0.28136146,0.00437253,0.01353051,0.26330113,0.28136146,0.00437253,0.01353051,0.25872995,0.28118011,0.0041,0.0084
+[H]OC1([H])C([H])([H])C(=O)C1([H])C([H])([H])[H],0.16300614,0.25728955,7.205e-05,0.00508288,0.1580832,0.22924035,0.00017443,0.00282654,0.1580832,0.22924035,0.00017443,0.00282654,0.15881956,0.25181005,0.0001,0.0028
+[H]C([H])([H])C1([H])C(=O)C([H])([H])C1([H])C([H])([H])[H],0.16188163,0.26013075,5.792e-05,0.0281034,0.15727372,0.25991846,0.00015347,0.00256414,0.15727372,0.25991846,0.00015347,0.00256414,0.15797065,0.2680165,0.0001,0.0088
+[H]OC1([H])C(=O)C([H])([H])C1([H])C([H])([H])[H],0.16442337,0.23541561,0.00021179,0.018613,0.15918988,0.21413974,0.0002323,0.01179256,0.15918988,0.21413974,0.0002323,0.01179256,0.160499,0.23170082,0.0002,0.0147
+[H]C([H])([H])N1C(=O)C([H])([H])C1([H])C([H])([H])[H],0.22796957,0.2543745,0.00102369,0.06680412,0.22188057,0.26787797,0.00095898,0.1070888,0.22188057,0.26787797,0.00095898,0.1070888,0.22173073,0.25938041,0.0007,0.0462
+[H]C([H])([H])N1C([H])([H])C(=O)C1([H])C([H])([H])[H],0.16497892,0.19116548,9.184e-05,0.00116994,0.15944496,0.17369873,0.00012427,0.00027098,0.15944496,0.17369873,0.00012427,0.00027098,0.15994409,0.19237904,0.0001,0.0003
+[H]OC1([H])C(=O)N([H])C1([H])C([H])([H])[H],0.21626067,0.26362621,0.00067342,0.10261196,0.21079976,0.26725714,0.0012342,0.00346773,0.21079976,0.26725714,0.0012342,0.00346773,0.21083455,0.26881397,0.0006,0.0691
+[H]N=C1OC([H])(C([H])([H])[H])C1([H])C([H])([H])[H],0.25361229,0.27316795,0.0092533,0.11451315,0.2452056,0.27964127,0.00943636,0.07755128,0.2452056,0.27964127,0.00943636,0.07755128,0.24622783,0.27703111,0.0072,0.1189
+[H]N=C1OC([H])(C([H])([H])[H])C1([H])N([H])[H],0.23980042,0.25762338,0.0149443,0.01184606,0.22716227,0.25057017,0.01008064,0.00820168,0.22716227,0.25057017,0.01008064,0.00820168,0.23270775,0.25136171,0.0119,0.0131
+[H]N=C1OC([H])(C([H])([H])[H])C1([H])O[H],0.24704418,0.26889507,0.00801995,0.12731635,0.23747537,0.26039644,0.00910637,0.00780924,0.23747537,0.26039644,0.00910637,0.00780924,0.23998044,0.26842442,0.0065,0.0379
+[H]C([H])([H])C1([H])OC(=O)C1([H])C([H])([H])[H],0.22388552,0.28591887,0.00073945,0.08984595,0.21704257,0.29336306,0.00130395,0.05312239,0.21704257,0.29336306,0.00130395,0.05312239,0.21697537,0.29436577,0.0008,0.0708
+[H]N([H])C1([H])C(=O)OC1([H])C([H])([H])[H],0.20975155,0.25329982,0.00219342,0.01399706,0.19858913,0.24888876,0.00265482,0.00700735,0.19858913,0.24888876,0.00265482,0.00700735,0.2029555,0.24800282,0.002,0.0133
+[H]OC1([H])C(=O)OC1([H])C([H])([H])[H],0.21330248,0.27036897,0.00067752,0.00014853,0.20481946,0.2605585,0.00168907,0.00158721,0.20481946,0.2605585,0.00168907,0.00158721,0.20691708,0.26696547,0.0007,0.0003
+[H]OC1([H])C(=O)C([H])([H])C1([H])O[H],0.15599275,0.2490126,0.0002195,0.0208632,0.14857879,0.22737496,0.00021748,0.00751236,0.14857879,0.22737496,0.00021748,0.00751236,0.15168284,0.24428747,0.0001,0.0127
+[H]N1C([H])(C([H])([H])[H])C(=O)C1([H])C([H])([H])[H],0.1611054,0.19962078,0.00012055,0.00031439,0.15593956,0.18312144,0.00021993,0.00066767,0.15593956,0.18312144,0.00021993,0.00066767,0.15653743,0.19959661,0.0002,0.0007
+[H]C([H])([H])C1([H])OC([H])(C([H])([H])[H])C1=O,0.16297328,0.20997244,0.00022271,0.00163905,0.15663326,0.2016599,0.00023562,0.00345851,0.15663326,0.2016599,0.00023562,0.00345851,0.15744881,0.21915093,0.0002,0.0043
+[H]OC1([H])C(=O)N(C([H])([H])[H])C1([H])[H],0.21722474,0.25348969,0.00136012,0.17973779,0.21008431,0.26078327,0.00166011,0.14203921,0.21008431,0.26078327,0.00166011,0.14203921,0.21169081,0.25805744,0.001,0.1451
+[H]OC1([H])C(=O)C([H])(O[H])C1([H])[H],0.1661925,0.22063221,0.00182734,0.00357167,0.16066683,0.19824044,0.00201087,0.00505076,0.16066683,0.19824044,0.00201087,0.00505076,0.16268559,0.21744208,0.0016,0.0038
+[H]C([H])([H])C1([H])C([H])([H])C([H])(C([H])([H])[H])C1([H])C([H])([H])[H],0.29892998,0.30325634,0.00360702,0.04177024,0.3067792,0.30828305,0.0023046,0.03900253,0.3067792,0.30828305,0.0023046,0.03900253,0.29859929,0.30014277,0.0018,0.0377
+[H]OC1([H])C([H])(C([H])([H])[H])C([H])([H])C1([H])C([H])([H])[H],0.26015544,0.28594719,0.00691821,0.00610936,0.26481281,0.28869277,0.00375391,0.00812747,0.26481281,0.28869277,0.00375391,0.00812747,0.2612877,0.28554593,0.0041,0.0054
+[H]OC1([H])C([H])([H])C([H])(C([H])([H])[H])C1([H])C([H])([H])[H],0.25754626,0.29383044,0.00547182,0.01097077,0.27075762,0.29722505,0.00477886,0.00617201,0.27075762,0.29722505,0.00477886,0.00617201,0.25734083,0.29334047,0.0036,0.0108
+[H]C([H])([H])C1([H])OC([H])(C([H])([H])[H])C1([H])C([H])([H])[H],0.26013724,0.27964647,0.02548353,0.01854728,0.27411102,0.28875773,0.01335279,0.03502593,0.27411102,0.28875773,0.01335279,0.03502593,0.27387802,0.28978313,0.0221,0.0121
+[H]OC1([H])C([H])(C([H])([H])[H])OC1([H])C([H])([H])[H],0.26310289,0.2666867,0.00126405,0.00444933,0.26803788,0.26994406,0.0026794,0.00166748,0.26803788,0.26994406,0.0026794,0.00166748,0.26519783,0.27305484,0.0029,0.0006
+[H]OC1([H])C([H])([H])C([H])(O[H])C1([H])O[H],0.26530566,0.2684405,0.01117054,0.01322747,0.26455838,0.27877471,0.01206319,0.00242527,0.26455838,0.27877471,0.01206319,0.00242527,0.26598794,0.26820393,0.0093,0.0092
+[H]C([H])([H])C12C([H])([H])C([H])([H])C1([H])C([H])([H])C2([H])[H],0.28192517,0.29397217,0.0285273,0.00744383,0.29278231,0.30439467,0.01848132,0.00544125,0.29278231,0.30439467,0.01848132,0.00544125,0.28393264,0.2954315,0.0235,0.0084
+[H]C([H])([H])C12OC([H])([H])C1([H])C([H])([H])C2([H])[H],0.25361325,0.26635514,0.00751284,0.007917,0.2677872,0.28140665,0.00169266,0.0061117,0.2677872,0.28140665,0.00169266,0.0061117,0.2641321,0.2794382,0.0045,0.0071
+[H]C([H])([H])C12C([H])([H])OC1([H])C([H])([H])C2([H])[H],0.24910185,0.2667701,0.00766229,0.01493078,0.26434949,0.27967009,0.00380599,0.02192713,0.26434949,0.27967009,0.00380599,0.02192713,0.25918197,0.27752356,0.0044,0.0202
+[H]C([H])([H])C12OC([H])([H])C1([H])OC2([H])[H],0.24589576,0.26164143,0.00402881,0.00543315,0.26016824,0.27618495,0.00324321,0.00174376,0.26016824,0.27618495,0.00324321,0.00174376,0.25562831,0.27170614,0.0033,0.0045
+[H]OC12C([H])([H])C([H])([H])C1([H])C([H])([H])C2([H])[H],0.2533959,0.28423227,0.01125265,0.0309774,0.27192944,0.28795196,0.00390439,0.00325491,0.27192944,0.28795196,0.00390439,0.00325491,0.25519099,0.28532544,0.0082,0.028
+[H]OC12C([H])([H])OC1([H])C([H])([H])C2([H])[H],0.24078305,0.25964643,0.00678368,0.00506295,0.25553584,0.27456583,0.00112834,0.00123801,0.25553584,0.27456583,0.00112834,0.00123801,0.24838502,0.26336772,0.0046,0.0041
+[H]OC1([H])C2([H])C([H])([H])C([H])([H])C12C([H])([H])[H],0.25622587,0.27864899,0.01201009,0.00921453,0.27047089,0.28645982,0.00495617,0.01142423,0.27047089,0.28645982,0.00495617,0.01142423,0.25629715,0.27697599,0.0071,0.0077
+[H]OC1([H])C2([H])C([H])([H])OC12C([H])([H])[H],0.24104305,0.26733821,0.00547015,0.01726206,0.25318718,0.27873067,0.00420867,0.01012561,0.25318718,0.27873067,0.00420867,0.01012561,0.246305,0.27011857,0.0047,0.0134
+[H]C([H])([H])C1([H])C2([H])C([H])([H])C([H])([H])C12C([H])([H])[H],0.2672616,0.28301479,0.00874097,0.02015497,0.27793475,0.29720851,0.00635641,0.02222965,0.27793475,0.29720851,0.00635641,0.02222965,0.2681635,0.28551653,0.0061,0.0181
+[H]OC12C([H])([H])C([H])([H])C1([H])C2([H])C([H])([H])[H],0.26089164,0.26558391,0.00832555,0.01977265,0.27798868,0.28019799,0.00206169,0.02770566,0.27798868,0.28019799,0.00206169,0.02770566,0.26076954,0.2656719,0.0033,0.0202
+[H]C([H])([H])C1([H])C2([H])C([H])([H])OC12C([H])([H])[H],0.2473994,0.2637575,0.00304151,0.03004388,0.26099728,0.28359902,0.00151819,0.03060427,0.26099728,0.28359902,0.00151819,0.03060427,0.25435678,0.27513852,0.0028,0.032
+[H]OC12C([H])([H])OC1([H])C2([H])C([H])([H])[H],0.23169081,0.2472563,0.00661518,0.01029935,0.24628457,0.26208951,0.00372681,0.01047369,0.24628457,0.26208951,0.00372681,0.01047369,0.23612177,0.25266999,0.0032,0.0066
+[H]OC1([H])C2([H])C([H])([H])C([H])([H])C12O[H],0.2580756,0.26825169,0.01737486,0.00209383,0.27065694,0.28243335,0.0084305,0.00455876,0.27065694,0.28243335,0.0084305,0.00455876,0.25798761,0.26779968,0.0103,0.0007
+[H]OC1([H])C2([H])OC([H])([H])C12O[H],0.2319754,0.25423388,0.00392952,0.0005858,0.2449063,0.26662542,0.00204678,0.00475956,0.2449063,0.26662542,0.00204678,0.00475956,0.23744474,0.25681531,0.0031,0.0004
+[H]C1=NC2([H])C([H])([H])C2(C([H])([H])[H])O1,0.23246416,0.24771454,0.01748983,0.04907529,0.22556003,0.24409172,0.01113815,0.05551783,0.22556003,0.24409172,0.01113815,0.05551783,0.22837501,0.24299389,0.0098,0.0602
+[H]C1=C([H])C2([H])N([H])C2(C([H])([H])[H])C1([H])[H],0.2187549,0.25810939,0.07018423,0.0105082,0.20907681,0.24936741,0.04718449,0.06824849,0.20907681,0.24936741,0.04718449,0.06824849,0.21817339,0.25412159,0.0755,0.067
+[H]C1=C([H])C2([H])OC2(C([H])([H])[H])C1([H])[H],0.21784231,0.24507481,0.00662157,0.10199563,0.21384165,0.23584543,0.00189731,0.09066136,0.21384165,0.23584543,0.00189731,0.09066136,0.22791932,0.23421815,0.0042,0.114
+[H]C1=C([H])C2(C([H])([H])[H])C([H])([H])C2([H])C1([H])[H],0.24272861,0.26925319,0.12239381,0.01609896,0.23325034,0.25679939,0.11383372,0.04094132,0.23325034,0.25679939,0.11383372,0.04094132,0.23249828,0.26434892,0.1324,0.014
+[H]C1=NC2(C([H])([H])[H])C([H])([H])C2([H])O1,0.23411509,0.24850012,0.01544002,0.05430275,0.22785812,0.24287835,0.00810691,0.06030745,0.22785812,0.24287835,0.00810691,0.06030745,0.23020512,0.24310414,0.0069,0.0673
+[H]C1=C([H])C2(C([H])([H])[H])N([H])C2([H])C1([H])[H],0.22626756,0.24712957,0.01309784,0.01600627,0.2096463,0.25053243,0.00815162,0.16091503,0.2096463,0.25053243,0.00815162,0.16091503,0.22427746,0.24694077,0.0201,0.1337
+[H]C1=C([H])C2(C([H])([H])[H])OC2([H])C1([H])[H],0.22122483,0.24918314,0.00894337,0.10201501,0.21635871,0.23882007,0.00421543,0.08974052,0.21635871,0.23882007,0.00421543,0.08974052,0.23138478,0.23829733,0.0169,0.1133
+[H]OC12C([H])=C([H])C([H])([H])C1([H])C2([H])[H],0.24309596,0.26067814,0.10565608,0.00660663,0.23100445,0.24381285,0.09346537,0.0033972,0.23100445,0.24381285,0.09346537,0.0033972,0.23320019,0.25854988,0.1163,0.0081
+[H]C([H])([H])C12C([H])([H])OC([H])([H])C1([H])C2([H])[H],0.27630009,0.29731828,0.05052897,0.01242049,0.28941843,0.30808407,0.05399584,0.00267032,0.28941843,0.30808407,0.05399584,0.00267032,0.28240754,0.29654501,0.0556,0.0032
+[H]C1([H])OC2([H])C([H])([H])C2(C([H])([H])[H])O1,0.26066383,0.26848654,0.00390171,0.00318272,0.26802738,0.27227521,0.00223179,0.00138289,0.26802738,0.27227521,0.00223179,0.00138289,0.26557267,0.27175759,0.0019,0.002
+[H]C([H])([H])C12OC1([H])C([H])([H])C([H])([H])C2([H])[H],0.27484082,0.29919418,0.00853335,0.01274658,0.29490854,0.30742656,0.00383937,0.00661194,0.29490854,0.30742656,0.00383937,0.00661194,0.29180067,0.30815412,0.0058,0.0035
+[H]N1C2([H])C([H])([H])OC([H])([H])C12C([H])([H])[H],0.27165206,0.29016935,0.03509105,0.01518182,0.28356765,0.30647737,0.0291688,0.00140305,0.28356765,0.30647737,0.0291688,0.00140305,0.2750099,0.29498316,0.0317,0.0262
+[H]OC12C([H])([H])C([H])([H])C([H])([H])C1([H])C2([H])[H],0.26520382,0.2825259,0.0079917,0.03751082,0.28110412,0.29495229,0.00206693,0.03474692,0.28110412,0.29495229,0.00206693,0.03474692,0.2643526,0.2816652,0.0038,0.0344
+[H]OC12C([H])([H])OC([H])([H])C1([H])C2([H])[H],0.26945986,0.28324268,0.01086323,0.04632514,0.28388617,0.29143172,0.00110305,0.01355211,0.28388617,0.29143172,0.00110305,0.01355211,0.26916308,0.28141531,0.0058,0.0275
+[H]OC12C([H])([H])C([H])([H])OC1([H])C2([H])[H],0.24962688,0.26472562,0.01974119,0.00233292,0.26228968,0.2731698,0.0169055,0.00074759,0.26228968,0.2731698,0.0169055,0.00074759,0.2574621,0.26993849,0.0192,0.0007
+[H]C([H])([H])C12C(=O)C([H])([H])C1([H])C2([H])[H],0.17305774,0.24709948,0.00048135,0.08873203,0.16768198,0.23758184,0.00051509,0.05564322,0.16768198,0.23758184,0.00051509,0.05564322,0.16853976,0.24159741,0.0005,0.0676
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+[H]C([H])([H])C12C(=O)OC1([H])C2([H])[H],0.22292551,0.24399214,0.00095521,0.00524754,0.21534825,0.24070928,0.00135942,0.0007749,0.21534825,0.24070928,0.00135942,0.0007749,0.21649395,0.2453385,0.0009,0.0006
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+[H]C([H])([H])C1([H])C([H])([H])C2([H])OC21C([H])([H])[H],0.26964392,0.28693485,0.00957128,0.01262077,0.28442749,0.29870161,0.0090158,0.02523681,0.28442749,0.29870161,0.0090158,0.02523681,0.28165785,0.29598642,0.0063,0.0277
+[H]C([H])([H])C1([H])OC2([H])C([H])([H])C12C([H])([H])[H],0.25227691,0.26475007,0.00339286,0.01160048,0.26546059,0.27728259,0.00084629,0.00896521,0.26546059,0.27728259,0.00084629,0.00896521,0.26179117,0.27188988,0.0007,0.0088
+[H]OC12C([H])([H])C1([H])OC2([H])C([H])([H])[H],0.24594913,0.26297827,0.01283825,0.02226578,0.26059829,0.27244594,0.00688945,0.02312234,0.26059829,0.27244594,0.00688945,0.02312234,0.25302278,0.26734767,0.0085,0.0189
+[H]OC1([H])C([H])([H])C2([H])C([H])([H])C12O[H],0.26259879,0.27537658,0.00441342,0.00766103,0.27713937,0.28860993,0.00195887,0.00312438,0.27713937,0.28860993,0.00195887,0.00312438,0.26203371,0.27403604,0.0029,0.0049
+[H]C#CC([H])([H])C1([H])C([H])([H])C([H])([H])C1([H])[H],0.270308,0.28161982,2.596e-05,0.0104065,0.24885245,0.25951226,2.947e-05,0.00756464,0.24885245,0.25951226,2.947e-05,0.00756464,0.24206046,0.25122941,0.0,0.0039
+[H]C([H])(C#N)C1([H])C([H])([H])C([H])([H])C1([H])[H],0.31410751,0.32130585,0.00224377,0.02044259,0.28543994,0.29832988,0.00020011,0.01852428,0.28543994,0.29832988,0.00020011,0.01852428,0.28112131,0.29246216,0.0001,0.0096
+[H]C([H])(C#N)C1([H])OC([H])([H])C1([H])[H],0.2639467,0.27796663,0.00480433,0.01135836,0.26074726,0.2767519,0.00735367,0.00121891,0.26074726,0.2767519,0.00735367,0.00121891,0.26795036,0.27922872,0.0041,0.0001
+[H]C([H])(C#N)N1C([H])([H])C([H])([H])C1([H])[H],0.23299976,0.25719312,0.02191333,0.04184942,0.22430372,0.24816501,0.00518954,0.02576647,0.22430372,0.24816501,0.00518954,0.02576647,0.23304952,0.25827058,0.0078,0.0408
+[H]C(=O)C([H])([H])C1([H])C([H])([H])C([H])([H])C1([H])[H],0.16167292,0.27821704,0.00026767,0.04592423,0.15626426,0.26447303,0.00029689,0.02491741,0.15626426,0.26447303,0.00029689,0.02491741,0.1565999,0.28313518,0.0002,0.0458
+[H]C(=O)C([H])([H])C1([H])OC([H])([H])C1([H])[H],0.15903277,0.24547928,0.00036559,0.00685991,0.15333665,0.21197238,0.00038015,0.00774594,0.15333665,0.21197238,0.00038015,0.00774594,0.15396865,0.2383304,0.0003,0.009
+[H]C(=O)C([H])([H])C1([H])C([H])([H])OC1([H])[H],0.1607236,0.25573195,0.00021141,0.00330753,0.15520059,0.20984299,0.00022369,0.00039613,0.15520059,0.20984299,0.00022369,0.00039613,0.15553417,0.25200482,0.0002,0.002
+[H]C(=O)C([H])([H])N1C([H])([H])C([H])([H])C1([H])[H],0.15998673,0.20595752,6.332e-05,0.00301054,0.15407806,0.17550052,0.00013816,0.00239978,0.15407806,0.17550052,0.00013816,0.00239978,0.15487636,0.19435616,0.0001,0.0028
+[H]C(=O)N([H])C1([H])C([H])([H])OC1([H])[H],0.2149452,0.2637625,0.00084084,0.0057864,0.21138131,0.26122454,0.00123871,1.11e-05,0.21138131,0.26122454,0.00123871,1.11e-05,0.20982762,0.26173237,0.001,0.0047
+[H]C(=O)OC1([H])C([H])([H])OC1([H])[H],0.21916739,0.25618839,0.00116462,0.00015697,0.21359753,0.24882627,0.00129152,0.0001195,0.21359753,0.24882627,0.00129152,0.0001195,0.21118,0.26153025,0.0012,0.0001
+[H]C([H])([H])C#CC1([H])C([H])([H])C([H])([H])C1([H])[H],0.26149907,0.2723538,9.496e-05,0.01514465,0.23709156,0.24757965,6.665e-05,0.0072468,0.23709156,0.24757965,6.665e-05,0.0072468,0.23511483,0.24428012,0.0,0.0067
+[H]C([H])([H])C#CC1([H])C([H])([H])OC1([H])[H],0.25733223,0.261474,1.949e-05,3.297e-05,0.23701385,0.24774665,5.28e-05,0.00404605,0.23701385,0.24774665,5.28e-05,0.00404605,0.23494579,0.24462923,0.0,0.0057
+[H]C([H])([H])C([H])([H])N=C1OC([H])([H])C1([H])[H],0.23846305,0.26921232,0.00777575,0.12312155,0.22598583,0.26884601,0.00728424,0.22600089,0.22598583,0.26884601,0.00728424,0.22600089,0.22906957,0.26863022,0.0056,0.2274
+[H]C([H])([H])C([H])([H])C([H])([H])C1([H])C([H])([H])C([H])([H])C1([H])[H],0.31390347,0.32173359,0.00325357,0.05180626,0.32243118,0.32775367,0.00152528,0.04992305,0.32243118,0.32775367,0.00152528,0.04992305,0.31206792,0.31674979,0.0022,0.0418
+[H]C([H])([H])C([H])([H])C([H])([H])C1([H])OC([H])([H])C1([H])[H],0.26355634,0.27263546,0.00616704,0.01485588,0.27889871,0.29011094,0.01013,0.01121326,0.27889871,0.29011094,0.01013,0.01121326,0.27129087,0.28360557,0.0036,0.0151
+[H]C([H])([H])C([H])([H])C([H])([H])C1([H])C([H])([H])OC1([H])[H],0.25851277,0.27075871,0.00014329,0.02817316,0.27336926,0.28021852,0.00587169,0.03028255,0.27336926,0.28021852,0.00587169,0.03028255,0.26410638,0.27933897,0.0004,0.0324
+[H]C([H])([H])C([H])([H])OC1([H])C([H])([H])C([H])([H])C1([H])[H],0.26765426,0.29082088,0.02392014,0.01168426,0.27966629,0.2965036,0.02765791,0.00396961,0.27966629,0.2965036,0.02765791,0.00396961,0.27550234,0.29557115,0.0222,0.0119
+[H]C([H])([H])C([H])([H])OC1([H])C([H])([H])OC1([H])[H],0.25783598,0.27073222,0.00047447,0.0145191,0.27043692,0.28239428,0.00462145,0.01330385,0.27043692,0.28239428,0.00462145,0.01330385,0.26308107,0.27735451,0.0009,0.0139
+[H]C([H])([H])OC([H])([H])C1([H])C([H])([H])C([H])([H])C1([H])[H],0.27152298,0.30644542,0.04262815,0.01350431,0.28563695,0.30526683,0.06115442,0.00373053,0.28563695,0.30526683,0.06115442,0.00373053,0.27683267,0.30801815,0.0444,0.0127
+[H]C([H])([H])OC([H])([H])C1([H])OC([H])([H])C1([H])[H],0.26117299,0.2748027,0.00080706,0.03571807,0.27547071,0.28625273,0.00185183,0.02571564,0.27547071,0.28625273,0.00185183,0.02571564,0.26768209,0.27892003,0.0007,0.035
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+[H]C([H])([H])C#CC1([H])C([H])([H])C1([H])C([H])([H])[H],0.2518479,0.26820333,0.00068292,0.03483941,0.22871292,0.243211,0.00039708,0.02059701,0.22871292,0.243211,0.00039708,0.02059701,0.22736073,0.24112702,0.0003,0.0192
+[H]C([H])([H])C#CC1([H])N(C([H])([H])[H])C1([H])[H],0.23924354,0.25206635,0.02199365,0.11449933,0.21902782,0.23374633,0.01736192,0.06629343,0.21902782,0.23374633,0.01736192,0.06629343,0.22133384,0.23609237,0.0134,0.0341
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+[H]C#CC([H])([H])N([H])C([H])([H])C#N,0.2463511,0.26527157,0.01737949,0.00012712,0.23107655,0.24283278,0.0134627,0.00141091,0.23107655,0.24283278,0.0134627,0.00141091,0.23548968,0.24125932,0.0028,0.0139
+[H]C#CC([H])([H])OC([H])([H])C#C[H],0.25013103,0.25775288,0.00602502,0.0,0.22834464,0.23219312,0.00315124,1e-08,0.22834464,0.23219312,0.00315124,1e-08,0.22820964,0.22870208,0.0009,0.0
+[H]C#CC([H])([H])OC([H])([H])C#N,0.25233961,0.26654185,0.00318287,0.00693448,0.22770908,0.24851529,0.00161743,0.00464065,0.22770908,0.24851529,0.00161743,0.00464065,0.22658532,0.24734501,0.0004,0.0121
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+[H]C#CC([H])([H])C#CC([H])=O,0.14854741,0.21112445,0.00021396,6.587e-05,0.1390012,0.17914685,0.00016681,3.28e-06,0.1390012,0.17914685,0.00016681,3.28e-06,0.14405736,0.1811117,0.0003,0.0
+[H]C(=O)C#CC([H])([H])C#N,0.14766059,0.2161676,0.00019142,8.267e-05,0.13780549,0.18394706,0.00014499,2.281e-05,0.13780549,0.18394706,0.00014499,2.281e-05,0.1427895,0.18554734,0.0002,0.0
+[H]C(=O)C([H])([H])C#CC#N,0.164128,0.21791588,0.00109657,0.00111575,0.15791492,0.1855951,0.00258715,0.0003709,0.15791492,0.1855951,0.00258715,0.0003709,0.15800372,0.18612063,0.0011,0.0001
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+[H]C#CC([H])([H])C([H])([H])OC([H])=N[H],0.2360328,0.27151709,0.00220029,3.015e-05,0.22793899,0.24990594,0.00170068,7.634e-05,0.22793899,0.24990594,0.00170068,7.634e-05,0.22791564,0.24264845,0.0014,0.0
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+[H]C#CC([H])([H])OC([H])([H])C([H])=O,0.162363,0.25705967,4.455e-05,0.00213588,0.15745879,0.2196195,1.244e-05,0.00766597,0.15745879,0.2196195,1.244e-05,0.00766597,0.15707397,0.22976781,0.0001,0.0003
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+[H]C#CC([H])([H])N=C([H])OC([H])([H])[H],0.23114461,0.26464672,0.00093906,0.00046229,0.22154048,0.24215891,0.00076505,0.00070046,0.22154048,0.24215891,0.00076505,0.00070046,0.22274869,0.23658848,0.0006,0.0005
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+[H]C([H])([H])OC([H])([H])C([H])([H])C([H])([H])C#N,0.27317532,0.30054553,0.04109916,0.00021806,0.27868906,0.28798353,0.02316791,0.0034065,0.27868906,0.28798353,0.02316791,0.0034065,0.27747578,0.28257659,0.0413,0.0008
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+[H]C(=O)N([H])C([H])([H])C([H])([H])OC([H])([H])[H],0.21751602,0.26641431,0.00084451,0.22223235,0.21376537,0.27492962,0.00119387,0.20250948,0.21376537,0.27492962,0.00119387,0.20250948,0.2123229,0.26996422,0.001,0.191
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+[H]OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])=O,0.16246994,0.26787432,0.00017324,0.00047394,0.15689994,0.24390674,0.00013558,0.00030796,0.15689994,0.24390674,0.00013558,0.00030796,0.15709969,0.26444815,0.0001,0.0001
+[H]OC([H])([H])C([H])([H])C([H])([H])N([H])C([H])=O,0.21757367,0.26118404,0.00088818,0.03666902,0.21399987,0.2711019,0.00129224,0.05465691,0.21399987,0.2711019,0.00129224,0.05465691,0.21228983,0.25922974,0.0011,0.0078
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+[H]OC([H])([H])C([H])([H])C([H])([H])OC([H])=O,0.21913215,0.27019339,0.00118892,0.00045447,0.21357603,0.27948683,0.00140997,0.00098527,0.21357603,0.27948683,0.00140997,0.00098527,0.21128657,0.26678173,0.0012,0.0001
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+[H]C#CC1([H])OC([H])([H])C1([H])C([H])([H])[H],0.24179249,0.25317784,0.01128986,0.00080411,0.22818652,0.23716296,0.0055702,0.00382502,0.22818652,0.23716296,0.0055702,0.00382502,0.22462658,0.2408808,0.0022,0.0076
+[H]C([H])([H])C1([H])C([H])([H])OC1([H])C#N,0.2451906,0.27516835,0.00574523,0.00738359,0.23667975,0.2643557,0.00373799,0.00323278,0.23667975,0.2643557,0.00373799,0.00323278,0.24575744,0.26189407,0.0042,0.0017
+[H]C#CC1([H])C([H])([H])OC1([H])C([H])([H])[H],0.25967641,0.26200002,0.00507722,8.661e-05,0.24143439,0.25280304,8.105e-05,0.00641844,0.24143439,0.25280304,8.105e-05,0.00641844,0.2357506,0.24572804,0.0001,0.0055
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+[H]C(=O)C1([H])C([H])([H])C1([H])C([H])=O,0.16340337,0.16388824,0.00014851,3.244e-05,0.15528944,0.1585013,7.017e-05,8.59e-06,0.15528944,0.1585013,7.017e-05,8.59e-06,0.15798902,0.1591356,0.0001,0.0
+[H]C(=O)N1C([H])([H])C1([H])C([H])=O,0.15902216,0.19560809,0.00046464,0.00631265,0.15314382,0.17928995,0.00082051,0.00211183,0.15314382,0.17928995,0.00082051,0.00211183,0.15470731,0.19086497,0.0004,0.0043
+[H]C(=O)C1([H])N([H])C1([H])C([H])=O,0.16018034,0.16070407,0.00038892,6.62e-05,0.15162466,0.15411552,0.00018189,0.00034831,0.15162466,0.15411552,0.00018189,0.00034831,0.15439127,0.1553982,0.0003,0.0001
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+[H]C#CC1([H])C([H])([H])C1([H])C([H])([H])C([H])([H])[H],0.25236015,0.26908678,0.00087018,0.03836228,0.23315642,0.24854339,0.00077883,0.02229575,0.23315642,0.24854339,0.00077883,0.02229575,0.22751507,0.24210823,0.0004,0.0203
+[H]C([H])([H])C([H])([H])C1([H])C([H])([H])C1([H])C#N,0.28567224,0.30370223,0.00225238,0.06381209,0.26277873,0.28066019,0.00096326,0.03557819,0.26277873,0.28066019,0.00096326,0.03557819,0.26005293,0.2776926,0.0008,0.0375
+[H]C#CC1([H])N([H])C1([H])C([H])([H])C([H])([H])[H],0.24640755,0.2639691,0.00362668,0.01058045,0.23193742,0.24660982,0.00347813,0.02231246,0.23193742,0.24660982,0.00347813,0.02231246,0.22824639,0.24139162,0.0031,0.0114
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+[H]C#CC1([H])OC1([H])C([H])([H])C([H])([H])[H],0.25213074,0.26365821,0.02084233,0.02525941,0.23154628,0.24650316,0.01115449,0.00291506,0.23154628,0.24650316,0.01115449,0.00291506,0.22636114,0.2409396,0.0085,0.0007
+[H]C([H])([H])C([H])([H])C1([H])OC1([H])C#N,0.26475559,0.28609227,0.01890598,0.01325854,0.25094428,0.26335334,0.01334948,0.00895212,0.25094428,0.26335334,0.01334948,0.00895212,0.25712033,0.26653551,0.0206,0.0046
+[H]C#CC1([H])N(C([H])([H])C([H])([H])[H])C1([H])[H],0.23838317,0.24998047,0.02704305,0.08927927,0.2203535,0.2349967,0.01863596,0.05473722,0.2203535,0.2349967,0.01863596,0.05473722,0.22119419,0.23608502,0.0126,0.0351
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+[H]C#CC1([H])C([H])([H])C1([H])OC([H])([H])[H],0.24660744,0.26395574,0.0070058,0.08349182,0.22778473,0.24413816,0.00292005,0.04665675,0.22778473,0.24413816,0.00292005,0.04665675,0.22459718,0.23939981,0.0018,0.033
+[H]C([H])([H])OC1([H])C([H])([H])C1([H])C#N,0.26675738,0.28494531,0.02473963,0.10839722,0.2494696,0.26663972,0.00702518,0.0983495,0.2494696,0.26663972,0.00702518,0.0983495,0.25186518,0.26992012,0.0059,0.0881
+[H]C#CC1([H])C([H])([H])C1([H])C([H])([H])O[H],0.25199105,0.26999286,0.00088631,0.03786736,0.23253342,0.24907649,0.000787,0.02331704,0.23253342,0.24907649,0.000787,0.02331704,0.22679479,0.24238385,0.0005,0.0196
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+[H]C#CC1([H])OC1([H])C([H])([H])O[H],0.25244663,0.26361268,0.01577921,0.0144676,0.2302007,0.24386777,0.00885585,0.0029776,0.2302007,0.24386777,0.00885585,0.0029776,0.22579888,0.24077423,0.007,0.0012
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+[H]C([H])([H])OC1([H])C([H])([H])C1([H])C([H])([H])C([H])([H])[H],0.27181053,0.28915104,0.01773516,0.01182096,0.28069434,0.29916649,0.01472455,0.01377385,0.28069434,0.29916649,0.01472455,0.01377385,0.27506503,0.29179699,0.0146,0.0118
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+[H]OC([H])([H])C1([H])OC1([H])C([H])([H])C([H])([H])[H],0.28001991,0.29448789,0.00205053,0.05325323,0.29058049,0.30287561,0.00069479,0.0192113,0.29058049,0.30287561,0.00069479,0.0192113,0.27892003,0.2997422,0.0032,0.0237
+[H]C([H])([H])OC1([H])C([H])([H])C1([H])OC([H])([H])[H],0.26362106,0.27895844,0.00011467,0.06234686,0.26942368,0.2897558,0.00077537,0.04326544,0.26942368,0.2897558,0.00077537,0.04326544,0.26691035,0.28251044,0.001,0.0484
+[H]OC([H])([H])C1([H])C([H])([H])C1([H])C([H])([H])O[H],0.26418439,0.26439138,0.00122207,0.00211783,0.27563286,0.2758241,0.00443043,0.00613751,0.27563286,0.2758241,0.00443043,0.00613751,0.26137223,0.2615376,0.0017,0.0015
+[H]OC([H])([H])C1([H])N([H])C1([H])C([H])([H])O[H],0.26134648,0.28329712,0.00015038,0.01562022,0.26754855,0.28832257,0.00152627,3.62e-06,0.26754855,0.28832257,0.00152627,3.62e-06,0.26135753,0.27954109,0.0005,0.0011
+[H]C#CC1=C([H])C([H])([H])C([H])([H])C1([H])[H],0.22535268,0.23078466,0.31348334,0.06238622,0.20191228,0.20734707,0.03283198,0.28530689,0.20191228,0.20734707,0.03283198,0.28530689,0.20284525,0.20665248,0.2282,0.0758
+[H]C#CC1=C([H])C([H])([H])OC1([H])[H],0.20795426,0.22824184,0.12670245,1.6e-07,0.18639289,0.20078817,0.11534197,4.12e-06,0.18639289,0.20078817,0.11534197,4.12e-06,0.19949371,0.20464597,0.2604,0.0
+[H]C#CC1=NC([H])([H])C([H])([H])O1,0.21813915,0.22440843,0.0038926,0.14217168,0.20071269,0.20947073,0.00303403,0.15728496,0.20071269,0.20947073,0.00303403,0.15728496,0.20536993,0.21238905,0.0011,0.1861
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+[H]C#CC1([H])C([H])([H])C([H])=C([H])C1([H])[H],0.2683816,0.27285809,0.00350561,0.13686004,0.24753549,0.25468902,0.00287358,0.0356132,0.24753549,0.25468902,0.00287358,0.0356132,0.24106455,0.24859816,0.0005,0.0156
+[H]C#CC1([H])OC([H])=NC1([H])[H],0.24718911,0.25363762,0.01043733,0.00762363,0.23031434,0.23819374,0.00723985,0.00503885,0.23031434,0.23819374,0.00723985,0.00503885,0.22717698,0.2399143,0.0023,0.0055
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+[H]C#CC1([H])N=C([H])OC1([H])[H],0.24905463,0.25784617,0.00556988,0.11518034,0.23841969,0.24202034,0.0074639,0.00033695,0.23841969,0.24202034,0.0074639,0.00033695,0.23688248,0.24068603,0.0009,0.0047
+[H]C#CC1([H])OC([H])([H])C([H])=C1[H],0.23857182,0.25798396,0.04861847,0.00738042,0.22313318,0.23512042,0.04112315,0.00909688,0.22313318,0.23512042,0.04112315,0.00909688,0.23153545,0.23952843,0.0005,0.0932
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+[H]C#CC1([H])C([H])([H])OC([H])([H])C1([H])[H],0.26624886,0.2707853,0.00313386,0.00446738,0.24764439,0.25743158,8.313e-05,0.00636862,0.24764439,0.25743158,8.313e-05,0.00636862,0.24109762,0.24990276,0.0001,0.0025
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+[H]C#CC1([H])OC([H])([H])C([H])([H])O1,0.26183247,0.27562942,0.00024918,5.27e-06,0.24213215,0.25254025,4.785e-05,0.00993185,0.24213215,0.25254025,4.785e-05,0.00993185,0.23741167,0.2467607,0.0,0.0001
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+[H]C1=C([H])C([H])([H])C([H])([H])C([H])=C([H])C1([H])[H],0.25190564,0.26636547,0.0165798,0.01316604,0.23124579,0.23958025,0.01927055,0.00326852,0.23124579,0.23958025,0.01927055,0.00326852,0.23612177,0.25453685,0.0194,0.0085
+[H]C1=NC([H])([H])C([H])=C([H])C([H])([H])O1,0.22029365,0.24233246,0.00507348,0.00352508,0.20991334,0.22397882,0.00485127,0.00267377,0.20991334,0.22397882,0.00485127,0.00267377,0.21172021,0.24019359,0.0048,0.0164
+[H]C1=C([H])C([H])([H])C([H])([H])OC([H])([H])C1([H])[H],0.24666217,0.26900122,0.07481586,0.00995069,0.2303625,0.26801054,0.04251797,0.00972333,0.2303625,0.26801054,0.04251797,0.00972333,0.24407432,0.2628275,0.1554,0.0091
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+[H]C1=NC([H])([H])C([H])([H])C([H])([H])C([H])([H])O1,0.21370947,0.2618924,0.00321006,0.12580485,0.20345918,0.26123728,0.00302116,0.13604163,0.20345918,0.26123728,0.00302116,0.13604163,0.20493996,0.25983611,0.0024,0.1414
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+[H]OC([H])([H])C1([H])C([H])([H])N2C([H])([H])C21[H],0.25890036,0.26517757,0.03266522,0.00125356,0.26817633,0.27541429,0.01522067,0.0044056,0.26817633,0.27541429,0.01522067,0.0044056,0.26241591,0.26623416,0.0027,0.0274
+[H]C1=C([H])C([H])([H])C2([H])C([H])([H])C2([H])C1([H])[H],0.27074145,0.27393189,0.14179902,0.00521195,0.25446461,0.27324045,0.11140295,0.00819558,0.25446461,0.27324045,0.11140295,0.00819558,0.2560693,0.26350736,0.1806,0.0032
+[H]C1=NC([H])([H])C2([H])C([H])([H])C2([H])O1,0.23424937,0.25809774,0.00642794,0.0878923,0.22420084,0.25494479,0.00635501,0.06673061,0.22420084,0.25494479,0.00635501,0.06673061,0.22506022,0.25590025,0.0052,0.0752
+[H]C1=C([H])C([H])([H])C2([H])OC2([H])C1([H])[H],0.27618812,0.28115717,0.00897387,0.19698089,0.25701897,0.26499771,2.318e-05,0.16995978,0.25701897,0.26499771,2.318e-05,0.16995978,0.26279443,0.26933948,0.2232,0.0007
+[H]C1=C([H])C2([H])C([H])([H])C2([H])C([H])([H])C1([H])[H],0.24267062,0.26317987,0.15906837,0.02179683,0.23555658,0.25977892,0.15661809,0.00681808,0.23555658,0.25977892,0.15661809,0.00681808,0.23227044,0.25506604,0.1684,0.012
+[H]C1=NC2([H])C([H])([H])C2([H])C([H])([H])O1,0.22046448,0.25128976,0.01693942,0.09055465,0.20996808,0.24844975,0.0130866,0.09830809,0.20996808,0.24844975,0.0130866,0.09830809,0.21295132,0.24688197,0.0147,0.0981
+[H]C1=C([H])C2([H])C([H])([H])C2([H])OC1([H])[H],0.21024812,0.2539933,0.02404011,0.00142839,0.20387084,0.24870428,0.0256455,0.18691949,0.20387084,0.24870428,0.0256455,0.18691949,0.21305054,0.24788155,0.0497,0.1595
+[H]C1=C([H])C2([H])N([H])C2([H])C([H])([H])C1([H])[H],0.23191599,0.25545646,0.01201928,0.05143243,0.21607067,0.25367276,0.01024088,0.21124511,0.21607067,0.25367276,0.01024088,0.21124511,0.22932682,0.25027393,0.0342,0.184
+[H]C1=C([H])C2([H])OC2([H])C([H])([H])C1([H])[H],0.22975585,0.24162547,0.0287372,0.12871701,0.22366007,0.23210869,0.01988781,0.11642849,0.22366007,0.23210869,0.01988781,0.11642849,0.22953261,0.23923443,0.1573,0.0007
+[H]C1([H])C([H])([H])C([H])([H])C2([H])C([H])([H])C2([H])C1([H])[H],0.28763664,0.29630882,0.00371109,0.00378055,0.29098878,0.29830321,0.00288747,0.00332482,0.29098878,0.29830321,0.00288747,0.00332482,0.28395101,0.29230413,0.002,0.0024
+[H]C1([H])OC2([H])C([H])([H])C2([H])C([H])([H])C1([H])[H],0.25035383,0.26017256,0.00252076,0.00958038,0.256397,0.26874294,0.00081519,0.00941961,0.256397,0.26874294,0.00081519,0.00941961,0.25656174,0.26759389,0.0005,0.009
+[H]C1([H])OC([H])([H])C2([H])C([H])([H])C2([H])C1([H])[H],0.27268348,0.29787159,0.0295423,0.00584879,0.28215138,0.30008832,0.01844465,0.0077672,0.28215138,0.30008832,0.01844465,0.0077672,0.2803312,0.29332944,0.0198,0.0082
+[H]C1([H])OC([H])([H])C2([H])N(C1([H])[H])C2([H])[H],0.24500932,0.25725468,0.00958718,0.02185119,0.251758,0.26630715,0.00877412,0.02389533,0.251758,0.26630715,0.00877412,0.02389533,0.25179903,0.26358086,0.0101,0.0201
+[H]C1([H])OC([H])([H])C2([H])C([H])([H])C2([H])O1,0.26381311,0.27416589,0.00198254,0.01129245,0.26675086,0.27998769,0.00034167,0.00923624,0.26675086,0.27998769,0.00034167,0.00923624,0.26761594,0.27968809,0.0004,0.009
+[H]C1([H])OC2([H])C([H])([H])C2([H])OC1([H])[H],0.25278643,0.2691695,0.00536529,0.01288917,0.2587503,0.27815198,0.0066921,0.01236173,0.2587503,0.27815198,0.0066921,0.01236173,0.25745107,0.27538107,0.0048,0.0097
+[H]C1([H])OC([H])([H])C2([H])OC2([H])C1([H])[H],0.2777856,0.29025529,0.00148868,0.03990609,0.28686696,0.2978137,0.00517468,0.0045412,0.28686696,0.2978137,0.00517468,0.0045412,0.28356514,0.30027139,0.0043,0.0078
+[H]C1=C2C([H])([H])C([H])([H])C2([H])C([H])([H])C1([H])[H],0.24418025,0.26486444,0.19861213,0.01820521,0.23498466,0.27214356,0.20581952,0.03968408,0.23498466,0.27214356,0.20581952,0.03968408,0.23236231,0.2601742,0.2121,0.0161
+[H]C1=C2C([H])([H])C([H])([H])C2([H])OC1([H])[H],0.21711566,0.24766942,0.06960971,0.07309994,0.2105596,0.24193869,0.08652236,0.07197525,0.2105596,0.24193869,0.08652236,0.07197525,0.21947432,0.24876721,0.1475,0.0301
+[H]C1([H])N=C2OC([H])([H])C2([H])C1([H])[H],0.22773526,0.2524623,0.00421463,0.08002211,0.22161608,0.25593084,0.00409715,0.08710094,0.22161608,0.25593084,0.00409715,0.08710094,0.2234212,0.25282066,0.0068,0.0861
+[H]C1=C2C([H])([H])OC2([H])C([H])([H])C1([H])[H],0.22213456,0.24025307,0.00324403,0.13976901,0.21866912,0.23620358,0.0276641,0.11398281,0.21866912,0.23620358,0.0276641,0.11398281,0.22648609,0.24190611,0.1331,0.0249
+[H]C1=C([H])C2([H])C([H])([H])C([H])([H])C2([H])C1([H])[H],0.26487106,0.27804462,0.21667991,0.01046959,0.25420484,0.27581628,0.21195467,0.0008048,0.25420484,0.27581628,0.21195467,0.0008048,0.25136171,0.27073228,0.2233,0.0062
+[H]C1=NC2([H])C([H])([H])C([H])([H])C2([H])O1,0.23794192,0.24907192,0.02964692,0.06532627,0.23097286,0.24844753,0.01154984,0.08053958,0.23097286,0.24844753,0.01154984,0.08053958,0.23227411,0.24753978,0.0112,0.0824
+[H]C1=C([H])C2([H])OC([H])([H])C2([H])C1([H])[H],0.22696866,0.26736312,0.01150238,0.13011028,0.21563281,0.25726314,0.00555407,0.15530197,0.21563281,0.25726314,0.00555407,0.15530197,0.2340197,0.25560258,0.0102,0.1926
+[H]C1=C([H])C2([H])C([H])([H])OC2([H])C1([H])[H],0.24797767,0.26886962,0.01467962,0.0111872,0.23158589,0.25926924,0.00914069,0.23012159,0.23158589,0.25926924,0.00914069,0.23012159,0.25358872,0.2587373,0.1898,0.0549
+[H]C1([H])C([H])([H])C2([H])C([H])([H])C([H])([H])C2([H])C1([H])[H],0.30509533,0.30707543,0.01308662,0.00818579,0.30996803,0.31130863,0.00592747,0.00884337,0.30996803,0.31130863,0.00592747,0.00884337,0.30390222,0.30589403,0.0077,0.0088
+[H]C1([H])OC([H])([H])C2([H])C([H])([H])C([H])([H])C12[H],0.27324494,0.30248714,0.03847623,0.01364412,0.28243258,0.30475576,0.03392811,0.00383286,0.28243258,0.30475576,0.03392811,0.00383286,0.28320133,0.30873843,0.0326,0.0065
+[H]C1([H])OC2([H])C([H])([H])C([H])([H])C2([H])C1([H])[H],0.26542258,0.27680514,0.016355,0.00747909,0.27314507,0.2846502,0.01284543,0.00815405,0.27314507,0.2846502,0.01284543,0.00815405,0.27559422,0.28543936,0.0129,0.006
+[H]C1([H])OC2([H])C([H])([H])C([H])([H])C2([H])O1,0.28327666,0.28434978,0.00828576,0.00729856,0.28248228,0.29112485,0.00120586,0.01897141,0.28248228,0.29112485,0.00120586,0.01897141,0.28861818,0.29026455,0.0004,0.0125
+[H]C1([H])OC2([H])C([H])([H])OC2([H])C1([H])[H],0.26968729,0.2796463,0.00096661,0.0208819,0.28465943,0.29088334,0.00358419,0.01192713,0.28465943,0.29088334,0.00358419,0.01192713,0.27718914,0.28808164,0.0005,0.0129
+[H]C1([H])OC([H])([H])C2([H])C([H])([H])OC12[H],0.26464275,0.27681931,0.00126509,0.01191312,0.27845889,0.28624263,0.00331095,0.01169734,0.27845889,0.28624263,0.00331095,0.01169734,0.27249257,0.28514169,0.0004,0.0036
+[H]C1=C([H])C2([H])C([H])(C([H])([H])[H])C2([H])C1([H])[H],0.24104491,0.26325052,0.12908272,0.00104851,0.23296848,0.25433718,0.13271741,0.01512811,0.23296848,0.25433718,0.13271741,0.01512811,0.23062039,0.25832938,0.1327,0.0009
+[H]OC1([H])C2([H])C([H])=C([H])C([H])([H])C12[H],0.2229636,0.24981955,0.06185454,0.03979586,0.20878158,0.23854881,0.04817828,0.05089269,0.20878158,0.23854881,0.04817828,0.05089269,0.22050698,0.24560309,0.0882,0.0238
+[H]OC1([H])C2([H])N=C([H])OC21[H],0.23123148,0.24788235,0.02394679,0.04476294,0.22572394,0.240364,0.01310647,0.05133096,0.22572394,0.240364,0.01310647,0.05133096,0.2298854,0.24133282,0.0134,0.054
+[H]C([H])([H])C1([H])C2([H])OC([H])([H])C([H])([H])C21[H],0.25735867,0.27687884,0.00567682,0.00963391,0.2676563,0.28526753,0.00514915,0.00824271,0.2676563,0.28526753,0.00514915,0.00824271,0.26546243,0.28240019,0.006,0.0068
+[H]C([H])([H])C1([H])C2([H])C([H])([H])OC([H])([H])C12[H],0.26688877,0.29606851,0.02439186,0.00250717,0.27622526,0.30010281,0.01930427,0.00729477,0.27622526,0.30010281,0.01930427,0.00729477,0.27358035,0.29157282,0.0192,0.0048
+[H]OC1([H])C2([H])OC([H])([H])C([H])([H])C12[H],0.25406245,0.27546934,0.00458346,0.02719905,0.2656904,0.28278471,0.00416091,0.01895264,0.2656904,0.28278471,0.00416091,0.01895264,0.25878507,0.27879876,0.0056,0.0029
+[H]OC1([H])C2([H])C([H])([H])OC([H])([H])C12[H],0.25920685,0.27102353,0.00643254,0.01411825,0.260804,0.28156984,0.00413781,0.01751627,0.260804,0.28156984,0.00413781,0.01751627,0.26043879,0.27620793,0.0054,0.0122
+[H]OC1([H])C2([H])OC([H])([H])OC12[H],0.24719272,0.27279942,0.00538279,0.00163754,0.25763753,0.28084264,0.00715819,0.01896778,0.25763753,0.28084264,0.00715819,0.01896778,0.25039888,0.27524877,0.0052,0.0043
+[H]C#CC1([H])C2([H])OC([H])([H])C12[H],0.24841996,0.2551099,0.00180099,0.00315806,0.23053073,0.24521024,0.00040598,0.05133865,0.23053073,0.24521024,0.00040598,0.05133865,0.22715126,0.24132547,0.0002,0.0294
+[H]C1([H])N2C([H])(C#N)C2([H])C1([H])[H],0.24560356,0.25859093,0.02303603,0.07454915,0.22952245,0.24581379,0.02041592,0.04886009,0.22952245,0.24581379,0.02041592,0.04886009,0.23796291,0.25585248,0.0225,0.0553
+[H]C1([H])OC2([H])C([H])(C#N)C12[H],0.25943956,0.26572794,0.00370092,0.01036397,0.24992986,0.26117795,0.00109315,0.07666062,0.24992986,0.26117795,0.00109315,0.07666062,0.25456993,0.26573805,0.0012,0.0058
+[H]C(=O)C1([H])C2([H])C([H])([H])C([H])([H])C12[H],0.15883313,0.2622418,3.82e-06,0.00142379,0.1526384,0.24101082,1.122e-05,0.00497229,0.1526384,0.24101082,1.122e-05,0.00497229,0.15436554,0.25379452,0.0,0.0032
+[H]C(=O)C1([H])N2C([H])([H])C([H])([H])C21[H],0.15228185,0.19319546,0.00046473,0.09759265,0.14857102,0.18248379,0.00042877,0.06839531,0.14857102,0.18248379,0.00042877,0.06839531,0.14885682,0.19644719,0.0002,0.0797
+[H]C(=O)C1([H])C2([H])OC([H])([H])C21[H],0.15734952,0.23210436,0.0003446,0.0657982,0.15120311,0.21452376,0.00040409,0.05373474,0.15120311,0.21452376,0.00040409,0.05373474,0.15298744,0.22987438,0.0002,0.0705
+[H]C(=O)N1C2([H])C([H])([H])C([H])([H])C12[H],0.19258754,0.23124668,0.01765871,0.22842951,0.19018759,0.23956947,0.00739391,0.20043036,0.19018759,0.23956947,0.00739391,0.20043036,0.18934355,0.23613279,0.0083,0.1974
+[H]C([H])([H])C([H])([H])C1([H])C2([H])C([H])([H])C([H])([H])C12[H],0.27917599,0.28915391,0.01148078,0.01389295,0.2853776,0.30021562,0.0051808,0.01646451,0.2853776,0.30021562,0.0051808,0.01646451,0.27807847,0.2898309,0.0044,0.0148
+[H]C([H])([H])OC1([H])C2([H])C([H])([H])C([H])([H])C12[H],0.26556354,0.28484166,0.0085322,0.01899911,0.27498804,0.29431722,0.00731959,0.00757092,0.27498804,0.29431722,0.00731959,0.00757092,0.26955263,0.28735033,0.0073,0.0093
+[H]OC([H])([H])C1([H])C2([H])C([H])([H])C([H])([H])C12[H],0.26231713,0.2843495,0.01187324,0.00956495,0.27330068,0.28818048,0.00445309,0.00219064,0.27330068,0.28818048,0.00445309,0.00219064,0.26293407,0.28191877,0.0083,0.0066
+[H]OC([H])([H])C1([H])N2C([H])([H])C([H])([H])C21[H],0.23896002,0.26206213,0.00657829,0.01389542,0.2534965,0.27428488,0.00433429,0.01194836,0.2534965,0.27428488,0.00433429,0.01194836,0.24745893,0.26510228,0.0056,0.0081
+[H]C([H])([H])C1([H])C2([H])C(=O)C([H])([H])C21[H],0.17057772,0.24895211,0.00026128,0.08345089,0.165108,0.24094562,0.00038263,0.04651385,0.165108,0.24094562,0.00038263,0.04651385,0.16638992,0.24416252,0.0003,0.0641
+[H]C([H])([H])C1([H])N2C(=O)C([H])([H])C21[H],0.18357386,0.23386044,0.00318958,0.01377701,0.17790532,0.22459973,0.00259311,0.00850162,0.17790532,0.22459973,0.00259311,0.00850162,0.18004964,0.23127085,0.002,0.0081
+[H]C1([H])C(=O)C2([H])N1C2([H])C([H])([H])[H],0.16587055,0.21160614,0.00458352,0.06438243,0.16027162,0.20515598,0.00339964,0.0456033,0.16027162,0.20515598,0.00339964,0.0456033,0.1620976,0.21636533,0.0025,0.0584
+[H]N1C(=O)C2([H])C1([H])C2([H])C([H])([H])[H],0.20384081,0.23552161,0.00486856,0.03001481,0.1998662,0.238171,0.00327412,0.01205384,0.1998662,0.238171,0.00327412,0.01205384,0.20072114,0.23818708,0.003,0.0134
+[H]N=C1OC2([H])C1([H])C2([H])C([H])([H])[H],0.24608662,0.25188136,0.01470982,0.04429602,0.23966005,0.25233825,0.00803224,0.02202818,0.23966005,0.25233825,0.00803224,0.02202818,0.24262272,0.25529389,0.0073,0.0285
+[H]C([H])([H])C1([H])C2([H])OC(=O)C21[H],0.22235838,0.24435529,0.00124904,0.00870775,0.21498803,0.24358712,0.00183193,0.00146859,0.21498803,0.24358712,0.00183193,0.00146859,0.2164719,0.24745526,0.0013,0.0008
+[H]OC1([H])C2([H])C(=O)C([H])([H])C12[H],0.1721656,0.24949762,0.00045534,0.09593269,0.16667607,0.23600805,0.00067457,0.06319785,0.16667607,0.23600805,0.00067457,0.06319785,0.16776067,0.24489015,0.0005,0.0797
+[H]OC1([H])C2([H])C(=O)N([H])C12[H],0.2046442,0.23488181,0.00500727,0.02616045,0.20085923,0.23395847,0.00366901,0.01359043,0.20085923,0.23395847,0.00366901,0.01359043,0.20112538,0.23614014,0.0032,0.0137
+[H]N=C1OC2([H])C([H])(O[H])C12[H],0.24652617,0.24794146,0.00973076,0.10179822,0.23814552,0.24626668,0.0274054,0.07884899,0.23814552,0.24626668,0.0274054,0.07884899,0.24057946,0.25155648,0.019,0.0911
+[H]OC1([H])C2([H])OC(=O)C12[H],0.22232685,0.24756735,0.00472988,0.03528548,0.21555316,0.24202876,0.00653178,0.06099277,0.21555316,0.24202876,0.00653178,0.06099277,0.21647558,0.25050178,0.004,0.0285
+[H]OC1([H])C([H])([H])N2C([H])(C([H])([H])[H])C21[H],0.23821842,0.26406128,0.02894556,0.02048572,0.24691487,0.27677384,0.02159145,0.02192357,0.24691487,0.27677384,0.02159145,0.02192357,0.24408534,0.26617536,0.0228,0.014
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+[H]C1([H])N2C([H])([H])C3([H])OC1([H])C23[H],0.21740373,0.24160805,0.00058579,0.00484894,0.2306201,0.26224958,1.253e-05,0.0026393,0.2306201,0.26224958,1.253e-05,0.0026393,0.23024187,0.25412526,0.0009,0.0034
+[H]C1=C([H])C2([H])C3([H])C([H])([H])C1([H])C23[H],0.2270322,0.24853155,0.0680299,0.00414058,0.2220611,0.24336318,0.06843915,0.00270093,0.2220611,0.24336318,0.06843915,0.00270093,0.21791615,0.2504393,0.0737,0.004
+[H]C1=C([H])C2([H])C3([H])OC1([H])C32[H],0.18703748,0.22234082,0.03620633,0.04841682,0.19104635,0.21882441,0.02972515,0.04599339,0.19104635,0.21882441,0.02972515,0.04599339,0.19665299,0.21709664,0.0374,0.0481
+[H]C1=C2C([H])([H])C3([H])C2([H])C3([H])C1([H])[H],0.17752186,0.20332167,0.06220759,0.00089992,0.16665628,0.19740179,0.0652392,0.00093068,0.16665628,0.19740179,0.0652392,0.00093068,0.16280319,0.2059028,0.07,0.0012
+[H]C1([H])N=C2OC3([H])C2([H])C13[H],0.11981837,0.15488703,0.00844712,0.00649813,0.11819761,0.15742242,0.00781588,0.00409401,0.11819761,0.15742242,0.00781588,0.00409401,0.11892082,0.1632552,0.0086,0.0046
+[H]C1([H])C([H])([H])C2([H])C3([H])C([H])([H])C1([H])C23[H],0.2824446,0.2944199,0.01420868,0.00329861,0.29062944,0.30093635,0.00470456,0.00118129,0.29062944,0.30093635,0.00470456,0.00118129,0.28396204,0.29384761,0.0069,0.0016
+[H]C1([H])OC2([H])C([H])([H])C3([H])C1([H])C23[H],0.27028956,0.27903104,0.0031238,0.01713004,0.27923563,0.29322734,0.00221783,0.02495366,0.27923563,0.29322734,0.00221783,0.02495366,0.27922872,0.28809634,0.0023,0.0156
+[H]C1([H])OC2([H])C3([H])C([H])([H])C1([H])C23[H],0.25594944,0.26975878,0.00618586,0.00662714,0.26833201,0.28702829,0.00510417,0.01038038,0.26833201,0.28702829,0.00510417,0.01038038,0.2668442,0.28005558,0.007,0.0087
+[H]C1([H])OC2([H])C([H])([H])N3C1([H])C32[H],0.26093284,0.26791652,0.00826957,0.01753283,0.27237467,0.27879514,0.01199854,0.01807117,0.27237467,0.27879514,0.01199854,0.01807117,0.26765269,0.27588086,0.0121,0.0121
+[H]C1([H])C([H])([H])C2([H])C3([H])OC1([H])C32[H],0.2487908,0.25655194,0.00160351,0.0057049,0.26227557,0.27651742,0.00028271,0.00988843,0.26227557,0.27651742,0.00028271,0.00988843,0.2572122,0.27148932,0.001,0.0074
+[H]C1([H])OC2([H])C3([H])OC1([H])C23[H],0.23208918,0.24787874,0.00264273,0.00694384,0.24560653,0.26473744,0.00242728,0.00396576,0.24560653,0.26473744,0.00242728,0.00396576,0.24153862,0.26132813,0.0026,0.0043
+[H]C1([H])C2([H])C3([H])N4C3([H])C1([H])C42[H],0.23668603,0.26442611,0.03670545,0.00158714,0.26014713,0.27375907,0.02465615,0.00326331,0.26014713,0.27375907,0.02465615,0.00326331,0.24956099,0.26813778,0.0296,0.0018
+[H]C1([H])C2([H])C3([H])C1([H])C1([H])C2([H])C31[H],0.27032752,0.27881461,0.00043856,0.00043379,0.28830695,0.29773462,0.00162669,0.00029371,0.28830695,0.29773462,0.00162669,0.00029371,0.27900455,0.28287793,0.0003,0.0008
+[H]C1([H])C2([H])N3C1([H])C1([H])C3([H])C21[H],0.24322119,0.24781546,0.00104456,0.00795792,0.26544266,0.27057871,0.00278916,0.00190841,0.26544266,0.27057871,0.00278916,0.00190841,0.25651397,0.2602183,0.0013,0.0001
+[H]C12OC3([H])C1([H])N1C2([H])C13[H],0.24436852,0.24826519,0.03181306,0.00133382,0.26436277,0.2714274,0.01524192,0.00164852,0.26436277,0.2714274,0.01524192,0.00164852,0.25704316,0.26475316,0.0272,0.0008
+[H]C12OC3([H])C1([H])C1([H])C2([H])C31[H],0.27054778,0.27553879,5.941e-05,5.788e-05,0.28294626,0.291521,0.00282115,0.00061925,0.28294626,0.291521,0.00282115,0.00061925,0.27312099,0.28152556,0.0015,0.0001
+[H]C1([H])C2([H])C3([H])C2([H])C2([H])C1([H])C32[H],0.25580933,0.25891075,0.00129898,5e-08,0.26279673,0.27212344,0.00023363,2.2e-07,0.26279673,0.27212344,0.00023363,2.2e-07,0.2585756,0.26078056,0.0004,0.0
+[H]C1([H])N2C3([H])C2([H])C2([H])C1([H])C32[H],0.24945634,0.26472801,8.545e-05,0.00614619,0.26021034,0.27408106,0.00079384,0.00026958,0.26021034,0.27408106,0.00079384,0.00026958,0.25394519,0.27069921,0.0002,0.0016
+[H]C1([H])C2([H])N3C2([H])C2([H])C3([H])C12[H],0.25004857,0.26196425,0.00375253,0.00488621,0.26165196,0.27327255,0.00767022,0.00161841,0.26165196,0.27327255,0.00767022,0.00161841,0.25487495,0.27025821,0.0036,0.0026
+[H]C12OC3([H])C4([H])C1([H])C2([H])C34[H],0.26660743,0.27115607,1e-08,0.0004018,0.27378892,0.2772252,1.564e-05,0.00214825,0.27378892,0.2772252,1.564e-05,0.00214825,0.26792096,0.27059263,0.0,0.0002
+[H]C#Cc1c([H])c([H])nn1[H],0.22099926,0.22559242,0.1911168,0.19708734,0.20712208,0.2117552,0.28683441,0.00041628,0.20712208,0.2117552,0.28683441,0.00041628,0.20386321,0.21240743,0.2868,0.0001
+[H]C#Cc1onc([H])c1[H],0.21766995,0.22400926,0.32755767,0.00273197,0.19931067,0.1998101,0.27796936,0.00091801,0.19931067,0.1998101,0.27796936,0.00091801,0.19668606,0.20498039,0.2807,0.0005
+[H]C#Cc1c([H])nnn1[H],0.20336164,0.2227187,0.00279343,0.26354758,0.18535499,0.20527758,0.00237919,0.22013169,0.18535499,0.20527758,0.00237919,0.22013169,0.19741003,0.20406165,0.0029,0.2557
+[H]C#Cc1onnc1[H],0.20175404,0.20980705,0.00308889,0.2431651,0.17998935,0.19436567,0.00227987,0.2366068,0.17998935,0.19436567,0.00227987,0.2366068,0.18810877,0.19323163,0.0024,0.2565
+[H]C#Cc1c([H])nn([H])c1[H],0.22576473,0.23413172,0.1058013,0.16455232,0.2164268,0.22029709,0.19859938,3.719e-05,0.2164268,0.22029709,0.19859938,3.719e-05,0.21321959,0.2191546,0.1946,0.0
+[H]C#Cc1nnn([H])c1[H],0.22177664,0.22611123,0.00550191,0.04895333,0.20838144,0.21485629,0.00446647,0.00572965,0.20838144,0.21485629,0.00446647,0.00572965,0.21495783,0.21533267,0.0091,0.1831
+[H]C#Cc1nnoc1[H],0.20849274,0.23429541,0.06229809,0.24121188,0.19766782,0.20253504,0.05069021,0.0051023,0.19766782,0.20253504,0.05069021,0.0051023,0.2017244,0.20787991,0.0687,0.0062
+[H]C#Cc1nn([H])c([H])c1[H],0.22433676,0.2393718,0.12924997,0.13980363,0.21727793,0.21805452,0.20706063,0.00021399,0.21727793,0.21805452,0.20706063,0.00021399,0.21445804,0.21878343,0.2074,0.0001
+[H]C#Cc1nc([H])n([H])n1,0.23236094,0.23951076,0.00313157,0.21629302,0.21515955,0.220687,0.00021784,0.00204517,0.21515955,0.220687,0.00021784,0.00204517,0.21603826,0.21756703,0.0,0.1906
+[H]C#Cc1nn([H])nc1[H],0.22107204,0.24294643,0.15654962,0.13741835,0.21380666,0.2141253,0.19379342,0.00011476,0.21380666,0.2141253,0.19379342,0.00011476,0.21273449,0.21706724,0.214,0.0001
+[H]C#Cc1nnn([H])n1,0.22099778,0.23012764,0.00547571,0.05930518,0.20601612,0.21579685,0.00264184,0.00601158,0.20601612,0.21579685,0.00264184,0.00601158,0.21263895,0.21723261,0.0007,0.1714
+[H]C#Cc1noc([H])c1[H],0.22472716,0.2431818,0.13655444,0.07068146,0.20553026,0.21579906,0.00074283,0.15439269,0.20553026,0.21579906,0.00074283,0.15439269,0.20887582,0.21603091,0.0005,0.1517
+[H]C#Cc1noc([H])n1,0.22431488,0.23883204,0.0045974,2.544e-05,0.20367144,0.21215154,0.00060883,0.00312145,0.20367144,0.21215154,0.00060883,0.00312145,0.2072221,0.21687247,0.0003,0.1324
+[H]C#Cc1nnon1,0.21127712,0.21843303,0.00336718,0.05858385,0.19088138,0.19926125,0.00242958,0.06819095,0.19088138,0.19926125,0.00242958,0.06819095,0.19912622,0.20646138,0.0034,0.1076
+[H]c1nn2c(c1[H])C([H])([H])C2([H])[H],0.23924911,0.26524512,0.04443441,0.02478616,0.24884379,0.25725115,0.04584245,0.00665727,0.24884379,0.25725115,0.04584245,0.00665727,0.24565454,0.25436413,0.0653,0.0477
+[H]c1nnn2c1C([H])([H])C2([H])[H],0.22834906,0.2394107,0.00795492,0.05061438,0.2154758,0.24972053,0.00927425,0.06854893,0.2154758,0.24972053,0.00927425,0.06854893,0.21967644,0.24432421,0.0089,0.0899
+[H]c1nc2n(n1)C([H])([H])C2([H])[H],0.25776024,0.27696739,0.01312284,0.03995893,0.2462483,0.26436946,0.003333,0.05171253,0.2462483,0.26436946,0.003333,0.05171253,0.25592965,0.26134283,0.0035,0.0648
+[H]c1nn([H])c(C([H])([H])[H])c1C([H])([H])[H],0.23256332,0.2503358,0.06253563,0.0015466,0.2407183,0.25322945,0.10475135,0.00735914,0.2407183,0.25322945,0.10475135,0.00735914,0.23494579,0.24442344,0.1228,0.0016
+[H]c1noc(C([H])([H])[H])c1C([H])([H])[H],0.22989518,0.24934102,0.11077702,0.00791788,0.23107581,0.2394802,0.14467386,0.00758637,0.23107581,0.2394802,0.14467386,0.00758637,0.22506022,0.24345693,0.1444,0.0064
+[H]n1nnc(C([H])([H])[H])c1C([H])([H])[H],0.221016,0.23052116,0.00922358,0.0910747,0.20910594,0.23684282,0.00995246,0.13205498,0.20910594,0.23684282,0.00995246,0.13205498,0.21364955,0.23073799,0.0095,0.1441
+[H]C([H])([H])c1nnoc1C([H])([H])[H],0.21426907,0.21899946,0.11323724,0.00767691,0.20519485,0.21713325,0.0086644,0.12371654,0.20519485,0.21713325,0.0086644,0.12371654,0.20753814,0.21180474,0.0079,0.1276
+[H]c1nn([H])c(C([H])([H])[H])c1N([H])[H],0.21183624,0.21711838,0.06672828,0.03125313,0.21309176,0.22759417,0.10700086,0.00703063,0.21309176,0.22759417,0.10700086,0.00703063,0.20821065,0.21733184,0.0385,0.0882
+[H]c1noc(C([H])([H])[H])c1N([H])[H],0.20157622,0.21584157,0.09832464,0.00872437,0.19804543,0.2231552,0.10685433,0.00937901,0.19804543,0.2231552,0.10685433,0.00937901,0.19903802,0.20912204,0.1114,0.0092
+[H]N([H])c1nnn([H])c1C([H])([H])[H],0.20668692,0.22663134,0.08820911,0.01836639,0.20373931,0.215406,0.08178806,0.03057629,0.20373931,0.215406,0.08178806,0.03057629,0.20642096,0.21883856,0.1045,0.0229
+[H]c1nn([H])c(N([H])[H])c1C([H])([H])[H],0.2114296,0.23070003,0.01624469,0.10036907,0.21862116,0.23385224,0.02924767,0.11240528,0.21862116,0.23385224,0.02924767,0.11240528,0.20611594,0.22796709,0.0152,0.1307
+[H]c1noc(N([H])[H])c1C([H])([H])[H],0.21454946,0.21753445,0.14276801,0.03632275,0.21696061,0.22568987,0.15451569,0.01560377,0.21696061,0.22568987,0.15451569,0.01560377,0.21010324,0.21330043,0.087,0.0771
+[H]N([H])c1onnc1C([H])([H])[H],0.19646669,0.21499247,0.16003739,0.00200706,0.20186828,0.21797282,0.14587783,0.00698234,0.20186828,0.21797282,0.14587783,0.00698234,0.19648762,0.21083823,0.148,0.0018
+[H]Oc1c([H])nn([H])c1C([H])([H])[H],0.22113889,0.24246867,7.65e-06,0.00112221,0.22153821,0.2310054,0.14956912,3.3e-07,0.22153821,0.2310054,0.14956912,3.3e-07,0.21561564,0.21886796,0.0001,0.1574
+[H]Oc1nnn([H])c1C([H])([H])[H],0.21143878,0.22915453,0.11573619,0.01115641,0.21582439,0.21596644,0.14232004,0.01183504,0.21582439,0.21596644,0.14232004,0.01183504,0.21355033,0.22027546,0.1575,0.0106
+[H]Oc1nnoc1C([H])([H])[H],0.19343151,0.22572947,0.11903094,0.00954047,0.19577594,0.21062767,0.12863277,0.0105957,0.19577594,0.21062767,0.12863277,0.0105957,0.19376449,0.21324531,0.1353,0.0093
+[H]Oc1c(C([H])([H])[H])c([H])nn1[H],0.2158798,0.2365903,0.00102569,0.07669384,0.21787286,0.2440924,0.00140169,0.0840615,0.21787286,0.2440924,0.00140169,0.0840615,0.20833193,0.23700742,0.001,0.1002
+[H]c1c(C([H])([H])[H])nn([H])c1C([H])([H])[H],0.25917264,0.26441582,1.935e-05,0.00084658,0.24601399,0.25508563,0.04430441,0.00601154,0.24601399,0.25508563,0.04430441,0.00601154,0.24405962,0.24992849,0.0864,0.129
+[H]c1c(N([H])[H])nn([H])c1C([H])([H])[H],0.21681945,0.22768401,0.05054667,0.01510974,0.21670278,0.23826786,0.04980999,0.00607932,0.21670278,0.23826786,0.04980999,0.00607932,0.222146,0.22506757,0.0553,0.0189
+[H]c1c(N([H])[H])noc1C([H])([H])[H],0.22340945,0.23888584,0.04607727,0.01128854,0.22115251,0.24810668,0.03524356,0.04391593,0.22115251,0.24810668,0.03524356,0.04391593,0.22950689,0.23691923,0.0456,0.0038
+[H]Oc1nn([H])c(C([H])([H])[H])c1[H],0.22633024,0.24491329,0.06337781,0.0004151,0.23120919,0.25150367,0.06073986,0.00012932,0.23120919,0.25150367,0.06073986,0.00012932,0.23308627,0.2421854,0.0732,0.0003
+[H]c1nnc(C([H])([H])[H])c([H])n1,0.11908129,0.19454624,0.00527393,0.05309706,0.11246293,0.14408478,0.00493522,1.6e-05,0.11246293,0.14408478,0.00493522,1.6e-05,0.12207023,0.1579633,0.0052,0.0
+[H]c1nnc([H])c(C([H])([H])[H])n1,0.12402502,0.1979575,0.00525015,0.06323199,0.11708875,0.14283331,0.00500272,0.00010202,0.11708875,0.14283331,0.00500272,0.00010202,0.12701669,0.15649333,0.0051,0.0001
+[H]c1nnnnc1C([H])([H])[H],0.12134963,0.12933996,0.004776,0.00025975,0.11540087,0.1239674,0.00513201,0.00021567,0.11540087,0.1239674,0.00513201,0.00021567,0.12570107,0.13618565,0.0056,0.0003
+[H]c1c(C([H])([H])[H])c(C([H])([H])[H])nn1[H],0.23349747,0.26861355,0.05359831,0.06478337,0.24340579,0.25597361,0.0694498,0.00574728,0.24340579,0.25597361,0.0694498,0.00574728,0.23872362,0.2561134,0.0895,0.0497
+[H]c1c(C([H])([H])[H])c(N([H])[H])nn1[H],0.21748442,0.22134682,0.07139042,0.01274766,0.22033685,0.23120303,0.08322177,0.01072266,0.22033685,0.23120303,0.08322177,0.01072266,0.2190811,0.2220431,0.0061,0.1013
+[H]c1onc(N([H])[H])c1C([H])([H])[H],0.22434684,0.23511132,0.07187586,0.00875957,0.22401029,0.24478839,0.06076278,0.00731579,0.22401029,0.24478839,0.06076278,0.00731579,0.22939664,0.2341079,0.0894,0.0055
+[H]Oc1noc([H])c1C([H])([H])[H],0.23507044,0.2564728,0.07443939,0.09797497,0.24077522,0.25206176,0.07630475,0.08812606,0.24077522,0.25206176,0.07630475,0.08812606,0.23840022,0.24664677,0.113,0.0629
+[H]n1nc(C([H])([H])[H])nc1C([H])([H])[H],0.23946632,0.251254,0.00564571,0.04636388,0.23134823,0.25589657,0.00545651,0.09501955,0.23134823,0.25589657,0.00545651,0.09501955,0.24051698,0.25412159,0.005,0.1127
+[H]C([H])([H])c1noc(C([H])([H])[H])n1,0.23234876,0.26129258,0.00564402,0.0847384,0.22340985,0.25765654,0.00501029,0.13728155,0.22340985,0.25765654,0.00501029,0.13728155,0.23178167,0.25505869,0.0046,0.1431
+[H]N([H])c1nc(C([H])([H])[H])n([H])n1,0.22363178,0.23842865,0.06829524,0.00517963,0.22063732,0.23936804,0.06614747,0.00549777,0.22063732,0.23936804,0.06614747,0.00549777,0.22898505,0.23507808,0.0827,0.0024
+[H]N([H])c1noc(C([H])([H])[H])n1,0.2219623,0.23913856,0.05232073,0.00590827,0.21750345,0.23131603,0.03908754,0.00656436,0.21750345,0.23131603,0.03908754,0.00656436,0.22765105,0.23914256,0.0549,0.004
+[H]Oc1nc(C([H])([H])[H])n([H])n1,0.23488869,0.25340121,0.09597891,0.00025925,0.23729274,0.24294169,0.10966905,0.00708716,0.23729274,0.24294169,0.10966905,0.00708716,0.24137324,0.24821597,0.1255,0.0004
+[H]Oc1noc(C([H])([H])[H])n1,0.2346439,0.27566137,0.07790848,0.11042491,0.23342954,0.23491174,0.00761258,0.07497917,0.23342954,0.23491174,0.00761258,0.07497917,0.24051698,0.24216335,0.0941,0.0064
+[H]c1nnc(C([H])([H])[H])nc1[H],0.11645783,0.1934016,0.00502962,0.05895778,0.10982266,0.14420794,0.00479245,4.04e-05,0.10982266,0.14420794,0.00479245,4.04e-05,0.11902739,0.1582132,0.0048,0.0001
+[H]n1nc(C([H])([H])[H])n([H])c1=O,0.23757308,0.23847226,0.00078427,0.12048898,0.23468952,0.25055681,0.122939,0.00177484,0.23468952,0.25055681,0.122939,0.00177484,0.23830835,0.23853252,0.1341,0.0009
+[H]n1nc(C([H])([H])[H])oc1=O,0.2438468,0.25903088,0.16752255,0.00010912,0.23864438,0.25485393,0.15575026,0.00200979,0.23864438,0.25485393,0.15575026,0.00200979,0.24168194,0.25704683,0.1707,0.0002
+[H]c1c(C([H])([H])[H])nn([H])c1N([H])[H],0.21478749,0.23872015,0.01160827,0.08642409,0.22443389,0.24166464,0.03366051,0.11191488,0.22443389,0.24166464,0.03366051,0.11191488,0.21030536,0.23640841,0.0117,0.1537
+[H]N([H])c1nc(C([H])([H])[H])nn1[H],0.22739526,0.25397512,0.01003023,0.12544587,0.23669062,0.24820607,0.02852745,0.00617039,0.23669062,0.24820607,0.02852745,0.00617039,0.22351307,0.24881498,0.009,0.1337
+[H]Oc1nc(C([H])([H])[H])nn1[H],0.25524138,0.26954063,4.409e-05,0.00266878,0.2548234,0.26368639,0.00376543,1.84e-05,0.2548234,0.26368639,0.00376543,1.84e-05,0.25091337,0.26110396,0.0001,0.0037
+[H]c1c(N([H])[H])c(C([H])([H])[H])nn1[H],0.20723827,0.21120275,0.01452173,0.0809165,0.21357775,0.21911318,0.10121402,0.00884567,0.21357775,0.21911318,0.10121402,0.00884567,0.2030731,0.21349153,0.0088,0.107
+[H]n1nc(C([H])([H])[H])c(C([H])([H])[H])n1,0.22977011,0.2478507,0.08320377,0.0,0.23859155,0.24063088,1e-08,0.10621559,0.23859155,0.24063088,1e-08,0.10621559,0.23564402,0.24157169,0.1217,0.0
+[H]N([H])c1nn([H])nc1C([H])([H])[H],0.20902106,0.2261413,0.10129005,0.00962392,0.21205511,0.23657148,0.10710306,0.01196525,0.21205511,0.23657148,0.10710306,0.01196525,0.21313874,0.22250247,0.1268,0.0087
+[H]n1c(C([H])([H])[H])noc1=O,0.25209517,0.25483136,0.08729368,0.00320922,0.24425838,0.24918189,0.0026988,0.08373059,0.24425838,0.24918189,0.0026988,0.08373059,0.25190193,0.2521702,0.0018,0.1005
+[H]C([H])([H])c1noc(=O)o1,0.26676076,0.27125911,0.11632742,0.00326097,0.25802585,0.26170414,0.00369708,0.11014698,0.25802585,0.26170414,0.00369708,0.11014698,0.26129873,0.26646201,0.0005,0.1335
+[H]c1c(C([H])([H])[H])noc1N([H])[H],0.22352373,0.22910095,0.12174716,0.10394045,0.22633785,0.23711481,0.1786111,0.01499928,0.22633785,0.23711481,0.1786111,0.01499928,0.21917665,0.2263391,0.081,0.1275
+[H]N([H])c1nc(C([H])([H])[H])no1,0.24365608,0.25043289,0.18369958,0.04994325,0.24249557,0.24598346,0.00720949,0.17075069,0.24249557,0.24598346,0.00720949,0.17075069,0.24177381,0.24821597,0.1314,0.0581
+[H]c1onc(C([H])([H])[H])c1N([H])[H],0.20831824,0.21658009,0.08963088,0.00554348,0.20589205,0.2274506,0.08589955,0.00729014,0.20589205,0.2274506,0.08589955,0.00729014,0.20670026,0.21174226,0.0945,0.0067
+[H]C([H])([H])c1nonc1C([H])([H])[H],0.2283322,0.23329028,0.0,0.07284874,0.21833289,0.2447568,0.0,0.08305467,0.21833289,0.2447568,0.0,0.08305467,0.22242529,0.24208986,0.0,0.1003
+[H]N([H])c1nonc1C([H])([H])[H],0.20871944,0.23220645,0.08823624,0.00018544,0.20919526,0.22271267,0.07480684,0.00062639,0.20919526,0.22271267,0.07480684,0.00062639,0.21366793,0.22646772,0.096,0.0008
+[H]c1nn([H])c(C([H])([H])C([H])([H])[H])c1[H],0.23984408,0.25506576,0.05311129,0.09999272,0.24909165,0.25297346,0.14560082,0.00801518,0.24909165,0.25297346,0.14560082,0.00801518,0.24285057,0.25009386,0.1788,0.0146
+[H]c1noc(C([H])([H])C([H])([H])[H])c1[H],0.23820029,0.24869869,0.15566533,0.00692185,0.23823459,0.23903284,0.20158116,0.00809399,0.23823459,0.23903284,0.20158116,0.00809399,0.23158322,0.24421029,0.1954,0.0059
+[H]c1nnn([H])c1C([H])([H])C([H])([H])[H],0.2217706,0.23865103,0.00893569,0.10656238,0.20933153,0.24577761,0.0099903,0.17548785,0.20933153,0.24577761,0.0099903,0.17548785,0.21452051,0.23926383,0.0094,0.1877
+[H]c1nnoc1C([H])([H])C([H])([H])[H],0.21945942,0.2218325,0.00734725,0.14273169,0.205767,0.22488456,0.00860016,0.15945383,0.205767,0.22488456,0.00860016,0.15945383,0.20894931,0.21908845,0.0077,0.1616
+[H]c1c(C([H])([H])C([H])([H])[H])nnn1[H],0.22193733,0.23394072,0.00779751,0.0529442,0.20981705,0.24314195,0.00906667,0.06975512,0.20981705,0.24314195,0.00906667,0.06975512,0.2140244,0.23704785,0.0084,0.0881
+[H]c1noc([H])c1C([H])([H])C([H])([H])[H],0.2333288,0.24849533,0.06778814,0.00679507,0.23731631,0.23801142,0.07495131,0.01129252,0.23731631,0.23801142,0.07495131,0.01129252,0.2304146,0.24192081,0.0869,0.0057
+[H]c1onnc1C([H])([H])C([H])([H])[H],0.21810752,0.21953862,0.0774124,0.00649229,0.2055002,0.22213021,0.00751797,0.07145039,0.2055002,0.22213021,0.00751797,0.07145039,0.20771086,0.2167218,0.0068,0.0805
+[H]c1nc(C([H])([H])C([H])([H])[H])n([H])n1,0.24192891,0.2589463,0.0050364,0.04597023,0.23427064,0.2650678,0.00490484,0.19004735,0.23427064,0.2650678,0.00490484,0.19004735,0.24311149,0.26139428,0.0047,0.1978
+[H]c1noc(C([H])([H])C([H])([H])[H])n1,0.23026824,0.26449483,0.00551698,0.2149763,0.22123613,0.25781753,0.00507699,0.19957257,0.22123613,0.25781753,0.00507699,0.19957257,0.22946279,0.25339395,0.0047,0.1801
+[H]c1c(C([H])([H])C([H])([H])[H])nn([H])c1[H],0.23793167,0.2683408,0.04736442,0.06425828,0.24854063,0.25527727,0.06063479,0.00550822,0.24854063,0.25527727,0.06063479,0.00550822,0.24508125,0.25638167,0.0791,0.0677
+[H]c1nc(C([H])([H])C([H])([H])[H])nn1[H],0.23829951,0.25152071,0.00536172,0.03535846,0.23118001,0.2598127,0.00565982,0.05781924,0.23118001,0.2598127,0.00565982,0.05781924,0.23845535,0.25650662,0.0051,0.0746
+[H]c1nn([H])nc1C([H])([H])C([H])([H])[H],0.23244969,0.24532921,0.07791529,5.185e-05,0.23585078,0.24444034,0.00038907,0.09891408,0.23585078,0.24444034,0.00038907,0.09891408,0.23867584,0.23959825,0.0397,0.0748
+[H]n1nnc(C([H])([H])C([H])([H])[H])n1,0.22203182,0.24117055,0.00837068,0.04322035,0.21107877,0.23647707,0.00995406,6.86e-06,0.21107877,0.23647707,0.00995406,6.86e-06,0.21751191,0.24050229,0.0093,0.0
+[H]c1onc(C([H])([H])C([H])([H])[H])c1[H],0.2432267,0.25049128,0.07861525,0.00524631,0.24090956,0.24851899,0.00519535,0.10522718,0.24090956,0.24851899,0.00519535,0.10522718,0.24154597,0.24690034,0.1163,0.0044
+[H]c1nonc1C([H])([H])C([H])([H])[H],0.22608173,0.2346098,2.305e-05,0.06676511,0.21547019,0.2454077,7.527e-05,0.03829236,0.21547019,0.2454077,7.527e-05,0.03829236,0.21964704,0.24346428,0.0001,0.0834
+[H]C([H])([H])C([H])([H])c1nnon1,0.21375239,0.22732148,0.00581097,0.00032749,0.19903775,0.21723271,0.00667314,0.00120714,0.19903775,0.21723271,0.00667314,0.00120714,0.20255493,0.22256126,0.0062,0.0009
+[H]c1nc([H])n(C([H])([H])C([H])([H])[H])n1,0.23744279,0.25309403,0.004188,0.08136258,0.2302036,0.26132508,0.00418577,0.13794815,0.2302036,0.26132508,0.00418577,0.13794815,0.23845167,0.25631919,0.0041,0.138
+[H]c1nnc([H])n1C([H])([H])C([H])([H])[H],0.22322337,0.26674041,2.78e-06,0.10237988,0.21510249,0.23895264,1.173e-05,0.01680203,0.21510249,0.23895264,1.173e-05,0.01680203,0.22796709,0.24084038,0.0,0.0127
+[H]c1nn(C([H])([H])C([H])([H])[H])nc1[H],0.23359053,0.2434716,0.15099061,9.844e-05,0.23366343,0.24279906,8.643e-05,0.18708437,0.23366343,0.24279906,8.643e-05,0.18708437,0.23700375,0.23729039,0.0001,0.1977
+[H]C([H])([H])C([H])([H])n1nnnn1,0.22751809,0.2306854,7.7e-06,0.00838321,0.21851063,0.22256331,3.542e-05,0.01159559,0.21851063,0.22256331,3.542e-05,0.01159559,0.23108711,0.2316016,0.0,0.0133
+[H]c1c(C([H])([H])[H])nnn1C([H])([H])[H],0.22146719,0.23201481,0.00603447,0.06481417,0.20976985,0.23905447,0.00686881,0.08837549,0.20976985,0.23905447,0.00686881,0.08837549,0.21467118,0.23298705,0.0071,0.0977
+[H]c1nn(C([H])([H])[H])c([H])c1N([H])[H],0.20451141,0.21078103,0.10585277,0.00520738,0.20654605,0.22439705,0.12230839,0.0114751,0.20654605,0.22439705,0.12230839,0.0114751,0.20398448,0.20775129,0.0841,0.043
+[H]c1c(N([H])[H])nnn1C([H])([H])[H],0.2038351,0.2262129,0.0713356,0.00660908,0.20236975,0.21461364,0.07706751,0.01027764,0.20236975,0.21461364,0.07706751,0.01027764,0.20408003,0.21931997,0.0901,0.0089
+[H]Oc1c([H])nn(C([H])([H])[H])c1[H],0.21447057,0.22552258,0.11856642,0.00012145,0.22070111,0.23569102,0.13923724,1.186e-05,0.22070111,0.23569102,0.13923724,1.186e-05,0.21716279,0.22032323,0.1411,0.0007
+[H]Oc1nnn(C([H])([H])[H])c1[H],0.21427935,0.23022461,0.08573753,0.00766518,0.21739843,0.21837758,0.00821711,0.10057732,0.21739843,0.21837758,0.00821711,0.10057732,0.21612646,0.22226359,0.112,0.0077
+[H]c1c(C([H])([H])[H])nn(C([H])([H])[H])c1[H],0.23201541,0.26239859,0.0910334,0.03932776,0.23990984,0.25410072,0.12692802,0.00532249,0.23990984,0.25410072,0.12692802,0.00532249,0.23563667,0.25156016,0.1304,0.0586
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+[H]C([H])([H])c1nnn(C([H])([H])[H])n1,0.22317353,0.23948687,0.00704146,0.08686445,0.21281976,0.23544725,0.00795953,2.9e-07,0.21281976,0.23544725,0.00795953,2.9e-07,0.21987856,0.23956518,0.0081,0.0
+[H]N([H])c1nnn(C([H])([H])[H])n1,0.20765846,0.22714993,0.08191379,0.0077909,0.20514783,0.21670744,0.08790756,0.00926184,0.20514783,0.21670744,0.08790756,0.00926184,0.21041929,0.22307575,0.1076,0.0083
+[H]c1nnn(C([H])([H])[H])c1N([H])[H],0.22149401,0.22474568,0.03440046,0.04924141,0.21467637,0.22812604,0.01839684,0.06440888,0.21467637,0.22812604,0.01839684,0.06440888,0.21597579,0.21811827,0.0202,0.0143
+[H]Oc1c([H])nnn1C([H])([H])[H],0.23075278,0.23126283,0.0084808,0.00186843,0.21715439,0.23705902,0.00991226,0.00052272,0.21715439,0.23705902,0.00991226,0.00052272,0.21953679,0.22260904,0.0093,0.0006
+[H]n1nnn(C([H])([H])[H])c1=O,0.21482701,0.21617099,0.07982402,0.00853786,0.2078294,0.21601688,0.00883469,0.08739301,0.2078294,0.21601688,0.00883469,0.08739301,0.21655642,0.21931997,0.0108,0.0987
+[H]C([H])([H])n1nnoc1=O,0.21777074,0.21811056,0.00775221,0.09190247,0.20616551,0.21889551,0.0073945,0.0880452,0.20616551,0.21889551,0.0073945,0.0880452,0.21713706,0.22303901,0.0092,0.103
+[H]c1noc(=NC([H])([H])[H])n1[H],0.21332117,0.2226579,0.05287356,3.667e-05,0.20634102,0.22526184,0.0433726,0.00058768,0.20634102,0.22526184,0.0433726,0.00058768,0.2153584,0.22449428,0.0618,0.0
+[H]n1nnn([H])c1=NC([H])([H])[H],0.18591106,0.21958435,0.0336392,0.00307505,0.18124239,0.20456643,0.02963779,0.00378614,0.18124239,0.20456643,0.02963779,0.00378614,0.19129494,0.222146,0.0394,0.0077
+[H]c1noc(=NC([H])([H])[H])o1,0.22603835,0.24578787,0.0356348,0.00092113,0.21364527,0.22827766,0.0243905,0.00059606,0.21364527,0.22827766,0.0243905,0.00059606,0.22619577,0.24730091,0.0362,0.0006
+[H]C([H])([H])N=c1onno1,0.19849381,0.21803483,0.0176429,0.00416788,0.1840485,0.18976859,0.01165297,0.00213513,0.1840485,0.18976859,0.01165297,0.00213513,0.20230136,0.21925015,0.0169,0.0057
+[H]c1nnn([H])c1N([H])C([H])([H])[H],0.21380222,0.22080966,0.07892433,0.07017776,0.2128213,0.22229189,0.04247992,0.12108709,0.2128213,0.22229189,0.04247992,0.12108709,0.21090438,0.21652703,0.0584,0.0116
+[H]c1nn([H])c([H])c1N([H])C([H])([H])[H],0.19958953,0.21191401,0.06810371,0.01550626,0.20301369,0.22437423,0.0844464,0.00727277,0.20301369,0.22437423,0.0844464,0.00727277,0.20024707,0.21126452,0.0605,0.0433
+[H]c1c(N([H])C([H])([H])[H])nnn1[H],0.19518026,0.22715077,0.05349562,0.00985934,0.19609859,0.21470276,0.049922,0.01009826,0.19609859,0.21470276,0.049922,0.01009826,0.20009273,0.21822484,0.0674,0.0089
+[H]c1onnc1N([H])C([H])([H])[H],0.1779964,0.22392736,0.05364666,0.00758505,0.17554342,0.20931839,0.0417109,0.00899838,0.17554342,0.20931839,0.0417109,0.00899838,0.18042449,0.21097788,0.054,0.0077
+[H]c1noc(N([H])C([H])([H])[H])n1,0.22990923,0.23879419,0.26476181,0.00187094,0.23268695,0.24077813,0.22748213,0.00329019,0.23268695,0.24077813,0.22748213,0.00329019,0.23089969,0.23774609,0.2228,0.002
+[H]c1c(N([H])C([H])([H])[H])nn([H])c1[H],0.20729043,0.2268733,0.07040661,0.00637245,0.20848738,0.23621097,0.0712078,0.0005637,0.20848738,0.23621097,0.0712078,0.0005637,0.2125434,0.22569598,0.0892,0.008
+[H]c1nc(N([H])C([H])([H])[H])nn1[H],0.21095253,0.2348863,0.04428362,0.00239255,0.20913958,0.23690864,0.04034199,0.00745382,0.20913958,0.23690864,0.04034199,0.00745382,0.21715544,0.23458564,0.0517,0.004
+[H]c1nn([H])nc1N([H])C([H])([H])[H],0.19771695,0.2312758,0.08470004,0.00320395,0.19984958,0.23826778,0.08234799,0.00021041,0.19984958,0.23826778,0.08234799,0.00021041,0.2030143,0.22899607,0.1067,0.0038
+[H]c1onc(N([H])C([H])([H])[H])c1[H],0.20803972,0.23786529,0.06811933,0.00311903,0.20628989,0.24638028,0.05503329,0.00592667,0.20628989,0.24638028,0.05503329,0.00592667,0.21359443,0.23694128,0.0749,0.0021
+[H]c1nc(N([H])C([H])([H])[H])no1,0.20934839,0.23813004,0.04005599,0.00622029,0.20457233,0.23074243,0.03096973,0.00674841,0.20457233,0.23074243,0.03096973,0.00674841,0.21591331,0.23700007,0.0404,0.0053
+[H]N(c1nnon1)C([H])([H])[H],0.17958766,0.21982914,0.03746481,0.00724282,0.17635629,0.20657085,0.02825646,0.00912539,0.17635629,0.20657085,0.02825646,0.00912539,0.1866535,0.20860387,0.0372,0.0077
+[H]c1nn([H])c(OC([H])([H])[H])c1[H],0.2349165,0.23997454,0.00857952,0.12405926,0.23842983,0.24692941,0.00685296,0.15324209,0.23842983,0.24692941,0.00685296,0.15324209,0.23291355,0.24082935,0.0077,0.1611
+[H]c1noc(OC([H])([H])[H])c1[H],0.22522424,0.25570404,0.19361382,0.01066589,0.22899035,0.25315097,0.18048689,0.00812662,0.22899035,0.25315097,0.18048689,0.00812662,0.22318968,0.25462505,0.175,0.0139
+[H]c1nnoc1OC([H])([H])[H],0.20182599,0.21863305,0.15282553,0.00165635,0.20882587,0.2161678,0.13453604,0.00819842,0.20882587,0.2161678,0.13453604,0.00819842,0.20349939,0.21662625,0.1356,0.0078
+[H]c1nn([H])c([H])c1OC([H])([H])[H],0.21430654,0.23901732,0.09449931,5.635e-05,0.2223864,0.24739361,0.1085072,0.00011201,0.2223864,0.24739361,0.1085072,0.00011201,0.21941552,0.2381687,0.1201,0.0
+[H]c1noc([H])c1OC([H])([H])[H],0.21158553,0.24941475,0.07767393,0.00741306,0.21523329,0.2377413,0.07334112,0.00723009,0.21523329,0.2377413,0.07334112,0.00723009,0.21338863,0.24091755,0.0816,0.0063
+[H]c1onnc1OC([H])([H])[H],0.190872,0.2218589,0.07760539,0.00630899,0.19404125,0.20695681,0.07533042,0.00750476,0.19404125,0.20695681,0.07533042,0.00750476,0.19337863,0.2095814,0.0864,0.0063
+[H]c1noc(OC([H])([H])[H])n1,0.24684948,0.24815202,0.00418467,0.192527,0.23556915,0.24972276,0.00311064,0.17306586,0.23556915,0.24972276,0.00311064,0.17306586,0.24297919,0.24620211,0.0032,0.1578
+[H]c1c(OC([H])([H])[H])nn([H])c1[H],0.224164,0.24330321,0.0692208,0.00197061,0.23121979,0.25492651,0.0710754,0.0015266,0.23121979,0.25492651,0.0710754,0.0015266,0.23163467,0.24484606,0.0835,0.0019
+[H]c1nc(OC([H])([H])[H])nn1[H],0.23106468,0.24419148,0.05543198,0.0066847,0.23544158,0.23596618,0.05508029,0.00686785,0.23544158,0.23596618,0.05508029,0.00686785,0.2381834,0.24307841,0.0677,0.0059
+[H]c1nn([H])nc1OC([H])([H])[H],0.21459778,0.2514373,0.08730765,0.00040694,0.22334152,0.24070978,0.08981338,0.00084248,0.22334152,0.24070978,0.08981338,0.00084248,0.22234444,0.24319969,0.1051,0.001
+[H]n1nnc(OC([H])([H])[H])n1,0.21567239,0.22647559,0.05890115,0.00897894,0.21491162,0.22018799,0.01024431,0.06386025,0.21491162,0.22018799,0.01024431,0.06386025,0.2208708,0.22347632,0.0088,0.0812
+[H]c1onc(OC([H])([H])[H])c1[H],0.23195119,0.26042806,0.0582067,0.11460745,0.23593562,0.24967964,0.04545066,0.0038808,0.23593562,0.24967964,0.04545066,0.0038808,0.24048024,0.24908325,0.0612,0.1163
+[H]c1nc(OC([H])([H])[H])no1,0.23369081,0.23804845,0.04576061,0.00673384,0.2289556,0.2343145,0.006612,0.03639858,0.2289556,0.2343145,0.006612,0.03639858,0.23550805,0.24038101,0.0054,0.0469
+[H]c1nonc1OC([H])([H])[H],0.21337534,0.2789878,0.06917344,0.03858426,0.21978537,0.22109764,0.0565331,0.00070522,0.21978537,0.22109764,0.0565331,0.00070522,0.22232974,0.22479195,0.0684,0.0009
+[H]c1nn([H])c(C#N)c1[H],0.22300807,0.23711658,0.05184137,0.31041053,0.22207756,0.22240937,0.24750297,0.0037058,0.22207756,0.22240937,0.24750297,0.0037058,0.21910315,0.22823904,0.278,0.0625
+[H]c1noc(C#N)c1[H],0.23046932,0.23630342,0.21149212,0.10802578,0.21070834,0.21464404,0.00433273,0.24941251,0.21070834,0.21464404,0.00433273,0.24941251,0.21157689,0.22073115,0.2626,0.0039
+[H]c1nnoc1C#N,0.2027058,0.21923123,0.0034435,0.16807216,0.18388386,0.20804195,0.00342343,0.19433714,0.18388386,0.20804195,0.00342343,0.19433714,0.19245622,0.20616739,0.0039,0.2204
+[H]c1nn([H])c([H])c1C#N,0.23418313,0.24641316,0.03516298,0.17414973,0.23499537,0.24005031,0.14500972,0.04022833,0.23499537,0.24005031,0.14500972,0.04022833,0.23207199,0.24192816,0.1732,0.0011
+[H]c1c(C#N)nnn1[H],0.22376181,0.24157334,0.00516754,0.00796246,0.21163392,0.22102827,0.00572205,0.00752504,0.21163392,0.22102827,0.00572205,0.00752504,0.21719586,0.23529858,0.0098,0.0008
+[H]c1noc([H])c1C#N,0.2352985,0.24972281,0.08058009,0.07148804,0.22937672,0.23134299,0.10633025,0.0032223,0.22937672,0.23134299,0.10633025,0.0032223,0.22639422,0.24046921,0.1123,0.0039
+[H]c1onnc1C#N,0.21853882,0.24872133,0.06570619,0.20999863,0.2062956,0.2148521,0.00569064,0.05715158,0.2062956,0.2148521,0.00569064,0.05715158,0.21026862,0.21471161,0.0061,0.0656
+[H]c1noc(C#N)n1,0.20788586,0.23543641,0.00570409,0.21994988,0.19411582,0.22264313,0.00518974,0.22755703,0.19411582,0.22264313,0.00518974,0.22755703,0.20459084,0.22187405,0.0048,0.2383
+[H]c1c(C#N)nn([H])c1[H],0.22979937,0.25171851,0.06507713,0.13606939,0.23163697,0.23804699,0.08129453,0.00445227,0.23163697,0.23804699,0.08129453,0.00445227,0.23262323,0.23677958,0.1547,0.0621
+[H]c1nc(C#N)nn1[H],0.23266334,0.25798939,0.00269841,0.21860418,0.22003021,0.24387063,0.00192256,0.19670037,0.22003021,0.24387063,0.00192256,0.19670037,0.22976413,0.24004292,0.0023,0.192
+[H]c1nn([H])nc1C#N,0.22980867,0.25839601,0.10615277,0.1461682,0.22794239,0.23205025,0.00032014,0.16190858,0.22794239,0.23205025,0.00032014,0.16190858,0.23112386,0.23307892,0.2023,0.0002
+[H]c1onc(C#N)c1[H],0.2266364,0.25747902,0.09313472,0.06762339,0.22108749,0.2248674,0.00536778,0.07882812,0.22108749,0.2248674,0.00536778,0.07882812,0.22511534,0.2260598,0.0854,0.0044
+[H]c1nc(C#N)no1,0.256035,0.26334106,0.03635442,0.08711297,0.21032266,0.23742719,0.00356281,0.00019477,0.21032266,0.23742719,0.00356281,0.00019477,0.21932732,0.2411748,0.0039,0.1101
+[H]c1nonc1C#N,0.21865971,0.22875281,3.402e-05,0.09896449,0.20602186,0.22374713,0.00014131,0.00431864,0.20602186,0.22374713,0.00014131,0.00431864,0.21138947,0.23043297,0.0002,0.1456
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+[H]N=c1nnoc([H])c1[H],0.14777453,0.19740672,0.05395306,0.11938679,0.14197837,0.14616834,0.0059032,0.02949141,0.14197837,0.14616834,0.0059032,0.02949141,0.14660776,0.15486901,0.0055,0.0391
+[H]N=c1c([H])nn([H])nc1[H],0.156426,0.18809029,0.04313328,0.35751977,0.15630774,0.16081184,0.02924196,0.00323021,0.15630774,0.16081184,0.02924196,0.00323021,0.15821687,0.17200154,0.0316,0.0029
+[H]N=c1nnn([H])nc1[H],0.1384291,0.15112198,0.00643883,0.0322874,0.12705274,0.14917815,0.00546073,0.01432725,0.12705274,0.14917815,0.00546073,0.01432725,0.13579611,0.152789,0.0061,0.02
+[H]N=c1nc([H])onc1[H],0.19432867,0.22276501,0.0315408,0.33364247,0.16855811,0.18655775,6e-08,0.01942182,0.16855811,0.18655775,6e-08,0.01942182,0.17895084,0.19334923,0.0,0.0318
+[H]N=c1c([H])nonc1[H],0.18496887,0.19425747,0.05412191,0.27796261,0.1465412,0.17606051,0.00181081,0.00321168,0.1465412,0.17606051,0.00181081,0.00321168,0.15705192,0.18918553,0.0018,0.0062
+[H]N=c1nnonc1[H],0.13646211,0.15596348,0.00348225,0.0032243,0.12341848,0.14653485,0.00326564,0.00257451,0.12341848,0.14653485,0.00326564,0.00257451,0.13123919,0.15745248,0.0035,0.0029
+[H]N=c1nnn([H])c([H])n1,0.1392039,0.16641496,0.00677237,0.02740892,0.12751505,0.15869405,0.00564391,0.0125578,0.12751505,0.15869405,0.00564391,0.0125578,0.13452091,0.1659526,0.0057,0.0168
+[H]N=c1nnn([H])nn1,0.12524576,0.13159849,0.00527549,0.00179879,0.11415788,0.1222845,0.00401297,0.00064193,0.11415788,0.1222845,0.00401297,0.00064193,0.12374968,0.13137884,0.0045,0.0003
+[H]N=c1nnonn1,0.12837719,0.1414713,0.0035057,0.00592052,0.11588441,0.12890751,0.00141754,0.0049184,0.11588441,0.12890751,0.00141754,0.0049184,0.12509103,0.13828404,0.0009,0.0054
+[H]N=c1c([H])c([H])c([H])nn1[H],0.14510536,0.17262882,0.03702755,0.00061552,0.13966627,0.16238024,0.0341534,0.00024977,0.13966627,0.16238024,0.0341534,0.00024977,0.14527376,0.17989162,0.044,0.0011
+[H]N=c1c([H])c([H])nnn1[H],0.14782741,0.15030583,0.00370015,0.0270928,0.13370694,0.14349229,0.0030645,0.02690023,0.13370694,0.14349229,0.0030645,0.02690023,0.14451305,0.15091845,0.0041,0.0342
+[H]N=c1nc([H])nnn1[H],0.12537154,0.13818054,0.00541284,0.02282327,0.11503481,0.13430893,0.00465749,0.01494781,0.11503481,0.13430893,0.00465749,0.01494781,0.12367618,0.14278215,0.0049,0.0195
+[H]N=c1onc([H])c([H])c1[H],0.15832373,0.16565692,0.04610474,0.0008002,0.14955598,0.15366301,0.04805717,0.00028945,0.14955598,0.15366301,0.04805717,0.00028945,0.1568204,0.17018245,0.0671,0.0009
+[H]N=c1nc([H])c([H])no1,0.13160592,0.14708836,0.00330141,0.02356395,0.12303372,0.14009835,0.00259144,0.02479924,0.12303372,0.14009835,0.00259144,0.02479924,0.13214322,0.14888254,0.0031,0.034
+[H]N=c1onc([H])nc1[H],0.13717812,0.15950543,0.00268784,0.05585992,0.12706167,0.1524119,0.00163264,0.05026914,0.12706167,0.1524119,0.00163264,0.05026914,0.1377475,0.15933038,0.0023,0.0683
+[H]N=c1nc([H])nno1,0.12060744,0.14633967,0.00420022,0.00561546,0.10851052,0.13675989,0.00365892,0.00837721,0.10851052,0.13675989,0.00365892,0.00837721,0.11846513,0.15219366,0.0042,0.0177
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+[H]Oc1nnc(O[H])n1[H],0.2391037,0.25318637,1e-08,1.399e-05,0.24727604,0.25374499,5e-08,0.00043166,0.24727604,0.25374499,5e-08,0.00043166,0.23411893,0.242597,0.0,0.0001
+[H]Oc1nn([H])c(=O)n1[H],0.23401123,0.24715217,9.04e-06,0.00034443,0.24053121,0.25528754,5.252e-05,0.07955655,0.24053121,0.25528754,5.252e-05,0.07955655,0.23097318,0.2437105,0.0,0.0004
+[H]Oc1nn([H])c(=O)o1,0.24451879,0.25911787,1.684e-05,0.00041906,0.25223158,0.25374239,7.284e-05,0.11157596,0.25223158,0.25374239,7.284e-05,0.11157596,0.24050229,0.25320653,0.0001,0.0785
+[H]Oc1noc(=O)o1,0.25456573,0.27590479,3.3e-07,0.0007561,0.252518,0.2645369,0.00012152,0.00025261,0.252518,0.2645369,0.00012152,0.00025261,0.24599631,0.26379768,0.0,0.0002
+[H]OC([H])([H])c1onc([H])c1[H],0.23843598,0.24728487,0.13910791,0.00519083,0.23291102,0.23819575,0.07935762,0.10005355,0.23291102,0.23819575,0.07935762,0.10005355,0.23109446,0.24288732,0.1797,0.0047
+[H]OC([H])([H])c1nnn([H])c1[H],0.22649194,0.2357041,0.00865729,0.05690237,0.21368544,0.24055655,0.00988472,0.05274493,0.21368544,0.24055655,0.00988472,0.05274493,0.21783898,0.23829365,0.009,0.0901
+[H]OC([H])([H])c1nnoc1[H],0.21912625,0.22237265,0.07726504,0.00672822,0.20818072,0.21822876,0.00785267,0.04844756,0.20818072,0.21822876,0.00785267,0.04844756,0.21057731,0.21730244,0.007,0.0805
+[H]OC([H])([H])c1nc([H])nn1[H],0.24624679,0.26072866,0.00587203,0.03437127,0.2379849,0.26579041,0.00589275,0.18238398,0.2379849,0.26579041,0.00589275,0.18238398,0.2466578,0.26307005,0.0054,0.1678
+[H]OC([H])([H])c1nc([H])no1,0.2345282,0.26283086,0.00493718,0.1409431,0.22280703,0.22886921,0.01727876,0.02351342,0.22280703,0.22886921,0.01727876,0.02351342,0.23381758,0.25029598,0.004,0.1284
+[H]OC([H])([H])c1nn([H])c([H])c1[H],0.23775128,0.25978014,0.04947383,0.01212892,0.24518142,0.25599537,0.06346155,0.00698534,0.24518142,0.25599537,0.06346155,0.00698534,0.24400082,0.25235394,0.0843,0.0193
+[H]OC([H])([H])c1nc([H])n([H])n1,0.24185304,0.25265296,0.00600958,0.03568918,0.23508915,0.2372858,0.0056083,0.00403401,0.23508915,0.2372858,0.0056083,0.00403401,0.24222583,0.2560399,0.0058,0.07
+[H]OC([H])([H])c1nn([H])nc1[H],0.23307295,0.24600462,0.07749312,0.00046235,0.2351453,0.24030122,0.01377256,0.05982081,0.2351453,0.24030122,0.01377256,0.05982081,0.23791146,0.24047289,0.064,0.0503
+[H]OC([H])([H])c1noc([H])c1[H],0.24097267,0.25144655,0.08286908,0.00643603,0.24016799,0.24201735,0.02438015,0.0161785,0.24016799,0.24201735,0.02438015,0.0161785,0.23901761,0.2465255,0.1091,0.0056
+[H]OC([H])([H])c1noc([H])n1,0.23344171,0.26282239,0.00602838,0.03593042,0.22218256,0.22546976,9.911e-05,0.0068924,0.22218256,0.22546976,9.911e-05,0.0068924,0.23193969,0.25540414,0.0053,0.0287
+[H]OC([H])([H])c1nonc1[H],0.2261346,0.23550196,0.00096016,0.06495324,0.21467889,0.22523807,0.0012192,0.01392446,0.21467889,0.22523807,0.0012192,0.01392446,0.21945595,0.24142837,0.0004,0.0675
+[H]OC([H])([H])c1nnon1,0.21478803,0.22732852,0.00617916,0.001862,0.19807953,0.20142649,0.00435845,0.00396396,0.19807953,0.20142649,0.00435845,0.00396396,0.20380808,0.22270459,0.0064,0.0014
+[H]ON=c1c([H])c([H])n([H])c([H])c1[H],0.14901833,0.18792736,0.01905349,0.4502485,0.14193723,0.18809865,0.00910507,0.34776906,0.14193723,0.18809865,0.00910507,0.34776906,0.15102503,0.18813817,0.0162,0.4037
+[H]ON=c1c([H])c([H])oc([H])c1[H],0.17050613,0.19710055,0.02731229,0.43550126,0.15931962,0.192724,0.00802638,0.33492419,0.15931962,0.192724,0.00802638,0.33492419,0.1702927,0.19474203,0.0252,0.3856
+[H]ON=c1c([H])nn([H])c([H])c1[H],0.13908118,0.18552094,0.04424664,0.42207837,0.13451318,0.17952905,0.0228697,0.00426344,0.13451318,0.17952905,0.0228697,0.00426344,0.14157678,0.18617576,0.0399,0.3864
+[H]ON=c1c([H])nonc1[H],0.16419355,0.18374042,0.06119894,0.34832561,0.16134498,0.16200822,0.00196697,0.02181229,0.16134498,0.16200822,0.00196697,0.02181229,0.16962754,0.17156423,0.06,0.0022
+[H]ON=C(C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],0.23380408,0.2592618,0.00213333,0.00201154,0.22571098,0.25776928,0.00201626,0.20858156,0.22571098,0.25776928,0.00201626,0.20858156,0.2301941,0.25554378,0.0016,0.0013
+[H]ON=C(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[H],0.16320895,0.22723731,0.00591104,0.00943346,0.15706983,0.21156366,0.00734986,0.00382397,0.15706983,0.21156366,0.00734986,0.00382397,0.16001024,0.22314925,0.0045,0.0053
+[H]ON=C(C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H],0.23367574,0.2539678,0.00347466,0.24846116,0.22487679,0.25455537,0.00322382,0.22822585,0.22487679,0.25455537,0.00322382,0.22822585,0.22963183,0.25417303,0.0028,0.1627
+[H]ON=C(C([H])([H])[H])C([H])([H])C([H])(O[H])C([H])([H])[H],0.23041726,0.25096465,0.00355251,0.23394625,0.22188211,0.25132635,0.00339611,0.20299831,0.22188211,0.25132635,0.00339611,0.20299831,0.22650079,0.25135436,0.0029,0.2181
+[H]ON=C1C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H],0.2250047,0.24573668,0.00397947,0.23390692,0.21624456,0.24534019,0.00379862,0.20439284,0.21624456,0.24534019,0.00379862,0.20439284,0.22170868,0.24817187,0.0032,0.2389
+[H]ON=C1C([H])([H])C(O[H])(C([H])([H])[H])C1([H])[H],0.22712185,0.24672232,0.00392557,0.23547583,0.21796626,0.24430549,0.00360244,0.11694026,0.21796626,0.24430549,0.00360244,0.11694026,0.22352042,0.24898035,0.0032,0.2334
+[H]ON=C(C([H])([H])[H])C([H])([H])C#CC([H])([H])[H],0.23458041,0.25605538,0.00745881,0.27659287,0.22374549,0.23193211,0.01015151,0.00550338,0.22374549,0.23193211,0.01015151,0.00550338,0.22952526,0.23754396,0.0067,0.0017
+[H]C#CC#CC(=NO[H])C([H])([H])[H],0.18575764,0.18880139,2.71e-06,0.2982569,0.15485952,0.16467356,2.596e-05,0.16471956,0.15485952,0.16467356,2.596e-05,0.16471956,0.15690124,0.16438341,0.0,0.1402
+[H]ON=C(C#CC#N)C([H])([H])[H],0.19758366,0.19904127,0.38413476,0.00149386,0.16850699,0.17355993,2.228e-05,0.00013758,0.16850699,0.17355993,2.228e-05,0.00013758,0.17130698,0.1757463,0.0,0.1803
+[H]ON=C(C#CC([H])=O)C([H])([H])[H],0.14242647,0.19309852,0.00013244,0.00073474,0.12942265,0.16329858,7.561e-05,3.256e-05,0.12942265,0.16329858,7.561e-05,3.256e-05,0.13800842,0.16535726,0.0002,0.0
+[H]C#CC([H])([H])C([H])([H])C(=NO[H])C([H])([H])[H],0.23284409,0.25365282,0.00310078,0.28620813,0.22341642,0.24675783,0.00343579,0.00018002,0.22341642,0.24675783,0.00343579,0.00018002,0.22842278,0.24209721,0.0026,0.0
+[H]ON=C(C([H])([H])[H])C([H])([H])C([H])([H])C#N,0.23127452,0.25265621,0.00306134,0.27269193,0.22190431,0.25317141,0.00302375,0.24984109,0.22190431,0.25317141,0.00302375,0.24984109,0.22673966,0.25373572,0.0024,0.267
+[H]ON=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=O,0.1620282,0.23348511,0.00041849,0.00336473,0.15628289,0.21514436,0.00053082,0.01332819,0.15628289,0.21514436,0.00053082,0.01332819,0.15670647,0.22897035,0.0003,0.0027
+[H]N=C([H])OC([H])([H])C(=NO[H])C([H])([H])[H],0.22969392,0.23617447,0.00459317,0.00177809,0.21834539,0.22801824,0.00349451,0.00092658,0.21834539,0.22801824,0.00349451,0.00092658,0.22420396,0.22857713,0.0027,0.0012
+[H]ON=C(C([H])([H])[H])C([H])([H])OC([H])=O,0.21661363,0.22930578,0.00140599,0.00427936,0.21069265,0.21875235,0.00170406,0.00286335,0.21069265,0.21875235,0.00170406,0.00286335,0.20902281,0.22363434,0.0014,0.0025
+[H]ON=C(C#CC([H])([H])O[H])C([H])([H])[H],0.21405885,0.21779055,0.00241856,0.40509986,0.19874237,0.20257008,0.00152227,0.29869113,0.19874237,0.20257008,0.00152227,0.29869113,0.20320172,0.20484074,0.2836,0.0005
+[H]ON=C(C#CC([H])([H])C([H])([H])[H])C([H])([H])[H],0.2134713,0.21704372,0.00167205,0.42396466,0.19366012,0.20256334,5.78e-06,0.00271592,0.19366012,0.20256334,5.78e-06,0.00271592,0.19746883,0.20292242,0.0,0.3096
+[H]ON=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])O[H],0.23505123,0.25566697,0.00309263,0.25582171,0.22600545,0.25629738,0.00293302,0.23776499,0.22600545,0.25629738,0.00293302,0.23776499,0.23062774,0.25565036,0.0024,0.164
+[H]ON=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],0.23487082,0.25518519,0.0031758,0.26417274,0.22576785,0.2557746,0.00310946,0.24882286,0.22576785,0.2557746,0.00310946,0.24882286,0.23055424,0.25499989,0.0025,0.1445
+[H]ON=C(C([H])([H])[H])C([H])([H])OC([H])([H])C([H])([H])[H],0.23253185,0.25484816,0.00378205,0.26076664,0.22233518,0.23703091,0.00321049,0.01575912,0.22233518,0.23703091,0.00321049,0.01575912,0.22744525,0.25416201,0.0024,0.208
+[H]ON=C(C([H])([H])[H])C([H])([H])C([H])([H])OC([H])([H])[H],0.23337984,0.25452509,0.00326563,0.24915241,0.22430692,0.24923782,0.00310545,0.00413618,0.22430692,0.24923782,0.00310545,0.00413618,0.22895932,0.2548823,0.0026,0.2068
+[H]ON=C1C([H])([H])N([H])C1(C([H])([H])[H])C([H])([H])[H],0.21703197,0.23130859,0.00778365,0.01247022,0.20173489,0.22122994,0.00521748,0.00588803,0.20173489,0.22122994,0.00521748,0.00588803,0.21802272,0.22843748,0.0081,0.0127
+[H]C#CC(=NO[H])C([H])([H])C#C[H],0.20947906,0.21661349,0.00199337,0.22125967,0.18967229,0.20446473,0.00059378,0.00133687,0.18967229,0.20446473,0.00059378,0.00133687,0.19637002,0.20498406,0.0004,0.1813
+[H]C#CC(=NO[H])C([H])([H])C#N,0.20906619,0.2157516,0.00216502,0.23225504,0.19119627,0.20426889,0.00095237,0.0009527,0.19119627,0.20426889,0.00095237,0.0009527,0.19606133,0.20399918,0.0005,0.1904
+[H]C#CC(=NO[H])C([H])([H])C([H])=O,0.16007836,0.20763331,0.00326449,0.00728965,0.15284112,0.1882171,0.00473401,0.00119844,0.15284112,0.1882171,0.00473401,0.00119844,0.15498293,0.1922688,0.0024,0.0003
+[H]C#CC(C#CC([H])([H])[H])=NO[H],0.19741151,0.20168852,0.33768385,0.00246278,0.17456317,0.18252398,5.55e-06,0.25257465,0.17456317,0.18252398,5.55e-06,0.25257465,0.18182831,0.18476826,0.0,0.2677
+[H]ON=C(C#CC([H])([H])[H])C([H])([H])O[H],0.21367971,0.21640474,0.00150498,0.39129766,0.18907594,0.2017928,8.711e-05,0.28373778,0.18907594,0.2017928,8.711e-05,0.28373778,0.19240844,0.20098941,0.0,0.279
+[H]ON=C(C#CC([H])([H])[H])C([H])([H])C([H])([H])[H],0.21031588,0.21668254,0.00374887,0.37499294,0.19155352,0.20072537,0.00037469,0.01519893,0.19155352,0.20072537,0.00037469,0.01519893,0.1962708,0.20337444,0.0005,0.2711
+[H]C#CC([H])([H])C(=NO[H])C([H])([H])C([H])([H])[H],0.23035379,0.25176678,0.00342073,0.22645068,0.22057304,0.23988793,0.00388781,0.00545989,0.22057304,0.23988793,0.00388781,0.00545989,0.22586135,0.23937776,0.0029,0.0005
+[H]ON=C(C([H])([H])C#N)C([H])([H])C([H])([H])[H],0.23192109,0.25400102,0.00303393,0.23806436,0.22297909,0.25291185,0.00268349,0.16956227,0.22297909,0.25291185,0.00268349,0.16956227,0.2274526,0.25405911,0.0024,0.2252
+[H]ON=C(C([H])([H])C([H])=O)C([H])([H])C([H])([H])[H],0.15869241,0.22124252,0.0038912,0.00466883,0.15226289,0.20383063,0.00500578,0.0029147,0.15226289,0.20383063,0.00500578,0.0029147,0.15381798,0.2165307,0.0028,0.0028
+[H]C#CC(=NO[H])C([H])([H])C([H])([H])C([H])([H])[H],0.21255884,0.2178308,0.00180692,0.23128855,0.19502024,0.2034853,0.00054178,0.00089515,0.19502024,0.2034853,0.00054178,0.00089515,0.19847576,0.20603142,0.0001,0.1897
+[H]C#CC(=NO[H])C([H])([H])OC([H])([H])[H],0.2093582,0.21754614,0.00217664,0.2459937,0.19260709,0.20212804,0.00125594,0.0541688,0.19260709,0.20212804,0.00125594,0.0541688,0.19910784,0.20604244,0.0007,0.2011
+[H]C#CC(=NO[H])C([H])([H])C([H])([H])O[H],0.21366875,0.21768124,0.00191045,0.23467328,0.19546988,0.20315879,0.00047922,0.00102556,0.19546988,0.20315879,0.00047922,0.00102556,0.19831038,0.20567495,0.0001,0.1927
+[H]ON=C(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])O[H],0.2285291,0.2478141,0.00287779,0.2149675,0.21986267,0.24542723,0.0026934,0.17250039,0.21986267,0.24542723,0.0026934,0.17250039,0.22455308,0.24875986,0.002,0.1984
+[H]ON=C(C([H])([H])OC([H])([H])[H])C([H])([H])C([H])([H])[H],0.22477099,0.24727594,0.00371674,0.11045175,0.21406068,0.2299956,0.00361521,0.00211469,0.21406068,0.2299956,0.00361521,0.00211469,0.22005496,0.24688197,0.0024,0.0092
+[H]ON=C(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H],0.23010173,0.24966905,0.00221878,0.2082012,0.22157337,0.2509001,0.00195345,0.19736954,0.22157337,0.2509001,0.00195345,0.19736954,0.22628765,0.25028496,0.0016,0.1665
+[H]ON=C(C([H])([H])O[H])C([H])([H])C([H])([H])C([H])([H])[H],0.21936011,0.24987105,0.00294776,0.18910946,0.20768641,0.23850939,0.00082817,0.00291395,0.20768641,0.23850939,0.00082817,0.00291395,0.21578469,0.24965654,0.0016,0.1713
+[H]OC([H])([H])C(=N[O-])C([H])([H])[N+]([H])([H])C([H])([H])[H],0.09685622,0.14016923,0.00031638,0.00562685,0.09615513,0.1468686,0.00061559,0.00488802,0.09615513,0.1468686,0.00061559,0.00488802,0.10007209,0.16427683,0.0006,0.0372
+[H]C(=O)C(=N[O-])C(N([H])[H])=[N+]([H])[H],0.06956711,0.12788689,0.00067858,0.00016444,0.0620097,0.11792676,0.00046186,0.00022081,0.0620097,0.11792676,0.00046186,0.00022081,0.06525578,0.13377857,0.0005,0.0002
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+[H]C#CC(=NO[H])C([H])(C([H])([H])[H])C([H])([H])[H],0.20812265,0.22011619,0.00039799,0.33599302,0.19312162,0.20627083,0.00026503,0.00036467,0.19312162,0.20627083,0.00026503,0.00036467,0.20004863,0.20782846,0.0001,0.2361
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+[H]OC([H])(C([H])([H])[H])C(F)(F)F,0.29962793,0.34806133,0.01477545,0.00693842,0.30722643,0.34384925,0.00789439,0.00848449,0.30722643,0.34384925,0.00789439,0.00848449,0.29540945,0.34185692,0.0109,0.0047
+[H]C1([H])C([H])([H])C1([H])C(F)(F)F,0.34399822,0.34560911,0.00493256,0.00163048,0.3427767,0.34397202,0.00400044,0.0020132,0.3427767,0.34397202,0.00400044,0.0020132,0.33363243,0.33531922,0.0029,0.0016
+[H]N1C([H])([H])C1([H])C(F)(F)F,0.29106996,0.31672308,0.01383234,0.02613297,0.29746831,0.31521234,0.00729329,0.06166619,0.29746831,0.31521234,0.00729329,0.06166619,0.28463822,0.31396419,0.0116,0.024
+[H]N=c1oc([H])c([H])c(=O)n1[H],0.18481832,0.20161756,4.46e-06,0.02013377,0.17608046,0.18485111,9.009e-05,0.01102029,0.17608046,0.18485111,9.009e-05,0.01102029,0.18575314,0.19884692,0.0,0.0351
+[H]N=c1oc([H])nc(=O)n1[H],0.18975083,0.21217867,0.00057301,0.00331089,0.17939521,0.19178639,0.00036211,0.00038449,0.17939521,0.19178639,0.00036211,0.00038449,0.1879287,0.20646506,0.001,0.0019
+[H]N=c1c([H])c([H])n([H])c(=O)n1[H],0.19857812,0.21138369,0.21648035,0.00295585,0.19405413,0.19846547,0.15715327,0.00280085,0.19405413,0.19846547,0.15715327,0.00280085,0.19470528,0.21278594,0.2133,0.0028
+[H]N=c1nc([H])n([H])c(=O)n1[H],0.19977398,0.21096053,0.12168615,0.00060327,0.19248856,0.19883671,0.06697389,0.00041613,0.19248856,0.19883671,0.06697389,0.00041613,0.20000085,0.20576315,0.1174,0.0026
+[H]N=c1c([H])c([H])oc(=O)n1[H],0.21381235,0.22252329,0.00382293,0.2457627,0.19921496,0.21385395,0.00346385,0.16298721,0.19921496,0.21385395,0.00346385,0.16298721,0.21172756,0.21549804,0.0032,0.2523
+[H]N=c1nc([H])oc(=O)n1[H],0.21451069,0.21772151,0.00198811,0.00653491,0.19933246,0.20531591,0.00185159,0.06506902,0.19933246,0.20531591,0.00185159,0.06506902,0.20982762,0.21517465,0.0023,0.0052
+[H]N=c1n([H])c([H])c([H])c(=O)n1[H],0.18797166,0.22383533,0.09392327,0.00104236,0.17702438,0.17893051,0.00012747,0.04855265,0.17702438,0.17893051,0.00012747,0.04855265,0.18733336,0.18755018,0.1012,0.0
+[H]N=c1oc(=O)c([H])c([H])n1[H],0.18216161,0.19093152,0.18693203,4.3e-06,0.17705488,0.18178005,0.11914022,5.05e-06,0.17705488,0.18178005,0.11914022,5.05e-06,0.18171439,0.19322428,0.1725,0.0
+[H]N=c1oc(=O)nc([H])n1[H],0.19312635,0.2003918,0.0015382,0.17545766,0.18321281,0.19063745,0.00101416,0.00178656,0.18321281,0.19063745,0.00101416,0.00178656,0.19050483,0.20117316,0.002,0.0003
+[H]N=c1oc(=O)n([H])c([H])c1[H],0.19823303,0.21219826,0.26005026,0.00316912,0.19333749,0.19746739,0.21203945,0.00294159,0.19333749,0.19746739,0.21203945,0.00294159,0.19275021,0.21254707,0.2499,0.0031
+[H]N=c1oc(=O)oc([H])c1[H],0.21612547,0.2231324,0.00420379,0.29077454,0.19978354,0.21392795,0.00372197,0.22460889,0.19978354,0.21392795,0.00372197,0.22460889,0.21321591,0.21421917,0.0036,0.289
+[H]N=c1nc([H])oc(=O)o1,0.2103191,0.21278687,0.00152069,0.00675088,0.1943872,0.20016547,0.00211473,0.00497995,0.1943872,0.20016547,0.00211473,0.00497995,0.20240793,0.21031639,0.0021,0.0048
+[H]c1oc(=O)n([H])c(=O)c1[H],0.18503989,0.22287348,9.87e-06,0.12465185,0.17672411,0.21481785,8.415e-05,0.06933803,0.17672411,0.21481785,8.415e-05,0.06933803,0.18620148,0.21837552,0.0,0.1425
+[H]c1c([H])n([H])c(=O)n([H])c1=O,0.18347442,0.20163063,9.68e-06,0.18855826,0.17705478,0.20080231,9.197e-05,0.14002227,0.17705478,0.20080231,9.197e-05,0.14002227,0.18774128,0.20050064,0.0,0.1797
+[H]N=c1nc([H])oc(C([H])([H])[H])c1[H],0.19390243,0.22336703,0.01098103,0.44957699,0.1820765,0.18936562,0.00337705,0.005203,0.1820765,0.18936562,0.00337705,0.005203,0.1905673,0.19922912,0.0036,0.0066
+[H]c1c(C([H])([H])[H])n([H])c([H])nc1=O,0.16605576,0.19413374,8.336e-05,0.03443234,0.15960364,0.16876511,0.00013071,0.00080695,0.15960364,0.16876511,0.00013071,0.00080695,0.16846626,0.18339383,0.0002,0.0022
+[H]c1nc(=O)c([H])c(C([H])([H])[H])o1,0.21804184,0.22847264,0.03780057,0.31458605,0.15466474,0.1803637,0.00017759,0.00117808,0.15466474,0.1803637,0.00017759,0.00117808,0.16313761,0.19282004,0.0002,0.0027
+[H]c1c([H])n([H])c(C([H])([H])[H])nc1=O,0.16457659,0.16981128,2e-08,0.00099943,0.15872078,0.16919917,0.00012224,0.00087682,0.15872078,0.16919917,0.00012224,0.00087682,0.16799587,0.1840149,0.0001,0.0022
+[H]c1oc(C([H])([H])[H])nc(=O)c1[H],0.22080659,0.22996704,0.02514149,0.27172171,0.15397446,0.18035214,0.00018578,0.00115254,0.15397446,0.18035214,0.00018578,0.00115254,0.16256432,0.19320958,0.0001,0.0024
+[H]c1nc(=O)nc(C([H])([H])[H])o1,0.17076773,0.18038271,6.129e-05,0.00558114,0.16149839,0.17284177,4.496e-05,0.00557718,0.16149839,0.17284177,4.496e-05,0.00557718,0.16932619,0.18177319,0.0001,0.0066
+[H]N=c1nc([H])oc(N([H])[H])c1[H],0.18483313,0.20262147,0.02220298,0.00702503,0.16919082,0.18834731,0.01614616,0.00426411,0.16919082,0.18834731,0.01614616,0.00426411,0.18095,0.20067704,0.0186,0.0073
+[H]c1c([H])n([H])c(N([H])[H])c([H])c1=O,0.15928123,0.17858256,5.933e-05,0.00017464,0.1543053,0.18275196,5.219e-05,0.00013106,0.1543053,0.18275196,5.219e-05,0.00013106,0.16430256,0.19445906,0.0001,0.0263
+[H]c1oc(N([H])[H])c([H])c(=O)c1[H],0.15772793,0.19330783,3.778e-05,6.354e-05,0.15054283,0.1906214,1.667e-05,0.07458307,0.15054283,0.1906214,1.667e-05,0.07458307,0.16031158,0.20145613,0.0,0.1398
+[H]c1c(N([H])[H])n([H])c([H])nc1=O,0.1675279,0.18054993,0.00058389,0.00066033,0.16193191,0.17967671,0.00045774,0.00058761,0.16193191,0.17967671,0.00045774,0.00058761,0.17095786,0.19144561,0.0007,0.0029
+[H]c1nc(=O)c([H])c(N([H])[H])o1,0.16761618,0.19506681,0.00053181,0.00097528,0.15907452,0.18848185,0.00043876,0.04377034,0.15907452,0.18848185,0.00043876,0.04377034,0.16810979,0.19967011,0.0007,0.0025
+[H]c1oc(N([H])[H])nc(=O)c1[H],0.16677777,0.20358984,1.119e-05,0.00072565,0.15845465,0.20042624,2.169e-05,0.00034796,0.15845465,0.20042624,2.169e-05,0.00034796,0.16815021,0.21560462,0.0,0.0015
+[H]c1nc(=O)nc(N([H])[H])n1[H],0.17217369,0.18786679,0.00209531,0.00332961,0.16590519,0.1795984,0.00156474,0.00316545,0.16590519,0.1795984,0.00156474,0.00316545,0.17409993,0.1881492,0.0026,0.0024
+[H]c1nc(=O)nc(N([H])[H])o1,0.17543573,0.19650799,0.00093932,0.00441472,0.16578566,0.18453814,0.00067143,0.00358421,0.16578566,0.18453814,0.00067143,0.00358421,0.1745152,0.19265466,0.0013,0.003
+[H]N=c1c([H])c([H])oc(O[H])c1[H],0.18979539,0.21658425,0.07804756,0.237504,0.17712352,0.1800193,0.04244888,0.00250317,0.17712352,0.1800193,0.04244888,0.00250317,0.18706509,0.19293763,0.0649,0.0035
+[H]N=c1nc([H])n([H])c(O[H])c1[H],0.17501717,0.20065656,0.02441785,0.00638517,0.16642113,0.19014308,0.01210662,0.00464341,0.16642113,0.19014308,0.01210662,0.00464341,0.17358544,0.19846473,0.0145,0.0055
+[H]N=c1nc([H])oc(O[H])c1[H],0.18789926,0.22518788,0.03502674,0.34027055,0.17283689,0.18648024,0.02023223,0.00406845,0.17283689,0.18648024,0.02023223,0.00406845,0.1839708,0.19966643,0.0266,0.0073
+[H]Oc1c([H])c(=O)c([H])c([H])n1[H],0.1615289,0.1940521,1.069e-05,0.06104154,0.15676464,0.18609299,2.96e-06,0.00019379,0.15676464,0.18609299,2.96e-06,0.00019379,0.16665819,0.19551009,0.0,0.0455
+[H]Oc1oc([H])nc(=O)c1[H],0.16744629,0.19685599,0.00054179,0.00075776,0.15839427,0.19138623,0.00045837,0.00091796,0.15839427,0.19138623,0.00045837,0.00091796,0.1673748,0.19909315,0.0007,0.0024
+[H]Oc1nc(=O)c([H])c([H])n1[H],0.1693084,0.19564132,1.138e-05,0.00024729,0.16327913,0.19395465,1.835e-05,8.354e-05,0.16327913,0.19395465,1.835e-05,8.354e-05,0.17373244,0.20511636,0.0,0.0776
+[H]Oc1nc(=O)c([H])c([H])o1,0.16860693,0.2055946,1.18e-06,0.00044544,0.16004932,0.20096038,1.663e-05,0.00017731,0.16004932,0.20096038,1.663e-05,0.00017731,0.16935192,0.21743106,0.0,0.0012
+[H]Oc1nc(=O)nc([H])o1,0.17732165,0.19866138,0.00081626,0.004497,0.16741756,0.18698201,0.00056848,0.00384761,0.16741756,0.18698201,0.00056848,0.00384761,0.17596679,0.19399601,0.0011,0.0033
+[H]N=c1oc([H])c([H])c(C([H])([H])[H])c1[H],0.16513995,0.20640498,0.102133,0.00100522,0.15683014,0.19183187,0.08477359,0.00123105,0.15683014,0.19183187,0.08477359,0.00123105,0.16047695,0.21253972,0.1076,0.0012
+[H]N=c1oc([H])nc(C([H])([H])[H])c1[H],0.17746599,0.19678213,0.08917877,0.00055973,0.16621421,0.18493439,0.07573123,0.00020193,0.16621421,0.18493439,0.07573123,0.00020193,0.17208239,0.19444803,0.1029,0.0008
+[H]c1c(C([H])([H])[H])c([H])c(=O)n([H])c1[H],0.16688336,0.17510634,0.10184696,2.923e-05,0.16860958,0.17515033,0.09131659,1.757e-05,0.16860958,0.17515033,0.09131659,1.757e-05,0.16969736,0.1919454,0.1041,0.0001
+[H]c1c(C([H])([H])[H])nc([H])n([H])c1=O,0.18135567,0.18298829,9.869e-05,0.08674815,0.18001232,0.18284956,8.95e-06,0.07844556,0.18001232,0.18284956,8.95e-06,0.07844556,0.18560247,0.19512789,0.0914,0.0006
+[H]N=c1nc(C([H])([H])[H])c([H])c([H])o1,0.16000826,0.16367804,0.06687469,0.00235811,0.15492601,0.15761149,0.05087916,0.00187229,0.15492601,0.15761149,0.05087916,0.00187229,0.1607489,0.16486482,0.068,0.0019
+[H]N=c1nc(C([H])([H])[H])nc([H])o1,0.16114786,0.17619933,0.00332955,0.05231522,0.15367331,0.16774023,0.0026362,0.04136001,0.15367331,0.16774023,0.0026362,0.04136001,0.16190283,0.17658051,0.0027,0.0574
+[H]c1oc(=O)nc(C([H])([H])[H])c1[H],0.15922793,0.17250282,0.00233643,0.10093551,0.15380957,0.17577311,0.00193195,0.08615271,0.15380957,0.17577311,0.00193195,0.08615271,0.16140671,0.17726772,0.0019,0.0981
+[H]c1nc(C([H])([H])[H])nc(=O)o1,0.15810016,0.19274583,0.0030624,0.08073808,0.15119181,0.18184167,0.00251447,5.1e-07,0.15119181,0.18184167,0.00251447,5.1e-07,0.15948105,0.19679999,0.0024,0.0001
+[H]N=c1oc([H])c([H])c(N([H])[H])c1[H],0.16144274,0.21208712,0.08372295,0.04581185,0.1526513,0.19930669,0.05822669,0.00095162,0.1526513,0.19930669,0.05822669,0.00095162,0.15899228,0.21270142,0.0856,0.061
+[H]N=c1oc([H])nc(N([H])[H])c1[H],0.1639228,0.21112183,0.08101058,0.00070405,0.15328816,0.19761775,0.04875441,5.91e-05,0.15328816,0.19761775,0.04875441,5.91e-05,0.16258269,0.21007384,0.0779,0.0018
+[H]c1c(N([H])[H])c([H])c(=O)n([H])c1[H],0.17002209,0.18505016,0.07220878,0.00052696,0.17075569,0.18583537,0.06042949,0.00043049,0.17075569,0.18583537,0.06042949,0.00043049,0.17362586,0.20519721,0.0768,0.0026
+[H]c1c(N([H])[H])nc([H])n([H])c1=O,0.17758323,0.19088146,0.07063904,0.00024402,0.17517611,0.19001667,0.04953209,7.367e-05,0.17517611,0.19001667,0.04953209,7.367e-05,0.18199368,0.20852302,0.0711,0.0012
+[H]c1oc(=O)c([H])c(N([H])[H])c1[H],0.17354948,0.21247008,0.11661883,0.04452436,0.17205812,0.18943904,0.08601451,0.0002751,0.17205812,0.18943904,0.08601451,0.0002751,0.17449682,0.20580725,0.1085,0.0006
+[H]c1nc(N([H])[H])c([H])c(=O)o1,0.17834527,0.20071893,0.13073539,0.00015188,0.17484656,0.1950899,0.07731437,4.773e-05,0.17484656,0.1950899,0.07731437,4.773e-05,0.1809353,0.20982762,0.113,0.0015
+[H]N=c1nc(N([H])[H])nc([H])o1,0.17543257,0.18208765,0.0457618,0.0037759,0.16486974,0.17402534,0.02168288,0.00285525,0.16486974,0.17402534,0.02168288,0.00285525,0.17831875,0.18329461,0.0386,0.0031
+[H]c1c(N([H])[H])nc(=O)n([H])c1[H],0.17609506,0.1842644,0.05727476,0.00160072,0.17883244,0.18043892,0.04102393,0.0023903,0.17883244,0.18043892,0.04102393,0.0023903,0.18282422,0.19286413,0.0683,0.0018
+[H]c1nc(N([H])[H])nc(=O)n1[H],0.17855257,0.19280481,0.00322396,0.02376607,0.17275885,0.19112578,0.00266787,0.01439316,0.17275885,0.19112578,0.00266787,0.01439316,0.18281319,0.20114743,0.003,0.0232
+[H]c1oc(=O)nc(N([H])[H])c1[H],0.1847521,0.18730721,0.06123491,0.00172912,0.18178767,0.18543368,0.00110786,0.04401898,0.18178767,0.18543368,0.00110786,0.04401898,0.19010426,0.1904203,0.0646,0.0014
+[H]N=c1c([H])c(O[H])nc([H])n1[H],0.16149106,0.2144621,0.0370129,0.00057238,0.15399187,0.19528459,0.03175448,0.00010162,0.15399187,0.19528459,0.03175448,0.00010162,0.16299428,0.21234863,0.0433,0.0009
+[H]N=c1oc([H])c([H])c(O[H])c1[H],0.16348382,0.21193711,0.07840575,0.00085503,0.15354349,0.19558875,0.06307162,0.00100828,0.15354349,0.19558875,0.06307162,0.00100828,0.15963907,0.21989694,0.0864,0.0014
+[H]N=c1oc([H])nc(O[H])c1[H],0.16815752,0.22761972,0.06637622,0.18189988,0.15646917,0.19483739,0.05091953,2.091e-05,0.15646917,0.19483739,0.05091953,2.091e-05,0.16561083,0.21300644,0.0738,0.0013
+[H]Oc1c([H])c([H])n([H])c(=O)c1[H],0.1724485,0.18643226,0.08320311,-5.9e-07,0.17343491,0.18613558,0.07483223,0.00010963,0.17343491,0.18613558,0.07483223,0.00010963,0.17507746,0.20475254,0.0898,0.0
+[H]Oc1nc([H])n([H])c(=O)c1[H],0.18041932,0.21770438,0.06807244,0.02758523,0.17824149,0.18707871,0.05967145,3.2e-07,0.17824149,0.18707871,0.05967145,3.2e-07,0.18426479,0.20712655,0.074,0.0002
+[H]Oc1nc([H])oc(=O)c1[H],0.18377681,0.19846653,0.10788308,5.141e-05,0.17938714,0.19158665,0.0842317,6.5e-07,0.17938714,0.19158665,0.0842317,6.5e-07,0.18457716,0.20804896,0.1079,0.0002
+[H]N=c1nc(O[H])c([H])c([H])o1,0.16925559,0.19502361,0.04744662,0.00171217,0.16130231,0.18721588,0.03228187,0.00048052,0.16130231,0.18721588,0.03228187,0.00048052,0.16939234,0.19675589,0.0508,0.0013
+[H]N=c1nc(O[H])nc([H])o1,0.17810526,0.17860691,0.03269355,0.00365935,0.16666796,0.16952733,0.0220373,0.00271325,0.16666796,0.16952733,0.0220373,0.00271325,0.17905741,0.17943593,0.0352,0.003
+[H]Oc1nc(=O)n([H])c([H])c1[H],0.17623402,0.18753603,0.07336533,0.0005466,0.17917846,0.18396838,0.06078543,0.00032061,0.17917846,0.18396838,0.06078543,0.00032061,0.18189446,0.19837653,0.0796,0.0013
+[H]Oc1nc([H])n([H])c(=O)n1,0.17703209,0.19233434,0.00323339,0.04263528,0.17072032,0.19323409,0.00273251,0.03009985,0.17072032,0.19323409,0.00273251,0.03009985,0.18005332,0.19976933,0.0029,0.0412
+[H]Oc1nc(=O)oc([H])c1[H],0.1853506,0.19145186,0.08154136,0.00154209,0.18562098,0.18617237,0.00094626,0.06727023,0.18562098,0.18617237,0.00094626,0.06727023,0.18867104,0.19438556,0.0855,0.0014
+[H]Oc1nc([H])oc(=O)n1,0.18097051,0.20030349,0.00349805,0.0600437,0.17254823,0.1980539,0.00280842,0.00019374,0.17254823,0.1980539,0.00280842,0.00019374,0.18052371,0.20553898,0.0027,0.0592
+[H]c1c([H])c(C([H])([H])[H])c([H])c(C([H])([H])[H])c1[H],0.18830045,0.2318686,0.00083768,0.02154244,0.19807701,0.22316365,0.0011634,0.02105698,0.19807701,0.22316365,0.0011634,0.02105698,0.19535941,0.21846004,0.0019,0.0149
+[H]c1nc([H])c(C([H])([H])[H])c([H])c1C([H])([H])[H],0.18792484,0.24030323,0.0559572,0.02297679,0.17592337,0.19494378,0.00490123,1e-08,0.17592337,0.19494378,0.00490123,1e-08,0.18324684,0.19445906,0.0048,0.0816
+[H]c1nc(C([H])([H])[H])c([H])c(C([H])([H])[H])c1[H],0.1855876,0.19209665,0.00408538,0.03048802,0.18108043,0.19215677,0.00412347,6.13e-06,0.18108043,0.19215677,0.00412347,6.13e-06,0.18992051,0.20010743,0.004,0.0446
+[H]c1nc(C([H])([H])[H])c([H])c(C([H])([H])[H])n1,0.20120678,0.24923402,0.04118426,0.00546937,0.16505924,0.17633617,0.00511179,1e-08,0.16505924,0.17633617,0.00511179,1e-08,0.17509216,0.1853048,0.0051,0.0
+[H]Oc1c([H])c([H])c([H])c(C([H])([H])[H])c1[H],0.18195973,0.22772023,0.03516324,0.0377938,0.19073899,0.22293119,0.04355736,0.0145681,0.19073899,0.22293119,0.04355736,0.0145681,0.18904955,0.21829099,0.0429,0.0102
+[H]c1nc(N([H])[H])nc(C([H])([H])[H])c1[H],0.16763217,0.17295992,0.00518439,0.06879389,0.16573722,0.17791954,0.00506198,0.06128462,0.16573722,0.17791954,0.00506198,0.06128462,0.17403746,0.18120357,0.0047,0.0809
+[H]Oc1nc([H])c([H])c(C([H])([H])[H])c1[H],0.18485609,0.23066728,0.05506865,0.09482277,0.19351082,0.20287372,0.05812839,0.00367495,0.19351082,0.20287372,0.05812839,0.00367495,0.19257014,0.21169816,0.0664,0.0036
+[H]Oc1nc([H])c([H])c(C([H])([H])[H])n1,0.16841711,0.18627012,0.00531682,0.07979704,0.16594784,0.19546138,0.00521976,0.08395449,0.16594784,0.19546138,0.00521976,0.08395449,0.17472834,0.19526754,0.0049,0.0995
+[H]c1nc([H])c(C([H])([H])[H])nc1C([H])([H])[H],0.18204493,0.24787994,0.11768298,0.15700815,0.14689813,0.17715192,0.00531207,0.0,0.14689813,0.17715192,0.00531207,0.0,0.15303889,0.18836969,0.005,0.1566
+[H]c1nc([H])c(C([H])([H])[H])c([H])c1N([H])[H],0.16989913,0.18563818,0.07472566,0.00477729,0.17572652,0.1792347,0.06863867,0.01323984,0.17572652,0.1792347,0.06863867,0.01323984,0.17547068,0.18552162,0.0892,0.0052
+[H]Oc1nc(C([H])([H])[H])c([H])nc1[H],0.17292115,0.23784758,0.12811534,0.18311422,0.15915709,0.18309225,0.00485417,0.13842202,0.15915709,0.18309225,0.00485417,0.13842202,0.16521027,0.17963438,0.0047,0.1541
+[H]c1nc(C([H])([H])[H])nc(C([H])([H])[H])n1,0.17121075,0.17476424,4.7e-07,0.00545397,0.1682142,0.17133203,2.5e-07,0.00617779,0.1682142,0.17133203,2.5e-07,0.00617779,0.17743677,0.18115212,0.0,0.0046
+[H]c1nc(C([H])([H])[H])nc(N([H])[H])c1[H],0.17494432,0.18701214,0.00206386,0.05870665,0.17201355,0.1919847,0.00154437,0.00334123,0.17201355,0.1919847,0.00154437,0.00334123,0.18124032,0.19505807,0.0017,0.0722
+[H]Oc1c([H])c([H])nc(C([H])([H])[H])c1[H],0.19419681,0.23191426,0.0007391,0.03432912,0.19176204,0.19583254,6.187e-05,0.00372911,0.19176204,0.19583254,6.187e-05,0.00372911,0.20146715,0.2028085,0.0012,0.0023
+[H]c1nc(N([H])[H])c([H])c(C([H])([H])[H])n1,0.18242999,0.18944608,0.00223503,0.03683088,0.17918844,0.19254769,0.00137018,0.00322061,0.17918844,0.19254769,0.00137018,0.00322061,0.18864899,0.19821851,0.0012,0.0413
+[H]c1nc(N([H])[H])nc(C([H])([H])[H])n1,0.18059369,0.18495913,0.0019238,0.00490569,0.1765953,0.18116614,0.00192641,0.00451313,0.1765953,0.18116614,0.00192641,0.00451313,0.18523865,0.19024391,0.0011,0.0044
+[H]Oc1nc([H])nc(C([H])([H])[H])n1,0.18086707,0.18391361,0.00049474,0.00648027,0.1771124,0.17954088,0.00059049,0.00609585,0.1771124,0.17954088,0.00059049,0.00609585,0.18537462,0.189395,0.0001,0.0055
+[H]c1c([H])c(N([H])[H])c([H])c(N([H])[H])c1[H],0.17205096,0.20635031,0.03718366,0.06006183,0.17918346,0.20790165,0.041299,0.0266857,0.17918346,0.20790165,0.041299,0.0266857,0.17832978,0.20279013,0.045,0.0376
+[H]c1nc([H])c(N([H])[H])c([H])c1N([H])[H],0.16531485,0.21906396,0.08929216,0.01584556,0.17341575,0.18510648,0.08835243,0.0041706,0.17341575,0.18510648,0.08835243,0.0041706,0.17142458,0.18997931,0.1016,0.0041
+[H]c1nc(N([H])[H])c([H])c(N([H])[H])n1,0.19170728,0.1961932,0.00125977,0.00025133,0.19331301,0.19937887,0.00028942,0.00016573,0.19331301,0.19937887,0.00028942,0.00016573,0.19985753,0.20150023,0.0002,0.0023
+[H]Oc1nc([H])c([H])c(N([H])[H])c1[H],0.18696049,0.21489493,0.01792719,0.05803264,0.195227,0.21144534,0.01733685,0.00300734,0.195227,0.21144534,0.01733685,0.00300734,0.19481185,0.21579204,0.0229,0.0327
+[H]Oc1c([H])c([H])c([H])c(N([H])[H])c1[H],0.17594213,0.21254688,0.04140857,0.10022011,0.18380849,0.21418287,0.04560102,0.06810291,0.18380849,0.21418287,0.04560102,0.06810291,0.18240528,0.20834295,0.0481,0.0593
+[H]Oc1nc(N([H])[H])c([H])c([H])c1[H],0.17245027,0.2162489,0.11578136,0.20766167,0.18092656,0.22053218,0.10993822,0.15577345,0.18092656,0.22053218,0.10993822,0.15577345,0.17946533,0.21505338,0.1235,0.1537
+[H]c1nc([H])c(N([H])[H])nc1N([H])[H],0.15710562,0.1769778,0.15082423,0.00547427,0.16637068,0.17082499,0.12844619,0.01758282,0.16637068,0.17082499,0.12844619,0.01758282,0.16418496,0.17475774,0.1618,0.0058
+[H]Oc1c([H])nc([H])c(N([H])[H])c1[H],0.16909143,0.19243336,0.09049576,0.00403528,0.1778106,0.18367247,0.0868787,0.00736814,0.1778106,0.18367247,0.0868787,0.00736814,0.17550743,0.18886581,0.1014,0.0043
+[H]Oc1nc(N([H])[H])c([H])nc1[H],0.16118462,0.17938585,0.14512477,0.00482848,0.17054598,0.17212871,0.05424071,0.08776662,0.17054598,0.17212871,0.05424071,0.08776662,0.16854343,0.175761,0.1553,0.0052
+[H]Oc1c([H])c([H])nc(N([H])[H])c1[H],0.18226594,0.20719037,0.02906292,0.0018021,0.18842431,0.20269723,0.03320426,0.00193877,0.18842431,0.20269723,0.03320426,0.00193877,0.1891157,0.21035681,0.04,0.0018
+[H]Oc1nc(N([H])[H])nc([H])c1[H],0.18176673,0.19054525,0.08368436,0.00363913,0.18763516,0.18877677,0.00352663,0.07200254,0.18763516,0.18877677,0.00352663,0.07200254,0.18973309,0.19504704,0.0902,0.0031
+[H]Oc1nc([H])nc(N([H])[H])c1[H],0.19586556,0.200326,0.00525311,0.00035525,0.1966585,0.20235085,0.0004374,0.010398,0.1966585,0.20235085,0.0004374,0.010398,0.20323112,0.20509431,0.0009,0.0086
+[H]Oc1nc([H])nc(N([H])[H])n1,0.19597748,0.19852979,0.00615024,0.05574657,0.19147237,0.197997,0.00606987,0.00041795,0.19147237,0.197997,0.00606987,0.00041795,0.20010375,0.20459084,0.0044,0.0016
+[H]Oc1c([H])c([H])c([H])c(O[H])c1[H],0.18115412,0.23601774,0.04100245,8e-08,0.19096405,0.22357061,0.04474916,0.0205903,0.19096405,0.22357061,0.04474916,0.0205903,0.18839909,0.21853354,0.0458,0.0182
+[H]Oc1c([H])nc([H])c(O[H])c1[H],0.17461471,0.22033673,0.08913114,0.0,0.18161713,0.18593257,0.00340985,0.09274083,0.18161713,0.18593257,0.00340985,0.09274083,0.18210761,0.18749873,0.1011,0.0036
+[H]Oc1nc(O[H])c([H])c([H])c1[H],0.17831075,0.22944225,0.10747966,0.15888114,0.1884938,0.22863152,0.10888387,0.00288532,0.1884938,0.22863152,0.10888387,0.00288532,0.18580091,0.22620312,0.1162,0.1142
+[H]c1c([H])c(C([H])([H])[H])n([H])c(=O)c1[H],0.16255009,0.17253503,0.15047786,1.234e-05,0.16470437,0.17215483,0.14429126,4.389e-05,0.16470437,0.17215483,0.14429126,4.389e-05,0.16491627,0.18849464,0.1577,0.0
+[H]c1c(C([H])([H])[H])oc(=O)c([H])c1[H],0.16746246,0.17882885,0.18536448,1.365e-05,0.16695552,0.17378606,0.17917259,2.681e-05,0.16695552,0.17378606,0.17917259,2.681e-05,0.16583868,0.18788828,0.1843,0.0
+[H]N=c1nc([H])c([H])c(C([H])([H])[H])o1,0.15165734,0.16575255,0.10493716,0.0027259,0.14849189,0.16050707,0.08450537,0.00232935,0.14849189,0.16050707,0.08450537,0.00232935,0.15374448,0.16732703,0.1084,0.0023
+[H]c1nc(=O)n([H])c(C([H])([H])[H])c1[H],0.15825359,0.15980494,0.00185005,0.11597236,0.15388572,0.16527379,0.00175769,0.10254367,0.15388572,0.16527379,0.00175769,0.10254367,0.16320375,0.16689706,0.0021,0.1203
+[H]c1nc(=O)oc(C([H])([H])[H])c1[H],0.15622819,0.16613698,0.00245372,0.15091833,0.15116328,0.17060873,0.00216688,0.13991511,0.15116328,0.17060873,0.00216688,0.13991511,0.15834917,0.17057934,0.0021,0.152
+[H]N=c1oc(C([H])([H])[H])c([H])nc1[H],0.15145715,0.15287042,0.15977367,0.00401171,0.14201426,0.14777004,0.00284015,0.14364386,0.14201426,0.14777004,0.00284015,0.14364386,0.14942276,0.15194744,0.1628,0.0036
+[H]c1nc([H])c(=O)oc1C([H])([H])[H],0.14361073,0.15973909,0.00134995,0.18603098,0.13443869,0.16109423,0.00099964,0.18401534,0.13443869,0.16109423,0.00099964,0.18401534,0.1431717,0.15904373,0.0015,0.1881
+[H]c1nc(C([H])([H])[H])n([H])c(=O)c1[H],0.17917683,0.17988134,2.565e-05,0.13006103,0.17723642,0.18065783,3.552e-05,0.1239971,0.17723642,0.18065783,3.552e-05,0.1239971,0.18288669,0.19242314,0.1386,0.0
+[H]c1nc(C([H])([H])[H])oc(=O)c1[H],0.18280408,0.18580982,1.361e-05,0.17292892,0.17474717,0.17938992,0.00016026,3.893e-05,0.17474717,0.17938992,0.00016026,3.893e-05,0.18406267,0.18535257,0.1771,0.0002
+[H]c1nc(C([H])([H])[H])n([H])c(=O)n1,0.15835771,0.17970768,0.00281132,0.08891252,0.15324367,0.17904687,0.00245398,0.00017074,0.15324367,0.17904687,0.00245398,0.00017074,0.16238057,0.18819697,0.0025,0.0866
+[H]c1nc(C([H])([H])[H])oc(=O)n1,0.15829626,0.18726775,0.00308244,0.12684987,0.15176736,0.17598893,0.0025248,9.75e-06,0.15176736,0.17598893,0.0025248,9.75e-06,0.15972727,0.18946115,0.0024,0.0002
+[H]N=c1oc(N([H])[H])c([H])c([H])c1[H],0.15335841,0.20984485,0.2198669,0.03288933,0.15431031,0.20140484,0.19043491,0.00266717,0.15431031,0.20140484,0.19043491,0.00266717,0.15243988,0.20482237,0.2007,0.0161
+[H]c1c([H])c(N([H])[H])n([H])c(=O)c1[H],0.15888711,0.18202713,0.20321753,0.00031796,0.16557613,0.18190798,0.18293747,0.00060999,0.16557613,0.18190798,0.18293747,0.00060999,0.16298693,0.19522344,0.1919,0.0002
+[H]c1c(N([H])[H])oc(=O)c([H])c1[H],0.15339784,0.19213351,0.24211544,2.047e-05,0.16105913,0.1882791,0.22010163,0.00013797,0.16105913,0.1882791,0.22010163,0.00013797,0.15713644,0.19997145,0.2178,0.0
+[H]N=c1nc([H])c([H])c(N([H])[H])o1,0.15132156,0.17870149,0.18882845,0.00167234,0.15679017,0.17422441,0.14302775,0.00129261,0.15679017,0.17422441,0.14302775,0.00129261,0.15697474,0.18036201,0.1684,0.0014
+[H]c1nc(=O)n([H])c(N([H])[H])c1[H],0.16175659,0.17155537,0.17097699,0.00171288,0.16734852,0.17204416,0.00140407,0.13831091,0.16734852,0.17204416,0.00140407,0.13831091,0.17050952,0.17477979,0.1587,0.0018
+[H]c1nc(=O)oc(N([H])[H])c1[H],0.15839308,0.17168714,0.22147026,0.00157684,0.16694953,0.17105716,0.00195758,0.19064268,0.16694953,0.17105716,0.00195758,0.19064268,0.16754752,0.17313342,0.1991,0.0014
+[H]N=c1oc(N([H])[H])c([H])nc1[H],0.14476041,0.17086884,0.22195809,0.00170714,0.14743926,0.15883565,0.19954394,0.00151171,0.14743926,0.15883565,0.19954394,0.00151171,0.14486217,0.16519924,0.206,0.0017
+[H]c1nc([H])c(=O)n([H])c1N([H])[H],0.14973319,0.15357462,0.21174682,0.00187699,0.14794483,0.15807587,0.00118944,0.19551927,0.14794483,0.15807587,0.00118944,0.19551927,0.15412667,0.15612216,0.1948,0.0124
+[H]N=c1oc(N([H])[H])nc([H])c1[H],0.17189232,0.21918191,0.22923039,0.00293106,0.17095351,0.20008618,0.19168184,0.00025367,0.17095351,0.20008618,0.19168184,0.00025367,0.17090274,0.20873617,0.213,0.0
+[H]c1nc(N([H])[H])n([H])c(=O)c1[H],0.17797578,0.18848919,0.20372465,0.00038388,0.18312658,0.18603663,0.17162311,0.0046708,0.18312658,0.18603663,0.17162311,0.0046708,0.18216641,0.19718586,0.1886,0.0002
+[H]N=c1nc([H])nc(N([H])[H])o1,0.17371514,0.18361465,0.19012103,0.00127739,0.17576214,0.17733938,0.13335269,0.00066554,0.17576214,0.17733938,0.13335269,0.00066554,0.17885162,0.18382013,0.166,0.001
+[H]c1nc(N([H])[H])n([H])c(=O)n1,0.17648071,0.18484323,0.00167834,0.16568999,0.1714765,0.19228332,0.0012377,0.00393161,0.1714765,0.19228332,0.0012377,0.00393161,0.17795493,0.19410994,0.0013,0.1431
+[H]c1nc(N([H])[H])oc(=O)n1,0.17716387,0.1816655,0.00128278,0.22746341,0.17091422,0.19201139,0.00092566,0.18665641,0.17091422,0.19201139,0.00092566,0.18665641,0.17681938,0.1909054,0.0009,0.195
+[H]N=c1oc(O[H])c([H])c([H])c1[H],0.15876093,0.21458928,0.18924262,0.00243897,0.15836307,0.20110389,0.16242982,0.0026963,0.15836307,0.20110389,0.16242982,0.0026963,0.15682775,0.21761848,0.1731,0.0024
+[H]Oc1oc(=O)c([H])c([H])c1[H],0.15890938,0.19374786,0.20438561,4.96e-06,0.16560159,0.18916887,0.18628774,0.00013557,0.16560159,0.18916887,0.18628774,0.00013557,0.1618183,0.20075421,0.1839,0.0
+[H]N=c1nc([H])c([H])c(O[H])o1,0.15541978,0.17795223,0.15046819,0.00157307,0.15857007,0.1725229,0.11496662,0.00116988,0.15857007,0.1725229,0.11496662,0.00116988,0.15966847,0.17855027,0.134,0.0013
+[H]Oc1oc(=O)nc([H])c1[H],0.16122488,0.1703241,0.17374788,0.00143056,0.16500737,0.17299033,0.0012158,0.15215767,0.16500737,0.17299033,0.0012158,0.15215767,0.16985906,0.17105708,0.1554,0.0011
+[H]N=c1oc(O[H])c([H])nc1[H],0.15060542,0.17080043,0.18936108,0.00144445,0.15217193,0.15760046,0.16916736,0.00089926,0.15217193,0.15760046,0.16916736,0.00089926,0.1498858,0.16425111,0.1757,0.0014
+[H]Oc1oc(=O)c([H])nc1[H],0.14822798,0.15534244,0.20152497,0.00106942,0.14450089,0.15654178,0.00082703,0.1888485,0.14450089,0.15654178,0.00082703,0.1888485,0.15189231,0.15192539,0.01,0.1793
+[H]Oc1nc([H])c([H])c(=O)o1,0.1826596,0.19383162,0.20260341,3e-07,0.18548587,0.1867169,0.18055369,2.773e-05,0.18548587,0.1867169,0.18055369,2.773e-05,0.18363638,0.19716381,0.1867,0.0
+[H]N=c1nc([H])nc(O[H])n1[H],0.17019157,0.18603667,0.07487502,0.00192115,0.16889097,0.1799591,0.04669051,0.0014647,0.16889097,0.1799591,0.04669051,0.0014647,0.17516933,0.18600671,0.0652,0.0016
+[H]n1c(C([H])([H])[H])c(C([H])([H])[H])oc1=O,0.22077856,0.25443636,0.00059316,0.00011761,0.2313295,0.23300083,0.0024896,0.24354954,0.2313295,0.23300083,0.0024896,0.24354954,0.21774343,0.23496784,0.0007,0.2526
+[H]C([H])([H])c1oc(=O)oc1C([H])([H])[H],0.24743344,0.28186497,0.00042051,0.01051917,0.2492385,0.25673674,0.2903998,0.13351033,0.2492385,0.25673674,0.2903998,0.13351033,0.24317396,0.25129556,0.0001,0.3112
+[H]N([H])c1c(C([H])([H])[H])oc(=O)n1[H],0.20094674,0.23620295,0.00737292,0.02330195,0.2070265,0.23241436,0.00851145,0.24962169,0.2070265,0.23241436,0.00851145,0.24962169,0.19551009,0.23160895,0.0062,0.2069
+[H]N([H])c1oc(=O)n([H])c1C([H])([H])[H],0.22152498,0.24534515,0.00011888,0.00015421,0.23489658,0.23911008,0.21036466,0.00313945,0.23489658,0.23911008,0.21036466,0.00313945,0.2191252,0.23678325,0.0002,0.2198
+[H]Oc1c(C([H])([H])[H])n([H])c(=O)n1[H],0.1966904,0.22237963,0.01013363,0.01640944,0.20374771,0.2277226,0.03211425,0.02202323,0.20374771,0.2277226,0.03211425,0.02202323,0.19121776,0.21843799,0.0128,0.0147
+[H]N([H])c1c(N([H])[H])n([H])c(=O)n1[H],0.18499112,0.21547835,0.00445386,0.01917944,0.19655064,0.21845572,0.00735231,0.05992848,0.19655064,0.21845572,0.00735231,0.05992848,0.18159312,0.21011794,0.0038,0.0186
+[H]N([H])c1oc(=O)n([H])c1N([H])[H],0.20204864,0.2350445,0.00530475,0.00218052,0.21476029,0.23512315,0.01594792,0.08902962,0.21476029,0.23512315,0.01594792,0.08902962,0.19845371,0.22894095,0.005,0.0038
+[H]N([H])c1oc(=O)oc1N([H])[H],0.21348653,0.24773597,0.00266695,0.07843998,0.22588242,0.23568887,0.01685311,0.08533964,0.22588242,0.23568887,0.01685311,0.08533964,0.2085855,0.23960928,0.0028,0.0628
+[H]Oc1c(N([H])[H])n([H])c(=O)n1[H],0.18265828,0.21991072,0.01457963,0.02400645,0.18957188,0.2182126,0.02224252,0.07668312,0.18957188,0.2182126,0.02224252,0.07668312,0.17656948,0.21184516,0.0133,0.0384
+[H]Oc1c(N([H])[H])oc(=O)n1[H],0.20350181,0.24045611,0.00031801,0.00013205,0.21323976,0.24116667,1.919e-05,0.1989906,0.21323976,0.24116667,1.919e-05,0.1989906,0.19838021,0.23740799,0.0003,0.0003
+[H]Oc1oc(=O)n([H])c1N([H])[H],0.20329291,0.23299857,0.00023399,0.00017479,0.21335778,0.23571591,4.063e-05,0.12788947,0.21335778,0.23571591,4.063e-05,0.12788947,0.19849413,0.22658532,0.0002,0.0001
+[H]Oc1oc(=O)oc1N([H])[H],0.22595874,0.25159084,0.00040593,0.00279973,0.23385925,0.24208496,0.00011659,0.10066703,0.23385925,0.24208496,0.00011659,0.10066703,0.22106924,0.24454104,0.0003,0.0013
+[H]c1c(N([H])[H])oc(C([H])([H])[H])c1C([H])([H])[H],0.20322731,0.22259272,0.01560455,0.26455928,0.20896182,0.21826065,0.14400146,0.1219111,0.20896182,0.21826065,0.14400146,0.1219111,0.19656479,0.21194806,0.0224,0.2281
+[H]N([H])c1nc(C([H])([H])[H])c(C([H])([H])[H])o1,0.22243524,0.23255369,0.03480665,0.25039087,0.22253523,0.23688581,0.23583808,0.04856171,0.22253523,0.23688581,0.23583808,0.04856171,0.21667035,0.22370417,0.0765,0.1773
+[H]Oc1nc(C([H])([H])[H])c(C([H])([H])[H])o1,0.23690553,0.25954001,2.092e-05,0.00225,0.23533338,0.24503654,0.24063865,4.2e-07,0.23533338,0.24503654,0.24063865,4.2e-07,0.23050279,0.23211241,0.0001,0.2198
+[H]c1c(N([H])[H])c(C([H])([H])[H])n([H])c1N([H])[H],0.19641709,0.20692691,0.01268672,0.01037,0.20805079,0.21145445,0.07541039,0.06518395,0.20805079,0.21145445,0.07541039,0.06518395,0.19282739,0.20180525,0.0149,0.0128
+[H]c1c(N([H])[H])oc(C([H])([H])[H])c1N([H])[H],0.19352454,0.2010717,0.00999156,0.01953759,0.1992686,0.20227902,0.01134299,0.10254301,0.1992686,0.20227902,0.01134299,0.10254301,0.18813817,0.19462075,0.008,0.028
+[H]Oc1c([H])c(N([H])[H])c(C([H])([H])[H])n1[H],0.18642272,0.19540318,0.00542282,0.00217434,0.19380292,0.19820989,0.006599,0.00198066,0.19380292,0.19820989,0.006599,0.00198066,0.18218478,0.18950157,0.0049,0.0013
+[H]Oc1nc(N([H])[H])c(C([H])([H])[H])o1,0.20728483,0.22184782,0.01087574,0.13624277,0.21163147,0.21707091,0.10116154,0.05138539,0.21163147,0.21707091,0.10116154,0.05138539,0.20072482,0.215329,0.014,0.1452
+[H]Oc1c([H])c(C([H])([H])[H])c(N([H])[H])n1[H],0.19956094,0.21071162,0.00078572,7.158e-05,0.20774344,0.21588291,0.00103572,0.00090421,0.20774344,0.21588291,0.00103572,0.00090421,0.19336025,0.20342589,0.001,0.0001
+[H]Oc1nc(C([H])([H])[H])c(N([H])[H])n1[H],0.21609843,0.23806821,3e-07,0.00016037,0.22543519,0.24111645,0.00100356,7.399e-05,0.22543519,0.24111645,0.00100356,7.399e-05,0.2097725,0.23050279,0.0,0.0001
+[H]c1c(N([H])[H])oc(N([H])[H])c1C([H])([H])[H],0.20381954,0.22085494,0.013654,0.09482012,0.21013992,0.22009919,0.13617081,0.10255206,0.21013992,0.22009919,0.13617081,0.10255206,0.197546,0.21168714,0.0201,0.1293
+[H]N([H])c1nc(C([H])([H])[H])c(N([H])[H])o1,0.2217957,0.23185799,0.01576141,0.20508835,0.22409747,0.2386061,0.21455623,0.01676334,0.22409747,0.2386061,0.21455623,0.01676334,0.2165454,0.22280014,0.0265,0.1696
+[H]Oc1oc(N([H])[H])c(C([H])([H])[H])c1[H],0.21793131,0.23258268,0.0001693,0.00154923,0.22365955,0.22675525,0.19867835,5.497e-05,0.22365955,0.22675525,0.19867835,5.497e-05,0.2111212,0.2204004,0.0002,0.1879
+[H]Oc1nc(C([H])([H])[H])c(N([H])[H])o1,0.23168426,0.24991833,0.00026851,0.00145799,0.23565723,0.24281545,0.20637088,0.00017475,0.23565723,0.24281545,0.20637088,0.00017475,0.22536891,0.2327592,0.0001,0.1931
+[H]Oc1c([H])c(N([H])[H])n([H])c1C([H])([H])[H],0.19748661,0.20452817,0.0025715,0.00054682,0.20848757,0.20944224,0.00461148,0.19273205,0.20848757,0.20944224,0.00461148,0.19273205,0.19451785,0.20011478,0.003,0.0007
+[H]Oc1c(C([H])([H])[H])oc(N([H])[H])c1[H],0.19969508,0.20388151,0.02556223,0.00839384,0.20245003,0.20956278,0.09160617,0.02641147,0.20245003,0.20956278,0.09160617,0.02641147,0.19403276,0.19850148,0.0337,0.003
+[H]Oc1c([H])c(O[H])n([H])c1C([H])([H])[H],0.19238115,0.19990763,0.00032681,0.00136399,0.19705634,0.20844817,0.00012829,0.00203894,0.19705634,0.20844817,0.00012829,0.00203894,0.18741788,0.19600253,0.0004,0.0013
+[H]Oc1nc(N([H])[H])oc1C([H])([H])[H],0.21314257,0.21920046,0.11222068,0.11580098,0.21129279,0.22725549,0.1894816,0.04599379,0.21129279,0.22725549,0.1894816,0.04599379,0.20909999,0.21581776,0.1278,0.0923
+[H]Oc1nc(O[H])n([H])c1C([H])([H])[H],0.2060607,0.22335678,0.00024098,0.00049471,0.2163347,0.2256396,0.00050042,0.00176789,0.2163347,0.2256396,0.00050042,0.00176789,0.20312822,0.21690922,0.0004,0.0004
+[H]Oc1nc(O[H])c(C([H])([H])[H])o1,0.22605187,0.23284515,0.00037281,0.00075809,0.2207334,0.22865765,0.18285291,0.00027601,0.2207334,0.22865765,0.18285291,0.00027601,0.22026443,0.2221754,0.1875,0.0003
+[H]Oc1c(C([H])([H])[H])c([H])c(N([H])[H])n1[H],0.18989282,0.20992323,0.00056208,0.00258917,0.18990462,0.2172519,0.00028503,0.00635179,0.18990462,0.2172519,0.00028503,0.00635179,0.18276542,0.20327889,0.0003,0.0027
+[H]Oc1oc(N([H])[H])c([H])c1C([H])([H])[H],0.21315607,0.23352372,0.00028307,0.00044516,0.21600481,0.22065921,0.1934512,0.0001575,0.21600481,0.22065921,0.1934512,0.0001575,0.20609757,0.21296602,0.0001,0.1814
+[H]c1c(C([H])([H])[H])oc(C([H])([H])[H])c1C([H])([H])[H],0.24366998,0.26325097,0.00178454,0.00223497,0.22259558,0.24696296,0.27495401,0.01887565,0.22259558,0.24696296,0.27495401,0.01887565,0.21805947,0.2357065,0.2537,0.0018
+[H]c1c(C([H])([H])[H])oc(N([H])[H])c1C([H])([H])[H],0.23655118,0.2624611,0.00047596,0.00033211,0.22458005,0.24809257,0.24842824,0.00233537,0.22458005,0.24809257,0.24842824,0.00233537,0.22006599,0.22816186,0.2307,0.0006
+[H]Oc1c(C([H])([H])[H])c([H])c(C([H])([H])[H])n1[H],0.19116348,0.21480066,5.57e-05,0.00021149,0.19177541,0.2195476,5.07e-06,0.00075385,0.19177541,0.2195476,5.07e-06,0.00075385,0.18366945,0.20933886,0.0,0.0002
+[H]c1c(N([H])[H])c(C([H])([H])[H])n([H])c1C([H])([H])[H],0.20004796,0.21037957,0.00965953,0.01893522,0.20931292,0.21313139,0.11580543,0.04680725,0.20931292,0.21313139,0.11580543,0.04680725,0.19643617,0.20619311,0.0131,0.026
+[H]c1c(C([H])([H])[H])oc(C([H])([H])[H])c1N([H])[H],0.2021234,0.21022993,0.01645004,0.11774951,0.20241672,0.20976846,0.15113883,0.00990047,0.20241672,0.20976846,0.15113883,0.00990047,0.19653172,0.20434095,0.01,0.1679
+[H]c1c(C([H])([H])[H])oc(N([H])[H])c1N([H])[H],0.20615756,0.21059412,0.02607093,0.09169973,0.20193373,0.21896225,0.12585768,0.0103547,0.20193373,0.21896225,0.12585768,0.0103547,0.20130913,0.20512738,0.0125,0.1422
+[H]Oc1c(N([H])[H])c([H])c(C([H])([H])[H])n1[H],0.18262429,0.208597,0.00591334,0.00837119,0.19071361,0.2086859,0.01940353,0.1191357,0.19071361,0.2086859,0.01940353,0.1191357,0.17575732,0.20471579,0.0072,0.0028
+[H]Oc1oc(C([H])([H])[H])c([H])c1N([H])[H],0.19785716,0.20926323,0.00545957,0.12345881,0.20019115,0.20674458,0.11720875,0.02667521,0.20019115,0.20674458,0.11720875,0.02667521,0.18966694,0.20445855,0.0096,0.1396
+[H]Oc1c([H])c(C([H])([H])[H])n([H])c1C([H])([H])[H],0.20269346,0.20791415,0.00031438,3.726e-05,0.21236285,0.2125784,0.18525087,0.04625641,0.21236285,0.2125784,0.18525087,0.04625641,0.19953781,0.20408003,0.0003,0.0
+[H]Oc1c(N([H])[H])oc(C([H])([H])[H])c1[H],0.19761161,0.20768357,0.00752925,0.20918393,0.20056436,0.20535377,0.22074181,0.02751237,0.20056436,0.20535377,0.22074181,0.02751237,0.19019613,0.20016255,0.0062,0.2165
+[H]Oc1c([H])c(C([H])([H])[H])n([H])c1O[H],0.18832324,0.2087718,0.00475977,0.00422223,0.19587709,0.21375302,0.01231114,0.00395978,0.19587709,0.21375302,0.01231114,0.00395978,0.18159312,0.204216,0.0046,0.0042
+[H]N([H])c1oc(C([H])([H])[H])nc1C([H])([H])[H],0.2343557,0.24319672,0.19465777,0.00298639,0.22710836,0.22943979,0.21469607,0.00200284,0.22710836,0.22943979,0.21469607,0.00200284,0.22514842,0.23669505,0.2129,0.0002
+[H]Oc1c(C([H])([H])[H])nc(C([H])([H])[H])n1[H],0.19928171,0.22480491,7.2e-07,0.00028182,0.20031261,0.2248166,8.08e-06,0.23107298,0.20031261,0.2248166,8.08e-06,0.23107298,0.19011529,0.21975729,0.0,0.0003
+[H]N([H])c1nc(C([H])([H])[H])oc1N([H])[H],0.21013672,0.21325588,0.18932591,0.03449258,0.2041899,0.22636096,0.22253056,0.0091043,0.2041899,0.22636096,0.22253056,0.0091043,0.2042748,0.20767779,0.1471,0.0785
+[H]Oc1c(N([H])[H])nc(C([H])([H])[H])n1[H],0.20907382,0.22615002,0.000253,7.56e-05,0.22281388,0.223164,0.00016844,0.2380564,0.22281388,0.223164,0.00016844,0.2380564,0.20373091,0.22059885,0.0003,0.0002
+[H]Oc1oc(C([H])([H])[H])nc1N([H])[H],0.20208421,0.20455621,0.1060924,0.02126707,0.19479958,0.21190611,0.11814016,0.01257277,0.19479958,0.21190611,0.11814016,0.01257277,0.19440761,0.20174277,0.0234,0.1126
+[H]Oc1nc(C([H])([H])[H])n([H])c1C([H])([H])[H],0.20718309,0.23032611,0.00013409,7.087e-05,0.21007738,0.21762395,0.23357404,0.00015418,0.21007738,0.21762395,0.23357404,0.00015418,0.20397713,0.21055158,0.0002,0.2441
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+[H]Oc1nc(C([H])([H])[H])n([H])c1N([H])[H],0.21211731,0.22871695,0.00017591,6.168e-05,0.21713341,0.22781711,0.2017451,1.287e-05,0.21713341,0.22781711,0.2017451,1.287e-05,0.20688033,0.2180705,0.0001,0.211
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+[H]Oc1nc([H])c(N([H])[H])c([H])n1,0.15600719,0.16360288,0.06615393,0.00550687,0.15981436,0.16080022,0.06611974,0.00607609,0.15981436,0.16080022,0.06611974,0.00607609,0.16062028,0.16786724,0.072,0.0052
+[H]Oc1c([H])nc(N([H])[H])c([H])c1[H],0.15721582,0.19184438,0.07119257,0.00341,0.16187665,0.18647653,0.07061278,0.00348905,0.16187665,0.18647653,0.07061278,0.00348905,0.16259372,0.19416139,0.0783,0.0035
+[H]Oc1c([H])nc(N([H])[H])nc1[H],0.15505806,0.1612771,0.06570237,0.00517696,0.1588718,0.1595198,0.00565062,0.06064186,0.1588718,0.1595198,0.00565062,0.06064186,0.16125236,0.16594893,0.0718,0.0049
+[H]Oc1c([H])c([H])c(O[H])c([H])c1[H],0.16814299,0.22454677,0.06234471,7.62e-06,0.17606062,0.22189291,0.07158126,0.08062105,0.17606062,0.22189291,0.07158126,0.08062105,0.17453357,0.21648293,0.0695,0.0632
+[H]Oc1nc([H])c(O[H])c([H])c1[H],0.16442586,0.22876403,0.08113017,0.20103497,0.1721495,0.19440454,0.0867631,0.0036674,0.1721495,0.19440454,0.0867631,0.0036674,0.17082556,0.20213966,0.0908,0.0038
+[H]Oc1nc([H])c(O[H])nc1[H],0.15599587,0.2321199,0.100055,0.28147079,0.1641645,0.16909067,0.10158846,0.00495398,0.1641645,0.16909067,0.10158846,0.00495398,0.16243202,0.17512524,0.1121,0.0049
+[H]Oc1nc([H])c(O[H])c([H])n1,0.16254482,0.16482414,0.00537679,0.07871696,0.15950062,0.17269338,0.00521317,0.08146039,0.15950062,0.17269338,0.00521317,0.08146039,0.16701833,0.17191702,0.0051,0.088
+[H]c1nc(C([H])([H])[H])c([H])n([H])c1=O,0.14211564,0.15206169,0.00093248,0.12067865,0.13696582,0.15612699,0.00066795,0.10817319,0.13696582,0.15612699,0.00066795,0.10817319,0.14614472,0.15464116,0.0013,0.1204
+[H]c1nc(=O)n([H])c([H])c1C([H])([H])[H],0.15565825,0.15575785,0.00207249,0.07975782,0.15127312,0.16086842,0.00174136,0.06892036,0.15127312,0.16086842,0.00174136,0.06892036,0.15923483,0.16125604,0.0023,0.0779
+[H]N=c1oc([H])c(C([H])([H])[H])c([H])c1[H],0.1591922,0.20258559,0.11389033,0.00108111,0.1524329,0.18767408,0.09363245,0.00139949,0.1524329,0.18767408,0.09363245,0.00139949,0.15457134,0.2070751,0.1139,0.0012
+[H]N=c1oc([H])c(C([H])([H])[H])nc1[H],0.15344369,0.15998184,0.11891227,0.00165285,0.14851385,0.14876488,0.00211493,0.09768262,0.14851385,0.14876488,0.00211493,0.09768262,0.1500328,0.15570322,0.1143,0.0015
+[H]N=c1nc([H])c(C([H])([H])[H])c([H])o1,0.14839568,0.16323324,0.07414293,0.00294163,0.14499168,0.1577231,0.05786249,0.00238577,0.14499168,0.1577231,0.05786249,0.00238577,0.14944481,0.16322948,0.0727,0.0025
+[H]c1oc(=O)c([H])c([H])c1C([H])([H])[H],0.16554355,0.17656526,0.13738277,2.95e-05,0.16500734,0.17132867,0.12398503,1.322e-05,0.16500734,0.17132867,0.12398503,1.322e-05,0.16394609,0.1849814,0.1306,0.0
+[H]c1oc(=O)c([H])nc1C([H])([H])[H],0.14110969,0.15620342,0.00125024,0.136249,0.13221216,0.1574943,0.00086302,0.12406559,0.13221216,0.1574943,0.00086302,0.12406559,0.14052207,0.15610011,0.0013,0.1303
+[H]c1c(N([H])[H])c([H])n([H])c(=O)c1[H],0.14279738,0.16673444,0.08619984,2.118e-05,0.14300073,0.16564091,0.07757459,4.342e-05,0.14300073,0.16564091,0.07757459,4.342e-05,0.14525906,0.18236485,0.0838,0.0
+[H]c1nc(N([H])[H])c([H])n([H])c1=O,0.12759792,0.14168282,0.09072304,0.00079558,0.12950382,0.13779903,0.07697432,0.00092805,0.12950382,0.13779903,0.07697432,0.00092805,0.13179411,0.14807406,0.0881,0.0012
+[H]c1nc(=O)n([H])c([H])c1N([H])[H],0.13634279,0.15524786,0.07112633,0.00176338,0.13860028,0.15099067,0.06376244,0.00186335,0.13860028,0.15099067,0.06376244,0.00186335,0.14083811,0.15910253,0.0684,0.0025
+[H]N=c1oc([H])c(N([H])[H])nc1[H],0.12706369,0.16581584,0.07600886,0.0016896,0.12240905,0.154639,0.05895264,0.00095629,0.12240905,0.154639,0.05895264,0.00095629,0.12788398,0.16151329,0.0706,0.0016
+[H]N=c1nc([H])c(N([H])[H])c([H])o1,0.1337234,0.16475489,0.06167242,0.00337117,0.12953854,0.15880503,0.05032396,0.00276099,0.12953854,0.15880503,0.05032396,0.00276099,0.1349031,0.16386892,0.058,0.0032
+[H]c1oc(=O)c([H])c([H])c1N([H])[H],0.14611878,0.17425181,0.09188119,5.69e-05,0.14248997,0.16803059,0.07607574,7.072e-05,0.14248997,0.16803059,0.07607574,7.072e-05,0.14625864,0.18231708,0.0857,0.0001
+[H]c1oc(=O)c([H])nc1N([H])[H],0.12585836,0.14322201,0.08656261,0.00131925,0.12453003,0.13506666,0.06693107,0.00153158,0.12453003,0.13506666,0.06693107,0.00153158,0.1291996,0.14359799,0.0787,0.0015
+[H]Oc1c([H])c([H])c(=O)n([H])c1[H],0.14901411,0.16701066,0.097916,1.461e-05,0.15079479,0.16552773,0.09165271,4.534e-05,0.15079479,0.16552773,0.09165271,4.534e-05,0.15184821,0.18232443,0.0987,0.0
+[H]Oc1nc([H])c(=O)n([H])c1[H],0.13133807,0.14212533,0.1075926,0.00056625,0.13684643,0.13897439,0.10034989,0.00032942,0.13684643,0.13897439,0.10034989,0.00032942,0.13692431,0.15025329,0.1092,0.001
+[H]Oc1c([H])nc(=O)n([H])c1[H],0.13881993,0.15426917,0.08539526,0.00157198,0.14480027,0.15039255,0.07810412,0.00146213,0.14480027,0.15039255,0.07810412,0.00146213,0.1457074,0.15923115,0.0838,0.0023
+[H]N=c1oc([H])c(O[H])c([H])c1[H],0.1500884,0.21686148,0.09656257,3.96e-06,0.14386448,0.18472428,0.08364093,0.00155609,0.14386448,0.18472428,0.08364093,0.00155609,0.14713695,0.20438137,0.0984,0.0014
+[H]N=c1oc([H])c(O[H])nc1[H],0.12986407,0.16916199,0.09697412,0.00116442,0.12868804,0.15717262,0.0836073,0.00036352,0.12868804,0.15717262,0.0836073,0.00036352,0.13184555,0.16543444,0.0943,0.0012
+[H]Oc1c([H])oc(=O)c([H])c1[H],0.15355002,0.17491606,0.11040206,1.92e-05,0.15257012,0.1683131,0.10173053,2.515e-05,0.15257012,0.1683131,0.10173053,2.515e-05,0.15383635,0.1826368,0.1082,0.0
+[H]Oc1nc([H])c(=O)oc1[H],0.13136381,0.1445978,0.11090513,0.00095577,0.13530182,0.13670211,0.10111602,0.00059379,0.13530182,0.13670211,0.10111602,0.00059379,0.13636572,0.14603079,0.1079,0.0011
+[H]c1c([H])n(C([H])([H])[H])c([H])c([H])c1=O,0.17990584,0.19696707,0.04578489,0.35266952,0.15087338,0.16906562,3.43e-06,5.472e-05,0.15087338,0.16906562,3.43e-06,5.472e-05,0.16119357,0.18268457,0.0,0.033
+[H]c1nc(=O)nc([H])n1C([H])([H])[H],0.15754629,0.17369023,0.00453321,4.91e-06,0.15448293,0.16632014,0.00477556,1.75e-06,0.15448293,0.16632014,0.00477556,1.75e-06,0.16179625,0.17439025,0.0058,0.0
+[H]C#Cc1c([H])n([H])c(=O)n1[H],0.19452491,0.20541889,0.29213355,9.16e-06,0.18313395,0.18679893,0.26867073,3.877e-05,0.18313395,0.18679893,0.26867073,3.877e-05,0.18530112,0.19133169,0.2945,0.0
+[H]C#Cc1oc(=O)n([H])c1[H],0.20212545,0.20762349,0.36069301,0.00024432,0.1896975,0.19028117,0.32808171,0.0002048,0.1896975,0.19028117,0.32808171,0.0002048,0.189542,0.19169551,0.3316,0.0001
+[H]C#Cc1oc(=O)oc1[H],0.21622814,0.2164581,0.00064957,0.30824983,0.1977528,0.20022477,0.00034592,0.27362636,0.1977528,0.20022477,0.00034592,0.27362636,0.19778119,0.19969216,0.0003,0.2706
+[H]c1oc(=O)oc1C#N,0.22204188,0.22993246,0.25486893,0.00080091,0.20784791,0.21017519,0.22710725,0.00054756,0.20784791,0.21017519,0.22710725,0.00054756,0.21000769,0.21304686,0.2555,0.0004
+[H]C(=O)c1c([H])n([H])c(=O)n1[H],0.15508954,0.17178836,0.00017605,0.30400443,0.14662668,0.16386703,0.0001594,0.21802603,0.14662668,0.16386703,0.0001594,0.21802603,0.15267875,0.17055362,0.0002,0.2742
+[H]C(=O)c1oc(=O)n([H])c1[H],0.15009797,0.18785163,0.00013799,0.36577739,0.13951629,0.18061964,9.855e-05,0.2951385,0.13951629,0.18061964,9.855e-05,0.2951385,0.14672903,0.18472783,0.0002,0.3399
+[H]C(=O)c1c([H])oc(=O)n1[H],0.15379368,0.18142364,0.00019964,0.23996816,0.1445692,0.16809952,0.00016398,0.1648898,0.1445692,0.16809952,0.00016398,0.1648898,0.15059139,0.17663196,0.0002,0.215
+[H]C(=O)c1oc(=O)oc1[H],0.14926251,0.20284927,0.00015147,0.31509086,0.13792767,0.1905946,9.772e-05,0.24254207,0.13792767,0.1905946,9.772e-05,0.24254207,0.14500181,0.19650232,0.0002,0.2948
+[H]C#Cc1c([H])c(C([H])([H])[H])n([H])c1[H],0.21899475,0.22409094,0.06431173,0.00076902,0.21032734,0.21756914,0.13367984,7.713e-05,0.21032734,0.21756914,0.13367984,7.713e-05,0.20595424,0.21406115,0.1448,0.0002
+[H]C#Cc1c([H])oc(C([H])([H])[H])c1[H],0.22157123,0.23318509,0.08285568,0.03413988,0.20821718,0.21799122,0.09365259,3.77e-05,0.20821718,0.21799122,0.09365259,3.77e-05,0.20497304,0.2179235,0.0988,0.0
+[H]c1oc(C([H])([H])[H])c([H])c1C#N,0.22187967,0.24395257,0.07862129,0.03058705,0.21040249,0.23663587,0.0782118,0.01820467,0.21040249,0.23663587,0.0782118,0.01820467,0.21012529,0.23991797,0.0922,0.0043
+[H]c1c(C#N)nc(C([H])([H])[H])n1[H],0.23582648,0.2452994,0.15628689,0.00114426,0.22598855,0.23330232,0.16683202,4.45e-06,0.22598855,0.23330232,0.16683202,4.45e-06,0.22205045,0.23511116,0.1698,0.0003
+[H]C#Cc1nc(C([H])([H])[H])oc1[H],0.22970507,0.24045443,0.14778676,0.000933,0.21240323,0.21595778,0.14361857,9.059e-05,0.21240323,0.21595778,0.14361857,9.059e-05,0.20874352,0.21695332,0.1472,0.0001
+[H]c1oc(C([H])([H])[H])nc1C#N,0.23894476,0.2426509,0.13218491,0.00084113,0.22453624,0.22978239,0.12741904,0.00022022,0.22453624,0.22978239,0.12741904,0.00022022,0.22114274,0.24155699,0.1295,0.0007
+[H]C#Cc1c([H])c(N([H])[H])n([H])c1[H],0.21245886,0.21386462,0.06453634,0.02738741,0.20191915,0.21365009,0.0992214,0.00196042,0.20191915,0.21365009,0.0992214,0.00196042,0.20210659,0.20684725,0.1333,0.0037
+[H]C#Cc1c([H])oc(N([H])[H])c1[H],0.20049797,0.21267732,0.08272109,0.00887605,0.18573902,0.21025359,0.06756836,0.00286582,0.18573902,0.21025359,0.06756836,0.00286582,0.19082822,0.20561983,0.0848,0.0099
+[H]C#Cc1nc(N([H])[H])n([H])c1[H],0.21060269,0.21691962,0.00679077,0.17467823,0.2028354,0.2094627,0.17666406,0.00279959,0.2028354,0.2094627,0.17666406,0.00279959,0.20187507,0.20365374,0.1876,0.0069
+[H]c1c(C#N)nc(N([H])[H])n1[H],0.21874439,0.22030963,0.06459436,0.06144028,0.20589361,0.22041412,0.11752026,0.00430877,0.20589361,0.22041412,0.11752026,0.00430877,0.20885744,0.2135687,0.1444,0.0055
+[H]C#Cc1c([H])c(O[H])n([H])c1[H],0.20855093,0.21118569,5.063e-05,0.11048055,0.20123275,0.2096754,0.12198553,3.85e-05,0.20123275,0.2096754,0.12198553,3.85e-05,0.20086814,0.20104086,0.1566,0.0004
+[H]Oc1c([H])c(C#N)c([H])n1[H],0.21200116,0.21755201,0.09349655,0.00015578,0.2030652,0.22010788,0.09181444,0.00012636,0.2030652,0.22010788,0.09181444,0.00012636,0.20532951,0.20952995,0.1148,0.0003
+[H]C#Cc1nc(O[H])n([H])c1[H],0.2208709,0.22468563,0.23550329,0.00028816,0.20768104,0.21313182,0.23295901,5.74e-06,0.20768104,0.21313182,0.23295901,5.74e-06,0.20445487,0.21070961,0.2295,0.0
+[H]Oc1nc(C#N)c([H])n1[H],0.22686889,0.23775601,0.16690792,0.00019717,0.21549661,0.22905848,0.17014855,1.282e-05,0.21549661,0.22905848,0.17014855,1.282e-05,0.21490638,0.22787154,0.1923,0.0
+[H]C(=O)c1c([H])c(C([H])([H])[H])n([H])c1[H],0.15198308,0.18934213,0.00018812,0.07637118,0.14583325,0.17972453,0.00015898,0.05302297,0.14583325,0.17972453,0.00015898,0.05302297,0.14932353,0.18391567,0.0002,0.0775
+[H]C(=O)c1c([H])oc(C([H])([H])[H])c1[H],0.14883651,0.19130255,0.00018773,0.05437708,0.1419401,0.17752885,0.00013898,0.04378454,0.1419401,0.17752885,0.00013898,0.04378454,0.1455604,0.18235383,0.0002,0.0553
+[H]C(=O)c1nc(C([H])([H])[H])n([H])c1[H],0.15191,0.21317854,0.00017453,0.2673864,0.14308501,0.20471014,0.00010725,0.20068505,0.14308501,0.20471014,0.00010725,0.20068505,0.14797116,0.20657163,0.0002,0.2553
+[H]C(=O)c1nc(C([H])([H])[H])oc1[H],0.1502212,0.22132761,0.00017225,0.22457746,0.1401951,0.20680189,0.00010033,0.15858773,0.1401951,0.20680189,0.00010033,0.15858773,0.14588747,0.21009222,0.0002,0.1994
+[H]C(=O)c1c([H])c(N([H])[H])n([H])c1[H],0.15187469,0.18159245,0.00021496,0.07479081,0.14583923,0.16855849,0.00024177,0.05212704,0.14583923,0.16855849,0.00024177,0.05212704,0.14918756,0.17634531,0.0003,0.0735
+[H]C(=O)c1c([H])oc(N([H])[H])c1[H],0.14838365,0.16833212,0.00019439,0.03963527,0.1416359,0.14987323,0.00018102,0.03292198,0.1416359,0.14987323,0.00018102,0.03292198,0.14491729,0.16031158,0.0002,0.0412
+[H]C(=O)c1nc(N([H])[H])oc1[H],0.14703693,0.18666646,0.00016534,0.07963019,0.13886264,0.16860027,0.00011221,0.06542423,0.13886264,0.16860027,0.00011221,0.06542423,0.14288138,0.17669076,0.0002,0.0833
+[H]Oc1c([H])c(C([H])=O)c([H])n1[H],0.17867639,0.21400435,0.07801293,0.00012114,0.14541323,0.16717419,0.00015605,0.05829082,0.14541323,0.16717419,0.00015605,0.05829082,0.14865837,0.17344212,0.0002,0.0778
+[H]Oc1nc(C([H])=O)c([H])n1[H],0.15191422,0.20526623,0.00015064,0.23962866,0.14275341,0.19277076,9.573e-05,0.16985552,0.14275341,0.19277076,9.573e-05,0.16985552,0.14796381,0.19809724,0.0002,0.2295
+[H]C(=O)n1c([H])nc(C([H])([H])[H])c1[H],0.18491467,0.19260483,0.00162299,0.08190184,0.17496456,0.17620821,0.04280143,0.00185125,0.17496456,0.17620821,0.04280143,0.00185125,0.18148654,0.1836621,0.0016,0.0523
+[H]C(=O)n1c([H])c([H])c(N([H])[H])c1[H],0.17093301,0.19207905,0.12187059,0.00071898,0.15525257,0.1851938,0.06033351,0.00081956,0.15525257,0.1851938,0.06033351,0.00081956,0.16606285,0.18819697,0.065,0.0008
+[H]C(=O)n1c([H])nc(N([H])[H])c1[H],0.16305476,0.18550412,0.09327946,0.00151367,0.14709267,0.1778989,0.06546986,0.00177911,0.14709267,0.1778989,0.06546986,0.00177911,0.15916133,0.18197531,0.0699,0.0015
+[H]Oc1c([H])c([H])n(C([H])=O)c1[H],0.17734321,0.19156077,0.10265456,0.0006741,0.16204539,0.18452285,0.04210418,0.00078088,0.16204539,0.18452285,0.04210418,0.00078088,0.17172592,0.18745831,0.0485,0.0008
+[H]C#Cc1c([H])c([H])c(C([H])([H])[H])n1[H],0.20177654,0.21229999,0.45785143,2.22e-06,0.19255439,0.19488114,0.45938046,1.449e-05,0.19255439,0.19488114,0.45938046,1.449e-05,0.18887316,0.19514627,0.4403,0.0
+[H]c1c([H])c(C([H])([H])[H])n([H])c1C#N,0.20760397,0.2258052,0.36185853,1.637e-05,0.20236499,0.20821463,0.4059511,5.89e-05,0.20236499,0.20821463,0.4059511,5.89e-05,0.19894247,0.21083455,0.407,0.0
+[H]C#Cc1oc(C([H])([H])[H])c([H])c1[H],0.2021897,0.21866678,0.45514611,9.2e-07,0.18871306,0.19780248,0.43119908,1.993e-05,0.18871306,0.19780248,0.43119908,1.993e-05,0.18554734,0.19768565,0.4115,0.0
+[H]c1c(C#N)oc(C([H])([H])[H])c1[H],0.2083141,0.23644898,0.38093609,1.61e-06,0.19834848,0.21254942,0.38553199,5.62e-05,0.19834848,0.21254942,0.38553199,5.62e-05,0.19520507,0.21551274,0.3805,0.0
+[H]C#Cc1nc([H])c(C([H])([H])[H])n1[H],0.2014687,0.22651336,0.44005824,0.00011875,0.19431564,0.20658785,0.45495174,2.876e-05,0.19431564,0.20658785,0.45495174,2.876e-05,0.19165876,0.20811878,0.4359,0.0
+[H]c1nc(C#N)n([H])c1C([H])([H])[H],0.20524597,0.22483495,0.36591287,0.00283533,0.20219305,0.20964925,0.40195175,0.0031361,0.20219305,0.20964925,0.40195175,0.0031361,0.19957089,0.21883121,0.4057,0.0029
+[H]C#Cc1nc([H])c(C([H])([H])[H])o1,0.20191261,0.22338242,0.41702093,0.00290556,0.19065693,0.20729014,0.42087774,0.0016723,0.19065693,0.20729014,0.42087774,0.0016723,0.18881803,0.21073901,0.4009,0.0002
+[H]c1nc(C#N)oc1C([H])([H])[H],0.20490045,0.22337567,0.34409266,0.0028268,0.19771161,0.20842864,0.36816158,0.00292503,0.19771161,0.20842864,0.36816158,0.00292503,0.19591065,0.21631755,0.3685,0.0028
+[H]C#Cc1c([H])nc(C([H])([H])[H])n1[H],0.21208082,0.21900041,0.45016371,5.02e-06,0.19795084,0.20002066,0.39659342,3.305e-05,0.19795084,0.20002066,0.39659342,3.305e-05,0.19552479,0.19904905,0.3933,0.0
+[H]c1nc(C([H])([H])[H])n([H])c1C#N,0.22168337,0.23493764,0.39521131,3.592e-05,0.21004523,0.2119943,0.36091603,5.41e-06,0.21004523,0.2119943,0.36091603,5.41e-06,0.20788358,0.21617056,0.3776,0.0
+[H]C#Cc1oc(C([H])([H])[H])nc1[H],0.21194676,0.22354514,0.4356024,7.82e-05,0.19444912,0.20221441,0.37969295,5.683e-05,0.19444912,0.20221441,0.37969295,5.683e-05,0.19260689,0.20057414,0.3745,0.0
+[H]c1nc(C([H])([H])[H])oc1C#N,0.22228943,0.22590882,0.39850709,0.00011862,0.20726976,0.21072675,0.35370147,2.721e-05,0.20726976,0.21072675,0.35370147,2.721e-05,0.20532951,0.21973892,0.3627,0.0001
+[H]C#Cc1c([H])c([H])c(N([H])[H])n1[H],0.19202225,0.19593361,0.46006401,0.00228305,0.18318094,0.18566672,0.2518534,0.1957049,0.18318094,0.18566672,0.2518534,0.1957049,0.18202676,0.1852019,0.4246,0.0092
+[H]c1c([H])c(N([H])[H])n([H])c1C#N,0.19413592,0.20197738,0.40254328,0.00093246,0.18922389,0.19307826,0.34732288,0.04468672,0.18922389,0.19307826,0.34732288,0.04468672,0.18821167,0.19383799,0.3967,0.0006
+[H]C#Cc1oc(N([H])[H])c([H])c1[H],0.18547556,0.19647358,0.46085162,0.00104218,0.17767013,0.1804062,0.44244214,0.00046029,0.17767013,0.1804062,0.44244214,0.00046029,0.1757316,0.18203411,0.4272,0.0003
+[H]C#Cc1nc([H])c(N([H])[H])n1[H],0.19123914,0.20673009,0.43219413,0.00056217,0.18419174,0.19629913,0.42233547,0.00461593,0.18419174,0.19629913,0.42233547,0.00461593,0.184059,0.19709398,0.4281,0.0005
+[H]c1nc(C#N)n([H])c1N([H])[H],0.19067202,0.21188756,0.37529747,0.00119961,0.18716722,0.20381008,0.36867997,0.00221435,0.18716722,0.20381008,0.36867997,0.00221435,0.18732601,0.20468639,0.3914,0.0004
+[H]C#Cc1nc([H])c(N([H])[H])o1,0.18203919,0.20945138,0.42008579,0.0014537,0.17536088,0.19367181,0.42251886,0.00019237,0.17536088,0.19367181,0.42251886,0.00019237,0.17524283,0.19646557,0.4142,0.0004
+[H]c1nc(C#N)oc1N([H])[H],0.180854,0.2178861,0.36783916,0.00189857,0.17822558,0.20258306,0.36891893,7.421e-05,0.17822558,0.20258306,0.36891893,7.421e-05,0.17790716,0.20740584,0.3763,0.0006
+[H]c1nc(N([H])[H])n([H])c1C#N,0.20529517,0.210817,0.39838562,0.00228651,0.19661459,0.1978665,0.24770167,0.10798467,0.19661459,0.1978665,0.24770167,0.10798467,0.19719688,0.19988693,0.3744,0.003
+[H]C#Cc1oc(N([H])[H])nc1[H],0.19800284,0.20499891,0.45754718,0.00089562,0.18617943,0.186573,0.09133117,0.31604437,0.18617943,0.186573,0.09133117,0.31604437,0.18550692,0.18698792,0.3901,0.0106
+[H]c1nc(N([H])[H])oc1C#N,0.20108444,0.21685698,0.40901057,0.00124559,0.19355072,0.1972662,0.36302475,0.00095222,0.19355072,0.1972662,0.36302475,0.00095222,0.19348887,0.20049329,0.3779,0.0008
+[H]C#Cc1c([H])c([H])c(O[H])n1[H],0.19680719,0.1980711,0.44775194,0.00022263,0.18585568,0.19036797,1.929e-05,0.42992418,0.18585568,0.19036797,1.929e-05,0.42992418,0.18556204,0.18707979,0.0002,0.417
+[H]Oc1c([H])c([H])c(C#N)n1[H],0.20166205,0.20959831,0.38144143,0.00022075,0.19741647,0.19870919,1.271e-05,0.37801396,0.19741647,0.19870919,1.271e-05,0.37801396,0.19601723,0.19854926,0.3829,0.0002
+[H]C#Cc1nc([H])c(O[H])n1[H],0.19542565,0.20835944,0.42573076,0.0004828,0.19063026,0.1968055,0.42396282,0.0001112,0.19063026,0.1968055,0.42396282,0.0001112,0.18849831,0.19611277,0.4113,0.0004
+[H]C#Cc1c([H])nc(O[H])n1[H],0.20882015,0.21013242,0.42084965,3.98e-06,0.19224795,0.19731987,3.57e-06,0.37229677,0.19224795,0.19731987,3.57e-06,0.37229677,0.19253707,0.19488902,0.0,0.3676
+[H]Oc1nc([H])c(C#N)n1[H],0.21571003,0.22350281,0.37026587,2.1e-06,0.20484243,0.20744338,1.888e-05,0.33650683,0.20484243,0.20744338,1.888e-05,0.33650683,0.20586237,0.20742054,0.3522,0.0
+[H]C(=O)c1oc(C([H])([H])[H])c([H])c1[H],0.14832085,0.18859325,0.0001789,0.41189007,0.138209,0.18524119,0.00012082,0.40152875,0.138209,0.18524119,0.00012082,0.40152875,0.14544648,0.18264047,0.0002,0.4032
+[H]C(=O)c1nc([H])c(C([H])([H])[H])n1[H],0.14797843,0.18107008,0.00017042,0.4091156,0.1387771,0.18154755,7.062e-05,0.00253729,0.1387771,0.18154755,7.062e-05,0.00253729,0.14311657,0.18143877,0.0002,0.4236
+[H]C(=O)c1nc([H])c(C([H])([H])[H])o1,0.14348603,0.18451101,0.00014527,0.36697257,0.13243608,0.18185259,6.008e-05,0.37398214,0.13243608,0.18185259,6.008e-05,0.37398214,0.13766665,0.1811852,0.0001,0.3774
+[H]C(=O)c1c([H])nc(C([H])([H])[H])n1[H],0.14990581,0.19091638,0.00024572,0.40338981,0.14193097,0.18843654,0.00020334,0.37907149,0.14193097,0.18843654,0.00020334,0.37907149,0.14726925,0.18515045,0.0003,0.3759
+[H]C(=O)c1oc(C([H])([H])[H])nc1[H],0.14732605,0.20392607,0.00015847,0.44957644,0.13681211,0.19674393,0.00011183,0.41468059,0.13681211,0.19674393,0.00011183,0.41468059,0.14450937,0.19442966,0.0002,0.4154
+[H]C(=O)c1c([H])c([H])c(N([H])[H])n1[H],0.15288922,0.16716444,0.00028328,0.45326822,0.14595192,0.17030192,0.00020484,0.42012358,0.14595192,0.17030192,0.00020484,0.42012358,0.15093315,0.16811714,0.0003,0.4238
+[H]C(=O)c1oc(N([H])[H])c([H])c1[H],0.1511017,0.1690801,0.0001905,0.45588376,0.14175419,0.17118795,0.00013249,0.42203072,0.14175419,0.17118795,0.00013249,0.42203072,0.14950361,0.16963121,0.0002,0.4259
+[H]C(=O)c1nc([H])c(N([H])[H])n1[H],0.1486274,0.16687306,0.00045402,0.41666098,0.1398921,0.16876792,0.00023326,0.38236083,0.1398921,0.16876792,0.00023326,0.38236083,0.14413085,0.1691351,0.0003,0.4084
+[H]C(=O)c1nc([H])c(N([H])[H])o1,0.14469606,0.16150243,0.00014454,0.40175463,0.1344017,0.16381276,6.925e-05,0.38766255,0.1344017,0.16381276,6.925e-05,0.38766255,0.13972094,0.1633875,0.0002,0.392
+[H]C(=O)c1oc(N([H])[H])nc1[H],0.15031005,0.18282452,0.0002143,0.4665362,0.14070438,0.18131289,0.00017565,0.41405797,0.14070438,0.18131289,0.00017565,0.41405797,0.14851872,0.18163722,0.0003,0.4313
+[H]Oc1c([H])c([H])c(C([H])=O)n1[H],0.15300095,0.17350215,0.00019242,0.42861986,0.14587549,0.17801576,0.00016459,0.40210391,0.14587549,0.17801576,0.00016459,0.40210391,0.15069428,0.17446375,0.0003,0.3997
+[H]Oc1nc([H])c(C([H])=O)n1[H],0.15079193,0.18424914,0.00026443,0.38156385,0.14352231,0.18426278,0.00023812,0.3498392,0.14352231,0.18426278,0.00023812,0.3498392,0.14822473,0.18159312,0.0003,0.3488
+[H]C#Cc1c([H])c(C([H])([H])[H])c([H])n1[H],0.20173718,0.21683223,0.35320915,0.00010369,0.19513237,0.19800235,0.39217251,3.061e-05,0.19513237,0.19800235,0.39217251,3.061e-05,0.19111487,0.19858233,0.3924,0.0
+[H]c1c(C([H])([H])[H])c([H])n([H])c1C#N,0.20583242,0.23100625,0.24274037,7.812e-05,0.20359765,0.2119479,0.29625903,4.257e-05,0.20359765,0.2119479,0.29625903,4.257e-05,0.20064397,0.21528122,0.3316,0.0
+[H]C#Cc1nc(C([H])([H])[H])c([H])n1[H],0.2005769,0.2296859,0.36741857,8.58e-06,0.19502544,0.20814842,0.38042371,9.636e-05,0.19502544,0.20814842,0.38042371,9.636e-05,0.19246357,0.21017307,0.3772,0.0
+[H]c1c(C([H])([H])[H])nc(C#N)n1[H],0.20350366,0.22363746,0.29087466,0.0022747,0.20164307,0.20890119,0.30986672,0.00253563,0.20164307,0.20890119,0.30986672,0.00253563,0.19951576,0.21828732,0.3294,0.0023
+[H]C#Cc1nc(C([H])([H])[H])c([H])o1,0.20134454,0.22219027,0.3469886,0.00239301,0.19224269,0.2064572,0.3517629,0.00142656,0.19224269,0.2064572,0.3517629,0.00142656,0.19022186,0.21025392,0.3429,0.0003
+[H]c1oc(C#N)nc1C([H])([H])[H],0.20352656,0.22196068,0.26929904,0.0023092,0.19830597,0.20746604,0.28145217,0.00230722,0.19830597,0.20746604,0.28145217,0.00230722,0.19678896,0.2151085,0.2928,0.0022
+[H]C#Cc1c([H])c(N([H])[H])c([H])n1[H],0.18181457,0.20302386,0.20596012,0.00175913,0.17524304,0.18923833,0.19729423,6.092e-05,0.17524304,0.18923833,0.19729423,6.092e-05,0.17920441,0.19291191,0.2725,0.0008
+[H]c1c(N([H])[H])c([H])n([H])c1C#N,0.18100461,0.21001365,0.15405951,0.00201126,0.1745285,0.197238,0.13649623,6.083e-05,0.1745285,0.197238,0.13649623,6.083e-05,0.18046491,0.20359494,0.1831,0.0009
+[H]C#Cc1nc(N([H])[H])c([H])n1[H],0.17784606,0.21269084,0.26097397,0.00142517,0.17097437,0.19337927,0.23557574,6.552e-05,0.17097437,0.19337927,0.23557574,6.552e-05,0.17580142,0.20080566,0.2893,0.0005
+[H]c1c(N([H])[H])nc(C#N)n1[H],0.17659952,0.21942492,0.20432672,0.00101189,0.17008087,0.20023038,0.17282129,4.177e-05,0.17008087,0.20023038,0.17282129,4.177e-05,0.17624241,0.21117632,0.2229,0.001
+[H]C#Cc1oc([H])c(N([H])[H])c1[H],0.18280353,0.21085108,0.20723956,0.00170865,0.17358251,0.19431201,0.20112703,6.604e-05,0.17358251,0.19431201,0.20112703,6.604e-05,0.17716482,0.19753497,0.2641,0.0004
+[H]c1oc(C#N)c([H])c1N([H])[H],0.18101208,0.21880095,0.15041745,0.00296873,0.17220006,0.20394287,0.13268323,5.882e-05,0.17220006,0.20394287,0.13268323,5.882e-05,0.17828568,0.21065081,0.1775,0.0008
+[H]C#Cc1nc(N([H])[H])c([H])o1,0.17401892,0.22257203,0.21554451,0.00472266,0.16563845,0.20158393,0.19261458,1.556e-05,0.16563845,0.20158393,0.19261458,1.556e-05,0.17172225,0.20799751,0.2386,0.0004
+[H]c1oc(C#N)nc1N([H])[H],0.17076201,0.22739257,0.16706431,0.00240921,0.16309754,0.20934577,0.13913778,3.798e-05,0.16309754,0.20934577,0.13913778,3.798e-05,0.17034415,0.21998514,0.1773,0.0029
+[H]C#Cc1c([H])c(O[H])c([H])n1[H],0.18813391,0.20805942,0.27777266,3.031e-05,0.18459522,0.19201787,0.30568164,1.973e-05,0.18459522,0.19201787,0.30568164,1.973e-05,0.18400387,0.19462443,0.3457,0.0
+[H]Oc1c([H])c(C#N)n([H])c1[H],0.18942274,0.21745499,0.21046036,5.53e-06,0.18777666,0.20261372,0.21763239,6.925e-05,0.18777666,0.20261372,0.21763239,6.925e-05,0.18903853,0.20801588,0.2636,0.0
+[H]C#Cc1nc(O[H])c([H])n1[H],0.18431537,0.21826024,0.31986212,3.186e-05,0.18103642,0.1983939,0.32562836,2.067e-05,0.18103642,0.1983939,0.32562836,2.067e-05,0.18157842,0.20369049,0.3483,0.0
+[H]Oc1nc(C#N)n([H])c1[H],0.18536172,0.22785022,0.25848087,2.92e-06,0.18387807,0.20818974,0.25547529,3.487e-05,0.18387807,0.20818974,0.25547529,3.487e-05,0.18520558,0.21725834,0.2893,0.0
+[H]C#Cc1nc(O[H])c([H])o1,0.18112873,0.2300533,0.27647636,0.00027097,0.17655733,0.2055612,0.28530943,1.203e-05,0.17655733,0.2055612,0.28530943,1.203e-05,0.17803211,0.20857815,0.3037,0.0
+[H]C(=O)c1c([H])c(C([H])([H])[H])c([H])n1[H],0.17742939,0.2054231,0.28515457,0.19324355,0.14741513,0.17966217,0.00020951,0.23709151,0.14741513,0.17966217,0.00020951,0.23709151,0.15231493,0.17887367,0.0003,0.3174
+[H]C(=O)c1nc(C([H])([H])[H])c([H])n1[H],0.14804663,0.18006556,0.00017948,0.35266237,0.13866773,0.18054411,7.83e-05,0.00205115,0.13866773,0.18054411,7.83e-05,0.00205115,0.14288505,0.18174746,0.0002,0.3641
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+[H]N=c1oc([H])c([H])nc1N([H])[H],0.162246,0.18408578,0.23208676,0.00083925,0.16034328,0.17588867,0.18514336,0.00021413,0.16034328,0.17588867,0.18514336,0.00021413,0.15876444,0.18319539,0.2009,0.0006
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+[H]Oc1nc([H])c(O[H])n1C([H])([H])[H],0.20148815,0.22490189,0.0016198,0.0006246,0.20583475,0.22950432,0.0008558,0.000332,0.20583475,0.22950432,0.0008558,0.000332,0.19246357,0.21851149,0.0016,0.0005
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+[H]Oc1c([H])c([H])n(C([H])([H])[H])c1C([H])([H])[H],0.20777828,0.2209064,6.708e-05,8.901e-05,0.21684749,0.216883,0.13551127,0.0241712,0.21684749,0.216883,0.13551127,0.0241712,0.20429685,0.21311669,0.0001,0.1632
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+[H]C#CC([H])([H])c1nc([H])oc1[H],0.23941327,0.24904129,0.10260812,0.00333316,0.23682935,0.24073395,0.08176833,0.00319081,0.23682935,0.24073395,0.08176833,0.00319081,0.23219326,0.24293877,0.1095,0.0001
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+[H]c1nc(C([H])([H])C#N)c([H])n1[H],0.24197881,0.252023,0.0902277,0.00019294,0.24429896,0.24793374,0.0895633,0.00421228,0.24429896,0.24793374,0.0895633,0.00421228,0.23934468,0.24543037,0.1228,0.0002
+[H]c1nc(C([H])([H])C#N)c([H])o1,0.24251928,0.27470486,0.10526454,0.04373881,0.23999927,0.24189214,0.10265009,0.00313013,0.23999927,0.24189214,0.10265009,0.00313013,0.23444232,0.2463491,0.1151,0.0034
+[H]C#CC([H])([H])n1c([H])c([H])c([H])c1[H],0.23206625,0.23357073,0.0339595,0.05845457,0.21108873,0.22601305,0.0105617,2.648e-05,0.21108873,0.22601305,0.0105617,2.648e-05,0.22155433,0.234299,0.0556,0.023
+[H]c1c([H])c([H])n(C([H])([H])C#N)c1[H],0.23379547,0.24647227,0.05621235,0.07423301,0.20811156,0.22522247,0.00839404,6.942e-05,0.20811156,0.22522247,0.00839404,6.942e-05,0.22078995,0.2344019,0.0539,0.0152
+[H]c1nc([H])n(C([H])([H])C#N)c1[H],0.23857602,0.24192355,0.09258549,0.0024554,0.21965609,0.23294289,0.012226,0.0011786,0.21965609,0.23294289,0.012226,0.0011786,0.23076004,0.24154964,0.0909,0.0019
+[H]N=C([H])N([H])c1oc([H])c([H])c1[H],0.23691374,0.23823244,0.00468613,0.13859405,0.21875502,0.22920981,0.01923763,0.02370772,0.21875502,0.22920981,0.01923763,0.02370772,0.22483605,0.22984498,0.1996,0.002
+[H]N=C([H])N([H])c1oc([H])nc1[H],0.23027856,0.23589388,0.08320146,0.00198523,0.21035769,0.22694949,0.04944211,0.00133546,0.21035769,0.22694949,0.04944211,0.00133546,0.22061355,0.22879028,0.1154,0.0017
+[H]N=C([H])N([H])c1nc([H])c([H])o1,0.21311432,0.2197852,0.48988882,0.00290484,0.20448867,0.20665803,0.42475906,0.00265305,0.20448867,0.20665803,0.42475906,0.00265305,0.20573742,0.21201788,0.4206,0.0017
+[H]N=C([H])Oc1c([H])c([H])c([H])n1[H],0.22619359,0.23669491,0.23175795,0.01490296,0.19860004,0.22863708,0.10218922,0.00148016,0.19860004,0.22863708,0.10218922,0.00148016,0.21338863,0.22935254,0.1617,0.0016
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+[H]c1nc(OC([H])([H])[H])nc([H])c1[H],0.18350604,0.23479087,0.05594406,0.33400448,0.16148424,0.19213521,0.00470298,0.05300075,0.16148424,0.19213521,0.00470298,0.05300075,0.16928209,0.1932794,0.0042,0.0674
+[H]c1nc([H])c(OC([H])([H])[H])nc1[H],0.17360136,0.2307403,0.09851873,0.29796773,0.15780471,0.18362865,0.00426754,0.09657783,0.15780471,0.18362865,0.00426754,0.09657783,0.16412249,0.18162987,0.0041,0.115
+[H]c1nc([H])c([H])c(OC([H])([H])[H])n1,0.19730472,0.23219829,0.0435116,0.20456153,0.17708431,0.19161123,0.00075383,0.00293101,0.17708431,0.19161123,0.00075383,0.00293101,0.18637053,0.19936509,0.0006,0.0031
+[H]c1nc([H])nc(OC([H])([H])[H])n1,0.17624505,0.18054759,0.00552703,0.00089878,0.17132385,0.17637121,0.00568376,0.00077234,0.17132385,0.17637121,0.00568376,0.00077234,0.18061926,0.18448529,0.0047,0.0009
+[H]OC([H])([H])c1c([H])c([H])c([H])c([H])c1[H],0.19150428,0.23539081,0.00040556,0.03800713,0.20103919,0.22443892,0.00090439,0.0477959,0.20103919,0.22443892,0.00090439,0.0477959,0.1987624,0.22181893,0.0011,0.0262
+[H]OC([H])([H])c1c([H])c([H])nc([H])c1[H],0.1863683,0.19579025,0.0037694,0.02167322,0.18044762,0.19103389,0.00391125,0.00029138,0.18044762,0.19103389,0.00391125,0.00029138,0.1893803,0.20218009,0.0039,0.0002
+[H]OC([H])([H])c1c([H])nc([H])c([H])c1[H],0.18679501,0.19367292,0.00430851,0.03047035,0.18042621,0.18998459,0.00431584,9.555e-05,0.18042621,0.18998459,0.00431584,9.555e-05,0.18785153,0.2012981,0.0042,0.0439
+[H]OC([H])([H])c1nc([H])c([H])nc1[H],0.15320091,0.18671431,0.00518387,0.09516768,0.14712021,0.17534576,0.00533232,6.87e-06,0.14712021,0.17534576,0.00533232,6.87e-06,0.15379593,0.18757223,0.005,0.0
+[H]OC([H])([H])c1c([H])nc([H])nc1[H],0.16205529,0.17636819,0.00516915,2.888e-05,0.15883162,0.17165771,0.00534208,7.583e-05,0.15883162,0.17165771,0.00534208,7.583e-05,0.16712491,0.18226563,0.0052,0.0001
+[H]OC([H])([H])c1nc([H])c([H])c([H])c1[H],0.19354866,0.24347695,0.0416016,0.06246267,0.18156641,0.19698387,0.00425956,1.01e-06,0.18156641,0.19698387,0.00425956,1.01e-06,0.18935825,0.20063662,0.0041,0.0631
+[H]OC([H])([H])c1nc([H])c([H])nc1[H],0.15320091,0.18112381,0.00518386,1.128e-05,0.14712021,0.17534574,0.00533231,6.87e-06,0.14712021,0.17534574,0.00533231,6.87e-06,0.15379593,0.18757223,0.005,0.0
+[H]OC([H])([H])c1nc([H])nc([H])c1[H],0.16648678,0.18176678,0.00494708,0.00017696,0.16366461,0.17743068,0.00501037,0.00022266,0.16366461,0.17743068,0.00501037,0.00022266,0.17272183,0.18712021,0.0049,0.0002
+[H]OC([H])([H])c1nc([H])nc([H])n1,0.16789518,0.17450628,0.00091554,0.00668734,0.16446775,0.17033709,0.00160984,0.00742817,0.16446775,0.17033709,0.00160984,0.00742817,0.17340537,0.17987325,0.001,0.0063
+[H]C(=O)c1c([H])c([H])n([H])c1C([H])([H])[H],0.15396625,0.19718008,0.00023269,0.12882186,0.147482,0.18498499,0.00019405,0.08623878,0.147482,0.18498499,0.00019405,0.08623878,0.15183351,0.19236434,0.0003,0.1452
+[H]C(=O)c1c(C([H])([H])[H])oc([H])c1[H],0.15271508,0.20153408,0.00023308,0.14383999,0.14521569,0.18555265,0.00018088,0.10407097,0.14521569,0.18555265,0.00018088,0.10407097,0.15023859,0.19335658,0.0003,0.155
+[H]C(=O)c1nc([H])n([H])c1C([H])([H])[H],0.15038277,0.21166992,0.00021937,0.27324544,0.142748,0.20364606,0.00014683,0.22527113,0.142748,0.20364606,0.00014683,0.22527113,0.14722882,0.20466434,0.0003,0.2782
+[H]C(=O)c1nc([H])oc1C([H])([H])[H],0.14955644,0.21996804,0.00021659,0.28201454,0.14084928,0.20667196,0.00014193,0.2325799,0.14084928,0.20667196,0.00014193,0.2325799,0.14619249,0.20872882,0.0003,0.2752
+[H]C(=O)c1c([H])c([H])n([H])c1N([H])[H],0.15708884,0.18311621,0.00081639,0.19215718,0.15192161,0.17471446,0.00074682,0.12234793,0.15192161,0.17471446,0.00074682,0.12234793,0.15529162,0.17981445,0.0009,0.177
+[H]C(=O)c1c(N([H])[H])oc([H])c1[H],0.15719863,0.18295143,0.00032704,0.24480699,0.15163414,0.1776776,0.00026433,0.17026485,0.15163414,0.1776776,0.00026433,0.17026485,0.15529897,0.17998717,0.0004,0.2165
+[H]C(=O)c1nc([H])n([H])c1N([H])[H],0.15392311,0.19423452,0.00054823,0.27172439,0.14783861,0.18943639,0.00041292,0.21434459,0.14783861,0.18943639,0.00041292,0.21434459,0.15119775,0.18980659,0.0006,0.262
+[H]Oc1c(C([H])=O)c([H])c([H])n1[H],0.15929244,0.18893982,0.00029589,0.19019566,0.1539054,0.1807716,0.00025123,0.1004899,0.1539054,0.1807716,0.00025123,0.1004899,0.15692329,0.18613166,0.0004,0.1664
+[H]C#Cc1c([H])c([H])n([H])c1C([H])([H])[H],0.2204538,0.22528945,0.10134003,0.12414656,0.20882795,0.21553025,0.19595541,4.743e-05,0.20882795,0.21553025,0.19595541,4.743e-05,0.20612697,0.21290722,0.1911,0.0
+[H]C#Cc1c(C([H])([H])[H])oc([H])c1[H],0.22352512,0.23133616,0.18374768,0.0106975,0.20731621,0.21795039,0.18528765,9.236e-05,0.20731621,0.21795039,0.18528765,9.236e-05,0.20491424,0.21618158,0.1678,0.0
+[H]c1nc(C#N)c(C([H])([H])[H])n1[H],0.23731808,0.24027539,0.18836021,0.11846608,0.22533192,0.23580402,0.23225684,7.712e-05,0.22533192,0.23580402,0.23225684,7.712e-05,0.2230831,0.2383892,0.2304,0.0001
+[H]C#Cc1nc([H])oc1C([H])([H])[H],0.22769919,0.23586256,0.17184163,0.20811517,0.20973264,0.21768801,0.20234183,0.00018238,0.20973264,0.21768801,0.20234183,0.00018238,0.20804896,0.21617791,0.2008,0.0001
+[H]C#Cc1c([H])c([H])n([H])c1N([H])[H],0.2043762,0.21005217,0.01452076,0.18156946,0.19924366,0.20011975,0.16585544,0.01180211,0.19924366,0.20011975,0.16585544,0.01180211,0.19725935,0.19994573,0.0848,0.1002
+[H]c1c(C#N)c(N([H])[H])n([H])c1[H],0.20988445,0.21363028,0.02783398,0.14390036,0.20492489,0.21012119,0.14936795,0.00339552,0.20492489,0.21012119,0.14936795,0.00339552,0.20388158,0.20687665,0.0837,0.0869
+[H]C#Cc1c(N([H])[H])oc([H])c1[H],0.20650057,0.21458619,0.18583025,0.02980874,0.19604301,0.19949395,0.04038837,0.15182671,0.19604301,0.19949395,0.04038837,0.15182671,0.19546231,0.19897555,0.1455,0.0276
+[H]c1oc(N([H])[H])c(C#N)c1[H],0.2101882,0.22153684,0.2057223,0.01726281,0.20447957,0.20836069,0.12501954,0.05695934,0.20447957,0.20836069,0.12501954,0.05695934,0.20240058,0.21118735,0.1656,0.0109
+[H]C#Cc1nc([H])n([H])c1N([H])[H],0.20879988,0.21611135,0.0160141,0.26756458,0.20128282,0.20443694,0.01034546,0.22803432,0.20128282,0.20443694,0.01034546,0.22803432,0.2000964,0.20282688,0.0694,0.149
+[H]c1nc(C#N)c(N([H])[H])n1[H],0.21601872,0.22242445,0.0254352,0.21829793,0.21181973,0.21449361,0.05270401,0.16223274,0.21181973,0.21449361,0.05270401,0.16223274,0.20932783,0.21355768,0.0773,0.158
+[H]c1nc(C#N)c(N([H])[H])o1,0.21458692,0.22482068,0.19824684,0.11305561,0.20869569,0.21097205,0.07255829,0.09508151,0.20869569,0.21097205,0.07255829,0.09508151,0.20744259,0.21298807,0.1753,0.0165
+[H]C#Cc1c([H])c([H])n([H])c1O[H],0.21151534,0.22122905,0.00054381,0.00128761,0.19515846,0.20603568,3e-07,0.17037794,0.19515846,0.20603568,3e-07,0.17037794,0.19602458,0.20500244,0.0001,0.1895
+[H]Oc1c(C#N)c([H])c([H])n1[H],0.21951099,0.23659914,0.00015974,0.00141346,0.20594773,0.21454443,5.4e-06,0.11618051,0.20594773,0.21454443,5.4e-06,0.11618051,0.20842012,0.21561932,0.0,0.1429
+[H]C#Cc1nc([H])n([H])c1O[H],0.21424641,0.21952289,0.00031559,0.27446997,0.19679865,0.2109186,1.1e-07,0.23870582,0.19679865,0.2109186,1.1e-07,0.23870582,0.19669341,0.20763736,0.0001,0.2452
+[H]c1c(C([H])([H])[H])c(C#N)n([H])c1[H],0.21406811,0.22620412,0.22170085,0.18384184,0.20926637,0.20953783,3.975e-05,0.32236732,0.20926637,0.20953783,3.975e-05,0.32236732,0.20539565,0.21222735,0.3342,0.0
+[H]c1oc(C#N)c(C([H])([H])[H])c1[H],0.21745971,0.23336191,0.33062917,0.0369005,0.20619402,0.21392622,0.31543057,0.00012495,0.20619402,0.21392622,0.31543057,0.00012495,0.20212864,0.21647925,0.3155,0.0
+[H]C#Cc1oc([H])nc1C([H])([H])[H],0.21308367,0.22336494,0.35602454,3.841e-05,0.19572923,0.20156823,0.30995727,9.449e-05,0.19572923,0.20156823,0.30995727,9.449e-05,0.19376817,0.19980608,0.3184,0.0
+[H]c1nc(C([H])([H])[H])c(C#N)o1,0.22484609,0.24424979,0.31540717,0.00014233,0.2098898,0.21404378,0.28010576,0.00012865,0.2098898,0.21404378,0.28010576,0.00012865,0.20761164,0.2193457,0.2997,0.0001
+[H]C#Cc1c(N([H])[H])c([H])c([H])n1[H],0.19168145,0.19552843,0.2571496,0.00204605,0.17634073,0.18300579,0.00204605,0.26777654,0.17634073,0.18300579,0.00204605,0.26777654,0.17931833,0.18289772,0.0066,0.3148
+[H]c1c(N([H])[H])c(C#N)n([H])c1[H],0.19490774,0.20540046,0.1696298,0.00023547,0.18544901,0.18933151,0.00670839,0.18084873,0.18544901,0.18933151,0.00670839,0.18084873,0.18999769,0.19141989,0.1589,0.0788
+[H]C#Cc1c(N([H])[H])nc([H])n1[H],0.19053628,0.19799936,0.28592987,0.0017526,0.17752131,0.18219014,0.00839634,0.27061375,0.17752131,0.18219014,0.00839634,0.27061375,0.18004964,0.18279849,0.021,0.2984
+[H]c1nc(N([H])[H])c(C#N)n1[H],0.19535356,0.20874922,0.21967279,0.00049435,0.18671228,0.18988056,0.01889518,0.1957163,0.18671228,0.18988056,0.01889518,0.1957163,0.19045338,0.19235332,0.1936,0.067
+[H]C#Cc1oc([H])c([H])c1N([H])[H],0.19065113,0.19824478,0.29018989,0.00098174,0.17814983,0.18040884,0.0127323,0.27068485,0.17814983,0.18040884,0.0127323,0.27068485,0.17929628,0.18022604,0.2219,0.0897
+[H]c1oc(C#N)c(N([H])[H])c1[H],0.1955254,0.20947347,0.21925491,0.00138583,0.18833602,0.18931569,0.0787838,0.13497426,0.18833602,0.18931569,0.0787838,0.13497426,0.18872616,0.19246357,0.2488,0.0042
+[H]C#Cc1oc([H])nc1N([H])[H],0.1867188,0.19952825,0.26243653,0.00097024,0.17688896,0.17901975,0.22232862,0.02967291,0.17688896,0.17901975,0.22232862,0.02967291,0.17818645,0.18011579,0.2543,0.0351
+[H]c1nc(N([H])[H])c(C#N)o1,0.1920015,0.21147559,0.21256295,0.00129529,0.18571998,0.18945945,0.18946446,0.00623507,0.18571998,0.18945945,0.18946446,0.00623507,0.18745463,0.19247827,0.235,0.0044
+[H]Oc1c([H])c([H])n([H])c1C#N,0.20717371,0.20746874,7.494e-05,0.16631957,0.1877084,0.20232494,5.6e-07,0.22175725,0.1877084,0.20232494,5.6e-07,0.22175725,0.19154483,0.20057414,0.0,0.296
+[H]C#Cc1c(O[H])nc([H])n1[H],0.20099928,0.20994047,0.33241201,7.6e-05,0.19050936,0.19230133,2.566e-05,0.32967808,0.19050936,0.19230133,2.566e-05,0.32967808,0.19075472,0.19119939,0.0,0.3551
+[H]Oc1nc([H])n([H])c1C#N,0.2092272,0.22461256,0.25623172,0.00011475,0.203494,0.20387796,0.26907042,5.482e-05,0.203494,0.20387796,0.26907042,5.482e-05,0.20285995,0.20630704,0.3101,0.0
+[H]C#Cc1oc([H])nc1O[H],0.19587019,0.21135753,0.29014788,0.00015778,0.1852878,0.19092195,0.28670008,0.00012804,0.1852878,0.19092195,0.28670008,0.00012804,0.18558777,0.19000504,0.3123,0.0001
+[H]Oc1nc([H])oc1C#N,0.2050446,0.22854129,0.23818808,0.00027885,0.19787337,0.20584062,0.2400789,0.00020903,0.19787337,0.20584062,0.2400789,0.00020903,0.19805314,0.2068693,0.2744,0.0001
+[H]C(=O)c1c(C([H])([H])[H])c([H])c([H])n1[H],0.18360189,0.19908651,0.30071075,0.14197449,0.1478953,0.18736224,0.00024569,0.28442725,0.1478953,0.18736224,0.00024569,0.28442725,0.15269345,0.18319906,0.0003,0.3522
+[H]C(=O)c1c(C([H])([H])[H])nc([H])n1[H],0.15202202,0.19578318,0.00027055,0.39540109,0.14538076,0.19268623,0.00024478,0.33234023,0.14538076,0.19268623,0.00024478,0.33234023,0.15134475,0.18960447,0.0003,0.3579
+[H]C(=O)c1oc([H])nc1C([H])([H])[H],0.14663095,0.20657205,0.00019173,0.3999581,0.13709273,0.19983801,0.00013918,0.35983566,0.13709273,0.19983801,0.00013918,0.35983566,0.14425948,0.1960797,0.0002,0.3629
+[H]C(=O)c1c(N([H])[H])c([H])c([H])n1[H],0.15606754,0.16792718,0.00039008,0.22515229,0.15156143,0.16666597,0.00034284,0.16557758,0.15156143,0.16666597,0.00034284,0.16557758,0.15605969,0.16732335,0.0005,0.2365
+[H]C(=O)c1oc([H])c([H])c1N([H])[H],0.14981256,0.17676971,0.0003391,0.30525545,0.14240269,0.17739488,0.00022843,0.25696361,0.14240269,0.17739488,0.00022843,0.25696361,0.14876127,0.17443802,0.0004,0.2973
+[H]C(=O)c1oc([H])nc1N([H])[H],0.15042315,0.17747437,0.00023142,0.32283041,0.14234,0.17864159,0.00015083,0.27521091,0.14234,0.17864159,0.00015083,0.27521091,0.14943378,0.17622037,0.0003,0.308
+[H]Oc1c([H])c([H])n([H])c1C([H])=O,0.15508044,0.18393567,0.00024692,0.33200887,0.14913761,0.18239771,0.00024071,0.20984204,0.14913761,0.18239771,0.00024071,0.20984204,0.15391352,0.18067806,0.0003,0.3245
+[H]Oc1nc([H])n([H])c1C([H])=O,0.15478288,0.18721982,0.00021518,0.3706899,0.14808393,0.18694222,0.0001858,0.30822842,0.14808393,0.18694222,0.0001858,0.30822842,0.15375918,0.18418762,0.0003,0.3469
+[H]Oc1nc([H])oc1C([H])=O,0.1489118,0.19345524,0.00016279,0.35307097,0.13879568,0.19207123,0.00010102,0.31995253,0.13879568,0.19207123,0.00010102,0.31995253,0.14637991,0.18888051,0.0002,0.3419
+[H]C(=O)n1c([H])nc([H])c1C([H])([H])[H],0.18259826,0.19159443,0.00148594,0.07791754,0.17091946,0.17440784,0.04575911,0.00178191,0.17091946,0.17440784,0.04575911,0.00178191,0.17939918,0.17961968,0.0014,0.0596
+[H]C(=O)n1c(C([H])([H])[H])nc([H])c1[H],0.18203152,0.19659198,0.00132202,0.11254398,0.17356535,0.17385816,0.05459427,0.00133023,0.17356535,0.17385816,0.05459427,0.00133023,0.18011947,0.18276175,0.0012,0.0755
+[H]C(=O)n1c([H])c([H])c([H])c1N([H])[H],0.17831718,0.18949713,0.04328036,0.01467349,0.15630813,0.18120027,0.03488797,0.00215862,0.15630813,0.18120027,0.03488797,0.00215862,0.16568433,0.18415822,0.0442,0.0039
+[H]C(=O)n1c([H])nc([H])c1N([H])[H],0.18000043,0.18648529,0.02791861,0.03602507,0.15943492,0.17582063,0.0373806,0.00287148,0.15943492,0.17582063,0.0373806,0.00287148,0.17017878,0.18065968,0.0445,0.0091
+[H]C(=O)n1c(N([H])[H])nc([H])c1[H],0.18076741,0.1864025,0.07375679,0.02181861,0.15923472,0.17869399,0.05296273,0.00194094,0.15923472,0.17869399,0.05296273,0.00194094,0.16938499,0.18286832,0.0691,0.0036
+[H]Oc1c([H])c([H])c([H])n1C([H])=O,0.18338973,0.21508146,0.04438586,0.00055635,0.15962836,0.1829701,0.02545286,0.00085513,0.15962836,0.1829701,0.02545286,0.00085513,0.16932252,0.18493363,0.035,0.0008
+[H]Oc1nc([H])c([H])n1C([H])=O,0.18768693,0.19576975,0.00108711,0.09568262,0.17189027,0.18063464,0.04915851,0.00103274,0.17189027,0.18063464,0.04915851,0.00103274,0.18219948,0.18373193,0.0694,0.0011
+[H]C#Cc1c(C([H])([H])[H])c([H])n([H])c1[H],0.21715056,0.22525087,0.01906025,0.21401914,0.21199064,0.21484187,0.09914619,0.12022509,0.21199064,0.21484187,0.09914619,0.12022509,0.20797178,0.21502765,0.16,0.0
+[H]c1c(C#N)c(C([H])([H])[H])c([H])n1[H],0.21827198,0.23681024,0.0435939,0.13320356,0.213581,0.23047351,0.05773713,0.1244784,0.213581,0.23047351,0.05773713,0.1244784,0.21629918,0.22716228,0.0837,0.0873
+[H]C#Cc1c([H])oc([H])c1C([H])([H])[H],0.22122036,0.2311821,0.05129899,0.11545822,0.21039413,0.21832421,0.08599584,3.567e-05,0.21039413,0.21832421,0.08599584,3.567e-05,0.20760796,0.2178794,0.1088,0.0
+[H]C#Cc1c(N([H])[H])c([H])n([H])c1[H],0.19160145,0.21048139,0.07650754,0.00097941,0.18291284,0.20764122,0.07513554,0.00153671,0.18291284,0.20764122,0.07513554,0.00153671,0.19341537,0.20528541,0.0924,0.0502
+[H]c1c(C#N)c(N([H])[H])c([H])n1[H],0.19003373,0.21520568,0.07669204,0.00173397,0.18200612,0.21376719,0.07210153,0.00079034,0.18200612,0.21376719,0.07210153,0.00079034,0.19128024,0.21126085,0.0817,0.0008
+[H]C#Cc1c([H])oc([H])c1N([H])[H],0.19031603,0.21930946,0.05838631,0.00259638,0.17765442,0.21370578,0.04940734,0.12634023,0.17765442,0.21370578,0.04940734,0.12634023,0.18979557,0.20920656,0.0546,0.1133
+[H]C#Cc1c(O[H])c([H])n([H])c1[H],0.19815969,0.2240194,0.08079908,0.21928268,0.19272745,0.20791456,0.07185039,1.248e-05,0.19272745,0.20791456,0.07185039,1.248e-05,0.20121358,0.20645036,0.0867,0.0
+[H]Oc1c(C#N)c([H])n([H])c1[H],0.19844847,0.23488456,0.08035043,0.15075575,0.19372926,0.21830531,0.07171488,8.7e-07,0.19372926,0.21830531,0.07171488,8.7e-07,0.20042347,0.22122359,0.0824,0.0002
+[H]C(=O)c1c(C([H])([H])[H])c([H])n([H])c1[H],0.1498607,0.18962555,0.00016136,0.05827457,0.14418389,0.17965531,0.00014006,0.04495969,0.14418389,0.17965531,0.00014006,0.04495969,0.14767349,0.18615003,0.0002,0.0718
+[H]C(=O)c1c([H])oc([H])c1C([H])([H])[H],0.14710855,0.19192074,0.00015599,0.05103545,0.14059588,0.17867465,0.00012293,0.04227555,0.14059588,0.17867465,0.00012293,0.04227555,0.1441823,0.18527907,0.0002,0.0592
+[H]C(=O)c1c([H])oc([H])c1N([H])[H],0.14796095,0.16636179,0.00044527,0.03481577,0.14179685,0.14945024,0.00124037,0.0275036,0.14179685,0.14945024,0.00124037,0.0275036,0.14520761,0.16405266,0.0004,0.0312
+[H]Oc1c(C([H])=O)c([H])n([H])c1[H],0.15088504,0.18297658,0.00017955,0.04405891,0.14507738,0.17171414,0.00016918,0.03531846,0.14507738,0.17171414,0.00016918,0.03531846,0.14842318,0.18225828,0.0002,0.0385
+[H]C#Cc1c([H])c([H])c([H])n1C([H])([H])[H],0.20276555,0.21852392,0.33639068,0.00057753,0.19434454,0.19832283,0.32940584,0.01292795,0.19434454,0.19832283,0.32940584,0.01292795,0.19050483,0.19872565,0.3427,0.0018
+[H]C#Cc1nc([H])c([H])n1C([H])([H])[H],0.20427452,0.22355024,0.35005942,0.00164848,0.19678799,0.20812666,0.34349853,0.000783,0.19678799,0.20812666,0.34349853,0.000783,0.19393354,0.21012897,0.3403,0.0
+[H]c1nc(C#N)n(C([H])([H])[H])c1[H],0.2087524,0.22377719,0.27920927,0.00153814,0.2059077,0.20898152,0.29402298,0.00186295,0.2059077,0.20898152,0.29402298,0.00186295,0.20302532,0.21907008,0.3084,0.0018
+[H]C#Cc1c([H])nc([H])n1C([H])([H])[H],0.21321217,0.22379578,0.3623397,1.335e-05,0.19993156,0.20298874,0.30787629,6.013e-05,0.19993156,0.20298874,0.30787629,6.013e-05,0.19709766,0.20209924,0.3193,0.0
+[H]c1nc([H])n(C([H])([H])[H])c1C#N,0.22321262,0.22511583,0.29790556,1.964e-05,0.21074394,0.21297886,5.633e-05,0.27686349,0.21074394,0.21297886,5.633e-05,0.27686349,0.21030169,0.2218814,0.3033,0.0
+[H]C(=O)c1c([H])c([H])c([H])n1C([H])([H])[H],0.17972388,0.19964375,0.32019491,0.0962783,0.1411003,0.18291215,0.00015566,0.29556474,0.1411003,0.18291215,0.00015566,0.29556474,0.14597567,0.17902801,0.0002,0.332
+[H]C(=O)c1nc([H])c([H])n1C([H])([H])[H],0.14399573,0.18100353,0.00015967,0.30672622,0.13524847,0.17717058,7.228e-05,0.00207241,0.13524847,0.17717058,7.228e-05,0.00207241,0.13950044,0.18135057,0.0002,0.3115
+[H]C(=O)c1c([H])nc([H])n1C([H])([H])[H],0.1472627,0.1923163,0.00022703,0.33220775,0.13964114,0.18954679,0.00019042,8.187e-05,0.13964114,0.18954679,0.00019042,8.187e-05,0.14481072,0.18680785,0.0003,0.3085
+[H]c1oc(=NC([H])([H])[H])n(C([H])([H])[H])c1[H],0.20139309,0.21364131,0.1049194,0.00963042,0.196319,0.23354696,0.09215823,0.00832843,0.196319,0.23354696,0.09215823,0.00832843,0.20049329,0.2164866,0.1118,0.0122
+[H]OC([H])([H])c1c(C([H])([H])[H])c([H])c([H])n1[H],0.22401263,0.23052998,0.13337823,0.0041785,0.21918522,0.23637496,0.1495164,0.00951066,0.21918522,0.23637496,0.1495164,0.00951066,0.21363485,0.23356401,0.1403,0.0421
+[H]OC([H])([H])c1c(C([H])([H])[H])nc([H])n1[H],0.23017922,0.24100214,0.15546419,0.01966542,0.22709235,0.24031389,0.17715678,0.0029585,0.22709235,0.24031389,0.17715678,0.0029585,0.22119786,0.23884857,0.1626,0.0567
+[H]OC([H])([H])c1oc([H])c([H])c1C([H])([H])[H],0.23086304,0.23935479,0.23636111,0.01082045,0.22295293,0.24330664,0.22542714,0.00549895,0.22295293,0.24330664,0.22542714,0.00549895,0.21672915,0.24248675,0.2172,0.0111
+[H]OC([H])([H])c1oc([H])nc1C([H])([H])[H],0.23069283,0.24299922,0.16831272,0.00702511,0.22393398,0.23400807,0.16545892,0.02998836,0.22393398,0.23400807,0.16545892,0.02998836,0.22105822,0.23939246,0.1965,0.006
+[H]c1c(C([H])([H])[H])c(C([H])([H])C([H])([H])[H])n([H])c1[H],0.21713439,0.23084939,0.02518415,0.04214543,0.22163754,0.23588683,0.06493326,0.12679558,0.22163754,0.23588683,0.06493326,0.12679558,0.21196643,0.22773924,0.0374,0.1742
+[H]c1oc(C([H])([H])C([H])([H])[H])c(C([H])([H])[H])c1[H],0.23251663,0.247416,0.18092082,0.0540407,0.22749036,0.24829078,0.22220873,0.02602783,0.22749036,0.24829078,0.22220873,0.02602783,0.22029016,0.24573171,0.2053,0.0096
+[H]c1nc(C([H])([H])[H])c(C([H])([H])C([H])([H])[H])n1[H],0.22520039,0.23310881,0.04871274,0.10687839,0.22934836,0.23794659,0.11543851,0.09543104,0.22934836,0.23794659,0.11543851,0.09543104,0.22001086,0.23047339,0.063,0.1505
+[H]c1nc(C([H])([H])[H])c(C([H])([H])C([H])([H])[H])o1,0.23047315,0.24564399,0.16405262,0.00403973,0.22727583,0.23742411,0.1912988,0.00418711,0.22727583,0.23742411,0.1912988,0.00418711,0.22231504,0.24174809,0.1908,0.0041
+[H]c1c(N([H])[H])c(C([H])([H])C([H])([H])[H])n([H])c1[H],0.19251277,0.20494657,0.0201772,0.00566942,0.19764194,0.21070999,0.0482939,0.03222693,0.19764194,0.21070999,0.0482939,0.03222693,0.18866736,0.20251818,0.0186,0.0144
+[H]c1oc(C([H])([H])C([H])([H])[H])c(N([H])[H])c1[H],0.2042712,0.20721734,0.02505194,0.10229984,0.20184695,0.2123142,0.13653627,0.010364,0.20184695,0.2123142,0.13653627,0.010364,0.19810091,0.20341854,0.0464,0.1084
+[H]c1nc(N([H])[H])c(C([H])([H])C([H])([H])[H])o1,0.19922345,0.21413721,0.12168292,0.01062747,0.19470877,0.22132842,0.12785447,0.01673195,0.19470877,0.22132842,0.12785447,0.01673195,0.19547701,0.20941236,0.1309,0.0172
+[H]Oc1c([H])c([H])n([H])c1C([H])([H])C([H])([H])[H],0.2073284,0.20986857,0.04358683,0.00461105,0.21192548,0.21762824,0.08093552,0.05865248,0.21192548,0.21762824,0.08093552,0.05865248,0.2040984,0.20697588,0.0457,0.0012
+[H]Oc1c(C([H])([H])C([H])([H])[H])oc([H])c1[H],0.21200374,0.21837949,0.14994165,0.00810225,0.21069993,0.22694754,0.18693621,0.00131279,0.21069993,0.22694754,0.18693621,0.00131279,0.20747934,0.21396927,0.1799,0.0113
+[H]Oc1nc([H])n([H])c1C([H])([H])C([H])([H])[H],0.20935333,0.21513096,0.13680502,0.03179114,0.21286644,0.22058004,0.17626741,0.02124285,0.21286644,0.22058004,0.17626741,0.02124285,0.20764104,0.21451316,0.101,0.1062
+[H]c1c(C([H])([H])[H])c(N([H])C([H])([H])[H])n([H])c1[H],0.21338944,0.2292008,0.02036504,0.02945474,0.21656126,0.23042286,0.06294231,0.08974636,0.21656126,0.23042286,0.06294231,0.08974636,0.20878394,0.22422968,0.0309,0.0432
+[H]c1nc(C([H])([H])[H])c(N([H])C([H])([H])[H])o1,0.20282618,0.21067851,0.13809943,0.04296745,0.20091523,0.21578534,0.1678538,0.01407616,0.20091523,0.21578534,0.1678538,0.01407616,0.19785102,0.20557573,0.1242,0.0602
+[H]c1nc(N([H])[H])c(N([H])C([H])([H])[H])o1,0.19971487,0.21546612,0.17309109,0.01118639,0.19867585,0.2279081,0.17631758,0.00725372,0.19867585,0.2279081,0.17631758,0.00725372,0.19701681,0.21156587,0.1713,0.0146
+[H]Oc1c([H])c([H])n([H])c1N([H])C([H])([H])[H],0.20697872,0.21912545,0.00360568,0.1158737,0.21616091,0.22235293,0.02430702,0.13647066,0.21616091,0.22235293,0.02430702,0.13647066,0.20354349,0.21857029,0.0057,0.1166
+[H]Oc1c(N([H])C([H])([H])[H])oc([H])c1[H],0.19589385,0.20680526,0.09511339,0.10549565,0.19665817,0.21076008,0.17408041,0.03543838,0.19665817,0.21076008,0.17408041,0.03543838,0.19058568,0.20124666,0.082,0.1196
+[H]Oc1nc([H])n([H])c1N([H])C([H])([H])[H],0.21611886,0.22472044,0.15005045,0.00348696,0.21962847,0.22909375,0.17230777,0.00856923,0.21962847,0.22909375,0.17230777,0.00856923,0.21724364,0.22097737,0.1754,0.0183
+[H]Oc1nc([H])oc1N([H])C([H])([H])[H],0.19241779,0.2151027,0.15961011,0.00271046,0.18832507,0.22445066,0.15724089,0.00553271,0.18832507,0.22445066,0.15724089,0.00553271,0.19096052,0.21014367,0.1698,0.0031
+[H]c1c(C([H])([H])[H])c(OC([H])([H])[H])n([H])c1[H],0.22381111,0.23336784,0.0037258,0.08559538,0.23032106,0.2375808,0.02453235,0.13434465,0.23032106,0.2375808,0.02453235,0.13434465,0.21897821,0.22980823,0.0073,0.1716
+[H]c1oc(OC([H])([H])[H])c(C([H])([H])[H])c1[H],0.22169031,0.24173553,0.16524382,0.00307986,0.21942045,0.25009595,0.17302217,0.05414814,0.21942045,0.25009595,0.17302217,0.05414814,0.21360545,0.23755131,0.1639,0.003
+[H]c1nc(C([H])([H])[H])c(OC([H])([H])[H])o1,0.21962624,0.24789187,0.14984074,0.00574599,0.21764004,0.23908398,0.15155611,0.00857974,0.21764004,0.23908398,0.15155611,0.00857974,0.21450214,0.24204208,0.1562,0.0058
+[H]c1c(N([H])[H])c(OC([H])([H])[H])n([H])c1[H],0.19819809,0.21161851,0.00511414,0.09520478,0.20809733,0.21112702,0.01145815,0.09955569,0.20809733,0.21112702,0.01145815,0.09955569,0.1945399,0.2081445,0.004,0.01
+[H]c1oc(OC([H])([H])[H])c(N([H])[H])c1[H],0.20405668,0.21074869,0.07896178,0.04545688,0.20078728,0.22053212,0.11728984,0.01412609,0.20078728,0.22053212,0.11728984,0.01412609,0.20014785,0.2056235,0.0843,0.0525
+[H]c1nc(N([H])[H])c(OC([H])([H])[H])n1[H],0.2117916,0.21413509,0.09298846,0.05517301,0.21370061,0.22787549,0.14099972,0.00495583,0.21370061,0.22787549,0.14099972,0.00495583,0.20893829,0.21382227,0.0249,0.1373
+[H]c1nc(N([H])[H])c(OC([H])([H])[H])o1,0.19467461,0.21123957,0.11048101,0.0047976,0.19016108,0.22308144,0.10476199,0.0095052,0.19016108,0.22308144,0.10476199,0.0095052,0.19311403,0.20632909,0.1142,0.0074
+[H]Oc1c([H])c([H])n([H])c1OC([H])([H])[H],0.20388451,0.2137195,0.00080298,0.01201992,0.21049732,0.21752709,0.00428188,0.04331408,0.21049732,0.21752709,0.00428188,0.04331408,0.19797964,0.21060671,0.0008,0.014
+[H]Oc1c(OC([H])([H])[H])oc([H])c1[H],0.21186248,0.21349284,0.09185557,0.06075336,0.20957402,0.22154832,0.15893908,0.00341515,0.20957402,0.22154832,0.15893908,0.00341515,0.20530378,0.20805631,0.0184,0.1466
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+[H]c1oc([H])c(C([H])([H])[H])c1OC([H])([H])[H],0.22696146,0.24743159,0.07288632,0.01297992,0.22811108,0.25073606,0.0772582,0.07638494,0.22811108,0.25073606,0.0772582,0.07638494,0.22439506,0.2453532,0.1054,0.0158
+[H]c1oc([H])c(N([H])[H])c1OC([H])([H])[H],0.21234906,0.22187447,0.017713,0.07575128,0.21750295,0.22644989,0.08406471,0.00841893,0.21750295,0.22644989,0.08406471,0.00841893,0.20780274,0.21884958,0.0218,0.0851
+[H]OC([H])([H])c1c(N([H])[H])c([H])n([H])c1[H],0.2016684,0.21622239,0.00424549,0.00206979,0.21068512,0.22177539,0.00555352,0.04514597,0.21068512,0.22177539,0.00555352,0.04514597,0.1975607,0.21146297,0.0035,0.0009
+[H]Oc1c(C([H])([H])O[H])c([H])n([H])c1[H],0.21081093,0.22023618,0.00260362,0.06195251,0.21904326,0.22568329,0.00483217,0.06772658,0.21904326,0.22568329,0.00483217,0.06772658,0.20483339,0.21814032,0.0017,0.0001
+[H]Oc1c([H])oc([H])c1C([H])([H])O[H],0.21811872,0.23130402,0.00047552,0.0867172,0.22568695,0.23048956,0.00044012,0.0973284,0.22568695,0.23048956,0.00044012,0.0973284,0.2095814,0.22520354,0.0007,0.1237
+[H]c1c([H])c(C([H])([H])[H])n(C([H])([H])C([H])([H])[H])c1[H],0.23175362,0.23319398,0.06528801,0.01664084,0.22722077,0.23641424,0.07573615,0.09484582,0.22722077,0.23641424,0.07573615,0.09484582,0.22357922,0.22977883,0.1133,0.0531
+[H]Oc1c([H])c([H])c([H])n1C([H])([H])C([H])([H])[H],0.20244091,0.23068627,0.00027393,0.09968089,0.20750118,0.23076656,0.00083514,0.09745119,0.20750118,0.23076656,0.00083514,0.09745119,0.19537411,0.22520354,0.0004,0.1165
+[H]Oc1nc([H])c([H])n1C([H])([H])C([H])([H])[H],0.23190596,0.24691225,0.0060446,0.12952484,0.23426615,0.24494932,0.02584639,0.11090448,0.23426615,0.24494932,0.02584639,0.11090448,0.22642362,0.23833407,0.0079,0.1374
+[H]Oc1c([H])nc([H])n1C([H])([H])C([H])([H])[H],0.21064533,0.23018504,0.00077835,0.11809429,0.21540607,0.23334284,0.00192745,0.11692731,0.21540607,0.23334284,0.00192745,0.11692731,0.20169867,0.22836766,0.0008,0.129
+[H]c1c([H])n(C([H])([H])C([H])([H])[H])c(=O)n1[H],0.21959171,0.22289155,0.08402105,0.06206775,0.21964219,0.22979262,0.14757264,0.00498636,0.21964219,0.22979262,0.14757264,0.00498636,0.21769198,0.22117581,0.1229,0.0419
+[H]c1oc(=O)n(C([H])([H])C([H])([H])[H])c1[H],0.22851018,0.24248641,0.14925616,0.02146356,0.22661435,0.24896736,0.15406713,0.0283744,0.22661435,0.24896736,0.15406713,0.0283744,0.2247405,0.24171869,0.1616,0.0196
+[H]C1=C([H])C([H])([H])c2c1c([H])n([H])c2[H],0.19776856,0.20860689,0.0912725,0.14618037,0.19107488,0.20239161,0.14083028,0.08584437,0.19107488,0.20239161,0.14083028,0.08584437,0.19516464,0.21014734,0.2168,0.0275
+[H]C1=C([H])C([H])([H])c2c([H])oc([H])c21,0.20203983,0.22155761,0.09851887,0.20747294,0.19256903,0.21470015,0.12989185,0.15238916,0.19256903,0.21470015,0.12989185,0.15238916,0.19932834,0.21813665,0.2266,0.0519
+[H]c1c2nc([H])n([H])c2c([H])n1[H],0.20990033,0.21799631,4.56e-06,0.00010996,0.19085514,0.21786946,0.11934468,5.24e-06,0.19085514,0.21786946,0.11934468,5.24e-06,0.19205565,0.2057411,0.1522,0.0
+[H]c1nc2c([H])n([H])c([H])c2o1,0.19832761,0.21961872,0.08991921,0.21831913,0.19222202,0.22062664,0.0883207,0.20621381,0.19222202,0.22062664,0.0883207,0.20621381,0.19766727,0.21814032,0.1357,0.0
+[H]c1nc2c([H])oc([H])c2o1,0.19389398,0.22819226,0.10602789,0.15671469,0.18713348,0.22204625,0.09810952,0.00358039,0.18713348,0.22204625,0.09810952,0.00358039,0.19150808,0.22715493,0.1346,0.0031
+[H]C1=C([H])C([H])([H])c2c([H])c([H])n([H])c21,0.17926935,0.21307378,0.20707601,0.00076769,0.17128591,0.21037521,0.19259823,0.01603449,0.17128591,0.21037521,0.19259823,0.01603449,0.17104606,0.2086296,0.1983,0.0007
+[H]C1=C([H])C([H])([H])c2c1oc([H])c2[H],0.18325957,0.22089586,0.22308149,0.04579828,0.17258495,0.21977836,0.20572054,0.04028451,0.17258495,0.21977836,0.20572054,0.04028451,0.17165242,0.22293611,0.2117,0.0606
+[H]C1=C([H])C([H])([H])c2nc([H])n([H])c21,0.1846557,0.2214079,0.18217133,0.00072098,0.17505858,0.21330167,0.16832495,1.4e-06,0.17505858,0.21330167,0.16832495,1.4e-06,0.17418078,0.21767728,0.1723,0.0007
+[H]C1=C([H])C([H])([H])c2nc([H])oc21,0.18825861,0.21989088,0.21145413,0.06346441,0.17638531,0.21825263,0.19031267,0.0002686,0.17638531,0.21825263,0.19031267,0.0002686,0.17473569,0.22022401,0.1913,0.073
+[H]c1c([H])n([H])c2c([H])c([H])n([H])c12,0.21345311,0.21628963,1e-08,0.00143775,0.20769046,0.21660748,0.36085219,0.0873405,0.20769046,0.21660748,0.36085219,0.0873405,0.203176,0.21023187,0.3854,0.0
+[H]c1oc2c([H])c([H])n([H])c2c1[H],0.20907363,0.2193957,0.35639353,0.00060043,0.20337208,0.22351241,0.34984747,0.05290363,0.20337208,0.22351241,0.34984747,0.05290363,0.1988947,0.21543557,0.3611,0.0006
+[H]c1c([H])n([H])c2nc([H])n([H])c12,0.22187051,0.23036121,0.00031738,0.00124742,0.20801106,0.22283669,0.34850366,0.06146236,0.20801106,0.22283669,0.34850366,0.06146236,0.20357656,0.219331,0.3641,0.0002
+[H]c1nc2c(o1)c([H])c([H])n2[H],0.20357023,0.23469741,0.30601697,0.0011674,0.20026402,0.22240422,0.3015865,0.03529694,0.20026402,0.22240422,0.3015865,0.03529694,0.19744678,0.22880497,0.3216,0.0012
+[H]c1oc2nc([H])n([H])c2c1[H],0.20959779,0.22783953,0.34576204,0.00050912,0.20559644,0.23707116,0.34045716,0.00282087,0.20559644,0.23707116,0.34045716,0.00282087,0.20084241,0.22461188,0.3461,0.0005
+[H]c1nc2c(nc([H])n2[H])n1[H],0.23546334,0.23725357,0.00098359,1e-08,0.20946363,0.22258614,0.33771575,1e-08,0.20946363,0.22258614,0.33771575,1e-08,0.20465699,0.23176697,0.3539,0.0011
+[H]c1oc2c([H])c([H])oc2c1[H],0.20841543,0.23584812,0.36339468,0.08558964,0.20089897,0.23828327,0.34771792,0.0,0.20089897,0.23828327,0.34771792,0.0,0.19592903,0.24025606,0.3484,0.0
+[H]c1nc2oc([H])nc2o1,0.20696321,0.23355769,0.30532805,0.0,0.20235473,0.22150014,0.30063918,1e-08,0.20235473,0.22150014,0.30063918,1e-08,0.19812664,0.23089601,0.3038,0.0
+[H]C1=C([H])C([H])([H])c2c1nc([H])n2[H],0.19083143,0.21655404,0.08178449,0.00097588,0.18052989,0.21484044,0.0613214,0.08276264,0.18052989,0.21484044,0.0613214,0.08276264,0.18035466,0.21331146,0.0579,0.0009
+[H]C1=C([H])C([H])([H])c2oc([H])c([H])c21,0.19081317,0.2148662,0.03459834,0.05066223,0.17940054,0.20820414,0.0261841,0.02458647,0.17940054,0.20820414,0.0261841,0.02458647,0.17899126,0.21486228,0.0201,0.1215
+[H]C1=C([H])C([H])([H])c2oc([H])nc21,0.1955807,0.21233213,0.03648239,0.15984477,0.1830748,0.20761083,0.02861903,0.12432387,0.1830748,0.20761083,0.02861903,0.12432387,0.18189446,0.21155117,0.024,0.1935
+[H]c1c([H])n([H])c2c1nc([H])n2[H],0.20137623,0.22410587,0.00048721,0.00010066,0.21285304,0.21731267,0.21911749,0.00035031,0.21285304,0.21731267,0.21911749,0.00035031,0.19942756,0.21136007,0.0005,0.2832
+[H]c1oc2c(c1[H])c([H])c([H])n2[H],0.21281232,0.23302581,0.22085897,0.00717202,0.21065805,0.22908611,0.18427543,0.04197338,0.21065805,0.22908611,0.18427543,0.04197338,0.21070593,0.2204886,0.2329,0.0009
+[H]c1nc2c([H])c([H])n([H])c2o1,0.20632594,0.22605967,0.2023981,0.00028213,0.20465418,0.22910874,0.15492509,0.03294179,0.20465418,0.22910874,0.15492509,0.03294179,0.20569332,0.22261639,0.2063,0.0004
+[H]c1nc2nc([H])n([H])c2n1[H],0.20614003,0.23523959,0.00029596,5e-08,0.21500784,0.22340076,0.27155695,0.0,0.21500784,0.22340076,0.27155695,0.0,0.20425275,0.21130495,0.0003,0.3092
+[H]c1oc2c(nc([H])n2[H])c1[H],0.21327909,0.22666313,0.27301822,0.00041526,0.21319162,0.23226057,0.24746693,0.00330991,0.21319162,0.23226057,0.24746693,0.00330991,0.21120205,0.22414884,0.2851,0.0005
+[H]c1oc2oc([H])c([H])c2c1[H],0.21649582,0.23023574,0.23322672,0.00030312,0.2126799,0.22631445,0.19561079,0.0007622,0.2126799,0.22631445,0.19561079,0.0007622,0.21429267,0.21961029,0.2592,0.0008
+[H]c1nc2c([H])c([H])oc2o1,0.21181878,0.23198795,0.21656881,0.0412629,0.20907683,0.22754648,0.17220642,0.05126514,0.20907683,0.22754648,0.17220642,0.05126514,0.21024289,0.22164621,0.2173,0.0522
+[H]c1nc2nc([H])oc2o1,0.21270649,0.22758412,0.26281864,0.00963325,0.21223411,0.22330181,0.24354253,0.00892953,0.21223411,0.22330181,0.24354253,0.00892953,0.21062141,0.21940082,0.273,0.0054
+[H]C1=C([H])C([H])([H])n2c([H])c([H])c([H])c21,0.17248713,0.19843822,0.19994711,0.04388392,0.16606542,0.19628906,0.19035392,0.0442481,0.16606542,0.19628906,0.19035392,0.0442481,0.16677579,0.20488851,0.1893,0.0344
+[H]C1=C([H])C([H])([H])n2c([H])nc([H])c21,0.18203095,0.21291183,0.22485207,4.84e-05,0.17382923,0.20124192,0.21410105,1.717e-05,0.17382923,0.20124192,0.21410105,1.717e-05,0.17486799,0.22317865,0.2176,0.0004
+[H]C1=C([H])C([H])([H])c2nc([H])c([H])n21,0.19448476,0.21882682,0.06110204,0.14067938,0.18298595,0.20916682,0.03209114,0.16205412,0.18298595,0.20916682,0.03209114,0.16205412,0.1904791,0.21573324,0.051,0.157
+[H]C1=C([H])C([H])([H])c2c([H])nc([H])n21,0.1993944,0.21270381,0.16100433,0.07662426,0.18480249,0.20627652,0.0765251,0.13833937,0.18480249,0.20627652,0.0765251,0.13833937,0.1962855,0.20805631,0.1409,0.0966
+[H]c1nc2n([H])c([H])c([H])n2c1[H],0.20722651,0.22360104,0.05691692,3.347e-05,0.20204014,0.23132452,0.04837418,0.09618625,0.20204014,0.23132452,0.04837418,0.09618625,0.21011059,0.22385117,0.0587,0.0
+[H]c1nc2oc([H])c([H])n2c1[H],0.21564299,0.2325019,0.03743313,0.18424571,0.20269178,0.22786496,0.03242552,0.16651109,0.20269178,0.22786496,0.03242552,0.16651109,0.21520037,0.22663309,0.0379,0.1592
+[H]c1oc2c(c1[H])C([H])([H])C([H])([H])C2([H])[H],0.22817327,0.24875347,0.18030659,0.00631384,0.22257322,0.25302505,0.19904069,0.01639008,0.22257322,0.25302505,0.19904069,0.01639008,0.21662992,0.24234343,0.1919,0.0056
+[H]c1nc2c(n1[H])C([H])([H])C([H])([H])C2([H])[H],0.22641795,0.22769776,0.02287991,0.15514909,0.22858972,0.2385053,0.19775878,0.00986818,0.22858972,0.2385053,0.19775878,0.00986818,0.22213865,0.22394671,0.0097,0.2018
+[H]c1nc2c(o1)C([H])([H])C([H])([H])C2([H])[H],0.22457159,0.24384516,0.17028462,0.00520472,0.22028571,0.23481423,0.1765104,0.00572611,0.22028571,0.23481423,0.1765104,0.00572611,0.21668505,0.23910581,0.1804,0.0048
+[H]c1c2c(n([H])c1[H])C([H])([H])C([H])([H])N2[H],0.19513009,0.19729768,0.00207493,0.03608664,0.19760382,0.2081152,0.09503508,0.00124868,0.19760382,0.2081152,0.09503508,0.00124868,0.19544761,0.19771137,0.0005,0.0401
+[H]c1oc2c(c1[H])N([H])C([H])([H])C2([H])[H],0.19489645,0.20468624,0.0834994,0.00739611,0.18966494,0.21769526,0.09026165,0.0040317,0.18966494,0.21769526,0.09026165,0.0040317,0.19240844,0.20410943,0.105,0.0058
+[H]c1nc2c(n1[H])C([H])([H])C([H])([H])N2[H],0.19505056,0.1994105,0.10350476,0.00920265,0.19388119,0.21290451,0.10503087,0.00112773,0.19388119,0.21290451,0.10503087,0.00112773,0.19652804,0.19933202,0.1138,0.0194
+[H]c1nc2c(o1)C([H])([H])C([H])([H])N2[H],0.18838264,0.21284424,0.09453483,0.00173083,0.18290358,0.22539172,0.08604045,0.00286395,0.18290358,0.22539172,0.08604045,0.00286395,0.18780008,0.21160262,0.1071,0.0016
+[H]c1c2c(n([H])c1[H])N([H])C([H])([H])C2([H])[H],0.19448247,0.21129792,0.02374141,0.07244886,0.20599577,0.21385899,0.10439971,0.03003381,0.20599577,0.21385899,0.10439971,0.03003381,0.19292293,0.20670761,0.0255,0.0757
+[H]c1oc2c(c1[H])C([H])([H])C([H])([H])N2[H],0.20169378,0.20405135,0.00543142,0.19848505,0.20210429,0.21389136,0.19028597,0.009588,0.20210429,0.21389136,0.19028597,0.009588,0.19841328,0.2002287,0.1428,0.0512
+[H]c1nc2c(o1)N([H])C([H])([H])C2([H])[H],0.19784782,0.20592356,0.18730825,0.00096033,0.19650047,0.21972733,0.18011981,0.00127381,0.19650047,0.21972733,0.18011981,0.00127381,0.19552111,0.20377501,0.1852,0.0003
+[H]c1c2c(n([H])c1[H])OC([H])([H])C2([H])[H],0.20302867,0.21602716,0.00208592,0.11244781,0.21662993,0.22139732,0.00067058,0.16762,0.21662993,0.22139732,0.00067058,0.16762,0.20253288,0.21468221,0.0013,0.0983
+[H]c1nc2c(n1[H])OC([H])([H])C2([H])[H],0.20605595,0.21190985,0.00376305,0.17734638,0.2177519,0.22482885,0.18292875,0.0001062,0.2177519,0.22482885,0.18292875,0.0001062,0.20656428,0.21349153,0.0024,0.1889
+[H]c1c2c(n([H])c1[H])C([H])([H])C([H])([H])O2,0.20080345,0.20423823,0.01056831,0.10145165,0.20699603,0.2146079,0.13210843,0.00682411,0.20699603,0.2146079,0.13210843,0.00682411,0.20151125,0.20529276,0.0063,0.1407
+[H]c1oc2c(c1[H])OC([H])([H])C2([H])[H],0.20035244,0.22478516,0.1137051,0.00075096,0.19917896,0.23683137,0.1293167,0.00071724,0.19917896,0.23683137,0.1293167,0.00071724,0.19832508,0.22432523,0.1398,0.0006
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+[H]C#CC([H])([H])OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],0.2576019,0.26933601,9.774e-05,0.00065338,0.2366436,0.258041,0.00029098,0.00670527,0.2366436,0.258041,0.00029098,0.00670527,0.23241008,0.2505716,0.0,0.004
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+[H]C(=O)N([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],0.21570367,0.25592476,0.00071538,0.0499313,0.2121379,0.26300807,0.0010761,0.07512611,0.2121379,0.26300807,0.0010761,0.07512611,0.21077208,0.25625305,0.0009,0.0172
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+[H]C(=O)C([H])([H])OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],0.16244513,0.24332326,4.309e-05,0.00274085,0.15765377,0.21417909,9.99e-06,0.0052348,0.15765377,0.21417909,9.99e-06,0.0052348,0.15736429,0.23570282,0.0001,0.0051
+[H]OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=O,0.16363718,0.26633732,0.00031465,0.01818646,0.15823035,0.24563574,0.00026116,0.05609882,0.15823035,0.24563574,0.00026116,0.05609882,0.15836019,0.26954528,0.0002,0.014
+[H]OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])N([H])C([H])=O,0.21666634,0.26220417,0.000949,0.08157425,0.21296582,0.26467075,0.00126717,0.06729973,0.21296582,0.26467075,0.00126717,0.06729973,0.21161364,0.26294142,0.0011,0.0374
+[H]N=C([H])OC([H])([H])C(O[H])(C([H])([H])[H])C([H])([H])[H],0.24013709,0.27172088,0.00316851,0.20789558,0.23212717,0.26771592,0.00180232,0.16378456,0.23212717,0.26771592,0.00180232,0.16378456,0.23223736,0.27064041,0.0018,0.1973
+[H]OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OC([H])=O,0.21932166,0.27532432,0.00118337,0.01533666,0.21407128,0.27457659,0.00145256,0.00042191,0.21407128,0.27457659,0.00145256,0.00042191,0.21154014,0.276241,0.0012,0.0104
+[H]C(=NC([H])([H])[H])OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],0.22669427,0.27333475,0.0006117,0.00495772,0.21729303,0.26599002,0.00083585,0.28013053,0.21729303,0.26599002,0.00083585,0.28013053,0.21798965,0.26089449,0.0004,0.3345
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+[H]OC([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],0.26564289,0.31825756,0.0005263,0.01498121,0.27814161,0.30395365,0.00104232,0.00263962,0.27814161,0.30395365,0.00104232,0.00263962,0.26250043,0.31226269,0.0001,0.0122
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+[H]OC([H])([H])C([H])([H])C([H])([H])C(O[H])(C([H])([H])[H])C([H])([H])[H],0.26437935,0.26520852,0.01622222,0.00040612,0.27506253,0.27739054,0.00822351,0.00126246,0.27506253,0.27739054,0.00822351,0.00126246,0.26196757,0.26702427,0.0001,0.0109
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+[H]OC1(C([H])([H])[H])C([H])([H])C(=O)N([H])C1([H])[H],0.21591648,0.26143617,0.0004269,0.03045119,0.21259585,0.27114582,0.00075775,0.00790146,0.21259585,0.27114582,0.00075775,0.00790146,0.21247725,0.26347429,0.0004,0.0022
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+[H]OC1(C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C1([H])[H],0.26372042,0.26621094,0.01495552,0.00721368,0.25749674,0.26317407,0.19716938,0.07837041,0.25749674,0.26317407,0.19716938,0.07837041,0.25358137,0.25671609,0.2558,0.035
+[H]C([H])([H])C1=NC([H])([H])C(C([H])([H])[H])(C([H])([H])[H])O1,0.25043436,0.26384588,0.00606467,0.01040112,0.24044253,0.26301155,0.00628899,0.12892049,0.24044253,0.26301155,0.00628899,0.12892049,0.24406697,0.26302227,0.005,0.1441
+[H]OC1([H])C([H])=C([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H],0.24704106,0.27460661,0.03638037,0.26568386,0.2333849,0.26305653,0.0259243,0.24040106,0.2333849,0.26305653,0.0259243,0.24040106,0.24507758,0.2626658,0.0965,0.2105
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+[H]OC1(C([H])([H])[H])C([H])=C([H])C([H])(C([H])([H])[H])C1([H])[H],0.26036328,0.26981274,0.02199355,0.03093936,0.24391789,0.26238145,0.00728773,0.27906319,0.24391789,0.26238145,0.00728773,0.27906319,0.25769362,0.26249676,0.2403,0.0744
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+[H]C#CC(=O)N([H])C(=N[H])C([H])([H])[H],0.18160473,0.21860494,5.993e-05,0.00200348,0.17147129,0.19432728,0.00013828,0.00083512,0.17147129,0.19432728,0.00013828,0.00083512,0.17695535,0.2084091,0.0001,0.0002
+[H]C#CC(=O)OC(=N[H])C([H])([H])[H],0.19345996,0.22896695,0.00047049,0.00212935,0.17832393,0.20293169,0.00052332,0.00023626,0.17832393,0.20293169,0.00052332,0.00023626,0.18214803,0.21135272,0.0002,0.0008
+[H]C#CC(=O)C([H])([H])C(=O)C([H])([H])[H],0.15299104,0.16755747,9.418e-05,3.048e-05,0.14475921,0.15967889,0.00079976,0.01067507,0.14475921,0.15967889,0.00079976,0.01067507,0.14975718,0.16371089,0.0001,0.0
+[H]C#CC(=N[H])N([H])C(=O)C([H])([H])[H],0.17669459,0.2032787,0.00030721,0.00372051,0.16036954,0.18786178,0.00017665,0.00222775,0.16036954,0.18786178,0.00017665,0.00222775,0.17119673,0.19364322,0.0002,0.0023
+[H]C#CC(=O)N([H])C(=O)C([H])([H])[H],0.16454004,0.19510803,0.00030935,0.00027155,0.15186457,0.18032325,0.0003737,7.459e-05,0.15186457,0.18032325,0.0003737,7.459e-05,0.15992571,0.1866535,0.0003,0.0003
+[H]C#CC(=O)C([H])([H])C(=O)N([H])[H],0.15381874,0.19249963,0.0008809,0.04099309,0.14556698,0.15888499,0.00570102,0.02748335,0.14556698,0.15888499,0.00570102,0.02748335,0.15171224,0.17962703,0.0005,0.0053
+[H]C#CC(=O)N([H])C(=O)N([H])[H],0.17401399,0.2190541,0.00012546,0.00192418,0.16235973,0.19448462,0.00020349,0.00114172,0.16235973,0.19448462,0.00020349,0.00114172,0.16871248,0.20477459,0.0001,0.0005
+[H]N=C(N([H])C(=O)C([H])=O)C([H])([H])[H],0.12666352,0.18860297,4.394e-05,0.00024608,0.11703401,0.16707715,8.2e-07,0.08935581,0.11703401,0.16707715,8.2e-07,0.08935581,0.12268762,0.18362535,0.0,0.0003
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+[H]N([H])C(=O)N([H])C1(C([H])([H])[H])C([H])([H])C1([H])[H],0.23957893,0.24863105,0.00488357,0.00421902,0.24481989,0.25533287,0.00097459,0.00611591,0.24481989,0.25533287,0.00097459,0.00611591,0.24109395,0.24705469,0.003,0.0029
+[H]N([H])C(=O)OC1(C([H])([H])[H])C([H])([H])C1([H])[H],0.26130766,0.28107983,0.00032222,0.00910521,0.25587036,0.29523565,0.00014357,0.02457555,0.25587036,0.29523565,0.00014357,0.02457555,0.25515424,0.27846066,0.0003,0.0102
+[H]OC1(C([H])([H])C(=O)N([H])[H])C([H])([H])C1([H])[H],0.21288121,0.24833284,0.0018818,0.02365325,0.20906783,0.25456048,0.0027894,0.01375967,0.20906783,0.25456048,0.0027894,0.01375967,0.20960345,0.24871208,0.0016,0.0146
+[H]C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])[H],0.28991994,0.31020279,0.03283279,0.01686028,0.29398804,0.31372366,0.02480002,0.00635984,0.29398804,0.31372366,0.02480002,0.00635984,0.2885704,0.30681644,0.0263,0.0086
+[H]C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C1(C([H])([H])[H])OC1([H])[H],0.2845019,0.29265841,8.621e-05,0.01025984,0.29695538,0.30475243,0.00176708,0.00172811,0.29695538,0.30475243,0.00176708,0.00172811,0.2967949,0.30238447,0.0031,0.0038
+[H]OC1(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1([H])[H],0.25842739,0.29059566,0.00815678,0.02138595,0.27018722,0.29671396,0.00569031,0.0066695,0.27018722,0.29671396,0.00569031,0.0066695,0.25826691,0.29064306,0.0056,0.0188
+[H]C([H])([H])C([H])(OC1(C([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])[H],0.26601854,0.28928495,0.01965863,0.00802219,0.27763915,0.29204965,0.01129054,0.00154136,0.27763915,0.29204965,0.01129054,0.00154136,0.27676284,0.29353156,0.0131,0.0081
+[H]OC([H])(C([H])([H])[H])C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])[H],0.26465385,0.29067473,0.01220302,0.02519253,0.27624958,0.29086938,0.00901287,0.01118179,0.27624958,0.29086938,0.00901287,0.01118179,0.26481564,0.28774722,0.0086,0.0184
+[H]OC([H])(C([H])([H])[H])C([H])([H])C1(C([H])([H])[H])OC1([H])[H],0.26391998,0.28302543,0.01480975,0.00026778,0.27470669,0.28923815,0.00604478,0.00169019,0.27470669,0.28923815,0.00604478,0.00169019,0.26518313,0.29578062,0.0104,0.0004
+[H]C([H])([H])C1(C#N)C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],0.28834025,0.29658832,0.00140666,0.07935605,0.26348141,0.27893534,0.00063342,0.07101706,0.26348141,0.27893534,0.00063342,0.07101706,0.26297817,0.27746476,0.0004,0.0732
+[H]N([H])C1(C#N)C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],0.24066671,0.27296826,0.02321167,0.05850942,0.23785823,0.2544942,0.01427248,0.05834687,0.23785823,0.2544942,0.01427248,0.05834687,0.23728672,0.25925547,0.0192,0.0135
+[H]C#CC1(O[H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],0.24043513,0.26603349,0.00425979,0.05504199,0.22192104,0.24682781,0.00220248,0.04746595,0.22192104,0.24682781,0.00220248,0.04746595,0.21861439,0.24113805,0.0015,0.033
+[H]OC1(C#N)C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],0.26231166,0.28266422,0.00657694,0.0031211,0.24495656,0.27136063,0.00273782,0.01567709,0.24495656,0.27136063,0.00273782,0.01567709,0.24564352,0.27497683,0.0025,0.0078
+[H]C#CC1(C([H])([H])[H])N([H])C1(C([H])([H])[H])C([H])([H])[H],0.2479822,0.25720551,0.04435031,0.0986449,0.22940629,0.24071073,0.01348699,0.08493848,0.22940629,0.24071073,0.01348699,0.08493848,0.22835663,0.2395615,0.0106,0.0513
+[H]N1C(C#N)(C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H],0.26147866,0.27636103,0.0806441,0.05288296,0.24545064,0.25656378,0.04453631,0.06557089,0.24545064,0.25656378,0.04453631,0.06557089,0.2520232,0.26542568,0.0519,0.0655
+[H]C#CC1(C([H])([H])[H])OC1(C([H])([H])[H])C([H])([H])[H],0.25692661,0.26277435,0.01790599,0.02101979,0.23549897,0.24788307,0.01051451,0.00810961,0.23549897,0.24788307,0.01051451,0.00810961,0.23048809,0.24343856,0.0078,0.0032
+[H]C([H])([H])C1(C#N)OC1(C([H])([H])[H])C([H])([H])[H],0.26827265,0.29081077,0.01053626,0.0669737,0.25552912,0.26490574,0.00341204,0.0277921,0.25552912,0.26490574,0.00341204,0.0277921,0.26435627,0.2684869,0.0238,0.005
+[H]N([H])C1(C#N)C([H])([H])C1(N([H])[H])C([H])([H])[H],0.24115314,0.25037255,0.02808341,0.01269634,0.2304062,0.23897386,0.00490442,0.01198983,0.2304062,0.23897386,0.00490442,0.01198983,0.23796291,0.24571334,0.0191,0.012
+[H]OC1(C#N)C([H])([H])C1(N([H])[H])C([H])([H])[H],0.25101021,0.25425237,0.01589608,0.00286855,0.2235591,0.23712575,0.00209684,0.00572896,0.2235591,0.23712575,0.00209684,0.00572896,0.24482401,0.24732296,0.0017,0.0069
+[H]C#CC1(C([H])([H])[H])C([H])([H])C1(O[H])C([H])([H])[H],0.25836688,0.26306625,0.00217178,0.01095214,0.23775486,0.24882917,0.0003736,0.03271589,0.23775486,0.24882917,0.0003736,0.03271589,0.23278493,0.24297551,0.0005,0.0289
+[H]OC1(C([H])([H])[H])C([H])([H])C1(C#N)C([H])([H])[H],0.27235267,0.29134807,0.01238967,0.05419275,0.26671552,0.27708016,0.00081356,0.00863503,0.26671552,0.27708016,0.00081356,0.00863503,0.26639586,0.27090868,0.0016,0.0029
+[H]OC1(C([H])([H])[H])C([H])([H])C1(C#N)N([H])[H],0.24263815,0.26611478,0.01781559,0.06788162,0.2406069,0.25238139,0.01512383,0.03543761,0.2406069,0.25238139,0.01512383,0.03543761,0.23953578,0.25641842,0.0168,0.031
+[H]C#CC1(O[H])C([H])([H])C1(O[H])C([H])([H])[H],0.24320847,0.26579391,0.00263687,0.08744603,0.22317339,0.2459667,0.0017666,0.03745636,0.22317339,0.2459667,0.0017666,0.03745636,0.22032691,0.24082568,0.0011,0.0289
+[H]OC1(C#N)C([H])([H])C1(O[H])C([H])([H])[H],0.25972405,0.27308577,0.00775386,0.00177132,0.23919154,0.2668495,0.00354576,0.09854733,0.23919154,0.2668495,0.00354576,0.09854733,0.24304901,0.26745057,0.0028,0.0335
+[H]C(=O)C1(C([H])([H])[H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],0.15946605,0.23880664,0.00060177,0.18083499,0.1562862,0.22788309,0.00067922,0.13049957,0.1562862,0.22788309,0.00067922,0.13049957,0.15640513,0.2330091,0.0004,0.1501
+[H]C(=O)C1(C([H])([H])[H])N([H])C1(C([H])([H])[H])C([H])([H])[H],0.160755,0.20268166,0.00072055,0.10670651,0.157328,0.18802798,0.00042334,0.07407695,0.157328,0.18802798,0.00042334,0.07407695,0.15747086,0.2028967,0.0004,0.0889
+[H]C(=O)C1(C([H])([H])[H])OC1(C([H])([H])[H])C([H])([H])[H],0.15347743,0.21783587,0.00073282,0.00792679,0.14812903,0.20467439,0.00077295,0.00438275,0.14812903,0.20467439,0.00077295,0.00438275,0.14937866,0.22193653,0.0006,0.0045
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+[H]OC1(C([H])=O)C([H])([H])C1(O[H])C([H])([H])[H],0.17287139,0.21500289,0.00077477,0.16763342,0.16855806,0.19742767,0.00142191,0.11225959,0.16855806,0.19742767,0.00142191,0.11225959,0.1690616,0.21131965,0.0006,0.1388
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+[H]OC([H])([H])C1(C([H])([H])[H])N([H])C1(C([H])([H])[H])C([H])([H])[H],0.25155143,0.2635248,0.04880541,0.00084509,0.25561116,0.27592893,0.04308097,0.00297948,0.25561116,0.27592893,0.04308097,0.00297948,0.25560626,0.26212191,0.0419,0.0003
+[H]OC([H])([H])C1(C([H])([H])[H])C([H])([H])C1(O[H])C([H])([H])[H],0.25995307,0.26567959,0.00928914,0.01170365,0.27236407,0.2783812,0.00496004,0.01299536,0.27236407,0.2783812,0.00496004,0.01299536,0.25992798,0.26645833,0.005,0.0075
+[H]OC([H])([H])C1(O[H])C([H])([H])C1(O[H])C([H])([H])[H],0.26037876,0.26800222,0.03836172,0.01739733,0.26670074,0.27393793,0.0533812,0.00176358,0.26670074,0.27393793,0.0533812,0.00176358,0.26037632,0.26526766,0.0254,0.0129
+[H]C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],0.27490304,0.28854805,0.04077858,0.02932808,0.28356368,0.29588653,0.03198739,0.01507443,0.28356368,0.29588653,0.03198739,0.01507443,0.27720384,0.2898456,0.0385,0.017
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+[H]C([H])([H])C([H])([H])C1(C([H])([H])[H])OC1(C([H])([H])[H])C([H])([H])[H],0.27168403,0.29928468,0.03004209,0.02846326,0.29020147,0.30200799,0.01739591,0.00406785,0.29020147,0.30200799,0.01739591,0.00406785,0.2930134,0.30139224,0.0245,0.0312
+[H]OC1(C([H])([H])C([H])([H])[H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],0.26206686,0.27606767,0.02860005,0.02278136,0.2718156,0.28324288,0.0186675,0.0181258,0.2718156,0.28324288,0.0186675,0.0181258,0.26327584,0.27742066,0.0174,0.0213
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+[H]C([H])([H])OC1(C([H])([H])[H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],0.26876623,0.28130348,0.00878159,0.03282061,0.27923313,0.2891177,0.00444445,0.02275974,0.27923313,0.2891177,0.00444445,0.02275974,0.2764174,0.28405391,0.0061,0.0313
+[H]OC1(C([H])([H])[H])C([H])([H])C1(OC([H])([H])[H])C([H])([H])[H],0.25818504,0.27597213,0.01577299,0.00878675,0.27141944,0.28792194,0.00714454,0.01175908,0.27141944,0.28792194,0.00714454,0.01175908,0.25950169,0.28058477,0.0067,0.0227
+[H]C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])C1([H])[H],0.29350999,0.30947339,0.00312856,0.00022383,0.29729348,0.31254145,0.00227621,0.00052019,0.29729348,0.31254145,0.00227621,0.00052019,0.29474796,0.30922352,0.0032,0.0008
+[H]C([H])([H])C1(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])OC1([H])[H],0.28294131,0.28922029,0.01022857,0.0036562,0.29724245,0.30437319,0.00621502,0.00029376,0.29724245,0.30437319,0.00621502,0.00029376,0.29575122,0.30268949,0.0057,0.0052
+[H]OC(C([H])([H])[H])(C([H])([H])[H])C1(C([H])([H])[H])N([H])C1([H])[H],0.2631007,0.2681474,0.00322944,0.01111736,0.25613218,0.27978373,0.00120934,0.00354353,0.25613218,0.27978373,0.00120934,0.00354353,0.26495896,0.27084253,0.003,0.0075
+[H]OC(C([H])([H])[H])(C([H])([H])[H])C1(C([H])([H])[H])OC1([H])[H],0.28341403,0.29307644,0.0067121,0.02209775,0.29347092,0.30625598,0.0052904,0.00723056,0.29347092,0.30625598,0.0052904,0.00723056,0.28869903,0.30036326,0.003,0.0167
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+[H]OC1([H])C([H])([H])C1([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],0.26416789,0.28461914,0.00510455,0.01241714,0.27642106,0.29001318,0.00019821,0.00927128,0.27642106,0.29001318,0.00019821,0.00927128,0.26258128,0.28204372,0.0023,0.0112
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+[H]C([H])([H])OC1([H])C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],0.26691549,0.29314972,0.02088307,0.00677858,0.27943628,0.29587095,0.02099177,0.00277297,0.27943628,0.29587095,0.02099177,0.00277297,0.27435576,0.29746374,0.0201,0.0017
+[H]OC1(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])OC([H])([H])[H],0.26642381,0.27176583,0.01201374,0.01488029,0.27905673,0.28322593,0.00531557,0.01647392,0.27905673,0.28322593,0.00531557,0.01647392,0.26771516,0.27885021,0.0086,0.0149
+[H]C([H])([H])OC1([H])C([H])([H])OC1(C([H])([H])[H])C([H])([H])[H],0.26695739,0.26862213,0.00338108,0.01017487,0.27496559,0.28256544,0.00622176,0.01375421,0.27496559,0.28256544,0.00622176,0.01375421,0.27494375,0.27770363,0.0059,0.0149
+[H]C1=C([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])OC1([H])[H],0.2445527,0.26652005,0.00930101,0.00701497,0.23462045,0.26804914,0.01335451,0.19915849,0.23462045,0.26804914,0.01335451,0.19915849,0.25071492,0.26350369,0.023,0.1993
+[H]C1=C([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C1([H])[H],0.2699317,0.28330381,0.05479447,0.21936767,0.26398326,0.27455119,0.12496122,0.14453035,0.26398326,0.27455119,0.12496122,0.14453035,0.25796189,0.26698017,0.1239,0.1453
+[H]C1=NC([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])O1,0.2318945,0.26870809,0.00847459,0.10458381,0.22185167,0.27084003,0.00754164,0.10165303,0.22185167,0.27084003,0.00754164,0.10165303,0.22350572,0.2680459,0.0065,0.1205
+[H]C1=NC([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])O1,0.22582395,0.26292301,0.00569716,0.09853687,0.21616082,0.26345854,0.00580019,0.09216499,0.21616082,0.26345854,0.00580019,0.09216499,0.21810725,0.26087611,0.005,0.0981
+[H]OC1(C([H])([H])[H])C([H])([H])C([H])=C([H])C([H])([H])C1([H])[H],0.26167786,0.26848575,0.01194596,0.02351002,0.26026727,0.26216681,0.04524167,0.00079782,0.26026727,0.26216681,0.04524167,0.00079782,0.25581205,0.26519416,0.0444,0.2159
+[H]OC1(C([H])([H])[H])C([H])([H])N=C([H])OC1([H])[H],0.22894566,0.26056135,0.00709489,0.06358677,0.21882235,0.25914436,0.00720758,0.05630599,0.21882235,0.25914436,0.00720758,0.05630599,0.22079362,0.25929222,0.0064,0.074
+[H]C1=C([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H],0.27096237,0.28163336,0.0829646,0.33013454,0.26564204,0.27345946,0.23997283,0.11692832,0.26564204,0.27345946,0.23997283,0.11692832,0.25951271,0.26734032,0.2082,0.1733
+[H]C1=NC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])O1,0.22957614,0.26969435,0.00976747,0.12777732,0.21948212,0.27074229,0.00849731,0.13661731,0.21948212,0.27074229,0.00849731,0.13661731,0.22126769,0.26808265,0.0073,0.1498
+[H]C1=C([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OC1([H])[H],0.24384971,0.27111267,0.01245081,0.02179507,0.2326841,0.26662797,0.01229992,0.30270002,0.2326841,0.26662797,0.01229992,0.30270002,0.24815717,0.26251881,0.0193,0.299
+[H]C1=C([H])C(C([H])([H])[H])(C([H])([H])[H])OC([H])([H])C1([H])[H],0.24286123,0.26894205,0.00982352,0.00570514,0.2327606,0.26758754,0.0108194,0.25128274,0.2327606,0.26758754,0.0108194,0.25128274,0.24925597,0.26338609,0.0168,0.3016
+[H]OC1(C([H])([H])[H])C([H])=C([H])C([H])([H])C([H])([H])C1([H])[H],0.24992032,0.27292014,0.04174775,0.00304713,0.23609414,0.26348173,0.01717673,0.1493226,0.23609414,0.26348173,0.01717673,0.1493226,0.24937725,0.26180219,0.1044,0.2168
+[H]OC1(C([H])([H])[H])C([H])=C([H])C([H])([H])OC1([H])[H],0.23390556,0.26430775,0.01757883,0.01361964,0.21845931,0.25902043,0.01527192,0.03818075,0.21845931,0.25902043,0.01527192,0.03818075,0.23591229,0.26413945,0.0204,0.2754
+[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.31198759,0.31599599,0.01467985,0.01692453,0.3152697,0.3208124,0.00750077,0.01546264,0.3152697,0.3208124,0.00750077,0.01546264,0.310326,0.31526511,0.0077,0.014
+[H]C([H])([H])C1(C([H])([H])[H])OC([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.26223861,0.28821852,0.01100686,0.04119441,0.27524259,0.30149767,0.00391332,0.0304582,0.27524259,0.30149767,0.00391332,0.0304582,0.27626305,0.29969075,0.0057,0.0308
+[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])OC([H])([H])C([H])([H])C1([H])[H],0.2652646,0.2944412,0.02281699,0.02886085,0.27708121,0.30381747,0.01554979,0.03609304,0.27708121,0.30381747,0.01554979,0.03609304,0.27610503,0.30254985,0.0209,0.0379
+[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C([H])([H])OC([H])([H])C1([H])[H],0.26944294,0.28885695,0.01445756,0.05451314,0.27836401,0.29807778,0.01142673,0.05293692,0.27836401,0.29807778,0.01142673,0.05293692,0.27878773,0.296839,0.0089,0.0457
+[H]C1([H])OC([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])O1,0.28277846,0.2885168,0.01619238,0.01035495,0.29271722,0.29492163,0.00142931,0.01669557,0.29271722,0.29492163,0.00142931,0.01669557,0.29547928,0.29576225,0.0137,0.0045
+[H]C1([H])OC([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])O1,0.27828309,0.29549685,0.01184049,0.08044296,0.28938125,0.30245881,0.01620214,0.04557774,0.28938125,0.30245881,0.01620214,0.04557774,0.28891585,0.30292469,0.0152,0.0664
+[H]OC1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.26127576,0.30806578,0.01368779,0.03308632,0.27332405,0.31058068,0.00618483,0.02006962,0.27332405,0.31058068,0.00618483,0.02006962,0.26481564,0.30580951,0.009,0.0238
+[H]OC1(C([H])([H])[H])C([H])([H])OC([H])([H])C([H])([H])C1([H])[H],0.2653151,0.28957523,0.01133251,0.0364463,0.27545823,0.3008637,0.01074266,0.01534002,0.27545823,0.3008637,0.01074266,0.01534002,0.27247052,0.29553807,0.0094,0.0293
+[H]OC1(C([H])([H])[H])C([H])([H])C([H])([H])OC([H])([H])C1([H])[H],0.25798716,0.2752564,0.01783574,0.00919936,0.26534928,0.28465013,0.01059816,0.00587739,0.26534928,0.28465013,0.01059816,0.00587739,0.26286425,0.28145573,0.0099,0.0063
+[H]OC1(C([H])([H])[H])C([H])([H])OC([H])([H])OC1([H])[H],0.27191792,0.29374411,0.01324479,0.00637818,0.27917106,0.30180269,0.01203989,0.00319436,0.27917106,0.30180269,0.01203989,0.00319436,0.27862971,0.29883081,0.0127,0.0055
+[H]C#CC1([H])C([H])(O[H])C1(C([H])([H])[H])C([H])([H])[H],0.24869964,0.26160792,0.00315352,0.03709217,0.22882735,0.24143493,0.00174559,0.02384575,0.22882735,0.24143493,0.00174559,0.02384575,0.22569598,0.23906906,0.0012,0.0296
+[H]OC1([H])C([H])(C#N)C1(C([H])([H])[H])C([H])([H])[H],0.26986716,0.28279909,0.01740726,0.01955348,0.251195,0.2663367,0.00365678,0.07357654,0.251195,0.2663367,0.00365678,0.07357654,0.2534601,0.26732562,0.0037,0.065
+[H]N([H])C1([H])C([H])(C#N)C1(N([H])[H])C([H])([H])[H],0.24536982,0.25681809,0.01031539,0.04511085,0.23202289,0.24101258,0.0146087,0.00243716,0.23202289,0.24101258,0.0146087,0.00243716,0.24182894,0.25140581,0.013,0.0152
+[H]OC1([H])C([H])(C#N)C1(N([H])[H])C([H])([H])[H],0.25975297,0.27158031,0.04589862,0.02021459,0.24770456,0.25423667,0.00508119,0.06562419,0.24770456,0.25423667,0.00508119,0.06562419,0.25228044,0.25888797,0.0144,0.022
+[H]OC1(C([H])([H])[H])C([H])(C#N)C1([H])N([H])[H],0.24668999,0.26082807,0.00043609,0.00398345,0.22876717,0.24524206,0.00024302,0.07825231,0.22876717,0.24524206,0.00024302,0.07825231,0.2370846,0.24855774,0.0002,0.0066
+[H]C#CC1([H])C([H])(O[H])C1(O[H])C([H])([H])[H],0.25041565,0.25781485,0.00824783,0.00260217,0.2299075,0.24036994,0.0044831,0.00954111,0.2299075,0.24036994,0.0044831,0.00954111,0.22762165,0.23935571,0.0029,0.0187
+[H]OC1([H])C([H])(C#N)C1(O[H])C([H])([H])[H],0.27131792,0.27484629,0.00664623,0.02581378,0.25394621,0.26334583,0.01035248,0.01192365,0.25394621,0.26334583,0.01035248,0.01192365,0.25657277,0.26653183,0.0093,0.0094
+[H]C#CC1([H])C([H])(C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H],0.24917689,0.26498078,0.00061484,0.05770327,0.2307531,0.24561235,0.00025284,0.03201011,0.2307531,0.24561235,0.00025284,0.03201011,0.22579888,0.24005394,0.0002,0.0301
+[H]C#CC1([H])C([H])(C([H])([H])[H])C1(O[H])C([H])([H])[H],0.2455082,0.25833379,0.00098118,0.00535313,0.22665969,0.24319991,0.00039985,0.04576929,0.22665969,0.24319991,0.00039985,0.04576929,0.22344692,0.23854355,0.0003,0.0366
+[H]C([H])([H])C1([H])C([H])(C#N)C1(C([H])([H])[H])C([H])([H])[H],0.279163,0.29260147,0.00374978,0.04742673,0.25756808,0.27349295,0.00038809,0.04197275,0.25756808,0.27349295,0.00038809,0.04197275,0.25664994,0.27295194,0.0005,0.0543
+[H]OC1(C([H])([H])[H])C([H])(C#N)C1([H])C([H])([H])[H],0.26552282,0.27456007,0.00578935,0.00424144,0.2485515,0.26685853,0.00104518,0.08158699,0.2485515,0.26685853,0.00104518,0.08158699,0.25106037,0.26508391,0.0012,0.0196
+[H]C#CC1([H])N(C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H],0.23206663,0.24280918,0.05101494,0.07843476,0.21625272,0.22851296,0.03097701,0.06026575,0.21625272,0.22851296,0.03097701,0.06026575,0.21901495,0.2327739,0.0221,0.0534
+[H]C([H])([H])N1C([H])(C#N)C1(C([H])([H])[H])C([H])([H])[H],0.24138444,0.25191224,0.07671358,0.02286858,0.22436133,0.2378859,0.04417779,0.02835628,0.22436133,0.2378859,0.04417779,0.02835628,0.23359341,0.24928537,0.0528,0.0321
+[H]OC1([H])C([H])(C([H])=O)C1(C([H])([H])[H])C([H])([H])[H],0.16000345,0.24018466,9.581e-05,0.16474439,0.15453718,0.22733054,0.00013764,0.13950459,0.15453718,0.22733054,0.00013764,0.13950459,0.15582449,0.23487596,0.0,0.1568
+[H]OC1([H])C([H])(C([H])=O)C1(O[H])C([H])([H])[H],0.15955106,0.24338156,0.00019138,0.09833072,0.15396309,0.22049356,0.00027443,0.01731338,0.15396309,0.22049356,0.00027443,0.01731338,0.15504908,0.23723894,0.0001,0.09
+[H]C(=O)C1([H])C([H])(C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H],0.16151178,0.25606875,7.61e-05,0.26375281,0.15607223,0.24067571,9.508e-05,0.05004249,0.15607223,0.24067571,9.508e-05,0.05004249,0.15745983,0.24961612,0.0,0.2227
+[H]OC1(C([H])([H])[H])C([H])(C([H])=O)C1([H])C([H])([H])[H],0.16111822,0.24230907,0.00017691,0.24687558,0.15565019,0.22979922,0.00017012,0.17672332,0.15565019,0.22979922,0.00017012,0.17672332,0.15697474,0.23902129,0.0001,0.2131
+[H]C(=O)N1C([H])(C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H],0.19533597,0.24158703,0.00444701,0.24223439,0.19141229,0.25122011,0.00223958,0.20591276,0.19141229,0.25122011,0.00223958,0.20591276,0.19154851,0.2479624,0.0024,0.2055
+[H]C(=O)C1([H])N(C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H],0.15079859,0.18710923,0.00489948,0.10700925,0.14572795,0.1783044,0.00591394,0.06825039,0.14572795,0.1783044,0.00591394,0.06825039,0.14852607,0.18953465,0.0024,0.0859
+[H]OC([H])([H])C1([H])C([H])(O[H])C1(C([H])([H])[H])C([H])([H])[H],0.25683124,0.27254797,0.02701142,0.0220726,0.26207983,0.27738488,0.02462554,0.02433389,0.26207983,0.27738488,0.02462554,0.02433389,0.25746577,0.27018839,0.021,0.0281
+[H]OC([H])([H])C1([H])C([H])(O[H])C1(O[H])C([H])([H])[H],0.25359957,0.26357613,0.01446134,0.00689809,0.25534417,0.27209243,0.01186616,0.00196225,0.25534417,0.27209243,0.01186616,0.00196225,0.25305953,0.26176177,0.0111,0.0034
+[H]OC([H])([H])C1([H])C([H])(C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H],0.26426898,0.27859099,0.02104906,0.00697177,0.27113279,0.28432944,0.0145448,0.00313487,0.27113279,0.28432944,0.0145448,0.00313487,0.26448857,0.27696129,0.0156,0.0056
+[H]OC([H])([H])C1([H])C([H])(C([H])([H])[H])C1(O[H])C([H])([H])[H],0.25597026,0.26479273,0.00706503,0.00910585,0.26551536,0.27591814,0.0052754,0.00359768,0.26551536,0.27591814,0.0052754,0.00359768,0.25546294,0.26398143,0.0053,0.0044
+[H]C([H])([H])C([H])([H])C1([H])C([H])(C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H],0.27264818,0.2788508,0.01886462,0.00961794,0.28089945,0.28615509,0.01792476,0.00559102,0.28089945,0.28615509,0.01792476,0.00559102,0.27365753,0.27893105,0.0198,0.0054
+[H]OC1([H])C([H])(C([H])([H])C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H],0.24939483,0.27067703,0.00344476,0.00989258,0.25766695,0.27546824,0.00363433,0.01109238,0.25766695,0.27546824,0.00363433,0.01109238,0.24889216,0.2698944,0.0018,0.01
+[H]OC1([H])C([H])(C([H])([H])C([H])([H])[H])C1(O[H])C([H])([H])[H],0.23587395,0.2606982,0.00270508,0.00484088,0.24750383,0.26933218,0.00476182,0.00126042,0.24750383,0.26933218,0.00476182,0.00126042,0.23591964,0.25968911,0.0033,0.0019
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+[H]OC1(C([H])([H])[H])C(=O)N([H])C([H])([H])C1([H])[H],0.2182924,0.26566754,0.00150366,0.08845361,0.21473062,0.26315899,0.00269652,0.00680176,0.21473062,0.26315899,0.00269652,0.00680176,0.21531797,0.26805325,0.0016,0.0057
+[H]N=C1OC([H])([H])C([H])([H])C1(O[H])C([H])([H])[H],0.25512941,0.27794387,0.01016821,0.19357086,0.24721578,0.25771166,0.01234417,0.00270675,0.24721578,0.25771166,0.01234417,0.00270675,0.24891788,0.27660482,0.0082,0.0038
+[H]OC1(C([H])([H])[H])C(=O)OC([H])([H])C1([H])[H],0.21926326,0.28071397,0.00177591,0.00626077,0.21258402,0.25295079,0.00301472,0.00370623,0.21258402,0.25295079,0.00301472,0.00370623,0.21410524,0.27290417,0.0018,0.0037
+[H]OC1(C([H])([H])[H])C(=O)C([H])([H])N([H])C1([H])[H],0.14763293,0.2185182,0.00026069,0.00446812,0.13977902,0.19403119,0.00027884,0.00380882,0.13977902,0.19403119,0.00027884,0.00380882,0.14526273,0.2149321,0.0002,0.0033
+[H]OC1(C([H])([H])[H])C(=O)C([H])([H])OC1([H])[H],0.15933224,0.22176389,0.00018141,0.0107353,0.15413654,0.19961858,0.00019269,0.01139039,0.15413654,0.19961858,0.00019269,0.01139039,0.15683142,0.2218961,0.0002,0.012
+[H]OC1(C([H])([H])[H])C(C([H])([H])[H])=C([H])C([H])([H])C1([H])[H],0.26400387,0.26749299,0.01416537,0.0478939,0.2508813,0.26086121,0.01609843,0.29568438,0.2508813,0.26086121,0.01609843,0.29568438,0.25588188,0.25836981,0.2903,0.0088
+[H]C1=C(C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])OC1([H])[H],0.23503139,0.25465107,0.07997677,0.00161532,0.22495264,0.26151,0.09230447,8.813e-05,0.22495264,0.26151,0.09230447,8.813e-05,0.23905436,0.25613177,0.1703,0.0007
+[H]OC1([H])C([H])=C([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],0.24191535,0.27228604,0.03485905,0.18246075,0.23064614,0.26029671,0.03037206,0.1570388,0.23064614,0.26029671,0.03037206,0.1570388,0.23935571,0.26000883,0.0804,0.1288
+[H]OC1([H])C([H])=C([H])C([H])([H])C1(O[H])C([H])([H])[H],0.2345748,0.26822346,0.02569875,0.01689515,0.21932881,0.25941875,0.01823014,0.18174107,0.21932881,0.25941875,0.01823014,0.18174107,0.23363016,0.25802436,0.0552,0.1641
+[H]OC1(C([H])([H])[H])C([H])([H])C([H])=C([H])C1([H])C([H])([H])[H],0.26395388,0.2678931,0.0205007,0.19458777,0.25096681,0.25849628,0.04122443,0.17039266,0.25096681,0.25849628,0.04122443,0.17039266,0.25150871,0.26717127,0.2139,0.0142
+[H]C1=NC([H])(C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])O1,0.24506071,0.25502408,0.00843106,0.1184034,0.23672067,0.25858559,0.00647775,0.10880611,0.23672067,0.25858559,0.00647775,0.10880611,0.23775344,0.25597743,0.0053,0.1175
+[H]OC1([H])C([H])([H])C([H])=C([H])C1(C([H])([H])[H])C([H])([H])[H],0.26185378,0.26909674,0.00412832,0.03076384,0.24229692,0.26096931,0.0038482,0.23088549,0.24229692,0.26096931,0.0038482,0.23088549,0.25554011,0.26301492,0.2384,0.0026
+[H]C1=C([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])(C([H])([H])[H])C1([H])[H],0.27010136,0.27713329,0.20472869,0.07705363,0.25931145,0.27313532,0.22037403,0.01979558,0.25931145,0.27313532,0.22037403,0.01979558,0.25541149,0.26858979,0.2404,0.0236
+[H]OC1(C([H])([H])[H])C([H])=C([H])C([H])([H])C1([H])C([H])([H])[H],0.26054222,0.2692697,0.02174459,0.0258718,0.24472035,0.26269752,0.00947905,0.19772632,0.24472035,0.26269752,0.00947905,0.19772632,0.25711666,0.26376093,0.1606,0.0791
+[H]C1=NC(C([H])([H])[H])(C([H])([H])[H])C([H])(C([H])([H])[H])O1,0.24439241,0.25638903,0.01346758,0.11416532,0.23597738,0.25818739,0.00755224,0.10789415,0.23597738,0.25818739,0.00755224,0.10789415,0.2369523,0.25614647,0.0071,0.1157
+[H]OC1([H])C([H])([H])C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],0.2603487,0.30264972,0.00506798,0.01140138,0.27473137,0.30049206,0.00225376,0.00379076,0.27473137,0.30049206,0.00225376,0.00379076,0.2614494,0.30457106,0.0033,0.0084
+[H]OC1([H])C([H])([H])OC([H])([H])C1(C([H])([H])[H])C([H])([H])[H],0.26546889,0.2717092,0.0219919,0.00877576,0.2712765,0.28406248,0.02411652,0.00148076,0.2712765,0.28406248,0.02411652,0.00148076,0.26835827,0.27682532,0.01,0.0217
+[H]OC1([H])C([H])([H])C([H])([H])OC1(C([H])([H])[H])C([H])([H])[H],0.26175619,0.26551584,0.00224878,0.00530587,0.27081399,0.27930654,0.001024,0.00176172,0.27081399,0.27930654,0.001024,0.00176172,0.26424602,0.27494375,0.0025,0.0013
+[H]OC1([H])C([H])([H])C([H])([H])C([H])([H])C1(O[H])C([H])([H])[H],0.26669621,0.26795477,0.0104078,0.0071882,0.2790258,0.28041383,0.00528551,0.00297221,0.2790258,0.28041383,0.00528551,0.00297221,0.26781438,0.26913001,0.0014,0.0102
+[H]OC1([H])C([H])([H])OC([H])([H])C1(O[H])C([H])([H])[H],0.26501671,0.27205121,0.01746832,0.01792465,0.26873348,0.28088405,0.02195915,0.00764513,0.26873348,0.28088405,0.02195915,0.00764513,0.26748731,0.27239702,0.0128,0.0109
+[H]C([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],0.31230129,0.32971488,0.01019164,0.01476531,0.31728914,0.32851686,0.00569289,0.00343087,0.31728914,0.32851686,0.00569289,0.00343087,0.31242071,0.32358516,0.007,0.0029
+[H]OC1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1([H])C([H])([H])[H],0.2628265,0.30068071,0.01460505,0.00736433,0.27582785,0.30228577,0.0072844,0.00439145,0.27582785,0.30228577,0.0072844,0.00439145,0.26615699,0.30479523,0.0098,0.0045
+[H]C([H])([H])C1([H])C([H])([H])C([H])([H])OC1(C([H])([H])[H])C([H])([H])[H],0.25644491,0.28370147,0.00183975,0.03998545,0.2685377,0.29601483,0.00109932,0.02665503,0.2685377,0.29601483,0.00109932,0.02665503,0.26998627,0.29718077,0.0007,0.0374
+[H]C([H])([H])C1([H])C([H])([H])OC([H])([H])C1(C([H])([H])[H])C([H])([H])[H],0.26265836,0.28193717,0.02202789,0.000648,0.26891311,0.29631221,0.01753851,0.0086268,0.26891311,0.29631221,0.01753851,0.0086268,0.27166571,0.28882397,0.0238,0.0006
+[H]OC1(C([H])([H])[H])C([H])([H])OC([H])([H])C1([H])C([H])([H])[H],0.2583891,0.27297836,0.00917289,0.02211229,0.26615086,0.28602268,0.00418744,0.01890754,0.26615086,0.28602268,0.00418744,0.01890754,0.26285322,0.28069502,0.007,0.0198
+[H]C([H])([H])C1([H])OC([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],0.25857614,0.28984181,0.02358363,0.0148887,0.26959892,0.2992135,0.01829121,0.01571404,0.26959892,0.2992135,0.01829121,0.01571404,0.26936153,0.29982305,0.0234,0.0108
+[H]OC1(C([H])([H])[H])C([H])([H])C([H])([H])OC1([H])C([H])([H])[H],0.26463596,0.27029481,0.00590854,0.03080987,0.27538082,0.28448542,0.00338945,0.02034684,0.27538082,0.28448542,0.00338945,0.02034684,0.26874414,0.27819607,0.0074,0.0223
+[H]OC1([H])C([H])([H])C(=O)C1(C([H])([H])[H])C([H])([H])[H],0.1579813,0.25086731,0.00034566,0.00287799,0.15323888,0.22529442,0.00036345,0.00096571,0.15323888,0.22529442,0.00036345,0.00096571,0.15448314,0.24730091,0.0003,0.0021
+[H]OC1([H])C([H])([H])C(=O)C1(O[H])C([H])([H])[H],0.15503213,0.22904627,0.00049693,0.00099056,0.14906183,0.20360714,0.00053408,0.00070782,0.14906183,0.20360714,0.00053408,0.00070782,0.15166447,0.22573641,0.0004,0.0008
+[H]C([H])([H])C1([H])C([H])([H])C(=O)C1(C([H])([H])[H])C([H])([H])[H],0.15964416,0.25440799,0.00028234,0.01692101,0.15464732,0.25168515,0.00030629,0.00254945,0.15464732,0.25168515,0.00030629,0.00254945,0.15577672,0.26308842,0.0003,0.0027
+[H]N1C(=O)C(C([H])([H])[H])(C([H])([H])[H])C1([H])C([H])([H])[H],0.22205404,0.26261873,0.00181606,0.01102884,0.21716585,0.27536901,0.00237958,0.00857033,0.21716585,0.27536901,0.00237958,0.00857033,0.21633593,0.2682811,0.0017,0.0009
+[H]OC1(C([H])([H])[H])C(=O)N([H])C1([H])C([H])([H])[H],0.21336793,0.26236137,0.00133629,0.04083098,0.20762562,0.27168631,0.00177645,0.03559115,0.20762562,0.27168631,0.00177645,0.03559115,0.20826578,0.26711982,0.0012,0.0393
+[H]N=C1OC([H])(C([H])([H])[H])C1(O[H])C([H])([H])[H],0.24758152,0.27240244,0.00942691,0.16655828,0.23751484,0.26808801,0.01025611,0.00174864,0.23751484,0.26808801,0.01025611,0.00174864,0.24061621,0.2764762,0.0077,0.1464
+[H]C([H])([H])C1([H])OC(=O)C1(C([H])([H])[H])C([H])([H])[H],0.22366052,0.28750895,0.001876,0.0948444,0.21632129,0.29240808,0.00263923,0.04090468,0.21632129,0.29240808,0.00263923,0.04090468,0.2166777,0.29559687,0.0019,0.0706
+[H]N([H])C1(C([H])([H])[H])C(=O)OC1([H])C([H])([H])[H],0.22260502,0.25522035,0.00113754,0.01962719,0.21487976,0.23279392,0.00217625,0.00010973,0.21487976,0.23279392,0.00217625,0.00010973,0.21595006,0.24848056,0.0012,0.0077
+[H]OC1(C([H])([H])[H])C(=O)OC1([H])C([H])([H])[H],0.21356641,0.27011264,0.00145265,0.00918918,0.2044564,0.26835659,0.00255829,0.00106904,0.2044564,0.26835659,0.00255829,0.00106904,0.20709715,0.27141582,0.0015,0.0061
+[H]OC1([H])C([H])([H])C([H])(O[H])C1(C([H])([H])[H])C([H])([H])[H],0.25631146,0.25970083,0.00435679,0.00293245,0.26771995,0.27611483,0.0012353,0.0022094,0.26771995,0.27611483,0.0012353,0.0022094,0.25684838,0.25975893,0.002,0.0024
+[H]OC1([H])C([H])([H])C([H])(O[H])C1(O[H])C([H])([H])[H],0.25844838,0.26286795,0.00628716,0.00322838,0.26852879,0.27655425,0.00219635,0.00151341,0.26852879,0.27655425,0.00219635,0.00151341,0.25849843,0.26251513,0.0034,0.0023
+[H]C([H])([H])C1([H])C([H])([H])C([H])(C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H],0.29526589,0.29904371,0.00038598,0.00205574,0.30373373,0.30689927,0.00022222,0.00383296,0.30373373,0.30689927,0.00022222,0.00383296,0.29792678,0.30073075,0.0007,0.0038
+[H]OC1(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])C1([H])C([H])([H])[H],0.25746732,0.29219431,0.01086781,0.00670403,0.26964744,0.29559561,0.00514884,0.00371491,0.26964744,0.29559561,0.00514884,0.00371491,0.26025872,0.29569242,0.0074,0.0052
+[H]OC1([H])C([H])([H])C([H])(C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H],0.26165656,0.28944701,0.00614078,0.00410904,0.27132269,0.29156975,0.00287624,0.00255814,0.27132269,0.29156975,0.00287624,0.00255814,0.26377563,0.29168307,0.0046,0.0037
+[H]OC1([H])C([H])([H])C([H])(C([H])([H])[H])C1(O[H])C([H])([H])[H],0.24998658,0.26857512,0.00609482,0.01150872,0.25662563,0.28000932,0.00379625,0.00170722,0.25662563,0.28000932,0.00379625,0.00170722,0.25273614,0.26928068,0.004,0.0077
+[H]C([H])([H])C1([H])OC([H])(C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H],0.26141426,0.27949425,0.01911586,0.00659882,0.27334667,0.29384237,0.00931953,0.01933444,0.27334667,0.29384237,0.00931953,0.01933444,0.2765056,0.28977946,0.0198,0.0029
+[H]OC1(C([H])([H])[H])C([H])(C([H])([H])[H])OC1([H])C([H])([H])[H],0.26023157,0.26878861,0.00818833,0.00217653,0.26794482,0.2783943,0.00150057,0.00239824,0.26794482,0.2783943,0.00150057,0.00239824,0.26454369,0.27951904,0.0064,0.0003
+[H]C#CC([H])([H])C(=O)C([H])([H])C#N,0.17496269,0.25910424,3.83e-06,0.00256535,0.16908138,0.22091596,6.17e-06,0.0094278,0.16908138,0.22091596,6.17e-06,0.0094278,0.16922697,0.2396938,0.0,0.0001
+[H]C#CC([H])([H])C(=N[H])N([H])C([H])=O,0.18725326,0.22824017,0.004053,0.00633021,0.17795648,0.21662305,0.00404332,0.00223113,0.17795648,0.21662305,0.00404332,0.00223113,0.18261842,0.2207826,0.0038,0.0028
+[H]N=C(N([H])C([H])=O)C([H])([H])C#N,0.18937065,0.22935588,0.00339541,0.00300124,0.18012935,0.21866057,0.00336958,0.00148831,0.18012935,0.21866057,0.00336958,0.00148831,0.18398182,0.22104719,0.0032,0.0018
+[H]N=C(OC([H])=O)C([H])([H])C#N,0.21074255,0.2341712,0.00157364,0.00504673,0.20173764,0.22390269,0.00189824,0.00314846,0.20173764,0.22390269,0.00189824,0.00314846,0.20265048,0.22671394,0.0015,0.0034
+[H]C#CC([H])([H])C(=O)N([H])C([H])=N[H],0.19818709,0.22559365,2.2e-06,0.00329235,0.19031779,0.21468074,3.91e-06,0.00268466,0.19031779,0.21468074,3.91e-06,0.00268466,0.19514627,0.21911785,0.0,0.0022
+[H]N=C([H])N([H])C(=O)C([H])([H])C#N,0.18829592,0.22328496,3.6e-07,0.00317386,0.17767135,0.21371973,1.137e-05,0.00312124,0.17767135,0.21371973,1.137e-05,0.00312124,0.18186506,0.21546497,0.0,0.0021
+[H]C#CC([H])([H])C(=O)OC([H])=N[H],0.21394268,0.23213271,9.71e-06,0.00361312,0.20312761,0.22298476,5.52e-06,0.0033874,0.20312761,0.22298476,5.52e-06,0.0033874,0.20763001,0.2244465,0.0,0.0026
+[H]N=C([H])OC(=O)C([H])([H])C#N,0.21426936,0.231647,3.183e-05,0.00354205,0.20315146,0.2229236,6.259e-05,0.00304329,0.20315146,0.2229236,6.259e-05,0.00304329,0.20763369,0.22384382,0.0,0.0025
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+[H]C([H])([H])N(C([H])([H])C#N)C([H])([H])C([H])([H])C([H])([H])[H],0.23419161,0.26501832,0.02794755,0.04223637,0.22134765,0.24749345,0.0038702,0.01559167,0.22134765,0.24749345,0.0038702,0.01559167,0.23405645,0.26306637,0.0096,0.0479
+[H]C#CC([H])([H])C([H])(OC([H])([H])C([H])([H])[H])C([H])([H])[H],0.26972663,0.27155042,0.00317519,0.00927755,0.2485614,0.26016051,0.00015451,0.00502804,0.2485614,0.26016051,0.00015451,0.00502804,0.24150922,0.25171818,0.0,0.0028
+[H]C([H])([H])C([H])([H])OC([H])(C([H])([H])[H])C([H])([H])C#N,0.27355938,0.30200789,0.01206149,0.00903663,0.27304995,0.28639555,0.00722078,0.00192345,0.27304995,0.28639555,0.00722078,0.00192345,0.28001516,0.28258394,0.006,0.0053
+[H]OC([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C#N,0.24263878,0.27376918,0.02288998,0.03272532,0.23189616,0.25378928,0.00440587,0.00827075,0.23189616,0.25378928,0.00440587,0.00827075,0.24370683,0.2696592,0.0088,0.0295
+[H]C#CC([H])([H])C([H])(C([H])([H])[H])C([H])([H])OC([H])([H])[H],0.27055087,0.27236686,0.00420291,0.0373429,0.24921651,0.26047008,2.92e-06,0.00417261,0.24921651,0.26047008,2.92e-06,0.00417261,0.24223318,0.2519056,0.0,0.0025
+[H]C([H])([H])OC([H])([H])C([H])(C([H])([H])[H])C([H])([H])C#N,0.27333349,0.30308635,0.04077638,0.00119399,0.27752108,0.28691367,0.02173389,0.00306353,0.27752108,0.28691367,0.02173389,0.00306353,0.27842391,0.28197757,0.0389,0.0022
+[H]C#CC([H])([H])C([H])(O[H])C([H])([H])OC([H])([H])[H],0.26932766,0.27207116,0.00010772,0.00194038,0.24734354,0.25835417,0.00016838,0.00691888,0.24734354,0.25835417,0.00016838,0.00691888,0.24086978,0.25077005,0.0001,0.0028
+[H]OC([H])(C([H])([H])C#N)C([H])([H])OC([H])([H])[H],0.28105329,0.29576461,0.0279834,0.01304648,0.28358292,0.2874352,0.00151205,0.00402239,0.28358292,0.2874352,0.00151205,0.00402239,0.28107354,0.28460515,0.0003,0.0251
+[H]C#CC([H])([H])C([H])(O[H])C([H])([H])C([H])([H])O[H],0.26889294,0.26969827,0.00078324,0.00010005,0.24738909,0.25729653,3.717e-05,0.01082076,0.24738909,0.25729653,3.717e-05,0.01082076,0.24097268,0.25016736,0.0,0.0045
+[H]OC([H])([H])C([H])([H])C([H])(O[H])C([H])([H])C#N,0.26988742,0.2739232,0.0008513,0.00536939,0.27460132,0.28065218,0.00269967,0.001017,0.27460132,0.28065218,0.00269967,0.001017,0.26633706,0.27353625,0.0003,0.001
+[H]OC([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C([H])=O,0.16185326,0.26712876,0.00012613,0.0006127,0.15631647,0.24313521,8.701e-05,0.00021847,0.15631647,0.24313521,8.701e-05,0.00021847,0.15669545,0.2640292,0.0001,0.0002
+[H]N=C([H])OC([H])(C([H])([H])[H])C([H])([H])C([H])([H])O[H],0.2372761,0.26854944,0.00267871,0.01921112,0.22941534,0.27087408,0.00190672,0.09781554,0.22941534,0.27087408,0.00190672,0.09781554,0.22947381,0.26678173,0.0017,0.0074
+[H]OC([H])([H])C([H])([H])C([H])(OC([H])=O)C([H])([H])[H],0.21711312,0.26959546,0.00104025,0.0072462,0.21146658,0.26358583,0.00129712,0.0113785,0.21146658,0.26358583,0.00129712,0.0113785,0.209552,0.26776661,0.0011,0.0048
+[H]C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H],0.16195223,0.27914974,0.00017553,0.04338967,0.15636653,0.27982272,0.00013763,0.02929321,0.15636653,0.27982272,0.00013763,0.02929321,0.1568204,0.28892687,0.0001,0.0235
+[H]C(=O)N([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H],0.21643574,0.25781555,0.00062378,0.00757028,0.21308036,0.26928098,0.00097219,0.00302738,0.21308036,0.26928098,0.00097219,0.00302738,0.21143724,0.25787369,0.0008,0.0051
+[H]C(=O)OC([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H],0.21785204,0.28626501,0.00094864,0.20606465,0.21234644,0.29240127,0.00119184,0.1223679,0.21234644,0.29240127,0.00119184,0.1223679,0.21031271,0.2900514,0.001,0.1619
+[H]OC([H])(C([H])([H])C([H])=O)C([H])([H])C([H])([H])C([H])([H])[H],0.15908043,0.26100246,0.00025524,0.00376445,0.15347397,0.23960964,0.00037351,0.02543198,0.15347397,0.23960964,0.00037351,0.02543198,0.1539907,0.26016317,0.0002,0.0037
+[H]C(=O)C([H])([H])C([H])(OC([H])([H])C([H])([H])[H])C([H])([H])[H],0.15958701,0.26190529,0.00012117,0.0166604,0.15403836,0.22590123,0.00016763,0.00813774,0.15403836,0.22590123,0.00016763,0.00813774,0.15456766,0.2547647,0.0001,0.0128
+[H]OC([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C([H])=O,0.16151707,0.21420188,0.00010959,0.00073433,0.15516028,0.18239696,7.956e-05,0.00109416,0.15516028,0.18239696,7.956e-05,0.00109416,0.15611481,0.20358391,0.0001,0.001
+[H]C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])OC([H])([H])[H],0.16293676,0.27258559,9.615e-05,0.03651682,0.1573893,0.22992905,5.752e-05,0.0021439,0.1573893,0.22992905,5.752e-05,0.0021439,0.15766196,0.27535167,0.0001,0.0247
+[H]C(=O)N([H])C([H])(C([H])([H])[H])C([H])([H])OC([H])([H])[H],0.21662495,0.26600585,0.00110534,0.21874494,0.21270725,0.27543655,0.00128679,0.1802328,0.21270725,0.27543655,0.00128679,0.1802328,0.21157689,0.2711255,0.0011,0.2192
+[H]N=C([H])OC([H])(C([H])([H])[H])C([H])([H])OC([H])([H])[H],0.23787577,0.27067492,0.00233081,0.23509691,0.22990568,0.25890143,0.00179555,0.0172428,0.22990568,0.25890143,0.00179555,0.0172428,0.230003,0.27105567,0.0015,0.2159
+[H]C(=O)OC([H])(C([H])([H])[H])C([H])([H])OC([H])([H])[H],0.21875128,0.27765732,0.00087829,0.02971849,0.21334101,0.26537508,0.00107636,0.00431936,0.21334101,0.26537508,0.00107636,0.00431936,0.2110477,0.28137488,0.0009,0.0314
+[H]OC([H])(C([H])([H])OC([H])([H])[H])C([H])([H])C([H])=O,0.16468473,0.27639617,0.00017656,0.00387655,0.15892142,0.23902053,0.00017504,0.01393707,0.15892142,0.23902053,0.00017504,0.01393707,0.15932303,0.26917043,0.0001,0.0125
+[H]OC([H])([H])C([H])([H])C([H])(O[H])C([H])([H])C([H])=O,0.15897249,0.26858975,0.00018215,0.00094146,0.15333338,0.23763717,0.0002595,0.01452039,0.15333338,0.23763717,0.0002595,0.01452039,0.1538584,0.26189774,0.0002,0.0027
+[H]OC([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])O[H],0.26530528,0.26534815,7.6e-07,0.00118106,0.27785214,0.27798556,3.014e-05,0.00157727,0.27785214,0.27798556,3.014e-05,0.00157727,0.26228361,0.26234608,0.0,0.0003
+[H]C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H],0.3259121,0.34361863,0.0078321,0.02938661,0.33231164,0.34389079,0.01040978,0.0146051,0.33231164,0.34389079,0.01040978,0.0146051,0.3228024,0.33497745,0.0084,0.0196
+[H]OC([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H],0.26508122,0.31964465,0.00060345,0.01972642,0.27776376,0.30517538,0.00078016,0.00797598,0.27776376,0.30517538,0.00078016,0.00797598,0.26207781,0.3132586,0.0002,0.0144
+[H]C([H])([H])C([H])([H])OC([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H],0.26824862,0.29577527,0.01724231,0.01087185,0.28143951,0.30630529,0.01576555,0.00855422,0.28143951,0.30630529,0.01576555,0.00855422,0.2776779,0.30382137,0.0148,0.0058
+[H]OC([H])(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H],0.2645822,0.31094086,0.01489905,0.00080464,0.2783244,0.31176377,0.00840529,0.00340492,0.2783244,0.31176377,0.00840529,0.00340492,0.26680378,0.31139173,0.0107,0.0012
+[H]OC([H])([H])C([H])([H])C([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[H],0.26618392,0.26736796,0.00292091,0.01308253,0.27906768,0.2800717,0.00104057,0.00825929,0.27906768,0.2800717,0.00104057,0.00825929,0.26284955,0.26892789,0.0003,0.0112
+[H]OC([H])(C([H])([H])OC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H],0.26935464,0.27478722,0.01521367,0.04018313,0.281845,0.28900368,0.00646061,0.05788009,0.281845,0.28900368,0.00646061,0.05788009,0.27033539,0.27973219,0.0107,0.0409
+[H]OC([H])([H])C([H])([H])C([H])(OC([H])([H])C([H])([H])[H])C([H])([H])[H],0.26523705,0.26989928,0.00850531,0.0177286,0.27789404,0.28120248,0.00398755,0.01351163,0.27789404,0.28120248,0.00398755,0.01351163,0.26355146,0.27853049,0.0054,0.0152
+[H]C([H])([H])OC([H])([H])C([H])(OC([H])([H])C([H])([H])[H])C([H])([H])[H],0.27377266,0.27573631,0.04194572,0.01006478,0.28737176,0.28953785,0.04182057,0.0209448,0.28737176,0.28953785,0.04182057,0.0209448,0.2794235,0.28250309,0.0433,0.0086
+[H]OC([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])OC([H])([H])[H],0.26598801,0.27208173,0.00062134,0.03981595,0.27870822,0.28580462,0.00067996,0.05140931,0.27870822,0.28580462,0.00067996,0.05140931,0.26286057,0.27759705,0.0002,0.0407
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+[H]OC([H])(C([H])([H])OC([H])([H])[H])C([H])([H])OC([H])([H])[H],0.27454471,0.27860023,0.03108539,0.02020197,0.2879423,0.29256927,0.04932066,0.02367048,0.2879423,0.29256927,0.04932066,0.02367048,0.27860766,0.2817828,0.033,0.0166
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+[H]C([H])([H])C#CC(=O)N(C([H])([H])[H])C([H])([H])[H],0.1878288,0.21908058,9.048e-05,0.25731769,0.17728894,0.21348128,0.00028954,0.21001107,0.17728894,0.21348128,0.00028954,0.21001107,0.18217376,0.21714441,0.0001,0.0
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+[H]N([H])C(=O)C([H])(C#CC([H])([H])[H])N([H])[H],0.21492552,0.24848646,0.00097573,0.00130829,0.20959698,0.22932313,0.0024921,0.00032192,0.20959698,0.22932313,0.0024921,0.00032192,0.21105505,0.23352726,0.0008,0.0005
+[H]OC([H])(C#CC([H])([H])[H])C(=O)C([H])([H])[H],0.17722315,0.2497597,0.00239284,0.00521147,0.16930434,0.20720678,0.00567473,0.00074336,0.16930434,0.20720678,0.00567473,0.00074336,0.17238741,0.22530644,0.003,0.0012
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+[H]C([H])([H])C#CC([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H],0.269081,0.27967127,0.00074563,0.00825644,0.24395947,0.25364584,0.00014693,0.00356904,0.24395947,0.25364584,0.00014693,0.00356904,0.24171501,0.25027026,0.0003,0.0017
+[H]OC([H])(C([H])([H])[H])C([H])(C#CC([H])([H])[H])C([H])([H])[H],0.26664194,0.27241928,0.00302846,0.00473696,0.24281372,0.2522516,1.703e-05,0.00175542,0.24281372,0.2522516,1.703e-05,0.00175542,0.2412924,0.24954997,0.0,0.0014
+[H]OC([H])(C#CC([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H],0.25912936,0.26812278,0.0036504,0.02913747,0.23458278,0.24944082,0.0005107,0.00915475,0.23458278,0.24944082,0.0005107,0.00915475,0.23209771,0.24616168,0.0002,0.0089
+[H]OC([H])(C#CC([H])([H])[H])C([H])(O[H])C([H])([H])[H],0.25550317,0.27130492,0.00420015,0.02515054,0.23085591,0.24792029,0.00174976,0.0072147,0.23085591,0.24792029,0.00174976,0.0072147,0.22862858,0.24537892,0.0007,0.0084
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+[H]C([H])([H])OC1([H])C2([H])C([H])([H])C1(C([H])([H])[H])C2([H])[H],0.27510993,0.29337951,0.02562568,0.01290506,0.29157553,0.3097682,0.0297907,0.00651864,0.29157553,0.3097682,0.0297907,0.00651864,0.28250676,0.30179281,0.0258,0.0065
+[H]C([H])([H])OC1([H])C2([H])OC1(C([H])([H])[H])C2([H])[H],0.25606183,0.26634737,0.01131153,0.000919,0.26866152,0.28930803,0.01286313,0.00394572,0.26866152,0.28930803,0.01286313,0.00394572,0.26797608,0.28392529,0.0094,0.0061
+[H]OC12C([H])([H])C([H])(C1([H])[H])C2([H])OC([H])([H])[H],0.27305107,0.27840353,0.00168316,0.01986549,0.29044297,0.29348531,0.00035699,0.02076801,0.29044297,0.29348531,0.00035699,0.02076801,0.27316876,0.28475582,0.002,0.0193
+[H]OC([H])([H])C1([H])C2([H])C([H])([H])C1(O[H])C2([H])[H],0.26699772,0.28350533,0.00424424,0.01190467,0.28236292,0.28843823,0.00512224,0.00146257,0.28236292,0.28843823,0.00512224,0.00146257,0.26723007,0.28222012,0.0037,0.0073
+[H]OC([H])([H])C1([H])N2C([H])([H])C1(O[H])C2([H])[H],0.25171536,0.2674186,0.0861966,0.00044144,0.27587643,0.28437815,0.0485852,0.00286694,0.27587643,0.28437815,0.0485852,0.00286694,0.26186467,0.26789523,0.0585,0.0005
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+[H]OC12C([H])([H])C([H])=C([H])C([H])(C1([H])[H])C2([H])[H],0.25404662,0.26199825,0.07731996,0.08928859,0.24263522,0.25089816,0.03530178,0.12568618,0.24263522,0.25089816,0.03530178,0.12568618,0.24261537,0.26120685,0.1488,0.0164
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+[H]OC12C(=O)C([H])([H])C([H])(C1([H])[H])C2([H])[H],0.17286429,0.24923088,0.000133,0.05940658,0.16791379,0.22657173,0.00015574,0.0314561,0.16791379,0.22657173,0.00015574,0.0314561,0.16953934,0.2462903,0.0001,0.0456
+[H]OC12C(=O)N([H])C([H])(C1([H])[H])C2([H])[H],0.21210494,0.24670439,0.00416601,0.08132422,0.20875714,0.25133999,0.0028114,0.01394779,0.20875714,0.25133999,0.0028114,0.01394779,0.20905956,0.25327268,0.0024,0.0506
+[H]N=C1OC2([H])C([H])([H])C1(O[H])C2([H])[H],0.2602531,0.2938765,0.01042972,0.00589729,0.25247526,0.2676878,0.01086763,0.04717897,0.25247526,0.2676878,0.01086763,0.04717897,0.25337557,0.27826957,0.0085,0.2297
+[H]OC12C(=O)OC([H])(C1([H])[H])C2([H])[H],0.2235838,0.27495691,0.00180537,0.07699504,0.2169449,0.25932438,0.00246034,0.02007162,0.2169449,0.25932438,0.00246034,0.02007162,0.21803742,0.27627775,0.0017,0.0181
+[H]OC12C(=O)C([H])([H])N(C1([H])[H])C2([H])[H],0.16082224,0.22977101,0.0003859,0.00130186,0.15409262,0.21624461,0.00038875,0.00081889,0.15409262,0.21624461,0.00038875,0.00081889,0.15984487,0.2344607,0.0003,0.0017
+[H]C1=C(C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])C1([H])C2([H])[H],0.23248102,0.24658435,0.10287347,0.01273689,0.22271073,0.25249503,0.09810834,0.00381826,0.22271073,0.25249503,0.09810834,0.00381826,0.21945962,0.24383545,0.1084,0.008
+[H]C1=C(C([H])([H])[H])C2(C([H])([H])[H])OC1([H])C2([H])[H],0.2004441,0.23869957,0.00762266,0.1010798,0.20127927,0.22938362,0.00953132,0.10108411,0.20127927,0.22938362,0.00953132,0.10108411,0.21318284,0.22926434,0.0332,0.0926
+[H]OC12C(C([H])([H])[H])=C([H])C([H])(C1([H])[H])C2([H])[H],0.23429101,0.24327394,0.09597956,0.00637014,0.2231826,0.24068712,0.08649607,0.02535492,0.2231826,0.24068712,0.08649607,0.02535492,0.22147716,0.23830835,0.1094,0.0036
+[H]OC1([H])C([H])([H])C2([H])C([H])([H])C1(C([H])([H])[H])C2([H])[H],0.2624395,0.30913168,0.00311769,0.00500636,0.27970264,0.31231519,0.00133687,0.01437084,0.27970264,0.31231519,0.00133687,0.01437084,0.26336404,0.30924557,0.0019,0.0037
+[H]OC1([H])C([H])([H])C2([H])OC1(C([H])([H])[H])C2([H])[H],0.25893486,0.27183642,0.00661072,0.01492527,0.27369906,0.28598535,0.0044219,0.00787676,0.27369906,0.28598535,0.0044219,0.00787676,0.26354411,0.28343285,0.0021,0.0118
+[H]C([H])([H])C1([H])C([H])([H])C2([H])C([H])([H])C1(C([H])([H])[H])C2([H])[H],0.30951803,0.31478868,0.01132889,0.03821937,0.31983014,0.32244135,0.0060334,0.02139631,0.31983014,0.32244135,0.0060334,0.02139631,0.31181435,0.31455953,0.0073,0.0281
+[H]C([H])([H])C1([H])C([H])([H])C2([H])OC1(C([H])([H])[H])C2([H])[H],0.26237584,0.27286762,0.02332671,0.00032058,0.27963164,0.29473542,0.01270235,0.00135448,0.27963164,0.29473542,0.01270235,0.00135448,0.28260231,0.29186682,0.017,0.0004
+[H]C([H])([H])C1([H])OC2([H])C([H])([H])C1(C([H])([H])[H])C2([H])[H],0.2587012,0.27555483,0.0168902,0.00058361,0.27460655,0.29086988,0.01249994,0.00028656,0.27460655,0.29086988,0.01249994,0.00028656,0.27642843,0.28843811,0.0139,0.0009
+[H]OC12C([H])([H])C([H])(OC1([H])C([H])([H])[H])C2([H])[H],0.25148967,0.25765126,0.00703857,0.0103009,0.26602737,0.2721942,0.00684824,0.00413517,0.26602737,0.2721942,0.00684824,0.00413517,0.25774874,0.26831417,0.0004,0.0132
+[H]OC1([H])C([H])([H])C2([H])C([H])([H])C1(O[H])C2([H])[H],0.26340058,0.27499221,0.00855622,0.01323689,0.27568183,0.28493487,0.00655686,0.00839281,0.27568183,0.28493487,0.00655686,0.00839281,0.26437832,0.27522305,0.0058,0.0101
+[H]OC1([H])C([H])([H])N2C([H])([H])C1(O[H])C2([H])[H],0.23688567,0.2564936,0.01265293,0.00509574,0.24942782,0.26986382,0.00427545,0.00073773,0.24942782,0.26986382,0.00427545,0.00073773,0.24729356,0.26453634,0.009,0.004
+[H]C([H])([H])C1(C([H])([H])[H])C2([H])C([H])([H])C([H])([H])C21C([H])([H])[H],0.26432277,0.27934027,0.01398325,0.01791747,0.27686196,0.29083869,0.01005657,0.01392336,0.27686196,0.29083869,0.01005657,0.01392336,0.2682958,0.28273093,0.0094,0.0162
+[H]OC12C([H])([H])C([H])([H])C1([H])C2(C([H])([H])[H])C([H])([H])[H],0.23973024,0.26858946,0.00507785,0.02209276,0.2544572,0.27989081,0.00355049,0.01501887,0.2544572,0.27989081,0.00355049,0.01501887,0.24025239,0.27347745,0.0023,0.0151
+[H]C([H])([H])C12OC([H])([H])C1([H])C2(C([H])([H])[H])C([H])([H])[H],0.24826879,0.25683127,0.00134284,0.04637591,0.26277001,0.27382105,0.00166267,0.03944178,0.26277001,0.27382105,0.00166267,0.03944178,0.25623467,0.26836195,0.0026,0.0445
+[H]C([H])([H])C1(C([H])([H])[H])C2([H])OC([H])([H])C21C([H])([H])[H],0.24259787,0.2531563,0.01291427,0.01006598,0.25925531,0.26974078,0.01327313,0.00491369,0.25925531,0.26974078,0.01327313,0.00491369,0.2519056,0.26363231,0.0075,0.0131
+[H]OC12C([H])([H])OC1([H])C2(C([H])([H])[H])C([H])([H])[H],0.22736492,0.24716375,0.01272736,0.00747131,0.24210278,0.26346927,0.00881219,0.00504376,0.24210278,0.26346927,0.00881219,0.00504376,0.23321122,0.25340497,0.007,0.0034
+[H]OC1(C([H])([H])[H])C2([H])C([H])([H])OC21C([H])([H])[H],0.24787207,0.25361156,0.04751028,0.00282826,0.26059996,0.26817516,0.03060443,0.00485032,0.26059996,0.26817516,0.03060443,0.00485032,0.2557753,0.26072176,0.0334,0.0038
+[H]OC1(C([H])([H])[H])C2([H])OC([H])([H])C21C([H])([H])[H],0.23663184,0.24243925,0.0069889,0.00330972,0.24859377,0.25808522,0.00258079,0.0048188,0.24859377,0.25808522,0.00258079,0.0048188,0.2422001,0.24832622,0.0045,0.0025
+[H]C1=NC2(C([H])([H])[H])C([H])([H])C2(C([H])([H])[H])O1,0.2315201,0.24665665,0.01675848,0.05281087,0.22461892,0.24189138,0.01100601,0.0549886,0.22461892,0.24189138,0.01100601,0.0549886,0.22759592,0.24225523,0.0096,0.0621
+[H]OC12C([H])=C([H])C([H])([H])C1(C([H])([H])[H])C2([H])[H],0.2377476,0.25417001,0.08769702,0.02633665,0.22648323,0.23913413,0.07465427,0.02360866,0.22648323,0.23913413,0.07465427,0.02360866,0.22938561,0.25262589,0.0978,0.027
+[H]C1=C([H])C2(C([H])([H])[H])N([H])C2(C([H])([H])[H])C1([H])[H],0.22031125,0.24347564,0.01614805,0.02743766,0.20499047,0.24971854,0.01134454,0.148611,0.20499047,0.24971854,0.01134454,0.148611,0.21915828,0.24731928,0.0216,0.131
+[H]C1=C([H])C2(C([H])([H])[H])OC2(C([H])([H])[H])C1([H])[H],0.21735199,0.24542511,0.0049207,0.09724725,0.2133282,0.23543915,0.0020048,0.08399692,0.2133282,0.23543915,0.0020048,0.08399692,0.22829783,0.23629081,0.003,0.1172
+[H]C([H])([H])C12C([H])([H])OC([H])([H])C1(C([H])([H])[H])C2([H])[H],0.27231341,0.28399251,0.06015821,0.00542522,0.28339247,0.29734689,0.05309054,0.00140953,0.28339247,0.29734689,0.05309054,0.00140953,0.27737656,0.28863655,0.065,0.0016
+[H]C([H])([H])C12OC([H])([H])C([H])([H])C1(C([H])([H])[H])C2([H])[H],0.24441032,0.26817218,0.01011722,0.00639485,0.25828136,0.27606357,0.0079137,0.00771029,0.25828136,0.27606357,0.0079137,0.00771029,0.25473897,0.27567506,0.0108,0.0064
+[H]C1([H])OC2(C([H])([H])[H])C([H])([H])C2(C([H])([H])[H])O1,0.25254342,0.26774446,0.00818961,0.00709017,0.26283285,0.2697641,0.00477956,0.00250159,0.26283285,0.2697641,0.00477956,0.00250159,0.25929222,0.27206261,0.0062,0.005
+[H]OC12C([H])([H])C([H])([H])C([H])([H])C1(C([H])([H])[H])C2([H])[H],0.26162979,0.27057079,0.01688996,0.03196333,0.27813073,0.28376516,0.00813113,0.03388969,0.27813073,0.28376516,0.00813113,0.03388969,0.26253351,0.27171349,0.0065,0.0346
+[H]OC12C([H])([H])C([H])([H])OC1(C([H])([H])[H])C2([H])[H],0.24179898,0.26270014,0.0246159,0.00603135,0.25675865,0.27406128,0.02164865,0.00286445,0.25675865,0.27406128,0.02164865,0.00286445,0.25112284,0.26857877,0.0249,0.0024
+[H]OC12C([H])([H])OC([H])([H])C1(C([H])([H])[H])C2([H])[H],0.26462768,0.27416063,0.02159746,0.03137324,0.28013301,0.28294012,0.01148494,0.02626077,0.28013301,0.28294012,0.01148494,0.02626077,0.26657226,0.27233823,0.0147,0.0233
+[H]C([H])([H])C12OC1(C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H],0.26377738,0.29452323,0.0182637,0.00327334,0.28523288,0.30206464,0.01545528,0.02111384,0.28523288,0.30206464,0.01545528,0.02111384,0.28231199,0.30389487,0.0211,0.0258
+[H]N1C2(C([H])([H])[H])C([H])([H])OC([H])([H])C12C([H])([H])[H],0.24393872,0.27022562,0.03348297,0.03851565,0.25209839,0.276551,0.02711254,0.02871592,0.25209839,0.276551,0.02711254,0.02871592,0.24821964,0.27972117,0.0291,0.0474
+[H]OC12C([H])([H])C([H])([H])C([H])([H])C1(O[H])C2([H])[H],0.2473537,0.27025334,0.04127796,0.00427343,0.25866337,0.28117181,0.03196893,0.01052527,0.25866337,0.28117181,0.03196893,0.01052527,0.25007548,0.26833255,0.0328,0.0024
+[H]N=C(OC1([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])[H],0.24796219,0.27809582,0.00143811,0.14889705,0.23932959,0.27841521,0.00070954,0.10650286,0.23932959,0.27841521,0.00070954,0.10650286,0.24121522,0.27928385,0.0008,0.1053
+[H]C([H])([H])C(=O)C([H])([H])C1([H])C([H])([H])OC1([H])[H],0.1699703,0.25469911,4.495e-05,0.00265919,0.16528618,0.20809311,5.642e-05,0.00022523,0.16528618,0.20809311,5.642e-05,0.00022523,0.16597098,0.25239069,0.0,0.0014
+[H]N(C(=O)C([H])([H])[H])C1([H])C([H])([H])C([H])([H])C1([H])[H],0.2164493,0.25059003,0.00040646,0.00416796,0.21282941,0.26286761,0.00073612,0.00156677,0.21282941,0.26286761,0.00073612,0.00156677,0.2140244,0.25192765,0.0005,0.0031
+[H]N(C(=O)C([H])([H])[H])C1([H])C([H])([H])OC1([H])[H],0.21611817,0.25708074,0.00041623,0.00738243,0.21257401,0.2633782,0.00077093,0.00010452,0.21257401,0.2633782,0.00077093,0.00010452,0.21342171,0.25762012,0.0005,0.0049
+[H]C([H])([H])C(=O)OC1([H])C([H])([H])C([H])([H])C1([H])[H],0.22242622,0.28871972,0.00117323,0.13361322,0.21594818,0.28441361,0.00158864,0.09850446,0.21594818,0.28441361,0.00158864,0.09850446,0.21691657,0.2916941,0.0011,0.103
+[H]C([H])([H])C(=O)OC1([H])C([H])([H])OC1([H])[H],0.22255861,0.26106479,0.00112562,0.00023119,0.21587953,0.24304544,0.00158405,0.00091539,0.21587953,0.24304544,0.00158405,0.00091539,0.21690922,0.26552858,0.0011,0.0006
+[H]N([H])C(=O)C([H])([H])C1([H])C([H])([H])C([H])([H])C1([H])[H],0.21514365,0.25668923,0.00044155,0.02859405,0.2129587,0.27496832,0.00089653,0.01596432,0.2129587,0.27496832,0.00089653,0.01596432,0.21213916,0.26889849,0.0004,0.0108
+[H]N([H])C(=O)C([H])([H])C1([H])OC([H])([H])C1([H])[H],0.21185453,0.26402906,0.00179635,0.00624328,0.20802304,0.26857059,0.00186791,0.0045628,0.20802304,0.26857059,0.00186791,0.0045628,0.20881702,0.27055588,0.0012,0.0056
+[H]N([H])C(=O)C([H])([H])N1C([H])([H])C([H])([H])C1([H])[H],0.21340774,0.23885391,0.0004856,0.01621534,0.20993395,0.24184609,0.00097883,0.0012019,0.20993395,0.24184609,0.00097883,0.0012019,0.21055158,0.24426542,0.0005,0.0055
+[H]N([H])C(=O)N([H])C1([H])C([H])([H])OC1([H])[H],0.24987542,0.25119886,0.00460677,0.0019677,0.24911362,0.26263314,0.00110458,0.00436719,0.24911362,0.26263314,0.00110458,0.00436719,0.24750303,0.24924127,0.0008,0.0016
+[H]N([H])C(=O)OC1([H])C([H])([H])OC1([H])[H],0.26119261,0.26529297,0.00016192,0.00083795,0.25985971,0.27307902,0.00039339,0.00185459,0.25985971,0.27307902,0.00039339,0.00185459,0.25855355,0.26602837,0.0005,0.0004
+[H]C([H])([H])C([H])(N=C1OC([H])([H])C1([H])[H])C([H])([H])[H],0.22859278,0.26270363,0.00041022,0.07380548,0.21638588,0.26333467,0.00027656,0.15304393,0.21638588,0.26333467,0.00027656,0.15304393,0.22016153,0.26396673,0.0002,0.1649
+[H]C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C1([H])C([H])([H])C([H])([H])C1([H])[H],0.31133795,0.31944071,0.00635247,0.04675098,0.31800089,0.3228299,0.00693145,0.03416792,0.31800089,0.3228299,0.00693145,0.03416792,0.31071555,0.31500419,0.0061,0.0375
+[H]C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C1([H])OC([H])([H])C1([H])[H],0.26401567,0.27278777,0.00761335,0.01610331,0.27864892,0.29041286,0.00959735,0.01690291,0.27864892,0.29041286,0.00959735,0.01690291,0.27201483,0.28444713,0.004,0.0175
+[H]C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C1([H])C([H])([H])OC1([H])[H],0.25813483,0.26981602,0.00010891,0.02749791,0.27149072,0.27809788,0.01052624,0.01999228,0.27149072,0.27809788,0.01052624,0.01999228,0.26390793,0.27840186,0.0004,0.0315
+[H]C([H])([H])C([H])(OC1([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])[H],0.26186626,0.28566706,0.00864494,0.01542486,0.2730217,0.29526487,0.00351228,0.00457877,0.2730217,0.29526487,0.00351228,0.00457877,0.2725036,0.29528083,0.0034,0.0057
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+[H]OC1(C([H])([H])[H])C([H])([H])N2C([H])([H])C21C([H])([H])[H],0.24037929,0.26492363,0.02112239,0.00239305,0.25107324,0.27712002,0.00691784,0.00364752,0.25107324,0.27712002,0.00691784,0.00364752,0.24839972,0.2721508,0.0111,0.0031
+[H]N1C2([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C12C([H])([H])[H],0.23740901,0.26602186,0.01389159,0.00514436,0.24801386,0.27300763,0.01057117,0.00300844,0.24801386,0.27300763,0.01057117,0.00300844,0.24015684,0.27191561,0.0113,0.004
+[H]OC1(C([H])([H])[H])C([H])([H])C2([H])N([H])C21C([H])([H])[H],0.24314914,0.26063452,0.01466797,0.00483773,0.25404299,0.26603361,0.01032876,0.0005301,0.25404299,0.26603361,0.01032876,0.0005301,0.24432054,0.2626364,0.0116,0.0028
+[H]OC1(C([H])([H])[H])C([H])([H])C2([H])OC21C([H])([H])[H],0.26489584,0.27502508,0.00940775,0.00285576,0.27887626,0.28488811,0.00362183,0.00361183,0.27887626,0.28488811,0.00362183,0.00361183,0.26625254,0.28662269,0.0057,0.0043
+[H]N=C1OC2(C([H])([H])[H])C([H])([H])C1([H])C2([H])[H],0.25179329,0.28284724,0.01146573,0.00243677,0.24323788,0.27693495,0.01048007,0.12551007,0.24323788,0.27693495,0.01048007,0.12551007,0.24511065,0.27639168,0.0089,0.1988
+[H]C([H])([H])C12C([H])([H])C(=O)C([H])(C1([H])[H])C2([H])[H],0.16818987,0.25719662,0.00013616,0.02403293,0.16306272,0.26995398,9.518e-05,0.01636864,0.16306272,0.26995398,9.518e-05,0.01636864,0.16456715,0.26966287,0.0001,0.0182
+[H]C([H])([H])C12OC(=O)C([H])(C1([H])[H])C2([H])[H],0.21859661,0.26996755,0.0019365,0.08928172,0.21208277,0.27526203,0.00211669,0.03864597,0.21208277,0.27526203,0.00211669,0.03864597,0.21302114,0.2793794,0.0017,0.0596
+[H]C([H])([H])C12OC([H])(C(=O)C1([H])[H])C2([H])[H],0.15956969,0.23217422,0.00037887,0.00765637,0.15383868,0.22214783,0.0001982,0.00238716,0.15383868,0.22214783,0.0001982,0.00238716,0.15671382,0.23903231,0.0001,0.0021
+[H]C1=C(C([H])([H])[H])C2([H])C([H])([H])C1(C([H])([H])[H])C2([H])[H],0.23261443,0.25289587,0.11312033,0.01791433,0.2226651,0.26223186,0.11210871,0.00948443,0.2226651,0.26223186,0.11210871,0.00948443,0.21955517,0.24936255,0.1191,0.0099
+[H]C1=C(C([H])([H])[H])C2([H])OC1(C([H])([H])[H])C2([H])[H],0.20064941,0.23918129,0.00805204,0.10559558,0.20141827,0.22973471,0.01024029,0.11113789,0.20141827,0.22973471,0.01024029,0.11113789,0.21345846,0.22968328,0.0351,0.098
+[H]OC12C([H])=C(C([H])([H])[H])C([H])(C1([H])[H])C2([H])[H],0.23242024,0.25281691,0.09836991,0.03059418,0.22141466,0.24249011,0.09022929,0.02775877,0.22141466,0.24249011,0.09022929,0.02775877,0.22023871,0.25207097,0.1137,0.0191
+[H]OC1([H])C([H])([H])C2(C([H])([H])[H])OC1([H])C2([H])[H],0.26323319,0.27665309,0.0212353,0.00719534,0.27848691,0.29392613,0.00991791,0.01283378,0.27848691,0.29392613,0.00991791,0.01283378,0.27489598,0.29101423,0.0115,0.0137
+[H]OC12C([H])([H])C([H])(C([H])([H])[H])C([H])(C1([H])[H])C2([H])[H],0.25800819,0.29468975,0.00687302,0.01666737,0.27587379,0.29725694,0.00282321,0.01042875,0.27587379,0.29725694,0.00282321,0.01042875,0.25967441,0.29980835,0.0049,0.013
+[H]OC12C([H])([H])N(C1([H])[H])C([H])(C([H])([H])[H])C2([H])[H],0.23897805,0.25333128,0.00357489,0.01314976,0.25497581,0.26561329,0.0024146,0.00470421,0.25497581,0.26561329,0.0024146,0.00470421,0.25114121,0.26319499,0.0036,0.0106
+[H]C([H])([H])C1([H])OC2(C([H])([H])[H])C([H])([H])C1([H])C2([H])[H],0.2586787,0.26798381,0.01384073,0.01221928,0.27603173,0.28900139,0.00730917,0.01579612,0.27603173,0.28900139,0.00730917,0.01579612,0.27458728,0.28569293,0.0086,0.013
+[H]OC1([H])C([H])([H])C2(O[H])C([H])([H])C1([H])C2([H])[H],0.25846324,0.2634698,0.00559519,0.00275137,0.27513,0.27844483,0.00172058,0.00052319,0.27513,0.27844483,0.00172058,0.00052319,0.25968911,0.26391896,0.004,0.0015
+[H]N1C2(C([H])([H])[H])C(=O)C([H])([H])C12C([H])([H])[H],0.16817574,0.21068054,0.00132643,0.03403829,0.16167035,0.19569204,0.00173377,0.02494869,0.16167035,0.19569204,0.00173377,0.02494869,0.16371089,0.20696118,0.001,0.0316
+[H]C([H])([H])C12OC1(C([H])([H])[H])C([H])([H])C2=O,0.16145111,0.22165697,0.00016938,0.00870342,0.15530216,0.21005856,0.00040213,0.01296307,0.15530216,0.21005856,0.00040213,0.01296307,0.15755906,0.22148818,0.0004,0.019
+[H]N=C1OC2(C([H])([H])[H])C([H])([H])C12C([H])([H])[H],0.24502689,0.25299576,0.01205162,0.01649208,0.24144108,0.24681799,0.00544447,0.0071995,0.24144108,0.24681799,0.00544447,0.0071995,0.24450429,0.25095747,0.0055,0.005
+[H]N1C(=O)C2(C([H])([H])[H])C([H])([H])C12C([H])([H])[H],0.2036049,0.23700228,0.00455437,0.01903596,0.19945181,0.23566098,0.00203377,0.0012261,0.19945181,0.23566098,0.00203377,0.0012261,0.20010008,0.23804743,0.0022,0.0028
+[H]C([H])([H])C12OC(=O)C1(C([H])([H])[H])C2([H])[H],0.22212512,0.24064356,0.00100307,0.00176128,0.21485735,0.23609689,0.00127052,0.00432184,0.21485735,0.23609689,0.00127052,0.00432184,0.21601253,0.24123727,0.0008,0.004
+[H]N=C1OC2(C([H])([H])[H])C([H])([H])C12N([H])[H],0.23385707,0.24929482,0.00276795,0.01368203,0.22415256,0.2416105,0.0085682,0.00560957,0.22415256,0.2416105,0.0085682,0.00560957,0.23344641,0.24450429,0.0108,0.0046
+[H]N([H])C12C(=O)OC1(C([H])([H])[H])C2([H])[H],0.21327579,0.23379167,0.00166952,0.00027516,0.20106138,0.22862274,0.00331484,0.00489304,0.20106138,0.22862274,0.00331484,0.00489304,0.20711185,0.23367794,0.0023,0.0077
+[H]N=C1N([H])C2(C([H])([H])[H])C([H])([H])C12O[H],0.2020386,0.22746588,0.00477126,0.01195031,0.19761059,0.2303876,0.00802117,0.01506187,0.19761059,0.2303876,0.00802117,0.01506187,0.20493261,0.23228146,0.0075,0.0216
+[H]N=C1OC2(C([H])([H])[H])C([H])([H])C12O[H],0.24477814,0.24849872,0.01156504,0.02237009,0.23863047,0.2437387,0.01650402,0.0041995,0.23863047,0.2437387,0.01650402,0.0041995,0.24181424,0.24924495,0.0124,0.0034
+[H]OC12C(=O)N([H])C1(C([H])([H])[H])C2([H])[H],0.19825827,0.23639764,0.00650346,0.01660927,0.19318923,0.23476496,0.00484934,0.00165248,0.19318923,0.23476496,0.00484934,0.00165248,0.19516097,0.23758806,0.0038,0.0026
+[H]OC12C(=O)OC1(C([H])([H])[H])C2([H])[H],0.21730421,0.23902642,0.0031,0.0006312,0.2086448,0.23415564,0.00383225,0.00589116,0.2086448,0.23415564,0.00383225,0.00589116,0.21130862,0.23988857,0.0023,0.0052
+[H]OC12C([H])([H])C(=O)C1(C([H])([H])[H])C2([H])[H],0.17192464,0.21813148,0.00058209,0.07702525,0.16692315,0.2104874,0.00050284,0.05983656,0.16692315,0.2104874,0.00050284,0.05983656,0.16791134,0.2163249,0.0005,0.0635
+[H]OC12C(=O)C([H])([H])C1(O[H])C2([H])[H],0.17073511,0.22029578,0.0004281,0.09503763,0.16425058,0.21091615,0.00030754,0.06878605,0.16425058,0.21091615,0.00030754,0.06878605,0.1663495,0.21890103,0.0003,0.0761
+[H]OC1([H])C([H])([H])C2(C([H])([H])[H])N([H])C12C([H])([H])[H],0.23976898,0.25771249,0.02548058,0.00868269,0.24761386,0.26083557,0.01958993,0.01705235,0.24761386,0.26083557,0.01958993,0.01705235,0.24209353,0.25735185,0.0207,0.0061
+[H]OC1([H])C([H])([H])C2(C([H])([H])[H])C([H])([H])C12C([H])([H])[H],0.25645933,0.26667817,0.00959218,0.00943014,0.2676891,0.27770185,0.00637328,0.00783202,0.2676891,0.27770185,0.00637328,0.00783202,0.25699171,0.26699487,0.0062,0.0079
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+[H]OC1([H])C([H])([H])C2(O[H])C([H])([H])C12C([H])([H])[H],0.26477912,0.26747929,0.0350645,0.00656868,0.27726412,0.28197745,0.01627547,0.01429518,0.27726412,0.28197745,0.01627547,0.01429518,0.26483401,0.26821863,0.0241,0.0085
+[H]C([H])([H])C1([H])C([H])([H])C2(C([H])([H])[H])OC12C([H])([H])[H],0.25895059,0.28230122,0.01642731,0.00868902,0.27567286,0.29210138,0.01126936,0.0517511,0.27567286,0.29210138,0.01126936,0.0517511,0.27242642,0.29321184,0.0127,0.0229
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+[H]C([H])([H])C1([H])OC2(C([H])([H])[H])C([H])([H])C12C([H])([H])[H],0.2445276,0.26377216,0.01013802,0.00094245,0.25949657,0.2713712,0.00501602,0.00472679,0.25949657,0.2713712,0.00501602,0.00472679,0.25546294,0.27116592,0.0055,0.0024
+[H]OC12C([H])([H])C1(C([H])([H])[H])OC2([H])C([H])([H])[H],0.24073877,0.25989996,0.02852862,0.00782321,0.25734697,0.26694839,0.01951915,0.01647712,0.25734697,0.26694839,0.01951915,0.01647712,0.24902078,0.26604307,0.0212,0.0079
+[H]OC12C([H])([H])N(C([H])([H])[H])C1(C([H])([H])[H])C2([H])[H],0.22407357,0.23929559,0.00658036,0.00298763,0.23739064,0.25519262,0.00497912,0.00576039,0.23739064,0.25519262,0.00497912,0.00576039,0.23333617,0.24598896,0.0061,0.0018
+[H]C([H])([H])C12OC([H])(C1([H])[H])C2(C([H])([H])[H])C([H])([H])[H],0.25109647,0.26705376,0.01065084,0.00126421,0.27359598,0.28427538,0.00621157,0.00065099,0.27359598,0.28427538,0.00621157,0.00065099,0.27704214,0.27973954,0.0039,0.0023
+[H]OC12C([H])([H])C([H])(C1([H])[H])C2(C([H])([H])[H])C([H])([H])[H],0.26247714,0.30776659,0.00195704,0.00496314,0.28231428,0.31188546,0.00084976,0.01232349,0.28231428,0.31188546,0.00084976,0.01232349,0.26320234,0.30842606,0.0015,0.006
+[H]OC12C([H])([H])N(C1([H])[H])C2(C([H])([H])[H])C([H])([H])[H],0.24840783,0.26582989,0.07643271,0.00193025,0.27296947,0.28581808,0.03469325,0.0004969,0.27296947,0.28581808,0.03469325,0.0004969,0.26318764,0.26634441,0.0539,0.0015
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+[H]OC1(C([H])([H])[H])C2([H])OC1(C([H])([H])[H])C2([H])[H],0.24623007,0.26821955,0.00587613,0.00106499,0.26240854,0.28303699,0.00190661,0.002142,0.26240854,0.28303699,0.00190661,0.002142,0.25906437,0.27735083,0.0021,0.0054
+[H]C([H])([H])C12C([H])([H])C([H])(C1([H])[H])C2(C([H])([H])[H])C([H])([H])[H],0.3016108,0.31855261,0.01095264,0.00289192,0.3123388,0.32610701,0.01344647,0.0059156,0.3123388,0.32610701,0.01344647,0.0059156,0.30480625,0.31926711,0.0149,0.0033
+[H]OC12C([H])([H])C3(C([H])([H])[H])C1([H])C([H])([H])C23[H],0.26119516,0.29488219,0.00615758,0.00096516,0.28041367,0.31050428,0.00314231,0.00184476,0.28041367,0.31050428,0.00314231,0.00184476,0.26176177,0.29893739,0.0043,0.0031
+[H]OC12C([H])([H])C3(C([H])([H])[H])C1([H])N([H])C23[H],0.24315637,0.25050393,0.00610387,0.01183112,0.25348866,0.26703127,0.00368216,0.00327416,0.25348866,0.26703127,0.00368216,0.00327416,0.24608083,0.25537106,0.0033,0.0096
+[H]OC12C([H])([H])C3(C([H])([H])[H])C1([H])OC23[H],0.23819813,0.25633801,0.00084061,0.00096847,0.25935937,0.27393609,0.00035154,0.00378045,0.25935937,0.27393609,0.00035154,0.00378045,0.25208567,0.26386751,0.0013,0.0007
+[H]N1C2([H])C3(C([H])([H])[H])N([H])C2(C([H])([H])[H])C13[H],0.23442153,0.24131337,0.01182845,0.01798946,0.2499538,0.25398339,0.00231756,0.01134155,0.2499538,0.25398339,0.00231756,0.01134155,0.24029649,0.24454104,0.0097,0.0151
+[H]N1C2(C([H])([H])[H])C3([H])OC2([H])C13C([H])([H])[H],0.23453965,0.23536472,0.01493535,3.253e-05,0.24805689,0.2562721,0.0037611,0.00121787,0.24805689,0.2562721,0.0037611,0.00121787,0.23965338,0.25170348,0.0125,0.0
+[H]C([H])([H])C12OC3(C([H])([H])[H])C1([H])C([H])([H])C23[H],0.25573295,0.26389305,0.0210961,0.0155003,0.27379972,0.28526244,0.02146734,0.00028266,0.27379972,0.28526244,0.02146734,0.00028266,0.27819974,0.27965869,0.0354,0.001
+[H]N1C2([H])C3(C([H])([H])[H])OC2(C([H])([H])[H])C13[H],0.24034385,0.24141234,0.00839419,0.00183634,0.25237738,0.26037249,0.00240301,0.00705114,0.25237738,0.26037249,0.00240301,0.00705114,0.24297184,0.26172135,0.007,0.0013
+[H]OC12C([H])([H])C3(O[H])C1([H])C([H])([H])C23[H],0.25842187,0.25995747,0.00638047,0.00449971,0.27630304,0.27750143,0.00141617,0.00357478,0.27630304,0.27750143,0.00141617,0.00357478,0.25969646,0.26058947,0.0042,0.0036
+[H]OC12C([H])([H])C3(O[H])C1([H])N([H])C23[H],0.24206277,0.25289446,0.00433447,0.0139926,0.25140924,0.26850411,0.00220472,0.00460171,0.25140924,0.26850411,0.00220472,0.00460171,0.24459983,0.25622365,0.0037,0.0106
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+[H]OC([H])([H])C([H])(O[H])C([H])(C#N)C([H])([H])[H],0.26691859,0.27675606,0.01132436,0.01086708,0.27456374,0.27679175,0.00219504,0.00156093,0.27456374,0.27679175,0.00219504,0.00156093,0.26585932,0.27581471,0.0068,0.0057
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+[H]C#CC([H])(O[H])C([H])(C([H])([H])[H])C([H])([H])O[H],0.26110004,0.26693984,0.0014822,0.00084032,0.23966965,0.2558347,0.0004397,0.00502345,0.23966965,0.2558347,0.0004397,0.00502345,0.23362649,0.24887378,0.0002,0.0033
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+[H]C#CC([H])(C([H])([H])[H])C([H])(OC([H])([H])[H])C([H])([H])[H],0.27000047,0.27523116,0.00013709,0.01591046,0.24928316,0.25981196,3.376e-05,0.00543388,0.24928316,0.25981196,3.376e-05,0.00543388,0.24221113,0.25150503,0.0,0.0031
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+[H]OC([H])([H])C([H])(C([H])([H])[H])C([H])(O[H])C([H])=O,0.17104359,0.24039117,0.00029692,0.05421119,0.16621292,0.20829403,0.00061729,0.04224662,0.16621292,0.20829403,0.00061729,0.04224662,0.16650752,0.23131495,0.0002,0.0423
+[H]OC([H])([H])C([H])(N(C([H])=O)C([H])([H])[H])C([H])([H])[H],0.21263495,0.24890014,0.0023088,0.00393433,0.20905862,0.25110318,0.00220181,0.00135782,0.20905862,0.25110318,0.00220181,0.00135782,0.2085267,0.25155281,0.0019,0.0041
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+[H]OC([H])([H])C([H])(O[H])C([H])(O[H])C([H])=O,0.1699916,0.24742215,0.00034328,0.05010381,0.16503785,0.21023,0.00043779,0.01796857,0.16503785,0.21023,0.00043779,0.01796857,0.16539401,0.23537208,0.0002,0.0379
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+[H]OC([H])(C#CC([H])=O)C([H])([H])C([H])([H])[H],0.14860394,0.2102083,0.00026081,0.00243553,0.13929564,0.17848774,0.00022073,0.00242244,0.13929564,0.17848774,0.00022073,0.00242244,0.14445425,0.18201573,0.0003,0.0011
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+[H]C([H])([H])C#CC([H])([H])C([H])(OC([H])([H])[H])C([H])([H])[H],0.26873587,0.27220383,0.00187057,0.01086423,0.2426619,0.25364328,0.00031741,0.00618555,0.2426619,0.25364328,0.00031741,0.00618555,0.24047289,0.25028496,0.0001,0.0041
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+[H]C#CC([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])O[H],0.27154374,0.28361641,5.081e-05,0.00542532,0.2501066,0.26123271,6.171e-05,0.00407927,0.2501066,0.26123271,6.171e-05,0.00407927,0.24302329,0.25257076,0.0,0.0023
+[H]OC([H])([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])C#N,0.26864814,0.31656769,0.00059114,0.00038641,0.28073166,0.28721037,0.00100526,0.00019719,0.28073166,0.28721037,0.00100526,0.00019719,0.26614964,0.28240754,0.0002,0.0001
+[H]OC([H])([H])C([H])(OC([H])([H])C#N)C([H])([H])[H],0.27153869,0.28448197,0.0030123,0.00829319,0.2539341,0.26651698,0.00140797,0.0015399,0.2539341,0.26651698,0.00140797,0.0015399,0.26706102,0.27128719,0.0006,0.0013
+[H]C#CC([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],0.27151279,0.28342981,6.248e-05,0.00606868,0.25007944,0.26103115,5.914e-05,0.00449137,0.25007944,0.26103115,5.914e-05,0.00449137,0.24304166,0.25246787,0.0,0.0026
+[H]C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])C#N,0.31649725,0.32921778,0.0002893,0.02291553,0.28715975,0.30122736,0.00015963,0.01011047,0.28715975,0.30122736,0.00015963,0.01011047,0.28242224,0.29455319,0.0001,0.0064
+[H]N(C([H])([H])C#N)C([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],0.23789976,0.26869023,0.0031281,0.01287373,0.22879236,0.25307193,0.00133539,0.00998564,0.22879236,0.25307193,0.00133539,0.00998564,0.23634594,0.26381973,0.0018,0.0119
+[H]C#CC([H])([H])OC([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],0.25610957,0.26997146,0.00338069,0.01019546,0.23536463,0.25704314,0.00083546,0.00679613,0.23536463,0.25704314,0.00083546,0.00679613,0.23127085,0.24992114,0.0002,0.0042
+[H]C([H])(C#N)OC([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],0.2714358,0.30183762,0.00293147,0.00074564,0.25726982,0.27319286,0.00104217,0.0009058,0.25726982,0.27319286,0.00104217,0.0009058,0.26794668,0.27197441,0.0006,0.0014
+[H]C#CC([H])([H])C([H])([H])C([H])(O[H])C([H])([H])C([H])([H])[H],0.26841389,0.27133661,0.01981316,0.00026748,0.2499287,0.2611216,0.00020276,0.00213587,0.2499287,0.2611216,0.00020276,0.00213587,0.24285057,0.25251564,0.0001,0.0016
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+[H]C([H])([H])N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C#N,0.23606518,0.26752248,0.02484134,0.08932165,0.23804967,0.24752075,0.01416912,0.00605235,0.23804967,0.24752075,0.01416912,0.00605235,0.24243897,0.27078373,0.0164,0.0083
+[H]C#CC([H])([H])C([H])([H])C([H])(OC([H])([H])[H])C([H])([H])[H],0.27034977,0.27246653,0.00736633,0.01178966,0.24974622,0.26120237,0.00014225,0.00301928,0.24974622,0.26120237,0.00014225,0.00301928,0.24270724,0.25249726,0.0001,0.0019
+[H]C([H])([H])OC([H])(C([H])([H])[H])C([H])([H])C([H])([H])C#N,0.27376212,0.30534272,0.01980737,0.01191943,0.28019772,0.28709539,0.01161736,0.00426201,0.28019772,0.28709539,0.01161736,0.00426201,0.28002986,0.28272726,0.0119,0.0054
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+[H]OC([H])([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=O,0.16257592,0.26716836,0.00020525,0.00056579,0.15707192,0.24515339,0.00016178,9.111e-05,0.15707192,0.24515339,0.00016178,9.111e-05,0.15727241,0.26465394,0.0001,0.0002
+[H]OC([H])([H])C([H])(C([H])([H])[H])C([H])([H])N([H])C([H])=O,0.21686868,0.25896116,0.00082607,0.02029239,0.21356487,0.26907346,0.00122756,0.05221905,0.21356487,0.26907346,0.00122756,0.05221905,0.21175696,0.25756867,0.001,0.0061
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+[H]OC([H])([H])C([H])(OC([H])([H])C([H])=O)C([H])([H])[H],0.16191835,0.249048,5.168e-05,0.00526811,0.15703845,0.2167594,1.776e-05,0.00544692,0.15703845,0.2167594,1.776e-05,0.00544692,0.1567469,0.23953578,0.0001,0.007
+[H]C(=O)C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],0.16293703,0.28214282,0.00026949,0.0361253,0.15728733,0.28346057,0.000208,0.06251796,0.15728733,0.28346057,0.000208,0.06251796,0.15763623,0.29142583,0.0002,0.0184
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+[H]C(=O)OC([H])([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],0.21884591,0.28793326,0.0011389,0.21873338,0.21368622,0.29341486,0.00138084,0.14924819,0.21368622,0.29341486,0.00138084,0.14924819,0.2111506,0.29048872,0.0012,0.173
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+[H]OC([H])(C([H])([H])N([H])C([H])=O)C([H])([H])C([H])([H])[H],0.21699655,0.26456421,0.00100122,0.12689777,0.2130691,0.26790898,0.00132415,0.0932808,0.2130691,0.26790898,0.00132415,0.0932808,0.21180106,0.26507288,0.0011,0.0539
+[H]N=C([H])OC([H])([H])C([H])(O[H])C([H])([H])C([H])([H])[H],0.24067568,0.2603777,0.00251587,0.00854291,0.2325589,0.26358435,0.00183696,0.01545364,0.2325589,0.26358435,0.00183696,0.01545364,0.23281065,0.26084671,0.0016,0.0078
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+[H]C(=O)N([H])C([H])([H])C([H])(OC([H])([H])[H])C([H])([H])[H],0.21750843,0.26658415,0.00083639,0.22346517,0.21381731,0.27549415,0.00120094,0.20400534,0.21381731,0.27549415,0.00120094,0.20400534,0.2123964,0.27080945,0.001,0.1989
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+[H]N=C([H])OC([H])([H])C([H])(O[H])C([H])([H])O[H],0.23779669,0.27507246,0.00268087,0.24795034,0.2303606,0.26857113,0.00212472,0.03705333,0.2303606,0.26857113,0.00212472,0.03705333,0.22974943,0.26619006,0.0017,0.0005
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+[H]C(=NC([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])OC([H])([H])[H],0.2238271,0.25929778,0.0009676,0.34948994,0.21478171,0.2609755,0.00111737,0.37039784,0.21478171,0.2609755,0.00111737,0.37039784,0.21509013,0.25552173,0.0006,0.341
+[H]OC([H])([H])C([H])(N=C([H])OC([H])([H])[H])C([H])([H])[H],0.22611232,0.25624934,0.00101576,0.3780865,0.21743759,0.23687346,0.00147072,0.06363012,0.21743759,0.23687346,0.00147072,0.06363012,0.21776548,0.25145726,0.0006,0.3287
+[H]OC([H])([H])C([H])([H])N=C(C#N)N([H])[H],0.2045543,0.23692203,0.00414884,0.27630702,0.18400593,0.20399976,0.00329973,0.00188568,0.18400593,0.20399976,0.00329973,0.00188568,0.19555786,0.22544241,0.0029,0.2726
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+[H]OC([H])([H])C([H])([H])N=C(C([H])=O)N([H])[H],0.14894346,0.18704707,0.000143,0.01050584,0.13977763,0.16238128,0.00016253,0.00840468,0.13977763,0.16238128,0.00016253,0.00840468,0.14414188,0.18033629,0.0002,0.0171
+[H]C([H])([H])OC(=NC([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H],0.23220751,0.26672477,0.00217067,0.10596491,0.22209333,0.26820496,0.00152768,0.28600034,0.22209333,0.26820496,0.00152768,0.28600034,0.22510799,0.26757184,0.0011,0.2539
+[H]C#CC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],0.15387471,0.21963713,2.241e-05,4.5e-07,0.14555324,0.18965074,3.06e-06,1.964e-05,0.14555324,0.18965074,3.06e-06,1.964e-05,0.15015039,0.1908025,0.0,0.0
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+[H]C#CC1([H])OC1(C([H])([H])[H])C([H])([H])O[H],0.25049795,0.26217558,0.02785512,0.01719102,0.23000044,0.24566355,0.01463884,0.00611519,0.23000044,0.24566355,0.01463884,0.00611519,0.2258246,0.24078158,0.0099,0.0012
+[H]OC([H])([H])C1(C([H])([H])[H])OC1([H])C#N,0.26114283,0.27740749,0.02289562,0.00547803,0.24540352,0.2617715,0.02129299,0.00268917,0.24540352,0.2617715,0.02129299,0.00268917,0.25537474,0.2656719,0.0247,0.003
+[H]C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C#N,0.28371626,0.29880849,0.00348005,0.09471021,0.26056151,0.27724523,0.00102693,0.04613949,0.26056151,0.27724523,0.00102693,0.04613949,0.25914522,0.27538474,0.0009,0.0535
+[H]C#CC1([H])N([H])C1(C([H])([H])[H])C([H])([H])C([H])([H])[H],0.24612946,0.26383213,0.01190513,0.04052512,0.23104482,0.24433358,0.00529727,0.0469022,0.23104482,0.24433358,0.00529727,0.0469022,0.22836398,0.24040674,0.0052,0.0237
+[H]N1C([H])(C#N)C1(C([H])([H])[H])C([H])([H])C([H])([H])[H],0.2573506,0.27592423,0.01976139,0.07962005,0.24712134,0.25877189,0.01779083,0.05032235,0.24712134,0.25877189,0.01779083,0.05032235,0.25083252,0.26759021,0.0204,0.0646
+[H]C#CC1([H])OC1(C([H])([H])[H])C([H])([H])C([H])([H])[H],0.25145062,0.25998481,0.03047769,0.01580436,0.23128817,0.24557416,0.01424719,0.00373988,0.23128817,0.24557416,0.01424719,0.00373988,0.22635379,0.24049126,0.0112,0.0006
+[H]C([H])([H])C([H])([H])C1(C([H])([H])[H])OC1([H])C#N,0.26094331,0.28401731,0.01715274,0.03056485,0.24956424,0.26105027,0.01098487,0.01780137,0.24956424,0.26105027,0.01098487,0.01780137,0.25657644,0.26382341,0.0271,0.004
+[H]C#CC1([H])C([H])([H])C1(O[H])C([H])([H])C([H])([H])[H],0.25459273,0.26681808,0.0011778,0.06916855,0.23450091,0.2470257,0.00046954,0.03084614,0.23450091,0.2470257,0.00046954,0.03084614,0.22926802,0.24134384,0.0002,0.0294
+[H]OC1(C([H])([H])C([H])([H])[H])C([H])([H])C1([H])C#N,0.27647566,0.28784703,0.01146401,0.01537926,0.26300051,0.27451411,0.00087548,0.00426099,0.26300051,0.27451411,0.00087548,0.00426099,0.26175074,0.27312834,0.0009,0.0017
+[H]C([H])([H])OC1(C([H])([H])[H])C([H])([H])C1([H])C#N,0.27865105,0.28558503,0.00224653,0.00124612,0.26177313,0.27051522,0.00020902,0.00737128,0.26177313,0.27051522,0.00020902,0.00737128,0.2613612,0.27409852,0.0005,0.027
+[H]OC([H])([H])C1(N([H])[H])C([H])([H])C1([H])C#N,0.25710821,0.27511211,0.01116804,0.01272561,0.24282537,0.25664474,0.00099224,0.09317069,0.24282537,0.25664474,0.00099224,0.09317069,0.24922657,0.26122523,0.0023,0.0032
+[H]C#CC1([H])C([H])([H])C1(O[H])C([H])([H])O[H],0.25590703,0.26854136,0.00045942,0.02848591,0.23541935,0.2474504,0.00032721,0.01514114,0.23541935,0.2474504,0.00032721,0.01514114,0.23013163,0.2422295,0.0001,0.0183
+[H]OC([H])([H])C1(O[H])C([H])([H])C1([H])C#N,0.27575006,0.28313565,0.00501341,0.01585171,0.26155194,0.27074279,0.00326813,0.02164507,0.26155194,0.27074279,0.00326813,0.02164507,0.26248941,0.27286742,0.0009,0.0052
+[H]OC([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C([H])=O,0.1643935,0.26682171,4.706e-05,0.0708456,0.15865948,0.24372294,3.805e-05,0.01373642,0.15865948,0.24372294,3.805e-05,0.01373642,0.15983384,0.26012642,0.0,0.1973
+[H]OC([H])([H])C1(C([H])([H])[H])N(C([H])=O)C1([H])[H],0.193476,0.24599569,0.00627733,0.22379749,0.18942612,0.24704493,0.00363702,0.13134368,0.18942612,0.24704493,0.00363702,0.13134368,0.1894244,0.25035478,0.0037,0.1883
+[H]OC([H])([H])C1(C([H])([H])[H])N([H])C1([H])C([H])=O,0.16027099,0.23346923,0.00036707,0.07097298,0.1535143,0.20970696,0.0005069,0.0400537,0.1535143,0.20970696,0.0005069,0.0400537,0.15537982,0.22609655,0.0003,0.0636
+[H]OC([H])([H])C1(C([H])([H])[H])OC1([H])C([H])=O,0.15379644,0.21811508,0.00048134,0.02330072,0.14826597,0.20061409,0.00042503,0.02349059,0.14826597,0.20061409,0.00042503,0.02349059,0.14942276,0.22044083,0.0004,0.0203
+[H]C(=O)C1([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])C([H])([H])[H],0.1635789,0.26063583,5.578e-05,0.24187037,0.15782076,0.24702535,5.326e-05,0.1190035,0.15782076,0.24702535,5.326e-05,0.1190035,0.15921645,0.25433106,0.0,0.2229
+[H]C(=O)N1C([H])([H])C1(C([H])([H])[H])C([H])([H])C([H])([H])[H],0.1943214,0.24473647,0.0068153,0.23891677,0.19037801,0.25251702,0.00352205,0.19897929,0.19037801,0.25251702,0.00352205,0.19897929,0.1904203,0.25009753,0.0039,0.205
+[H]C(=O)C1([H])N([H])C1(C([H])([H])[H])C([H])([H])C([H])([H])[H],0.15954642,0.2315868,0.00039454,0.07119014,0.15263357,0.20810774,0.00055857,0.04137152,0.15263357,0.20810774,0.00055857,0.04137152,0.15474038,0.22451633,0.0004,0.0637
+[H]C(=O)C1([H])OC1(C([H])([H])[H])C([H])([H])C([H])([H])[H],0.15337269,0.21578355,0.00059447,0.01601815,0.14777772,0.20345481,0.00054177,0.00976649,0.14777772,0.20345481,0.00054177,0.00976649,0.14921329,0.2190958,0.0005,0.0135
+[H]OC1(C([H])([H])C([H])([H])[H])C([H])([H])C1([H])C([H])=O,0.16342448,0.26000212,6.526e-05,0.02894582,0.15764122,0.23286683,1.796e-05,0.00478716,0.15764122,0.23286683,1.796e-05,0.00478716,0.15879016,0.2531808,0.0001,0.0071
+[H]C(=O)C1([H])C([H])([H])C1(OC([H])([H])[H])C([H])([H])[H],0.16445431,0.2587775,0.00020291,0.01842003,0.1585292,0.22885048,0.00024473,0.00567732,0.1585292,0.22885048,0.00024473,0.00567732,0.15974932,0.25106037,0.0001,0.0099
+[H]OC([H])([H])C1(O[H])C([H])([H])C1([H])C([H])=O,0.16357197,0.24943651,6.847e-05,0.0274745,0.15772443,0.21942131,7.23e-06,0.01406043,0.15772443,0.21942131,7.23e-06,0.01406043,0.15885998,0.24221848,0.0001,0.0229
+[H]C#CC1(C([H])([H])[H])C([H])([H])C1([H])C([H])([H])O[H],0.25780425,0.2721107,8.531e-05,0.05358409,0.23770884,0.25139799,0.00019744,0.03403885,0.23770884,0.25139799,0.00019744,0.03403885,0.23224471,0.24496365,0.0001,0.0268
+[H]OC([H])([H])C1([H])C([H])([H])C1(C#N)C([H])([H])[H],0.26787335,0.29282998,0.00239714,0.00011551,0.26713671,0.27619786,0.00029774,0.00925143,0.26713671,0.27619786,0.00029774,0.00925143,0.26508023,0.26544405,0.0021,0.0004
+[H]C#CC1(C([H])([H])[H])OC1([H])C([H])([H])O[H],0.257173,0.26728828,0.01363384,0.01994505,0.23482118,0.24897997,0.01009784,0.00608614,0.23482118,0.24897997,0.01009784,0.00608614,0.2303117,0.24425072,0.0064,0.0022
+[H]OC([H])([H])C1([H])OC1(C#N)C([H])([H])[H],0.27278586,0.27991977,0.0127787,0.00534179,0.25493676,0.26501525,0.01633399,0.01198489,0.25493676,0.26501525,0.01633399,0.01198489,0.26448857,0.27116592,0.0155,0.0064
+[H]N([H])C1(C#N)C([H])([H])C1([H])C([H])([H])C([H])([H])[H],0.24408072,0.27626567,0.0314966,0.00307861,0.23973291,0.26044055,0.01559478,0.05466525,0.23973291,0.26044055,0.01559478,0.05466525,0.23935571,0.26148982,0.0237,0.0057
+[H]C#CC1(O[H])C([H])([H])C1([H])C([H])([H])C([H])([H])[H],0.24165299,0.26799276,0.00356021,0.04110675,0.22290698,0.24834151,0.00184719,0.04348581,0.22290698,0.24834151,0.00184719,0.04348581,0.21922443,0.24229198,0.0013,0.03
+[H]OC1(C#N)C([H])([H])C1([H])C([H])([H])C([H])([H])[H],0.26395681,0.28540361,0.00688512,0.0014607,0.24662001,0.27491494,0.00269758,0.01438062,0.24662001,0.27491494,0.00269758,0.01438062,0.24662472,0.27582206,0.0024,0.007
+[H]C#CC1(C([H])([H])[H])N([H])C1([H])C([H])([H])C([H])([H])[H],0.24897652,0.26161486,0.02716927,0.04409861,0.23052313,0.24474462,0.01246648,0.07533288,0.23052313,0.24474462,0.01246648,0.07533288,0.22858815,0.24199063,0.0099,0.0407
+[H]C([H])([H])C([H])([H])C1([H])OC1(C#N)C([H])([H])[H],0.27166129,0.29174768,0.00684166,0.04740242,0.25702573,0.26546895,0.00196705,0.02267882,0.25702573,0.26546895,0.00196705,0.02267882,0.2641615,0.27025821,0.0188,0.0036
+[H]C#CC1(C([H])([H])[H])N(C([H])([H])C([H])([H])[H])C1([H])[H],0.25444954,0.25570141,0.02195581,0.04749359,0.23453682,0.24326683,0.01679702,0.01928659,0.23453682,0.24326683,0.01679702,0.01928659,0.234446,0.24368845,0.0053,0.0212
+[H]N(C([H])([H])[H])C1([H])C([H])([H])C1(C#N)N([H])[H],0.23932339,0.25275989,0.02715913,0.00764934,0.23010946,0.24385272,0.01339797,0.0736135,0.23010946,0.24385272,0.01339797,0.0736135,0.23576162,0.24733398,0.0178,0.0195
+[H]OC1(C#N)C([H])([H])C1([H])N([H])C([H])([H])[H],0.23466422,0.25281501,0.0139467,0.0095259,0.2135904,0.23065651,0.00136448,0.00830857,0.2135904,0.23065651,0.00136448,0.00830857,0.2328768,0.24831519,0.0071,0.0015
+[H]C#CC1(C([H])([H])[H])C([H])([H])C1([H])OC([H])([H])[H],0.24823368,0.26517421,0.00216169,0.09659393,0.23013479,0.24653309,0.00076643,0.05150522,0.23013479,0.24653309,0.00076643,0.05150522,0.22684624,0.24153127,0.0004,0.0368
+[H]C([H])([H])OC1([H])C([H])([H])C1(C#N)C([H])([H])[H],0.26601645,0.28082753,0.0103857,0.01692924,0.25111795,0.26980031,0.00171863,0.10897661,0.25111795,0.26980031,0.00171863,0.10897661,0.25382024,0.27207363,0.0012,0.0909
+[H]N([H])C1(C#N)C([H])([H])C1([H])OC([H])([H])[H],0.24354508,0.27279671,0.01374076,0.00538171,0.23048413,0.2530344,0.00532558,0.07508121,0.23048413,0.2530344,0.00532558,0.07508121,0.23555215,0.2614935,0.0081,0.0133
+[H]C#CC1(O[H])C([H])([H])C1([H])OC([H])([H])[H],0.23093296,0.26220298,0.00644294,0.08989995,0.21363711,0.24272369,0.00294216,0.05960067,0.21363711,0.24272369,0.00294216,0.05960067,0.21307626,0.23922341,0.002,0.035
+[H]OC1(C#N)C([H])([H])C1([H])OC([H])([H])[H],0.24682773,0.27752074,0.00840933,0.003419,0.23018502,0.26374186,0.00372541,0.10388079,0.23018502,0.26374186,0.00372541,0.10388079,0.23496049,0.26957468,0.0031,0.0919
+[H]C#CC1(O[H])C([H])([H])C1([H])C([H])([H])O[H],0.23960712,0.2684429,0.00423466,0.04310328,0.22059019,0.24789314,0.00277186,0.0342997,0.22059019,0.24789314,0.00277186,0.0342997,0.21737593,0.24205678,0.0017,0.0238
+[H]OC([H])([H])C1([H])C([H])([H])C1(C#N)O[H],0.26257095,0.28206821,0.00637264,0.0070326,0.2444025,0.25893825,0.00383504,0.00186231,0.2444025,0.25893825,0.00383504,0.00186231,0.24481298,0.27668567,0.0027,0.0142
+[H]OC([H])([H])C1([H])C([H])([H])C1(C([H])=O)C([H])([H])[H],0.16914374,0.26516057,9.57e-05,0.18356375,0.16440043,0.24180411,3.982e-05,0.01087286,0.16440043,0.24180411,3.982e-05,0.01087286,0.16446426,0.25809786,0.0001,0.206
+[H]OC([H])([H])C1([H])OC1(C([H])=O)C([H])([H])[H],0.16005522,0.23680763,0.00018446,0.02445957,0.15388342,0.21661303,0.00016275,0.02739186,0.15388342,0.21661303,0.00016275,0.02739186,0.15489841,0.23844432,0.0002,0.0089
+[H]C(=O)C1(C([H])([H])[H])C([H])([H])C1([H])C([H])([H])C([H])([H])[H],0.16178567,0.24527585,0.00021609,0.20806912,0.15907174,0.23593773,0.00020863,0.16469935,0.15907174,0.23593773,0.00020863,0.16469935,0.15864684,0.23909111,0.0002,0.1744
+[H]OC1(C([H])=O)C([H])([H])C1([H])C([H])([H])C([H])([H])[H],0.16031076,0.24447425,0.00021019,0.21902252,0.15614106,0.23112744,0.00025901,0.05890181,0.15614106,0.23112744,0.00025901,0.05890181,0.15686082,0.23868319,0.0002,0.1821
+[H]C(=O)C1(C([H])([H])[H])N([H])C1([H])C([H])([H])C([H])([H])[H],0.16315826,0.21142495,0.0005433,0.11908561,0.16014713,0.19598646,0.00022383,0.07909934,0.16014713,0.19598646,0.00022383,0.07909934,0.15973829,0.2108713,0.0003,0.0992
+[H]C(=O)C1(C([H])([H])[H])OC1([H])C([H])([H])C([H])([H])[H],0.15987732,0.23436776,0.00019859,0.0136291,0.15367004,0.21828179,0.00019322,0.00333251,0.15367004,0.21828179,0.00019322,0.00333251,0.15496088,0.23612544,0.0003,0.0031
+[H]C(=O)C1(C([H])([H])[H])N(C([H])([H])C([H])([H])[H])C1([H])[H],0.16381176,0.21572355,0.00030876,0.02362682,0.15738915,0.19354896,0.0005866,0.01585335,0.15738915,0.19354896,0.0005866,0.01585335,0.15890408,0.20973207,0.0003,0.0238
+[H]C(=O)C1(C([H])([H])[H])C([H])([H])C1([H])OC([H])([H])[H],0.16215488,0.22502558,0.00144989,0.20868915,0.15929759,0.21762454,0.00123016,0.16063026,0.15929759,0.21762454,0.00123016,0.16063026,0.15908783,0.22553428,0.0007,0.1724
+[H]OC1(C([H])=O)C([H])([H])C1([H])OC([H])([H])[H],0.16327519,0.21556637,0.00019218,0.17418732,0.15899205,0.20177515,0.00010382,0.12520437,0.15899205,0.20177515,0.00010382,0.12520437,0.1595913,0.21253605,0.0001,0.1375
+[H]OC([H])([H])C1([H])C([H])([H])C1(O[H])C([H])=O,0.16071086,0.24830442,9.176e-05,0.19271418,0.15658103,0.21462933,0.00010934,0.00111317,0.15658103,0.21462933,0.00010934,0.00111317,0.15716216,0.24149819,0.0001,0.1617
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+[H]OC([H])([H])C1([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])C([H])([H])[H],0.26271844,0.29393203,0.0024844,0.03071629,0.27467102,0.29893364,0.00683013,0.02389018,0.27467102,0.29893364,0.00683013,0.02389018,0.26017052,0.29306485,0.0024,0.027
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+[H]C(=O)C1(C([H])([H])[H])C([H])([H])OC([H])([H])C1([H])[H],0.16635106,0.25565205,6.824e-05,0.07177926,0.16102002,0.22510356,0.00010421,0.04490525,0.16102002,0.22510356,0.00010421,0.04490525,0.16104657,0.25533799,0.0001,0.0642
+[H]C(=O)C1(C([H])([H])[H])OC([H])([H])OC1([H])[H],0.15896469,0.24710525,0.00038905,0.00771578,0.15274915,0.21446419,0.00061898,0.00359564,0.15274915,0.21446419,0.00061898,0.00359564,0.15425529,0.24020094,0.0003,0.0046
+[H]C(=O)C1(C([H])([H])[H])OC([H])([H])C([H])([H])O1,0.15782226,0.24835913,7.812e-05,0.00124925,0.14921678,0.22308299,0.00010868,0.00216121,0.14921678,0.22308299,0.00010868,0.00216121,0.15181146,0.24063458,0.0001,0.0006
+[H]OC1(C([H])=O)C([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.17187439,0.23220592,6.596e-05,0.0477915,0.16718967,0.20144558,0.00011958,0.02660596,0.16718967,0.20144558,0.00011958,0.02660596,0.16736745,0.22434361,0.0,0.0358
+[H]OC1(C([H])=O)C([H])([H])OC([H])([H])C1([H])[H],0.17303921,0.23216267,8.04e-05,0.085281,0.16796396,0.20326746,0.00028871,0.04624524,0.16796396,0.20326746,0.00028871,0.04624524,0.16824209,0.22571436,0.0,0.0493
+[H]OC([H])([H])C1(C([H])([H])[H])C([H])([H])C([H])=C([H])C1([H])[H],0.26660974,0.27427318,0.00220986,0.20210728,0.25960055,0.2714936,0.13259803,0.00442959,0.25960055,0.2714936,0.13259803,0.00442959,0.25684104,0.26592179,0.2009,0.0032
+[H]C1=C([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])C([H])([H])[H])C1([H])[H],0.27411339,0.27666772,0.18433539,0.01921218,0.26322175,0.27490124,0.19650301,0.00837358,0.26322175,0.27490124,0.19650301,0.00837358,0.25675651,0.26728887,0.1966,0.0027
+[H]C1=NC([H])([H])C(C([H])([H])[H])(C([H])([H])C([H])([H])[H])O1,0.2469561,0.25881245,0.00660203,0.11615852,0.23838053,0.26186167,0.00704278,0.10084807,0.23838053,0.26186167,0.00704278,0.10084807,0.23896616,0.25814196,0.0054,0.1059
+[H]OC1(C([H])([H])C([H])([H])[H])C([H])([H])C([H])=C([H])C1([H])[H],0.26839488,0.27977316,0.01416436,0.08406536,0.25866585,0.26982831,0.00771835,0.21848148,0.25866585,0.26982831,0.00771835,0.21848148,0.2616111,0.26912266,0.2231,0.0029
+[H]C1=C([H])C([H])([H])C(OC([H])([H])[H])(C([H])([H])[H])C1([H])[H],0.26595527,0.27092741,0.01712229,0.01627448,0.24573534,0.26602465,0.00699051,0.20661717,0.24573534,0.26602465,0.00699051,0.20661717,0.25743637,0.2724448,0.1959,0.0006
+[H]C1=NC([H])([H])C(OC([H])([H])[H])(C([H])([H])[H])O1,0.24707425,0.26873299,0.00705891,0.13437652,0.23812459,0.27119988,0.0074599,0.1204041,0.23812459,0.27119988,0.0074599,0.1204041,0.23891471,0.26621579,0.0056,0.1257
+[H]OC([H])([H])C1(O[H])C([H])([H])C([H])=C([H])C1([H])[H],0.26880769,0.27411661,0.00765667,0.08824576,0.25115629,0.26304349,0.00880089,0.15833066,0.25115629,0.26304349,0.00880089,0.15833066,0.25726365,0.26614596,0.1922,0.018
+[H]OC([H])([H])C1(C([H])([H])[H])C([H])=C([H])C([H])([H])C1([H])[H],0.25064559,0.27479119,0.07488117,0.16888017,0.23557034,0.26656728,0.08349632,0.13449086,0.23557034,0.26656728,0.08349632,0.13449086,0.24270357,0.26649508,0.1467,0.1133
+[H]OC([H])([H])C1(C([H])([H])[H])N=C([H])OC1([H])[H],0.24813901,0.25413866,0.01254751,0.1213633,0.24035333,0.24452101,0.00748761,0.06072385,0.24035333,0.24452101,0.00748761,0.06072385,0.24080363,0.25215917,0.0056,0.1201
+[H]OC([H])([H])C1(C([H])([H])[H])OC([H])([H])C([H])=C1[H],0.22787037,0.25939532,0.0681187,0.00191975,0.21702103,0.2531943,0.07366,0.00995482,0.21702103,0.2531943,0.07366,0.00995482,0.23178167,0.26247471,0.1186,0.0032
+[H]C1=C([H])C(C([H])([H])[H])(C([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H],0.26827729,0.27788507,0.22424559,0.07389535,0.25679218,0.27739515,0.24128337,0.02432631,0.25679218,0.27739515,0.24128337,0.02432631,0.25390109,0.26924393,0.2576,0.0284
+[H]C1=NC(C([H])([H])[H])(C([H])([H])C([H])([H])[H])C([H])([H])O1,0.24679091,0.25839236,0.0055322,0.13547894,0.23839026,0.25963775,0.00542318,0.13405494,0.23839026,0.25963775,0.00542318,0.13405494,0.23866482,0.25707623,0.0041,0.1359
+[H]OC1(C([H])([H])C([H])([H])[H])C([H])=C([H])C([H])([H])C1([H])[H],0.24988144,0.27135876,0.02561225,0.26685049,0.23553193,0.26077186,0.00658216,0.28530818,0.23553193,0.26077186,0.00658216,0.28530818,0.25075902,0.25635594,0.1012,0.1839
+[H]C1=C([H])C(OC([H])([H])[H])(C([H])([H])[H])OC1([H])[H],0.24674047,0.26514266,0.04724624,0.00295992,0.23423522,0.24015088,0.02976073,0.02504177,0.23423522,0.24015088,0.02976073,0.02504177,0.25211507,0.2641321,0.121,0.0082
+[H]OC([H])([H])C1(O[H])C([H])=C([H])C([H])([H])C1([H])[H],0.26073882,0.27202861,0.03115577,0.00216195,0.2418191,0.26868151,0.0100133,0.29971897,0.2418191,0.26868151,0.0100133,0.29971897,0.25912317,0.26461719,0.1128,0.1983
+[H]OC([H])([H])C1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.26217083,0.31500135,0.00040042,0.02700246,0.27536496,0.30632385,0.00114737,0.00961147,0.27536496,0.30632385,0.00114737,0.00961147,0.26087244,0.31279556,0.0001,0.0203
+[H]OC([H])([H])C1(C([H])([H])[H])OC([H])([H])OC1([H])[H],0.27770425,0.28902214,0.00130559,0.00392229,0.28837804,0.300767,0.00275156,0.00945164,0.28837804,0.300767,0.00275156,0.00945164,0.28077587,0.29370796,0.0007,0.0047
+[H]OC([H])([H])C1(C([H])([H])[H])OC([H])([H])C([H])([H])O1,0.26748446,0.28767549,0.00354807,0.0129698,0.27683383,0.29702844,0.00288948,0.01000162,0.27683383,0.29702844,0.00288948,0.01000162,0.27124677,0.29213509,0.0032,0.0106
+[H]C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.31793543,0.32251743,0.02631716,0.00626556,0.32231139,0.32840919,0.01424293,0.00458756,0.32231139,0.32840919,0.01424293,0.00458756,0.31661014,0.32304127,0.017,0.0025
+[H]C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])OC([H])([H])C1([H])[H],0.2636561,0.29769137,0.02299671,0.00611157,0.2759227,0.30138457,0.01771566,0.01108909,0.2759227,0.30138457,0.01771566,0.01108909,0.27317611,0.30449756,0.0214,0.0048
+[H]C1([H])OC([H])([H])C(C([H])([H])[H])(C([H])([H])C([H])([H])[H])O1,0.27466581,0.29133331,0.00037104,0.04232843,0.28603441,0.3040517,0.00151969,0.03715606,0.28603441,0.3040517,0.00151969,0.03715606,0.28411271,0.29855152,0.0031,0.0353
+[H]C([H])([H])C([H])([H])C1(C([H])([H])[H])OC([H])([H])C([H])([H])O1,0.27328259,0.28841775,0.00223349,0.00661605,0.284324,0.29971785,0.00313205,0.0016017,0.284324,0.29971785,0.00313205,0.0016017,0.2830139,0.29604522,0.0014,0.0012
+[H]C([H])([H])OC1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.26564665,0.28976198,0.00015494,0.01812502,0.27797785,0.29617203,0.00135666,0.00628402,0.27797785,0.29617203,0.00135666,0.00628402,0.27735451,0.29876467,0.0011,0.0133
+[H]C([H])([H])OC1(C([H])([H])[H])OC([H])([H])C([H])([H])C1([H])[H],0.28397504,0.29045631,0.00601146,0.00717108,0.29630298,0.30098188,0.00430185,0.00517865,0.29630298,0.30098188,0.00430185,0.00517865,0.29504196,0.29811053,0.0027,0.0057
+[H]OC([H])([H])C1(O[H])C([H])([H])OC([H])([H])C1([H])[H],0.27163239,0.2733326,0.02343581,0.00530719,0.2715111,0.28633482,0.01243358,0.00039678,0.2715111,0.28633482,0.01243358,0.00039678,0.2709638,0.27491068,0.0009,0.02
+[H]C#CC([H])(C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])C1([H])[H],0.26976379,0.28112284,7.701e-05,0.00540984,0.24878305,0.25941167,5.056e-05,0.00492523,0.24878305,0.25941167,5.056e-05,0.00492523,0.24218908,0.25138376,0.0,0.0034
+[H]C#CC([H])(C([H])([H])[H])C1(C([H])([H])[H])OC1([H])[H],0.2686968,0.27911235,6.794e-05,0.00295275,0.24808586,0.25850146,0.00010397,0.00402662,0.24808586,0.25850146,0.00010397,0.00402662,0.24150922,0.25110447,0.0001,0.0031
+[H]C#CC([H])(C([H])([H])[H])C1(O[H])C([H])([H])C1([H])[H],0.26927412,0.27243358,0.0010077,0.0031689,0.24850126,0.25962572,0.00033294,0.00446825,0.24850126,0.25962572,0.00033294,0.00446825,0.24218908,0.25263324,0.0001,0.0028
+[H]C([H])([H])C([H])(C#N)C1(C([H])([H])[H])C([H])([H])C1([H])[H],0.29879916,0.30953466,0.00840307,0.0008544,0.28501152,0.29060215,0.00012796,0.00364592,0.28501152,0.29060215,0.00012796,0.00364592,0.28157701,0.29253565,0.0,0.0056
+[H]N1C([H])([H])C1(C([H])([H])[H])C([H])(C#N)C([H])([H])[H],0.26627277,0.28904445,0.01854861,0.01421655,0.24806662,0.25782668,0.00212189,0.01149539,0.24806662,0.25782668,0.00212189,0.01149539,0.26502878,0.28087142,0.0115,0.0004
+[H]OC1(C([H])(C#N)C([H])([H])[H])C([H])([H])C1([H])[H],0.27458555,0.29578131,0.01121827,0.0126736,0.27329833,0.28541203,0.00208331,0.00400467,0.27329833,0.28541203,0.00208331,0.00400467,0.27291152,0.28152188,0.0035,0.0009
+[H]N([H])C([H])(C#N)C1(C([H])([H])[H])C([H])([H])C1([H])[H],0.25967405,0.29490969,0.02923077,0.00563895,0.25558679,0.2638555,0.02270709,0.01049573,0.25558679,0.2638555,0.02270709,0.01049573,0.25541149,0.27477103,0.0255,0.0014
+[H]C#CC([H])(O[H])C1(C([H])([H])[H])C([H])([H])C1([H])[H],0.2623637,0.27044804,0.00143268,0.02138893,0.24064,0.25303943,0.00036039,0.00656628,0.24064,0.25303943,0.00036039,0.00656628,0.23473999,0.24792197,0.0001,0.0037
+[H]OC([H])(C#N)C1(C([H])([H])[H])C([H])([H])C1([H])[H],0.28046297,0.30318815,0.01773574,0.02230854,0.27152093,0.27692308,0.00899455,0.00813216,0.27152093,0.27692308,0.00899455,0.00813216,0.27399195,0.27768525,0.0008,0.0137
+[H]N([H])C([H])(C#N)C1(C([H])([H])[H])N([H])C1([H])[H],0.25432643,0.2686642,0.018203,0.0282088,0.24488872,0.26598724,0.01097101,0.00455006,0.24488872,0.26598724,0.01097101,0.00455006,0.24776395,0.26876619,0.0172,0.0207
+[H]C#CC([H])(O[H])C1(C([H])([H])[H])N([H])C1([H])[H],0.26455916,0.26710423,0.0032875,0.01647854,0.24322273,0.2561794,0.00036938,0.00195938,0.24322273,0.2561794,0.00036938,0.00195938,0.23658481,0.24873413,0.0001,0.0014
+[H]C#CC([H])(O[H])C1(C([H])([H])[H])OC1([H])[H],0.26337595,0.27625091,0.00015247,0.00642007,0.24172277,0.25563348,0.00010645,0.00280772,0.24172277,0.25563348,0.00010645,0.00280772,0.23543455,0.24833357,0.0,0.002
+[H]OC([H])(C#N)C1(C([H])([H])[H])OC1([H])[H],0.2641985,0.29432905,0.02242171,0.00068622,0.25414487,0.27545586,0.00611352,0.02293548,0.25414487,0.27545586,0.00611352,0.02293548,0.26371683,0.2762998,0.0078,0.0096
+[H]OC1(C([H])(C#N)N([H])[H])C([H])([H])C1([H])[H],0.26182805,0.28020147,0.0218872,0.02266547,0.256808,0.26889646,0.01749999,0.00753366,0.256808,0.26889646,0.01749999,0.00753366,0.25641842,0.27282699,0.0235,0.0034
+[H]OC([H])(C#N)C1(N([H])[H])C([H])([H])C1([H])[H],0.24738654,0.28011987,0.02617529,0.03901852,0.23456408,0.25394899,0.00934505,0.00531233,0.23456408,0.25394899,0.00934505,0.00531233,0.24339813,0.26999362,0.0192,0.0076
+[H]OC([H])(C#N)C1(O[H])C([H])([H])C1([H])[H],0.27276132,0.29158249,0.01013485,0.02785268,0.26321429,0.27634932,0.00435032,0.00981111,0.26321429,0.27634932,0.00435032,0.00981111,0.26711615,0.27562729,0.0046,0.0084
+[H]C(=O)C([H])(C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])C1([H])[H],0.15836519,0.27287486,0.0006997,0.02454051,0.15265835,0.23570158,0.00085055,0.00833712,0.15265835,0.23570158,0.00085055,0.00833712,0.15370038,0.25635962,0.0005,0.0101
+[H]C(=O)C([H])(C([H])([H])[H])C1(C([H])([H])[H])N([H])C1([H])[H],0.15964789,0.23882028,0.0003081,0.0050011,0.15276699,0.19872746,0.00049884,0.0083161,0.15276699,0.19872746,0.00049884,0.0083161,0.15480286,0.22915409,0.0002,0.0052
+[H]C(=O)C([H])(C([H])([H])[H])C1(C([H])([H])[H])OC1([H])[H],0.15925054,0.26104619,0.00030785,0.02742829,0.15284212,0.23029179,0.00030946,0.02079767,0.15284212,0.23029179,0.00030946,0.02079767,0.15443169,0.2585756,0.0002,0.0259
+[H]OC1(C([H])(C([H])=O)C([H])([H])[H])C([H])([H])C1([H])[H],0.15874516,0.26117707,0.00072448,0.00572167,0.152588,0.23598487,0.00102813,0.02585779,0.152588,0.23598487,0.00102813,0.02585779,0.15386575,0.26182424,0.0005,0.0111
+[H]OC([H])(C([H])=O)C1(C([H])([H])[H])C([H])([H])C1([H])[H],0.16879476,0.23841098,0.00041311,0.0302357,0.16352713,0.20580949,0.00046494,0.01793123,0.16352713,0.20580949,0.00046494,0.01793123,0.16433563,0.22891155,0.0003,0.0235
+[H]OC([H])(C([H])=O)C1(C([H])([H])[H])OC1([H])[H],0.1685307,0.23110609,0.0002496,0.03727223,0.16324536,0.19933154,0.00032672,0.02677497,0.16324536,0.19933154,0.00032672,0.02677497,0.16410411,0.22454205,0.0002,0.0332
+[H]C(=O)N(C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])C1([H])[H],0.21079449,0.25042978,0.0024259,0.23771701,0.20747299,0.25993435,0.0017122,0.18532704,0.20747299,0.25993435,0.0017122,0.18532704,0.20680315,0.25505134,0.0016,0.1909
+[H]C#CC(=O)C1(C([H])([H])[H])C([H])([H])C1([H])[H],0.15050743,0.21516473,3.264e-05,0.000111,0.14395439,0.18678615,1.532e-05,0.00015038,0.14395439,0.18678615,1.532e-05,0.00015038,0.14882374,0.18842114,0.0,0.0001
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+[H]C([H])([H])C12C(=O)C([H])(OC1([H])[H])C2([H])[H],0.15684222,0.23033979,0.0003877,0.00091879,0.14997326,0.21826306,0.00048421,0.00088575,0.14997326,0.21826306,0.00048421,0.00088575,0.15348723,0.23309362,0.0005,0.0004
+[H]N1C2([H])C(=O)C1(C([H])([H])[H])C([H])([H])C2([H])[H],0.17240838,0.22640157,6.59e-06,0.00339365,0.16652507,0.20723492,2.36e-05,0.00325719,0.16652507,0.20723492,2.36e-05,0.00325719,0.16708816,0.22481032,0.0,0.0021
+[H]C([H])([H])C12OC([H])(C1=O)C([H])([H])C2([H])[H],0.1764837,0.22476507,8.217e-05,0.02358232,0.16926849,0.22599435,0.0001203,0.00751317,0.16926849,0.22599435,0.0001203,0.00751317,0.16914245,0.23851782,0.0001,0.0085
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+[H]OC1([H])C2([H])C([H])=C([H])C1(C([H])([H])[H])C2([H])[H],0.2266064,0.22971258,0.04747907,0.03280206,0.21714597,0.22061622,0.02796959,0.03980393,0.21714597,0.22061622,0.02796959,0.03980393,0.21647558,0.23211241,0.0667,0.0148
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+[H]C([H])([H])C12C([H])([H])OC(=O)C1([H])C2([H])[H],0.21742763,0.28239232,0.0021529,0.1063966,0.21042559,0.28048567,0.00261361,0.06619349,0.21042559,0.28048567,0.00261361,0.06619349,0.21218325,0.28667414,0.002,0.1043
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+[H]C([H])([H])C12N(C(=O)OC1([H])[H])C2([H])[H],0.23601242,0.26063713,0.00125044,0.02640871,0.22828871,0.24847,0.00124376,0.01998413,0.22828871,0.24847,0.00124376,0.01998413,0.22941869,0.25375409,0.0009,0.0204
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+[H]C([H])([H])C12OC1([H])C(=O)OC2([H])[H],0.19979223,0.25510036,0.00117078,0.00609416,0.19211414,0.24601287,0.00135992,0.00186881,0.19211414,0.24601287,0.00135992,0.00186881,0.19596578,0.25570916,0.0013,0.0021
+[H]N=C1OC([H])([H])C2(O[H])C([H])([H])C12[H],0.24628701,0.27432345,0.01745696,0.08375736,0.23677262,0.27503399,0.01251231,0.25923165,0.23677262,0.27503399,0.01251231,0.25923165,0.23974892,0.27287109,0.011,0.2345
+[H]OC12C([H])([H])N([H])C(=O)C1([H])C2([H])[H],0.2117614,0.25822213,0.00253448,0.08466539,0.20704348,0.26487984,0.00255667,0.0690779,0.20704348,0.26487984,0.00255667,0.0690779,0.20865899,0.26272828,0.0019,0.042
+[H]OC12C([H])([H])OC(=O)C1([H])C2([H])[H],0.21661921,0.27543127,0.00194038,0.00477851,0.20926846,0.26866173,0.00237799,0.02445331,0.20926846,0.26866173,0.00237799,0.02445331,0.2111947,0.27516792,0.0017,0.0133
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+[H]C1=C([H])C2(C([H])([H])[H])OC2([H])C1([H])C([H])([H])[H],0.2172689,0.2444661,0.00979722,0.09066935,0.21456236,0.23524665,0.00430543,0.08379961,0.21456236,0.23524665,0.00430543,0.08379961,0.22892992,0.23472162,0.0183,0.1071
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+[H]OC1([H])C([H])([H])C([H])([H])C2(C([H])([H])[H])N([H])C12[H],0.2623679,0.26401749,0.0155361,0.01737846,0.26740373,0.2759973,0.02209403,0.00298796,0.26740373,0.2759973,0.02209403,0.00298796,0.2628569,0.26706837,0.0059,0.0187
+[H]C([H])([H])C1([H])C([H])([H])C([H])([H])C2(C([H])([H])[H])C([H])([H])C12[H],0.28055995,0.29718363,0.03351011,0.01871664,0.28923442,0.30507465,0.02853462,0.00897404,0.28923442,0.30507465,0.02853462,0.00897404,0.28140061,0.29716239,0.0293,0.0103
+[H]OC12C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C1([H])C2([H])[H],0.26502949,0.28183053,0.00751501,0.04757039,0.28137933,0.29400566,0.00194647,0.03086103,0.28137933,0.29400566,0.00194647,0.03086103,0.26449592,0.2820474,0.0034,0.0433
+[H]C([H])([H])C1([H])C([H])([H])OC2(C([H])([H])[H])C([H])([H])C12[H],0.25055337,0.26344484,0.00955388,0.00628353,0.26190093,0.27357252,0.00782256,0.00415608,0.26190093,0.27357252,0.00782256,0.00415608,0.25946494,0.27262487,0.0086,0.0039
+[H]C([H])([H])C1([H])OC([H])([H])C2(C([H])([H])[H])C([H])([H])C12[H],0.27422049,0.29374373,0.05645937,0.01066282,0.28863373,0.30449904,0.05443111,0.00453384,0.28863373,0.30449904,0.05443111,0.00453384,0.28274931,0.29522938,0.0598,0.0002
+[H]N1C2([H])C([H])(C([H])([H])[H])OC([H])([H])C12C([H])([H])[H],0.24519201,0.26990256,0.01474884,0.03461835,0.25506442,0.27894411,0.01086363,0.02732842,0.25506442,0.27894411,0.01086363,0.02732842,0.2478301,0.28144838,0.0123,0.0388
+[H]OC12C([H])([H])OC([H])(C([H])([H])[H])C1([H])C2([H])[H],0.25640725,0.27387613,0.00554796,0.06423324,0.27059723,0.28717341,0.00612642,0.01423069,0.27059723,0.28717341,0.00612642,0.01423069,0.25520202,0.28255821,0.0054,0.0573
+[H]OC1([H])C([H])([H])C([H])([H])C2(O[H])C([H])([H])C12[H],0.2618192,0.26768031,0.00518082,0.00915904,0.27449954,0.28345212,0.00910255,0.00243525,0.27449954,0.28345212,0.00910255,0.00243525,0.26180587,0.26686258,0.0043,0.0042
+[H]C1=C([H])C2(C([H])([H])[H])C([H])=C([H])C1([H])C2([H])[H],0.20248623,0.22975508,0.00015506,0.03361748,0.18969891,0.21511352,0.00014092,0.01988689,0.18969891,0.21511352,0.00014092,0.01988689,0.19150073,0.22295081,0.0001,0.0381
+[H]OC12C([H])=C([H])C([H])(C([H])=C1[H])C2([H])[H],0.20500653,0.23240282,0.00012327,0.03236779,0.19176224,0.21667698,7.261e-05,0.01741515,0.19176224,0.21667698,7.261e-05,0.01741515,0.19355135,0.22514842,0.0001,0.0352
+[H]C1=C([H])C2(C([H])([H])[H])OC([H])([H])C1([H])C2([H])[H],0.21436783,0.26060599,0.01741302,0.10987565,0.2119929,0.25301353,0.01080032,0.11515713,0.2119929,0.25301353,0.01080032,0.11515713,0.22603408,0.24601468,0.011,0.127
+[H]C1=C([H])C2(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])C2([H])[H],0.25550401,0.27438521,0.12570214,0.04022328,0.24892061,0.27186054,0.12235815,0.00743603,0.24892061,0.27186054,0.12235815,0.00743603,0.24226625,0.27064041,0.134,0.0323
+[H]C1=C([H])C2(C([H])([H])[H])OC1([H])C([H])([H])C2([H])[H],0.22284706,0.25846342,0.00061885,0.11082026,0.22298238,0.2515391,0.00054566,0.11333305,0.22298238,0.2515391,0.00054566,0.11333305,0.23478409,0.24764268,0.0129,0.1184
+[H]C1=C([H])C2(C([H])([H])[H])C([H])([H])OC1([H])C2([H])[H],0.21429297,0.25909628,0.01721173,0.11752931,0.21140014,0.25170242,0.01094493,0.11326213,0.21140014,0.25170242,0.01094493,0.11326213,0.22526601,0.24494528,0.0109,0.1286
+[H]C1=C([H])C2(C([H])([H])[H])OC1([H])OC2([H])[H],0.22046707,0.23381458,0.03471708,0.01345921,0.21852716,0.23047872,0.02796108,0.01472422,0.21852716,0.23047872,0.02796108,0.01472422,0.22938561,0.23924546,0.0464,0.025
+[H]C1=C([H])C2(C([H])([H])[H])OC([H])([H])C1([H])O2,0.21979469,0.23490345,0.03800783,0.01278327,0.2187065,0.23194874,0.03046989,0.01463598,0.2187065,0.23194874,0.03046989,0.01463598,0.22916144,0.24113437,0.0499,0.0252
+[H]OC12C([H])=C([H])C([H])(C([H])([H])C1([H])[H])C2([H])[H],0.25241368,0.25705513,0.01382071,0.11037446,0.23960237,0.24992517,0.00862045,0.10807605,0.23960237,0.24992517,0.00862045,0.10807605,0.24405594,0.25278023,0.1233,0.0099
+[H]OC12C([H])=C([H])C([H])(OC1([H])[H])C2([H])[H],0.21460496,0.24635637,0.01911026,0.02311286,0.21073929,0.23475671,0.01213012,0.0148235,0.21073929,0.23475671,0.01213012,0.0148235,0.2245494,0.24421764,0.0124,0.0917
+[H]C([H])([H])C12OC([H])([H])C([H])(C([H])([H])O1)C2([H])[H],0.2644861,0.28367102,0.01177784,0.00071742,0.28047578,0.29765593,0.02092447,0.00241323,0.28047578,0.29765593,0.02092447,0.00241323,0.27966237,0.29424082,0.0154,0.0024
+[H]C([H])([H])C12C([H])([H])OC([H])(C([H])([H])C1([H])[H])C2([H])[H],0.25450738,0.2780712,0.008102,0.01042915,0.2679649,0.28852895,0.01013384,0.00326772,0.2679649,0.28852895,0.01013384,0.00326772,0.26871842,0.28894157,0.0095,0.0067
+[H]C([H])([H])C12C([H])([H])C([H])([H])C([H])(C([H])([H])C1([H])[H])C2([H])[H],0.30148012,0.31071471,0.00448337,0.02218766,0.30854506,0.31860257,0.00182516,0.01300697,0.30854506,0.31860257,0.00182516,0.01300697,0.30218235,0.31132191,0.0023,0.016
+[H]C([H])([H])C12OC([H])(C([H])([H])C1([H])[H])C([H])([H])C2([H])[H],0.26172042,0.28992541,0.01579075,0.00272731,0.28044716,0.30082968,0.00548494,0.01676687,0.28044716,0.30082968,0.00548494,0.01676687,0.28179383,0.30658125,0.0114,0.0051
+[H]C([H])([H])C12OC([H])([H])C([H])(O1)C([H])([H])C2([H])[H],0.27036812,0.29125503,0.00167279,0.03131636,0.28326132,0.30279121,0.00580621,0.00630218,0.28326132,0.30279121,0.00580621,0.00630218,0.28142633,0.30167889,0.0023,0.0248
+[H]C([H])([H])C12OC([H])(OC1([H])[H])C([H])([H])C2([H])[H],0.27171228,0.28942684,0.01588714,0.01481393,0.28164679,0.30567279,0.0164952,0.00804276,0.28164679,0.30567279,0.0164952,0.00804276,0.28253249,0.30147677,0.0155,0.0113
+[H]C([H])([H])C12C([H])([H])OC([H])(OC1([H])[H])C2([H])[H],0.26654383,0.28351107,0.02072389,0.00759475,0.27868677,0.29398061,0.02205133,0.00844177,0.27868677,0.29398061,0.02205133,0.00844177,0.28103679,0.29379616,0.0215,0.0131
+[H]C([H])([H])C12OC([H])([H])C([H])(OC1([H])[H])C2([H])[H],0.2620816,0.27360693,0.00184115,0.00320923,0.27659286,0.28852311,0.00160618,0.00234539,0.27659286,0.28852311,0.00160618,0.00234539,0.27462771,0.28534381,0.001,0.0028
+[H]OC12C([H])([H])OC([H])(C([H])([H])C1([H])[H])C2([H])[H],0.25647412,0.26215618,0.01522148,0.0121032,0.26712636,0.27592238,0.00774668,0.00856759,0.26712636,0.27592238,0.00774668,0.00856759,0.26088346,0.27332678,0.008,0.0178
+[H]OC12C([H])([H])C([H])([H])C([H])(C([H])([H])C1([H])[H])C2([H])[H],0.25848639,0.28621613,0.01253864,0.00013271,0.27448201,0.2889039,0.00433365,1.16e-06,0.27448201,0.2889039,0.00433365,1.16e-06,0.26111131,0.29107671,0.0083,0.0001
+[H]OC1([H])C2(C([H])([H])[H])C([H])([H])C([H])([H])C12C([H])([H])[H],0.24508247,0.26626101,0.00394575,0.01247444,0.25774179,0.27865804,0.00685997,0.00916013,0.25774179,0.27865804,0.00685997,0.00916013,0.24518047,0.26736604,0.0043,0.0108
+[H]OC1([H])C2(C([H])([H])[H])OC([H])([H])C12C([H])([H])[H],0.23118648,0.24785407,0.00037297,0.00400613,0.24127279,0.26172383,0.00260607,0.00604299,0.24127279,0.26172383,0.00260607,0.00604299,0.23548968,0.25413628,0.0009,0.0029
+[H]OC1([H])C2(C([H])([H])[H])OC([H])([H])C12O[H],0.21638908,0.24647575,0.00353094,0.00967567,0.22692389,0.25724945,0.00206982,0.00597698,0.22692389,0.25724945,0.00206982,0.00597698,0.22367109,0.24538627,0.0022,0.0067
+[H]C([H])([H])C1([H])C2(C([H])([H])[H])C([H])([H])C([H])([H])C12C([H])([H])[H],0.25418738,0.2816355,0.00363358,0.03182206,0.26752084,0.28905483,0.00324186,0.00058707,0.26752084,0.28905483,0.00324186,0.00058707,0.25787737,0.2791442,0.0041,0.0
+[H]OC12C([H])([H])C([H])([H])C1(C([H])([H])[H])C2([H])C([H])([H])[H],0.25228601,0.25754925,0.01572706,0.00067064,0.26855842,0.27378375,0.01367698,0.00119528,0.26855842,0.27378375,0.01367698,0.00119528,0.25565771,0.25793617,0.0123,0.002
+[H]OC12C([H])([H])OC1(C([H])([H])[H])C2([H])C([H])([H])[H],0.23758959,0.24530957,0.00948612,0.00467537,0.25579689,0.25925121,0.0108714,0.00340598,0.25579689,0.25925121,0.0108714,0.00340598,0.2462315,0.25224369,0.0072,0.0048
+[H]OC12C([H])([H])C([H])([H])C1(O[H])C2([H])C([H])([H])[H],0.23139456,0.25024542,0.00172252,0.0223611,0.24442008,0.26095622,0.00345883,0.0187976,0.24442008,0.26095622,0.00345883,0.0187976,0.2328474,0.251788,0.0006,0.0207
+[H]OC1([H])C2(O[H])C([H])([H])C([H])([H])C12O[H],0.24052273,0.25750757,0.00776815,0.00510895,0.25234412,0.26770853,0.0111685,0.00523025,0.25234412,0.26770853,0.0111685,0.00523025,0.24048024,0.25692188,0.0047,0.0041
+[H]C([H])([H])C12C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])C2([H])[H],0.27272957,0.28725341,0.01185087,0.00023648,0.28463943,0.29740816,0.01121451,0.00019617,0.28463943,0.29740816,0.01121451,0.00019617,0.27742801,0.29084519,0.0106,0.0002
+[H]C([H])([H])C12OC([H])([H])C1(C([H])([H])[H])OC2([H])[H],0.25086028,0.26406293,0.004078,0.00111209,0.26360778,0.27673279,0.00451546,4.3e-07,0.26360778,0.27673279,0.00451546,4.3e-07,0.26100106,0.2749805,0.0037,0.0011
+[H]C#CC1([H])C([H])([H])C([H])(C#C[H])C1([H])[H],0.26027864,0.26608446,2.421e-05,0.00025531,0.23850805,0.24493195,1.43e-05,0.00021247,0.23850805,0.24493195,1.43e-05,0.00021247,0.23466649,0.23900659,0.0,0.0001
+[H]C#CC1([H])C([H])([H])C([H])(C#N)C1([H])[H],0.26163066,0.27397105,7.81e-06,0.01727491,0.23957746,0.25138833,7.97e-06,0.01197621,0.23957746,0.25138833,7.97e-06,0.01197621,0.2353684,0.24565822,0.0,0.0083
+[H]C#CC1([H])OC([H])(C#N)C1([H])[H],0.23723563,0.24996715,0.02635442,0.00180564,0.21927403,0.23242433,0.01194184,0.01920252,0.21927403,0.23242433,0.01194184,0.01920252,0.21993736,0.23835245,0.0049,0.0265
+[H]C1([H])C([H])(C#N)C([H])([H])C1([H])C#N,0.29811387,0.30768039,1.464e-05,0.00176845,0.27080991,0.27972275,5.7e-07,0.00038563,0.27080991,0.27972275,5.7e-07,0.00038563,0.26959673,0.27595068,0.0,0.0002
+[H]N1C([H])(C#N)C([H])([H])C1([H])C#N,0.24028225,0.26605837,0.0206383,0.0078788,0.22502477,0.25444649,0.016935,0.00515669,0.22502477,0.25444649,0.016935,0.00515669,0.23557053,0.26367273,0.0183,0.0012
+[H]C#CC1([H])OC([H])(C([H])=O)C1([H])[H],0.15752725,0.23384181,0.00055475,0.01044168,0.15067368,0.21269692,0.00047733,0.00307453,0.15067368,0.21269692,0.00047733,0.00307453,0.15263097,0.22281116,0.0002,0.0019
+[H]C#CC1([H])C([H])([H])N(C([H])=O)C1([H])[H],0.20851384,0.24674674,0.00258929,0.27622658,0.20374934,0.24272393,0.00234531,0.00026805,0.20374934,0.24272393,0.00234531,0.00026805,0.2041131,0.23730509,0.0022,0.0001
+[H]C(=O)N1C([H])([H])C([H])(C#N)C1([H])[H],0.20781552,0.24767621,0.00249042,0.2549547,0.20309353,0.24325334,0.00226232,7.637e-05,0.20309353,0.24325334,0.00226232,7.637e-05,0.20330094,0.25218122,0.0021,0.2218
+[H]C(=O)C1([H])C([H])([H])C([H])(C([H])=O)C1([H])[H],0.15737764,0.16159073,4.847e-05,6.589e-05,0.15080075,0.15552901,3.236e-05,4.535e-05,0.15080075,0.15552901,3.236e-05,4.535e-05,0.1527596,0.1564088,0.0,0.0001
+[H]C(=O)C1([H])N([H])C([H])(C([H])=O)C1([H])[H],0.16176788,0.16566346,0.00045642,1.221e-05,0.15385066,0.15828188,0.00050087,0.0002456,0.15385066,0.15828188,0.00050087,0.0002456,0.15615523,0.16047695,0.0003,0.0
+[H]C(=O)C1([H])OC([H])(C([H])=O)C1([H])[H],0.15834575,0.16123897,0.00015504,7.431e-05,0.15012641,0.15465225,7.62e-05,5.67e-06,0.15012641,0.15465225,7.62e-05,5.67e-06,0.15303522,0.15572159,0.0001,0.0001
+[H]C(=O)N1C([H])([H])C([H])(C([H])=O)C1([H])[H],0.16447393,0.20904951,5.945e-05,0.00192002,0.15956803,0.18735267,6.098e-05,0.00328929,0.15956803,0.18735267,6.098e-05,0.00328929,0.1592238,0.20453572,0.0001,0.0017
+[H]C#CC1([H])OC(=NC([H])([H])[H])C1([H])[H],0.23961773,0.25095191,0.00658408,0.01714049,0.22656329,0.22944096,0.00645386,0.00836337,0.22656329,0.22944096,0.00645386,0.00836337,0.22565188,0.22973473,0.0021,0.0051
+[H]C([H])([H])N=C1OC([H])(C#N)C1([H])[H],0.23834162,0.2556579,0.00698179,0.00818894,0.22522395,0.23381352,0.00694281,0.0048706,0.22522395,0.23381352,0.00694281,0.0048706,0.22797077,0.25008651,0.0055,0.0072
+[H]C(=O)C1([H])OC(=NC([H])([H])[H])C1([H])[H],0.16154151,0.23953099,5.263e-05,0.00985916,0.15492825,0.20163394,4.56e-06,0.0016359,0.15492825,0.20163394,4.56e-06,0.0016359,0.15592371,0.22835296,0.0,0.0053
+[H]OC([H])([H])C1([H])OC(=NC([H])([H])[H])C1([H])[H],0.23952674,0.27158301,0.00700669,0.12731706,0.22689505,0.26794082,0.00728466,0.15892109,0.22689505,0.26794082,0.00728466,0.15892109,0.22964286,0.2711255,0.0055,0.2026
+[H]C#CC1([H])C([H])([H])C([H])(C([H])([H])C([H])([H])[H])C1([H])[H],0.26264768,0.27401579,6.06e-06,0.01011082,0.24223207,0.25308463,5.33e-06,0.0058394,0.24223207,0.25308463,5.33e-06,0.0058394,0.23650028,0.24593384,0.0,0.0054
+[H]C([H])([H])C([H])([H])C1([H])C([H])([H])C([H])(C#N)C1([H])[H],0.30114866,0.31236691,0.0001006,0.00906854,0.27549991,0.28888687,1.728e-05,0.00717877,0.27549991,0.28888687,1.728e-05,0.00717877,0.27267999,0.28432586,0.0,0.0081
+[H]C#CC1([H])OC([H])(C([H])([H])C([H])([H])[H])C1([H])[H],0.24511734,0.25517883,0.02081919,0.00051057,0.22966915,0.23981773,0.00764547,0.00765314,0.22966915,0.23981773,0.00764547,0.00765314,0.22613697,0.24283219,0.0028,0.0091
+[H]C([H])([H])C([H])([H])C1([H])OC([H])(C#N)C1([H])[H],0.24909353,0.27527979,0.01012175,0.00698629,0.23946808,0.26628115,0.00765576,0.00354991,0.23946808,0.26628115,0.00765576,0.00354991,0.25000566,0.26428645,0.0081,0.0013
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+[H]C1=C([H])C([H])(C([H])([H])C([H])([H])[H])C([H])([H])C1([H])C([H])([H])[H],0.26718254,0.27968508,0.34204778,0.02714218,0.2560395,0.28067714,0.30576901,0.01824984,0.2560395,0.28067714,0.30576901,0.01824984,0.25162998,0.27165836,0.3188,0.0197
+[H]C1=C([H])C([H])(C([H])([H])C([H])([H])[H])OC1([H])C([H])([H])[H],0.22625425,0.26699211,0.07488934,0.00067484,0.21799912,0.27473237,0.08231549,0.0009849,0.21799912,0.27473237,0.08231549,0.0009849,0.23108711,0.27041991,0.1308,0.001
+[H]OC1([H])C([H])=C([H])C([H])(OC([H])([H])[H])C1([H])[H],0.23421571,0.2381761,0.00449569,0.02117547,0.21806721,0.22095123,0.0080184,0.00556021,0.21806721,0.22095123,0.0080184,0.00556021,0.23615484,0.23975627,0.0052,0.0221
+[H]C1=C([H])C([H])(C([H])([H])[H])OC1([H])OC([H])([H])[H],0.24085845,0.26622616,0.05106161,0.02806561,0.23079703,0.24157301,0.04329752,0.02756054,0.23079703,0.24157301,0.04329752,0.02756054,0.24715759,0.26467967,0.1141,0.0562
+[H]OC([H])([H])C1([H])C([H])=C([H])C([H])(O[H])C1([H])[H],0.25027795,0.26643778,0.04195543,0.00360301,0.23576271,0.25550085,0.02894948,0.04959765,0.23576271,0.25550085,0.02894948,0.04959765,0.24710246,0.26120685,0.1234,0.1418
+[H]OC([H])([H])C1([H])C([H])([H])C([H])=C(C([H])([H])[H])C1([H])[H],0.26167638,0.26461947,0.00586824,0.00534315,0.25775809,0.2661405,0.2924409,0.01392515,0.25775809,0.2661405,0.2924409,0.01392515,0.25291253,0.25376879,0.0658,0.2376
+[H]OC([H])([H])C1([H])OC(C([H])([H])[H])=NC1([H])[H],0.24931258,0.25961902,0.00694286,0.09588668,0.23898209,0.25658163,0.00701712,0.10036095,0.23898209,0.25658163,0.00701712,0.10036095,0.24329523,0.25856825,0.0049,0.1152
+[H]C1=C(C([H])([H])[H])C([H])([H])C([H])(C([H])([H])C([H])([H])[H])C1([H])[H],0.26302409,0.26988908,0.01055689,0.28970331,0.25667833,0.26707513,0.2955089,0.01588987,0.25667833,0.26707513,0.2955089,0.01588987,0.25129189,0.25490067,0.2627,0.0274
+[H]C([H])([H])C1=NC([H])([H])C([H])(C([H])([H])C([H])([H])[H])O1,0.25055684,0.25836794,0.00621699,0.10732438,0.2411528,0.2589118,0.00645065,0.12322295,0.2411528,0.2589118,0.00645065,0.12322295,0.24432789,0.25834408,0.005,0.1227
+[H]C1=C(C([H])([H])[H])C([H])([H])C([H])(OC([H])([H])[H])C1([H])[H],0.26720159,0.26955608,0.07405766,0.01780124,0.25012265,0.25950746,0.04334984,0.2715916,0.25012265,0.25950746,0.04334984,0.2715916,0.25226574,0.25923342,0.2846,0.0151
+[H]N([H])C1=NC([H])([H])C([H])(OC([H])([H])[H])O1,0.24918959,0.27668272,0.01786322,0.04662193,0.25738759,0.26962637,0.04073403,0.00996907,0.25738759,0.26962637,0.04073403,0.00996907,0.24477256,0.27119165,0.0172,0.0144
+[H]C1([H])OC([H])(C([H])([H])C([H])([H])[H])C([H])([H])C1=O,0.16061535,0.22814419,0.00012827,0.0075784,0.15672092,0.21021211,0.00013105,0.01038924,0.15672092,0.21021211,0.00013105,0.01038924,0.15807355,0.23198379,0.0001,0.0105
+[H]N=C1OC([H])(C([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H],0.24960458,0.27211366,0.00831104,0.20119724,0.24106208,0.27838582,0.00829746,0.15826965,0.24106208,0.27838582,0.00829746,0.15826965,0.24275134,0.27536637,0.0064,0.1951
+[H]C([H])([H])C([H])([H])C1([H])C([H])([H])C(=O)C([H])([H])C1([H])[H],0.16093916,0.25679038,0.00020997,0.02248024,0.15742354,0.27091781,0.00019035,0.02055585,0.15742354,0.27091781,0.00019035,0.02055585,0.15853659,0.26761594,0.0001,0.0207
+[H]N1C(=O)C([H])([H])C([H])([H])C1([H])C([H])([H])C([H])([H])[H],0.21424616,0.25864413,0.00089871,0.00945023,0.21108602,0.26909542,0.00086916,0.001869,0.21108602,0.26909542,0.00086916,0.001869,0.21108078,0.26378666,0.0006,0.0016
+[H]N1C(=O)C([H])([H])C([H])(C([H])([H])C([H])([H])[H])C1([H])[H],0.21486788,0.25849866,0.00041761,0.01651879,0.2116572,0.27164992,0.00065908,0.00391259,0.2116572,0.27164992,0.00065908,0.00391259,0.21163936,0.26181322,0.0004,0.0011
+[H]N1C(=O)OC([H])(C([H])([H])C([H])([H])[H])C1([H])[H],0.26309486,0.26790333,0.00245457,0.00012198,0.25645168,0.28205606,0.00101272,0.00412114,0.25645168,0.28205606,0.00101272,0.00412114,0.2557606,0.26678908,0.0013,0.0004
+[H]N=C1OC([H])([H])C([H])(C([H])([H])C([H])([H])[H])O1,0.27495141,0.28446525,0.01233303,0.00908179,0.27330536,0.2836856,0.00935663,0.02146684,0.27330536,0.2836856,0.00935663,0.02146684,0.27404339,0.27563097,0.0128,0.0082
+[H]C([H])([H])C([H])([H])C1([H])C([H])([H])OC(=O)C1([H])[H],0.21895737,0.28575639,0.00052082,0.03334299,0.21292898,0.29335683,0.00086686,0.09058517,0.21292898,0.29335683,0.00086686,0.09058517,0.21331146,0.29345806,0.0005,0.0759
+[H]C([H])([H])C([H])([H])C1([H])OC(=O)OC1([H])[H],0.27129298,0.31264722,0.00042171,0.00569903,0.26107142,0.31676816,0.00016958,0.05278468,0.26107142,0.31676816,0.00016958,0.05278468,0.26088714,0.31550766,0.0002,0.0046
+[H]N=C1OC([H])(C([H])([H])C([H])([H])[H])OC1([H])[H],0.25179442,0.27848677,0.00913303,0.18878322,0.24279838,0.26472799,0.00935764,0.04216698,0.24279838,0.26472799,0.00935764,0.04216698,0.24404859,0.28043043,0.0072,0.1419
+[H]C1([H])OC([H])(C([H])([H])C([H])([H])[H])OC1=O,0.22049399,0.27826554,0.00073998,0.08072143,0.21360209,0.25893475,0.00133243,0.03668506,0.21360209,0.25893475,0.00133243,0.03668506,0.21437351,0.27595803,0.0008,0.047
+[H]C1([H])C(=O)C([H])([H])C([H])([H])N1C([H])([H])C([H])([H])[H],0.15128423,0.20705138,0.00069129,0.0017038,0.14488306,0.19052932,0.00100478,0.00190798,0.14488306,0.19052932,0.00100478,0.00190798,0.15023124,0.20788358,0.0004,0.0017
+[H]N=C1OC([H])(OC([H])([H])[H])C([H])([H])C1([H])[H],0.24878733,0.28437946,0.00876605,0.25193497,0.24000772,0.28569188,0.00863927,0.08661908,0.24000772,0.28569188,0.00863927,0.08661908,0.24185834,0.28470805,0.0068,0.2367
+[H]C([H])([H])OC1([H])C([H])([H])C(=O)C([H])([H])C1([H])[H],0.16072124,0.25555699,0.00028757,0.00511632,0.15706493,0.22422926,0.00022444,0.00073616,0.15706493,0.22422926,0.00022444,0.00073616,0.15846677,0.25657277,0.0002,0.0026
+[H]C([H])([H])OC1([H])OC(=O)C([H])([H])C1([H])[H],0.21875154,0.2938864,0.00047494,0.04987472,0.21240363,0.27400262,0.00081375,0.00145159,0.21240363,0.27400262,0.00081375,0.00145159,0.21296969,0.29877202,0.0005,0.0328
+[H]N1C(=O)C([H])([H])C([H])(OC([H])([H])[H])C1([H])[H],0.21739272,0.26156654,0.00040974,0.01943524,0.21390899,0.27162259,0.00082423,0.01314548,0.21390899,0.27162259,0.00082423,0.01314548,0.21384432,0.26264008,0.0004,0.0016
+[H]N1C(=O)OC([H])(OC([H])([H])[H])C1([H])[H],0.26731233,0.26991808,0.00084866,6.317e-05,0.26007587,0.28383057,0.00030892,0.00693331,0.26007587,0.28383057,0.00030892,0.00693331,0.25939879,0.26752039,0.0004,0.0003
+[H]N=C1OC([H])([H])C([H])(OC([H])([H])[H])O1,0.28245142,0.28528664,0.01292494,0.00497391,0.27410459,0.29259834,0.00834462,0.03063908,0.27410459,0.29259834,0.00834462,0.03063908,0.27451746,0.28168725,0.0075,0.0121
+[H]C([H])([H])OC1([H])C([H])([H])OC(=O)C1([H])[H],0.22066606,0.27910131,0.00083851,0.02579961,0.21429369,0.26509747,0.00133768,0.01798694,0.21429369,0.26509747,0.00133768,0.01798694,0.21478511,0.28415313,0.0008,0.0168
+[H]C([H])([H])OC1([H])OC(=O)OC1([H])[H],0.27210007,0.31270663,0.00018847,0.01526791,0.2616399,0.31519679,6.815e-05,0.00906633,0.2616399,0.31519679,6.815e-05,0.00906633,0.26142735,0.31593395,0.0001,0.0116
+[H]OC([H])([H])C1([H])N([H])C([H])([H])C(=O)C1([H])[H],0.16294645,0.20768802,4.043e-05,0.00402627,0.15934231,0.17793349,8.75e-05,0.00499216,0.15934231,0.17793349,8.75e-05,0.00499216,0.16021603,0.20286363,0.0,0.0046
+[H]OC([H])([H])C1([H])OC([H])([H])C(=O)C1([H])[H],0.16157933,0.23178314,9.553e-05,0.00833229,0.1577429,0.20649531,0.00011422,0.00840994,0.1577429,0.20649531,0.00011422,0.00840994,0.15883793,0.23418508,0.0001,0.0108
+[H]OC([H])([H])C1([H])C([H])([H])C(=O)N([H])C1([H])[H],0.21607664,0.25843807,0.00051411,0.01258672,0.21291879,0.2713729,0.00086886,0.01095608,0.21291879,0.2713729,0.00086886,0.01095608,0.21272714,0.26135018,0.0005,0.0012
+[H]OC([H])([H])C1([H])N([H])C(=O)N([H])C1([H])[H],0.25220255,0.26038611,0.00257664,0.00300221,0.24817207,0.26856618,0.0013106,0.01819867,0.24817207,0.26856618,0.0013106,0.01819867,0.24705101,0.26038367,0.0016,0.0024
+[H]OC([H])([H])C1([H])OC(=O)N([H])C1([H])[H],0.26546032,0.26764023,0.00111882,0.00023077,0.2587801,0.27989602,0.00041219,0.00404524,0.2587801,0.27989602,0.00041219,0.00404524,0.25766789,0.26642893,0.0006,0.0004
+[H]N=C1OC([H])([H])C([H])(C([H])([H])O[H])O1,0.27543346,0.28389227,0.01330504,0.00743115,0.27275763,0.28549483,0.00859577,0.01540887,0.27275763,0.28549483,0.00859577,0.01540887,0.27325328,0.27555379,0.0112,0.0101
+[H]OC([H])([H])C1([H])C([H])([H])OC(=O)C1([H])[H],0.21954287,0.27245561,0.00070149,0.00138696,0.21341452,0.28202534,0.00118337,0.00240128,0.21341452,0.28202534,0.00118337,0.00240128,0.21382962,0.2696739,0.0007,0.0006
+[H]OC([H])([H])C1([H])N([H])C(=O)OC1([H])[H],0.26285748,0.27587224,0.00296102,0.00015778,0.25591536,0.28060048,0.00118538,0.03113882,0.25591536,0.28060048,0.00118538,0.03113882,0.25533431,0.27292989,0.0014,0.0001
+[H]OC([H])([H])C1([H])OC(=O)OC1([H])[H],0.27213801,0.28810039,7.975e-05,0.0045505,0.26191289,0.29194806,4.101e-05,0.00707475,0.26191289,0.29194806,4.101e-05,0.00707475,0.26142,0.28633237,0.0,0.0033
+[H]N=C1OC([H])(C([H])([H])O[H])OC1([H])[H],0.25124591,0.26690955,0.00923007,0.02231389,0.24208515,0.25468271,0.00896371,0.03595548,0.24208515,0.25468271,0.00896371,0.03595548,0.24361863,0.26734767,0.0071,0.0181
+[H]OC([H])([H])C1([H])OC(=O)C([H])([H])O1,0.22258225,0.26772522,0.00043549,0.05441364,0.21569239,0.2417491,0.00090607,0.03558881,0.21569239,0.2417491,0.00090607,0.03558881,0.21633225,0.26372418,0.0005,0.0398
+[H]OC([H])([H])C1([H])C([H])=C(C([H])([H])[H])C([H])([H])C1([H])[H],0.2554254,0.26675905,0.12733253,0.031208,0.24394062,0.26417061,0.21780723,0.10558518,0.24394062,0.26417061,0.21780723,0.10558518,0.24370315,0.2571975,0.2515,0.0561
+[H]OC([H])([H])C1([H])OC([H])([H])C(C([H])([H])[H])=C1[H],0.23518067,0.26169739,0.11046746,0.00896077,0.22120091,0.25754551,0.11303716,0.01314912,0.22120091,0.25754551,0.11303716,0.01314912,0.23632756,0.26062622,0.1992,0.0069
+[H]OC([H])([H])C1([H])N=C(C([H])([H])[H])OC1([H])[H],0.25128807,0.25497201,0.01717053,0.13946752,0.24317727,0.24679448,0.00563175,0.10741067,0.24317727,0.24679448,0.00563175,0.10741067,0.24608818,0.25370999,0.0071,0.158
+[H]C1=C(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])C([H])([H])C([H])([H])[H],0.26218404,0.26631644,0.10347588,0.31080982,0.25291952,0.26941105,0.38339786,0.0249878,0.25291952,0.26941105,0.38339786,0.0249878,0.24867166,0.25560626,0.3672,0.02
+[H]C([H])([H])C1=NC([H])(C([H])([H])C([H])([H])[H])C([H])([H])O1,0.24838535,0.25587074,0.00548637,0.1539795,0.23963902,0.25552324,0.00545719,0.17401431,0.23963902,0.25552324,0.00545719,0.17401431,0.2426558,0.25535636,0.0043,0.1741
+[H]C1=C(C([H])([H])[H])C([H])([H])OC1([H])C([H])([H])C([H])([H])[H],0.23445877,0.25857028,0.11303578,0.01344498,0.22315896,0.26937412,0.12219572,0.02722774,0.22315896,0.26937412,0.12219572,0.02722774,0.23665831,0.25819709,0.2104,0.0096
+[H]C1=C(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])OC([H])([H])[H],0.24976544,0.26916674,0.01461806,0.19420824,0.23594435,0.25784739,0.0081023,0.38765276,0.23594435,0.25784739,0.0081023,0.38765276,0.25264794,0.25684471,0.2558,0.1199
+[H]C1=C(C([H])([H])[H])C([H])([H])OC1([H])OC([H])([H])[H],0.25013261,0.27098202,0.05792633,0.05623653,0.23726012,0.24599972,0.05304239,0.03983117,0.23726012,0.24599972,0.05304239,0.03983117,0.25344907,0.26787318,0.2242,0.1171
+[H]OC([H])([H])C1([H])C([H])([H])OC([H])(C([H])([H])[H])C1([H])[H],0.26776395,0.26939078,0.00086291,0.03429311,0.28105387,0.28310296,0.00057367,0.02727096,0.28105387,0.28310296,0.00057367,0.02727096,0.26508758,0.28036795,0.0003,0.0286
+[H]OC([H])([H])C1([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C1([H])[H],0.26496276,0.3163374,0.00041858,0.01653725,0.2782168,0.30513183,0.00107309,0.00495017,0.2782168,0.30513183,0.00107309,0.00495017,0.26248941,0.31215612,0.0001,0.0119
+[H]OC([H])([H])C1([H])OC([H])([H])C([H])(C([H])([H])[H])C1([H])[H],0.27431473,0.28864796,0.03431534,0.00220469,0.28503793,0.29893262,0.02100218,0.01163177,0.28503793,0.29893262,0.02100218,0.01163177,0.28231199,0.28947444,0.0166,0.0097
+[H]OC([H])([H])C1([H])OC([H])([H])C([H])(C([H])([H])[H])O1,0.27442638,0.28909082,0.00730963,0.00417784,0.28517936,0.3006419,0.00789077,0.01133138,0.28517936,0.3006419,0.00789077,0.01133138,0.27800497,0.29234456,0.0062,0.0085
+[H]C([H])([H])C([H])([H])C1([H])OC([H])([H])C([H])(C([H])([H])[H])C1([H])[H],0.25915385,0.2832851,0.01543764,0.01492862,0.27260769,0.29086762,0.01265728,0.01895627,0.27260769,0.29086762,0.01265728,0.01895627,0.27058896,0.29182272,0.0144,0.0138
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+[H]C([H])([H])OC12C([H])([H])C([H])([H])C1(C([H])([H])[H])C2([H])[H],0.26854507,0.2732302,0.01436158,0.03810875,0.2838658,0.28791088,0.01523712,0.0246409,0.2838658,0.28791088,0.01523712,0.0246409,0.27449174,0.27824384,0.0224,0.0206
+[H]OC([H])([H])C12C([H])([H])C([H])([H])C1(O[H])C2([H])[H],0.26212069,0.26468042,0.0142007,0.0305116,0.27262293,0.28023195,0.02129639,0.07548011,0.27262293,0.28023195,0.02129639,0.07548011,0.26017052,0.26586667,0.0049,0.0258
+[H]OC([H])([H])C12OC([H])([H])C1(O[H])C2([H])[H],0.24313092,0.25388772,0.00162142,0.0548442,0.25565119,0.26654178,0.01212201,0.0444321,0.25565119,0.26654178,0.01212201,0.0444321,0.2491053,0.25905702,0.0028,0.0479
+[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C([H])([H])C12C([H])([H])C2([H])[H],0.29207979,0.29802707,0.00447066,0.00591012,0.30021433,0.3058252,0.00719915,0.00997708,0.30021433,0.3058252,0.00719915,0.00997708,0.29366753,0.29906968,0.0041,0.0061
+[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C([H])([H])C12OC2([H])[H],0.27917278,0.2830614,0.00391578,0.00222833,0.28578165,0.29525457,0.00057323,0.00315715,0.28578165,0.29525457,0.00057323,0.00315715,0.287207,0.29653398,0.0012,0.0047
+[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])OC12C([H])([H])C2([H])[H],0.25064333,0.25401259,0.0010641,0.00048387,0.26007831,0.26248297,0.00071909,9.579e-05,0.26007831,0.26248297,0.00071909,9.579e-05,0.26017052,0.26352574,0.0006,0.0003
+[H]C([H])([H])C1(C([H])([H])[H])OC([H])([H])C12C([H])([H])C2([H])[H],0.26283287,0.26588661,0.0038223,0.00126382,0.27604515,0.27949178,0.00216098,0.00060746,0.27604515,0.27949178,0.00216098,0.00060746,0.27193766,0.27824752,0.0023,0.0027
+[H]N1C([H])([H])C12C([H])([H])OC2(C([H])([H])[H])C([H])([H])[H],0.25540742,0.26569229,0.00578586,0.00370029,0.26223214,0.27679055,0.00385355,0.00106465,0.26223214,0.27679055,0.00385355,0.00106465,0.25703213,0.27580736,0.0051,0.0017
+[H]C([H])([H])C1(C([H])([H])[H])OC([H])([H])C12OC2([H])[H],0.26789258,0.27889574,0.00300809,0.00126826,0.28259785,0.29082195,0.00090567,0.00057696,0.28259785,0.29082195,0.00090567,0.00057696,0.27659012,0.29055854,0.0017,0.0017
+[H]OC1(C([H])([H])[H])C([H])([H])C([H])([H])C12C([H])([H])C2([H])[H],0.2618823,0.29678788,0.01657829,0.00387713,0.27404737,0.30448502,0.01124842,0.00394364,0.27404737,0.30448502,0.01124842,0.00394364,0.26405125,0.29806643,0.0117,0.0037
+[H]OC1(C([H])([H])[H])C([H])([H])C([H])([H])C12N([H])C2([H])[H],0.25923975,0.27068363,0.00882279,0.01244361,0.26067905,0.28019192,0.00606142,0.00458145,0.26067905,0.28019192,0.00606142,0.00458145,0.2616846,0.27282699,0.0064,0.0097
+[H]OC1(C([H])([H])[H])C([H])([H])OC12C([H])([H])C2([H])[H],0.24907373,0.25948348,0.00238789,0.00051516,0.25654884,0.26535125,0.00105648,0.00028193,0.25654884,0.26535125,0.00105648,0.00028193,0.25773772,0.26622314,0.002,0.0033
+[H]C([H])([H])C1(C([H])([H])[H])C(=O)C2([H])C([H])([H])C21[H],0.16763688,0.25021794,0.00089134,0.07100714,0.16211456,0.24176012,0.00096484,0.03999382,0.16211456,0.24176012,0.00096484,0.03999382,0.16367782,0.24603673,0.0009,0.0551
+[H]C([H])([H])C1(C([H])([H])[H])C(=O)N2C([H])([H])C21[H],0.18091775,0.23733219,0.00316888,0.00839625,0.17497355,0.2279081,0.00272901,0.00464193,0.17497355,0.2279081,0.00272901,0.00464193,0.17752864,0.23522508,0.0022,0.0045
+[H]N1C2([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])C12[H],0.16282759,0.21376662,0.00136188,0.01701912,0.1561752,0.19966002,0.00115224,0.01282576,0.1561752,0.19966002,0.00115224,0.01282576,0.15854026,0.21073533,0.0011,0.0162
+[H]C([H])([H])C1(C([H])([H])[H])C(=O)C2([H])OC21[H],0.15710623,0.22456614,0.00055611,0.00351492,0.15058597,0.21508257,0.00059649,0.00489584,0.15058597,0.21508257,0.00059649,0.00489584,0.15314914,0.22646404,0.0007,0.0077
+[H]C([H])([H])C1(C([H])([H])[H])C(=O)C2([H])N1C2([H])[H],0.16443458,0.21548983,0.00405882,0.05593033,0.15870754,0.21051967,0.00303536,0.03845688,0.15870754,0.21051967,0.00303536,0.03845688,0.16070847,0.22300961,0.0024,0.0504
+[H]OC1(C([H])([H])[H])C(=O)C2([H])C([H])([H])C21[H],0.16571497,0.24556051,0.00126569,0.08209673,0.15964436,0.23362028,0.00112197,0.02329219,0.15964436,0.23362028,0.00112197,0.02329219,0.16199103,0.24223685,0.001,0.0668
+[H]N=C1N2C([H])([H])C2([H])C1(O[H])C([H])([H])[H],0.20967615,0.24004295,0.01144443,0.00286315,0.20200561,0.23199778,0.00845008,0.00153419,0.20200561,0.23199778,0.00845008,0.00153419,0.20779906,0.23731244,0.0082,0.0018
+[H]OC1(C([H])([H])[H])C(=O)N2C([H])([H])C21[H],0.17440779,0.23360549,0.00312872,0.0041776,0.16695201,0.22300489,0.00250677,0.00202539,0.16695201,0.22300489,0.00250677,0.00202539,0.17111956,0.23026392,0.0021,0.0019
+[H]OC1(C([H])([H])[H])C(=O)C2([H])N([H])C21[H],0.16118706,0.21108128,0.00191016,0.02396081,0.15385951,0.19627978,0.00156595,0.01673717,0.15385951,0.19627978,0.00156595,0.01673717,0.15685347,0.20779171,0.0013,0.0214
+[H]OC1(C([H])([H])[H])C(=O)C2([H])OC21[H],0.15570561,0.2218036,0.00096154,0.00523157,0.14810764,0.20907677,0.00090986,0.00600907,0.14810764,0.20907677,0.00090986,0.00600907,0.15135577,0.22280014,0.0009,0.0092
+[H]OC1([H])C2([H])N(C2([H])[H])C1(C([H])([H])[H])C([H])([H])[H],0.24210067,0.26889933,0.02534056,0.03501803,0.25618488,0.28108836,0.01799441,0.01531483,0.25618488,0.28108836,0.01799441,0.01531483,0.25096482,0.27299236,0.017,0.0213
+[H]OC1([H])C2([H])C([H])([H])C2([H])C1(C([H])([H])[H])C([H])([H])[H],0.25256021,0.28589734,0.00238989,0.01403728,0.26560017,0.29278846,0.00273324,0.00671883,0.26560017,0.29278846,0.00273324,0.00671883,0.25417671,0.28675866,0.0021,0.0085
+[H]OC1([H])C2([H])N([H])C2([H])C1(C([H])([H])[H])C([H])([H])[H],0.24655185,0.27406866,0.00387629,0.01580646,0.25843876,0.28258182,0.00189953,0.01464796,0.25843876,0.28258182,0.00189953,0.01464796,0.24805427,0.2779278,0.004,0.0113
+[H]OC1([H])C2([H])C([H])([H])C2([H])C1(O[H])C([H])([H])[H],0.25932877,0.2677587,0.00241527,0.01295495,0.27042024,0.28169508,0.00123647,0.00655834,0.27042024,0.28169508,0.00123647,0.00655834,0.2598802,0.26924026,0.0019,0.009
+[H]OC1([H])C2([H])N([H])C2([H])C1(O[H])C([H])([H])[H],0.24700249,0.2664377,0.00453671,0.00824389,0.25727865,0.27568635,0.00132372,0.00667909,0.25727865,0.27568635,0.00132372,0.00667909,0.24816452,0.26773721,0.0044,0.0064
+[H]OC1([H])C2([H])OC2([H])C1(O[H])C([H])([H])[H],0.2583102,0.26404519,0.00564982,0.00662609,0.2658795,0.27590852,0.00321092,0.00123569,0.2658795,0.27590852,0.00321092,0.00123569,0.25950169,0.2671676,0.0045,0.0041
+[H]C([H])([H])C1([H])C2([H])C([H])([H])C2([H])C1(C([H])([H])[H])C([H])([H])[H],0.2804458,0.2946963,0.00223603,0.0152799,0.28886848,0.305315,0.00083722,0.00860492,0.28886848,0.305315,0.00083722,0.00860492,0.28237814,0.29805173,0.0014,0.0095
+[H]C([H])([H])C1([H])N2C([H])([H])C2([H])C1(C([H])([H])[H])C([H])([H])[H],0.25205811,0.26340092,0.01838224,0.02404439,0.26130539,0.27640964,0.00767411,0.00681819,0.26130539,0.27640964,0.00767411,0.00681819,0.26497734,0.27045299,0.0092,0.0242
+[H]OC1(C([H])([H])[H])C([H])(C([H])([H])[H])N2C([H])([H])C21[H],0.24117687,0.26188051,0.01735816,0.00305156,0.25042665,0.2708109,0.00586265,0.00106291,0.25042665,0.2708109,0.00586265,0.00106291,0.24937357,0.26972902,0.0097,0.005
+[H]C1=C([H])C(C([H])([H])[H])(C([H])([H])[H])C2([H])C([H])([H])C12[H],0.24478215,0.27097313,0.14543619,0.01069379,0.23680394,0.26084197,0.13984873,0.03569215,0.23680394,0.26084197,0.13984873,0.03569215,0.23467752,0.2668001,0.153,0.0113
+[H]C1=C([H])C(C([H])([H])[H])(C([H])([H])[H])C2([H])OC12[H],0.21814427,0.24699485,0.00967884,0.1068475,0.21490173,0.23850257,0.00415831,0.09742094,0.21490173,0.23850257,0.00415831,0.09742094,0.22820229,0.23635696,0.0208,0.1113
+[H]OC1(C([H])([H])[H])C([H])=C([H])C2([H])C([H])([H])C21[H],0.23824153,0.25488311,0.0956341,0.03412786,0.22762292,0.24186399,0.06297423,0.04849927,0.22762292,0.24186399,0.06297423,0.04849927,0.23050279,0.25409219,0.1226,0.0131
+[H]OC1(C([H])([H])[H])C([H])=C([H])C2([H])OC21[H],0.21445256,0.23962713,0.01141262,0.04571691,0.20861999,0.22518842,0.00751356,0.01955672,0.20861999,0.22518842,0.00751356,0.01955672,0.22227829,0.23323694,0.0271,0.0676
+[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C([H])([H])C2([H])C([H])([H])C21[H],0.29103524,0.30322191,0.00245178,0.00820247,0.29631346,0.30851917,0.00254495,0.0061905,0.29631346,0.30851917,0.00254495,0.0061905,0.2901984,0.30228525,0.0012,0.0047
+[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C([H])([H])C2([H])OC21[H],0.28121229,0.29744161,0.02561967,0.00854664,0.29726959,0.30837332,0.01467096,0.00033313,0.29726959,0.30837332,0.01467096,0.00033313,0.29841187,0.3090802,0.0162,0.0071
+[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C([H])([H])N2C([H])([H])C21[H],0.25371928,0.27163502,0.00315356,0.00860206,0.26096727,0.28066779,0.00317673,0.00601711,0.26096727,0.28066779,0.00317673,0.00601711,0.26428277,0.27894208,0.0012,0.0093
+[H]C([H])([H])C1(C([H])([H])[H])OC([H])([H])C2([H])C([H])([H])C21[H],0.26981478,0.29209108,0.00389286,0.0303009,0.28103432,0.30537874,0.00313409,0.0040497,0.28103432,0.30537874,0.00313409,0.0040497,0.28144471,0.30245797,0.0019,0.0087
+[H]N1C2([H])C([H])([H])OC(C([H])([H])[H])(C([H])([H])[H])C12[H],0.2461617,0.26560477,0.00698983,0.00235222,0.25630897,0.27485836,0.00595357,0.0051353,0.25630897,0.27485836,0.00595357,0.0051353,0.24794402,0.2789678,0.0048,0.001
+[H]C([H])([H])C1(C([H])([H])[H])OC([H])([H])C2([H])OC21[H],0.2751059,0.28707653,0.00640369,0.02187634,0.28825761,0.30109222,0.00302826,0.00249369,0.28825761,0.30109222,0.00302826,0.00249369,0.28644262,0.30076015,0.0032,0.003
+[H]OC1(C([H])([H])[H])C([H])([H])C([H])([H])C2([H])C([H])([H])C21[H],0.26429611,0.29687905,0.01388757,0.01082018,0.27707368,0.2997933,0.00656987,0.00705402,0.27707368,0.2997933,0.00656987,0.00705402,0.26724109,0.29712197,0.0091,0.0081
+[H]OC1(C([H])([H])[H])C([H])([H])C([H])([H])C2([H])N([H])C21[H],0.24885254,0.26668695,0.00511191,0.01376281,0.26006852,0.2781151,0.00323873,0.00514635,0.26006852,0.2781151,0.00323873,0.00514635,0.25021513,0.26890216,0.0039,0.0094
+[H]OC1(C([H])([H])[H])C([H])([H])C([H])([H])N2C([H])([H])C21[H],0.2522847,0.26709718,0.00829357,0.01148817,0.25698797,0.2794539,0.0071738,0.00521057,0.25698797,0.2794539,0.0071738,0.00521057,0.26323174,0.26972902,0.006,0.0072
+[H]OC1(C([H])([H])[H])C([H])([H])OC2([H])C([H])([H])C21[H],0.25118981,0.27082018,0.00509686,0.00083358,0.25733125,0.27517777,0.00298812,0.00190585,0.25733125,0.27517777,0.00298812,0.00190585,0.25896882,0.27285272,0.0044,0.0053
+[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])C([H])([H])C1([H])[H],0.27736361,0.28247922,0.01127277,0.00906709,0.28201503,0.28372678,0.00055899,0.00914992,0.28201503,0.28372678,0.00055899,0.00914992,0.27599478,0.27947494,0.0051,0.0083
+[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC1([H])[H],0.28777844,0.29441672,0.03640944,0.01875869,0.29348329,0.30407939,0.03121703,0.00226215,0.29348329,0.30407939,0.03121703,0.00226215,0.28550551,0.30044043,0.0325,0.0005
+[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])N1C([H])([H])C1([H])[H],0.26220804,0.27779527,0.06075368,0.01649636,0.2721468,0.2885937,0.0442938,0.02624297,0.2721468,0.2885937,0.0442938,0.02624297,0.27022881,0.28266479,0.04,0.0136
+[H]N1C([H])([H])C1([H])C1([H])N([H])C1(C([H])([H])[H])C([H])([H])[H],0.25391097,0.27788939,0.02304592,0.00273437,0.25922258,0.28065936,0.02088664,0.00278684,0.25922258,0.28065936,0.02088664,0.00278684,0.25664994,0.27973586,0.0209,0.0038
+[H]N1C([H])(C2([H])OC2([H])[H])C1(C([H])([H])[H])C([H])([H])[H],0.25822972,0.28224636,0.01009511,0.02850235,0.26482857,0.28609474,0.00518517,0.05491343,0.26482857,0.28609474,0.00518517,0.05491343,0.26070706,0.28759655,0.0086,0.0256
+[H]C([H])([H])C1(C([H])([H])[H])OC1([H])C1([H])C([H])([H])C1([H])[H],0.28195117,0.29511326,0.00867737,0.03207778,0.29732069,0.29960524,0.00858996,0.00701596,0.29732069,0.29960524,0.00858996,0.00701596,0.29608564,0.29886389,0.0066,0.0063
+[H]N1C([H])([H])C1([H])C1([H])OC1(C([H])([H])[H])C([H])([H])[H],0.27792861,0.28845408,0.00916854,0.03672314,0.28685273,0.29629258,0.01942485,0.01767133,0.28685273,0.29629258,0.01942485,0.01767133,0.27765585,0.28897832,0.009,0.0348
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+[H]C1=C([H])C([H])([H])OC(C([H])([H])[H])=NC1([H])[H],0.21669259,0.23545296,0.00373255,0.01179961,0.20645077,0.22029707,0.00368538,0.00712642,0.20645077,0.22029707,0.00368538,0.00712642,0.21067653,0.23697802,0.0035,0.0251
+[H]C1=NC([H])([H])C(C([H])([H])[H])=C([H])C([H])([H])O1,0.21591864,0.22270759,0.00802234,0.01064758,0.20317327,0.20769599,0.01471465,0.00331509,0.20317327,0.20769599,0.01471465,0.00331509,0.20859652,0.22189978,0.0041,0.0433
+[H]C1=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.25882014,0.26230516,0.28491389,0.01598432,0.24967233,0.26146959,0.29074364,0.00953938,0.24967233,0.26146959,0.29074364,0.00953938,0.24419927,0.25447438,0.2821,0.007
+[H]C1=C(C([H])([H])[H])C([H])([H])C([H])([H])OC([H])([H])C1([H])[H],0.24537105,0.26241464,0.12294145,0.00369433,0.23133106,0.26379583,0.08537801,0.02538725,0.23133106,0.26379583,0.08537801,0.02538725,0.24057578,0.25667199,0.226,0.0057
+[H]C1=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])OC1([H])[H],0.23442677,0.25933779,0.0119367,0.25545464,0.22485948,0.24853623,0.00577096,0.2607992,0.22485948,0.24853623,0.00577096,0.2607992,0.23814298,0.2467019,0.0958,0.1761
+[H]C1=C(C([H])([H])[H])C([H])([H])OC([H])([H])OC1([H])[H],0.24625558,0.26606167,0.00182608,0.30009144,0.23558102,0.25101168,0.00404511,0.26366709,0.23558102,0.25101168,0.00404511,0.26366709,0.25024086,0.25246419,0.1796,0.155
+[H]C([H])([H])C1=NC([H])([H])C([H])([H])C([H])([H])C([H])([H])O1,0.20931418,0.25908232,0.00164501,0.0924229,0.19967684,0.2567627,0.0012451,0.09680323,0.19967684,0.2567627,0.0012451,0.09680323,0.20387056,0.25924077,0.0011,0.1288
+[H]C1([H])OC(C([H])([H])[H])=NC([H])([H])C([H])([H])O1,0.21248563,0.26985789,0.00245843,0.12559502,0.20225941,0.26299499,0.00218458,0.12204796,0.20225941,0.26299499,0.00218458,0.12204796,0.20677008,0.26641423,0.0018,0.178
+[H]C1=C([H])C([H])=C([H])C([H])(C([H])([H])[H])C([H])=C1[H],0.17452452,0.19448399,0.10782585,0.00333872,0.16249244,0.18966593,0.08744957,0.00466006,0.16249244,0.18966593,0.08744957,0.00466006,0.16333973,0.19614585,0.0908,0.004
+[H]OC1([H])C([H])=C([H])C([H])=C([H])C([H])=C1[H],0.18534023,0.19084014,0.15479602,0.00183412,0.17370293,0.18414247,0.12444395,0.00791929,0.17370293,0.18414247,0.12444395,0.00791929,0.17382063,0.19411729,0.1288,0.0018
+[H]C1=C([H])C([H])(C([H])([H])[H])C([H])=C([H])C([H])([H])C1([H])[H],0.25300759,0.26359389,0.01679821,0.05340831,0.23159284,0.23704322,0.01027162,0.01611638,0.23159284,0.23704322,0.01027162,0.01611638,0.23910214,0.25156016,0.0183,0.0486
+[H]C1=NC([H])(C([H])([H])[H])C([H])=C([H])C([H])([H])O1,0.22008478,0.22831508,0.00564566,0.00221153,0.20885826,0.21320005,0.00391157,0.00427992,0.20885826,0.21320005,0.00391157,0.00427992,0.2113123,0.23198379,0.0049,0.0072
+[H]OC1([H])C([H])=C([H])C([H])([H])C([H])([H])C([H])=C1[H],0.24400802,0.25869095,0.02507417,0.00126045,0.22424138,0.23074234,0.00495421,0.0061147,0.22424138,0.23074234,0.00495421,0.0061147,0.23600049,0.24669455,0.0239,0.0063
+[H]C1=C([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C([H])=C1[H],0.19855387,0.24893604,0.23071378,0.0040543,0.18611973,0.2443437,0.20819646,0.00238608,0.18611973,0.2443437,0.20819646,0.00238608,0.18413249,0.23878242,0.2046,0.0022
+[H]OC1([H])C([H])([H])C([H])=C([H])C([H])=C([H])C1([H])[H],0.20043919,0.25213479,0.23566202,0.00240361,0.18681947,0.21894208,0.20336313,0.02922793,0.18681947,0.21894208,0.20336313,0.02922793,0.18616473,0.24156434,0.2129,0.0011
+[H]C1=C([H])C([H])([H])C([H])(C([H])([H])[H])C([H])=C([H])C1([H])[H],0.25059985,0.26727519,0.01883353,0.00849764,0.22955425,0.23830861,0.01735467,0.00258068,0.22955425,0.23830861,0.01735467,0.00258068,0.23538678,0.25627877,0.02,0.0057
+[H]C1=NC([H])([H])C([H])=C([H])C([H])(C([H])([H])[H])O1,0.21741363,0.22082368,0.01337207,0.00769896,0.20086437,0.20790367,0.01730184,0.00211466,0.20086437,0.20790367,0.01730184,0.00211466,0.21011427,0.22029016,0.0043,0.0349
+[H]OC1([H])C([H])=C([H])C([H])([H])C([H])=C([H])C1([H])[H],0.24658953,0.25408325,0.01467072,0.07829396,0.22469572,0.22862229,0.00782498,0.0410664,0.22469572,0.22862229,0.00782498,0.0410664,0.23719117,0.24637483,0.0183,0.0821
+[H]C1=C([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])=C1[H],0.19786451,0.25113783,0.25090063,0.01138224,0.18582916,0.24235813,0.22722282,0.00854534,0.18582916,0.24235813,0.22722282,0.00854534,0.183912,0.2411454,0.2237,0.0065
+[H]C1=C([H])C([H])([H])OC([H])(C([H])([H])[H])C([H])=C1[H],0.18588293,0.21173559,0.07756199,0.1692717,0.1760494,0.200043,0.08930307,0.13531633,0.1760494,0.200043,0.08930307,0.13531633,0.18175114,0.20922493,0.1645,0.0553
+[H]OC1([H])C([H])=C([H])C([H])=C([H])C([H])([H])C1([H])[H],0.20109179,0.23994443,0.24002587,0.00693167,0.18784301,0.21259426,0.20691455,0.01419119,0.18784301,0.21259426,0.20691455,0.01419119,0.1867417,0.23786001,0.2151,0.0084
+[H]C1=C([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C1([H])[H],0.26547589,0.27381374,0.2539565,0.01117057,0.25670075,0.26993218,0.23190864,0.00995264,0.25670075,0.26993218,0.23190864,0.00995264,0.25047973,0.26324644,0.243,0.0093
+[H]C1=C([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])OC1([H])[H],0.24244626,0.26862906,0.00375345,0.01873155,0.23112682,0.26230381,0.00563671,0.26318093,0.23112682,0.26230381,0.00563671,0.26318093,0.24705836,0.257565,0.0104,0.2718
+[H]C1=NC([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])O1,0.21239586,0.25949757,0.00263858,0.11274648,0.20226864,0.25847335,0.00250181,0.10981996,0.20226864,0.25847335,0.00250181,0.10981996,0.20401755,0.25796556,0.002,0.1221
+[H]C1=C([H])C([H])([H])OC([H])(C([H])([H])[H])OC1([H])[H],0.24398671,0.2685515,0.00115148,0.17270796,0.2328301,0.25342904,0.00211181,0.18080249,0.2328301,0.25342904,0.00211181,0.18080249,0.24917145,0.25890267,0.0011,0.2904
+[H]OC1([H])C([H])([H])C([H])([H])C([H])=C([H])C([H])([H])C1([H])[H],0.26616591,0.26967921,0.1058551,0.16945634,0.25499524,0.26512087,0.11198775,0.152156,0.25499524,0.26512087,0.11198775,0.152156,0.25219592,0.26437097,0.2499,0.0116
+[H]OC1([H])C([H])([H])OC([H])=NC([H])([H])C1([H])[H],0.21275339,0.2603645,0.00256424,0.10709873,0.20242874,0.25480706,0.00241754,0.07578239,0.20242874,0.25480706,0.00241754,0.07578239,0.20394038,0.25855355,0.002,0.1204
+[H]C1=C([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H],0.26298758,0.27341983,0.2607625,0.00565154,0.2539008,0.26889678,0.23836928,0.00310057,0.2539008,0.26889678,0.23836928,0.00310057,0.24853936,0.2629598,0.2524,0.0056
+[H]C1=NC([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])O1,0.21243215,0.25951451,0.00274001,0.12851796,0.20266966,0.25947317,0.00256639,0.12823505,0.20266966,0.25947317,0.00256639,0.12823505,0.204216,0.25848373,0.0021,0.143
+[H]C1=NC([H])([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])O1,0.21334295,0.26157703,0.00347358,0.12456844,0.20317126,0.26053517,0.00335877,0.13106806,0.20317126,0.26053517,0.00335877,0.13106806,0.20472682,0.25940981,0.0028,0.1379
+[H]C1=NC([H])([H])C([H])(C([H])([H])[H])OC([H])([H])O1,0.21485115,0.26852263,0.00408661,0.13251238,0.20421502,0.26499557,0.00390523,0.12151829,0.20421502,0.26499557,0.00390523,0.12151829,0.20649078,0.26468702,0.0032,0.1447
+[H]C1=C([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])OC1([H])[H],0.24494096,0.27218974,0.00355202,0.05703989,0.23242347,0.26216227,0.00574738,0.27649155,0.23242347,0.26216227,0.00574738,0.27649155,0.24856876,0.25783694,0.0116,0.2835
+[H]C1=NC([H])([H])C([H])([H])OC([H])(C([H])([H])[H])O1,0.21508526,0.26822674,0.00364174,0.15336743,0.20468182,0.2656295,0.00332208,0.1247988,0.20468182,0.2656295,0.00332208,0.1247988,0.20697955,0.26517211,0.0028,0.1648
+[H]OC1([H])C([H])([H])C([H])=C([H])C([H])([H])C([H])([H])C1([H])[H],0.26173291,0.26756115,0.17164085,0.07948453,0.24820946,0.26471534,0.14002234,0.09708015,0.24820946,0.26471534,0.14002234,0.09708015,0.24914205,0.26164785,0.2439,0.0051
+[H]OC1([H])C([H])([H])N=C([H])OC([H])([H])C1([H])[H],0.21474505,0.26122621,0.00393291,0.12189076,0.20357675,0.25909863,0.003963,0.12242662,0.20357675,0.25909863,0.003963,0.12242662,0.20627029,0.25924077,0.0031,0.1335
+[H]C1=C([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.26181679,0.27638612,0.27753576,0.01393935,0.2523478,0.27241854,0.24747824,0.00718029,0.2523478,0.27241854,0.24747824,0.00718029,0.24763533,0.2666531,0.2688,0.0118
+[H]C1=NC([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])O1,0.21070478,0.25915185,0.00268781,0.13954831,0.20158974,0.25868641,0.00240646,0.14226667,0.20158974,0.25868641,0.00240646,0.14226667,0.20296285,0.25771567,0.002,0.1536
+[H]C1=C([H])C([H])(C([H])([H])[H])C([H])([H])OC([H])([H])C1([H])[H],0.24714383,0.26727842,0.05794766,0.01967809,0.23237521,0.26396779,0.03351111,0.09741811,0.23237521,0.26396779,0.03351111,0.09741811,0.24579786,0.26171767,0.1521,0.0122
+[H]C1=NC([H])(C([H])([H])[H])C([H])([H])OC([H])([H])O1,0.21324846,0.26719629,0.00330358,0.16111866,0.20352333,0.26220985,0.00303061,0.10948702,0.20352333,0.26220985,0.00303061,0.10948702,0.20548385,0.26347429,0.0025,0.1691
+[H]C1=C([H])C([H])(C([H])([H])[H])OC([H])([H])OC1([H])[H],0.2448518,0.26687364,0.00106802,0.26136858,0.23381049,0.25069743,0.00230649,0.21103476,0.23381049,0.25069743,0.00230649,0.21103476,0.24971167,0.25699906,0.0014,0.3448
+[H]OC1([H])C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.25902582,0.26793412,0.17654376,0.06988021,0.24201948,0.25483532,0.05927937,0.15645087,0.24201948,0.25483532,0.05927937,0.15645087,0.24632338,0.26248573,0.2276,0.0147
+[H]C([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.32782124,0.32982259,0.00933233,0.0045313,0.32663976,0.32974998,0.00474845,0.00553612,0.32663976,0.32974998,0.00474845,0.00553612,0.32018952,0.32355209,0.0048,0.0054
+[H]C([H])([H])C1([H])C([H])([H])OC([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.27184231,0.28335094,0.01508335,0.03692185,0.28091015,0.29310078,0.01091722,0.03577019,0.28091015,0.29310078,0.01091722,0.03577019,0.28206577,0.29133028,0.014,0.0297
+[H]C([H])([H])C1([H])C([H])([H])C([H])([H])OC([H])([H])C([H])([H])C1([H])[H],0.26648224,0.29229777,0.02277564,0.06632828,0.27790487,0.29673474,0.01631868,0.02585071,0.27790487,0.29673474,0.01631868,0.02585071,0.27595803,0.29816198,0.0213,0.0154
+[H]C1([H])OC([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])O1,0.27696368,0.29126645,0.00201511,0.05213635,0.28734627,0.30306217,0.00170817,0.0502527,0.28734627,0.30306217,0.00170817,0.0502527,0.28760022,0.2994335,0.004,0.047
+[H]C([H])([H])C1([H])OC([H])([H])C([H])([H])OC([H])([H])C1([H])[H],0.26874065,0.2802131,0.01776321,0.04382484,0.27942647,0.29226632,0.0135199,0.04396515,0.27942647,0.29226632,0.0135199,0.04396515,0.27755295,0.28922454,0.0157,0.0412
+[H]C1([H])OC([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])O1,0.27862681,0.29328332,0.00531421,0.04168861,0.28814544,0.30306142,0.00432579,0.03332596,0.28814544,0.30306142,0.00432579,0.03332596,0.28854835,0.30059478,0.007,0.0362
+[H]C([H])([H])C1([H])C([H])([H])OC([H])([H])C([H])([H])OC1([H])[H],0.26972353,0.2767319,0.03769128,0.00694085,0.27955625,0.28880056,0.02877583,0.00783972,0.27955625,0.28880056,0.02877583,0.00783972,0.2779131,0.28573335,0.0316,0.0082
+[H]C([H])([H])C1([H])OC([H])([H])C([H])([H])C([H])([H])C([H])([H])O1,0.2700403,0.29139962,0.00460228,0.05688508,0.28187673,0.3032052,0.0057856,0.04885206,0.28187673,0.3032052,0.0057856,0.04885206,0.28203637,0.29988919,0.0067,0.0491
+[H]OC1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.26651223,0.3108475,0.00443708,0.00509682,0.27693813,0.30179491,0.00189026,0.00049804,0.27693813,0.30179491,0.00189026,0.00049804,0.26581522,0.30895525,0.0028,0.0046
+[H]OC1([H])C([H])([H])OC([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.26263658,0.27724323,0.00592615,0.01058123,0.27113388,0.2836564,0.00269363,0.01089719,0.27113388,0.2836564,0.00269363,0.01089719,0.26320234,0.2848624,0.0038,0.009
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+[H]C1=NC2([H])C([H])([H])C2(C([H])([H])[H])C([H])([H])O1,0.21712819,0.24854423,0.02109232,0.08395733,0.20711774,0.24584428,0.0168443,0.09527819,0.20711774,0.24584428,0.0168443,0.09527819,0.21055526,0.24464761,0.0186,0.0954
+[H]C1=C([H])C2([H])N([H])C2(C([H])([H])[H])C([H])([H])C1([H])[H],0.21361036,0.25064129,0.12369436,0.01346067,0.20543245,0.2510644,0.09513789,0.04620068,0.20543245,0.2510644,0.09513789,0.04620068,0.21268672,0.25082517,0.1265,0.0152
+[H]C1=C([H])C2([H])OC2(C([H])([H])[H])C([H])([H])C1([H])[H],0.22510791,0.23668325,0.02232664,0.14456897,0.22134004,0.22787809,0.01222699,0.13652985,0.22134004,0.22787809,0.01222699,0.13652985,0.22670659,0.23592699,0.1634,0.0024
+[H]OC12C([H])([H])C([H])([H])C([H])=C([H])C1([H])C2([H])[H],0.23690723,0.25148285,0.14666254,0.00061474,0.23043619,0.24162944,0.14611196,0.00947921,0.23043619,0.24162944,0.14611196,0.00947921,0.22853303,0.25143153,0.1582,0.0014
+[H]C1=C([H])C([H])([H])C2(C([H])([H])[H])C([H])([H])C2([H])C1([H])[H],0.26755183,0.2717735,0.0989059,0.0073376,0.25058951,0.27163675,0.07386246,0.01795133,0.25058951,0.27163675,0.07386246,0.01795133,0.25509177,0.26293775,0.1545,0.0033
+[H]C1=NC([H])([H])C2([H])C([H])([H])C2(C([H])([H])[H])O1,0.23414261,0.25546079,0.0058302,0.08095457,0.22428401,0.25181299,0.00576125,0.05826672,0.22428401,0.25181299,0.00576125,0.05826672,0.22522927,0.25378349,0.0047,0.0687
+[H]C1=C([H])C([H])([H])C2(C([H])([H])[H])OC2([H])C1([H])[H],0.27251297,0.27818375,0.00132292,0.00591993,0.25569835,0.26425425,6.228e-05,0.14085503,0.25569835,0.26425425,6.228e-05,0.14085503,0.26334199,0.26834357,0.212,0.0007
+[H]OC12C([H])([H])C([H])=C([H])C([H])([H])C1([H])C2([H])[H],0.24370062,0.25788692,0.01326416,0.02217208,0.2319037,0.25509215,0.01329908,0.00729726,0.2319037,0.25509215,0.01329908,0.00729726,0.24411842,0.25146093,0.0115,0.0786
+[H]OC12C([H])([H])N=C([H])OC1([H])C2([H])[H],0.22923272,0.25637439,0.00686595,0.05445008,0.21810575,0.25176309,0.00527356,0.04986124,0.21810575,0.25176309,0.00527356,0.04986124,0.22164988,0.25388271,0.0042,0.0544
+[H]C1=C([H])C2(C([H])([H])[H])C([H])([H])C2([H])C([H])([H])C1([H])[H],0.24654763,0.26843012,0.13464791,0.01632608,0.23444624,0.259052,0.10653937,0.0777614,0.23444624,0.259052,0.10653937,0.0777614,0.23704785,0.26338242,0.1579,0.0132
+[H]C1=NC2(C([H])([H])[H])C([H])([H])C2([H])C([H])([H])O1,0.21997517,0.25115868,0.01834303,0.0895503,0.20977317,0.24774671,0.01456405,0.09534241,0.20977317,0.24774671,0.01456405,0.09534241,0.21280064,0.24680479,0.0158,0.0964
+[H]C1=C([H])C2(C([H])([H])[H])N([H])C2([H])C([H])([H])C1([H])[H],0.23521179,0.25124439,0.01528206,0.01707436,0.21592271,0.25505411,0.00701024,0.20533839,0.21592271,0.25505411,0.00701024,0.20533839,0.23280698,0.25214815,0.0363,0.1237
+[H]C1=C([H])C2(C([H])([H])[H])OC2([H])C([H])([H])C1([H])[H],0.23041895,0.24998958,0.02367401,0.10735102,0.22317988,0.23548263,0.01255525,0.084277,0.22317988,0.23548263,0.01255525,0.084277,0.23755499,0.24396407,0.1444,0.0119
+[H]OC12C([H])=C([H])C([H])([H])OC1([H])C2([H])[H],0.20770092,0.25046108,0.03027054,0.11202541,0.19990264,0.23693761,0.03052115,0.08686225,0.19990264,0.23693761,0.03052115,0.08686225,0.21045604,0.24571334,0.0526,0.1104
+[H]C([H])([H])C12C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])C2([H])[H],0.28188226,0.29440597,0.01451647,0.0168255,0.28810123,0.29933318,0.01075943,0.01076336,0.28810123,0.29933318,0.01075943,0.01076336,0.28180485,0.29341764,0.0112,0.0113
+[H]C([H])([H])C12C([H])([H])OC([H])([H])C([H])([H])C1([H])C2([H])[H],0.26986541,0.29043439,0.02970348,0.03290563,0.28210843,0.29687295,0.02303141,0.02927056,0.28210843,0.29687295,0.02303141,0.02927056,0.27814462,0.28983458,0.0186,0.0331
+[H]C([H])([H])C12C([H])([H])C([H])([H])OC([H])([H])C1([H])C2([H])[H],0.2732035,0.29131196,0.01400697,0.03546119,0.28182526,0.29873842,0.00515225,0.02403386,0.28182526,0.29873842,0.00515225,0.02403386,0.28039,0.29339191,0.0105,0.0118
+[H]C([H])([H])C12C([H])([H])C([H])([H])C([H])([H])OC1([H])C2([H])[H],0.26652182,0.28171563,0.03142187,0.02821717,0.27766218,0.2895304,0.01812288,0.01680241,0.27766218,0.2895304,0.01812288,0.01680241,0.27599846,0.28545773,0.0254,0.008
+[H]C([H])([H])C12OC([H])([H])C([H])([H])OC1([H])C2([H])[H],0.25348503,0.26567511,0.01663233,0.01260212,0.26142554,0.27517016,0.01256234,0.00983949,0.26142554,0.27517016,0.01256234,0.00983949,0.26007498,0.27310261,0.014,0.0083
+[H]C([H])([H])C12OC1([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H],0.27530966,0.29104706,0.00679693,0.00363665,0.29216304,0.30195168,0.00195864,0.00331598,0.29216304,0.30195168,0.00195864,0.00331598,0.29445764,0.30179648,0.0037,0.0042
+[H]N1C2([H])C([H])([H])OC([H])([H])C([H])([H])C12C([H])([H])[H],0.26342459,0.27193859,0.00931766,0.02589234,0.2666457,0.28415196,0.00405363,0.02385171,0.2666457,0.28415196,0.00405363,0.02385171,0.26458779,0.28038633,0.0098,0.0178
+[H]C([H])([H])C12OC1([H])C([H])([H])OC([H])([H])C2([H])[H],0.2772828,0.28767823,0.0041232,0.0076372,0.28716652,0.2959306,0.00742221,0.01227183,0.28716652,0.2959306,0.00742221,0.01227183,0.28403554,0.2983494,0.0059,0.0075
+[H]C([H])([H])C12N(C([H])([H])C([H])([H])OC1([H])[H])C2([H])[H],0.24768236,0.26052534,0.00486817,0.00119151,0.25661335,0.26894088,0.00915546,0.00320574,0.25661335,0.26894088,0.00915546,0.00320574,0.25456258,0.26738074,0.0053,0.0019
+[H]N1C2([H])C([H])([H])C([H])([H])OC([H])([H])C12C([H])([H])[H],0.26082674,0.26958108,0.01442708,0.02996555,0.26448363,0.28235921,0.00811527,0.03053195,0.26448363,0.28235921,0.00811527,0.03053195,0.26184997,0.27890166,0.0132,0.0239
+[H]OC12C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])C2([H])[H],0.26300309,0.28800391,0.00533149,0.03433969,0.27838541,0.28848287,0.00224056,0.00851301,0.27838541,0.28848287,0.00224056,0.00851301,0.26244531,0.28843443,0.0029,0.0468
+[H]OC12C([H])([H])OC([H])([H])C([H])([H])C1([H])C2([H])[H],0.26192042,0.27293593,0.01403324,0.03039928,0.27427463,0.28216719,0.0081024,0.02456919,0.27427463,0.28216719,0.0081024,0.02456919,0.26316559,0.27941982,0.0066,0.0313
+[H]OC12C([H])([H])C([H])([H])OC([H])([H])C1([H])C2([H])[H],0.26558445,0.27742275,0.0047811,0.01999695,0.28081378,0.28717557,0.00438103,0.01428723,0.28081378,0.28717557,0.00438103,0.01428723,0.26500306,0.28478522,0.0029,0.0151
+[H]OC12C([H])([H])C([H])([H])C([H])([H])OC1([H])C2([H])[H],0.26319899,0.27567498,0.01308866,0.03064175,0.27646491,0.28361632,0.00607514,0.02067791,0.27646491,0.28361632,0.00607514,0.02067791,0.26465762,0.28288528,0.0039,0.0389
+[H]OC12C([H])([H])OC([H])([H])OC1([H])C2([H])[H],0.26517905,0.28576514,0.02317367,0.0214926,0.27700508,0.29245939,0.01655795,0.01596704,0.27700508,0.29245939,0.01655795,0.01596704,0.2669765,0.28332627,0.0129,0.0257
+[H]C1=C2C([H])([H])C([H])([H])C2(C([H])([H])[H])C([H])([H])C1([H])[H],0.23695935,0.26040921,0.14709955,0.02726237,0.22951277,0.26361194,0.15780033,0.00820012,0.22951277,0.26361194,0.15780033,0.00820012,0.22712553,0.25677489,0.1699,0.0189
+[H]C1=C2C([H])([H])C([H])([H])C2(C([H])([H])[H])OC1([H])[H],0.21269468,0.24195561,0.06122503,0.05998574,0.20767372,0.23737271,0.07780141,0.05213465,0.20767372,0.23737271,0.07780141,0.05213465,0.21622201,0.24551489,0.1333,0.0221
+[H]C1=C2C([H])([H])OC2(C([H])([H])[H])C([H])([H])C1([H])[H],0.21893972,0.23507039,0.00400831,0.11405671,0.21745681,0.23167401,0.03228004,0.08143873,0.21745681,0.23167401,0.03228004,0.08143873,0.22377032,0.24130342,0.1279,0.0097
+[H]OC12C(=NC([H])([H])C1([H])[H])N([H])C2([H])[H],0.20135871,0.23169329,0.00892128,0.06813527,0.19817266,0.23751463,0.00596731,0.08413456,0.19817266,0.23751463,0.00596731,0.08413456,0.20080199,0.23222266,0.0104,0.0596
+[H]OC12C(=NC([H])([H])C1([H])[H])OC2([H])[H],0.20386491,0.24200679,0.00402327,0.08082214,0.19746919,0.24544098,0.00296188,0.08156889,0.19746919,0.24544098,0.00296188,0.08156889,0.20129443,0.24263742,0.0048,0.0846
+[H]C1=C([H])C2([H])C([H])([H])OC2(C([H])([H])[H])C1([H])[H],0.2459098,0.27093693,0.01422806,0.2139489,0.23168325,0.25966206,0.01094045,0.21449923,0.23168325,0.25966206,0.01094045,0.21449923,0.25272879,0.2613906,0.1665,0.0655
+[H]C1=C([H])C2([H])C([H])([H])C([H])([H])C2(C([H])([H])[H])C1([H])[H],0.26423804,0.27544565,0.19941244,0.0054636,0.25361671,0.26794329,0.1905577,0.0013373,0.25361671,0.26794329,0.1905577,0.0013373,0.25153076,0.2698503,0.2094,0.0038
+[H]C1=NC2([H])C([H])([H])C([H])([H])C2(C([H])([H])[H])O1,0.23653232,0.24890627,0.02322836,0.0716299,0.22887341,0.24933092,0.00999179,0.07717794,0.22887341,0.24933092,0.00999179,0.07717794,0.23067919,0.24857244,0.0095,0.082
+[H]C1=C([H])C2([H])OC([H])([H])C2(C([H])([H])[H])C1([H])[H],0.22678809,0.26275549,0.01088449,0.01249936,0.21586287,0.25651937,0.00467505,0.12975309,0.21586287,0.25651937,0.00467505,0.12975309,0.23444232,0.25623467,0.0095,0.1822
+[H]OC12C([H])([H])C([H])=C([H])C1([H])C([H])([H])C2([H])[H],0.25949017,0.26212613,0.00597009,0.12978093,0.24508403,0.26135745,0.05478058,0.11430043,0.24508403,0.26135745,0.05478058,0.11430043,0.2521114,0.26116643,0.1967,0.0097
+[H]OC12C([H])([H])OC1([H])C([H])=C([H])C2([H])[H],0.22792399,0.25738003,0.01427654,0.01764032,0.21605048,0.24294393,0.00643863,0.02261168,0.21605048,0.24294393,0.00643863,0.02261168,0.23458564,0.25679326,0.017,0.1496
+[H]C1=C([H])C2(C([H])([H])[H])C([H])([H])C([H])([H])C2([H])C1([H])[H],0.26371541,0.27814025,0.18762958,0.03189285,0.25350729,0.267923,0.19028127,0.00080597,0.25350729,0.267923,0.19028127,0.00080597,0.25201952,0.27165836,0.2153,0.017
+[H]C1=NC2(C([H])([H])[H])C([H])([H])C([H])([H])C2([H])O1,0.23812282,0.25036932,0.02813193,0.06445596,0.23081272,0.2492786,0.01058654,0.07647559,0.23081272,0.2492786,0.01058654,0.07647559,0.23249828,0.2492817,0.0101,0.0825
+[H]C1=C([H])C2(C([H])([H])[H])C([H])([H])OC2([H])C1([H])[H],0.2488696,0.2656006,0.01209867,0.00522008,0.23221866,0.25894524,0.00978056,0.21096828,0.23221866,0.25894524,0.00978056,0.21096828,0.25379084,0.26146043,0.1791,0.0654
+[H]C1=C([H])C2(C([H])([H])[H])OC([H])([H])C2([H])C1([H])[H],0.22935491,0.2653004,0.01760069,0.00250759,0.21844387,0.25853418,0.00952551,0.15774889,0.21844387,0.25853418,0.00952551,0.15774889,0.23786368,0.25871525,0.0208,0.201
+[H]OC12C([H])=C([H])C([H])([H])C1([H])C([H])([H])C2([H])[H],0.23577966,0.26704327,0.01487174,0.16142844,0.22167727,0.25473987,0.0088455,0.15528669,0.22167727,0.25473987,0.0088455,0.15528669,0.2356624,0.25494109,0.023,0.1874
+[H]OC12C([H])=C([H])C([H])([H])C1([H])OC2([H])[H],0.23728226,0.23941355,0.00903803,0.01846996,0.21957795,0.225025,0.0062937,0.01973061,0.21957795,0.225025,0.0062937,0.01973061,0.23775711,0.2451768,0.0472,0.0311
+[H]C([H])([H])C12C([H])([H])C([H])([H])C([H])([H])C1([H])C([H])([H])C2([H])[H],0.29570596,0.30747574,0.01940569,0.01068079,0.30561384,0.31526884,0.01147418,0.00458159,0.30561384,0.31526884,0.01147418,0.00458159,0.29868382,0.30892953,0.0152,0.0083
+[H]C([H])([H])C12C([H])([H])OC([H])([H])C1([H])C([H])([H])C2([H])[H],0.27258106,0.2944381,0.029143,0.01418857,0.28526921,0.2996689,0.0256735,0.01592825,0.28526921,0.2996689,0.0256735,0.01592825,0.28313518,0.30292836,0.0261,0.0121
+[H]C([H])([H])C12C([H])([H])C([H])([H])OC1([H])C([H])([H])C2([H])[H],0.26405206,0.28025019,0.01009168,0.00380609,0.27540907,0.28597692,0.00986921,0.00248652,0.27540907,0.28597692,0.00986921,0.00248652,0.27571916,0.28829846,0.0073,0.003
+[H]C1([H])OC2([H])C([H])([H])C([H])([H])C2(C([H])([H])[H])O1,0.27908816,0.28594928,0.00175781,0.02018475,0.28643089,0.28856936,0.00052856,0.00507266,0.28643089,0.28856936,0.00052856,0.00507266,0.2872217,0.29244011,0.0018,0.0028
+[H]C([H])([H])C12OC([H])([H])C1([H])C([H])([H])C([H])([H])C2([H])[H],0.26129407,0.27165663,0.00086834,0.0103052,0.27428278,0.2859244,0.00114837,0.00562548,0.27428278,0.2859244,0.00114837,0.00562548,0.27422714,0.28517476,0.001,0.0078
+[H]C([H])([H])C12OC([H])([H])C1([H])OC([H])([H])C2([H])[H],0.26793897,0.27985614,0.00459854,0.01069466,0.28076044,0.29021907,0.00426965,0.0059378,0.28076044,0.29021907,0.00426965,0.0059378,0.27790942,0.28832418,0.0031,0.0057
+[H]C([H])([H])C12C([H])([H])OC1([H])C([H])([H])C([H])([H])C2([H])[H],0.26186468,0.26767086,0.00672069,0.02200699,0.27663867,0.2817819,0.01406638,0.01319507,0.27663867,0.2817819,0.01406638,0.01319507,0.27203321,0.28126096,0.0015,0.0299
+[H]C([H])([H])C12OC([H])([H])C([H])([H])C1([H])OC2([H])[H],0.26675032,0.27194049,0.00201679,0.00267943,0.28205291,0.28653199,0.00213663,0.00239255,0.28205291,0.28653199,0.00213663,0.00239255,0.275348,0.28231199,0.0007,0.0018
+[H]C([H])([H])C12C([H])([H])OC([H])([H])C1([H])OC2([H])[H],0.26152256,0.27508866,0.00385659,0.00137438,0.27554426,0.28574061,0.00098425,0.00488514,0.27554426,0.28574061,0.00098425,0.00488514,0.27085723,0.28401716,0.0014,0.0036
+[H]C([H])([H])C12OC([H])([H])C1([H])C([H])([H])OC2([H])[H],0.26466472,0.27057709,0.00251513,0.00856391,0.27704934,0.28431823,0.00088777,0.00487556,0.27704934,0.28431823,0.00088777,0.00487556,0.275054,0.28371214,0.0021,0.0105
+[H]OC12C([H])([H])C([H])([H])C([H])([H])C1([H])C([H])([H])C2([H])[H],0.25957004,0.29143588,0.01380298,0.00229554,0.27716264,0.29095822,0.00506653,0.00158154,0.27716264,0.29095822,0.00506653,0.00158154,0.26182424,0.29640536,0.0094,0.0018
+[H]OC12C([H])([H])OC1([H])C([H])([H])C([H])([H])C2([H])[H],0.25232195,0.25594957,0.01388724,0.00078558,0.2614011,0.26618668,0.0056746,0.00161552,0.2614011,0.26618668,0.0056746,0.00161552,0.25591863,0.26506921,0.0087,0.0007
+[H]OC1([H])C2([H])C([H])=C([H])C([H])([H])C12C([H])([H])[H],0.22090858,0.24062932,0.05283967,0.05116026,0.20728882,0.23026114,0.03791921,0.05843784,0.20728882,0.23026114,0.03791921,0.05843784,0.22024606,0.23704785,0.0833,0.0264
+[H]OC1([H])C2([H])N=C([H])OC21C([H])([H])[H],0.22714046,0.24513541,0.02399826,0.04354547,0.22049979,0.23844999,0.01461601,0.04692362,0.22049979,0.23844999,0.01461601,0.04692362,0.22601938,0.23971952,0.014,0.0511
+[H]C1=C([H])C2([H])C([H])(C([H])([H])[H])C2(C([H])([H])[H])C1([H])[H],0.23777508,0.25658402,0.10862896,0.02110898,0.23055325,0.24529213,0.10973118,0.02841318,0.23055325,0.24529213,0.10973118,0.02841318,0.22880497,0.25523141,0.1146,0.0224
+[H]OC12C([H])([H])C([H])=C([H])C1([H])C2([H])C([H])([H])[H],0.23588703,0.25107821,0.08437143,0.00615559,0.22865435,0.2397417,0.10101558,0.00563223,0.22865435,0.2397417,0.10101558,0.00563223,0.2285808,0.2505275,0.1061,0.0054
+[H]C1=NC2([H])C([H])(C([H])([H])[H])C2(C([H])([H])[H])O1,0.22881909,0.24330269,0.01843974,0.04503031,0.22289214,0.23836432,0.01051617,0.04973714,0.22289214,0.23836432,0.01051617,0.04973714,0.22618475,0.23858765,0.01,0.0546
+[H]OC1([H])C2([H])C([H])=C([H])C([H])([H])C12O[H],0.21905455,0.24173552,0.04160729,0.04866558,0.20444798,0.23041322,0.03266255,0.05252083,0.20444798,0.23041322,0.03266255,0.05252083,0.21929057,0.23758439,0.0684,0.0346
+[H]OC1([H])C2([H])C([H])([H])C([H])=C([H])C12C([H])([H])[H],0.21959909,0.24304032,0.05674846,0.03030191,0.20562915,0.23107068,0.04274674,0.03560625,0.20562915,0.23107068,0.04274674,0.03560625,0.21826527,0.24082935,0.082,0.0165
+[H]C1=C([H])C2(C([H])([H])[H])C([H])(C([H])([H])[H])C2([H])C1([H])[H],0.23717503,0.2593983,0.11001662,0.0088487,0.22861543,0.24931454,0.10550375,0.02266454,0.22861543,0.24931454,0.10550375,0.02266454,0.22870208,0.25716075,0.1195,0.0102
+[H]OC12C([H])=C([H])C([H])([H])C1([H])C2([H])C([H])([H])[H],0.2377479,0.25313866,0.09309894,0.00607495,0.22646425,0.23753574,0.08403545,0.0043918,0.22646425,0.23753574,0.08403545,0.0043918,0.22967961,0.25274716,0.1044,0.0076
+[H]C1=NC2(C([H])([H])[H])C([H])(O1)C2([H])C([H])([H])[H],0.23060152,0.24395223,0.01696977,0.04929063,0.22537726,0.23670871,0.00784286,0.05153596,0.22537726,0.23670871,0.00784286,0.05153596,0.22823169,0.23840757,0.0072,0.0594
+[H]OC1([H])C2(O[H])C([H])=C([H])C([H])([H])C12[H],0.22216054,0.22453439,0.04831106,0.02852955,0.20509326,0.21229704,0.02094256,0.0439846,0.20509326,0.21229704,0.02094256,0.0439846,0.21852251,0.22597528,0.0807,0.008
+[H]OC1([H])C2([H])C([H])([H])C([H])([H])C([H])([H])C12C([H])([H])[H],0.24947824,0.27289829,0.00504254,0.00375453,0.26264049,0.28261464,0.00150018,0.0045763,0.26264049,0.28261464,0.00150018,0.0045763,0.24984764,0.27324593,0.0027,0.0051
+[H]OC1([H])C2([H])OC([H])([H])C([H])([H])C12C([H])([H])[H],0.25360391,0.271645,0.00285731,0.04249482,0.2681685,0.27927358,0.00248204,0.03599524,0.2681685,0.27927358,0.00248204,0.03599524,0.2589284,0.27586616,0.0045,0.0151
+[H]OC1([H])C2([H])C([H])([H])OC([H])([H])C12C([H])([H])[H],0.25635333,0.26965201,0.00597861,0.01496504,0.2621271,0.28186507,0.00389752,0.00762449,0.2621271,0.28186507,0.00389752,0.00762449,0.25937674,0.2750246,0.0052,0.0165
+[H]OC1([H])C2([H])C([H])([H])C([H])([H])OC12C([H])([H])[H],0.25152022,0.27081432,0.01006529,0.01607232,0.26341113,0.28018531,0.00743578,0.00173945,0.26341113,0.28018531,0.00743578,0.00173945,0.25803539,0.27405809,0.009,0.0063
+[H]OC1([H])C2([H])OC([H])([H])OC12C([H])([H])[H],0.24991137,0.27142451,0.00848041,0.00131192,0.26032545,0.28120409,0.00972412,0.01014079,0.26032545,0.28120409,0.00972412,0.01014079,0.25367692,0.27529655,0.0071,0.0008
+[H]C([H])([H])C1([H])C2([H])C([H])([H])C([H])([H])C([H])([H])C12C([H])([H])[H],0.27029004,0.27877041,0.0094095,0.00460991,0.27987077,0.2878182,0.00845447,0.00253061,0.27987077,0.2878182,0.00845447,0.00253061,0.27217653,0.27964399,0.0102,0.0027
+[H]OC12C([H])([H])C([H])([H])C([H])([H])C1([H])C2([H])C([H])([H])[H],0.2577536,0.2732277,0.00581432,0.02195146,0.27364023,0.28420655,0.00110866,0.00990245,0.27364023,0.28420655,0.00110866,0.00990245,0.25834776,0.2750099,0.0033,0.0205
+[H]C([H])([H])C1([H])C2([H])C([H])([H])C([H])([H])OC12C([H])([H])[H],0.24876361,0.27202326,0.00289015,0.00774277,0.26091566,0.28205501,0.00276759,0.00463608,0.26091566,0.28205501,0.00276759,0.00463608,0.25811256,0.28050025,0.0019,0.0063
+[H]OC12C([H])([H])OC([H])([H])C1([H])C2([H])C([H])([H])[H],0.26406913,0.27121808,0.0098946,0.02119349,0.28065545,0.28215426,0.00472458,0.0132047,0.28065545,0.28215426,0.00472458,0.0132047,0.26433055,0.27509075,0.0049,0.0218
+[H]OC12C([H])([H])C([H])([H])OC1([H])C2([H])C([H])([H])[H],0.24377747,0.26408245,0.01822643,0.00636189,0.25867712,0.27489543,0.01184625,0.00258326,0.25867712,0.27489543,0.01184625,0.00258326,0.24812777,0.26961878,0.0086,0.0092
+[H]C1([H])OC2([H])C([H])(C([H])([H])[H])C2(C([H])([H])[H])O1,0.26650922,0.27134807,0.00038017,0.01938839,0.27707561,0.28186771,0.00033595,0.01747886,0.27707561,0.28186771,0.00033595,0.01747886,0.27182006,0.27658645,0.0009,0.0156
+[H]C([H])([H])N1C2([H])C([H])([H])OC([H])([H])C12C([H])([H])[H],0.24251057,0.26853684,0.02037052,0.01909803,0.25690989,0.27804179,0.01583621,0.01748509,0.25690989,0.27804179,0.01583621,0.01748509,0.25181373,0.27575591,0.0161,0.0113
+[H]OC1([H])C2([H])C([H])([H])C([H])([H])C([H])([H])C12O[H],0.25230339,0.26362333,0.00669035,0.0008253,0.26342976,0.27261979,0.00159875,0.00274737,0.26342976,0.27261979,0.00159875,0.00274737,0.25217387,0.26381238,0.0035,0.0008
+[H]OC1([H])C2([H])C([H])([H])OC([H])([H])C12O[H],0.25440189,0.2557016,0.00468148,0.00444164,0.25642373,0.26620867,0.00155406,0.00049775,0.25642373,0.26620867,0.00155406,0.00049775,0.25485657,0.25729305,0.0031,0.0026
+[H]C#CC1([H])C2([H])C([H])([H])C([H])([H])C12C([H])([H])[H],0.25155554,0.26654168,0.00070802,0.03116894,0.23330693,0.24776657,0.00021578,0.02402535,0.23330693,0.24776657,0.00021578,0.02402535,0.22793034,0.24184731,0.0002,0.0227
+[H]C#CC1([H])N2C([H])([H])C([H])([H])C21C([H])([H])[H],0.23266129,0.24850124,0.02922817,0.08072252,0.21733639,0.23433388,0.01913275,0.06185988,0.21733639,0.23433388,0.01913275,0.06185988,0.21935672,0.23602622,0.0162,0.035
+[H]C([H])([H])C12N(C([H])([H])C1([H])[H])C2([H])C#N,0.24335874,0.2577118,0.04590472,0.03765483,0.22675144,0.24511115,0.02751728,0.04651711,0.22675144,0.24511115,0.02751728,0.04651711,0.23553745,0.25555481,0.0348,0.0428
+[H]C#CC1([H])C2([H])OC([H])([H])C12C([H])([H])[H],0.24620162,0.25096395,0.00894078,0.00021234,0.2296524,0.2433145,0.00028146,0.05703248,0.2296524,0.2433145,0.00028146,0.05703248,0.22666984,0.24023769,0.0002,0.0371
+[H]C([H])([H])C12C([H])([H])OC1([H])C2([H])C#N,0.25375101,0.26307,0.00532826,0.02363458,0.24895248,0.257234,0.00105278,0.06695257,0.24895248,0.257234,0.00105278,0.06695257,0.25418773,0.26151922,0.0022,0.0003
+[H]C#CC1([H])C2([H])C([H])([H])OC12C([H])([H])[H],0.24329596,0.25827602,0.00147235,0.00837801,0.22843878,0.24353696,0.00021296,0.05898639,0.22843878,0.24353696,0.00021296,0.05898639,0.22593853,0.24029281,0.0002,0.0355
+[H]C([H])([H])C12OC([H])([H])C1([H])C2([H])C#N,0.25388125,0.26911739,0.00255072,0.02744011,0.2457727,0.25800397,0.0003925,0.08097046,0.2457727,0.25800397,0.0003925,0.08097046,0.25067817,0.26564617,0.0007,0.0635
+[H]N1C([H])([H])C2(N([H])[H])C([H])(C#N)C12[H],0.23044646,0.24306995,0.00168509,0.02867021,0.23169029,0.23843908,0.00995887,0.01916004,0.23169029,0.23843908,0.00995887,0.01916004,0.23149503,0.24462923,0.0014,0.0213
+[H]N([H])C12C([H])([H])OC1([H])C2([H])C#N,0.24216519,0.25862116,0.01673131,0.02776519,0.24438885,0.24844529,0.00687101,0.06792855,0.24438885,0.24844529,0.00687101,0.06792855,0.2452356,0.25429798,0.0178,0.0006
+[H]C#CC1([H])C2([H])C([H])([H])C([H])([H])C12O[H],0.24903571,0.26121304,0.00117215,0.01889655,0.23013927,0.24571343,0.00037786,0.03671101,0.23013927,0.24571343,0.00037786,0.03671101,0.22641994,0.24057946,0.0003,0.0292
+[H]OC12C([H])([H])C([H])([H])C1([H])C2([H])C#N,0.26924325,0.27591707,0.00566905,0.0073375,0.25284269,0.26908094,0.00091235,0.0590424,0.25284269,0.26908094,0.00091235,0.0590424,0.25510647,0.26630766,0.0013,0.0174
+[H]OC12C([H])([H])N([H])C1([H])C2([H])C#N,0.23639579,0.25639118,0.00198574,0.03556763,0.23600624,0.24169084,0.0037797,0.01764103,0.23600624,0.24169084,0.0037797,0.01764103,0.2368494,0.25576428,0.0007,0.0114
+[H]C#CC1([H])C2([H])OC([H])([H])C12O[H],0.24532878,0.24919263,0.0036918,0.00161244,0.22873683,0.24234242,0.00038789,0.05853711,0.22873683,0.24234242,0.00038789,0.05853711,0.22660369,0.23957988,0.0004,0.039
+[H]OC12C([H])([H])OC1([H])C2([H])C#N,0.25070542,0.26826557,0.00202184,0.00438716,0.24793168,0.25757572,0.000579,0.08044772,0.24793168,0.25757572,0.000579,0.08044772,0.25375777,0.25720118,0.0012,0.0006
+[H]C(=O)C1([H])C2([H])C([H])([H])C([H])([H])C12C([H])([H])[H],0.15806823,0.25268955,8.319e-05,0.0379179,0.15204834,0.23243374,0.0001962,0.01732698,0.15204834,0.23243374,0.0001962,0.01732698,0.15384003,0.24523927,0.0001,0.0325
+[H]C(=O)N1C2([H])C([H])([H])C([H])([H])C12C([H])([H])[H],0.19319767,0.22715333,0.01781021,0.22028486,0.19009808,0.23444315,0.00678883,0.18702478,0.19009808,0.23444315,0.00678883,0.18702478,0.19014836,0.23261588,0.0079,0.1892
+[H]C(=O)C1([H])C2([H])OC([H])([H])C21C([H])([H])[H],0.15650454,0.22904268,0.00022365,0.0646324,0.15051234,0.21209167,0.00026366,0.04710638,0.15051234,0.21209167,0.00026366,0.04710638,0.15244355,0.22747097,0.0001,0.0676
+[H]C(=O)C1([H])C2([H])C([H])([H])OC12C([H])([H])[H],0.15673465,0.22789705,0.00067392,0.07564555,0.15083218,0.21180673,0.00089572,0.05850252,0.15083218,0.21180673,0.00089572,0.05850252,0.15264567,0.22648609,0.0005,0.0778
+[H]OC12C([H])([H])C([H])([H])C1([H])C2([H])C([H])=O,0.15782841,0.24558142,0.00012672,0.21019185,0.15176953,0.23146779,0.0002013,0.1604899,0.15176953,0.23146779,0.0002013,0.1604899,0.15348723,0.24157904,0.0001,0.1803
+[H]OC([H])([H])C1([H])C2([H])C([H])([H])C([H])([H])C12C([H])([H])[H],0.25891787,0.27222752,0.01360712,0.00270892,0.27025651,0.2810907,0.00721994,0.00259891,0.27025651,0.2810907,0.00721994,0.00259891,0.26073646,0.27299971,0.0096,0.0029
+[H]OC([H])([H])C1([H])N2C([H])([H])C([H])([H])C21C([H])([H])[H],0.23728944,0.26035449,0.00362233,0.0229141,0.25117134,0.2696183,0.00446056,0.02395364,0.25117134,0.2696183,0.00446056,0.02395364,0.24826007,0.26234976,0.0024,0.0123
+[H]OC([H])([H])C1([H])C2([H])OC([H])([H])C21C([H])([H])[H],0.24065234,0.26140878,0.00312249,0.01284116,0.25882539,0.27562916,0.00224199,0.00892898,0.25882539,0.27562916,0.00224199,0.00892898,0.24712819,0.2656131,0.003,0.0052
+[H]OC([H])([H])C1([H])C2([H])C([H])([H])OC12C([H])([H])[H],0.24647204,0.26539919,0.00592239,0.00998826,0.26030831,0.27589832,0.00229682,0.00386811,0.26030831,0.27589832,0.00229682,0.00386811,0.25198645,0.26613861,0.0044,0.0074
+[H]C([H])([H])C([H])([H])C1([H])C2([H])C([H])([H])OC21C([H])([H])[H],0.24616762,0.25789197,0.00609663,0.01338587,0.2600193,0.27740733,0.00393455,0.01274312,0.2600193,0.27740733,0.00393455,0.01274312,0.25372469,0.27064776,0.0057,0.0141
+[H]OC12C([H])([H])OC1([H])C2([H])C([H])([H])C([H])([H])[H],0.23021248,0.24567807,0.00602564,0.01243668,0.24506539,0.25997259,0.00333648,0.01239574,0.24506539,0.25997259,0.00333648,0.01239574,0.23514423,0.25111549,0.0029,0.008
+[H]C([H])([H])OC1([H])C2([H])C([H])([H])C([H])([H])C12C([H])([H])[H],0.26251108,0.27664618,0.01062307,0.00281038,0.27399025,0.28830867,0.0122062,0.00144445,0.27399025,0.28830867,0.0122062,0.00144445,0.26739544,0.2789972,0.0103,0.0002
+[H]OC12C([H])([H])C([H])([H])C1([H])C2([H])OC([H])([H])[H],0.26215639,0.26712639,0.01276163,0.00567962,0.27459612,0.28168942,0.01583146,0.00179824,0.27459612,0.28168942,0.01583146,0.00179824,0.26427175,0.27131659,0.0064,0.0098
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+[H]OC12C(=O)C([H])([H])N([H])C1([H])C2([H])[H],0.15644132,0.19965002,0.00598195,0.0450564,0.14829884,0.18866796,0.00668207,0.02909209,0.14829884,0.18866796,0.00668207,0.02909209,0.15621036,0.19959661,0.004,0.0386
+[H]C1=C(C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])C2([H])C1([H])[H],0.24624774,0.25775122,0.14875767,0.0118362,0.23657074,0.26161363,0.14630844,0.05136631,0.23657074,0.26161363,0.14630844,0.05136631,0.23535003,0.25230984,0.1694,0.0052
+[H]OC12C(C([H])([H])[H])=C([H])C([H])([H])C1([H])C2([H])[H],0.24547313,0.25735381,0.12158716,0.01649376,0.23447978,0.2488791,0.12319018,0.00931027,0.23447978,0.2488791,0.12319018,0.00931027,0.23501194,0.25068185,0.1473,0.0098
+[H]C1=C(C([H])([H])[H])C2(C([H])([H])[H])N([H])C2([H])C1([H])[H],0.23328675,0.24576488,0.01234254,0.01460506,0.217402,0.24848657,0.00782504,0.20743621,0.217402,0.24848657,0.00782504,0.20743621,0.23166407,0.24552959,0.0317,0.1586
+[H]C1=C(C([H])([H])[H])C2(C([H])([H])[H])OC2([H])C1([H])[H],0.22724797,0.25102566,0.01480802,0.12298479,0.22301584,0.24031501,0.00996999,0.12234186,0.22301584,0.24031501,0.00996999,0.12234186,0.23529123,0.24069706,0.114,0.0514
+[H]OC1([H])C([H])=C([H])C2([H])C([H])([H])C12C([H])([H])[H],0.2260213,0.25170881,0.04591529,0.06547145,0.21526248,0.23903859,0.03605016,0.06052577,0.21526248,0.23903859,0.03605016,0.06052577,0.21992634,0.24930375,0.071,0.0481
+[H]OC1([H])C([H])=C([H])C2([H])N([H])C12C([H])([H])[H],0.21418137,0.24864124,0.00856699,0.01331502,0.20024618,0.23276232,0.00736141,0.00959338,0.20024618,0.23276232,0.00736141,0.00959338,0.21332616,0.24415149,0.0193,0.0984
+[H]C1=C([H])C2([H])C([H])([H])C2(C([H])([H])[H])C1([H])C([H])([H])[H],0.23900821,0.2624782,0.11055484,0.04265332,0.23126414,0.25112066,0.10297638,0.04651496,0.23126414,0.25112066,0.10297638,0.04651496,0.22957304,0.26008968,0.1215,0.0408
+[H]OC12C([H])([H])C1([H])C([H])=C([H])C2([H])C([H])([H])[H],0.2386921,0.25879862,0.10068656,0.00209135,0.22941772,0.2453744,0.09486288,0.01285998,0.22941772,0.2453744,0.09486288,0.01285998,0.23003975,0.25778182,0.119,0.0068
+[H]C1=C([H])C([H])(C([H])([H])[H])C2(C([H])([H])[H])OC12[H],0.21503893,0.24185671,0.00698596,0.09424412,0.21282023,0.23344259,0.0015185,0.08557156,0.21282023,0.23344259,0.0015185,0.08557156,0.22639054,0.23199849,0.0031,0.1138
+[H]OC1([H])C([H])=C([H])C2([H])C([H])([H])C12O[H],0.22296844,0.24992279,0.04264276,0.00342359,0.21058861,0.23151685,0.03528401,0.00190613,0.21058861,0.23151685,0.03528401,0.00190613,0.21825057,0.2494875,0.0666,0.0058
+[H]OC1([H])C([H])([H])OC2([H])C([H])([H])C12C([H])([H])[H],0.24912578,0.26746571,0.006671,0.00063559,0.25963798,0.27458431,0.00225486,0.00317799,0.25963798,0.27458431,0.00225486,0.00317799,0.25703948,0.27275349,0.005,0.0007
+[H]OC1([H])C([H])([H])C([H])([H])N2C([H])([H])C21C([H])([H])[H],0.2503907,0.26150547,0.00827971,0.00704013,0.25593039,0.27307634,0.01138814,0.00478374,0.25593039,0.27307634,0.01138814,0.00478374,0.25782592,0.26490016,0.0062,0.0088
+[H]OC1([H])C([H])([H])C([H])([H])C2([H])N([H])C12C([H])([H])[H],0.24731165,0.27432314,0.01052862,0.01479877,0.25550646,0.28771944,0.0078221,0.00690049,0.25550646,0.28771944,0.0078221,0.00690049,0.25041725,0.27765953,0.0094,0.01
+[H]OC1([H])C([H])([H])C([H])([H])C2([H])OC12C([H])([H])[H],0.26944589,0.28199813,0.00144252,0.01374364,0.28187646,0.29795275,0.00096646,0.00338227,0.28187646,0.29795275,0.00096646,0.00338227,0.27323858,0.29619221,0.0031,0.0058
+[H]C([H])([H])C1([H])C([H])([H])C([H])([H])C2([H])C([H])([H])C12C([H])([H])[H],0.28107775,0.29815163,0.0239113,0.01492368,0.28831343,0.30458358,0.01912697,0.00632069,0.28831343,0.30458358,0.01912697,0.00632069,0.28195185,0.29813625,0.0209,0.0087
+[H]OC12C([H])([H])C1([H])C([H])([H])C([H])([H])C2([H])C([H])([H])[H],0.26502419,0.27929369,0.01330909,0.01427937,0.27618479,0.28703894,0.00666202,0.01378594,0.27618479,0.28703894,0.00666202,0.01378594,0.26501409,0.2791148,0.0076,0.0143
+[H]C([H])([H])C1([H])C([H])([H])OC2([H])C([H])([H])C21C([H])([H])[H],0.25222158,0.26699044,0.00184129,0.00464153,0.26046749,0.27609136,0.00102948,0.00426654,0.26046749,0.27609136,0.00102948,0.00426654,0.26175442,0.27341131,0.0008,0.0039
+[H]OC12C([H])([H])C1([H])OC([H])([H])C2([H])C([H])([H])[H],0.24677768,0.26516713,0.0143937,0.00311534,0.2550959,0.27361685,0.00873871,0.00137689,0.2550959,0.27361685,0.00873871,0.00137689,0.25505502,0.27112182,0.0122,0.0069
+[H]C([H])([H])C1([H])OC([H])([H])C2([H])C([H])([H])C12C([H])([H])[H],0.27441945,0.29499988,0.05044402,0.0016491,0.28700742,0.30443417,0.04123468,0.00134538,0.28700742,0.30443417,0.04123468,0.00134538,0.28268684,0.29629511,0.0507,0.0022
+[H]OC12C([H])([H])C1([H])C([H])([H])OC2([H])C([H])([H])[H],0.26837895,0.28142216,0.01380808,0.03129056,0.27981009,0.2885905,0.00639387,0.00583353,0.27981009,0.2885905,0.00639387,0.00583353,0.26901976,0.28162846,0.0085,0.0116
+[H]N1C2([H])C([H])([H])OC([H])(C([H])([H])[H])C12C([H])([H])[H],0.24526908,0.26960155,0.01556726,0.03225091,0.25442958,0.27744364,0.01071894,0.02295774,0.25442958,0.27744364,0.01071894,0.02295774,0.24786317,0.28087877,0.0125,0.0376
+[H]C([H])([H])C1([H])OC([H])([H])C2([H])OC12C([H])([H])[H],0.27632353,0.28304236,0.02612441,0.02666244,0.28929903,0.29716289,0.01975889,0.03096883,0.28929903,0.29716289,0.01975889,0.03096883,0.28679909,0.29533595,0.0366,0.0142
+[H]OC1([H])C([H])([H])C([H])([H])C2([H])C([H])([H])C12O[H],0.26249485,0.2743594,0.00656336,0.01954611,0.2752792,0.2802215,0.00813362,0.01516543,0.2752792,0.2802215,0.00813362,0.01516543,0.26280545,0.27322388,0.0051,0.0122
+[H]OC1([H])C([H])([H])OC2([H])C([H])([H])C12O[H],0.24766729,0.26804327,0.00365203,0.00115222,0.25396292,0.2745599,0.00447479,0.00292017,0.25396292,0.2745599,0.00447479,0.00292017,0.25297133,0.27105935,0.0034,0.0027
+[H]C#CC([H])([H])C1([H])C(=N[H])OC1([H])[H],0.25001141,0.26888709,0.00950756,0.0002913,0.24019819,0.24626375,0.01252278,0.00021419,0.24019819,0.24626375,0.01252278,0.00021419,0.24008702,0.24232138,0.0012,0.0069
+[H]N=C1OC([H])([H])C1([H])C([H])([H])C#N,0.24920813,0.27421071,0.00908392,0.10961356,0.24033494,0.27618543,0.01030847,0.06112017,0.24033494,0.27618543,0.01030847,0.06112017,0.24141734,0.27645048,0.0072,0.11
+[H]C#CC([H])([H])C1([H])C(=O)C([H])([H])C1([H])[H],0.16088776,0.26030796,0.00044872,0.04104074,0.15607155,0.2244259,0.00103194,0.00138041,0.15607155,0.2244259,0.00103194,0.00138041,0.15669545,0.23938878,0.0006,0.0002
+[H]C([H])(C#N)C1([H])C(=O)C([H])([H])C1([H])[H],0.16235896,0.26379742,0.00030765,0.04267988,0.15768709,0.26333954,0.00060099,0.0081513,0.15768709,0.26333954,0.00060099,0.0081513,0.15801107,0.26960408,0.0004,0.027
+[H]C#CC([H])([H])N1C(=O)C([H])([H])C1([H])[H],0.22812719,0.2587758,0.00020064,0.15211954,0.22094124,0.2433575,0.00056056,0.01269098,0.22094124,0.2433575,0.00056056,0.01269098,0.22154331,0.23799231,0.0002,0.0014
+[H]C([H])(C#N)N1C(=O)C([H])([H])C1([H])[H],0.22757926,0.26038212,0.00032911,0.12169235,0.22049083,0.24960796,0.00062587,0.03801936,0.22049083,0.24960796,0.00062587,0.03801936,0.22081567,0.25927752,0.0004,0.0618
+[H]C#CC([H])([H])C1([H])C(=O)C([H])([H])N1[H],0.16378147,0.20015437,0.0004161,0.00119748,0.15810404,0.17975803,0.00075736,0.00153079,0.15810404,0.17975803,0.00075736,0.00153079,0.15886733,0.19836918,0.0004,0.0016
+[H]C#CC([H])([H])C1([H])OC([H])([H])C1=O,0.16540287,0.21167915,0.00061758,0.00503793,0.15877021,0.19881709,0.00099961,0.01045706,0.15877021,0.19881709,0.00099961,0.01045706,0.15970522,0.21838654,0.0005,0.0107
+[H]C1([H])OC([H])(C([H])([H])C#N)C1=O,0.16615596,0.21422725,0.00035915,0.00346974,0.15982252,0.20261971,0.00041279,0.0061265,0.15982252,0.20261971,0.00041279,0.0061265,0.16035201,0.22117949,0.0003,0.0075
+[H]C#CC([H])([H])C1([H])C(=O)N([H])C1([H])[H],0.22231296,0.26493384,0.00093596,0.03508786,0.21726681,0.24631696,0.00214333,0.00049002,0.21726681,0.24631696,0.00214333,0.00049002,0.21627345,0.24043614,0.001,0.0002
+[H]N=C1OC([H])([H])C1([H])C([H])([H])C([H])=O,0.15953934,0.25285427,0.00013936,0.00862717,0.15389686,0.23435704,0.00010999,0.0011215,0.15389686,0.23435704,0.00010999,0.0011215,0.15438024,0.2450739,0.0001,0.0068
+[H]N=C1OC([H])([H])C1([H])OC([H])=O,0.21486456,0.24240108,0.00137874,0.01512296,0.20814765,0.23238198,0.00146756,0.01498939,0.20814765,0.23238198,0.00146756,0.01498939,0.20729927,0.23524346,0.0013,0.0109
+[H]N=C([H])OC1([H])C(=O)C([H])([H])C1([H])[H],0.15425195,0.23498569,0.00127758,0.00231255,0.14771063,0.20892911,0.00161945,0.00171157,0.14771063,0.20892911,0.00161945,0.00171157,0.15065753,0.22741585,0.001,0.0017
+[H]N=C([H])OC1([H])C(=N[H])OC1([H])[H],0.23460253,0.24084329,0.00573334,0.02012257,0.22448177,0.22970144,0.00959142,0.01002116,0.22448177,0.22970144,0.00959142,0.01002116,0.22701161,0.23432472,0.0039,0.0138
+[H]N=C([H])OC1([H])C(=O)OC1([H])[H],0.21111141,0.23472377,0.00471699,0.00220571,0.20145741,0.22550736,0.00538116,0.00137803,0.20145741,0.22550736,0.00538116,0.00137803,0.20503184,0.22681316,0.0035,0.0015
+[H]C(=O)C([H])([H])C1([H])C(=O)C([H])([H])C1([H])[H],0.15986485,0.16216821,0.00021217,0.00019684,0.15431366,0.15765611,0.00014932,0.00036529,0.15431366,0.15765611,0.00014932,0.00036529,0.15475876,0.15810662,0.0001,0.0002
+[H]C(=O)C([H])([H])C1([H])C(=O)OC1([H])[H],0.1596974,0.22413575,0.00016935,0.00083308,0.1541557,0.21627649,0.00013258,0.00133053,0.1541557,0.21627649,0.00013258,0.00133053,0.15446476,0.21684307,0.0001,0.0009
+[H]C(=O)C([H])([H])C1([H])C(=O)C([H])([H])N1[H],0.15868494,0.16404659,0.00109843,0.00031443,0.15283132,0.15815605,0.0019209,0.00051689,0.15283132,0.15815605,0.0019209,0.00051689,0.15361218,0.15912458,0.0007,0.0002
+[H]C(=O)C([H])([H])N1C(=O)C([H])([H])C1([H])[H],0.15990272,0.22663103,0.00078461,0.00169536,0.15270629,0.2038961,0.00099087,0.00376546,0.15270629,0.2038961,0.00099087,0.00376546,0.15404215,0.21986019,0.0005,0.0007
+[H]C(=O)N([H])C1([H])C(=O)C([H])([H])C1([H])[H],0.16502026,0.21443533,0.0012328,0.00080286,0.15910758,0.20816285,0.00160354,0.00261994,0.15910758,0.20816285,0.00160354,0.00261994,0.160499,0.20938663,0.001,0.0011
+[H]C(=O)N([H])C1([H])C(=O)OC1([H])[H],0.21462097,0.2205614,0.0008688,0.00097917,0.21087677,0.21148144,0.00129766,0.00143965,0.21087677,0.21148144,0.00129766,0.00143965,0.20942338,0.21292927,0.001,0.0007
+[H]C(=O)OC1([H])C(=O)C([H])([H])C1([H])[H],0.15638727,0.21498794,0.00097954,0.00156513,0.1507896,0.20504486,0.00110159,0.00184324,0.1507896,0.20504486,0.00110159,0.00184324,0.15253542,0.20758959,0.0008,0.0014
+[H]C(=O)OC1([H])C(=O)N([H])C1([H])[H],0.21328218,0.21545055,0.00177556,0.00221888,0.20709757,0.2099867,0.00247888,0.00316302,0.20709757,0.2099867,0.00247888,0.00316302,0.2068105,0.20951893,0.0016,0.0019
+[H]C(=O)OC1([H])C(=O)OC1([H])[H],0.21517263,0.21933111,0.00203691,0.00105107,0.2069962,0.21331722,0.00254489,0.00142661,0.2069962,0.21331722,0.00254489,0.00142661,0.2084091,0.21110282,0.0014,0.0011
+[H]C([H])([H])C#CC1([H])C(=O)C([H])([H])C1([H])[H],0.16355757,0.24821697,0.00063857,0.02122454,0.15606127,0.20658045,0.00136715,0.00258198,0.15606127,0.20658045,0.00136715,0.00258198,0.15809927,0.22668454,0.0008,0.0015
+[H]N1C(=O)C([H])(C#CC([H])([H])[H])C1([H])[H],0.22546422,0.25466225,0.00512816,0.0202197,0.21735857,0.23171466,0.01120546,0.00535487,0.21735857,0.23171466,0.01120546,0.00535487,0.2176883,0.231778,0.0057,0.0027
+[H]N=C1OC([H])([H])C1([H])C#CC([H])([H])[H],0.25350292,0.26128597,0.01531145,0.00024407,0.23582071,0.23944565,0.00058521,0.015373,0.23582071,0.23944565,0.00058521,0.015373,0.23451582,0.24191346,0.0002,0.0057
+[H]C([H])([H])C#CC1([H])C(=O)OC1([H])[H],0.22560616,0.25760177,0.00472102,0.0047155,0.21401782,0.23243978,0.00981962,0.00103063,0.21401782,0.23243978,0.00981962,0.00103063,0.21630653,0.23224471,0.0053,0.0006
+[H]N1C([H])([H])C(=O)C1([H])C#CC([H])([H])[H],0.165439,0.20592557,0.00039833,0.00048389,0.1566556,0.18523784,0.00119494,0.00126885,0.1566556,0.18523784,0.00119494,0.00126885,0.1590768,0.20356921,0.0006,0.0009
+[H]C([H])([H])C#CC1([H])OC([H])([H])C1=O,0.16681815,0.21820246,0.00143781,0.00334959,0.15705484,0.20313035,0.00282003,0.00610744,0.15705484,0.20313035,0.00282003,0.00610744,0.15973829,0.21333718,0.0016,0.0081
+[H]C([H])([H])C#CC1([H])C([H])([H])C([H])([H])C1([H])C([H])([H])[H],0.26013114,0.2710886,0.00013805,0.02013037,0.23608788,0.24676248,0.00019918,0.01160987,0.23608788,0.24676248,0.00019918,0.01160987,0.23420713,0.24369213,0.0002,0.0099
+[H]OC1([H])C([H])([H])C([H])([H])C1([H])C#CC([H])([H])[H],0.2620766,0.27062326,0.00024307,0.0140147,0.2379569,0.24710613,0.00027419,0.00973324,0.2379569,0.24710613,0.00027419,0.00973324,0.23639371,0.24529072,0.0007,0.0046
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+[H]N([H])C(=O)N1C([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.23577605,0.24943507,0.01403081,0.00057359,0.24619601,0.2492926,0.00032318,0.01492151,0.24619601,0.2492926,0.00032318,0.01492151,0.242156,0.24696282,0.0163,0.0005
+[H]C1=C(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H],0.259973,0.26974197,0.00383335,0.36076532,0.25737926,0.26265485,0.35648803,0.00211189,0.25737926,0.26265485,0.35648803,0.00211189,0.25231719,0.25275451,0.2131,0.1256
+[H]C1=C(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])OC1([H])[H],0.2367293,0.25789763,0.09987635,0.01105014,0.22375103,0.26108212,0.10896615,0.00884721,0.22375103,0.26108212,0.10896615,0.00884721,0.23749987,0.25560626,0.1919,0.0049
+[H]C([H])([H])C([H])(C1=NC([H])([H])C([H])([H])O1)C([H])([H])[H],0.25033642,0.25788936,0.00557495,0.07411581,0.24257813,0.25816194,0.00553118,0.12920043,0.24257813,0.25816194,0.00553118,0.12920043,0.24534952,0.2574915,0.0042,0.1122
+[H]OC([H])(C1=C([H])C([H])([H])OC1([H])[H])C([H])([H])[H],0.22747423,0.26024413,0.07495254,0.02594633,0.21306474,0.24651168,0.08005451,0.03950705,0.21306474,0.24651168,0.08005451,0.03950705,0.22843013,0.25811991,0.1401,0.0203
+[H]C1=C([H])C([H])([H])C([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C1([H])[H],0.27396259,0.27848614,0.21212637,0.00174045,0.26162379,0.27536369,0.20030987,0.00356722,0.26162379,0.27536369,0.20030987,0.00356722,0.25576795,0.26846117,0.2045,0.0013
+[H]C1=NC([H])([H])C([H])(C([H])(C([H])([H])[H])C([H])([H])[H])O1,0.24755087,0.25589752,0.00778316,0.10766459,0.23941725,0.25841653,0.00783249,0.10001192,0.23941725,0.25841653,0.00783249,0.10001192,0.2396497,0.25471325,0.006,0.0999
+[H]OC([H])(C([H])([H])[H])C1([H])C([H])([H])C([H])=C([H])C1([H])[H],0.26656651,0.27524201,0.01113498,0.21636296,0.26263198,0.26891964,0.21163964,0.00087338,0.26263198,0.26891964,0.21163964,0.00087338,0.25679326,0.26727417,0.2139,0.0017
+[H]OC([H])(C([H])([H])[H])C1([H])OC([H])=NC1([H])[H],0.24585158,0.25814365,0.00736394,0.10153099,0.23746015,0.25810975,0.00798364,0.08880344,0.23746015,0.25810975,0.00798364,0.08880344,0.23763951,0.2559076,0.0061,0.098
+[H]C1=C([H])C([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1([H])[H],0.27027385,0.2787405,0.30511718,0.01794541,0.25811645,0.27845199,0.28538862,0.00968735,0.25811645,0.27845199,0.28538862,0.00968735,0.25382759,0.2697621,0.2954,0.0066
+[H]C1=NC([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O1,0.24537859,0.25430926,0.00584648,0.13086697,0.23768386,0.25566093,0.00591207,0.13622117,0.23768386,0.25566093,0.00591207,0.13622117,0.23773874,0.25265529,0.0045,0.1329
+[H]C1=C([H])C([H])(C([H])(C([H])([H])[H])C([H])([H])[H])OC1([H])[H],0.22769649,0.26441742,0.08055195,0.00775608,0.21729961,0.27345682,0.09113929,0.01204777,0.21729961,0.27345682,0.09113929,0.01204777,0.23076004,0.26709777,0.1374,0.0043
+[H]OC([H])(C([H])([H])[H])C1([H])C([H])=C([H])C([H])([H])C1([H])[H],0.26347958,0.27458506,0.11102602,0.21696775,0.2446075,0.25688191,0.05155724,0.21347871,0.2446075,0.25688191,0.05155724,0.21347871,0.25120369,0.27025454,0.2598,0.0471
+[H]OC([H])(C([H])([H])[H])C1([H])N=C([H])OC1([H])[H],0.24510184,0.25190722,0.00945626,0.12806362,0.23740375,0.24964897,0.0066274,0.09382564,0.23740375,0.24964897,0.0066274,0.09382564,0.23800701,0.25096114,0.0059,0.1261
+[H]OC([H])(C([H])([H])[H])C1([H])OC([H])([H])C([H])=C1[H],0.23176605,0.26071238,0.08637371,0.02010787,0.21815513,0.26519453,0.09307352,0.00568034,0.21815513,0.26519453,0.09307352,0.00568034,0.23288047,0.2613906,0.1398,0.0153
+[H]C([H])([H])C([H])(C([H])([H])[H])C1([H])OC([H])([H])C([H])([H])C1([H])[H],0.25628305,0.28419559,0.0218548,0.00336855,0.27008051,0.29439934,0.01920874,0.00540097,0.27008051,0.29439934,0.01920874,0.00540097,0.26791728,0.29447602,0.0205,0.0011
+[H]C([H])([H])C([H])(C([H])([H])[H])C1([H])OC([H])([H])C([H])([H])O1,0.27780967,0.29238907,0.0281685,0.01798779,0.29037149,0.30853578,0.0340548,0.00961947,0.29037149,0.30853578,0.0340548,0.00961947,0.28556063,0.29971647,0.0276,0.0126
+[H]OC([H])(C([H])([H])[H])C1([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.26621237,0.30499656,0.01144237,0.00599912,0.27883392,0.30375929,0.00340132,0.00769305,0.27883392,0.30375929,0.00340132,0.00769305,0.26824068,0.30748528,0.0077,0.0051
+[H]OC([H])(C([H])([H])[H])C1([H])OC([H])([H])C([H])([H])C1([H])[H],0.26462369,0.28559063,0.01178765,0.02385858,0.27799579,0.29411099,0.01019918,0.02769123,0.27799579,0.29411099,0.01019918,0.02769123,0.27261385,0.28817351,0.0087,0.0253
+[H]OC([H])(C([H])([H])[H])C1([H])C([H])([H])OC([H])([H])C1([H])[H],0.26182715,0.27262037,0.00655197,0.00557657,0.26448902,0.28066959,0.00296544,0.00847375,0.26448902,0.28066959,0.00296544,0.00847375,0.26327217,0.27803805,0.0041,0.0051
+[H]OC([H])(C([H])([H])[H])C1([H])OC([H])([H])C([H])([H])O1,0.27415761,0.2881923,0.03289655,0.00171163,0.28231887,0.29916638,0.03074675,0.0018582,0.28231887,0.29916638,0.03074675,0.0018582,0.27898618,0.29023882,0.0296,0.0023
+[H]C([H])([H])C([H])(C([H])([H])[H])C1([H])C([H])(C([H])([H])[H])C1([H])C([H])([H])[H],0.28052183,0.28110417,0.00434159,0.00137282,0.28500377,0.28616365,0.008472,0.0006353,0.28500377,0.28616365,0.008472,0.0006353,0.27792045,0.27962194,0.0054,0.0002
+[H]OC1([H])C([H])(C([H])([H])[H])C1([H])C([H])(C([H])([H])[H])C([H])([H])[H],0.2530956,0.27708326,0.00167056,0.00245017,0.2630117,0.28298976,0.00225869,0.00179908,0.2630117,0.28298976,0.00225869,0.00179908,0.25201585,0.27552439,0.0012,0.0017
+[H]C([H])([H])N1C([H])(C([H])([H])[H])C1([H])C([H])(C([H])([H])[H])C([H])([H])[H],0.23391821,0.2543537,0.00964287,0.00671268,0.2394611,0.26438948,0.00560905,0.00922912,0.2394611,0.26438948,0.00560905,0.00922912,0.24197226,0.26110028,0.0069,0.0065
+[H]OC1([H])C([H])(O[H])C1([H])C([H])(C([H])([H])[H])C([H])([H])[H],0.23939412,0.26874456,0.00691201,0.00312885,0.2425663,0.27173963,0.00408904,0.00103082,0.2425663,0.27173963,0.00408904,0.00103082,0.24061621,0.26571967,0.0044,0.0025
+[H]OC([H])(C([H])([H])[H])C1([H])C([H])(C([H])([H])[H])C1([H])C([H])([H])[H],0.26470376,0.28373654,0.01648701,0.00077284,0.27489597,0.28826301,0.00664735,0.00030232,0.27489597,0.28826301,0.00664735,0.00030232,0.26660533,0.28017318,0.0137,0.0003
+[H]OC([H])(C([H])([H])[H])C1([H])C([H])(O[H])C1([H])C([H])([H])[H],0.26356572,0.27721577,0.02627773,0.01125849,0.2677355,0.28113806,0.01896229,0.00648698,0.2677355,0.28113806,0.01896229,0.00648698,0.26485239,0.27524877,0.0216,0.0085
+[H]OC([H])(C([H])([H])[H])C1([H])N(C([H])([H])[H])C1([H])C([H])([H])[H],0.23946187,0.25433819,0.01874983,0.00896867,0.24529049,0.25860961,0.01631787,0.02383856,0.24529049,0.25860961,0.01631787,0.02383856,0.24611023,0.26003455,0.0185,0.0117
+[H]OC([H])(C([H])([H])[H])C1([H])C([H])(O[H])C1([H])O[H],0.2346486,0.26379993,0.00346542,0.01011391,0.2398888,0.27023782,0.00130245,0.00371973,0.2398888,0.27023782,0.00130245,0.00371973,0.23443865,0.26339344,0.0029,0.003
+[H]OC1([H])C([H])(O[H])C1([H])C(=O)C([H])([H])[H],0.1733558,0.19761699,0.00057277,0.01137533,0.17089715,0.17670529,0.0032493,0.00509413,0.17089715,0.17670529,0.0032493,0.00509413,0.17387208,0.19702048,0.0005,0.0099
+[H]N([H])C(=O)C1([H])C([H])(C([H])([H])[H])C1([H])C([H])([H])[H],0.21160249,0.25665412,0.00051431,0.01458779,0.20953742,0.27088215,0.00111293,0.00868312,0.20953742,0.27088215,0.00111293,0.00868312,0.21039724,0.26744689,0.0006,0.0078
+[H]C([H])([H])C(=O)C1([H])N(C([H])([H])[H])C1([H])C([H])([H])[H],0.16456672,0.22555704,0.00099255,0.06331391,0.15799161,0.20570841,0.00151506,0.04247854,0.15799161,0.20570841,0.00151506,0.04247854,0.16124869,0.22275604,0.0009,0.0586
+[H]N([H])C(=O)C1([H])N(C([H])([H])[H])C1([H])C([H])([H])[H],0.20813094,0.25876288,0.00167127,0.05368273,0.20290875,0.24835841,0.0032076,0.05721607,0.20290875,0.24835841,0.0032076,0.05721607,0.20542873,0.25805744,0.0019,0.0778
+[H]OC1([H])C([H])(C(=O)C([H])([H])[H])C1([H])C([H])([H])[H],0.16995953,0.21173669,0.0013844,0.03371958,0.16756793,0.19033973,0.00175429,0.01504112,0.16756793,0.19033973,0.00175429,0.01504112,0.16948054,0.21030536,0.0011,0.0256
+[H]OC1([H])C([H])(C(=O)N([H])[H])C1([H])C([H])([H])[H],0.21742044,0.24219482,0.00281298,0.03600667,0.21615639,0.22175802,0.00764382,0.01207406,0.21615639,0.22175802,0.00764382,0.01207406,0.21719586,0.23858397,0.0028,0.0278
+[H]N=C1OC([H])([H])C12N([H])C([H])([H])C2([H])[H],0.23043859,0.25167754,0.01546834,0.00883205,0.21554724,0.24359129,0.01038002,0.00952626,0.21554724,0.24359129,0.01038002,0.00952626,0.22656327,0.24743321,0.0108,0.0096
+[H]N=C1OC([H])([H])C12OC([H])([H])C2([H])[H],0.22948786,0.25063211,0.00282673,0.01117221,0.22007406,0.24234935,0.00361936,0.00666979,0.22007406,0.24234935,0.00361936,0.00666979,0.22671026,0.24954629,0.0031,0.0072
+[H]N=C1OC([H])([H])C12C([H])([H])OC2([H])[H],0.24691827,0.26236885,0.00696599,0.00015096,0.23862791,0.24212172,0.00788804,6.333e-05,0.23862791,0.24212172,0.00788804,6.333e-05,0.24058313,0.25990225,0.0057,0.0002
+[H]C1([H])C(=O)C2(C1([H])[H])C([H])([H])C([H])([H])C2([H])[H],0.15587344,0.25775643,8.5e-07,0.00330094,0.15220404,0.24224476,3.44e-06,0.00074541,0.15220404,0.24224476,3.44e-06,0.00074541,0.15282574,0.25276186,0.0,0.0007
+[H]C1([H])OC2(C(=O)C([H])([H])C2([H])[H])C1([H])[H],0.14589944,0.2203918,0.00010358,0.00676918,0.13999824,0.20586594,4.844e-05,0.00398241,0.13999824,0.20586594,4.844e-05,0.00398241,0.14378174,0.22214967,0.0,0.0049
+[H]N1C([H])([H])C(=O)C12C([H])([H])C([H])([H])C2([H])[H],0.16125897,0.19820419,1.19e-05,0.00545504,0.15637348,0.18023595,2.22e-06,0.00271661,0.15637348,0.18023595,2.22e-06,0.00271661,0.15694167,0.19820749,0.0,0.0036
+[H]C1([H])OC2(C1=O)C([H])([H])C([H])([H])C2([H])[H],0.16330132,0.2093915,1.93e-06,0.00972212,0.15742956,0.2009627,5.62e-06,0.00859882,0.15742956,0.2009627,5.62e-06,0.00859882,0.15816542,0.21755968,0.0,0.0117
+[H]N1C(=O)C2(C1([H])[H])C([H])([H])C([H])([H])C2([H])[H],0.22131411,0.26978071,0.0005022,0.0002908,0.21699771,0.27592837,0.00104241,0.04337415,0.21699771,0.27592837,0.00104241,0.04337415,0.21599416,0.26842442,0.0006,0.0002
+[H]N1C(=O)C2(OC([H])([H])C2([H])[H])C1([H])[H],0.20136924,0.25203257,0.00030418,0.02952504,0.19668793,0.25405675,0.00083997,0.00264198,0.19668793,0.25405675,0.00083997,0.00264198,0.19912989,0.25997208,0.0004,0.0017
+[H]C1([H])OC(=O)C12C([H])([H])C([H])([H])C2([H])[H],0.22098773,0.28139271,0.00062619,0.05622152,0.21435453,0.28382556,0.00122365,0.00206221,0.21435453,0.28382556,0.00122365,0.00206221,0.21479613,0.28998893,0.0007,0.058
+[H]N1C([H])([H])C([H])([H])C12C(=O)OC2([H])[H],0.2040502,0.24501229,0.00290396,0.0075512,0.19224644,0.23408149,0.00355344,0.00952784,0.19224644,0.23408149,0.00355344,0.00952784,0.19897555,0.24162681,0.0021,0.0075
+[H]C1([H])OC2(C(=O)OC2([H])[H])C1([H])[H],0.20086557,0.25299299,0.00039691,0.00377862,0.19287339,0.24239146,0.00092101,0.00300822,0.19287339,0.24239146,0.00092101,0.00300822,0.1972814,0.25221797,0.0005,0.0029
+[H]C1([H])OC(=O)C12C([H])([H])OC2([H])[H],0.21786478,0.25378473,0.00050074,0.00065719,0.21074123,0.23309403,0.00111956,1.658e-05,0.21074123,0.23309403,0.00111956,1.658e-05,0.21199951,0.25991328,0.0006,0.0
+[H]C([H])([H])C1([H])C([H])([H])C([H])([H])C12C([H])([H])C([H])([H])C2([H])[H],0.29141589,0.30198438,0.01123072,0.00615062,0.30360056,0.31559527,0.02096112,0.01331578,0.30360056,0.31559527,0.02096112,0.01331578,0.29539108,0.30657022,0.0128,0.0074
+[H]C([H])([H])C1([H])C([H])([H])C([H])([H])C12OC([H])([H])C2([H])[H],0.25698822,0.26213712,0.00054628,0.00023493,0.26756925,0.27723457,0.00045583,0.00030869,0.26756925,0.27723457,0.00045583,0.00030869,0.26684788,0.27467181,0.0005,0.0003
+[H]C([H])([H])C1([H])C([H])([H])OC12C([H])([H])C([H])([H])C2([H])[H],0.25983092,0.26287268,0.00148194,0.00169803,0.26978766,0.27416891,0.00147487,0.00260823,0.26978766,0.27416891,0.00147487,0.00260823,0.26965552,0.27604991,0.0006,0.0033
+[H]C([H])([H])C1([H])OC([H])([H])C12OC([H])([H])C2([H])[H],0.2560608,0.25991558,0.00192144,0.00031975,0.27158172,0.27504451,0.00424489,0.0022995,0.27158172,0.27504451,0.00424489,0.0022995,0.26512433,0.26910796,0.0024,0.0005
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+[H]C([H])([H])C([H])([H])N1C([H])([H])C12C([H])([H])OC2([H])[H],0.25054625,0.25745438,0.01182197,0.01165956,0.26243041,0.27278445,0.01648041,0.01035471,0.26243041,0.27278445,0.01648041,0.01035471,0.25775977,0.26596222,0.0054,0.0143
+[H]C([H])([H])OC1([H])C([H])([H])C12C([H])([H])C([H])([H])C2([H])[H],0.25711307,0.28005081,0.01304323,0.0211906,0.26424066,0.28824981,0.00944989,0.02514745,0.26424066,0.28824981,0.00944989,0.02514745,0.26227994,0.28438465,0.0122,0.0167
+[H]C([H])([H])OC1([H])C([H])([H])C12OC([H])([H])C2([H])[H],0.23564031,0.24419429,0.00327879,0.00513703,0.2409498,0.2536999,0.00277294,0.0059299,0.2409498,0.2536999,0.00277294,0.0059299,0.24268519,0.25264059,0.0023,0.0052
+[H]C([H])([H])OC1([H])C([H])([H])C12C([H])([H])OC2([H])[H],0.25081374,0.26345274,0.00046807,0.02179771,0.26641095,0.26797282,0.0027091,0.01890113,0.26641095,0.26797282,0.0027091,0.01890113,0.25605092,0.26667515,0.0006,0.0209
+[H]OC([H])([H])C1([H])C([H])([H])C12C([H])([H])C([H])([H])C2([H])[H],0.26252367,0.29632333,0.0016145,0.01979345,0.27334586,0.29715438,0.00683323,0.03313737,0.27334586,0.29715438,0.00683323,0.03313737,0.26025872,0.29416732,0.0016,0.0224
+[H]OC([H])([H])C1([H])C([H])([H])C12OC([H])([H])C2([H])[H],0.24516633,0.2573938,0.00157708,0.00130774,0.24995358,0.26927876,0.00386757,0.0039196,0.24995358,0.26927876,0.00386757,0.0039196,0.24986601,0.26254821,0.0012,0.0002
+[H]OC([H])([H])C1([H])C([H])([H])C12C([H])([H])OC2([H])[H],0.25009732,0.26460034,0.00094605,0.00125618,0.26277961,0.27200901,0.00180872,0.00456251,0.26277961,0.27200901,0.00180872,0.00456251,0.25584513,0.26210354,0.0004,0.001
+[H]OC([H])([H])C1([H])N([H])C12C([H])([H])C([H])([H])C2([H])[H],0.25677238,0.27932492,0.00571234,0.01933186,0.26772227,0.28090014,0.0034625,0.04046888,0.26772227,0.28090014,0.0034625,0.04046888,0.25834041,0.2806399,0.0053,0.0129
+[H]OC([H])([H])C1([H])N([H])C12C([H])([H])OC2([H])[H],0.24935882,0.26064233,0.00181722,0.00319462,0.25851901,0.2723429,0.00099821,0.00287984,0.25851901,0.2723429,0.00099821,0.00287984,0.25332045,0.26441875,0.0019,0.0028
+[H]OC([H])([H])C1([H])OC12C([H])([H])C([H])([H])C2([H])[H],0.27507119,0.28592373,0.00211473,0.00784049,0.27876519,0.29319453,0.00087575,0.01497139,0.27876519,0.29319453,0.00087575,0.01497139,0.27676652,0.29089296,0.0036,0.0111
+[H]C1=C([H])C([H])([H])C2(C1([H])[H])C([H])([H])C([H])([H])C2([H])[H],0.27020713,0.27612836,0.16851148,0.01347577,0.25788911,0.27612712,0.16060492,0.01127727,0.25788911,0.27612712,0.16060492,0.01127727,0.2545148,0.26774089,0.1875,0.0051
+[H]C1=NC([H])([H])C2(O1)C([H])([H])C([H])([H])C2([H])[H],0.24745476,0.2701592,0.00683949,0.00223015,0.2390099,0.25725812,0.00754884,0.10657834,0.2390099,0.25725812,0.00754884,0.10657834,0.23948065,0.25529021,0.0057,0.1118
+[H]C1=C([H])C([H])([H])C2(C([H])([H])OC2([H])[H])C1([H])[H],0.25229378,0.26904798,0.00060717,5.841e-05,0.24273657,0.25999899,0.00064268,0.15317449,0.24273657,0.25999899,0.00064268,0.15317449,0.25633389,0.26035427,0.1775,0.0135
+[H]C1=NC([H])([H])C2(O1)C([H])([H])OC2([H])[H],0.24728377,0.25065177,0.00694901,0.00069443,0.23703944,0.2597672,0.00680527,0.10574982,0.23703944,0.2597672,0.00680527,0.10574982,0.23924913,0.25753192,0.0057,0.0624
+[H]C1=C([H])C2(C([H])([H])C1([H])[H])C([H])([H])C([H])([H])C2([H])[H],0.26379014,0.27169456,0.30924839,0.0409653,0.25334842,0.27536732,0.29352018,0.01026091,0.25334842,0.27536732,0.29352018,0.01026091,0.25068185,0.26484504,0.3165,0.0159
+[H]C1=NC2(C([H])([H])O1)C([H])([H])C([H])([H])C2([H])[H],0.24571571,0.26837995,0.00622591,0.00823129,0.23773795,0.25217158,0.00680416,0.17391571,0.23773795,0.25217158,0.00680416,0.17391571,0.2384039,0.25033273,0.0049,0.1751
+[H]C1=C([H])C2(OC1([H])[H])C([H])([H])C([H])([H])C2([H])[H],0.22541072,0.2605482,0.11765413,0.0004101,0.21622724,0.26920273,0.11719181,0.00281125,0.21622724,0.26920273,0.11719181,0.00281125,0.2288748,0.26411373,0.1724,0.0019
+[H]C1=C([H])C2(C([H])([H])OC2([H])[H])C([H])([H])C1([H])[H],0.25169052,0.25832283,0.00023228,0.00739707,0.2323267,0.25431161,0.00044488,0.28962618,0.2323267,0.25431161,0.00044488,0.28962618,0.25164468,0.25958253,0.3055,0.0007
+[H]C1=C([H])C2(OC1([H])[H])C([H])([H])OC2([H])[H],0.22947291,0.25465399,0.11514242,2.573e-05,0.2181692,0.22462984,0.11623114,0.00033572,0.2181692,0.22462984,0.11623114,0.00033572,0.23149135,0.25916727,0.1715,0.0
+[H]C1([H])OC([H])([H])C2(C1([H])[H])C([H])([H])C([H])([H])C2([H])[H],0.26115339,0.28766783,0.02027636,0.00626248,0.27397894,0.29107231,0.02378629,0.00853877,0.27397894,0.29107231,0.02378629,0.00853877,0.27019941,0.2956079,0.0212,0.0063
+[H]C1([H])OC([H])([H])C2(O1)C([H])([H])C([H])([H])C2([H])[H],0.27546659,0.28317753,0.00154815,0.02733689,0.28684537,0.29164634,0.00071928,0.00365461,0.28684537,0.29164634,0.00071928,0.00365461,0.28371214,0.29189622,0.0043,0.0257
+[H]C1([H])OC2(C1([H])[H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H],0.25605912,0.26530452,0.00461174,0.00992617,0.26899343,0.27994984,0.0032715,0.00216711,0.26899343,0.27994984,0.0032715,0.00216711,0.26834357,0.27816299,0.0029,0.0054
+[H]C1([H])OC([H])([H])C12C([H])([H])C([H])([H])C([H])([H])C2([H])[H],0.25304806,0.26743911,0.00224028,0.03336695,0.26399457,0.27939731,0.00783859,0.02975532,0.26399457,0.27939731,0.00783859,0.02975532,0.26087979,0.2766526,0.0006,0.038
+[H]C1([H])OC2(C([H])([H])OC2([H])[H])C([H])([H])C1([H])[H],0.25375804,0.25644059,0.00055598,0.00137086,0.26668586,0.27162922,0.00130244,0.00256034,0.26668586,0.27162922,0.00130244,0.00256034,0.26100841,0.26649876,0.0002,0.0014
+[H]C1([H])OC([H])([H])C2(O1)C([H])([H])OC2([H])[H],0.25416675,0.26970225,0.00041716,0.00606445,0.26858728,0.28393538,0.00035547,0.01484301,0.26858728,0.28393538,0.00035547,0.01484301,0.26068134,0.27650927,0.0001,0.0088
+[H]C([H])([H])C1([H])C([H])(C([H])([H])[H])C12C([H])([H])C([H])([H])C2([H])[H],0.2711032,0.27475787,0.00349938,0.00376045,0.28225874,0.28470438,0.00685288,0.00388716,0.28225874,0.28470438,0.00685288,0.00388716,0.27345173,0.27604991,0.0052,0.0047
+[H]C([H])([H])C1([H])C([H])(C([H])([H])[H])C12C([H])([H])OC2([H])[H],0.25151188,0.26510263,6.881e-05,0.02620161,0.26363072,0.27542025,0.00376412,0.02255991,0.26363072,0.27542025,0.00376412,0.02255991,0.25743637,0.27044564,0.0002,0.025
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+[H]N=C1OC([H])([H])C12N([H])C2([H])C([H])([H])[H],0.24960256,0.25988508,0.00858212,0.19011878,0.23951252,0.24698759,0.01419344,0.10203565,0.23951252,0.24698759,0.01419344,0.10203565,0.2426117,0.25745842,0.0057,0.1695
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+[H]C([H])([H])N(C([H])([H])[H])C12C([H])([H])OC1([H])C2([H])[H],0.22799632,0.2453594,0.01207119,0.01110379,0.23842471,0.25367744,0.00861049,0.01120032,0.23842471,0.25367744,0.00861049,0.01120032,0.23479879,0.25258914,0.0083,0.0102
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+[H]OC1([H])C([H])([H])C12C([H])([H])C([H])=C([H])C2([H])[H],0.26866165,0.27063777,0.00621368,0.15922821,0.25354883,0.26582051,0.12868081,0.00567579,0.25354883,0.26582051,0.12868081,0.00567579,0.2562457,0.26714922,0.2027,0.003
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+[H]C([H])([H])C1([H])OC12C([H])([H])C([H])([H])C([H])([H])C2([H])[H],0.27524444,0.28685348,0.0138174,0.00566451,0.28373655,0.29481722,0.00236514,0.01123801,0.28373655,0.29481722,0.00236514,0.01123801,0.29346541,0.29486189,0.0011,0.0151
+[H]C([H])([H])C1([H])OC12C([H])([H])OC([H])([H])C2([H])[H],0.26571785,0.28549293,0.01415947,0.01046033,0.28212903,0.2827817,0.00403779,0.02114568,0.28212903,0.2827817,0.00403779,0.02114568,0.27697599,0.29117593,0.0166,0.0074
+[H]C([H])([H])N1C([H])([H])C12C([H])([H])OC([H])([H])C2([H])[H],0.25611525,0.26814353,0.00916758,0.01080766,0.26648155,0.27436661,0.00519254,0.03608769,0.26648155,0.27436661,0.00519254,0.03608769,0.26336037,0.27306586,0.0054,0.0215
+[H]OC1([H])C([H])([H])C12C([H])([H])C([H])([H])C([H])([H])C2([H])[H],0.26704981,0.28397234,0.00685397,0.0212504,0.281736,0.29279601,0.00338265,0.0196863,0.281736,0.29279601,0.00338265,0.0196863,0.26571232,0.28154026,0.0033,0.0198
+[H]OC1([H])C([H])([H])C12OC([H])([H])C([H])([H])C2([H])[H],0.26196835,0.2639573,0.02452356,0.01077779,0.26899665,0.27576543,0.01553059,0.00998008,0.26899665,0.27576543,0.01553059,0.00998008,0.26571232,0.26972167,0.0204,0.0019
+[H]OC1([H])C([H])([H])C12C([H])([H])OC([H])([H])C2([H])[H],0.26969694,0.27065495,0.015748,0.0050749,0.28325464,0.28552363,0.02079155,0.00212091,0.28325464,0.28552363,0.02079155,0.00212091,0.26886174,0.27689882,0.0019,0.0178
+[H]OC1([H])C([H])([H])C12OC([H])([H])OC2([H])[H],0.26931587,0.2758976,0.02606836,0.00336808,0.27495209,0.28928786,0.01677844,0.00028675,0.27495209,0.28928786,0.01677844,0.00028675,0.2710814,0.27297031,0.0186,0.0025
+[H]C1=C([H])C2([H])C([H])([H])C1([H])C2(C([H])([H])[H])C([H])([H])[H],0.2285422,0.26547637,0.05024254,0.02421329,0.22122439,0.26001753,0.04505585,0.0332357,0.22122439,0.26001753,0.04505585,0.0332357,0.21682837,0.26324644,0.056,0.0085
+[H]C1=C([H])C2([H])OC1([H])C2(C([H])([H])[H])C([H])([H])[H],0.19116682,0.23217774,0.00458787,0.04552951,0.19465599,0.2254755,0.00522509,0.04195085,0.19465599,0.2254755,0.00522509,0.04195085,0.20505021,0.22483972,0.0147,0.0479
+[H]OC1(C([H])([H])[H])C2([H])C([H])=C([H])C1([H])C2([H])[H],0.22604472,0.23137095,0.03408814,0.05359954,0.21633112,0.22365007,0.02726635,0.04813567,0.21633112,0.22365007,0.02726635,0.04813567,0.21998881,0.23006915,0.0613,0.0301
+[H]OC1(C([H])([H])[H])C2([H])C([H])=C([H])C1([H])N2[H],0.19714035,0.24580521,0.01440922,0.04860384,0.19039165,0.23144544,0.01236629,0.0383352,0.19039165,0.23144544,0.01236629,0.0383352,0.19806784,0.24331728,0.0256,0.0382
+[H]OC1(C([H])([H])[H])C2([H])OC1([H])C([H])=C2[H],0.20195583,0.23698183,0.00479577,0.05496721,0.20380801,0.22790724,0.00522177,0.04967515,0.20380801,0.22790724,0.00522177,0.04967515,0.2137745,0.22790462,0.0184,0.0539
+[H]C([H])([H])C1(C([H])([H])[H])C2([H])C([H])([H])C([H])([H])C1([H])C2([H])[H],0.30223459,0.32368361,0.05163229,0.00442931,0.31041713,0.32848465,0.03768609,0.00148382,0.31041713,0.32848465,0.03768609,0.00148382,0.30448286,0.3228612,0.0503,0.0052
+[H]C([H])([H])C1(C([H])([H])[H])C2([H])OC([H])([H])C1([H])C2([H])[H],0.26281362,0.27587232,0.00998571,0.0042971,0.27533331,0.2936701,0.00853785,0.0011115,0.27533331,0.2936701,0.00853785,0.0011115,0.27687677,0.28748262,0.0126,0.001
+[H]OC1(C([H])([H])[H])C2([H])C([H])([H])C([H])([H])C1([H])C2([H])[H],0.25929548,0.30486038,0.01620018,0.03238587,0.27407884,0.3142604,0.01133887,0.01727608,0.27407884,0.3142604,0.01133887,0.01727608,0.26255188,0.30747426,0.0122,0.0326
+[H]OC1(C([H])([H])[H])C2([H])OC([H])([H])C1([H])C2([H])[H],0.2624596,0.28087819,0.01126473,0.00549949,0.27354686,0.29521582,0.00821425,0.00565595,0.27354686,0.29521582,0.00821425,0.00565595,0.26913736,0.29119063,0.01,0.0116
+[H]C1=C([H])C2([H])C([H])(C1([H])[H])C2(C([H])([H])[H])C([H])([H])[H],0.23657967,0.2594273,0.14632745,0.01105516,0.22856223,0.24982498,0.15028151,0.00898065,0.22856223,0.24982498,0.15028151,0.00898065,0.22761797,0.25674181,0.1473,0.007
+[H]C1=NC2([H])C([H])(O1)C2(C([H])([H])[H])C([H])([H])[H],0.22751742,0.24279392,0.02180995,0.04693005,0.2226757,0.23486836,0.01116432,0.05424257,0.2226757,0.23486836,0.01116432,0.05424257,0.22631337,0.23609972,0.0118,0.059
+[H]OC1(C([H])([H])[H])C2([H])C([H])=C([H])C([H])([H])C21[H],0.22881548,0.24742568,0.1299956,0.00631537,0.21939214,0.25119851,0.1266492,0.0129834,0.21939214,0.25119851,0.1266492,0.0129834,0.22239222,0.24484606,0.132,0.0022
+[H]OC1(C([H])([H])[H])C2([H])N=C([H])OC21[H],0.22402702,0.24382049,0.01988215,0.04042403,0.21763636,0.23496486,0.01185705,0.04267246,0.21763636,0.23496486,0.01185705,0.04267246,0.22337342,0.23699272,0.012,0.0503
+[H]C([H])([H])C1(C([H])([H])[H])C2([H])C([H])([H])C([H])([H])C([H])([H])C21[H],0.27507933,0.27849263,0.01502735,0.01736081,0.28335635,0.28646689,0.01186905,0.0092286,0.28335635,0.28646689,0.01186905,0.0092286,0.27709726,0.28002986,0.0175,0.0082
+[H]C([H])([H])C1(C([H])([H])[H])C2([H])OC([H])([H])C([H])([H])C21[H],0.2546051,0.28136677,0.01114989,0.02265471,0.26723351,0.28724097,0.00820865,0.0198214,0.26723351,0.28724097,0.00820865,0.0198214,0.26419825,0.28634707,0.0119,0.0242
+[H]C([H])([H])C1(C([H])([H])[H])C2([H])C([H])([H])OC([H])([H])C21[H],0.26697442,0.28812156,0.02005514,0.01947332,0.27822926,0.29568573,0.01399289,0.01987641,0.27822926,0.29568573,0.01399289,0.01987641,0.27431534,0.28761492,0.0152,0.0212
+[H]C1([H])OC2([H])C([H])(O1)C2(C([H])([H])[H])C([H])([H])[H],0.27237818,0.27640883,0.01753068,0.0330566,0.28428451,0.28873956,0.03080507,0.02270299,0.28428451,0.28873956,0.03080507,0.02270299,0.277575,0.28207312,0.0242,0.0274
+[H]OC1(C([H])([H])[H])C2([H])C([H])([H])C([H])([H])C([H])([H])C21[H],0.25481447,0.27981492,0.00612883,0.02467105,0.26693142,0.28248246,0.00326657,0.00043013,0.26693142,0.28248246,0.00326657,0.00043013,0.25529021,0.28184528,0.0044,0.0342
+[H]OC1(C([H])([H])[H])C2([H])OC([H])([H])C([H])([H])C21[H],0.24666597,0.26043915,0.00485877,0.01487496,0.25696694,0.26885821,0.00297143,0.01872129,0.25696694,0.26885821,0.00297143,0.01872129,0.2493111,0.26752039,0.0044,0.0137
+[H]OC1(C([H])([H])[H])C2([H])C([H])([H])OC([H])([H])C21[H],0.25990118,0.27201125,0.00361746,0.02146702,0.27323545,0.28344283,0.0019493,0.01094097,0.27323545,0.28344283,0.0019493,0.01094097,0.25945759,0.27840186,0.0036,0.0146
+[H]C([H])([H])C12C([H])([H])C3([H])C1([H])C([H])([H])C32C([H])([H])[H],0.29853775,0.31025818,0.00852533,4.63e-06,0.31275465,0.32256678,0.01027148,7.041e-05,0.31275465,0.32256678,0.01027148,7.041e-05,0.30144369,0.31418101,0.0103,0.0
+[H]OC12C([H])([H])C3([H])C1([H])C([H])([H])C32C([H])([H])[H],0.26177483,0.29592388,0.00465524,0.00841261,0.28087198,0.31216777,0.00210785,0.00968295,0.28087198,0.31216777,0.00210785,0.00968295,0.26226524,0.2967655,0.0033,0.0082
+[H]C([H])([H])C12OC3([H])C1([H])C([H])([H])C32C([H])([H])[H],0.24852937,0.26122972,0.00284715,0.00162817,0.26859651,0.28083013,0.0037642,0.00053907,0.26859651,0.28083013,0.0037642,0.00053907,0.26803855,0.27637698,0.002,0.0025
+[H]C([H])([H])C12N3C([H])([H])C1(C([H])([H])[H])C3([H])C2([H])[H],0.24607524,0.26416952,0.01240194,0.01912487,0.26658584,0.28628067,0.00294376,0.0081243,0.26658584,0.28628067,0.00294376,0.0081243,0.26575275,0.27356198,0.0067,0.0191
+[H]N1C2([H])C3([H])N([H])C2(C([H])([H])[H])C13C([H])([H])[H],0.23599756,0.24077978,0.00894234,0.01741524,0.24855563,0.25390291,0.00358209,0.00680379,0.24855563,0.25390291,0.00358209,0.00680379,0.24126667,0.24454104,0.0076,0.0146
+[H]N1C2([H])C3([H])OC2(C([H])([H])[H])C13C([H])([H])[H],0.23865098,0.24195769,0.00816162,0.00244702,0.24892782,0.25940323,0.00225321,0.00413273,0.24892782,0.25940323,0.00225321,0.00413273,0.24201636,0.2600125,0.0075,0.0017
+[H]OC12C([H])([H])C3([H])C1([H])OC32C([H])([H])[H],0.24196632,0.25852112,0.00155473,0.00595808,0.26008377,0.27633151,0.0014556,0.00935078,0.26008377,0.27633151,0.0014556,0.00935078,0.25358504,0.27048606,0.0018,0.0013
+[H]C([H])([H])C12OC3([H])C1([H])OC32C([H])([H])[H],0.23929489,0.2395694,0.00085626,0.00040498,0.25627017,0.25659186,0.00450698,0.00520768,0.25627017,0.25659186,0.00450698,0.00520768,0.25370632,0.25397459,0.001,0.0009
+[H]C([H])([H])C12C([H])([H])C3([H])OC1([H])C3([H])C2([H])[H],0.25419823,0.26784046,0.00214862,0.00575899,0.27737023,0.28794358,0.00418746,0.00315525,0.27737023,0.28794358,0.00418746,0.00315525,0.26941665,0.28256189,0.0011,0.0066
+[H]C([H])([H])C12C([H])([H])C3([H])C([H])([H])C1([H])C3([H])C2([H])[H],0.29664672,0.31015462,0.00488712,0.02595393,0.3112485,0.32799439,0.00234396,0.01762808,0.3112485,0.32799439,0.00234396,0.01762808,0.30139224,0.31538639,0.0025,0.0252
+[H]C([H])([H])C12OC3([H])C([H])([H])C1([H])C3([H])C2([H])[H],0.26520565,0.27437561,0.01668078,0.00682907,0.28322088,0.30223095,0.00370385,0.00296059,0.28322088,0.30223095,0.00370385,0.00296059,0.28214662,0.29331842,0.0091,0.0026
+[H]C([H])([H])C12OC3([H])C([H])(C([H])([H])C31[H])C2([H])[H],0.26436485,0.26817806,0.00577803,0.02442059,0.28772791,0.28918551,0.0030883,0.02503784,0.28772791,0.28918551,0.0030883,0.02503784,0.28042308,0.2871335,0.0006,0.0267
+[H]N1C2([H])C([H])([H])C3(C([H])([H])[H])OC2([H])C13[H],0.24264291,0.26238095,0.00543271,0.00692466,0.26051249,0.2783643,0.003591,0.0104556,0.26051249,0.2783643,0.003591,0.0104556,0.24756183,0.27468651,0.0048,0.0058
+[H]N1C2([H])C3([H])OC2([H])C1(C([H])([H])[H])C3([H])[H],0.24150657,0.25838428,0.00698561,0.00521432,0.25946272,0.27817712,0.00768948,0.00540936,0.25946272,0.27817712,0.00768948,0.00540936,0.24889951,0.26966655,0.0073,0.0029
+[H]C([H])([H])C12OC3([H])C([H])(OC31[H])C2([H])[H],0.2491014,0.26577523,0.00230324,0.0011305,0.26900238,0.28466074,0.00953154,0.000811,0.26900238,0.28466074,0.00953154,0.000811,0.26323542,0.27780653,0.0023,0.0004
+[H]C([H])([H])C12C([H])([H])N3C([H])(C([H])([H])C31[H])C2([H])[H],0.24559246,0.25271606,0.00101218,0.01009715,0.2641312,0.27578056,0.00123188,0.00248376,0.2641312,0.27578056,0.00123188,0.00248376,0.26193082,0.2644408,0.0053,0.0056
+[H]OC12C([H])([H])C3([H])OC1([H])C3([H])C2([H])[H],0.25261362,0.26216416,0.00063729,0.00899775,0.27076441,0.27923112,0.00020752,0.00345576,0.27076441,0.27923112,0.00020752,0.00345576,0.26229464,0.26857877,0.0047,0.0008
+[H]OC12C([H])([H])C3([H])C([H])([H])C1([H])C3([H])C2([H])[H],0.25637691,0.29496474,0.00757335,0.00255262,0.27470317,0.30301634,0.00307485,0.00072329,0.27470317,0.30301634,0.00307485,0.00072329,0.25809051,0.3007969,0.005,0.0016
+[H]OC12C([H])([H])N3C([H])([H])C1([H])C3([H])C2([H])[H],0.22991385,0.2516667,0.00422074,0.00746658,0.24543786,0.26704034,0.0015015,0.00201023,0.24543786,0.26704034,0.0015015,0.00201023,0.23983712,0.2625923,0.0042,0.005
+[H]OC12C([H])([H])N3C([H])(C([H])([H])C31[H])C2([H])[H],0.23641468,0.25412213,0.00602022,0.00869483,0.2550929,0.27255818,0.00368864,0.00247059,0.2550929,0.27255818,0.00368864,0.00247059,0.24651447,0.26338976,0.0038,0.0064
+[H]OC12C([H])([H])C3([H])C([H])([H])C1([H])C32C([H])([H])[H],0.25143963,0.25944889,0.01617964,0.00980553,0.26853433,0.27675142,0.01053359,0.01651037,0.26853433,0.27675142,0.01053359,0.01651037,0.25304483,0.26053067,0.0073,0.0146
+[H]OC12C([H])([H])N3C([H])([H])C1([H])C32C([H])([H])[H],0.23253671,0.24387531,0.00588441,0.00421258,0.25073535,0.26024569,0.0045193,0.00046508,0.25073535,0.26024569,0.0045193,0.00046508,0.2410719,0.25285373,0.0037,0.0038
+[H]OC12C([H])([H])C3([H])OC1([H])C32C([H])([H])[H],0.22974257,0.24371777,0.00350516,0.00130242,0.24557201,0.26157531,0.00187838,0.0025019,0.24557201,0.26157531,0.00187838,0.0025019,0.23779386,0.25129556,0.0028,0.0005
+[H]OC12C3([H])C([H])([H])C1([H])C2(C([H])([H])[H])C3([H])[H],0.23934231,0.25211527,0.00123455,0.00556979,0.25721762,0.26976659,0.00264962,0.00915496,0.25721762,0.26976659,0.00264962,0.00915496,0.239929,0.25469487,0.001,0.0064
+[H]C([H])([H])C12N3C([H])([H])C([H])(C1([H])[H])C32C([H])([H])[H],0.25119388,0.2643057,0.01076564,0.00216378,0.26889893,0.28479018,0.00888571,0.00247046,0.26889893,0.28479018,0.00888571,0.00247046,0.26215131,0.27591393,0.0078,0.0019
+[H]C([H])([H])C12C([H])([H])C3([H])OC1([H])C32C([H])([H])[H],0.23898125,0.25063999,0.00292294,0.00080468,0.25618227,0.27062605,0.00139563,0.00171721,0.25618227,0.27062605,0.00139563,0.00171721,0.25123309,0.26427542,0.0021,0.001
+[H]C([H])([H])C12OC3([H])C([H])([H])C1([H])C32C([H])([H])[H],0.24715152,0.25257783,0.00743754,0.00180353,0.2655976,0.26783121,0.00594614,0.00061263,0.2655976,0.26783121,0.00594614,0.00061263,0.25914522,0.26458044,0.0065,0.0011
+[H]OC12C3([H])OC1(C([H])([H])[H])C2([H])C3([H])[H],0.24256377,0.25116816,0.02699622,0.00170033,0.26126897,0.2684842,0.02448125,0.00091417,0.26126897,0.2684842,0.02448125,0.00091417,0.25142418,0.25272879,0.0038,0.0124
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+[H]OC12C([H])([H])C3([H])N([H])C1([H])C32O[H],0.21790129,0.23265924,0.00042661,0.00899518,0.23345082,0.24295582,0.00074912,0.0021149,0.23345082,0.24295582,0.00074912,0.0021149,0.22141836,0.23626509,0.0005,0.0055
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+[H]OC([H])([H])C([H])([H])C([H])([H])C([H])([H])OC([H])=O,0.21907402,0.26914758,0.00116423,0.00047903,0.21360228,0.27901045,0.00137373,0.00070234,0.21360228,0.27901045,0.00137373,0.00070234,0.2112829,0.26574907,0.0012,0.0001
+[H]OC([H])([H])C([H])([H])C([H])([H])OC([H])([H])C([H])=O,0.1621613,0.26834081,4.503e-05,0.00078202,0.15730368,0.21672141,1.147e-05,0.00694426,0.15730368,0.21672141,1.147e-05,0.00694426,0.15696372,0.23932631,0.0001,0.0072
+[H]OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])C([H])=O,0.16129441,0.27475344,0.00011067,0.0005053,0.15581858,0.2269294,6.036e-05,0.00027679,0.15581858,0.2269294,6.036e-05,0.00027679,0.15596046,0.26334199,0.0001,0.0002
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+[H]OC([H])([H])C1([H])C([H])([H])C([H])([H])C1([H])C([H])([H])C([H])([H])[H],0.26376055,0.3066535,0.00048227,0.00396474,0.27660549,0.30171914,0.00083945,0.00381019,0.27660549,0.30171914,0.00083945,0.00381019,0.26146778,0.3034502,0.0001,0.0039
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+[H]OC([H])([H])C1([H])C([H])([H])OC1([H])C([H])([H])C([H])([H])[H],0.26575098,0.26718586,0.01524101,0.00031575,0.27681897,0.27942099,0.00585614,0.00432409,0.27681897,0.27942099,0.00585614,0.00432409,0.26447754,0.27406544,0.0002,0.0075
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+[H]C([H])([H])OC1([H])C([H])([H])C([H])([H])C1([H])OC([H])([H])[H],0.26131367,0.27132194,0.00895549,0.04506928,0.2680743,0.28200219,0.00707523,0.04778382,0.2680743,0.28200219,0.00707523,0.04778382,0.26768209,0.27852314,0.0102,0.0427
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+[H]C(=O)C1([H])N([H])C([H])([H])C([H])([H])OC1([H])[H],0.16128732,0.19348806,0.0025748,0.02406995,0.15081713,0.16642892,0.01178085,0.00811363,0.15081713,0.16642892,0.01178085,0.00811363,0.1567616,0.18355921,0.0019,0.0179
+[H]C(=O)C1([H])C([H])([H])OC([H])([H])OC1([H])[H],0.15600048,0.24397168,-2.4e-07,0.07717326,0.15035526,0.21869189,1.2e-07,0.05371836,0.15035526,0.21869189,1.2e-07,0.05371836,0.15137047,0.24437934,0.0,0.0655
+[H]C(=O)C1([H])OC([H])([H])C([H])([H])C([H])([H])O1,0.16059266,0.25851753,5.89e-06,0.00279447,0.15298777,0.21591428,1.29e-06,0.00173829,0.15298777,0.21591428,1.29e-06,0.00173829,0.15433247,0.23997309,0.0,0.0025
+[H]C(=O)N1C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.21476588,0.24584896,0.00090876,0.29515393,0.21223644,0.2565975,0.00097925,0.24290628,0.21223644,0.2565975,0.00097925,0.24290628,0.21071328,0.25139479,0.0009,0.2508
+[H]C(=O)N1C([H])([H])C([H])([H])OC([H])([H])C1([H])[H],0.21484986,0.24476763,0.00086769,0.27651926,0.21224002,0.25038537,0.00094576,0.19814727,0.21224002,0.25038537,0.00094576,0.19814727,0.21061038,0.24969697,0.0009,0.2319
+[H]C1=C([H])C([H])([H])C([H])([H])OC1=NC([H])([H])[H],0.1903484,0.21955041,0.00255486,0.28740752,0.17415736,0.20900695,0.00172173,0.34790734,0.17415736,0.20900695,0.00172173,0.34790734,0.18828517,0.21553112,0.0019,0.5233
+[H]C([H])([H])N=C1OC([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.22193716,0.25869323,0.00702828,0.18706803,0.21083519,0.25829462,0.00511479,0.20664111,0.21083519,0.25829462,0.00511479,0.20664111,0.21517465,0.25919667,0.0042,0.2439
+[H]C([H])([H])N=C1OC([H])([H])OC([H])([H])C1([H])[H],0.22229811,0.26526722,0.00730278,0.23362873,0.21050251,0.2602444,0.00561707,0.23555335,0.21050251,0.2602444,0.00561707,0.23555335,0.21482186,0.26250043,0.0046,0.2846
+[H]N1C([H])([H])C(=NC([H])([H])[H])OC([H])([H])C1([H])[H],0.21299796,0.23120952,0.00225809,0.01450344,0.20171671,0.22410935,0.00341389,0.00383175,0.20171671,0.22410935,0.00341389,0.00383175,0.20897871,0.22916879,0.0022,0.0074
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+[H]C1=C(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])OC1([H])[H],0.2465594,0.2655223,0.02120834,0.17532126,0.23628751,0.25692178,0.03012908,0.2693926,0.23628751,0.25692178,0.03012908,0.2693926,0.24858346,0.25499989,0.2049,0.0596
+[H]C([H])([H])C([H])([H])C1=NC([H])([H])C([H])([H])C([H])([H])O1,0.22857761,0.26126364,0.00566378,0.06210162,0.22052303,0.26558615,0.00512504,0.09833102,0.22052303,0.26558615,0.00512504,0.09833102,0.22332565,0.26108558,0.0045,0.079
+[H]OC([H])([H])C1=C([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.25796279,0.26439519,0.02577935,0.06902414,0.25491918,0.26006441,0.18658105,0.12030964,0.25491918,0.26006441,0.18658105,0.12030964,0.24762063,0.25389006,0.082,0.1639
+[H]OC([H])([H])C1=C([H])C([H])([H])OC([H])([H])C1([H])[H],0.25161535,0.26341552,0.02179384,0.00296299,0.24037507,0.25944706,0.03429641,0.25881458,0.24037507,0.25944706,0.03429641,0.25881458,0.25293458,0.2559664,0.1413,0.049
+[H]OC([H])([H])C1=NC([H])([H])C([H])([H])C([H])([H])O1,0.23924511,0.26595451,0.00622297,0.07361121,0.23180188,0.24264461,0.00574701,0.04167743,0.23180188,0.24264461,0.00574701,0.04167743,0.23429532,0.26544773,0.0051,0.0896
+[H]C1=C([H])C([H])([H])C([H])(C([H])([H])C([H])([H])[H])OC1([H])[H],0.24441647,0.27291542,0.00992092,0.02375253,0.23475338,0.26845029,0.01189964,0.22675891,0.23475338,0.26845029,0.01189964,0.22675891,0.2493405,0.26212191,0.0191,0.2041
+[H]C1=C([H])C([H])([H])C([H])(C([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H],0.27087711,0.28445501,0.10579549,0.17468878,0.26493907,0.27765846,0.19530626,0.09089799,0.26493907,0.27765846,0.19530626,0.09089799,0.25707256,0.26890584,0.1735,0.1025
+[H]C1=NC([H])([H])C([H])([H])C([H])(C([H])([H])C([H])([H])[H])O1,0.22776183,0.25964791,0.00901616,0.105206,0.21886123,0.26383543,0.00801507,0.10533368,0.21886123,0.26383543,0.00801507,0.10533368,0.22019828,0.25912684,0.0069,0.1061
+[H]C1=NC([H])([H])C([H])(C([H])([H])C([H])([H])[H])C([H])([H])O1,0.22730398,0.26494977,0.00657028,0.09970857,0.21765874,0.26635208,0.00648327,0.09661868,0.21765874,0.26635208,0.00648327,0.09661868,0.2193604,0.26238651,0.0057,0.1001
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+[H]C1=NC([H])([H])C([H])([H])C([H])(OC([H])([H])[H])O1,0.23044002,0.26315779,0.0062522,0.11983737,0.22107763,0.26560628,0.00634466,0.11620426,0.22107763,0.26560628,0.00634466,0.11620426,0.22220847,0.26126933,0.0053,0.1182
+[H]OC([H])([H])C1([H])OC([H])([H])C([H])=C([H])C1([H])[H],0.25159902,0.2783333,0.01107943,0.12556146,0.24115029,0.25678149,0.01355216,0.03409785,0.24115029,0.25678149,0.01355216,0.03409785,0.25540781,0.26338242,0.0383,0.1974
+[H]OC([H])([H])C1([H])C([H])([H])C([H])=C([H])C([H])([H])C1([H])[H],0.26534246,0.27058,0.00048447,0.11709755,0.26389145,0.27795666,0.19553379,0.0288101,0.26389145,0.27795666,0.19553379,0.0288101,0.25638534,0.26290835,0.1751,0.0004
+[H]OC([H])([H])C1([H])C([H])([H])N=C([H])OC1([H])[H],0.22903326,0.26500842,0.00697421,0.10476927,0.21918605,0.26623712,0.0067959,0.09853444,0.21918605,0.26623712,0.0067959,0.09853444,0.22092959,0.26246736,0.0059,0.1026
+[H]C1=C([H])C([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H],0.26541652,0.28482627,0.20651432,0.11355573,0.2582156,0.27466287,0.26314885,0.00301091,0.2582156,0.27466287,0.26314885,0.00301091,0.25208935,0.27159589,0.249,0.0933
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+[H]C(=O)C([H])([H])C1([H])N(C([H])([H])C([H])([H])[H])C1([H])[H],0.16169403,0.22774772,0.00015329,0.00038215,0.15611849,0.18681171,0.00016034,9.307e-05,0.15611849,0.18681171,0.00016034,9.307e-05,0.15654478,0.2180411,0.0001,0.0001
+[H]C(=O)C([H])([H])C1([H])C([H])([H])C1([H])OC([H])([H])[H],0.1621272,0.27371076,0.0005347,0.00195659,0.15650916,0.22564915,0.00057072,0.00034645,0.15650916,0.22564915,0.00057072,0.00034645,0.15696739,0.26092021,0.0004,0.0028
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+[H]N=C([H])OC1([H])C([H])([H])C1([H])OC([H])([H])[H],0.23629635,0.26599597,0.00187833,0.08735487,0.2280496,0.24938865,0.00133537,0.01821635,0.2280496,0.24938865,0.00133537,0.01821635,0.2285514,0.26456574,0.0013,0.1072
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+[H]OC([H])([H])C1([H])C([H])([H])C1([H])C([H])([H])C([H])=O,0.16240494,0.26591159,0.00023421,0.00216826,0.1569912,0.23610749,0.00032464,0.00463502,0.1569912,0.23610749,0.00032464,0.00463502,0.15716216,0.26298185,0.0001,0.0024
+[H]OC([H])([H])C1([H])C([H])([H])C1([H])N([H])C([H])=O,0.21137992,0.25860551,0.00145962,0.11721994,0.20668325,0.25519295,0.00138377,0.06341868,0.20668325,0.25519295,0.00138377,0.06341868,0.20614902,0.25948699,0.0013,0.0325
+[H]N=C([H])OC1([H])C([H])([H])C1([H])C([H])([H])O[H],0.23615693,0.26637865,0.00227464,0.19098199,0.22826692,0.26240615,0.00177075,0.11596753,0.22826692,0.26240615,0.00177075,0.11596753,0.22844483,0.26357351,0.0015,0.0184
+[H]OC([H])([H])C1([H])C([H])([H])C1([H])OC([H])=O,0.21474317,0.27655262,0.001477,0.15244354,0.2084951,0.24671401,0.00172079,0.00282654,0.2084951,0.24671401,0.00172079,0.00282654,0.20720372,0.27158486,0.0015,0.0839
+[H]OC([H])([H])C1([H])N(C([H])([H])C([H])=O)C1([H])[H],0.16056478,0.22686812,4.405e-05,0.00109192,0.15588226,0.19087247,1.597e-05,0.0027005,0.15588226,0.19087247,1.597e-05,0.0027005,0.15569219,0.2123082,0.0001,0.0018
+[H]OC([H])([H])C1([H])N([H])C1([H])C([H])([H])C([H])=O,0.16029375,0.25886915,0.00064106,0.00697416,0.15433183,0.2203337,0.0007734,0.01333639,0.15433183,0.2203337,0.0007734,0.01333639,0.15503438,0.25389374,0.0005,0.028
+[H]OC([H])([H])C1([H])OC1([H])C([H])([H])C([H])=O,0.16028631,0.26482664,0.00046153,0.00230925,0.15448961,0.22710883,0.00044004,0.00104336,0.15448961,0.22710883,0.00044004,0.00104336,0.15493148,0.26008233,0.0003,0.0015
+[H]C([H])([H])C([H])([H])C([H])([H])C1([H])C([H])([H])C1([H])C#N,0.28517474,0.30318517,0.00220033,0.06784905,0.26247958,0.28038181,0.00093877,0.03782542,0.26247958,0.28038181,0.00093877,0.03782542,0.25993533,0.27756398,0.0008,0.0389
+[H]C#CC1([H])N([H])C1([H])C([H])([H])C([H])([H])C([H])([H])[H],0.2459163,0.26374094,0.00411702,0.01093073,0.23170147,0.2464867,0.00381408,0.02417895,0.23170147,0.2464867,0.00381408,0.02417895,0.22816186,0.24134017,0.0032,0.0122
+[H]N1C([H])(C#N)C1([H])C([H])([H])C([H])([H])C([H])([H])[H],0.25694406,0.28182399,0.00738849,0.08202907,0.24888204,0.26350026,0.0115445,0.04196902,0.24888204,0.26350026,0.0115445,0.04196902,0.25100892,0.27147094,0.0095,0.0512
+[H]C([H])([H])C([H])([H])C([H])([H])C1([H])OC1([H])C#N,0.26463396,0.28580902,0.01831613,0.01474129,0.25107292,0.26306699,0.01334276,0.01118714,0.25107292,0.26306699,0.01334276,0.01118714,0.25706521,0.26653183,0.0213,0.0048
+[H]C#CC1([H])N(C([H])([H])C([H])([H])C([H])([H])[H])C1([H])[H],0.23804907,0.24931567,0.02741444,0.08704306,0.2203843,0.23492914,0.01893552,0.05446968,0.2203843,0.23492914,0.01893552,0.05446968,0.22110232,0.23596007,0.0128,0.0352
+[H]C([H])([H])C([H])([H])C([H])([H])N1C([H])([H])C1([H])C#N,0.25043058,0.25923021,0.0500285,0.04774217,0.23132268,0.24623596,0.02948645,0.04050035,0.23132268,0.24623596,0.02948645,0.04050035,0.24013112,0.25506237,0.0329,0.0433
+[H]C#CC1([H])C([H])([H])C1([H])OC([H])([H])C([H])([H])[H],0.24596694,0.2633247,0.00794182,0.08661359,0.22756193,0.24398396,0.00288751,0.04677285,0.22756193,0.24398396,0.00288751,0.04677285,0.22443548,0.23927853,0.0019,0.0332
+[H]C([H])([H])C([H])([H])OC1([H])C([H])([H])C1([H])C#N,0.26521184,0.28315664,0.02707799,0.11070491,0.24917072,0.26587711,0.00700904,0.09886029,0.24917072,0.26587711,0.00700904,0.09886029,0.25156383,0.26947913,0.006,0.0903
+[H]C#CC1([H])C([H])([H])C1([H])C([H])([H])OC([H])([H])[H],0.25388035,0.26988891,0.00063275,0.03224085,0.23426799,0.24877781,0.00066827,0.01778231,0.23426799,0.24877781,0.00066827,0.01778231,0.22848158,0.24254555,0.0004,0.0174
+[H]C([H])([H])OC([H])([H])C1([H])C([H])([H])C1([H])C#N,0.27832853,0.28589986,0.03887882,0.00307012,0.26162943,0.27007626,0.00084215,0.00196505,0.26162943,0.27007626,0.00084215,0.00196505,0.25979936,0.27886491,0.0009,0.0362
+[H]C#CC1([H])N([H])C1([H])C([H])([H])OC([H])([H])[H],0.2494007,0.26609622,0.00348011,0.0099735,0.23266859,0.24690248,0.00359284,0.01587259,0.23266859,0.24690248,0.00359284,0.01587259,0.22911734,0.24192081,0.003,0.009
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+[H]C#CC1([H])OC1([H])C([H])([H])OC([H])([H])[H],0.25238625,0.264208,0.01888455,0.01619977,0.23086712,0.24651384,0.010078,0.00247342,0.23086712,0.24651384,0.010078,0.00247342,0.22635379,0.24136589,0.0078,0.0009
+[H]C([H])([H])OC([H])([H])C1([H])OC1([H])C#N,0.26449497,0.27977732,0.01557381,0.02831621,0.24351977,0.25273456,0.00435061,0.00485952,0.24351977,0.25273456,0.00435061,0.00485952,0.25688146,0.26619741,0.017,0.0034
+[H]C#CC1([H])C([H])([H])C1([H])C([H])([H])C([H])([H])O[H],0.25290576,0.26938982,0.00096124,0.03564504,0.23344205,0.24857651,0.00081862,0.02130324,0.23344205,0.24857651,0.00081862,0.02130324,0.22796342,0.24226625,0.0005,0.0192
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+[H]C#CC1([H])N([H])C1([H])C([H])([H])C([H])([H])O[H],0.24700909,0.26441366,0.00357746,0.01359487,0.23177464,0.24604744,0.00347783,0.02944917,0.23177464,0.24604744,0.00347783,0.02944917,0.22867268,0.24145042,0.0026,0.0131
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+[H]C#CC1([H])OC1([H])C([H])([H])C([H])([H])O[H],0.252672,0.26472036,0.01886824,0.03031331,0.23171369,0.24654978,0.01058617,0.00215289,0.23171369,0.24654978,0.01058617,0.00215289,0.22658532,0.24088815,0.0079,0.0008
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+[H]C#CC1([H])N(C([H])([H])C([H])([H])O[H])C1([H])[H],0.24088773,0.2548911,0.03070527,0.0829153,0.22343818,0.23916148,0.01994752,0.04547787,0.22343818,0.23916148,0.01994752,0.04547787,0.22271561,0.23811358,0.0135,0.0253
+[H]OC([H])([H])C([H])([H])N1C([H])([H])C1([H])C#N,0.25428293,0.26510025,0.04913717,0.05518022,0.2355165,0.25128363,0.03031869,0.03277566,0.2355165,0.25128363,0.03031869,0.03277566,0.2435194,0.25975158,0.0331,0.045
+[H]C(=O)N1C([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])[H],0.1947535,0.24694988,0.00708144,0.20555477,0.19053447,0.25458635,0.00430179,0.17474712,0.19053447,0.25458635,0.00430179,0.17474712,0.19071062,0.25183945,0.0045,0.1769
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+[H]C(=O)C1([H])C([H])([H])C1([H])C([H])([H])OC([H])([H])[H],0.16532222,0.27235461,8.678e-05,0.02969405,0.15924368,0.22652505,4.968e-05,0.00517589,0.15924368,0.22652505,4.968e-05,0.00517589,0.16052105,0.26536688,0.0001,0.045
+[H]C(=O)N1C([H])([H])C1([H])C([H])([H])OC([H])([H])[H],0.19486181,0.25196003,0.00647488,0.20295324,0.19055289,0.25512962,0.00418252,0.0043948,0.19055289,0.25512962,0.00418252,0.0043948,0.1905673,0.25674549,0.0043,0.1764
+[H]C(=O)C1([H])N([H])C1([H])C([H])([H])OC([H])([H])[H],0.16148425,0.23498881,0.00021118,0.07997664,0.15448823,0.20320936,0.00016433,0.04479782,0.15448823,0.20320936,0.00016433,0.04479782,0.15619198,0.2274526,0.0002,0.0615
+[H]C(=O)C1([H])OC1([H])C([H])([H])OC([H])([H])[H],0.1584306,0.23289287,0.00034006,0.0230257,0.15102632,0.20884976,0.00020769,0.01089344,0.15102632,0.20884976,0.00020769,0.01089344,0.15304257,0.23363751,0.0003,0.0207
+[H]OC([H])([H])C([H])([H])C1([H])C([H])([H])C1([H])C([H])=O,0.1647919,0.26839721,4.628e-05,0.00179369,0.15883319,0.24599504,1.613e-05,0.00418933,0.15883319,0.24599504,1.613e-05,0.00418933,0.16008006,0.26423132,0.0001,0.2026
+[H]OC([H])([H])C([H])([H])C1([H])N(C([H])=O)C1([H])[H],0.19490968,0.24797404,0.00681049,0.20799711,0.19062644,0.2552741,0.00420081,0.17548192,0.19062644,0.2552741,0.00420081,0.17548192,0.19075105,0.25267366,0.0043,0.1784
+[H]OC([H])([H])C([H])([H])C1([H])N([H])C1([H])C([H])=O,0.16089752,0.23907145,0.00025076,0.059064,0.15394169,0.21033237,0.00030045,0.03301225,0.15394169,0.21033237,0.00030045,0.03301225,0.15571424,0.23019777,0.0002,0.0505
+[H]OC([H])([H])C([H])([H])N1C([H])([H])C1([H])C([H])=O,0.15970326,0.21889312,0.00132658,0.11721581,0.15224657,0.20075235,0.00141504,0.05699153,0.15224657,0.20075235,0.00141504,0.05699153,0.15471098,0.21813665,0.0006,0.0913
+[H]OC([H])([H])C([H])([H])C1([H])C([H])([H])C1([H])C([H])([H])C([H])([H])[H],0.26585658,0.2977221,0.00065038,0.00703543,0.27858816,0.30217389,0.00090575,0.00797124,0.27858816,0.30217389,0.00090575,0.00797124,0.26267315,0.29314569,0.0002,0.0054
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+[H]C1=C(C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])C1([H])[H],0.26313588,0.26702414,0.02242862,0.35383255,0.25463288,0.26331549,0.33200826,0.02580021,0.25463288,0.26331549,0.33200826,0.02580021,0.25047238,0.25581205,0.3329,0.0179
+[H]C1=C(C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])OC1([H])[H],0.23359261,0.25932467,0.09322226,0.00601643,0.22252163,0.26203531,0.10120673,0.00582476,0.22252163,0.26203531,0.10120673,0.00582476,0.23590494,0.25799864,0.1834,0.0049
+[H]OC([H])([H])C1=C([H])C([H])([H])C([H])([H])C1([H])O[H],0.25797316,0.2635191,0.02638082,0.02437416,0.24550411,0.25460593,0.00989734,0.24646422,0.24550411,0.25460593,0.00989734,0.24646422,0.25171083,0.25900925,0.1854,0.0296
+[H]C1=C([H])C([H])(C([H])([H])C([H])([H])[H])C(=O)C1([H])[H],0.16003211,0.22983527,0.00014603,0.00164966,0.15744285,0.20938572,0.00017861,0.00036854,0.15744285,0.20938572,0.00017861,0.00036854,0.15752966,0.22288098,0.0001,0.0011
+[H]N=C1N([H])C([H])=NC1([H])C([H])([H])C([H])([H])[H],0.21169499,0.21351321,0.03440507,0.15810985,0.20328662,0.21539016,0.01039225,0.14948022,0.20328662,0.21539016,0.01039225,0.14948022,0.20963285,0.21417507,0.0113,0.154
+[H]C1=NC([H])(C([H])([H])C([H])([H])[H])C(=O)O1,0.20079308,0.23725473,0.00322853,0.00275439,0.19280784,0.22889263,0.00368731,0.00191767,0.19280784,0.22889263,0.00368731,0.00191767,0.197693,0.23080414,0.0028,0.0024
+[H]C1=C([H])C([H])([H])C(=O)N1C([H])([H])C([H])([H])[H],0.1925097,0.20172756,0.11987579,0.00169132,0.19432067,0.19733503,0.0917075,0.01011397,0.19432067,0.19733503,0.0917075,0.01011397,0.19315445,0.20188977,0.1018,0.0016
+[H]N=C1N(C([H])([H])C([H])([H])[H])C([H])=NC1([H])[H],0.19804224,0.20519595,0.16165334,0.00202091,0.19893897,0.20485918,0.00226751,0.13052415,0.19893897,0.20485918,0.00226751,0.13052415,0.20205882,0.20559043,0.1313,0.0048
+[H]C1=NC([H])([H])C(=O)N1C([H])([H])C([H])([H])[H],0.18780372,0.21000414,0.00315656,0.12592517,0.18314688,0.21589801,0.00357859,0.09646124,0.18314688,0.21589801,0.00357859,0.09646124,0.18836234,0.21340701,0.0029,0.1
+[H]C1=C([H])C([H])(OC([H])([H])[H])C(=O)C1([H])[H],0.15591026,0.22205878,5.056e-05,0.00941566,0.15187383,0.20382197,5.773e-05,0.00524264,0.15187383,0.20382197,5.773e-05,0.00524264,0.15294334,0.22160946,0.0,0.0135
+[H]C1=C([H])C([H])(OC([H])([H])[H])C(=O)N1[H],0.1869854,0.1894634,0.01284586,0.09683067,0.18078058,0.18837034,0.00455692,0.08663513,0.18078058,0.18837034,0.00455692,0.08663513,0.18629703,0.18853874,0.0306,0.0642
+[H]OC([H])([H])C1([H])C(=O)C([H])([H])C([H])=C1[H],0.16038023,0.23558048,3.995e-05,0.00053495,0.15765767,0.20584935,4.773e-05,0.00033302,0.15765767,0.20584935,4.773e-05,0.00033302,0.15774648,0.21973892,0.0,0.0007
+[H]OC([H])([H])C1([H])C(=O)N([H])C([H])=C1[H],0.19887432,0.20078793,0.08049794,0.04029539,0.19536036,0.1996116,0.00449482,0.09614566,0.19536036,0.1996116,0.00449482,0.09614566,0.19757172,0.19971421,0.0901,0.0128
+[H]N=C1N([H])C([H])=NC1([H])C([H])([H])O[H],0.21199997,0.21393194,0.16028331,0.03598763,0.20403815,0.21208157,0.01631983,0.13085304,0.20403815,0.21208157,0.01631983,0.13085304,0.21126085,0.21323429,0.0279,0.14
+[H]OC([H])([H])C1([H])N=C([H])OC1=O,0.20158757,0.23818505,0.0031811,0.00591708,0.19350154,0.22178301,0.00437882,0.03756955,0.19350154,0.22178301,0.00437882,0.03756955,0.19815604,0.23231821,0.0027,0.0035
+[H]OC([H])([H])C1([H])C([H])=C([H])C([H])([H])C1([H])C([H])([H])[H],0.26358004,0.26709326,0.00321889,0.18473042,0.25510237,0.2607516,0.18485849,0.00521785,0.25510237,0.2607516,0.18485849,0.00521785,0.2519644,0.26125463,0.2072,0.0001
+[H]OC([H])([H])C1([H])N=C([H])OC1([H])C([H])([H])[H],0.24748362,0.24831317,0.03293253,0.09517931,0.23906007,0.24329757,0.02359303,0.04935564,0.23906007,0.24329757,0.02359303,0.04935564,0.24071176,0.24753611,0.0051,0.1143
+[H]C1=C([H])C([H])(C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C1([H])[H],0.26486128,0.27852408,0.21099017,0.0473096,0.2534997,0.27687661,0.21187904,0.01559542,0.2534997,0.27687661,0.21187904,0.01559542,0.25064142,0.26906386,0.2304,0.0187
+[H]OC1([H])C([H])([H])C([H])=C([H])C1([H])C([H])([H])C([H])([H])[H],0.26343915,0.27014538,0.0072023,0.16052684,0.24417889,0.26027373,0.00665303,0.25848991,0.24417889,0.26027373,0.00665303,0.25848991,0.25430166,0.26443712,0.2653,0.0051
+[H]C1=NC([H])(C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])O1,0.24352241,0.24846928,0.00708642,0.11616757,0.23628248,0.25183724,0.00603896,0.11605102,0.23628248,0.25183724,0.00603896,0.11605102,0.23656276,0.24875251,0.0045,0.1175
+[H]C1=C([H])C([H])(OC([H])([H])[H])C([H])(C([H])([H])[H])C1([H])[H],0.23831837,0.27153833,0.00607721,0.24140552,0.22470929,0.25939525,0.00289243,0.24483106,0.22470929,0.25939525,0.00289243,0.24483106,0.24234343,0.25590393,0.0024,0.2615
+[H]OC1([H])C([H])([H])C([H])=C([H])C1([H])OC([H])([H])[H],0.25758184,0.26702836,0.04997673,0.00912386,0.23835704,0.24527397,0.00581812,0.0445649,0.23835704,0.24527397,0.00581812,0.0445649,0.25282066,0.26520151,0.1584,0.0191
+[H]C1=C([H])C([H])([H])N(C([H])([H])C([H])([H])[H])C1=O,0.18027881,0.19193479,0.00021175,0.08722464,0.17183671,0.18940739,5.736e-05,0.06275516,0.17183671,0.18940739,5.736e-05,0.06275516,0.18446324,0.20082404,0.0001,0.0675
+[H]C1=C([H])C([H])([H])C([H])(OC([H])([H])[H])C1=O,0.13146602,0.22216546,0.00037527,0.0134439,0.12337908,0.1975007,0.00045751,0.00327425,0.12337908,0.1975007,0.00045751,0.00327425,0.13331185,0.22013948,0.0004,0.1217
+[H]OC([H])([H])C1([H])C(=O)C([H])=C([H])C1([H])[H],0.14492984,0.22194601,0.00049449,0.00821877,0.14029876,0.17621284,0.00052229,0.00215709,0.14029876,0.17621284,0.00052229,0.00215709,0.14740522,0.21494313,0.0005,0.0043
+[H]OC([H])([H])C1([H])C([H])([H])C([H])=C([H])C1([H])C([H])([H])[H],0.26311886,0.26788417,0.0139799,0.21606161,0.25488611,0.27006474,0.18546914,0.02356928,0.25488611,0.27006474,0.18546914,0.02356928,0.25135804,0.26123993,0.2175,0.0083
+[H]OC([H])([H])C1([H])OC([H])=NC1([H])C([H])([H])[H],0.24355329,0.25124836,0.00918667,0.10184325,0.23468075,0.24948181,0.0077554,0.07936661,0.23468075,0.24948181,0.0077554,0.07936661,0.23658481,0.25038418,0.0055,0.1027
+[H]C1=C([H])C([H])(C([H])([H])[H])C([H])(C([H])([H])C([H])([H])[H])C1([H])[H],0.26737365,0.27919956,0.19533476,0.0513052,0.25730166,0.27579917,0.20226267,0.01551879,0.25730166,0.27579917,0.20226267,0.01551879,0.25284271,0.26870739,0.2177,0.0159
+[H]OC1([H])C([H])=C([H])C([H])([H])C1([H])C([H])([H])C([H])([H])[H],0.2446376,0.27128317,0.01829906,0.12844863,0.23173605,0.26149257,0.01002766,0.18718527,0.23173605,0.26149257,0.01002766,0.18718527,0.24567659,0.25739227,0.0343,0.1743
+[H]C1=NC([H])(C([H])([H])[H])C([H])(C([H])([H])C([H])([H])[H])O1,0.24364336,0.2497975,0.02045995,0.10032572,0.23644829,0.25304249,0.00839646,0.10710223,0.23644829,0.25304249,0.00839646,0.10710223,0.2369817,0.25011591,0.0077,0.1094
+[H]C1=C([H])C([H])(C([H])([H])[H])C([H])(OC([H])([H])[H])C1([H])[H],0.26076792,0.27017893,0.0274751,0.13171252,0.24394089,0.26100401,0.01603452,0.21387095,0.24394089,0.26100401,0.01603452,0.21387095,0.25353727,0.26827743,0.2265,0.0184
+[H]OC1([H])C([H])=C([H])C([H])([H])C1([H])OC([H])([H])[H],0.24465821,0.27158515,0.01875068,0.0763547,0.22991445,0.26035468,0.01199662,0.06894602,0.22991445,0.26035468,0.01199662,0.06894602,0.24553327,0.26047187,0.0261,0.2108
+[H]C1=NC([H])(C([H])([H])[H])C([H])(OC([H])([H])[H])O1,0.2450672,0.26247935,0.00817521,0.13022891,0.23703363,0.26469974,0.00699523,0.13134398,0.23703363,0.26469974,0.00699523,0.13134398,0.23772404,0.26053802,0.0053,0.132
+[H]OC([H])([H])C1([H])C([H])([H])C([H])=C([H])C1([H])O[H],0.24745484,0.26560334,0.02071424,0.00033663,0.23423298,0.25470986,0.01113229,0.00128821,0.23423298,0.25470986,0.01113229,0.00128821,0.24769045,0.25784797,0.0558,0.1658
+[H]OC([H])([H])C1([H])C(C([H])([H])[H])=C([H])C([H])([H])C1([H])[H],0.25865305,0.26415521,0.10502844,0.02155459,0.25050573,0.26880137,0.21791568,0.00914451,0.25050573,0.26880137,0.21791568,0.00914451,0.2464373,0.25922239,0.2045,0.0845
+[H]OC([H])([H])C1([H])OC([H])([H])C([H])=C1C([H])([H])[H],0.23712523,0.26413055,0.09936024,0.00642217,0.22322174,0.25957976,0.0998193,0.02455775,0.22322174,0.25957976,0.0998193,0.02455775,0.23789676,0.26290835,0.1826,0.004
+[H]C1=C(C([H])([H])[H])C([H])(C([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H],0.26379186,0.27177315,0.08640051,0.27025653,0.25656937,0.26842803,0.32295609,0.02660105,0.25656937,0.26842803,0.32295609,0.02660105,0.25127351,0.25884387,0.2786,0.0566
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+[H]C1=C(C([H])([H])[H])C([H])(OC([H])([H])[H])OC1([H])[H],0.25197422,0.27523316,0.08432484,0.02557671,0.23990913,0.25091553,0.09563565,0.01740515,0.23990913,0.25091553,0.09563565,0.01740515,0.25267734,0.27405442,0.2413,0.0686
+[H]C([H])([H])C([H])([H])C1([H])C(=O)C([H])([H])C([H])([H])C1([H])[H],0.15764908,0.25281571,0.0001328,0.01425962,0.15498835,0.2702847,0.00016094,0.00746642,0.15498835,0.2702847,0.00016094,0.00746642,0.15573997,0.26473479,0.0001,0.0126
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+[H]N=C1OC([H])([H])C([H])([H])C1([H])C([H])([H])C([H])([H])[H],0.24678382,0.27253541,0.01078215,0.1648417,0.23926036,0.27816084,0.01107066,0.12404582,0.23926036,0.27816084,0.01107066,0.12404582,0.24068236,0.27495478,0.0085,0.1558
+[H]C([H])([H])C([H])([H])C1([H])C(=O)OC([H])([H])C1([H])[H],0.21585454,0.28415102,0.00036041,0.01617591,0.210615,0.29239663,0.00070817,0.07806349,0.210615,0.29239663,0.00070817,0.07806349,0.21092275,0.29316407,0.0003,0.0497
+[H]C1([H])OC([H])([H])C([H])(C([H])([H])C([H])([H])[H])C1=O,0.15718001,0.23077244,0.00029246,0.00623508,0.15369241,0.21168325,0.00044859,0.00952963,0.15369241,0.21168325,0.00044859,0.00952963,0.1550013,0.2328033,0.0003,0.0093
+[H]C([H])([H])C([H])([H])C1([H])OC([H])([H])C([H])([H])C1=O,0.15849209,0.2247865,0.00051163,0.01064953,0.15480296,0.20690684,0.00063988,0.01190341,0.15480296,0.20690684,0.00063988,0.01190341,0.15626181,0.22780907,0.0004,0.0133
+[H]N=C1OC([H])([H])OC1([H])C([H])([H])C([H])([H])[H],0.24900456,0.27577626,0.01158874,0.0937359,0.24058751,0.26404017,0.01126488,0.03061689,0.24058751,0.26404017,0.01126488,0.03061689,0.24229198,0.27728468,0.0089,0.0738
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+[H]C([H])([H])C([H])([H])N1C(=O)C([H])([H])C([H])([H])C1([H])[H],0.21663119,0.24597717,0.00211175,0.06340073,0.21301813,0.2575313,0.00134735,0.11594269,0.21301813,0.2575313,0.00134735,0.11594269,0.21399867,0.25290518,0.0011,0.0615
+[H]C([H])([H])C([H])([H])N1C(=O)OC([H])([H])C1([H])[H],0.25412581,0.26554527,0.0097282,0.02881742,0.25895843,0.26628251,0.0063803,0.01916208,0.25895843,0.26628251,0.0063803,0.01916208,0.25898352,0.25931059,0.0088,0.0103
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+[H]C([H])([H])OC1([H])C(=O)OC([H])([H])C1([H])[H],0.20143035,0.2636504,0.00290782,0.00395451,0.19370009,0.24945617,0.00374102,0.00370293,0.19370009,0.24945617,0.00374102,0.00370293,0.19699476,0.26144573,0.0023,0.0023
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+[H]C#CC12OC([H])([H])C1([H])C2([H])C([H])([H])[H],0.21496148,0.24638495,0.02801857,0.07385211,0.20191166,0.23285586,0.01348652,0.049661,0.20191166,0.23285586,0.01348652,0.049661,0.20173542,0.23084089,0.0135,0.0368
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+[H]C#CC12C([H])([H])OC1([H])C2([H])C([H])([H])[H],0.23751152,0.24362406,0.03064593,0.02634899,0.22065571,0.23558033,0.00794191,0.01517405,0.22065571,0.23558033,0.00794191,0.01517405,0.21690187,0.23298705,0.0078,0.023
+[H]C([H])([H])C1([H])C2([H])OC([H])([H])C21C#N,0.2447619,0.25982316,0.0380181,0.01799657,0.24244594,0.24523299,0.02137707,0.01593506,0.24244594,0.24523299,0.02137707,0.01593506,0.24248675,0.25043195,0.0164,0.0228
+[H]C#CC12N(C([H])([H])C1([H])[H])C2([H])C([H])([H])[H],0.22125643,0.2474724,0.03528196,0.02226814,0.20810026,0.23190662,0.02716565,0.01780717,0.20810026,0.23190662,0.02716565,0.01780717,0.21000402,0.23279963,0.0271,0.0065
+[H]C#CC12N(C([H])([H])[H])C1([H])C([H])([H])C2([H])[H],0.24642436,0.24951139,0.0051192,0.01975034,0.23049222,0.23416453,0.00393206,0.00857336,0.23049222,0.23416453,0.00393206,0.00857336,0.2262656,0.23518466,0.0053,0.0462
+[H]C([H])([H])N1C2([H])C([H])([H])C([H])([H])C12C#N,0.24630522,0.27123646,0.00425822,0.02344961,0.23362748,0.25658537,0.00391472,0.00458542,0.23362748,0.25658537,0.00391472,0.00458542,0.24423602,0.25654337,0.0048,0.0133
+[H]N([H])C1([H])C2(C#N)N([H])C([H])([H])C12[H],0.2112066,0.23064966,0.00804351,0.05037422,0.1943141,0.22194526,0.00493059,0.04833748,0.1943141,0.22194526,0.00493059,0.04833748,0.20476357,0.22927537,0.0072,0.051
+[H]N([H])C1([H])C2(C#N)OC([H])([H])C21[H],0.20817469,0.2439074,0.00563005,0.08766856,0.19186098,0.23190514,0.00298427,0.06499219,0.19186098,0.23190514,0.00298427,0.06499219,0.20257331,0.2408514,0.0053,0.0691
+[H]N([H])C1([H])C2([H])N([H])C([H])([H])C12C#N,0.23402043,0.23675359,0.01483744,0.02218782,0.2173452,0.22936366,0.01112936,0.01945996,0.2173452,0.22936366,0.01112936,0.01945996,0.22517414,0.23626509,0.016,0.007
+[H]N([H])C1([H])C2([H])OC([H])([H])C21C#N,0.22853731,0.24360677,0.00782594,0.02097686,0.21758713,0.23327427,0.0068644,0.01022636,0.21758713,0.23327427,0.0068644,0.01022636,0.22800016,0.23578367,0.0117,0.0007
+[H]C#CC12C([H])([H])C([H])([H])C1([H])C2([H])O[H],0.24120928,0.25302876,0.02413453,0.05666382,0.223255,0.23788984,0.01157222,0.01876048,0.223255,0.23788984,0.01157222,0.01876048,0.2193898,0.23346479,0.0113,0.0226
+[H]OC1([H])C2([H])C([H])([H])C([H])([H])C12C#N,0.26587208,0.26691399,0.03405468,0.02746091,0.24739107,0.26275406,0.0142341,0.03243727,0.24739107,0.26275406,0.0142341,0.03243727,0.24658797,0.26090919,0.018,0.04
+[H]OC1([H])C2(C#N)N([H])C([H])([H])C12[H],0.22039129,0.24185752,0.01235814,0.0301921,0.20644232,0.23142613,0.00647384,0.01952303,0.20644232,0.23142613,0.00647384,0.01952303,0.21407585,0.23910581,0.0097,0.0308
+[H]OC1([H])C2(C#N)OC([H])([H])C12[H],0.21820728,0.25231281,0.00767134,0.02079721,0.20656272,0.23696969,0.00344774,0.01241093,0.20656272,0.23696969,0.00344774,0.01241093,0.21336658,0.24467701,0.007,0.0126
+[H]OC1([H])C2([H])N([H])C([H])([H])C12C#N,0.2357232,0.2444457,0.00509254,0.0402131,0.22942332,0.23508652,0.01125962,0.01981744,0.22942332,0.23508652,0.01125962,0.01981744,0.23256076,0.23770199,0.0148,0.0063
+[H]C#CC12C([H])([H])OC1([H])C2([H])O[H],0.23343065,0.23674537,0.0107982,0.00539851,0.21546419,0.23067037,0.00512077,0.01282629,0.21546419,0.23067037,0.00512077,0.01282629,0.21413832,0.22969798,0.0053,0.0185
+[H]OC1([H])C2([H])OC([H])([H])C12C#N,0.23845691,0.25311261,0.00948889,0.00299233,0.23090597,0.24333551,0.00643336,0.01066889,0.23090597,0.24333551,0.00643336,0.01066889,0.23600784,0.24353778,0.0088,0.0084
+[H]C(=O)C12OC([H])([H])C1([H])C2([H])C([H])([H])[H],0.16224831,0.21385423,0.0003982,0.14522238,0.15541021,0.20442223,0.00050903,0.09405729,0.15541021,0.20442223,0.00050903,0.09405729,0.15792288,0.21512688,0.0003,0.1391
+[H]C(=O)C12C([H])([H])OC1([H])C2([H])C([H])([H])[H],0.164475,0.21807207,0.00039244,0.08169082,0.1589966,0.20634196,0.00020316,0.02607072,0.1589966,0.20634196,0.00020316,0.02607072,0.16041081,0.22317865,0.0002,0.0583
+[H]C(=O)C12N(C([H])([H])C1([H])[H])C2([H])C([H])([H])[H],0.15855409,0.2047083,0.00091534,0.05830499,0.15169556,0.18978309,0.0012286,0.04006451,0.15169556,0.18978309,0.0012286,0.04006451,0.15449416,0.20254758,0.0008,0.0604
+[H]OC1([H])C2([H])C([H])([H])C([H])([H])C12C([H])=O,0.16281347,0.23931217,0.00062899,0.2239183,0.15736529,0.22590256,0.00044336,0.10166494,0.15736529,0.22590256,0.00044336,0.10166494,0.15887101,0.23522141,0.0004,0.2043
+[H]OC1([H])C2(C([H])=O)OC([H])([H])C12[H],0.16115517,0.21562988,0.00035755,0.11392668,0.15397813,0.20289108,0.00057887,0.06142447,0.15397813,0.20289108,0.00057887,0.06142447,0.1567028,0.21611176,0.0002,0.1039
+[H]OC1([H])C2([H])OC([H])([H])C12C([H])=O,0.16292603,0.22236478,0.00012354,0.01040194,0.15699077,0.204818,0.00019324,0.01421469,0.15699077,0.204818,0.00019324,0.01421469,0.15872769,0.22297653,0.0002,0.0227
+[H]OC([H])([H])C12C([H])([H])C([H])([H])C1([H])C2([H])C([H])([H])[H],0.25999783,0.27144179,0.00358587,0.01050798,0.27074202,0.28364201,0.00350589,0.00527681,0.27074202,0.28364201,0.00350589,0.00527681,0.25998678,0.27188988,0.0022,0.0071
+[H]OC([H])([H])C12OC([H])([H])C1([H])C2([H])C([H])([H])[H],0.25046872,0.25793117,0.00234967,0.01024493,0.26473278,0.26589791,0.00143091,0.00359062,0.26473278,0.26589791,0.00143091,0.00359062,0.25744372,0.26236446,0.0028,0.0057
+[H]OC([H])([H])C12C([H])([H])OC1([H])C2([H])C([H])([H])[H],0.24815003,0.2515554,0.00821357,0.00698208,0.26148333,0.26563113,0.01344443,0.00171903,0.26148333,0.26563113,0.01344443,0.00171903,0.25529756,0.25976261,0.006,0.0084
+[H]C([H])([H])C([H])([H])C12C([H])([H])C([H])([H])C1([H])C2([H])C([H])([H])[H],0.26510125,0.28215915,0.01117078,0.02352698,0.27547855,0.29391545,0.01074284,0.01039638,0.27547855,0.29391545,0.01074284,0.01039638,0.26784378,0.28501674,0.0074,0.0197
+[H]OC1([H])C2([H])C([H])([H])C([H])([H])C12C([H])([H])C([H])([H])[H],0.25521958,0.27585391,0.01157674,0.00226514,0.27004388,0.28295677,0.00394019,0.00500726,0.27004388,0.28295677,0.00394019,0.00500726,0.2559958,0.27578899,0.0067,0.0014
+[H]C([H])([H])C([H])([H])C12C([H])([H])OC1([H])C2([H])C([H])([H])[H],0.24375833,0.25289541,0.00699074,0.00895007,0.2584731,0.26739322,0.00989004,0.00747175,0.2584731,0.26739322,0.00989004,0.00747175,0.25176228,0.2640586,0.0048,0.0125
+[H]OC1([H])C2([H])OC([H])([H])C12C([H])([H])C([H])([H])[H],0.23395664,0.25747032,0.00486838,0.0178099,0.24696342,0.26900565,0.00573403,0.02324814,0.24696342,0.26900565,0.00573403,0.02324814,0.24006497,0.26117746,0.0043,0.0191
+[H]OC1([H])C2([H])C([H])([H])OC12C([H])([H])C([H])([H])[H],0.23836588,0.26500018,0.00611709,0.02978023,0.24904869,0.27512881,0.00516875,0.02232349,0.24904869,0.27512881,0.00516875,0.02232349,0.24420294,0.2685163,0.0046,0.025
+[H]OC([H])([H])C12N(C([H])([H])[H])C1([H])C([H])([H])C2([H])[H],0.26619508,0.27994921,0.01657964,0.00695716,0.28080763,0.29287656,0.01428726,0.00029952,0.28080763,0.29287656,0.01428726,0.00029952,0.27466078,0.28644629,0.0096,0.0085
+[H]C([H])([H])OC12C([H])([H])C([H])([H])C1([H])C2([H])C([H])([H])[H],0.26251818,0.27522782,0.00242949,0.01406901,0.27467434,0.28655882,0.00440432,0.00632095,0.27467434,0.28655882,0.00440432,0.00632095,0.26944238,0.28089714,0.0038,0.0084
+[H]C([H])([H])OC12C([H])([H])OC1([H])C2([H])C([H])([H])[H],0.24294459,0.25876195,0.00464178,0.0079916,0.25885679,0.27164612,0.00305311,0.00727842,0.25885679,0.27164612,0.00305311,0.00727842,0.25023718,0.26901241,0.0039,0.0085
+[H]OC1([H])C2([H])OC([H])([H])C12OC([H])([H])[H],0.22994148,0.25318949,0.00452268,0.01294344,0.24250675,0.26571094,0.00324684,0.01311414,0.24250675,0.26571094,0.00324684,0.01311414,0.23622834,0.25789574,0.0037,0.0134
+[H]OC([H])([H])C12C([H])([H])C([H])([H])C1([H])C2([H])O[H],0.25926526,0.26690665,0.00931683,0.01652343,0.27232724,0.27935865,0.00212001,0.01457506,0.27232724,0.27935865,0.00212001,0.01457506,0.25970013,0.26757551,0.0054,0.0127
+[H]OC([H])([H])C12C([H])([H])OC1([H])C2([H])O[H],0.23674083,0.26136128,0.00516277,0.01522893,0.24914413,0.27155443,0.00578321,0.00460759,0.24914413,0.27155443,0.00578321,0.00460759,0.24242795,0.26519783,0.0048,0.0103
+[H]OC([H])([H])C12OC([H])([H])C1([H])C2([H])O[H],0.23872375,0.26485753,0.00374248,0.00564139,0.25039893,0.26960424,0.00292161,0.0080038,0.25039893,0.26960424,0.00292161,0.0080038,0.24430952,0.2655543,0.0032,0.0016
+[H]C#CC12C([H])([H])C([H])=C([H])C1([H])C2([H])[H],0.24151876,0.25188275,0.08088352,0.05451341,0.22065786,0.23454349,0.03522665,0.05459376,0.22065786,0.23454349,0.03522665,0.05459376,0.22420763,0.23338762,0.0229,0.0859
+[H]C#CC12N([H])C([H])=NC1([H])C2([H])[H],0.21727392,0.22898945,0.05212471,0.03560722,0.20495238,0.22000635,0.02805619,0.02468245,0.20495238,0.22000635,0.02805619,0.02468245,0.20791666,0.2247258,0.0222,0.0182
+[H]C#CC12OC([H])=NC1([H])C2([H])[H],0.22757308,0.23834931,0.03201855,0.00505446,0.21046343,0.22442798,0.01988856,0.0080135,0.21046343,0.22442798,0.01988856,0.0080135,0.2108566,0.22763267,0.0102,0.0153
+[H]C#CC12OC1([H])C([H])=C([H])C2([H])[H],0.22102248,0.24213867,0.00371594,0.10978159,0.2116896,0.22820494,0.01410307,0.06586659,0.2116896,0.22820494,0.01410307,0.06586659,0.22314925,0.22756652,0.012,0.0477
+[H]C#CC12N(C([H])=NC1([H])[H])C2([H])[H],0.20541677,0.24346493,0.01934936,0.03154143,0.19807135,0.22714788,0.01705875,0.01001038,0.19807135,0.22714788,0.01705875,0.01001038,0.20258801,0.22798179,0.015,0.0044
+[H]C1=C([H])C2([H])C([H])([H])C2(C#N)C1([H])[H],0.25133143,0.27140484,0.14128601,0.03573764,0.23729321,0.2496233,0.11304795,0.03746674,0.23729321,0.2496233,0.11304795,0.03746674,0.23763951,0.25557686,0.1362,0.017
+[H]C1=NC2([H])C([H])([H])C2(C#N)N1[H],0.22161577,0.23215181,0.05125282,0.03173603,0.21274973,0.22081717,0.02424127,0.02853508,0.21274973,0.22081717,0.02424127,0.02853508,0.2192134,0.22749302,0.031,0.0392
+[H]C1=NC2([H])C([H])([H])C2(C#N)O1,0.23376563,0.25094696,0.02504684,0.05051621,0.22304696,0.23783086,0.02150261,0.00922336,0.22304696,0.23783086,0.02150261,0.00922336,0.22750405,0.24104985,0.0186,0.0035
+[H]C1=C([H])C2([H])N([H])C2(C#N)C1([H])[H],0.22806704,0.26521093,0.07418685,0.03117247,0.21509936,0.24688104,0.05152911,0.01507899,0.21509936,0.24688104,0.05152911,0.01507899,0.22477725,0.25470957,0.0851,0.0133
+[H]C1=C([H])C2([H])OC2(C#N)C1([H])[H],0.22878479,0.24891765,0.0064656,0.12855112,0.22223142,0.23525517,0.00342768,0.107326,0.22223142,0.23525517,0.00342768,0.107326,0.23568445,0.2368053,0.1098,0.0263
+[H]C1=NC([H])([H])C2(C#N)N1C2([H])[H],0.20790653,0.24806867,0.01814458,0.04813743,0.20063276,0.23568198,0.01621857,0.03769475,0.20063276,0.23568198,0.01621857,0.03769475,0.2044953,0.24180689,0.0143,0.0562
+[H]C#CC12N=C([H])N([H])C1([H])C2([H])[H],0.22318192,0.23268334,0.02479342,0.04096677,0.21396301,0.22655763,0.01776188,0.01723667,0.21396301,0.22655763,0.01776188,0.01723667,0.2163249,0.22769882,0.0122,0.0127
+[H]C#CC12N=C([H])OC1([H])C2([H])[H],0.23500543,0.24447016,0.01102719,0.03371432,0.21951836,0.23038537,0.01794,0.00374143,0.21951836,0.23038537,0.01794,0.00374143,0.22081567,0.231778,0.0084,0.0071
+[H]C#CC12C([H])=C([H])C([H])([H])N1C2([H])[H],0.20967454,0.24515629,0.03340837,0.01060786,0.19977918,0.22331744,0.03329191,0.00744964,0.19977918,0.22331744,0.03329191,0.00744964,0.21073901,0.22584298,0.0417,0.0066
+[H]C#CC12C([H])=C([H])C([H])([H])C1([H])N2[H],0.21787547,0.24562288,0.02416913,0.01319504,0.19999943,0.22840745,0.0151651,0.01561105,0.19999943,0.22840745,0.0151651,0.01561105,0.20906691,0.22929742,0.0165,0.0091
+[H]C#CC12OC1([H])C([H])([H])C([H])=C2[H],0.21616694,0.23388336,0.02453668,0.04507362,0.20528532,0.21675852,0.0120148,0.03988617,0.20528532,0.21675852,0.0120148,0.03988617,0.21311669,0.22475152,0.0088,0.0706
+[H]C1=C([H])C2(C#N)C([H])([H])C2([H])C1([H])[H],0.24568237,0.27360962,0.10015541,0.00164313,0.23101201,0.24979647,0.08068839,0.00421244,0.23101201,0.24979647,0.08068839,0.00421244,0.23293927,0.25326165,0.0996,0.0026
+[H]C1=NC2(C#N)C([H])([H])C2([H])N1[H],0.22588409,0.23491318,0.03506264,0.03012607,0.22162362,0.22915349,0.01256328,0.02889699,0.22162362,0.22915349,0.01256328,0.02889699,0.22514474,0.23096584,0.0125,0.0484
+[H]C1=C([H])C2(C#N)N(C1([H])[H])C2([H])[H],0.21325795,0.25538185,0.03533314,0.01175308,0.20329524,0.23135491,0.03632847,0.00945282,0.20329524,0.23135491,0.03632847,0.00945282,0.21394355,0.24440139,0.0475,0.0194
+[H]C1=C([H])C2(C#N)N([H])C2([H])C1([H])[H],0.22535053,0.25459565,0.02362161,0.10069556,0.20805799,0.23663469,0.01541737,0.07782971,0.20805799,0.23663469,0.01541737,0.07782971,0.2193163,0.24097268,0.0218,0.1068
+[H]C1=C([H])C2(C#N)OC2([H])C1([H])[H],0.22113065,0.24241715,0.02542463,0.06879302,0.21309905,0.22557359,0.01819294,0.05324703,0.21309905,0.22557359,0.01819294,0.05324703,0.22579521,0.22841176,0.0537,0.0437
+[H]C#CC12OC([H])([H])C([H])([H])C1([H])C2([H])[H],0.23617571,0.25519419,0.00211538,0.03888201,0.2168387,0.24175391,0.00237661,0.05972273,0.2168387,0.24175391,0.00237661,0.05972273,0.21618526,0.23906539,0.0012,0.0396
+[H]C#CC12C([H])([H])OC([H])([H])C1([H])C2([H])[H],0.25301041,0.2675334,0.00103051,0.04849476,0.23324765,0.24731219,0.00103198,0.02907665,0.23324765,0.24731219,0.00103198,0.02907665,0.22764002,0.24125932,0.0007,0.0253
+[H]C#CC12OC([H])([H])OC1([H])C2([H])[H],0.230588,0.25809156,0.00481383,0.05362069,0.21157841,0.23898869,0.00313731,0.03266819,0.21157841,0.23898869,0.00313731,0.03266819,0.21257647,0.23742269,0.0015,0.0242
+[H]C#CC12N([H])C1([H])C([H])([H])C([H])([H])C2([H])[H],0.25313156,0.26435891,0.01289688,0.0064907,0.23552,0.2479721,0.00464701,0.03578254,0.23552,0.2479721,0.00464701,0.03578254,0.23118633,0.24251615,0.0038,0.0215
+[H]C#CC12OC1([H])C([H])([H])C([H])([H])C2([H])[H],0.24986208,0.2643196,0.02315237,0.04890275,0.23022854,0.24665315,0.01089515,0.0152987,0.23022854,0.24665315,0.01089515,0.0152987,0.22606348,0.24125932,0.0083,0.0048
+[H]C#CC12N(C([H])([H])C([H])([H])C1([H])[H])C2([H])[H],0.25027025,0.25537008,0.01539256,0.02266431,0.22979068,0.2436001,0.010792,0.01794455,0.22979068,0.2436001,0.010792,0.01794455,0.22961713,0.24167826,0.0064,0.0105
+[H]C#CC12N([H])C1([H])C([H])([H])OC2([H])[H],0.2557137,0.26899774,0.00681168,0.05337757,0.23547548,0.24772698,0.00350406,0.0378853,0.23547548,0.24772698,0.00350406,0.0378853,0.23052852,0.24217805,0.0028,0.0216
+[H]C#CC12OC1([H])C([H])([H])OC2([H])[H],0.24801059,0.26146702,0.02235384,0.03810583,0.22821202,0.24428815,0.01111772,0.02250433,0.22821202,0.24428815,0.01111772,0.02250433,0.224961,0.24045819,0.008,0.0088
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+[H]C(=O)C12N([H])C([H])=NC1([H])C2([H])[H],0.16799787,0.2038857,0.00115225,0.05448585,0.16188443,0.18235163,0.00147767,0.0157334,0.16188443,0.18235163,0.00147767,0.0157334,0.16412616,0.1976636,0.0008,0.0302
+[H]C(=O)C12N(C([H])=NC1([H])[H])C2([H])[H],0.16308884,0.20709579,0.00029584,0.01718652,0.15679748,0.1906562,0.00032733,0.01342095,0.15679748,0.1906562,0.00032733,0.01342095,0.1579192,0.20316865,0.0003,0.0151
+[H]C(=O)C12C([H])=C([H])C([H])([H])C1([H])C2([H])[H],0.16710641,0.23512443,0.00023531,0.0959173,0.16161625,0.20697268,0.00025702,0.03739763,0.16161625,0.20697268,0.00025702,0.03739763,0.16252757,0.22228197,0.0003,0.0575
+[H]C(=O)C12C([H])=C([H])C([H])([H])N1C2([H])[H],0.16233762,0.2084863,0.00061092,0.02281204,0.15478684,0.18836712,0.00121259,0.01669765,0.15478684,0.18836712,0.00121259,0.01669765,0.15716584,0.20276808,0.0007,0.0207
+[H]C(=O)C12C([H])=C([H])C([H])([H])C1([H])N2[H],0.16512342,0.21681252,0.0002454,0.15729999,0.15889674,0.19906982,0.00025384,0.01283694,0.15889674,0.19906982,0.00025384,0.01283694,0.16007639,0.21353931,0.0002,0.0756
+[H]C(=O)C12OC1([H])C([H])([H])C([H])=C2[H],0.16010971,0.21608299,0.00032187,0.03772429,0.1531975,0.19580105,0.00017577,0.00669125,0.1531975,0.19580105,0.00017577,0.00669125,0.15497926,0.21287047,0.0002,0.0171
+[H]C(=O)C12C([H])([H])C([H])([H])C([H])([H])C1([H])C2([H])[H],0.16758605,0.25757496,0.00025574,0.25353558,0.16280439,0.24810789,0.00016751,0.19878074,0.16280439,0.24810789,0.00016751,0.19878074,0.16329563,0.25202687,0.0002,0.2385
+[H]C(=O)C12OC([H])([H])C([H])([H])C1([H])C2([H])[H],0.16688339,0.22353472,0.00024973,0.13672557,0.1608955,0.20637934,0.00020282,0.08975229,0.1608955,0.20637934,0.00020282,0.08975229,0.16199103,0.21981976,0.0002,0.1233
+[H]C(=O)C12C([H])([H])OC([H])([H])C1([H])C2([H])[H],0.16631126,0.24951294,0.00016668,0.05753549,0.16120599,0.21771208,0.00011178,0.01364288,0.16120599,0.21771208,0.00011178,0.01364288,0.16199838,0.24503348,0.0002,0.0961
+[H]C(=O)C12C([H])([H])C([H])([H])OC1([H])C2([H])[H],0.16688256,0.22716301,0.00096706,0.13181025,0.16234955,0.21216778,0.00081341,0.07247193,0.16234955,0.21216778,0.00081341,0.07247193,0.16265986,0.22930477,0.0005,0.1168
+[H]C(=O)C12N([H])C1([H])C([H])([H])C([H])([H])C2([H])[H],0.16283903,0.23493478,0.00049382,0.04917748,0.156996,0.21115257,0.00061145,0.02570916,0.156996,0.21115257,0.00061145,0.02570916,0.15819482,0.22686094,0.0005,0.0444
+[H]C(=O)C12OC1([H])C([H])([H])C([H])([H])C2([H])[H],0.16008576,0.22987444,0.00016127,0.06623776,0.15384077,0.21763584,0.00010543,0.03417858,0.15384077,0.21763584,0.00010543,0.03417858,0.1551777,0.23341702,0.0002,0.0576
+[H]C(=O)C12N(C([H])([H])C([H])([H])C1([H])[H])C2([H])[H],0.16314091,0.21754865,0.00025808,0.0313052,0.15690349,0.19612199,0.00032406,0.01927994,0.15690349,0.19612199,0.00032406,0.01927994,0.15827567,0.21277124,0.0003,0.0313
+[H]C(=O)C12N([H])C1([H])C([H])([H])OC2([H])[H],0.16184491,0.23459527,0.00034863,0.03541776,0.15552622,0.2069909,0.00047306,0.01724829,0.15552622,0.2069909,0.00047306,0.01724829,0.15712909,0.2262362,0.0004,0.0358
+[H]C(=O)C12OC1([H])C([H])([H])OC2([H])[H],0.15904036,0.22603607,0.00029766,0.05576162,0.15218299,0.19960031,0.00019731,0.00238874,0.15218299,0.19960031,0.00019731,0.00238874,0.15414872,0.2276878,0.0002,0.0278
+[H]C1=C([H])C2([H])C([H])([H])C2(C([H])([H])C([H])([H])[H])C1([H])[H],0.2424666,0.26497713,0.11246067,0.02433509,0.23419108,0.25312755,0.10876058,0.03998709,0.23419108,0.25312755,0.10876058,0.03998709,0.23230351,0.26198962,0.1183,0.0174
+[H]C1=C([H])C2([H])N([H])C2(C([H])([H])C([H])([H])[H])C1([H])[H],0.21798781,0.25649358,0.06832127,0.0068167,0.2089458,0.24933429,0.04745789,0.06641609,0.2089458,0.24933429,0.04745789,0.06641609,0.21805947,0.25402971,0.0726,0.0632
+[H]C1=C([H])C2([H])OC2(C([H])([H])C([H])([H])[H])C1([H])[H],0.21708268,0.24418364,0.00647593,0.09564674,0.21368545,0.23538539,0.00181104,0.08678625,0.21368545,0.23538539,0.00181104,0.08678625,0.22786052,0.2340197,0.0052,0.1065
+[H]C1=C([H])C2([H])C([H])([H])C2(OC([H])([H])[H])C1([H])[H],0.24307683,0.25352739,0.10976782,0.00154762,0.23382183,0.2393765,0.10182771,0.00380763,0.23382183,0.2393765,0.10182771,0.00380763,0.23393518,0.25590393,0.1223,0.0114
+[H]OC([H])([H])C12C([H])([H])C([H])=C([H])C1([H])C2([H])[H],0.24676984,0.26369374,0.1316339,0.00203419,0.23765102,0.25671677,0.12931318,0.02263977,0.23765102,0.25671677,0.12931318,0.02263977,0.23517731,0.2617287,0.1339,0.0026
+[H]OC([H])([H])C12OC1([H])C([H])=C([H])C2([H])[H],0.22122268,0.24741207,0.00998472,0.09771283,0.21667841,0.2352704,0.00529927,0.06651784,0.21667841,0.2352704,0.00529927,0.06651784,0.23107976,0.23690085,0.0316,0.0879
+[H]C1=C([H])C2(C([H])([H])C([H])([H])[H])C([H])([H])C2([H])C1([H])[H],0.24166472,0.26832994,0.12495116,0.02034164,0.23312707,0.25598385,0.12032075,0.0417498,0.23312707,0.25598385,0.12032075,0.0417498,0.23205729,0.26398878,0.139,0.0179
+[H]C1=NC2(C([H])([H])C([H])([H])[H])C([H])([H])C2([H])O1,0.23363847,0.24771409,0.01631988,0.05578415,0.22774503,0.24215256,0.00798927,0.06319956,0.22774503,0.24215256,0.00798927,0.06319956,0.23003608,0.24256392,0.0066,0.0709
+[H]C1=C([H])C2(C([H])([H])C([H])([H])[H])N([H])C2([H])C1([H])[H],0.22533753,0.24510928,0.01299169,0.02252275,0.20974033,0.25003788,0.00836472,0.17385582,0.20974033,0.25003788,0.00836472,0.17385582,0.22401286,0.24611391,0.0206,0.1312
+[H]C1=C([H])C2(C([H])([H])C([H])([H])[H])OC2([H])C1([H])[H],0.22017519,0.24797608,0.00928188,0.09851246,0.21628291,0.23833664,0.0041523,0.0899403,0.21628291,0.23833664,0.0041523,0.0899403,0.23107241,0.23773506,0.0179,0.1153
+[H]C1=C([H])C2(OC([H])([H])[H])C([H])([H])C2([H])C1([H])[H],0.23918348,0.25268947,0.08535205,0.01331837,0.22768917,0.23866126,0.06842463,0.02380283,0.22768917,0.23866126,0.06842463,0.02380283,0.23169715,0.25399664,0.1144,0.0024
+[H]OC([H])([H])C12C([H])=C([H])C([H])([H])C1([H])C2([H])[H],0.24715861,0.26392146,0.14519732,0.00067888,0.23754054,0.2622196,0.13568398,0.03455477,0.23754054,0.2622196,0.13568398,0.03455477,0.23616586,0.26190509,0.1545,0.001
+[H]OC([H])([H])C12N=C([H])OC1([H])C2([H])[H],0.234757,0.24889193,0.02358954,0.04669087,0.22778445,0.24054895,0.01196415,0.04550465,0.22778445,0.24054895,0.01196415,0.04550465,0.23271143,0.24238385,0.0097,0.0634
+[H]OC([H])([H])C12C([H])=C([H])C([H])([H])N1C2([H])[H],0.2124366,0.25830641,0.04722468,0.01452098,0.20355818,0.25588819,0.04795142,0.00606953,0.20355818,0.25588819,0.04795142,0.00606953,0.21491005,0.25836613,0.0686,0.0175
+[H]OC([H])([H])C12C([H])=C([H])C([H])([H])C1([H])N2[H],0.22022204,0.25113761,0.01318187,0.00906096,0.20583309,0.24630262,0.00848914,0.1492997,0.20583309,0.24630262,0.00848914,0.1492997,0.21888633,0.24386485,0.0194,0.1431
+[H]OC([H])([H])C12OC1([H])C([H])([H])C([H])=C2[H],0.22448954,0.25224918,0.01149994,0.10844469,0.21930027,0.24169278,0.00279021,0.06962791,0.21930027,0.24169278,0.00279021,0.06962791,0.23381758,0.24074483,0.0401,0.1035
+[H]C([H])([H])C([H])([H])C12C([H])([H])C([H])([H])C([H])([H])C1([H])C2([H])[H],0.28085966,0.29735185,0.03799984,0.01790279,0.28962162,0.30486236,0.03183625,0.00928462,0.28962162,0.30486236,0.03183625,0.00928462,0.28226789,0.29688677,0.0306,0.0123
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+[H]N1C2([H])C3([H])C([H])([H])OC3([H])C12C([H])([H])[H],0.23537679,0.24299235,0.00398055,0.01648012,0.24471055,0.25697161,0.00604251,0.01625861,0.24471055,0.25697161,0.00604251,0.01625861,0.23789676,0.25134334,0.0056,0.0159
+[H]N1C2([H])C3([H])OC([H])([H])C3([H])C12C([H])([H])[H],0.23637912,0.24192421,0.0065411,0.01399373,0.24586882,0.25473395,0.00357835,0.02390346,0.24586882,0.25473395,0.00357835,0.02390346,0.2383157,0.24998361,0.0064,0.0161
+[H]C([H])([H])C12OC1([H])C1([H])C([H])([H])C([H])([H])C12[H],0.26198217,0.27703891,0.00761503,0.00103905,0.28053099,0.28813966,0.01916412,0.00444495,0.28053099,0.28813966,0.01916412,0.00444495,0.2738523,0.28287426,0.0115,0.0017
+[H]C([H])([H])C12OC1([H])C1([H])C([H])([H])OC12[H],0.24020986,0.26283456,0.00654354,0.01211177,0.25447374,0.27813756,0.0054079,0.02097102,0.25447374,0.27813756,0.0054079,0.02097102,0.25167775,0.27276452,0.0041,0.0168
+[H]C([H])([H])C12OC1([H])C1([H])OC([H])([H])C12[H],0.24046137,0.26259037,0.00664959,0.0106647,0.25372308,0.27674279,0.00758566,0.02009068,0.25372308,0.27674279,0.00758566,0.02009068,0.25138009,0.27180904,0.005,0.0163
+[H]OC12C([H])([H])C1([H])C1([H])C([H])([H])C([H])([H])C12[H],0.25807354,0.26678302,0.01719315,0.01055831,0.27199777,0.27669616,0.00142841,0.03269406,0.27199777,0.27669616,0.00142841,0.03269406,0.26038367,0.26800181,0.0143,0.0078
+[H]OC12C([H])([H])C1([H])C1([H])C([H])([H])OC12[H],0.247519,0.26492829,0.00632414,0.00830725,0.26442841,0.27955768,0.00364669,0.0026999,0.26442841,0.27955768,0.00364669,0.0026999,0.25802804,0.26918146,0.0029,0.0045
+[H]OC12C([H])([H])C1([H])C1([H])OC([H])([H])C12[H],0.25417562,0.26461303,0.00324293,0.00119861,0.2704591,0.2773388,0.00269824,0.02228216,0.2704591,0.2773388,0.00269824,0.02228216,0.26431585,0.2669177,0.0012,0.0038
+[H]C1=C([H])C2(C([H])([H])[H])C3([H])OC2([H])C13[H],0.18410542,0.21412359,0.00014462,0.04607531,0.18876342,0.20254734,0.0005926,0.03614414,0.18876342,0.20254734,0.0005926,0.03614414,0.20220214,0.20769249,0.0476,0.0005
+[H]OC12C([H])=C([H])C3([H])C1([H])C([H])([H])C32[H],0.21370294,0.24277778,0.0386324,0.01683536,0.20387372,0.23182111,0.02959235,0.01462111,0.20387372,0.23182111,0.02959235,0.01462111,0.20383013,0.24344223,0.0437,0.0126
+[H]OC12C([H])=C([H])C3([H])C1([H])N([H])C32[H],0.20974857,0.21020254,2.498e-05,0.02939338,0.19663953,0.20001457,0.02097894,0.00027876,0.19663953,0.20001457,0.02097894,0.00027876,0.20082036,0.22157638,0.0349,0.0001
+[H]OC12C([H])=C([H])C3([H])C1([H])OC32[H],0.17895112,0.21510548,0.00035317,0.04179506,0.17942525,0.20261775,0.00118087,0.03110572,0.17942525,0.20261775,0.00118087,0.03110572,0.19829936,0.20515311,0.0095,0.0374
+[H]C([H])([H])C12C([H])([H])C([H])([H])C3([H])C1([H])OC32[H],0.2366853,0.26040775,0.00146044,0.00064173,0.26264055,0.28391568,2.961e-05,0.00083416,0.26264055,0.28391568,2.961e-05,0.00083416,0.25548866,0.28047085,0.0006,0.0009
+[H]C([H])([H])C12C([H])([H])C([H])([H])N3C1([H])C([H])([H])C32[H],0.2504082,0.26037585,0.00249036,0.01319617,0.26951027,0.28216041,0.00268903,0.00402359,0.26951027,0.28216041,0.00268903,0.00402359,0.26476051,0.2777955,0.0037,0.0082
+[H]C([H])([H])C12C([H])([H])OC3([H])C1([H])C([H])([H])C32[H],0.26438607,0.27069598,0.00015056,0.00278059,0.27876219,0.29771294,0.00022191,0.0105388,0.27876219,0.29771294,0.00022191,0.0105388,0.27819974,0.28266479,0.0023,0.0028
+[H]C([H])([H])C12C([H])([H])OC3([H])C1([H])OC32[H],0.23921461,0.25338048,0.00233389,0.00166712,0.26166326,0.27621011,0.00091633,0.00669144,0.26166326,0.27621011,0.00091633,0.00669144,0.25350052,0.26434525,0.0008,0.0028
+[H]C([H])([H])C12OC([H])([H])C3([H])C1([H])OC32[H],0.24210024,0.25397987,0.00065139,0.00195469,0.26386301,0.27657502,0.00157067,0.00908421,0.26386301,0.27657502,0.00157067,0.00908421,0.25656174,0.26589974,0.0002,0.0034
+[H]OC12C([H])([H])C([H])([H])C3([H])C1([H])C([H])([H])C32[H],0.25836202,0.29579469,0.00711809,0.01043265,0.27677192,0.30776348,0.00390475,0.00992501,0.27677192,0.30776348,0.00390475,0.00992501,0.2599978,0.30149514,0.0054,0.0126
+[H]OC12C([H])([H])C([H])([H])C3([H])C1([H])OC32[H],0.23999953,0.26919421,0.00408878,0.00133625,0.26368966,0.28210915,0.00114302,0.00010227,0.26368966,0.28210915,0.00114302,0.00010227,0.25555481,0.2721949,0.003,0.0015
+[H]OC12C([H])([H])C([H])([H])N3C1([H])C([H])([H])C32[H],0.24023534,0.25415932,0.00456825,0.0066114,0.25796572,0.27208197,0.00345712,0.00232792,0.25796572,0.27208197,0.00345712,0.00232792,0.25037683,0.26417253,0.0024,0.0042
+[H]OC12C([H])([H])OC3([H])C1([H])C([H])([H])C32[H],0.25264494,0.26422441,0.00148663,0.00767833,0.26715848,0.28019135,0.00248972,0.00238584,0.26715848,0.28019135,0.00248972,0.00238584,0.25868218,0.27072861,0.0022,0.0056
+[H]OC12C([H])([H])OC3([H])C1([H])N([H])C32[H],0.24905701,0.25311458,0.03223295,0.00014701,0.26309684,0.26965871,0.01927283,0.00019858,0.26309684,0.26965871,0.01927283,0.00019858,0.25284271,0.2627687,0.0254,0.0001
+[H]OC12C([H])([H])OC3([H])C1([H])OC32[H],0.24729847,0.27193894,0.00031771,0.00491628,0.25498066,0.26413617,0.00078718,0.00211047,0.25498066,0.26413617,0.00078718,0.00211047,0.24848791,0.25573121,0.0022,0.0003
+[H]C([H])([H])C12C(=O)C3([H])C([H])([H])N1C32[H],0.17515686,0.23111941,0.00245973,0.06198553,0.17015571,0.22677093,0.00116227,0.03713086,0.17015571,0.22677093,0.00116227,0.03713086,0.17208607,0.23543455,0.0009,0.0466
+[H]C([H])([H])C12C(=O)C3([H])C([H])([H])C1([H])C32[H],0.18490473,0.25095128,0.0003445,0.06309591,0.17975034,0.24695421,0.00038559,0.03934792,0.17975034,0.24695421,0.00038559,0.03934792,0.18035099,0.25108977,0.0003,0.0512
+[H]C([H])([H])C12C(=O)C3([H])N1C2([H])C3([H])[H],0.17707449,0.23398871,0.0012837,0.09057931,0.17167055,0.23071471,0.00069864,0.05052684,0.17167055,0.23071471,0.00069864,0.05052684,0.17244988,0.23978935,0.0006,0.0701
+[H]C([H])([H])C12C(=O)N3C([H])([H])C1([H])C32[H],0.19379335,0.23188388,0.00367231,0.01925117,0.18810382,0.22686233,0.00281637,0.01268641,0.18810382,0.22686233,0.00281637,0.01268641,0.19022186,0.23376613,0.0022,0.0169
+[H]C([H])([H])C12C(=O)C3([H])OC1([H])C32[H],0.17222215,0.23453553,0.0004294,0.00228841,0.16766757,0.2317974,0.00059963,0.0012561,0.16766757,0.2317974,0.00059963,0.0012561,0.17054627,0.24133282,0.0004,0.0018
+[H]OC12C(=O)C3([H])C([H])([H])C1([H])C32[H],0.18097106,0.24832998,0.00026506,0.02511929,0.17418734,0.24381936,0.00028528,0.04528925,0.17418734,0.24381936,0.00028528,0.04528925,0.17615054,0.2489877,0.0002,0.0508
+[H]N=C1N2C([H])([H])C3([H])C1(O[H])C23[H],0.22574477,0.2407799,0.03071078,0.00675649,0.22077113,0.23594403,0.01564638,0.01390592,0.22077113,0.23594403,0.01564638,0.01390592,0.22508594,0.24127035,0.015,0.033
+[H]OC12C(=O)C3([H])N([H])C1([H])C32[H],0.17529343,0.22480305,0.00017685,0.00823874,0.16688877,0.21621706,0.00014671,0.00411149,0.16688877,0.21621706,0.00014671,0.00411149,0.1716855,0.2263244,0.0002,0.0074
+[H]OC1([H])C2([H])C([H])([H])N3C2([H])C31C([H])([H])[H],0.23807158,0.25870167,0.00670914,0.00215503,0.2542674,0.27837215,0.00313061,0.00159231,0.2542674,0.27837215,0.00313061,0.00159231,0.24677907,0.26953058,0.007,0.0017
+[H]OC1([H])C2([H])N3C([H])(C2([H])[H])C31C([H])([H])[H],0.25495567,0.26721478,0.02787654,0.01041584,0.26819457,0.28036712,0.02339959,0.00904609,0.26819457,0.28036712,0.02339959,0.00904609,0.25996105,0.2726212,0.0113,0.0179
+[H]C([H])([H])C1([H])C2([H])C([H])([H])C3([H])C2([H])C13C([H])([H])[H],0.27103259,0.28090605,0.0073711,0.00868135,0.28461862,0.2988006,0.00430001,0.01403141,0.28461862,0.2988006,0.00430001,0.01403141,0.27617853,0.28717393,0.0019,0.0096
+[H]OC12C([H])(C([H])([H])[H])C3([H])C([H])([H])C1([H])C32[H],0.25433423,0.26677901,0.0062241,0.01617273,0.26941171,0.28184772,0.00190701,0.02075069,0.26941171,0.28184772,0.00190701,0.02075069,0.25483085,0.26827008,0.0035,0.0137
+[H]C([H])([H])C1([H])C2([H])N3C([H])(C2([H])[H])C31C([H])([H])[H],0.26023435,0.27149602,0.01640226,0.03407823,0.27567501,0.28718719,0.0188183,0.03357385,0.27567501,0.28718719,0.0188183,0.03357385,0.27359138,0.27959254,0.0131,0.0404
+[H]C([H])([H])C1([H])C2([H])C([H])([H])N3C2([H])C31C([H])([H])[H],0.2602249,0.26596654,0.00944742,0.01938152,0.27536478,0.28316159,0.01030092,0.01706606,0.27536478,0.28316159,0.01030092,0.01706606,0.27204423,0.27424552,0.0078,0.0188
+[H]C([H])([H])C1([H])N2C([H])([H])C3([H])C2([H])C13C([H])([H])[H],0.24677598,0.25097885,0.00111607,0.00411336,0.2618558,0.26713215,0.00251263,0.00066223,0.2618558,0.26713215,0.00251263,0.00066223,0.26120318,0.26142368,0.0061,0.0045
+[H]OC12C([H])(C([H])([H])[H])N3C([H])([H])C1([H])C32[H],0.23155232,0.24880749,0.00248636,0.00516123,0.24831381,0.26382871,0.00142026,0.00091295,0.24831381,0.26382871,0.00142026,0.00091295,0.2409396,0.25823383,0.0014,0.0046
+[H]OC1([H])C2([H])C([H])([H])C3([H])C2([H])C13O[H],0.26325993,0.26570169,0.00353772,0.00486243,0.27788511,0.27929782,0.00438025,0.00331641,0.27788511,0.27929782,0.00438025,0.00331641,0.26383076,0.26431585,0.0026,0.0023
+[H]OC1([H])C2([H])OC3([H])C2([H])C13O[H],0.23474505,0.24335991,0.00150473,0.00154575,0.25198355,0.25627178,0.00049466,0.00042877,0.25198355,0.25627178,0.00049466,0.00042877,0.24330626,0.24807632,0.0007,0.0023
+[H]C([H])([H])C12C([H])([H])C1([H])C1([H])C([H])([H])C2([H])C1([H])[H],0.27404305,0.28575918,0.00512116,0.02129049,0.28536438,0.30677315,0.00287009,0.01284236,0.28536438,0.30677315,0.00287009,0.01284236,0.27687309,0.29140745,0.0038,0.0188
+[H]C([H])([H])C12C([H])([H])C1([H])C1([H])OC2([H])C1([H])[H],0.25976901,0.27139391,0.00430068,0.00953003,0.28691087,0.29077744,0.00054511,0.00657991,0.28691087,0.29077744,0.00054511,0.00657991,0.27886123,0.2900367,0.0011,0.0064
+[H]N1C2([H])C3([H])OC([H])(C3([H])[H])C12C([H])([H])[H],0.24360092,0.25624274,0.01115085,0.00308771,0.25546554,0.27516116,0.0096744,0.01592014,0.25546554,0.27516116,0.0096744,0.01592014,0.24656592,0.26796873,0.0099,0.0133
+[H]C([H])([H])C12OC1([H])C1([H])C([H])([H])C2([H])C1([H])[H],0.27291436,0.27741342,0.00556648,0.00742713,0.28885116,0.29683317,0.0110226,0.00283353,0.28885116,0.29683317,0.0110226,0.00283353,0.28582523,0.28971698,0.0083,0.0045
+[H]C([H])([H])C12OC1([H])C1([H])OC2([H])C1([H])[H],0.24248417,0.25850761,0.00370121,0.00067609,0.2602855,0.27100458,0.00188583,0.00015227,0.2602855,0.27100458,0.00188583,0.00015227,0.25895045,0.26976945,0.002,0.001
+[H]OC12C([H])([H])C1([H])C1([H])C([H])([H])C2([H])C1([H])[H],0.26688523,0.26962591,0.01202112,0.01423771,0.28466468,0.28922176,0.01178049,0.0112554,0.28466468,0.28922176,0.01178049,0.0112554,0.26676703,0.27265794,0.0066,0.015
+[H]OC12C([H])([H])C1([H])C1([H])OC2([H])C1([H])[H],0.2554527,0.27173129,0.00706959,0.00630106,0.27906382,0.28985714,0.00184128,0.00017376,0.27906382,0.28985714,0.00184128,0.00017376,0.26974005,0.27738758,0.007,0.0146
+[H]C1=C([H])C2(C([H])([H])[H])N3C1([H])C([H])([H])C32[H],0.19029424,0.25289983,0.02157927,0.01850117,0.18551572,0.25132323,0.02083684,0.01722318,0.18551572,0.25132323,0.02083684,0.01722318,0.19387474,0.25629347,0.0294,0.0227
+[H]C1=C([H])C2(C([H])([H])[H])C3([H])OC1([H])C32[H],0.18424151,0.21988538,0.03426049,0.0470744,0.18814344,0.21646297,0.02897897,0.04347202,0.18814344,0.21646297,0.02897897,0.04347202,0.19400704,0.21616688,0.036,0.0477
+[H]OC12C([H])=C([H])C3([H])C([H])([H])C1([H])C32[H],0.22421126,0.24125106,0.0618553,0.00038573,0.21802185,0.23324795,0.05750628,0.00294878,0.21802185,0.23324795,0.05750628,0.00294878,0.21753396,0.24336873,0.0693,0.0006
+[H]C1=C2C([H])([H])C3([H])C2([H])C3(C([H])([H])[H])C1([H])[H],0.17619526,0.20062819,0.05743033,0.00083455,0.16567803,0.19498231,0.06029909,0.00091062,0.16567803,0.19498231,0.06029909,0.00091062,0.16243937,0.20376766,0.0665,0.0011
+[H]C1=C2C([H])([H])N3C2([H])C3(C([H])([H])[H])C1([H])[H],0.16007264,0.18246107,0.08482816,0.02665178,0.16308251,0.17743383,0.07013425,0.01312407,0.16308251,0.17743383,0.07013425,0.01312407,0.16013151,0.18579724,0.0741,0.0154
+[H]C([H])([H])C12C([H])([H])N=C3OC1([H])C32[H],0.12076964,0.15433937,0.00843998,0.0052798,0.11939201,0.15634219,0.0077749,0.00322151,0.11939201,0.15634219,0.0077749,0.00322151,0.12028789,0.16249082,0.0087,0.0037
+[H]OC12C([H])([H])C([H])=C3C([H])([H])C1([H])C32[H],0.17956592,0.19988402,0.05382646,0.00631228,0.16905703,0.19167975,0.05910141,0.00747543,0.16905703,0.19167975,0.05910141,0.00747543,0.16751812,0.20270928,0.0726,0.0016
+[H]OC12C([H])([H])N=C3OC1([H])C32[H],0.12993881,0.1524845,0.01030413,0.00294601,0.12872954,0.15103137,0.00972692,0.00166108,0.12872954,0.15103137,0.00972692,0.00166108,0.12981699,0.15918338,0.0104,0.0025
+[H]C([H])([H])C12C([H])([H])C([H])([H])C3([H])C([H])([H])C1([H])C32[H],0.27741739,0.28564266,0.01560915,0.02165347,0.28953949,0.29662669,0.00530987,0.01294277,0.28953949,0.29662669,0.00530987,0.01294277,0.28146676,0.28757817,0.0087,0.0139
+[H]C([H])([H])C12C([H])([H])C([H])([H])C3([H])OC1([H])C32[H],0.24745166,0.25272786,0.00723666,0.01429935,0.26474447,0.26837316,0.00372139,0.02036413,0.26474447,0.26837316,0.00372139,0.02036413,0.25674549,0.26614596,0.003,0.0213
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+[H]OC1([H])C(=O)C2([H])C([H])([H])OC12[H],0.14620523,0.20954134,3.224e-05,0.00446762,0.13942549,0.19700676,2.006e-05,0.00545787,0.13942549,0.19700676,2.006e-05,0.00545787,0.14295488,0.2151526,0.0,0.0073
+[H]C1=NC2([H])C([H])=C([H])C([H])(O1)C2([H])[H],0.21416821,0.21769684,0.01500861,0.00694668,0.2027524,0.20733051,0.00798037,0.01120617,0.2027524,0.20733051,0.00798037,0.01120617,0.21263895,0.21834244,0.0077,0.0129
+[H]C1=C([H])C2([H])C([H])([H])C([H])([H])C([H])([H])C1([H])C2([H])[H],0.24912846,0.26974116,0.13066914,0.01507904,0.24131218,0.27292063,0.11439409,0.00573782,0.24131218,0.27292063,0.11439409,0.00573782,0.23774241,0.26521253,0.1342,0.0131
+[H]C1=C([H])C2([H])C([H])([H])C([H])([H])OC1([H])C2([H])[H],0.21442867,0.25330272,0.00348568,0.12128773,0.20790484,0.24597589,0.00194297,0.10831294,0.20790484,0.24597589,0.00194297,0.10831294,0.22353512,0.24242795,0.0041,0.1301
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+[H]C1=C([H])C2([H])OC1([H])C([H])([H])OC2([H])[H],0.21061425,0.25493006,0.01517885,0.07700334,0.20267689,0.24453325,0.0172695,0.00296873,0.20267689,0.24453325,0.0172695,0.00296873,0.21865849,0.24840339,0.0311,0.0999
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+[H]C1([H])OC(=O)C([H])([H])C2([H])OC12[H],0.2143901,0.27888613,0.00091393,0.03013687,0.20796441,0.2687338,0.00132645,0.00569468,0.20796441,0.2687338,0.00132645,0.00569468,0.20934253,0.28470437,0.0009,0.026
+[H]C1([H])C(=O)C([H])([H])C2([H])C([H])([H])C2([H])C1([H])[H],0.16279825,0.2608476,6.278e-05,0.00708696,0.15764905,0.24012892,3.271e-05,0.00366543,0.15764905,0.24012892,3.271e-05,0.00366543,0.15984854,0.25606195,0.0001,0.0032
+[H]N1C(=O)C([H])([H])C([H])([H])C2([H])C([H])([H])C12[H],0.21192051,0.25566618,0.00075406,0.08612038,0.20781942,0.26463583,0.00083354,0.15562629,0.20781942,0.26463583,0.00083354,0.15562629,0.20899709,0.260086,0.0005,0.0014
+[H]C1([H])C(=O)OC2([H])C([H])([H])C2([H])C1([H])[H],0.21464813,0.27585396,0.00059764,0.02071356,0.20786428,0.27144426,0.00085661,0.01846235,0.20786428,0.27144426,0.00085661,0.01846235,0.20917349,0.28064357,0.0005,0.0271
+[H]C1([H])C(=O)C([H])([H])C([H])([H])C2([H])N1C2([H])[H],0.16128028,0.21940626,0.00041362,0.01174323,0.15700644,0.19218841,0.0005395,0.01010429,0.15700644,0.19218841,0.0005395,0.01010429,0.15881221,0.21625508,0.0003,0.0101
+[H]N1C2([H])C([H])([H])C(=O)C([H])([H])C([H])([H])C12[H],0.16249531,0.25056582,0.00021181,0.00252734,0.15873378,0.22038581,0.00019692,0.00148513,0.15873378,0.22038581,0.00019692,0.00148513,0.16003596,0.24926332,0.0002,0.0022
+[H]C1([H])C(=O)C([H])([H])C2([H])OC2([H])C1([H])[H],0.1653071,0.25879099,0.00013447,0.00648772,0.15998741,0.23292939,5.347e-05,0.00192088,0.15998741,0.23292939,5.347e-05,0.00192088,0.16178891,0.26160007,0.0001,0.0031
+[H]C1([H])C(=O)C([H])([H])C2([H])N(C1([H])[H])C2([H])[H],0.16308533,0.21079919,6.142e-05,0.00701935,0.15764399,0.1851092,7.193e-05,0.00785039,0.15764399,0.1851092,7.193e-05,0.00785039,0.15999554,0.21191498,0.0001,0.0063
+[H]N1C(=O)C([H])([H])N2C([H])([H])C2([H])C1([H])[H],0.20901814,0.2504405,0.00061003,0.0488997,0.20534597,0.23668333,0.00106932,0.00835708,0.20534597,0.23668333,0.00106932,0.00835708,0.20663411,0.25011591,0.0005,0.0139
+[H]C1([H])C(=O)OC([H])([H])C2([H])N1C2([H])[H],0.206193,0.25619086,0.00339069,0.00197699,0.19596043,0.24247633,0.00378415,0.00428006,0.19596043,0.24247633,0.00378415,0.00428006,0.201695,0.25621262,0.0022,0.0072
+[H]N1C([H])([H])C(=O)C([H])([H])C2([H])C([H])([H])C12[H],0.16302539,0.22235003,0.00057807,0.0058187,0.15721169,0.1957459,0.00072015,0.0051384,0.15721169,0.1957459,0.00072015,0.0051384,0.15988162,0.21740166,0.0004,0.0055
+[H]N1C(=O)C([H])([H])N([H])C2([H])C([H])([H])C12[H],0.21116019,0.22779125,0.00353696,0.0026086,0.20575271,0.23465795,0.00306643,0.01156015,0.20575271,0.23465795,0.00306643,0.01156015,0.20803793,0.22899975,0.002,0.0025
+[H]N1C([H])([H])C(=O)OC2([H])C([H])([H])C12[H],0.21345261,0.23234977,0.00187119,0.00209219,0.20368472,0.22853465,0.0030792,0.0044136,0.20368472,0.22853465,0.0030792,0.0044136,0.20764839,0.23158322,0.0014,0.0023
+[H]C1([H])OC2([H])C([H])([H])C2([H])C([H])([H])C1=O,0.1591536,0.25241983,0.00078569,0.00830612,0.15363122,0.23267198,0.00070351,0.00344145,0.15363122,0.23267198,0.00070351,0.00344145,0.1567322,0.25190193,0.0005,0.0038
+[H]C1([H])OC2([H])C([H])([H])C2([H])OC1=O,0.20948052,0.26345489,0.00094064,0.01664172,0.20142452,0.25782152,0.00129598,0.02580695,0.20142452,0.25782152,0.00129598,0.02580695,0.20462392,0.26792831,0.0008,0.027
+[H]C1([H])OC(=O)OC2([H])C([H])([H])C12[H],0.25744657,0.2882943,0.00102983,0.03609129,0.24794127,0.28523586,0.0001993,0.0529698,0.24794127,0.28523586,0.0001993,0.0529698,0.24882601,0.28795669,0.0003,0.0317
+[H]C1=C(C([H])([H])[H])C([H])([H])C([H])([H])C2([H])C([H])([H])C12[H],0.23805387,0.25393805,0.17584247,0.06525539,0.2315322,0.25311802,0.23528399,0.01135002,0.2315322,0.25311802,0.23528399,0.01135002,0.22816186,0.24706204,0.2139,0.029
+[H]C1=C(C([H])([H])[H])C([H])([H])OC2([H])C([H])([H])C12[H],0.21406421,0.25172558,0.03945571,0.05442213,0.20762905,0.24402577,0.04615432,0.2569899,0.20762905,0.24402577,0.04615432,0.2569899,0.21675487,0.24491955,0.0967,0.1717
+[H]C1=C(C([H])([H])[H])C([H])([H])C([H])([H])C2([H])OC12[H],0.23127563,0.23978401,0.07866897,0.14940685,0.22549315,0.23087988,0.10902838,0.11061326,0.22549315,0.23087988,0.10902838,0.11061326,0.22658164,0.2435929,0.2283,0.0008
+[H]C([H])([H])C1=NC2([H])C([H])([H])C2([H])C([H])([H])O1,0.2217227,0.25097948,0.01749743,0.09342907,0.21110862,0.24729741,0.01515261,0.13786215,0.21110862,0.24729741,0.01515261,0.13786215,0.21621466,0.24785583,0.0173,0.1264
+[H]C1=C(C([H])([H])[H])C([H])([H])C2([H])C([H])([H])C2([H])C1([H])[H],0.26349324,0.26778166,0.01195493,0.21692975,0.25318229,0.26610465,0.20542217,0.01737036,0.25318229,0.26610465,0.20542217,0.01737036,0.25198645,0.25528654,0.249,0.0171
+[H]C1=C(C([H])([H])[H])C([H])([H])C2([H])OC2([H])C1([H])[H],0.27076985,0.274384,0.0145842,0.19063643,0.25897304,0.26115571,0.08415653,0.20180861,0.25897304,0.26115571,0.08415653,0.20180861,0.25684471,0.26113703,0.2923,0.0148
+[H]C([H])([H])C1=NC([H])([H])C2([H])C([H])([H])C2([H])O1,0.23545394,0.25974171,0.00591407,0.07895441,0.22483183,0.25592448,0.00541647,0.07195109,0.22483183,0.25592448,0.00541647,0.07195109,0.22820229,0.25932161,0.0045,0.0828
+[H]C1=C([H])C2([H])C([H])([H])C2([H])C([H])([H])C1([H])C([H])([H])[H],0.24738868,0.26948896,0.17753976,0.04953626,0.23617703,0.25933735,0.14328073,0.10793934,0.23617703,0.25933735,0.14328073,0.10793934,0.23704785,0.2642644,0.1985,0.0297
+[H]C1=C([H])C([H])(C([H])([H])[H])C([H])([H])C2([H])N([H])C12[H],0.23011052,0.2539914,0.01477456,0.06199702,0.21452016,0.2500591,0.01130624,0.2153177,0.21452016,0.2500591,0.01130624,0.2153177,0.22810674,0.24846586,0.0404,0.2035
+[H]C1=C([H])C([H])(C([H])([H])[H])C([H])([H])C2([H])OC12[H],0.22682103,0.24682134,0.02128114,0.11820367,0.21951167,0.23410183,0.01193974,0.09323729,0.21951167,0.23410183,0.01193974,0.09323729,0.23300542,0.24097635,0.1309,0.0298
+[H]C1=C([H])C2([H])C([H])([H])C2([H])OC1([H])C([H])([H])[H],0.23062861,0.24469138,0.04447732,0.05315339,0.22328916,0.23255476,0.05102303,0.03408359,0.22328916,0.23255476,0.05102303,0.03408359,0.23106873,0.24738543,0.1245,0.0237
+[H]OC1([H])C([H])=C([H])C2([H])C([H])([H])C2([H])C1([H])[H],0.24780096,0.26425718,0.12685718,0.06441058,0.2343453,0.24548463,0.08240384,0.06011587,0.2343453,0.24548463,0.08240384,0.06011587,0.23781958,0.2589578,0.1601,0.0576
+[H]OC1([H])C([H])=C([H])C2([H])OC2([H])C1([H])[H],0.22564269,0.24541596,0.01938808,0.07440986,0.21667027,0.22941621,0.01174985,0.03569285,0.21667027,0.22941621,0.01174985,0.03569285,0.23186987,0.23892941,0.0921,0.0318
+[H]OC1([H])C([H])=C([H])C2([H])N(C1([H])[H])C2([H])[H],0.2098035,0.25862147,0.04485846,0.00643278,0.19599164,0.24482045,0.03769458,0.00778782,0.19599164,0.24482045,0.03769458,0.00778782,0.21330778,0.25945759,0.0664,0.0039
+[H]C([H])([H])C1([H])OC([H])([H])C2([H])C([H])([H])C2([H])C1([H])[H],0.26787682,0.29389045,0.02682921,0.05185829,0.27889825,0.29842189,0.01524304,0.00814373,0.27889825,0.29842189,0.01524304,0.00814373,0.27774038,0.29239233,0.0173,0.0102
+[H]N1C2([H])C([H])([H])OC([H])(C([H])([H])[H])C([H])([H])C12[H],0.24851054,0.26786891,0.0083953,0.02713563,0.25603405,0.27569411,0.01051677,0.00998871,0.25603405,0.27569411,0.01051677,0.00998871,0.24973739,0.2790413,0.0052,0.0252
+[H]C([H])([H])C1([H])OC([H])([H])C2([H])OC2([H])C1([H])[H],0.276073,0.28781169,0.03821453,0.0362849,0.28998815,0.29962726,0.02727721,0.00073527,0.28998815,0.29962726,0.02727721,0.00073527,0.28617435,0.30330688,0.0288,0.0127
+[H]C([H])([H])C1([H])C([H])([H])C([H])([H])C2([H])C([H])([H])C2([H])C1([H])[H],0.28608725,0.29563265,0.00279514,0.00234921,0.28936576,0.29762872,0.00299167,0.00237821,0.28936576,0.29762872,0.00299167,0.00237821,0.28303228,0.29209834,0.0018,0.0017
+[H]C([H])([H])C1([H])OC2([H])C([H])([H])C2([H])C([H])([H])C1([H])[H],0.26306633,0.28238869,0.0160476,0.03358337,0.2727043,0.29059177,0.01052133,0.00153579,0.2727043,0.29059177,0.01052133,0.00153579,0.27242275,0.28533279,0.0151,0.0014
+[H]C([H])([H])C1([H])C([H])([H])C([H])([H])C2([H])OC2([H])C1([H])[H],0.28191906,0.29746875,0.03231592,0.00282331,0.29678235,0.30566898,0.0084301,0.01403812,0.29678235,0.30566898,0.0084301,0.01403812,0.29880141,0.30555227,0.0194,0.0057
+[H]C([H])([H])C1([H])OC([H])([H])C2([H])N(C1([H])[H])C2([H])[H],0.25107361,0.26084907,0.00555247,0.01978576,0.25803968,0.26709129,0.00702769,0.01520824,0.25803968,0.26709129,0.00702769,0.01520824,0.25745107,0.26612759,0.0029,0.0152
+[H]C([H])([H])C1([H])C([H])([H])OC2([H])C([H])([H])C2([H])C1([H])[H],0.24966012,0.25918106,0.00170459,0.00904214,0.25557905,0.26772605,0.00062061,0.00862692,0.25557905,0.26772605,0.00062061,0.00862692,0.25626407,0.26743587,0.0003,0.0089
+[H]C([H])([H])C1([H])OC2([H])C([H])([H])C2([H])OC1([H])[H],0.25285391,0.26627678,0.00661957,0.00947246,0.25848946,0.27386447,0.00683088,0.00669876,0.25848946,0.27386447,0.00683088,0.00669876,0.25806111,0.27331943,0.0054,0.0073
+[H]C([H])([H])C1([H])OC([H])([H])C2([H])C([H])([H])C2([H])O1,0.27602184,0.29114667,0.0160282,0.01886484,0.2822981,0.30115406,0.01094133,0.00534719,0.2822981,0.30115406,0.01094133,0.00534719,0.28142266,0.29656706,0.0142,0.0032
+[H]OC1([H])C([H])([H])C([H])([H])C2([H])OC2([H])C1([H])[H],0.26778066,0.28419393,0.00547335,0.02912447,0.27956114,0.2986176,0.00318188,0.00692907,0.27956114,0.2986176,0.00318188,0.00692907,0.26698017,0.30080793,0.0034,0.0158
+[H]OC1([H])C([H])([H])C([H])([H])N2C([H])([H])C2([H])C1([H])[H],0.25078999,0.26438441,0.0108943,0.0202927,0.25730366,0.27235304,0.01515927,0.00535678,0.25730366,0.27235304,0.01515927,0.00535678,0.25765687,0.26718597,0.0077,0.0038
+[H]OC1([H])C([H])([H])OC2([H])C([H])([H])C2([H])C1([H])[H],0.25098755,0.25939086,0.00262554,0.0060005,0.25533237,0.26556993,0.00114288,0.00147882,0.25533237,0.26556993,0.00114288,0.00147882,0.2545001,0.26209619,0.0024,0.0031
+[H]N=C1OC2([H])C([H])=C([H])C1([H])C2([H])[H],0.22199016,0.2282344,0.03256366,0.0331608,0.2101628,0.2124389,0.01480923,0.03229438,0.2101628,0.2124389,0.01480923,0.03229438,0.22292876,0.22887112,0.034,0.0417
+[H]N=C1OC2([H])OC1([H])C([H])=C2[H],0.21548209,0.22680262,0.01541376,0.01368759,0.20436996,0.21427618,0.01416951,0.01890698,0.20436996,0.21427618,0.01416951,0.01890698,0.22084507,0.22322643,0.0208,0.0332
+[H]C1=C([H])C2([H])OC1([H])C(=O)C2([H])[H],0.15503044,0.20652814,0.0034492,0.00104327,0.14844936,0.20118397,0.00412556,0.00066676,0.14844936,0.20118397,0.00412556,0.00066676,0.15284412,0.21596109,0.0036,0.0057
+[H]C1=C([H])C2([H])C(=O)OC1([H])C2([H])[H],0.1994475,0.23522427,0.01326444,0.01651079,0.18967273,0.23109096,0.01425741,0.01287742,0.18967273,0.23109096,0.01425741,0.01287742,0.19770402,0.23513321,0.0152,0.0413
+[H]C1=C([H])C2([H])OC1([H])OC2=O,0.19355632,0.21940821,0.01015159,0.01334593,0.1841675,0.21388715,0.01096585,0.01863172,0.1841675,0.21388715,0.01096585,0.01863172,0.19348152,0.22076055,0.0114,0.033
+[H]N=C1OC2([H])OC([H])([H])C1([H])C2([H])[H],0.25027842,0.27397813,0.00965271,0.16759358,0.24151441,0.26889753,0.00948927,0.0274127,0.24151441,0.26889753,0.00948927,0.0274127,0.24329891,0.28052598,0.008,0.1872
+[H]N=C1OC2([H])C([H])([H])C([H])([H])C1([H])C2([H])[H],0.25095534,0.27309284,0.01256597,0.22894165,0.24269729,0.28190415,0.01121732,0.15684437,0.24269729,0.28190415,0.01121732,0.15684437,0.24444916,0.27867748,0.0091,0.2342
+[H]N=C1OC2([H])OC1([H])C([H])([H])C2([H])[H],0.2459108,0.2775582,0.01629004,0.20003536,0.23800363,0.28340936,0.01328831,0.06574733,0.23800363,0.28340936,0.01328831,0.06574733,0.24013479,0.28157333,0.0114,0.2099
+[H]N=C1OC2([H])C([H])([H])N([H])C1([H])C2([H])[H],0.23039335,0.24720193,0.00211796,0.01373723,0.22473573,0.24361822,0.00235244,0.01158259,0.22473573,0.24361822,0.00235244,0.01158259,0.22924964,0.24211191,0.0009,0.0113
+[H]N=C1OC2([H])C([H])([H])OC1([H])C2([H])[H],0.23901565,0.26358156,0.01455933,0.08503533,0.22964839,0.25520314,0.01196685,0.00860674,0.22964839,0.25520314,0.01196685,0.00860674,0.23365589,0.26388588,0.0087,0.0322
+[H]C1([H])OC2([H])C([H])([H])C(=O)C1([H])C2([H])[H],0.16302713,0.22924542,0.00015376,0.0022217,0.15797831,0.20915174,0.00014367,0.00245339,0.15797831,0.20915174,0.00014367,0.00245339,0.15974197,0.23464444,0.0001,0.003
+[H]C1([H])C(=O)C2([H])C([H])([H])C([H])([H])C1([H])C2([H])[H],0.16215025,0.25239804,0.0002242,0.0110035,0.15782606,0.26428632,0.0002034,0.00374783,0.15782606,0.26428632,0.0002034,0.00374783,0.1595031,0.26427542,0.0002,0.01
+[H]C1([H])C(=O)C2([H])OC1([H])C([H])([H])C2([H])[H],0.15823184,0.24149109,0.00052366,0.00559674,0.15374385,0.23056692,0.00051947,0.00309981,0.15374385,0.23056692,0.00051947,0.00309981,0.15590534,0.24856509,0.0003,0.003
+[H]C1([H])OC2([H])C(=O)C([H])([H])C1([H])C2([H])[H],0.15514271,0.23559499,0.00066143,0.02032818,0.14914101,0.22090949,0.00044292,0.01082939,0.14914101,0.22090949,0.00044292,0.01082939,0.15218998,0.23803641,0.0002,0.01
+[H]C12OC([H])([H])C([H])(O1)C([H])([H])C2=O,0.1584276,0.24424088,0.00061475,0.05687029,0.15202917,0.22947499,0.00052243,0.03054341,0.15202917,0.22947499,0.00052243,0.03054341,0.15446844,0.24794402,0.0003,0.0328
+[H]C1([H])C(=O)C2([H])C([H])([H])N1C([H])([H])C2([H])[H],0.15336465,0.22516803,0.00029709,0.00338829,0.14784561,0.2105859,0.00022564,0.00280051,0.14784561,0.2105859,0.00022564,0.00280051,0.15231125,0.22929742,0.0002,0.0032
+[H]N1C(=O)C2([H])C([H])([H])C([H])([H])C1([H])C2([H])[H],0.20849357,0.24994665,0.00410253,0.03021143,0.2057139,0.26352354,0.00314325,0.01526996,0.2057139,0.26352354,0.00314325,0.01526996,0.20577417,0.25694026,0.0026,0.028
+[H]N1C(=O)C2([H])OC([H])([H])C1([H])C2([H])[H],0.19810536,0.24884222,0.00543956,0.06234815,0.19450406,0.25898939,0.00401091,0.00511121,0.19450406,0.25898939,0.00401091,0.00511121,0.19552479,0.25726365,0.0029,0.0635
+[H]C1([H])OC2([H])OC(=O)C1([H])C2([H])[H],0.21750019,0.27238533,0.00174489,0.03338204,0.2106657,0.25776321,0.00225927,0.00798006,0.2106657,0.25776321,0.00225927,0.00798006,0.21151809,0.27701641,0.0016,0.0126
+[H]C1([H])C([H])([H])C2([H])C(=O)OC1([H])C2([H])[H],0.21765415,0.28081353,0.00225792,0.11602189,0.21127793,0.28914639,0.00267528,0.05711656,0.21127793,0.28914639,0.00267528,0.05711656,0.21225675,0.29094073,0.0019,0.0997
+[H]C12OC(=O)C([H])(O1)C([H])([H])C2([H])[H],0.21306714,0.28526715,0.00319009,0.08862986,0.20672535,0.27603658,0.00357147,0.00123167,0.20672535,0.27603658,0.00357147,0.00123167,0.20830253,0.28966186,0.0026,0.0011
+[H]N1C([H])([H])C2([H])OC(=O)C1([H])C2([H])[H],0.2109908,0.23490359,0.00108913,0.00529094,0.20101216,0.23060002,0.00234626,0.0013767,0.20101216,0.23060002,0.00234626,0.0013767,0.20535156,0.23376613,0.0011,0.0036
+[H]C1([H])OC2([H])C(=O)OC1([H])C2([H])[H],0.20533949,0.26687648,0.00365099,0.00440692,0.19789321,0.25377952,0.00367664,0.00429025,0.19789321,0.25377952,0.00367664,0.00429025,0.20070644,0.26551755,0.0022,0.0038
+[H]C1=C([H])C2([H])OC1([H])C([H])=C2C([H])([H])[H],0.18255886,0.20884506,0.00103907,0.00095784,0.17549975,0.20127082,0.0021894,0.00064982,0.17549975,0.20127082,0.0021894,0.00064982,0.1811852,0.21061773,0.0019,0.0002
+[H]C1=C(C([H])([H])[H])C2([H])C([H])([H])OC1([H])C2([H])[H],0.22018559,0.25828739,0.01986905,0.15558963,0.21644234,0.24945231,0.01455146,0.16856317,0.21644234,0.24945231,0.01455146,0.16856317,0.23144358,0.24385015,0.0288,0.1561
+[H]C1=C(C([H])([H])[H])C2([H])OC1([H])C([H])([H])C2([H])[H],0.22853163,0.25809423,0.00490374,0.15631595,0.22720517,0.24981134,0.00726879,0.17256193,0.22720517,0.24981134,0.00726879,0.17256193,0.23668771,0.24882968,0.0732,0.1085
+[H]C1=C(C([H])([H])[H])C2([H])OC1([H])OC2([H])[H],0.22339063,0.23897016,0.05187296,0.01621024,0.22016123,0.23377804,0.05223686,0.02064407,0.22016123,0.23377804,0.05223686,0.02064407,0.22862123,0.24532012,0.0913,0.0223
+[H]C1=C([H])C2([H])C([H])([H])C1([H])C([H])([H])C2([H])C([H])([H])[H],0.25300218,0.27266313,0.11324442,0.02203061,0.24609619,0.271388,0.10802832,0.00770543,0.24609619,0.271388,0.10802832,0.00770543,0.23993267,0.268384,0.1186,0.0198
+[H]C1=C([H])C2([H])OC1([H])C([H])([H])C2([H])C([H])([H])[H],0.22045946,0.25445754,0.0003107,0.10090629,0.2197784,0.2464764,0.00017967,0.09839631,0.2197784,0.2464764,0.00017967,0.09839631,0.23209036,0.24347898,0.0087,0.1079
+[H]C1=C([H])C2([H])C([H])([H])C1([H])OC2([H])C([H])([H])[H],0.20978529,0.25775804,0.01421539,0.11020166,0.20819818,0.25020217,0.00973345,0.10210297,0.20819818,0.25020217,0.00973345,0.10210297,0.22181158,0.24324378,0.0084,0.1136
+[H]OC1([H])C([H])([H])C2([H])C([H])=C([H])C1([H])C2([H])[H],0.23739066,0.26677194,0.04919031,0.02236219,0.22193083,0.25757023,0.02714469,0.08494245,0.22193083,0.25757023,0.02714469,0.08494245,0.23200584,0.26180587,0.0814,0.0324
+[H]OC1([H])C2([H])OC([H])(C([H])=C2[H])C1([H])[H],0.22751967,0.25168459,0.0003001,0.07534997,0.2253829,0.23929807,0.00017784,0.04873209,0.2253829,0.23929807,0.00017784,0.04873209,0.23782693,0.24197226,0.0177,0.0832
+[H]C([H])([H])C1([H])C([H])([H])C2([H])OC([H])([H])C1([H])C2([H])[H],0.25643263,0.28835589,0.0020359,0.01064129,0.26839113,0.29826552,0.00340714,0.00485369,0.26839113,0.29826552,0.00340714,0.00485369,0.27064041,0.29910276,0.0031,0.0078
+[H]C([H])([H])C1([H])C([H])([H])C2([H])C([H])([H])OC1([H])C2([H])[H],0.25531669,0.28140469,0.00565308,0.0133543,0.26897174,0.29603018,0.00814188,0.00623773,0.26897174,0.29603018,0.00814188,0.00623773,0.2694093,0.29327064,0.0085,0.0089
+[H]C([H])([H])C1([H])C([H])([H])C2([H])OC([H])([H])C1([H])O2,0.27824891,0.29301076,0.00487144,0.00846662,0.28609518,0.30508604,0.01025817,0.00564322,0.28609518,0.30508604,0.01025817,0.00564322,0.28831316,0.3038912,0.0084,0.0064
+[H]C([H])([H])C1([H])OC2([H])OC([H])([H])C1([H])C2([H])[H],0.26788896,0.28494343,0.02258015,0.00623306,0.2826612,0.29711626,0.02665791,0.0039198,0.2826612,0.29711626,0.02665791,0.0039198,0.28367172,0.29564097,0.0264,0.0047
+[H]C([H])([H])C1([H])OC2([H])C([H])([H])C([H])([H])C1([H])C2([H])[H],0.25368676,0.28203001,0.00416848,0.05254321,0.26844822,0.29308123,0.00311412,0.00518878,0.26844822,0.29308123,0.00311412,0.00518878,0.26960408,0.29675448,0.0044,0.039
+[H]C([H])([H])C1([H])OC2([H])OC1([H])C([H])([H])C2([H])[H],0.27378953,0.29484887,0.00718502,0.02591124,0.28435813,0.30316521,0.00278716,0.01606644,0.28435813,0.30316521,0.00278716,0.01606644,0.28599427,0.30583891,0.0059,0.0346
+[H]OC1([H])C([H])([H])C2([H])OC([H])([H])C1([H])C2([H])[H],0.25914539,0.27154545,0.00166079,0.01176104,0.27039913,0.27994243,0.00481091,0.00736209,0.27039913,0.27994243,0.00481091,0.00736209,0.2695122,0.2723419,0.0035,0.0089
+[H]OC1([H])C([H])([H])C2([H])C([H])([H])C([H])([H])C1([H])C2([H])[H],0.26141144,0.29926756,0.00338877,0.00818665,0.27690023,0.2997573,0.00192338,0.00354312,0.27690023,0.2997573,0.00192338,0.00354312,0.26197492,0.3008557,0.0021,0.0062
+[H]OC1([H])C([H])([H])C2([H])OC1([H])C([H])([H])C2([H])[H],0.26242677,0.27390965,0.00325219,0.01531834,0.27693879,0.28578742,0.00065985,0.01186441,0.27693879,0.28578742,0.00065985,0.01186441,0.26349634,0.28649774,0.0018,0.0103
+[H]OC1([H])C([H])([H])C2([H])C([H])([H])OC1([H])C2([H])[H],0.26506608,0.28188597,0.01028818,0.00637123,0.27444772,0.29303011,0.01258657,0.00093201,0.27444772,0.29303011,0.01258657,0.00093201,0.27431166,0.28977578,0.0123,0.0029
+[H]OC1([H])C2([H])OC([H])([H])C([H])(O2)C1([H])[H],0.27981105,0.29138756,0.01119989,0.00702656,0.28659837,0.2994535,0.01053856,0.00511968,0.28659837,0.2994535,0.01053856,0.00511968,0.28334832,0.29859194,0.0095,0.0082
+[H]OC1([H])C([H])([H])C2([H])OC([H])([H])C1([H])O2,0.26644422,0.28266258,0.00144932,0.00440223,0.27855328,0.28807781,0.00127368,0.00341828,0.27855328,0.28807781,0.00127368,0.00341828,0.26641423,0.29119798,0.0011,0.0068
+[H]C1=C([H])C23N(C([H])([H])C2([H])[H])C1([H])C3([H])[H],0.17773161,0.22596009,0.00291713,0.03380859,0.17705588,0.22044379,0.00197768,0.03408696,0.17705588,0.22044379,0.00197768,0.03408696,0.18844687,0.21980139,0.0034,0.0462
+[H]C1=C([H])C23OC1([H])C2([H])N([H])C3([H])[H],0.16820067,0.19996057,0.00846804,0.01445586,0.16716178,0.19781832,0.00412476,0.01624254,0.16716178,0.19781832,0.00412476,0.01624254,0.18368783,0.20569332,0.0052,0.0336
+[H]C1=C([H])C23OC([H])([H])C2([H])C1([H])C3([H])[H],0.2086504,0.21812974,0.03134175,0.00581943,0.20489148,0.21555733,0.02540775,0.00289483,0.20489148,0.21555733,0.02540775,0.00289483,0.20877659,0.23090336,0.036,0.0034
+[H]C1=C([H])C23C([H])([H])OC2([H])C1([H])C3([H])[H],0.20797161,0.22767583,0.0164861,0.03002306,0.20232597,0.22644046,0.01898814,0.01458428,0.20232597,0.22644046,0.01898814,0.01458428,0.20591382,0.23708827,0.0309,0.0187
+[H]C1=C([H])C23N([H])C1([H])C2([H])OC3([H])[H],0.18654362,0.21596921,0.00994277,0.01566431,0.18137947,0.21477841,0.00973673,0.00136956,0.18137947,0.21477841,0.00973673,0.00136956,0.1893803,0.22549386,0.0189,0.0158
+[H]C1=C([H])C23OC1([H])C2([H])OC3([H])[H],0.18222553,0.20502177,0.00745566,0.01442764,0.18662908,0.20126855,0.00301702,0.02254264,0.18662908,0.20126855,0.00301702,0.02254264,0.19841696,0.20597997,0.0054,0.0353
+[H]C1([H])OC23C([H])([H])C([H])([H])C2([H])C1([H])C3([H])[H],0.23982581,0.2427658,0.0055255,0.00438736,0.2563976,0.27173615,0.00056764,0.01055584,0.2563976,0.27173615,0.00056764,0.01055584,0.25280963,0.25602888,0.0001,0.0096
+[H]C1([H])OC2([H])C([H])([H])C13C([H])([H])C([H])([H])C23[H],0.24301079,0.25692188,0.00400862,0.00116083,0.26077029,0.27520888,0.00446722,0.0036186,0.26077029,0.27520888,0.00446722,0.0036186,0.25426491,0.26672293,0.0031,0.0036
+[H]C1([H])OC23C([H])([H])C([H])([H])C([H])(C2([H])[H])C13[H],0.23262688,0.24795386,0.00553775,0.0055731,0.25461671,0.26581675,0.00272117,0.00107951,0.25461671,0.26581675,0.00272117,0.00107951,0.24740013,0.25709461,0.0063,0.0022
+[H]C1([H])OC23C([H])([H])OC([H])(C2([H])[H])C13[H],0.22687511,0.23597117,0.00715785,0.00268076,0.24515541,0.25088352,0.00797525,0.00104605,0.24515541,0.25088352,0.00797525,0.00104605,0.23988857,0.24871943,0.0083,0.0019
+[H]C1([H])OC23C([H])([H])N(C([H])([H])C2([H])[H])C13[H],0.20353576,0.22480442,0.02156116,0.0027358,0.22194832,0.23756621,0.01067822,0.00283938,0.22194832,0.23756621,0.01067822,0.00283938,0.21832774,0.2395321,0.0151,0.0021
+[H]C1([H])OC2([H])C3([H])C([H])([H])C([H])([H])C12C3([H])[H],0.23998423,0.24889137,0.00948155,0.00316753,0.25980783,0.26654517,0.00457421,0.00137346,0.25980783,0.26654517,0.00457421,0.00137346,0.25276553,0.25728203,0.0049,0.0041
+[H]C1([H])OC2([H])C([H])([H])C13C([H])([H])OC23[H],0.22608849,0.24470207,0.01214551,0.00478343,0.24120465,0.26134655,0.0106876,0.00219703,0.24120465,0.26134655,0.0106876,0.00219703,0.23995105,0.2545736,0.0091,0.0051
+[H]C1([H])OC23C([H])([H])OC2([H])C1([H])C3([H])[H],0.22998737,0.24547764,0.00808645,0.01163081,0.24770333,0.26275008,0.00575581,0.00623794,0.24770333,0.26275008,0.00575581,0.00623794,0.24283587,0.25812726,0.006,0.0083
+[H]C1([H])OC2([H])C3([H])OC12C([H])([H])C3([H])[H],0.21775691,0.23334997,0.02476368,0.00180722,0.23645341,0.24563064,0.00604321,0.00236563,0.23645341,0.24563064,0.00604321,0.00236563,0.23363016,0.24279912,0.0094,0.0054
+[H]C1=C([H])C23C([H])([H])C([H])([H])C2(C1([H])[H])C3([H])[H],0.21148571,0.24775683,0.03724309,0.01073046,0.2033395,0.24297867,0.03269942,0.11050897,0.2033395,0.24297867,0.03269942,0.11050897,0.20881334,0.24513637,0.0431,0.1105
+[H]C1=NC23C([H])([H])C([H])([H])C2(O1)C3([H])[H],0.20118719,0.23420656,0.02322903,0.03289915,0.19230137,0.23315025,0.02071524,0.03543999,0.19230137,0.23315025,0.02071524,0.03543999,0.1977224,0.23513321,0.02,0.0376
+[H]C1=C([H])C23OC([H])([H])C2(C1([H])[H])C3([H])[H],0.20456151,0.2376659,0.02118601,0.01500409,0.19425268,0.22754058,0.02176719,0.00275217,0.19425268,0.22754058,0.02176719,0.00275217,0.20473049,0.24291672,0.0303,0.0184
+[H]C1=C([H])C23OC2(C1([H])[H])C([H])([H])C3([H])[H],0.21143076,0.23600086,0.04658483,0.00072227,0.2044611,0.2306265,0.03743191,0.00085768,0.2044611,0.2306265,0.03743191,0.00085768,0.21044869,0.24496733,0.0478,0.0073
+[H]C1([H])C([H])([H])C23C([H])([H])C([H])([H])C2(C1([H])[H])C3([H])[H],0.24303955,0.27172199,0.00839422,0.05636606,0.25748664,0.2783769,0.00738585,0.0247462,0.25748664,0.2783769,0.00738585,0.0247462,0.24951689,0.26797976,0.0091,0.0002
+[H]C1([H])OC([H])([H])C23C([H])([H])C([H])([H])C12C3([H])[H],0.25565715,0.25989508,0.01923749,0.01224408,0.27089226,0.28084724,0.01946488,0.03742131,0.27089226,0.28084724,0.01946488,0.03742131,0.26031385,0.2642791,0.0181,0.0158
+[H]C1([H])OC23C([H])([H])C([H])([H])C2(O1)C3([H])[H],0.24921091,0.26588902,0.00676175,0.03646282,0.2617549,0.26629603,0.00295458,0.0066429,0.2617549,0.26629603,0.00295458,0.0066429,0.25702846,0.25944289,0.0057,0.0018
+[H]C1([H])OC23C([H])([H])OC2(C1([H])[H])C3([H])[H],0.23278542,0.25005395,0.00918469,0.00114658,0.24482023,0.26347764,0.01159956,0.00428206,0.24482023,0.26347764,0.01159956,0.00428206,0.23938511,0.2586785,0.009,0.0026
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+[H]OC1([H])C2([H])OC1([H])C([H])([H])C([H])=C2[H],0.19791239,0.22973918,0.00285467,0.03066834,0.19463498,0.21526415,0.00172077,0.02025503,0.19463498,0.21526415,0.00172077,0.02025503,0.20761531,0.22606715,0.0053,0.0565
+[H]C([H])([H])C1([H])C2([H])C([H])([H])C([H])([H])C([H])([H])C1([H])C2([H])[H],0.29664598,0.30924827,0.0010815,0.03945364,0.30360106,0.31437408,0.0013905,0.02535754,0.30360106,0.31437408,0.0013905,0.02535754,0.29788268,0.30840769,0.0016,0.0279
+[H]C([H])([H])C1([H])C2([H])C([H])([H])OC([H])([H])C1([H])C2([H])[H],0.27269654,0.29641867,0.02931148,0.01924005,0.28576407,0.30914259,0.02597748,0.03389223,0.28576407,0.30914259,0.02597748,0.03389223,0.2807428,0.30634605,0.0305,0.0141
+[H]C([H])([H])C1([H])C2([H])OC([H])([H])C([H])([H])C1([H])C2([H])[H],0.25772014,0.27402505,0.00743716,0.01301169,0.27009168,0.28514296,0.00379567,0.01188555,0.27009168,0.28514296,0.00379567,0.01188555,0.26989072,0.28464557,0.0045,0.0125
+[H]C1([H])OC2([H])C([H])([H])C([H])(O1)C2([H])C([H])([H])[H],0.27540109,0.2830053,0.00889895,0.01675961,0.28370478,0.29083321,0.00067107,0.00596288,0.28370478,0.29083321,0.00067107,0.00596288,0.28367539,0.29201014,0.0043,0.0233
+[H]C([H])([H])C1([H])C2([H])OC1([H])C([H])([H])C([H])([H])C2([H])[H],0.25259691,0.26052705,0.00501515,0.00320588,0.26789719,0.28176508,0.0009794,0.00036862,0.26789719,0.28176508,0.0009794,0.00036862,0.26664208,0.27614178,0.0017,0.0008
+[H]C([H])([H])C1([H])C2([H])OC1([H])C([H])([H])OC2([H])[H],0.25325727,0.26503557,0.00297698,0.00277276,0.26847258,0.28196889,0.00566699,0.00036653,0.26847258,0.28196889,0.00566699,0.00036653,0.26836195,0.27584779,0.0039,0.0019
+[H]C([H])([H])N1C2([H])C([H])([H])OC([H])([H])C1([H])C2([H])[H],0.22872278,0.25470214,0.00301898,0.02019763,0.24024598,0.27367994,0.00082465,0.03125205,0.24024598,0.27367994,0.00082465,0.03125205,0.2394292,0.26455104,0.0014,0.0049
+[H]OC1([H])C2([H])C([H])([H])C([H])([H])C([H])([H])C1([H])C2([H])[H],0.254841,0.28291133,0.01225896,0.00084893,0.26459707,0.28616681,0.00568432,0.00122495,0.26459707,0.28616681,0.00568432,0.00122495,0.25666831,0.28823966,0.0092,0.0008
+[H]OC1([H])C2([H])C([H])([H])OC([H])([H])C1([H])C2([H])[H],0.26477444,0.27432396,0.00307002,0.0226477,0.281429,0.28862409,0.00113259,0.02414635,0.281429,0.28862409,0.00113259,0.02414635,0.26431217,0.28188203,0.002,0.025
+[H]OC1([H])C2([H])OC([H])([H])C([H])([H])C1([H])C2([H])[H],0.25007406,0.26101404,0.00269472,0.01016711,0.26186078,0.27246898,0.00365145,0.00756565,0.26186078,0.27246898,0.00365145,0.00756565,0.25220695,0.27222063,0.0025,0.007
+[H]OC1([H])C2([H])OC([H])([H])OC1([H])C2([H])[H],0.25557324,0.28100076,0.00335335,0.00187137,0.26698891,0.28418467,0.00122707,0.00182836,0.26698891,0.28418467,0.00122707,0.00182836,0.25666096,0.28531074,0.0024,0.0016
+[H]OC1([H])C2([H])OC1([H])C([H])([H])OC2([H])[H],0.24550726,0.26355441,0.00429224,0.00426577,0.25394908,0.27552282,0.00906036,0.00449913,0.25394908,0.27552282,0.00906036,0.00449913,0.25344172,0.26867064,0.0045,0.005
+[H]C1=C([H])C2([H])C(=O)C1([H])C([H])=C2[H],0.20202711,0.22591631,1e-08,1e-08,0.19766506,0.21326218,0.0,1e-08,0.19766506,0.21326218,0.0,1e-08,0.19499927,0.21448376,0.0,0.0
+[H]C1=C([H])C2([H])C(=O)C1([H])C([H])([H])C2([H])[H],0.17687151,0.21662522,0.00023938,0.02659065,0.17205472,0.21425236,0.00023847,0.00210219,0.17205472,0.21425236,0.00023847,0.00210219,0.17226981,0.22718433,0.0003,0.0024
+[H]C1([H])C([H])([H])C2([H])C(=O)C1([H])C([H])([H])C2([H])[H],0.16348296,0.24836598,0.0,0.0047228,0.15835318,0.26114216,0.0,0.00113987,0.15835318,0.26114216,0.0,0.00113987,0.15994776,0.25987285,0.0,0.0048
+[H]C1([H])OC2([H])C(=O)C1([H])C([H])([H])C2([H])[H],0.1544685,0.22497789,0.00013382,0.00291963,0.14791989,0.20865157,0.00020723,0.00131718,0.14791989,0.20865157,0.00020723,0.00131718,0.15146969,0.22707408,0.0002,0.0012
+[H]N1C([H])([H])C2([H])C(=O)C1([H])C([H])([H])N2[H],0.15250546,0.20465801,0.00130912,0.00232537,0.14474028,0.1800107,0.00064964,0.00326341,0.14474028,0.1800107,0.00064964,0.00326341,0.14943011,0.20059252,0.0005,0.0015
+[H]C12OC([H])([H])C([H])(C1=O)C([H])([H])O2,0.15491882,0.22455043,0.00027834,0.02243543,0.14729443,0.20894879,0.00012397,0.00963865,0.14729443,0.20894879,0.00012397,0.00963865,0.15072001,0.22976413,0.0001,0.0115
+[H]C1=C([H])C2([H])C([H])=C([H])C1([H])C2([H])C([H])([H])[H],0.20274254,0.23055776,2.879e-05,0.02205674,0.19028021,0.21625616,5.7e-06,0.01297179,0.19028021,0.21625616,5.7e-06,0.01297179,0.19187558,0.22386587,0.0,0.0261
+[H]OC1([H])C2([H])C([H])=C([H])C1([H])C([H])=C2[H],0.20801677,0.2336096,9.52e-06,0.02510998,0.19526918,0.21788878,7.942e-05,0.0298967,0.19526918,0.21788878,7.942e-05,0.0298967,0.19739533,0.22609287,0.0,0.0288
+[H]C1=C([H])C2([H])C([H])([H])C([H])([H])C1([H])C2([H])C([H])([H])[H],0.25813004,0.27618366,0.1168708,0.01768775,0.25201692,0.27115095,0.11071144,0.00442282,0.25201692,0.27115095,0.11071144,0.00442282,0.24458146,0.27177596,0.1221,0.0148
+[H]C1=C([H])C2([H])C([H])([H])OC1([H])C2([H])C([H])([H])[H],0.21471109,0.2609749,0.01130555,0.10744013,0.21216748,0.25433407,0.00725254,0.10251821,0.21216748,0.25433407,0.00725254,0.10251821,0.22549019,0.24660635,0.0066,0.1149
+[H]OC1([H])C2([H])C([H])=C([H])C1([H])C([H])([H])C2([H])[H],0.2549817,0.26227033,0.01860556,0.11687663,0.24330463,0.25487862,0.01550454,0.1200763,0.24330463,0.25487862,0.01550454,0.1200763,0.24820127,0.25764952,0.134,0.009
+[H]OC1([H])C2([H])OC([H])([H])C1([H])C([H])=C2[H],0.21705369,0.26400278,0.00417579,0.09694383,0.2121528,0.25275506,0.00495971,0.04932065,0.2121528,0.25275506,0.00495971,0.04932065,0.22627662,0.25043563,0.0032,0.1273
+[H]C([H])([H])C1([H])C2([H])C([H])([H])C([H])([H])C1([H])C([H])([H])C2([H])[H],0.30606294,0.30979763,0.00270993,0.00105588,0.3111191,0.31473113,0.00103489,0.00210028,0.3111191,0.31473113,0.00103489,0.00210028,0.30618068,0.30886338,0.0023,0.0025
+[H]C([H])([H])C1([H])C2([H])OC([H])([H])C1([H])C([H])([H])C2([H])[H],0.25611499,0.28482258,0.00310325,0.01323511,0.26761287,0.29078036,0.00404299,0.00212213,0.26761287,0.29078036,0.00404299,0.00212213,0.26956365,0.29528083,0.0044,0.0035
+[H]C([H])([H])C1([H])C2([H])OC([H])([H])C1([H])OC2([H])[H],0.26711249,0.27340761,0.00159625,0.00098715,0.27904871,0.2857662,0.00228436,0.00100746,0.27904871,0.2857662,0.00228436,0.00100746,0.27890533,0.28395836,0.0023,0.0022
+[H]C([H])([H])C1([H])C2([H])OC([H])([H])C1([H])C([H])([H])O2,0.27089844,0.28310174,0.01227952,0.00476411,0.28326975,0.29359283,0.0150599,0.0068155,0.28326975,0.29359283,0.0150599,0.0068155,0.28510862,0.29214611,0.0148,0.0073
+[H]OC1([H])C2([H])OC([H])([H])C1([H])OC2([H])[H],0.2524769,0.26361597,0.00288249,0.00552804,0.26314602,0.26895426,0.00140893,0.00668596,0.26314602,0.26895426,0.00140893,0.00668596,0.25610972,0.27377512,0.0023,0.007
+[H]OC1([H])C2([H])OC([H])([H])C1([H])C([H])([H])O2,0.27301042,0.28285714,0.01061742,0.01443344,0.28210157,0.29550577,0.00539559,0.02100938,0.28210157,0.29550577,0.00539559,0.02100938,0.27582206,0.29240336,0.009,0.0182
+[H]C([H])([H])C12C3([H])C([H])([H])C1([H])C([H])([H])C2([H])C3([H])[H],0.2724368,0.27248986,0.00450042,0.00449661,0.28556787,0.28562738,0.00473057,0.00478467,0.28556787,0.28562738,0.00473057,0.00478467,0.27704214,0.27709726,0.0052,0.0052
+[H]C([H])([H])C12C3([H])OC1([H])C([H])([H])C2([H])C3([H])[H],0.25079556,0.26037954,0.00167177,0.00504061,0.26638071,0.27649877,0.00058869,0.00611008,0.26638071,0.27649877,0.00058869,0.00611008,0.26286792,0.27535167,0.0009,0.0097
+[H]C([H])([H])C12N3C([H])([H])C1([H])OC2([H])C3([H])[H],0.21724372,0.2391273,0.001236,0.005728,0.23116669,0.25473041,9.417e-05,0.00410867,0.23116669,0.25473041,9.417e-05,0.00410867,0.2314105,0.25218857,0.0015,0.0036
+[H]OC12C3([H])C([H])([H])C1([H])C([H])([H])C2([H])C3([H])[H],0.23775422,0.2673013,0.00371654,0.00831737,0.25718327,0.27264699,0.00149292,0.00541512,0.25718327,0.27264699,0.00149292,0.00541512,0.23949535,0.27023249,0.0028,0.0046
+[H]C1=C2C([H])([H])N3C([H])(C1([H])[H])C23C([H])([H])[H],0.16140486,0.18239527,0.0953539,0.02492337,0.1626895,0.18076474,0.07313324,0.0171364,0.1626895,0.18076474,0.07313324,0.0171364,0.1591209,0.18890991,0.0777,0.0206
+[H]C([H])([H])C12C3=NC([H])([H])C1([H])C2([H])O3,0.11862056,0.15297862,0.00940495,0.00556179,0.11715203,0.15597451,0.00849403,0.00386159,0.11715203,0.15597451,0.00849403,0.00386159,0.11791756,0.16214537,0.0095,0.0043
+[H]N([H])C12C3=NC([H])([H])C1([H])C2([H])O3,0.11170582,0.15114391,0.00731196,0.00700535,0.10725654,0.15365016,0.00629617,0.00565157,0.10725654,0.15365016,0.00629617,0.00565157,0.11075879,0.16107964,0.0079,0.0056
+[H]OC12C3=C([H])C([H])([H])C1([H])C2([H])C3([H])[H],0.16586051,0.17966786,0.03718104,0.01244462,0.15484345,0.17156694,0.03930832,0.01184757,0.15484345,0.17156694,0.03930832,0.01184757,0.15511155,0.18313291,0.0566,0.0051
+[H]OC12C3=NC([H])([H])C1([H])C2([H])N3[H],0.12189354,0.14203408,0.00354764,0.00066091,0.11446255,0.13279356,0.00454416,0.00144877,0.11446255,0.13279356,0.00454416,0.00144877,0.11739572,0.14517454,0.0059,0.0012
+[H]OC12C3=NC([H])([H])C1([H])C2([H])O3,0.11447186,0.15374636,0.00764475,0.00534122,0.11138856,0.15568461,0.00744366,0.00358295,0.11138856,0.15568461,0.00744366,0.00358295,0.11375754,0.16272601,0.0084,0.0039
+[H]C1=C([H])C2([H])C3([H])C([H])([H])C1([H])C23C([H])([H])[H],0.22553946,0.24054919,0.06647539,0.00856355,0.22161572,0.23524163,0.06643986,0.00833645,0.22161572,0.23524163,0.06643986,0.00833645,0.21772505,0.24329523,0.0716,0.0085
+[H]C1=C([H])C2([H])C3([H])OC1([H])C32C([H])([H])[H],0.18467033,0.21651258,0.03217837,0.04372905,0.18951326,0.21378203,0.02527925,0.04337413,0.18951326,0.21378203,0.02527925,0.04337413,0.19547334,0.2124552,0.0342,0.0418
+[H]OC12C3([H])C([H])=C([H])C1([H])C2([H])C3([H])[H],0.22431652,0.24774667,0.066488,0.02249589,0.22150429,0.2422081,0.06590979,0.02613203,0.22150429,0.2422081,0.06590979,0.02613203,0.2190811,0.24849894,0.074,0.0241
+[H]OC12C3([H])OC1([H])C2([H])C([H])=C3[H],0.1872614,0.21442036,0.03762229,0.04441938,0.19237239,0.2128411,0.02976804,0.04711385,0.19237239,0.2128411,0.02976804,0.04711385,0.19696536,0.21247725,0.0419,0.0405
+[H]C([H])([H])C12C3([H])C([H])([H])C([H])([H])C1([H])C2([H])C3([H])[H],0.26415042,0.28339843,0.00105134,0.00992085,0.27675934,0.29348683,0.00122934,0.00686691,0.27675934,0.29348683,0.00122934,0.00686691,0.26789891,0.28558268,0.0014,0.0072
+[H]C([H])([H])C12C3([H])OC([H])([H])C1([H])C([H])([H])C32[H],0.24891555,0.26825672,0.01405073,0.00438794,0.26449059,0.28646028,0.0105328,0.00664854,0.26449059,0.28646028,0.0105328,0.00664854,0.26042042,0.2776485,0.011,0.0028
+[H]C([H])([H])C12C3([H])OC([H])([H])C1([H])C2([H])C3([H])[H],0.26232671,0.27561142,0.00096098,0.01479656,0.2744442,0.29135091,0.00149773,0.02095738,0.2744442,0.29135091,0.00149773,0.02095738,0.27118797,0.28363497,0.0023,0.0084
+[H]C([H])([H])C12C3([H])OC1([H])C2([H])C([H])([H])C3([H])[H],0.24455421,0.24773539,0.00306818,0.01111774,0.26239511,0.26553458,0.00136232,0.00761991,0.26239511,0.26553458,0.00136232,0.00761991,0.25436781,0.26256291,0.0013,0.0084
+[H]C([H])([H])C12N3C([H])([H])C1([H])OC([H])([H])C32[H],0.25772817,0.26666607,0.00135221,0.01275438,0.27145743,0.27551493,0.00274027,0.02082746,0.27145743,0.27551493,0.00274027,0.02082746,0.26756816,0.27365018,0.0022,0.0158
+[H]C([H])([H])C12C3([H])OC1([H])C2([H])OC3([H])[H],0.22762729,0.24511074,0.00466348,0.02161899,0.24348006,0.26155757,0.00354622,0.01365595,0.24348006,0.26155757,0.00354622,0.01365595,0.23842962,0.25797291,0.0031,0.0162
+[H]OC12C3([H])C([H])([H])C([H])([H])C1([H])C2([H])C3([H])[H],0.24773327,0.26562341,0.00627434,0.01381098,0.26422732,0.28144069,0.00466849,0.01695487,0.26422732,0.28144069,0.00466849,0.01695487,0.24861654,0.26823333,0.0039,0.0146
+[H]OC12C3([H])OC([H])([H])C1([H])C([H])([H])C32[H],0.23528985,0.26006385,0.01791881,0.00175585,0.25206574,0.2702599,0.01465904,0.00276572,0.25206574,0.2702599,0.01465904,0.00276572,0.24065663,0.26854202,0.0111,0.0036
+[H]OC12C3([H])OC([H])([H])C1([H])C2([H])C3([H])[H],0.24523574,0.26634988,0.00347624,0.00485649,0.26087812,0.27438207,0.0034134,0.00067644,0.26087812,0.27438207,0.0034134,0.00067644,0.24758021,0.27431901,0.0031,0.0013
+[H]OC12C3([H])OC1([H])C2([H])C([H])([H])C3([H])[H],0.23732809,0.24826343,0.00891914,0.00802368,0.25232603,0.26418305,0.00286917,0.00992055,0.25232603,0.26418305,0.00286917,0.00992055,0.24307841,0.25621262,0.0048,0.0052
+[H]OC12C3([H])OC([H])([H])C1([H])N([H])C32[H],0.22694901,0.23134276,0.03123731,0.00627773,0.24022895,0.2486929,0.02555825,0.00635493,0.24022895,0.2486929,0.02555825,0.00635493,0.23365589,0.23741167,0.0245,0.0052
+[H]OC12C3([H])OC1([H])C2([H])OC3([H])[H],0.2269584,0.23722713,0.0133111,0.03206736,0.2408053,0.25206132,0.00646139,0.0314455,0.2408053,0.25206132,0.00646139,0.0314455,0.23701477,0.24476888,0.009,0.0217
+[H]C1=C([H])C([H])([H])C([H])=C([H])C([H])([H])C([H])=C1[H],0.18940581,0.20228326,0.15322719,0.00868806,0.1761241,0.17888999,0.12483711,0.00720277,0.1761241,0.17888999,0.12483711,0.00720277,0.17611012,0.19444803,0.1313,0.0077
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+[H]C([H])([H])C([H])([H])C1([H])OC2([H])C([H])([H])OC21[H],0.24869015,0.26237017,0.00325455,0.00012351,0.26410187,0.27763621,0.00136901,0.0011992,0.26410187,0.27763621,0.00136901,0.0011992,0.25914889,0.27293356,0.0022,0.0001
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+[H]OC([H])([H])C1([H])N([H])C2([H])C([H])([H])OC12[H],0.23818321,0.25027093,0.0022881,0.00381819,0.24989447,0.26217375,0.00046878,0.00065251,0.24989447,0.26217375,0.00046878,0.00065251,0.24064928,0.25999045,0.002,0.0019
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+[H]C1=C([H])C2([H])C([H])([H])C([H])=C([H])C2([H])C1([H])[H],0.26587325,0.26863916,0.02347334,0.0079856,0.2390972,0.23960806,0.00193177,0.00051966,0.2390972,0.23960806,0.00193177,0.00051966,0.2504981,0.25880712,0.0255,0.0385
+[H]C1=NC2([H])C([H])([H])C([H])=C([H])C2([H])O1,0.23918576,0.24527633,0.01059793,0.00411795,0.22122951,0.23552529,0.00184824,0.00500729,0.22122951,0.23552529,0.00184824,0.00500729,0.23765054,0.23985182,0.0085,0.0016
+[H]C1([H])C2=C(C([H])([H])C1([H])[H])C([H])([H])C([H])([H])C2([H])[H],0.24323459,0.27226425,0.00914635,0.0100372,0.24802019,0.25392525,0.28848767,0.02148217,0.24802019,0.25392525,0.28848767,0.02148217,0.23672078,0.24558472,0.0092,0.2705
+[H]C1([H])OC([H])([H])C2=C1C([H])([H])C([H])([H])C2([H])[H],0.24429003,0.24947133,0.12442633,0.02685172,0.22877217,0.25839187,0.14139793,0.03590275,0.22877217,0.25839187,0.14139793,0.03590275,0.24041776,0.24365538,0.2328,0.0214
+[H]C1=C2C(=C([H])C([H])([H])C2([H])[H])C([H])([H])C1([H])[H],0.20969417,0.23877269,0.4754668,0.0,0.2005995,0.23584748,0.44738568,0.0,0.2005995,0.23584748,0.44738568,0.0,0.19745413,0.23186987,0.4486,0.0
+[H]C1=C2C(=NC([H])([H])C2([H])[H])OC1([H])[H],0.20007352,0.20760414,0.00191127,0.24677445,0.19118661,0.20039429,0.00139003,0.25006617,0.19118661,0.20039429,0.00139003,0.25006617,0.20521191,0.20715227,0.0019,0.3208
+[H]C1=C([H])C2([H])C(=C([H])C([H])([H])C2([H])[H])C1([H])[H],0.24439186,0.25228377,0.05038017,0.09073803,0.2210663,0.23361751,0.02458022,0.03630618,0.2210663,0.23361751,0.02458022,0.03630618,0.23642311,0.24050229,0.0907,0.1087
+[H]C1=NC2([H])C(=NC([H])([H])C2([H])[H])N1[H],0.20279248,0.21381392,0.00290848,0.11732849,0.19604299,0.21063413,0.0011003,0.0902004,0.19604299,0.21063413,0.0011003,0.0902004,0.20343324,0.21356135,0.0014,0.0988
+[H]C1=NC([H])([H])C2=NC([H])([H])C([H])([H])N12,0.1928205,0.21865548,0.196788,0.01227039,0.19772634,0.21211737,0.17764783,0.01532869,0.19772634,0.21211737,0.17764783,0.01532869,0.19658684,0.21673282,0.1784,0.011
+[H]C1=C2C([H])([H])C([H])=C([H])C2([H])OC1([H])[H],0.22784021,0.23558581,0.04571956,0.00545877,0.21371869,0.219077,0.00606221,0.05486255,0.21371869,0.219077,0.00606221,0.05486255,0.2327445,0.23333249,0.113,0.0184
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+[H]C1=C([H])C([H])([H])C2([H])OC([H])([H])C([H])=C12,0.19932751,0.21961688,0.19533545,0.14426976,0.18380379,0.2083574,0.16666472,0.13661635,0.18380379,0.2083574,0.16666472,0.13661635,0.19329043,0.22593853,0.3146,0.0417
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+[H]C([H])([H])OC1=NC([H])([H])C2([H])N1C2([H])[H],0.23850897,0.26807798,0.02088381,0.08296857,0.23101026,0.26276031,0.0200714,0.08464798,0.23101026,0.26276031,0.0200714,0.08464798,0.23546763,0.26330157,0.0208,0.0915
+[H]OC([H])([H])C1=C([H])C([H])([H])C2([H])N([H])C12[H],0.23283771,0.25431724,0.00869971,0.04680668,0.21852213,0.24552313,0.00724722,0.18709212,0.21852213,0.24552313,0.00724722,0.18709212,0.23087396,0.24436096,0.0288,0.1657
+[H]OC([H])([H])C1=C([H])C([H])([H])C2([H])OC12[H],0.22985549,0.25152332,0.0173775,0.12476031,0.22565188,0.2399654,0.0148594,0.14376247,0.22565188,0.2399654,0.0148594,0.14376247,0.23444232,0.24272562,0.1314,0.0294
+[H]OC([H])([H])C1=C([H])C([H])([H])N2C([H])([H])C12[H],0.21664779,0.25869467,0.05419966,0.00645315,0.207473,0.25324803,0.05722873,0.0044297,0.207473,0.25324803,0.05722873,0.0044297,0.21818442,0.25203055,0.0857,0.0022
+[H]C1=C([H])C2([H])C([H])([H])C2([H])C1([H])C([H])([H])C([H])([H])[H],0.24002866,0.26738411,0.13671575,0.03371117,0.23281548,0.25663064,0.1409674,0.03422843,0.23281548,0.25663064,0.1409674,0.03422843,0.22994788,0.26437832,0.1491,0.0282
+[H]C1=C([H])C([H])(C([H])([H])C([H])([H])[H])C2([H])N([H])C12[H],0.22203875,0.24700483,0.01114152,0.01915413,0.20889685,0.24327172,0.00722569,0.17349431,0.20889685,0.24327172,0.00722569,0.17349431,0.22113172,0.24024504,0.0194,0.1686
+[H]C1=C([H])C([H])(C([H])([H])C([H])([H])[H])C2([H])OC12[H],0.21571281,0.24395994,0.01147931,0.10447199,0.21280769,0.23567722,0.00539846,0.10063094,0.21280769,0.23567722,0.00539846,0.10063094,0.22580255,0.23341334,0.0309,0.1044
+[H]C1=C([H])C2([H])C([H])([H])C2([H])C1([H])OC([H])([H])[H],0.23099814,0.23831218,0.04000885,0.08189894,0.21971108,0.22758316,0.01424057,0.10468631,0.21971108,0.22758316,0.01424057,0.10468631,0.22534319,0.23862072,0.1203,0.0091
+[H]C1=C([H])C2([H])N([H])C2([H])C1([H])OC([H])([H])[H],0.21187912,0.23736862,0.00515097,0.01120402,0.19648917,0.22183253,0.00403892,0.00620353,0.19648917,0.22183253,0.00403892,0.00620353,0.21142989,0.23582777,0.0119,0.0737
+[H]C1=C([H])C2([H])OC2([H])C1([H])OC([H])([H])[H],0.20682156,0.23210674,0.00213171,0.039905,0.19897412,0.22026456,0.00019696,0.01211423,0.19897412,0.22026456,0.00019696,0.01211423,0.21480348,0.22825741,0.0001,0.112
+[H]OC([H])([H])C1([H])C([H])=C([H])C2([H])C([H])([H])C12[H],0.24400543,0.26499207,0.13967779,0.00107207,0.23612973,0.25830125,0.14403548,0.00199677,0.23612973,0.25830125,0.14403548,0.00199677,0.23308627,0.26234241,0.1497,0.0007
+[H]OC([H])([H])C1([H])C([H])=C([H])C2([H])N1C2([H])[H],0.20731008,0.26766927,0.04083379,0.02814554,0.20062278,0.24057142,0.04407074,0.01160084,0.20062278,0.24057142,0.04407074,0.01160084,0.21063243,0.26196022,0.0607,0.0871
+[H]OC([H])([H])C1([H])C([H])=C([H])C2([H])N([H])C21[H],0.22031758,0.24800962,0.01094811,0.14067808,0.20593882,0.23472005,0.00837428,0.12562423,0.20593882,0.23472005,0.00837428,0.12562423,0.21983079,0.23629816,0.0146,0.1589
+[H]OC([H])([H])C1([H])C([H])=C([H])C2([H])OC21[H],0.21999555,0.24701746,0.01124603,0.10855535,0.21631176,0.23828819,0.00480593,0.10318475,0.21631176,0.23828819,0.00480593,0.10318475,0.22905855,0.23611074,0.0402,0.0945
+[H]C([H])([H])C([H])([H])C1([H])C([H])([H])C([H])([H])C2([H])C([H])([H])C12[H],0.29011705,0.30371483,0.00862377,0.00141839,0.29457637,0.30790233,0.00950377,0.00044103,0.29457637,0.30790233,0.00950377,0.00044103,0.28792361,0.30134447,0.0068,0.0005
+[H]C([H])([H])C([H])([H])C1([H])C([H])([H])C([H])([H])C2([H])OC21[H],0.28335685,0.29572344,0.01717089,0.03413732,0.29853795,0.31074839,0.00291184,0.00127811,0.29853795,0.31074839,0.00291184,0.00127811,0.2982465,0.30875681,0.0007,0.0193
+[H]C([H])([H])C([H])([H])C1([H])C([H])([H])OC2([H])C([H])([H])C21[H],0.25691379,0.26350481,0.00433138,0.00370973,0.26315286,0.27338488,0.00478183,0.00201154,0.26315286,0.27338488,0.00478183,0.00201154,0.2641762,0.27193766,0.0036,0.002
+[H]N1C2([H])C([H])([H])OC([H])(C([H])([H])C([H])([H])[H])C12[H],0.24616494,0.27113958,0.00704464,0.02735843,0.25584439,0.27811201,0.00469042,0.02321039,0.25584439,0.27811201,0.00469042,0.02321039,0.24729724,0.28199962,0.0051,0.0255
+[H]C([H])([H])OC1([H])C([H])([H])C([H])([H])C2([H])C([H])([H])C12[H],0.26719149,0.29267415,0.02579257,0.00120264,0.27670917,0.30090039,0.02451845,0.00456445,0.27670917,0.30090039,0.02451845,0.00456445,0.27516792,0.29572917,0.0268,0.0008
+[H]N1C2([H])C([H])([H])C([H])([H])C([H])(OC([H])([H])[H])C12[H],0.24611492,0.26861739,0.00453065,0.02465143,0.25455812,0.27819319,0.0028013,0.0307216,0.25455812,0.27819319,0.0028013,0.0307216,0.24814614,0.27560157,0.0035,0.0245
+[H]C([H])([H])OC1([H])C([H])([H])C([H])([H])N2C([H])([H])C21[H],0.25972468,0.27136145,0.00148208,0.01302668,0.26612432,0.27749778,0.0010231,0.00782864,0.26612432,0.27749778,0.0010231,0.00782864,0.2667413,0.27787635,0.0012,0.0096
+[H]C([H])([H])OC1([H])C([H])([H])OC2([H])C([H])([H])C12[H],0.26187666,0.26994228,0.00951129,0.01150557,0.26590935,0.27979774,0.01293549,0.00898574,0.26590935,0.27979774,0.01293549,0.00898574,0.26821495,0.27661217,0.0076,0.0148
+[H]C([H])([H])OC1([H])OC([H])([H])C2([H])C([H])([H])C12[H],0.28645179,0.29738036,0.03665486,0.04412469,0.29678656,0.30450042,0.03873436,0.01746861,0.29678656,0.30450042,0.03873436,0.01746861,0.29460832,0.30185161,0.0411,0.0255
+[H]C([H])([H])OC1([H])OC([H])([H])C2([H])OC12[H],0.283303,0.29204163,0.00250181,0.05258308,0.28867672,0.30383395,0.00023805,0.06017653,0.28867672,0.30383395,0.00023805,0.06017653,0.29021677,0.30148779,0.0004,0.0584
+[H]OC([H])([H])C1([H])C([H])([H])C([H])([H])C2([H])C([H])([H])C12[H],0.26460036,0.29529215,0.00050661,0.00832754,0.27805689,0.2987307,0.00101825,0.00839007,0.27805689,0.2987307,0.00101825,0.00839007,0.26211456,0.2917088,0.0001,0.0061
+[H]OC([H])([H])C1([H])N2C([H])([H])C2([H])C([H])([H])C1([H])[H],0.25887957,0.26755738,0.00589979,0.01220152,0.26752335,0.27565229,0.00182201,0.00843286,0.26752335,0.27565229,0.00182201,0.00843286,0.26460617,0.27122472,0.005,0.0142
+[H]OC([H])([H])C1([H])C([H])([H])C([H])([H])C2([H])N([H])C21[H],0.24475996,0.26485456,0.00628649,0.0007265,0.25509306,0.27769418,0.00479726,0.00175592,0.25509306,0.27769418,0.00479726,0.00175592,0.24635278,0.26215499,0.0044,0.0002
+[H]OC([H])([H])C1([H])C([H])([H])C([H])([H])C2([H])OC21[H],0.26701929,0.28853396,0.00058171,0.02351509,0.28018816,0.3057876,0.00095896,0.00346747,0.28018816,0.3057876,0.00095896,0.00346747,0.26424235,0.30225218,0.0002,0.0005
+[H]OC([H])([H])C1([H])C([H])([H])C([H])([H])N2C([H])([H])C21[H],0.25936524,0.26603861,0.00143816,0.00088076,0.26810002,0.27595123,0.00044069,0.00650621,0.26810002,0.27595123,0.00044069,0.00650621,0.26360291,0.26846485,0.0002,0.0004
+[H]OC([H])([H])C1([H])C([H])([H])OC2([H])C([H])([H])C21[H],0.25939403,0.26456047,0.0052594,0.00169211,0.26482217,0.27304629,0.00283177,0.00339127,0.26482217,0.27304629,0.00283177,0.00339127,0.26403288,0.26588137,0.0003,0.0035
+[H]OC([H])([H])C1([H])OC([H])([H])C2([H])C([H])([H])C12[H],0.27721926,0.28812121,0.03502543,0.01001765,0.28297335,0.30072028,0.02205051,0.0143236,0.28297335,0.30072028,0.02205051,0.0143236,0.27948964,0.29072759,0.0161,0.0166
+[H]OC([H])([H])C1([H])OC([H])([H])C2([H])N([H])C12[H],0.24807668,0.2751406,0.00825066,0.02061679,0.25462476,0.28029976,0.00450227,0.02027706,0.25462476,0.28029976,0.00450227,0.02027706,0.24890318,0.27859664,0.0059,0.0096
+[H]OC([H])([H])C1([H])OC([H])([H])C2([H])OC12[H],0.28145837,0.29073646,0.01161417,0.0244184,0.29098532,0.30045821,0.01006874,0.00374248,0.29098532,0.30045821,0.01006874,0.00374248,0.28113601,0.29677285,0.0063,0.021
+[H]C1=C([H])C([H])([H])C2([H])C([H])(C([H])([H])[H])C2([H])C1([H])[H],0.26771993,0.27532738,0.00205465,0.14870194,0.25802184,0.26621357,0.10854445,0.00188928,0.25802184,0.26621357,0.10854445,0.00188928,0.25907539,0.26098636,0.0014,0.2049
+[H]C1=NC([H])([H])C2([H])C([H])(O1)C2([H])C([H])([H])[H],0.23526058,0.25889797,0.0057562,0.08280618,0.22532697,0.25634552,0.00571267,0.0669859,0.22532697,0.25634552,0.00571267,0.0669859,0.22616637,0.25802804,0.0047,0.0763
+[H]OC1([H])C2([H])C([H])([H])C([H])=C([H])C([H])([H])C12[H],0.24798164,0.24839507,0.00367238,0.01608096,0.22152052,0.24470741,0.01011131,0.08242317,0.22152052,0.24470741,0.01011131,0.08242317,0.24957569,0.25165203,0.0105,0.0006
+[H]OC1([H])C2([H])OC([H])=NC([H])([H])C12[H],0.23499689,0.26189443,0.00571684,0.02139891,0.22459592,0.25862216,0.00579184,0.0527107,0.22459592,0.25862216,0.00579184,0.0527107,0.22534319,0.26186099,0.0048,0.0509
+[H]C1=NC2([H])C([H])(C([H])([H])[H])C2([H])C([H])([H])O1,0.2209762,0.2504785,0.0151408,0.07342171,0.21087301,0.24789093,0.01130445,0.09731532,0.21087301,0.24789093,0.01130445,0.09731532,0.2139509,0.24687462,0.0129,0.0909
+[H]C1=C([H])C2([H])C([H])(OC1([H])[H])C2([H])C([H])([H])[H],0.22873841,0.24284362,0.05535155,0.02912767,0.22045259,0.23110593,0.06073097,0.01621238,0.22045259,0.23110593,0.06073097,0.01621238,0.22756652,0.24634543,0.1128,0.0106
+[H]OC1([H])C2([H])C([H])=C([H])C([H])([H])C([H])([H])C12[H],0.23109859,0.24482258,0.09219052,0.04321545,0.21579009,0.23050623,0.06087723,0.060988,0.21579009,0.23050623,0.06087723,0.060988,0.22862858,0.24095798,0.1502,0.0052
+[H]OC1([H])C2([H])OC([H])([H])C([H])=C([H])C12[H],0.22114608,0.25001771,0.09373921,0.01351759,0.20844391,0.23811309,0.08694827,0.00933976,0.20844391,0.23811309,0.08694827,0.00933976,0.21956252,0.2504246,0.119,0.0145
+[H]C([H])([H])C1([H])C2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C12[H],0.27474299,0.27700131,0.00086068,0.0046207,0.27939512,0.28225964,0.00106109,0.00389916,0.27939512,0.28225964,0.00106109,0.00389916,0.27277187,0.27559054,0.001,0.0033
+[H]C([H])([H])C1([H])C2([H])OC([H])([H])C([H])([H])C([H])([H])C21[H],0.24467766,0.26660495,0.0057585,0.00430759,0.25275078,0.27297786,0.00516997,0.00403515,0.25275078,0.27297786,0.00516997,0.00403515,0.25181373,0.27315039,0.0051,0.0047
+[H]C([H])([H])C1([H])C2([H])C([H])([H])OC([H])([H])C([H])([H])C12[H],0.2650363,0.28460512,0.02537735,0.00148647,0.273765,0.28793865,0.01560626,0.00095673,0.273765,0.28793865,0.01560626,0.00095673,0.27219858,0.28135284,0.0153,0.0011
+[H]C([H])([H])C1([H])N2C([H])([H])C([H])([H])OC([H])([H])C21[H],0.24250647,0.26397693,0.01398839,0.00573803,0.25258409,0.27211712,0.009151,0.00934435,0.25258409,0.27211712,0.009151,0.00934435,0.2506157,0.27040521,0.01,0.0068
+[H]C1([H])OC([H])([H])C2([H])C([H])(O1)C2([H])C([H])([H])[H],0.2694571,0.28808277,0.01154494,0.01434903,0.27500684,0.29360699,0.01232757,0.002908,0.27500684,0.29360699,0.01232757,0.002908,0.27242275,0.2874863,0.0115,0.0008
+[H]C([H])([H])C1([H])C2([H])OC([H])([H])C([H])([H])OC21[H],0.24168434,0.26697743,0.00217916,0.00981373,0.25126429,0.27796343,0.00609791,0.01093352,0.25126429,0.27796343,0.00609791,0.01093352,0.24803957,0.27330841,0.0037,0.0082
+[H]C([H])([H])N1C2([H])C([H])([H])OC([H])([H])C([H])([H])C12[H],0.24469636,0.27090938,0.03048154,0.00829335,0.25309367,0.27755694,0.02834555,0.02397621,0.25309367,0.27755694,0.02834555,0.02397621,0.25246787,0.27609033,0.0223,0.0084
+[H]OC1([H])C2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C12[H],0.25125377,0.27511128,0.00365106,0.00384522,0.26102921,0.28077902,0.00119074,0.00278543,0.26102921,0.28077902,0.00119074,0.00278543,0.25038418,0.27408382,0.0024,0.0025
+[H]OC1([H])C2([H])C([H])([H])OC([H])([H])C([H])([H])C12[H],0.25272729,0.27810707,0.0080713,0.01397717,0.2535022,0.28788694,0.00392187,0.01593198,0.2535022,0.28788694,0.00392187,0.01593198,0.25488965,0.280537,0.0046,0.0096
+[H]OC1([H])C2([H])OC([H])([H])OC([H])([H])C12[H],0.25370996,0.27587661,0.00413115,0.01194886,0.25630077,0.28804223,0.00656567,0.00850494,0.25630077,0.28804223,0.00656567,0.00850494,0.25553276,0.27708991,0.0043,0.011
+[H]OC1([H])C2([H])OC([H])([H])C([H])([H])N([H])C12[H],0.21878669,0.23475018,0.00228762,0.00226409,0.22450205,0.24624968,0.00239507,0.0008939,0.22450205,0.24624968,0.00239507,0.0008939,0.22438771,0.23921238,0.0015,0.0018
+[H]C1=C([H])C2([H])N(C1=O)C([H])([H])C2([H])[H],0.16856066,0.18665992,0.00337354,0.06655347,0.16254842,0.18616038,0.00111341,0.04558337,0.16254842,0.18616038,0.00111341,0.04558337,0.17310402,0.1976783,0.0014,0.0536
+[H]C1=C([H])C2([H])C([H])([H])OC2([H])C1=O,0.13199727,0.20476182,0.00119695,0.01112993,0.12514711,0.18635978,0.00110329,0.00516551,0.12514711,0.18635978,0.00110329,0.00516551,0.13380429,0.20879497,0.0008,0.0094
+[H]C1=C([H])[N+]2([H])[C-](C1=O)C([H])([H])C2([H])[H],0.12078386,0.14111752,0.04264162,0.00590379,0.11869281,0.13527155,0.02918054,0.00675926,0.11869281,0.13527155,0.02918054,0.00675926,0.13027636,0.15114263,0.0344,0.0059
+[H]N=C1N2C(=NC1([H])[H])C([H])([H])C2([H])[H],0.20372032,0.20809003,0.10898588,0.06061639,0.19966104,0.21013342,0.00285059,0.11542666,0.19966104,0.21013342,0.00285059,0.11542666,0.20761164,0.21120572,0.026,0.1124
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+[H]C1=C2N(C(=O)C1([H])[H])C([H])([H])C2([H])[H],0.19261917,0.19924189,0.13259671,0.00123009,0.19386859,0.19477846,0.00142808,0.09190102,0.19386859,0.19477846,0.00142808,0.09190102,0.19467955,0.19970686,0.1047,0.0011
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+[H]C1([H])OC(=O)C2([H])C([H])([H])C([H])([H])C12[H],0.21307564,0.27986175,0.00073926,0.10066913,0.20758569,0.28176908,0.00106711,0.05271458,0.20758569,0.28176908,0.00106711,0.05271458,0.20865532,0.28656021,0.0007,0.0759
+[H]C1([H])OC(=O)N2C([H])([H])C([H])([H])C21[H],0.2487198,0.25837776,0.00025465,0.02073596,0.24288832,0.26521029,6.19e-05,0.06659201,0.24288832,0.26521029,6.19e-05,0.06659201,0.24254922,0.26417988,0.0001,0.0571
+[H]N1C([H])([H])C2([H])C([H])([H])OC(=O)C12[H],0.20174667,0.2352886,0.00011174,0.00060786,0.19291492,0.22787911,0.00077555,0.00124252,0.19291492,0.22787911,0.00077555,0.00124252,0.19785837,0.23292457,0.0002,0.0006
+[H]C1([H])OC(=O)C2([H])OC([H])([H])C12[H],0.19547153,0.24524866,0.00075591,0.00561956,0.18940444,0.2374276,0.00129925,0.00501495,0.18940444,0.2374276,0.00129925,0.00501495,0.19266936,0.24603673,0.0005,0.0037
+[H]C1([H])OC(=O)C2([H])C([H])([H])OC12[H],0.21350799,0.2539302,0.00047196,0.00305317,0.20740257,0.24332374,0.0009078,0.00433262,0.20740257,0.24332374,0.0009078,0.00433262,0.20879129,0.26100841,0.0005,0.0034
+[H]C([H])([H])C1=C2C([H])([H])C([H])([H])C2([H])OC1([H])[H],0.22228712,0.24620454,0.10625178,0.04031587,0.21401608,0.24018687,0.1413238,0.10914705,0.21401608,0.24018687,0.1413238,0.10914705,0.22210925,0.24638585,0.2263,0.0177
+[H]C1=C(C([H])([H])[H])C2([H])C([H])([H])C([H])([H])C2([H])C1([H])[H],0.26286756,0.26562267,0.25809551,0.00485332,0.25181905,0.26866012,0.26710188,0.01078299,0.25181905,0.26866012,0.26710188,0.01078299,0.24870473,0.25855723,0.269,0.0048
+[H]C1=C(C([H])([H])[H])C2([H])OC([H])([H])C2([H])C1([H])[H],0.23199013,0.26447341,0.01171299,0.18969774,0.22287975,0.25537581,0.00578083,0.23568097,0.22287975,0.25537581,0.00578083,0.23568097,0.23951373,0.25176228,0.02,0.2238
+[H]C1=C(C([H])([H])[H])C2([H])C([H])([H])OC2([H])C1([H])[H],0.25107574,0.2673834,0.01246277,0.04591723,0.23713461,0.25612616,0.00944463,0.29106428,0.23713461,0.25612616,0.00944463,0.29106428,0.25161528,0.26177647,0.2878,0.0043
+[H]C1=C([H])C2([H])C([H])([H])C([H])([H])C2([H])C1([H])C([H])([H])[H],0.25772751,0.2753341,0.21055223,0.01618825,0.2477171,0.27090018,0.19490892,0.00191448,0.2477171,0.27090018,0.19490892,0.00191448,0.24601101,0.2697474,0.2199,0.0114
+[H]C1=C([H])C([H])(C([H])([H])[H])C2([H])C([H])([H])OC12[H],0.22424606,0.2618045,0.01213006,0.16792589,0.21449125,0.25216141,0.00563027,0.15408656,0.21449125,0.25216141,0.00563027,0.15408656,0.23288782,0.25141316,0.0092,0.2017
+[H]OC1([H])C([H])=C([H])C2([H])C([H])([H])C([H])([H])C12[H],0.2385708,0.26358653,0.0358943,0.15288197,0.22732765,0.25111185,0.02962437,0.12925216,0.22732765,0.25111185,0.02962437,0.12925216,0.23633859,0.25522039,0.0854,0.1128
+[H]OC1([H])C([H])=C([H])C2([H])C([H])([H])OC12[H],0.23527554,0.26091025,0.01514494,0.00924567,0.22077748,0.24717032,0.00856862,0.00789326,0.22077748,0.24717032,0.00856862,0.00789326,0.2385509,0.25359974,0.0292,0.1602
+[H]OC1([H])C([H])=C([H])C2([H])OC([H])([H])C12[H],0.22073099,0.24008287,0.01459543,0.02828501,0.20926451,0.2265692,0.00693006,0.01868186,0.20926451,0.2265692,0.00693006,0.01868186,0.22831621,0.23992165,0.0092,0.0544
+[H]C1=C2C([H])([H])C([H])([H])C2([H])C([H])(C([H])([H])[H])C1([H])[H],0.24440484,0.26184573,0.19468446,0.01549712,0.23611411,0.2678785,0.20207125,0.02245919,0.23611411,0.2678785,0.20207125,0.02245919,0.23354931,0.25843228,0.2091,0.0155
+[H]C1=C2C([H])([H])OC2([H])C([H])(C([H])([H])[H])C1([H])[H],0.22059013,0.2399816,0.0049289,0.12616395,0.21878411,0.2368205,0.03264575,0.09655057,0.21878411,0.2368205,0.03264575,0.09655057,0.22568496,0.24271459,0.1198,0.0279
+[H]C([H])([H])C1([H])C([H])([H])N=C2OC([H])([H])C21[H],0.22701818,0.25061483,0.00298964,0.07074801,0.2213331,0.25432538,0.00310759,0.0771465,0.2213331,0.25432538,0.00310759,0.0771465,0.22323745,0.25182843,0.0054,0.0794
+[H]OC1([H])C([H])([H])N=C2N([H])C([H])([H])C21[H],0.2176639,0.23462822,0.01860274,0.07415479,0.21666228,0.24014286,0.00797263,0.09440371,0.21666228,0.24014286,0.00797263,0.09440371,0.21693127,0.23531696,0.018,0.0566
+[H]OC1([H])C([H])([H])N=C2OC([H])([H])C21[H],0.22229967,0.24658349,0.00424495,0.09522549,0.21677393,0.25026631,0.0027375,0.08486603,0.21677393,0.25026631,0.0027375,0.08486603,0.21916195,0.24808,0.0045,0.091
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+[H]C([H])([H])C1([H])C([H])([H])C([H])([H])C2([H])C([H])([H])OC12[H],0.25844392,0.26895074,0.00312309,0.02830826,0.27274608,0.28597526,0.00908881,0.01994732,0.27274608,0.28597526,0.00908881,0.01994732,0.26821495,0.28398409,0.0021,0.0335
+[H]C([H])([H])C1([H])C([H])([H])C([H])([H])C2([H])OC([H])([H])C21[H],0.26263076,0.26928675,0.00668242,0.01580793,0.27488093,0.28359241,0.01930127,0.00452439,0.27488093,0.28359241,0.01930127,0.00452439,0.27225738,0.28306903,0.0035,0.0233
+[H]C([H])([H])C1([H])C([H])([H])OC2([H])C([H])([H])C([H])([H])C21[H],0.26243445,0.27374586,0.01322255,0.00862831,0.27038477,0.28304886,0.01255468,0.00690296,0.27038477,0.28304886,0.01255468,0.00690296,0.27335986,0.28403554,0.0113,0.0078
+[H]C([H])([H])C1([H])OC([H])([H])C2([H])C([H])([H])C([H])([H])C12[H],0.26726208,0.29077411,0.04447796,0.02626319,0.27854896,0.30373801,0.03520396,0.01989752,0.27854896,0.30373801,0.03520396,0.01989752,0.27963297,0.302322,0.0382,0.0184
+[H]C([H])([H])C1([H])OC([H])([H])C2([H])C([H])([H])OC12[H],0.25941352,0.2713944,0.00161861,0.05702402,0.27562355,0.28492736,0.00506783,0.03350703,0.27562355,0.28492736,0.00506783,0.03350703,0.26871842,0.28468232,0.0012,0.0515
+[H]C([H])([H])C1([H])OC([H])([H])C2([H])OC([H])([H])C12[H],0.26396714,0.26911258,0.00348878,0.03715943,0.27801821,0.28085096,0.00904995,0.01794195,0.27801821,0.28085096,0.00904995,0.01794195,0.27279759,0.28169093,0.0006,0.0347
+[H]OC1([H])C([H])([H])C([H])([H])C2([H])C([H])([H])C([H])([H])C12[H],0.25983136,0.29597035,0.00498169,0.00839824,0.2728829,0.29505703,0.00371427,0.00470937,0.2728829,0.29505703,0.00371427,0.00470937,0.260233,0.29672875,0.0033,0.0071
+[H]OC1([H])C([H])([H])C([H])([H])C2([H])C([H])([H])OC12[H],0.25217739,0.27306994,0.00041102,0.02256638,0.26572325,0.28064535,0.00106348,0.01879022,0.26572325,0.28064535,0.00106348,0.01879022,0.26015215,0.2845978,0.0009,0.0248
+[H]OC1([H])C([H])([H])OC2([H])C([H])([H])C([H])([H])C12[H],0.25491996,0.26851377,0.00309763,0.00774573,0.26538503,0.27530837,0.00589177,0.00566187,0.26538503,0.27530837,0.00589177,0.00566187,0.25783327,0.27658277,0.003,0.0061
+[H]OC1([H])C([H])([H])OC2([H])C([H])([H])OC12[H],0.24868481,0.26329444,0.00059763,0.00795462,0.257346,0.27251199,0.00070027,0.00973444,0.257346,0.27251199,0.00070027,0.00973444,0.2535483,0.26778866,0.0009,0.0046
+[H]C1=NC2([H])C([H])([H])C2([H])N=C([H])N1[H],0.1748963,0.22029313,1.3e-07,0.09288695,0.16333362,0.20606527,0.00024511,0.00732656,0.16333362,0.20606527,0.00024511,0.00732656,0.17135475,0.2096696,0.0,0.0065
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+[H]C1=C([H])C([H])([H])C2([H])C([H])([H])C2([H])C([H])=C1[H],0.18195678,0.23651832,0.12813468,0.03270792,0.17051346,0.22559952,0.11372197,0.02222609,0.17051346,0.22559952,0.11372197,0.02222609,0.17155688,0.23464812,0.1195,0.0145
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+[H]OC1([H])C2([H])C([H])=C([H])C3([H])C1([H])C23[H],0.22040008,0.24622452,0.04998785,0.02069309,0.212289,0.23851886,0.0399874,0.0386101,0.212289,0.23851886,0.0399874,0.0386101,0.21381125,0.24895463,0.0619,0.0198
+[H]OC1([H])C2([H])C([H])=C([H])C3([H])N2C31[H],0.19174151,0.24051173,0.01965267,0.01173596,0.18620565,0.24046196,0.019953,0.02877797,0.18620565,0.24046196,0.019953,0.02877797,0.19284943,0.24333566,0.0283,0.0097
+[H]C1=C2C([H])(C([H])([H])[H])C3([H])C2([H])C3([H])C1([H])[H],0.17791898,0.20437084,0.0568297,0.00088853,0.16727149,0.19964489,0.06095298,0.00092013,0.16727149,0.19964489,0.06095298,0.00092013,0.16387994,0.20868839,0.0652,0.0011
+[H]C1=C2C([H])(C([H])([H])[H])N3C2([H])C3([H])C1([H])[H],0.16150576,0.18584124,0.08948804,0.02231972,0.16409356,0.18271037,0.06899597,0.01575221,0.16409356,0.18271037,0.06899597,0.01575221,0.16116049,0.19027331,0.0726,0.0181
+[H]OC1([H])C2=C([H])C([H])([H])C3([H])C2([H])C13[H],0.17857852,0.21285998,0.05337164,0.00116928,0.16771535,0.2069666,0.05737091,0.02048394,0.16771535,0.2069666,0.05737091,0.02048394,0.16413351,0.21620363,0.0646,0.0006
+[H]OC1([H])C2=C([H])C([H])([H])N3C2([H])C31[H],0.15376081,0.190426,0.0156388,0.05593437,0.14902379,0.18397624,0.02137489,0.05408734,0.14902379,0.18397624,0.02137489,0.05408734,0.15056566,0.19300378,0.0383,0.0407
+[H]C([H])([H])C1([H])C2([H])OC([H])([H])C3([H])C2([H])C13[H],0.26423765,0.27972868,0.00575338,0.02094272,0.2737529,0.29035154,0.00610117,0.02346776,0.2737529,0.29035154,0.00610117,0.02346776,0.27411322,0.28944504,0.0073,0.0153
+[H]C([H])([H])C1([H])N2C3([H])C([H])([H])OC1([H])C23[H],0.25871614,0.26385577,0.01733274,0.02148093,0.26941921,0.27228977,0.01698368,0.02544946,0.26941921,0.27228977,0.01698368,0.02544946,0.2681635,0.27006712,0.0203,0.0159
+[H]C([H])([H])N1C2([H])C([H])([H])OC3([H])C1([H])C32[H],0.22185937,0.23378715,0.00806373,0.00345187,0.23661388,0.24967955,0.00788996,0.00305183,0.23661388,0.24967955,0.00788996,0.00305183,0.23003975,0.24561044,0.0056,0.0029
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+[H]N1C([H])([H])C12C([H])([H])C([H])([H])C21N([H])C1([H])[H],0.23173796,0.25862535,0.00699675,0.02775931,0.23851846,0.26276451,0.00416072,0.01939189,0.23851846,0.26276451,0.00416072,0.01939189,0.23375143,0.25953844,0.0056,0.0202
+[H]N1C([H])([H])C12C([H])([H])C([H])([H])C21OC1([H])[H],0.26756212,0.27886112,0.00409268,0.05525719,0.26642033,0.27691453,0.0573009,0.00836118,0.26642033,0.27691453,0.0573009,0.00836118,0.26867799,0.28038265,0.0035,0.0603
+[H]C1([H])OC12C([H])([H])C([H])([H])C21OC1([H])[H],0.26544031,0.28100633,0.00320851,0.01590495,0.25991555,0.27587603,0.00234468,0.01743583,0.25991555,0.27587603,0.00234468,0.01743583,0.27182374,0.28629194,0.0027,0.0149
+[H]C#CC1([H])C2([H])C([H])=C([H])C1([H])C2([H])[H],0.22504315,0.25945182,0.04216705,0.01379165,0.2079235,0.23091186,0.02162774,0.07062089,0.2079235,0.23091186,0.02162774,0.07062089,0.21170551,0.23510381,0.0394,0.0148
+[H]C#CC1([H])C2([H])OC1([H])C([H])=C2[H],0.19265979,0.23038199,0.00321789,0.0378864,0.19147379,0.21013567,0.00334884,0.01424261,0.19147379,0.21013567,0.00334884,0.01424261,0.20510166,0.21740533,0.0092,0.0262
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+[H]C1=C([H])C2([H])N([H])C1([H])C2([H])C#N,0.1905366,0.2528301,0.01122616,0.0440798,0.17910633,0.23554744,0.00843891,0.02309365,0.17910633,0.23554744,0.00843891,0.02309365,0.19105239,0.24282484,0.0188,0.0377
+[H]C1=C([H])C2([H])OC1([H])C2([H])C#N,0.19469103,0.23503321,0.00377873,0.05353524,0.19299231,0.2200436,0.00441797,0.03667264,0.19299231,0.2200436,0.00441797,0.03667264,0.20635481,0.22489485,0.0123,0.0526
+[H]C#CC1([H])C2([H])C([H])([H])C([H])([H])C1([H])C2([H])[H],0.26205572,0.27376203,0.00014307,0.02529629,0.24193783,0.25333832,9.262e-05,0.01278919,0.24193783,0.25333832,9.262e-05,0.01278919,0.23625774,0.24605878,0.0001,0.0108
+[H]C1([H])OC2([H])C([H])([H])C1([H])C2([H])C#N,0.2660318,0.27383589,0.02650394,0.03234939,0.25576827,0.26369315,0.00469654,0.07042516,0.25576827,0.26369315,0.00469654,0.07042516,0.26454737,0.27316509,0.0033,0.0544
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+[H]C1([H])C([H])([H])C2([H])OC1([H])C2([H])C#N,0.26064461,0.27127666,0.00029683,0.00352974,0.25387951,0.271165,5.022e-05,0.00209949,0.25387951,0.271165,5.022e-05,0.00209949,0.26612024,0.27944922,0.0,0.0097
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+[H]C(=O)C1([H])C2([H])C([H])=C([H])C1([H])C2([H])[H],0.15561275,0.21917877,0.00101684,0.02678802,0.14939423,0.19078963,0.00111606,0.00929866,0.14939423,0.19078963,0.00111606,0.00929866,0.15148807,0.20787623,0.0009,0.0279
+[H]C(=O)C1([H])C2([H])OC1([H])C([H])=C2[H],0.15038046,0.19067355,0.00059528,0.00325022,0.14229718,0.18425862,0.00061015,0.00428518,0.14229718,0.18425862,0.00061015,0.00428518,0.14661143,0.20095634,0.0008,0.0073
+[H]C(=O)N1C2([H])C([H])=C([H])C1([H])C2([H])[H],0.20148547,0.20447862,0.00190501,0.00550601,0.18974589,0.20099904,0.0008622,0.00296473,0.18974589,0.20099904,0.0008622,0.00296473,0.20029852,0.20695015,0.0042,0.0005
+[H]C(=O)C1([H])C2([H])C([H])([H])C([H])([H])C1([H])C2([H])[H],0.15908139,0.2747155,0.00028144,0.11302906,0.15477559,0.25403722,0.00017713,0.03682605,0.15477559,0.25403722,0.00017713,0.03682605,0.15493883,0.26372418,0.0002,0.0656
+[H]C(=O)C1([H])C2([H])OC1([H])C([H])([H])C2([H])[H],0.15403703,0.21845483,0.00054928,0.00843888,0.14954902,0.20164141,0.00035247,0.00615583,0.14954902,0.20164141,0.00035247,0.00615583,0.15075308,0.23013898,0.0002,0.0091
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+[H]C1=C([H])C2([H])C([H])([H])C1([H])C2([H])C([H])([H])C([H])([H])[H],0.23408876,0.27345017,0.05864678,0.01513197,0.22558248,0.26803305,0.04906181,0.02479604,0.22558248,0.26803305,0.04906181,0.02479604,0.2220284,0.26978047,0.0644,0.0114
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+[H]C1=C([H])C2([H])OC1([H])C2([H])OC([H])([H])[H],0.19680667,0.23345672,0.00240767,0.06728819,0.1970124,0.22351069,0.0025454,0.05572019,0.1970124,0.22351069,0.0025454,0.05572019,0.20934621,0.23055792,0.0072,0.0712
+[H]OC([H])([H])C1([H])C2([H])C([H])=C([H])C1([H])C2([H])[H],0.23471914,0.26273551,0.0603831,0.00170437,0.22525082,0.25818162,0.04883642,0.01186175,0.22525082,0.25818162,0.04883642,0.01186175,0.22223787,0.26032855,0.0656,0.0017
+[H]OC([H])([H])C1([H])C2([H])OC1([H])C([H])=C2[H],0.19690466,0.23783085,0.00352011,0.05689032,0.19851585,0.22846525,0.00388792,0.04417265,0.19851585,0.22846525,0.00388792,0.04417265,0.20993052,0.228963,0.0118,0.0615
+[H]C([H])([H])C([H])([H])C1([H])C2([H])C([H])([H])C([H])([H])C1([H])C2([H])[H],0.31128181,0.32706319,0.01213244,0.05828065,0.31887087,0.33220948,0.01254499,0.03867346,0.31887087,0.33220948,0.01254499,0.03867346,0.31100219,0.32577174,0.0109,0.0302
+[H]C([H])([H])C([H])([H])C1([H])C2([H])OC([H])([H])C1([H])C2([H])[H],0.26388523,0.27477772,0.00160579,0.00192699,0.2760425,0.28634384,0.00306761,0.00026036,0.2760425,0.28634384,0.00306761,0.00026036,0.27683267,0.2844361,0.0013,0.0013
+[H]C([H])([H])OC1([H])C2([H])C([H])([H])C([H])([H])C1([H])C2([H])[H],0.26958979,0.29400218,0.02700346,0.00986181,0.28309789,0.30307825,0.02673305,0.00147328,0.28309789,0.30307825,0.02673305,0.00147328,0.27697599,0.30126362,0.0256,0.0058
+[H]C([H])([H])OC1([H])C2([H])OC([H])([H])C1([H])C2([H])[H],0.25696938,0.26986483,0.00724075,0.00493646,0.26681783,0.28358226,0.00926436,0.00630996,0.26681783,0.28358226,0.00926436,0.00630996,0.26538525,0.27803805,0.008,0.0043
+[H]C([H])([H])OC1([H])C2([H])OC1([H])C([H])([H])C2([H])[H],0.26439598,0.27580488,0.01226116,0.02255421,0.27839118,0.29309851,0.01877129,0.00821519,0.27839118,0.29309851,0.01877129,0.00821519,0.27416099,0.28541731,0.013,0.0134
+[H]OC([H])([H])C1([H])C2([H])C([H])([H])C([H])([H])C1([H])C2([H])[H],0.26325444,0.31651923,0.00075054,0.02003355,0.27625784,0.31276752,0.00195568,0.01190316,0.27625784,0.31276752,0.00195568,0.01190316,0.26095328,0.31416998,0.0004,0.02
+[H]OC([H])([H])C1([H])C2([H])OC([H])([H])C1([H])C2([H])[H],0.26512485,0.27144141,0.00097719,0.00107856,0.27681755,0.28004062,0.01124206,0.00720495,0.27681755,0.28004062,0.01124206,0.00720495,0.2627246,0.28328585,0.0006,0.001
+[H]OC([H])([H])C1([H])C2([H])OC1([H])C([H])([H])C2([H])[H],0.26480656,0.26989289,0.00244346,0.01219534,0.27622081,0.2813332,0.00178692,0.00374736,0.27622081,0.2813332,0.00178692,0.00374736,0.26264743,0.28538056,0.0004,0.0035
+[H]C#CC1([H])C2([H])C([H])=C([H])C([H])([H])C12[H],0.23976474,0.24986392,0.12126973,0.02739568,0.22082479,0.23209051,0.0804629,0.03198716,0.22082479,0.23209051,0.0804629,0.03198716,0.22381442,0.23021247,0.0445,0.0854
+[H]C#CC1([H])N2C([H])=NC([H])([H])C21[H],0.20186436,0.23039812,0.03425589,0.0473925,0.19461693,0.21678492,0.03792285,0.029331,0.19461693,0.21678492,0.03792285,0.029331,0.19946799,0.21883121,0.0343,0.0228
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+[H]C#CC1([H])C2([H])OC([H])([H])C([H])([H])C12[H],0.23857174,0.25747195,0.00230694,0.07809889,0.22281799,0.23901969,0.00076324,0.03990886,0.22281799,0.23901969,0.00076324,0.03990886,0.22151391,0.23711767,0.0005,0.0255
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+[H]OC([H])([H])C1([H])C2([H])C([H])=C([H])C([H])([H])C21[H],0.24018175,0.25869383,0.11289073,0.01781729,0.23178408,0.23978101,0.10255862,0.03119686,0.23178408,0.23978101,0.10255862,0.03119686,0.22972003,0.25830733,0.1204,0.0149
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+[H]N=C1OC2([H])C1([H])N1C([H])([H])C12[H],0.22621472,0.23754863,0.06192456,0.00424416,0.22076482,0.22938293,0.04149482,0.00349166,0.22076482,0.22938293,0.04149482,0.00349166,0.22965388,0.23371468,0.0359,0.0134
+[H]N=C1OC2([H])C1([H])C1([H])N([H])C21[H],0.24001014,0.24578703,0.00110017,0.00951536,0.23305743,0.24819526,0.00480682,0.01011582,0.23305743,0.24819526,0.00480682,0.01011582,0.23758806,0.24464393,0.0027,0.0094
+[H]N=C1OC2([H])C3([H])OC3([H])C12[H],0.24602831,0.25528075,0.01015084,0.01416406,0.23818161,0.25989088,0.01149968,0.00965407,0.23818161,0.25989088,0.01149968,0.00965407,0.24050963,0.26432687,0.0091,0.0143
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+[H]N1C2([H])C3([H])C(=O)C([H])([H])C3([H])C12[H],0.15600887,0.22107612,0.00020936,0.0004203,0.15121355,0.20161555,0.00019697,0.00012222,0.15121355,0.20161555,0.00019697,0.00012222,0.15337698,0.21930895,0.0001,0.0003
+[H]C1([H])C(=O)C2([H])C3([H])OC3([H])C12[H],0.15761608,0.23596274,0.00039827,0.01496244,0.1532167,0.22236828,0.0003794,0.00598306,0.1532167,0.22236828,0.0003794,0.00598306,0.15449049,0.24063091,0.0003,0.0026
+[H]C1([H])C(=O)C2([H])N1C1([H])C([H])([H])C21[H],0.15536014,0.18117468,0.00063751,0.0018555,0.15001982,0.16960407,0.00053443,0.0018727,0.15001982,0.16960407,0.00053443,0.0018727,0.15182249,0.18764941,0.0004,0.0022
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+[H]N1C2([H])C3([H])OC(=O)C3([H])C12[H],0.21696132,0.24510361,0.00154411,0.00388833,0.20938663,0.23820705,0.00188716,0.00163928,0.20938663,0.23820705,0.00188716,0.00163928,0.21183046,0.24436096,0.0013,0.0036
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+[H]C([H])([H])C1([H])C([H])([H])C2([H])C3([H])C([H])([H])C3([H])C12[H],0.25434093,0.26241816,0.0028819,0.00404553,0.26228116,0.28088247,0.00104497,0.00604923,0.26228116,0.28088247,0.00104497,0.00604923,0.25764217,0.26611289,0.0019,0.0065
+[H]C([H])([H])C1([H])C([H])([H])C2([H])C3([H])OC3([H])C12[H],0.26142084,0.27412809,0.00851497,0.00096948,0.27841994,0.28513997,0.01148138,0.00166662,0.27841994,0.28513997,0.01148138,0.00166662,0.27342968,0.27951904,0.0115,0.002
+[H]C([H])([H])C1([H])OC2([H])C3([H])C([H])([H])C3([H])C12[H],0.25424178,0.26282402,0.00932629,0.00860073,0.27150985,0.27758527,0.00239597,0.0018986,0.27150985,0.27758527,0.00239597,0.0018986,0.26690668,0.26896464,0.0099,0.0034
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+[H]C([H])([H])C1([H])OC2([H])C3([H])OC3([H])C12[H],0.24642988,0.25824421,0.006869,0.01325659,0.2577433,0.27185648,0.00465401,0.01283219,0.2577433,0.27185648,0.00465401,0.01283219,0.25888797,0.26964818,0.0035,0.0164
+[H]OC1([H])C([H])([H])C2([H])N3C([H])([H])C3([H])C12[H],0.236582,0.24935671,0.0155627,0.00292695,0.25060908,0.26164767,0.00479482,0.01065598,0.25060908,0.26164767,0.00479482,0.01065598,0.24585666,0.25640739,0.012,0.004
+[H]OC1([H])C([H])([H])C2([H])C3([H])C([H])([H])C3([H])C12[H],0.24957585,0.25758713,0.00438099,0.00563835,0.25622061,0.26935339,0.00547841,0.0007808,0.25622061,0.26935339,0.00547841,0.0007808,0.25153076,0.25921872,0.0032,0.0036
+[H]OC1([H])C([H])([H])C2([H])C3([H])N(C3([H])[H])C12[H],0.22843739,0.24584627,0.00859387,0.00732269,0.23651355,0.25554838,0.00294838,0.01327698,0.23651355,0.25554838,0.00294838,0.01327698,0.23706622,0.25384964,0.0054,0.012
+[H]OC1([H])C([H])([H])C2([H])C3([H])N([H])C3([H])C12[H],0.23572093,0.25680489,0.00389213,0.00891593,0.24447873,0.26814982,0.00120947,0.01137787,0.24447873,0.26814982,0.00120947,0.01137787,0.23871259,0.26329054,0.0035,0.0108
+[H]OC1([H])C([H])([H])C2([H])C3([H])OC3([H])C12[H],0.26307236,0.27554002,0.00611383,0.00091681,0.27077426,0.28018537,0.00631027,0.0012719,0.27077426,0.28018537,0.00631027,0.0012719,0.26968125,0.28345857,0.0073,0.0016
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+[H]C1=C([H])C2([H])C([H])([H])C2([H])C2([H])C([H])([H])C12[H],0.24516365,0.24703995,0.00800655,0.20890468,0.23552082,0.23827789,0.00678315,0.20140425,0.23552082,0.23827789,0.00678315,0.20140425,0.23626509,0.24469538,0.2088,0.0091
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+[H]N1C2([H])C([H])([H])C([H])([H])N3C([H])([H])C3([H])C12[H],0.24382988,0.25110174,0.00694847,0.00080187,0.24556966,0.25772675,0.00726783,0.00379588,0.24556966,0.25772675,0.00726783,0.00379588,0.24860551,0.25764952,0.0049,0.0028
+[H]C1([H])N2C([H])([H])C2([H])C2([H])OC2([H])C1([H])[H],0.25242765,0.26125187,0.02876168,0.02888449,0.25519041,0.27033534,0.02824002,0.01054868,0.25519041,0.27033534,0.02824002,0.01054868,0.2587814,0.26840972,0.0289,0.0159
+[H]C1([H])C([H])([H])C2([H])C([H])([H])C2([H])C2([H])C([H])([H])C12[H],0.26499966,0.28185011,0.00113676,0.01904071,0.26776337,0.29141017,0.00113522,0.01078418,0.26776337,0.29141017,0.00113522,0.01078418,0.26386751,0.28537689,0.0012,0.0204
+[H]C1([H])OC2([H])C([H])([H])C2([H])C2([H])C([H])([H])C12[H],0.26413041,0.28378775,0.00518035,0.01855781,0.26856834,0.28795186,0.00331171,0.00734742,0.26856834,0.28795186,0.00331171,0.00734742,0.26570865,0.28714453,0.0029,0.0141
+[H]C1([H])OC2([H])C([H])([H])C2([H])N2C([H])([H])C21[H],0.24259619,0.2521198,0.00041251,0.00499945,0.25411993,0.2591599,0.00475974,0.00407216,0.25411993,0.2591599,0.00475974,0.00407216,0.25160793,0.26049759,0.0003,0.004
+[H]N1C2([H])C([H])([H])OC3([H])C([H])([H])C3([H])C12[H],0.24387778,0.2698201,0.00431101,0.00718648,0.25164856,0.27350608,0.00415711,0.00159138,0.25164856,0.27350608,0.00415711,0.00159138,0.24555164,0.27574121,0.0033,0.0051
+[H]C1([H])OC2([H])C([H])([H])C2([H])C2([H])OC12[H],0.27936992,0.28740892,0.01333563,0.01123831,0.28566122,0.29065991,0.00806928,0.00364816,0.28566122,0.29065991,0.00806928,0.00364816,0.28297716,0.28893422,0.0061,0.0103
+[H]N1C2([H])C([H])([H])C([H])([H])C3([H])OC3([H])C12[H],0.2457617,0.28030282,0.00280707,0.04333343,0.25289008,0.28408387,0.00345483,0.03333454,0.25289008,0.28408387,0.00345483,0.03333454,0.24694812,0.28378564,0.0017,0.0483
+[H]C1([H])C([H])([H])C2([H])OC2([H])C2([H])OC12[H],0.27557365,0.27935141,0.00342571,0.01749326,0.27907658,0.28536592,0.00035949,0.00909691,0.27907658,0.28536592,0.00035949,0.00909691,0.28236712,0.28664841,0.0019,0.0206
+[H]C1=C2C([H])(OC1([H])[H])C1([H])C([H])([H])C21[H],0.21313149,0.23228447,0.06729248,0.01850342,0.20843803,0.2258912,0.0837351,0.01523482,0.20843803,0.2258912,0.0837351,0.01523482,0.21735388,0.23074901,0.1565,0.0201
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+[H]C1([H])OC([H])([H])C2([H])C1([H])N1C([H])([H])C12[H],0.25387594,0.25984011,0.02543767,0.00336718,0.26528011,0.26972095,0.01374577,0.00878387,0.26528011,0.26972095,0.01374577,0.00878387,0.26103413,0.26775558,0.0219,0.0029
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+[H]C1([H])C([H])([H])C2([H])C3([H])OC3([H])C2([H])C1([H])[H],0.27916702,0.28329722,0.0332764,0.02735524,0.28949108,0.29058311,0.01096853,0.00507611,0.28949108,0.29058311,0.01096853,0.00507611,0.28571498,0.29187417,0.0155,0.0244
+[H]C1([H])OC2([H])C3([H])OC3([H])C2([H])C1([H])[H],0.25795765,0.26365447,0.00610592,0.01231494,0.26615764,0.27261122,0.00981416,0.00965093,0.26615764,0.27261122,0.00981416,0.00965093,0.26627459,0.27595068,0.0049,0.0139
+[H]N1C2([H])C3([H])OC([H])([H])OC3([H])C12[H],0.23646567,0.27670893,0.00381726,0.05771595,0.24248434,0.26634675,0.00684874,0.02824126,0.24248434,0.26634675,0.00684874,0.02824126,0.23826425,0.26764166,0.0039,0.0282
+[H]C1([H])OC2([H])C([H])(O1)C1([H])OC21[H],0.2554315,0.2642759,0.01322626,0.0005832,0.25842291,0.27593181,0.01185905,0.01298711,0.25842291,0.27593181,0.01185905,0.01298711,0.26296347,0.27232353,0.012,0.0007
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+[H]OC([H])([H])C1([H])N(C2([H])C([H])([H])C2([H])[H])C1([H])[H],0.24802774,0.26671551,0.02751613,0.04703563,0.25019717,0.27922247,0.0320968,0.03998742,0.25019717,0.27922247,0.0320968,0.03998742,0.25142051,0.26961143,0.0214,0.0259
+[H]OC([H])([H])C1([H])N([H])C1([H])C1([H])C([H])([H])C1([H])[H],0.25520772,0.27951329,0.00111842,0.01446209,0.26185567,0.28889761,0.00210184,0.00480832,0.26185567,0.28889761,0.00210184,0.00480832,0.25616485,0.27905233,0.0008,0.008
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+[H]OC([H])([H])C1([H])N([H])C1([H])C1([H])OC1([H])[H],0.25708134,0.27721286,0.00196289,0.01270506,0.26307731,0.2862907,0.00221676,0.00614942,0.26307731,0.2862907,0.00221676,0.00614942,0.25775977,0.27667465,0.0014,0.0088
+[H]OC([H])([H])C1([H])OC1([H])C1([H])C([H])([H])C1([H])[H],0.2797916,0.29326165,0.00197148,0.0067341,0.29060406,0.30155222,0.00055619,0.02269392,0.29060406,0.30155222,0.00055619,0.02269392,0.27890901,0.29741229,0.0035,0.013
+[H]OC([H])([H])C1([H])OC1([H])C1([H])N([H])C1([H])[H],0.27025609,0.27644793,0.00128642,0.00617623,0.27877873,0.28594209,0.00990868,0.00230045,0.27877873,0.28594209,0.00990868,0.00230045,0.26939093,0.27551337,0.0013,0.0072
+[H]OC([H])([H])C1([H])OC1([H])C1([H])OC1([H])[H],0.27685123,0.29427307,0.00636881,0.01876382,0.28480017,0.29238742,0.00325195,0.01674864,0.28480017,0.29238742,0.00325195,0.01674864,0.27546559,0.29913216,0.0059,0.0086
+[H]C1=C(C2([H])C([H])([H])C2([H])[H])C([H])([H])OC1([H])[H],0.23629477,0.2593153,0.16302951,0.01475312,0.22257545,0.26253833,0.16234645,0.40129666,0.22257545,0.26253833,0.16234645,0.40129666,0.23411893,0.25678224,0.3184,0.01
+[H]C1([H])N=C(C2([H])C([H])([H])C2([H])[H])OC1([H])[H],0.24893048,0.25135711,0.00511081,0.12452441,0.24138631,0.24839782,0.0050747,0.13673697,0.24138631,0.24839782,0.0050747,0.13673697,0.24520987,0.24858346,0.0039,0.1475
+[H]C1([H])N=C(N2C([H])([H])C2([H])[H])OC1([H])[H],0.25249091,0.26001532,0.03011703,0.21187295,0.25482156,0.25755576,0.02074071,0.22910506,0.25482156,0.25755576,0.02074071,0.22910506,0.25267734,0.25799129,0.0794,0.1793
+[H]C1=C(C2([H])N([H])C2([H])[H])C([H])([H])C([H])([H])C1([H])[H],0.25014745,0.25311212,0.0070054,0.36677569,0.23546822,0.25140846,0.23901031,0.00426889,0.23546822,0.25140846,0.23901031,0.00426889,0.24094695,0.2463785,0.4085,0.0009
+[H]C1=C(C2([H])N([H])C2([H])[H])C([H])([H])OC1([H])[H],0.22887876,0.25338847,0.13083149,0.00285104,0.21408189,0.24170678,0.13481173,0.04803997,0.21408189,0.24170678,0.13481173,0.04803997,0.22837501,0.24927067,0.2451,0.0014
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+[H]C1=C(C2([H])OC2([H])[H])C([H])([H])C([H])([H])C1([H])[H],0.25518682,0.25986442,0.24587839,0.25443146,0.24206888,0.2445652,0.1567326,0.29640208,0.24206888,0.2445652,0.1567326,0.29640208,0.2421854,0.26397775,0.438,0.0064
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+[H]N1C(C2([H])OC2([H])[H])=NC([H])([H])C1([H])[H],0.22055511,0.22975914,0.09690204,0.00607441,0.21754618,0.23045265,0.07116917,0.04231594,0.21754618,0.23045265,0.07116917,0.04231594,0.22047758,0.23112018,0.0937,0.004
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+[H]C1([H])C([H])([H])C2([H])C([H])([H])C3([H])C([H])([H])C1([H])C23[H],0.28697674,0.29084116,0.00764374,0.00114917,0.29246431,0.29784951,0.00234951,0.00080058,0.29246431,0.29784951,0.00234951,0.00080058,0.28959571,0.29425552,0.0042,0.0009
+[H]C1([H])OC2([H])C([H])([H])C3([H])C([H])([H])C1([H])C23[H],0.25668542,0.27785129,0.0125197,0.01602873,0.26727395,0.29257709,0.01125026,0.01103222,0.26727395,0.29257709,0.01125026,0.01103222,0.26965185,0.2902131,0.014,0.0139
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+[H]C#CC([H])([H])n1nnnc1[H],0.22235939,0.23969654,0.00012952,0.00894728,0.21217648,0.22760581,0.00148053,0.00923069,0.21217648,0.22760581,0.00148053,0.00923069,0.22327053,0.23315242,0.0031,0.0082
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+[H]C#CC([H])([H])n1nnc([H])n1,0.2221754,0.24591786,0.00544548,0.09687553,0.21106165,0.23321412,0.00561187,0.00203875,0.21106165,0.23321412,0.00561187,0.00203875,0.21936775,0.23352359,0.0062,0.0004
+[H]C#CC([H])([H])n1nnnn1,0.22598537,0.22796173,8.46e-06,0.00675652,0.21554698,0.21829564,0.00012627,0.00674835,0.21554698,0.21829564,0.00012627,0.00674835,0.22806999,0.22862858,0.0095,0.0001
+[H]c1nn2c(c1[H])C1([H])C([H])([H])C21[H],0.21357366,0.22782711,0.04869105,0.06809094,0.21794867,0.22396664,0.01005874,0.05327361,0.21794867,0.22396664,0.01005874,0.05327361,0.21680632,0.22260536,0.0132,0.1106
+[H]c1nnn2c1C1([H])C([H])([H])C21[H],0.20211368,0.2216635,0.00341775,0.07260115,0.19205235,0.22514351,0.00422431,0.07294715,0.19205235,0.22514351,0.00422431,0.07294715,0.19974728,0.22323378,0.0044,0.0856
+[H]c1nc2n(n1)C1([H])C([H])([H])C21[H],0.21989722,0.22414288,0.01498869,0.00829553,0.21621438,0.22117118,0.00762558,0.01536611,0.21621438,0.22117118,0.00762558,0.01536611,0.22033793,0.22776497,0.0189,0.0087
+[H]C1=C([H])C([H])([H])c2c([H])nn([H])c21,0.19248331,0.21147398,0.1691778,0.04313528,0.18353162,0.21085913,0.15471447,0.05658862,0.18353162,0.21085913,0.15471447,0.05658862,0.18380175,0.22148083,0.1659,0.0595
+[H]C1=C([H])C([H])([H])n2nnc([H])c21,0.195163,0.19597324,0.20043326,0.00226466,0.18135745,0.18494227,0.00186395,0.18546211,0.18135745,0.18494227,0.00186395,0.18546211,0.18609858,0.20331197,0.183,0.0043
+[H]C1=C([H])C([H])([H])c2nn([H])c([H])c21,0.20557949,0.21166955,0.11354496,0.12755671,0.19869193,0.21313618,0.18590442,0.04245073,0.19869193,0.21313618,0.18590442,0.04245073,0.19857498,0.21652335,0.2019,0.0781
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+[H]C1=C([H])C([H])([H])n2nc([H])nc21,0.19362969,0.22584779,0.11920475,0.09800005,0.18578005,0.19793588,0.11574093,0.00232957,0.18578005,0.19793588,0.11574093,0.00232957,0.18862694,0.22061355,0.1171,0.0025
+[H]C1=C([H])C([H])([H])c2c1nn([H])c2[H],0.20633415,0.21435258,0.153453,0.0404034,0.20157536,0.21123875,0.15636895,0.0370657,0.20157536,0.21123875,0.15636895,0.0370657,0.20276073,0.21878343,0.1975,0.0271
+[H]C1=C([H])C([H])([H])c2c1noc2[H],0.20864328,0.22820574,0.07668246,0.20990632,0.20489194,0.21773182,0.04475144,0.23648269,0.20489194,0.21773182,0.04475144,0.23648269,0.21225308,0.21864011,0.1098,0.2087
+[H]C1=C([H])C([H])([H])c2c([H])c([H])nn21,0.19468081,0.22076465,0.21434057,0.03512127,0.19194362,0.2048772,0.18608005,0.04587622,0.19194362,0.2048772,0.18608005,0.04587622,0.19253707,0.21549804,0.1962,0.0578
+[H]C1=C([H])C([H])([H])c2nc([H])nn21,0.20196406,0.22473891,0.13669388,0.00322022,0.19567745,0.21127272,0.1135346,0.00277422,0.19567745,0.21127272,0.1135346,0.00277422,0.19665299,0.2315575,0.127,0.0036
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+[H]c1nnnn1C1([H])C([H])([H])C1([H])[H],0.22320349,0.24114869,2.467e-05,0.0063803,0.21323716,0.22963914,0.00023248,0.0086046,0.21323716,0.22963914,0.00023248,0.0086046,0.22544976,0.23568812,0.0011,0.0091
+[H]c1nn(C2([H])C([H])([H])C2([H])[H])nc1[H],0.22625564,0.24399556,0.22262301,3.445e-05,0.22957706,0.23444682,0.26715413,6.707e-05,0.22957706,0.23444682,0.26715413,6.707e-05,0.22647874,0.23785266,0.2683,0.0
+[H]c1nnn(C2([H])C([H])([H])C2([H])[H])n1,0.22295647,0.23593042,0.0075962,0.16347342,0.21215074,0.23489474,0.008908,0.00011468,0.21215074,0.23489474,0.008908,0.00011468,0.22052903,0.23483186,0.0085,0.2046
+[H]C1([H])C([H])([H])C1([H])n1nnnn1,0.22600553,0.23073543,0.00015684,0.00750962,0.21692815,0.22271367,0.00047408,0.01033366,0.21692815,0.22271367,0.00047408,0.01033366,0.22991848,0.23223369,0.0011,0.011
+[H]c1nn([H])c2c1C([H])([H])C([H])([H])C2([H])[H],0.23104405,0.24897451,0.08429683,0.00160333,0.2363872,0.2492798,0.12084352,0.00906569,0.2363872,0.2492798,0.12084352,0.00906569,0.23180739,0.24568394,0.1366,0.0012
+[H]c1noc2c1C([H])([H])C([H])([H])C2([H])[H],0.2240602,0.24592346,0.12610317,0.00830219,0.22297327,0.23663642,0.13771722,0.00997051,0.22297327,0.23663642,0.13771722,0.00997051,0.2181146,0.24122257,0.1388,0.0069
+[H]n1nnc2c1C([H])([H])C([H])([H])C2([H])[H],0.21990773,0.22643291,0.0117707,0.11663236,0.20742735,0.23063135,0.0115475,0.14430818,0.20742735,0.23063135,0.0115475,0.14430818,0.21215018,0.22589443,0.0107,0.1604
+[H]C1([H])c2nnoc2C([H])([H])C1([H])[H],0.19714332,0.2190037,0.10552485,0.00741887,0.1982597,0.20677098,0.09679461,0.0095679,0.1982597,0.20677098,0.09679461,0.0095679,0.19373509,0.20805631,0.1017,0.0076
+[H]c1noc2c1N([H])C([H])([H])C2([H])[H],0.18624687,0.21226441,0.07701064,0.00235533,0.18139557,0.22575936,0.07355951,0.00305954,0.18139557,0.22575936,0.07355951,0.00305954,0.18523497,0.21094848,0.0838,0.0026
+[H]N1c2nnn([H])c2C([H])([H])C1([H])[H],0.19059349,0.21578265,0.08018977,0.00148321,0.188977,0.21027341,0.07628637,0.01302819,0.188977,0.21027341,0.07628637,0.01302819,0.19340802,0.21466383,0.1012,0.0051
+[H]N1c2nnoc2C([H])([H])C1([H])[H],0.16818634,0.21881451,0.07963859,0.00169153,0.16347324,0.20710487,0.06619231,0.01021909,0.16347324,0.20710487,0.06619231,0.01021909,0.16764675,0.20940133,0.081,0.009
+[H]c1nn([H])c2c1C([H])([H])C([H])([H])N2[H],0.20102015,0.21855136,0.00166901,0.1504988,0.21479772,0.22498031,0.02419814,0.13393376,0.21479772,0.22498031,0.02419814,0.13393376,0.20107026,0.2190958,0.0024,0.162
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+[H]c1noc2c1C([H])([H])C([H])([H])N2[H],0.20213261,0.21217659,0.19193592,0.00107555,0.20596041,0.22577563,0.1768626,0.0023912,0.20596041,0.22577563,0.1768626,0.0023912,0.20138263,0.21330043,0.1731,0.002
+[H]c1nn([H])c2c1C([H])([H])C([H])([H])O2,0.22402902,0.22716876,0.01671287,0.10928276,0.23412598,0.24226284,0.12918721,0.00062379,0.23412598,0.24226284,0.12918721,0.00062379,0.22586135,0.228963,0.0139,0.1301
+[H]c1nn([H])c2c1OC([H])([H])C2([H])[H],0.20366333,0.22283033,0.09618936,0.00072032,0.20869798,0.24157806,0.10885788,0.00143599,0.20869798,0.24157806,0.10885788,0.00143599,0.20810775,0.22576213,0.1191,0.0013
+[H]n1nnc2c1C([H])([H])C([H])([H])O2,0.198655,0.22292354,0.09911754,0.01102688,0.20273013,0.2095228,0.11038812,0.01178443,0.20273013,0.2095228,0.11038812,0.01178443,0.20262476,0.21519302,0.1308,0.0105
+[H]C1([H])Oc2nnoc2C1([H])[H],0.17367307,0.22229009,0.09469936,0.00877945,0.17510813,0.20715096,0.09081505,0.00984141,0.17510813,0.20715096,0.09081505,0.00984141,0.17443802,0.20956303,0.0994,0.0084
+[H]c1noc2c1C([H])([H])C([H])([H])O2,0.21233326,0.22249614,0.16106233,0.00041517,0.21735893,0.23363497,0.14898148,2.565e-05,0.21735893,0.23363497,0.14898148,2.565e-05,0.21157322,0.22546446,0.1452,0.0005
+[H]c1c2c(nn1[H])N([H])C([H])([H])C2([H])[H],0.20177547,0.21808668,0.09651919,0.00472596,0.20511035,0.23184006,0.09521523,0.00524852,0.20511035,0.23184006,0.09521523,0.00524852,0.20861857,0.22019461,0.117,0.0089
+[H]c1c2c(nn1[H])OC([H])([H])C2([H])[H],0.21047856,0.23949686,0.10152201,0.00537599,0.21857407,0.25265844,0.11139775,0.00436358,0.21857407,0.25265844,0.11139775,0.00436358,0.21932732,0.24281014,0.1298,0.0048
+[H]c1onc2c1C([H])([H])C([H])([H])C2([H])[H],0.22889004,0.24208752,0.09792857,0.0084438,0.23197851,0.23397431,0.10554908,0.01314607,0.23197851,0.23397431,0.10554908,0.01314607,0.22755917,0.23980405,0.1164,0.0073
+[H]c1onc2c1C([H])([H])C([H])([H])N2[H],0.20703127,0.23067912,0.09183765,0.00185616,0.20951206,0.24491054,0.07632957,0.00615028,0.20951206,0.24491054,0.07632957,0.00615028,0.21589126,0.23331044,0.1102,0.0045
+[H]c1onc2c1C([H])([H])C([H])([H])O2,0.21852345,0.25151524,0.08905836,0.07700075,0.22592843,0.24497897,0.08471393,0.0069053,0.22592843,0.24497897,0.08471393,0.0069053,0.22953261,0.24174074,0.1193,0.0873
+[H]c1c2c(nn1[H])C([H])([H])C([H])([H])N2[H],0.19593171,0.20788293,0.09514985,0.00685652,0.19926979,0.22316227,0.10091779,0.00603567,0.19926979,0.22316227,0.10091779,0.00603567,0.20053372,0.20853772,0.099,0.0244
+[H]c1c2c(nn1[H])C([H])([H])C([H])([H])O2,0.20336404,0.23413624,0.1102127,0.00560574,0.21180383,0.24575389,0.1232906,0.00394098,0.21180383,0.24575389,0.1232906,0.00394098,0.21123512,0.2368053,0.1364,0.0058
+[H]n1nc2c(n1)C([H])([H])C([H])([H])C2([H])[H],0.22228145,0.25908933,0.123207,0.0140209,0.23022797,0.23490708,0.15170753,3.36e-06,0.23022797,0.23490708,0.15170753,3.36e-06,0.22670291,0.23917196,0.1679,0.0
+[H]N1c2nn([H])nc2C([H])([H])C1([H])[H],0.19289739,0.22183217,0.11710066,0.00232883,0.1967133,0.23685566,0.11377963,0.00377758,0.1967133,0.23685566,0.11377963,0.00377758,0.19957824,0.22286628,0.1417,0.0033
+[H]n1nc2c(n1)C([H])([H])C([H])([H])O2,0.20155068,0.24453238,0.12442944,0.00316862,0.21059493,0.23960564,0.13588746,0.0006949,0.21059493,0.23960564,0.13588746,0.0006949,0.21012897,0.24310414,0.155,0.001
+[H]c1onc2c1N([H])C([H])([H])C2([H])[H],0.19145557,0.21647928,0.08582179,0.00192491,0.19167907,0.23233236,0.08007034,0.00367917,0.19167907,0.23233236,0.08007034,0.00367917,0.19502867,0.21563402,0.0944,0.0032
+[H]c1onc2c1OC([H])([H])C2([H])[H],0.19938213,0.2449336,0.09916756,0.00989851,0.20527164,0.2354197,0.10156901,0.00881488,0.20527164,0.2354197,0.10156901,0.00881488,0.20561615,0.2395468,0.1131,0.0081
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+[H]C1([H])Oc2nonc2C1([H])[H],0.20025036,0.23135196,0.10266633,3.549e-05,0.21068694,0.22185463,0.09627136,0.00047928,0.21068694,0.22185463,0.09627136,0.00047928,0.21329676,0.22652284,0.1136,0.0009
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+[H]c1nnn([H])c1N1C([H])([H])C1([H])[H],0.21946143,0.22756562,0.05897616,0.13669649,0.20949005,0.22677879,0.01510943,0.20679441,0.20949005,0.22677879,0.01510943,0.20679441,0.21324531,0.2247993,0.0196,0.2191
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+[H]C([H])([H])C(=O)c1nnon1,0.14778248,0.20154994,0.00010155,0.0018688,0.1353897,0.18129883,1.556e-05,0.00117971,0.1353897,0.18129883,1.556e-05,0.00117971,0.14395446,0.19424591,0.0001,0.0031
+[H]c1nn(C(=O)C([H])([H])[H])c([H])c1[H],0.21032351,0.22760592,0.27768941,0.0392788,0.17967294,0.20546778,0.00050135,0.03603228,0.17967294,0.20546778,0.00050135,0.03603228,0.18491158,0.21200318,0.0005,0.0798
+[H]c1nnn(C(=O)C([H])([H])[H])c1[H],0.17662314,0.2017478,0.00269794,0.00167955,0.16504852,0.18554339,0.00329366,0.00062847,0.16504852,0.18554339,0.00329366,0.00062847,0.17522078,0.1946428,0.003,0.0017
+[H]c1nnc([H])n1C(=O)C([H])([H])[H],0.18421164,0.19364728,0.00112368,0.00030177,0.17122647,0.17979615,0.00021201,0.00138,0.17122647,0.17979615,0.00021201,0.00138,0.18312924,0.19732918,0.0013,0.0001
+[H]c1nnnn1C(=O)C([H])([H])[H],0.18103568,0.20043572,0.00206585,0.00018805,0.17101277,0.18418108,0.00237687,8.831e-05,0.17101277,0.18418108,0.00237687,8.831e-05,0.17892879,0.20344427,0.0021,0.0
+[H]c1nn(C(=O)C([H])([H])[H])nc1[H],0.18099246,0.21132869,0.00064275,0.28391078,0.17081093,0.2029052,0.00056281,4.327e-05,0.17081093,0.2029052,0.00056281,4.327e-05,0.17695535,0.21046339,0.0006,0.0
+[H]c1nnn(C(=O)C([H])([H])[H])n1,0.17405745,0.20601203,0.00259601,0.00333228,0.16333029,0.1884002,0.00252843,0.00276445,0.16333029,0.1884002,0.00252843,0.00276445,0.1715091,0.19920339,0.0023,0.0036
+[H]C([H])([H])C(=O)n1nnnn1,0.17383111,0.20766857,0.00289386,0.0026703,0.16284149,0.19202276,0.00272272,0.00284972,0.16284149,0.19202276,0.00272272,0.00284972,0.17077044,0.20540668,0.0026,0.0059
+[H]c1nnn([H])c1C([H])(C([H])([H])[H])C([H])([H])[H],0.22164824,0.23856655,0.008497,0.11024388,0.20940064,0.2456771,0.00958836,0.17790837,0.20940064,0.2456771,0.00958836,0.17790837,0.21466016,0.23949168,0.0091,0.1928
+[H]c1nnoc1C([H])(C([H])([H])[H])C([H])([H])[H],0.21985132,0.22127593,0.0076447,0.14772068,0.20623003,0.22434647,0.00894635,0.16316404,0.20623003,0.22434647,0.00894635,0.16316404,0.20943441,0.21887531,0.008,0.1648
+[H]c1nn([H])c([H])c1C([H])(C([H])([H])[H])C([H])([H])[H],0.23458497,0.26896686,0.04852008,0.0574313,0.24532411,0.25223201,0.0671557,0.00662938,0.24532411,0.25223201,0.0671557,0.00662938,0.23975995,0.25463608,0.0804,0.0056
+[H]c1c(C([H])(C([H])([H])[H])C([H])([H])[H])nnn1[H],0.22217748,0.23368111,0.00763025,0.0527544,0.21004798,0.24234682,0.00893305,0.06750685,0.21004798,0.24234682,0.00893305,0.06750685,0.21430002,0.2372022,0.0082,0.087
+[H]c1noc([H])c1C([H])(C([H])([H])[H])C([H])([H])[H],0.233214,0.24864676,0.06439312,0.00668678,0.23689552,0.23808039,0.07436033,0.00743959,0.23689552,0.23808039,0.07436033,0.00743959,0.23083354,0.24226625,0.0831,0.0057
+[H]c1onnc1C([H])(C([H])([H])[H])C([H])([H])[H],0.2175066,0.21895396,0.0731514,0.0062086,0.20493661,0.22135578,0.00729768,0.06850396,0.20493661,0.22135578,0.00729768,0.06850396,0.20731397,0.21652335,0.0065,0.0774
+[H]c1nc(C([H])(C([H])([H])[H])C([H])([H])[H])n([H])n1,0.24144163,0.25819193,0.00491038,0.04551734,0.23447835,0.26373063,0.00468916,0.18670767,0.23447835,0.26373063,0.00468916,0.18670767,0.24333933,0.26017787,0.0045,0.1891
+[H]c1noc(C([H])(C([H])([H])[H])C([H])([H])[H])n1,0.23047169,0.26405866,0.00556833,0.21478999,0.22166835,0.25768268,0.00513998,0.20128886,0.22166835,0.25768268,0.00513998,0.20128886,0.2299736,0.25367692,0.0048,0.1798
+[H]c1c(C([H])(C([H])([H])[H])C([H])([H])[H])nn([H])c1[H],0.26428447,0.26654509,0.00516364,0.00038072,0.24884279,0.25554261,0.07136705,0.00506009,0.24884279,0.25554261,0.07136705,0.00506009,0.24555164,0.25707256,0.0909,0.0766
+[H]c1nc(C([H])(C([H])([H])[H])C([H])([H])[H])nn1[H],0.23803782,0.25129864,0.00467666,0.03362507,0.23100943,0.25914152,0.00501931,0.05399235,0.23100943,0.25914152,0.00501931,0.05399235,0.2383451,0.25683001,0.0043,0.0691
+[H]c1nn([H])nc1C([H])(C([H])([H])[H])C([H])([H])[H],0.23272972,0.24585592,0.0837338,5.172e-05,0.23621571,0.24475408,0.00012756,0.10604227,0.23621571,0.24475408,0.00012756,0.10604227,0.23959458,0.24000249,0.0002,0.1218
+[H]n1nnc(C([H])(C([H])([H])[H])C([H])([H])[H])n1,0.22122511,0.24063895,0.00797021,0.04393518,0.21009185,0.23605743,0.00949432,2.07e-06,0.21009185,0.23605743,0.00949432,2.07e-06,0.2166777,0.24047656,0.0088,0.0
+[H]c1onc(C([H])(C([H])([H])[H])C([H])([H])[H])c1[H],0.24307681,0.25047116,0.0867976,0.00473364,0.24108099,0.24846098,0.00459027,0.1153245,0.24108099,0.24846098,0.00459027,0.1153245,0.24160844,0.24734501,0.1234,0.0039
+[H]c1nc(C([H])(C([H])([H])[H])C([H])([H])[H])no1,0.23058262,0.26059748,0.0048461,0.03681897,0.22210537,0.2604443,0.00461843,0.05299502,0.22210537,0.2604443,0.00461843,0.05299502,0.22912102,0.25938041,0.004,0.0785
+[H]c1nonc1C([H])(C([H])([H])[H])C([H])([H])[H],0.22580025,0.23424951,2.926e-05,0.07216065,0.21516397,0.24545663,0.00010526,0.01041846,0.21516397,0.24545663,0.00010526,0.01041846,0.21964704,0.24350103,0.0001,0.0898
+[H]c1nn(C([H])(C([H])([H])[H])C([H])([H])[H])c([H])c1[H],0.23688931,0.26334764,0.10161927,0.0403604,0.24654006,0.25381813,0.12431187,0.00542591,0.24654006,0.25381813,0.12431187,0.00542591,0.24133282,0.25276186,0.134,0.0561
+[H]c1nnn(C([H])(C([H])([H])[H])C([H])([H])[H])c1[H],0.22387746,0.2408333,0.00464077,0.07070121,0.21206325,0.24972833,0.00569019,0.09108601,0.21206325,0.24972833,0.00569019,0.09108601,0.2177324,0.24310046,0.0058,0.1021
+[H]c1nnnn1C([H])(C([H])([H])[H])C([H])([H])[H],0.22492136,0.24242247,1e-07,0.0063452,0.21549125,0.23109872,0.00046118,0.00821403,0.21549125,0.23109872,0.00046118,0.00821403,0.22677641,0.23632389,0.0016,0.0079
+[H]c1nnn(C([H])(C([H])([H])[H])C([H])([H])[H])n1,0.22345492,0.24591407,0.00756874,0.0902956,0.21273573,0.23599441,0.00889987,4.248e-05,0.21273573,0.23599441,0.00889987,4.248e-05,0.22064662,0.24051698,0.0087,0.0001
+[H]C([H])([H])C([H])(n1nnnn1)C([H])([H])[H],0.22824566,0.2311325,0.00053641,0.00690203,0.21966761,0.22343278,0.00127931,0.0093983,0.21966761,0.22343278,0.00127931,0.0093983,0.23150238,0.23306055,0.0076,0.0045
+[H]c1noc(C([H])(N([H])[H])C([H])([H])[H])n1,0.23064388,0.25006642,0.0059179,0.00455569,0.19924044,0.22289282,0.00317066,0.00413477,0.19924044,0.22289282,0.00317066,0.00413477,0.22825373,0.2343578,0.0061,0.0025
+[H]OC([H])(c1c([H])c([H])nn1[H])C([H])([H])[H],0.23858518,0.25260494,0.03103391,0.16533173,0.24726983,0.24995643,0.11772274,0.01734995,0.24726983,0.24995643,0.11772274,0.01734995,0.24181424,0.24724946,0.1819,0.0232
+[H]OC([H])(c1onc([H])c1[H])C([H])([H])[H],0.23864791,0.24709186,0.14419712,0.00612995,0.23387755,0.23794439,0.0333953,0.01926303,0.23387755,0.23794439,0.0333953,0.01926303,0.23245051,0.24289467,0.1843,0.0068
+[H]OC([H])(c1c([H])nnn1[H])C([H])([H])[H],0.22090208,0.24035124,0.00738355,0.09324108,0.20911842,0.24607704,0.00869302,0.16603408,0.20911842,0.24607704,0.00869302,0.16603408,0.2151379,0.24057946,0.0086,0.1893
+[H]OC([H])(c1onnc1[H])C([H])([H])[H],0.21825579,0.22157216,0.01211359,0.12982569,0.20459295,0.22146616,0.00951557,0.05443137,0.20459295,0.22146616,0.00951557,0.05443137,0.20793871,0.21900025,0.0084,0.1491
+[H]OC([H])(c1nnn([H])c1[H])C([H])([H])[H],0.22491798,0.23518116,0.00888127,0.05040999,0.21272513,0.23410576,0.0094,0.00120349,0.21272513,0.23410576,0.0094,0.00120349,0.21694597,0.23856192,0.0088,0.0861
+[H]OC([H])(c1nnoc1[H])C([H])([H])[H],0.2186084,0.22068638,0.05527581,0.02261903,0.20572669,0.21293435,0.00739087,0.00846776,0.20572669,0.21293435,0.00739087,0.00846776,0.20843115,0.21875403,0.0073,0.0778
+[H]OC([H])(c1nc([H])no1)C([H])([H])[H],0.22984712,0.26414687,0.00612566,0.12870401,0.22019117,0.23235029,0.0070497,0.00069706,0.22019117,0.23235029,0.0070497,0.00069706,0.2289189,0.25379452,0.0058,0.161
+[H]OC([H])(c1nn([H])c([H])c1[H])C([H])([H])[H],0.23783541,0.26983701,0.06661836,0.02631417,0.23546363,0.2570378,0.06464351,0.01623346,0.23546363,0.2570378,0.06464351,0.01623346,0.24375828,0.25831468,0.1065,0.0645
+[H]OC([H])(c1nc([H])n([H])n1)C([H])([H])[H],0.23960566,0.25187657,0.00431139,0.03490629,0.2303757,0.23465478,0.01046407,0.0215526,0.2303757,0.23465478,0.01046407,0.0215526,0.2397232,0.25574223,0.0039,0.0683
+[H]OC([H])(c1nn([H])nc1[H])C([H])([H])[H],0.23260818,0.24555223,0.08025591,0.00100429,0.22854464,0.23675803,0.02537807,0.01912407,0.22854464,0.23675803,0.02537807,0.01912407,0.23861704,0.23953945,0.0726,0.0446
+[H]OC([H])(c1noc([H])c1[H])C([H])([H])[H],0.24195845,0.25459935,0.09890231,0.00416762,0.22269088,0.24643693,0.03763518,0.00758881,0.22269088,0.24643693,0.03763518,0.00758881,0.2411307,0.25125146,0.1388,0.0074
+[H]OC([H])(c1nonc1[H])C([H])([H])[H],0.22563167,0.23426739,0.00052875,0.07210551,0.2059141,0.21808474,0.01225131,0.00648623,0.2059141,0.21808474,0.01225131,0.00648623,0.219184,0.23917196,0.0009,0.0746
+[H]OC([H])(c1nnon1)C([H])([H])[H],0.21389455,0.2245658,0.00576964,0.00056248,0.19262138,0.20180563,0.00600668,0.00557217,0.19262138,0.20180563,0.00600668,0.00557217,0.20256963,0.21991164,0.0062,0.001
+[H]N([H])c1nn([H])c(C([H])([H])[H])c1C([H])([H])[H],0.21735284,0.22044576,0.05513361,0.0258918,0.21873998,0.23111237,0.06771367,0.01273125,0.21873998,0.23111237,0.06771367,0.01273125,0.21888633,0.22360862,0.0071,0.0937
+[H]N([H])c1noc(C([H])([H])[H])c1C([H])([H])[H],0.22523848,0.23410279,0.07056853,0.00912712,0.22452376,0.24176116,0.05018196,0.18835114,0.22452376,0.24176116,0.05018196,0.18835114,0.23200952,0.23375143,0.0969,0.013
+[H]Oc1nn([H])c(C([H])([H])[H])c1C([H])([H])[H],0.2242828,0.24121581,0.07808075,0.00156669,0.22957472,0.250064,0.08211571,0.0103028,0.22957472,0.250064,0.08211571,0.0103028,0.23062407,0.24093593,0.1018,0.0053
+[H]Oc1noc(C([H])([H])[H])c1C([H])([H])[H],0.23526678,0.2509556,0.0831566,0.15880199,0.23944869,0.2445045,0.13177116,0.11085985,0.23944869,0.2445045,0.13177116,0.11085985,0.23526918,0.24632705,0.1888,0.0536
+[H]C#Cc1c([H])noc1C([H])([H])[H],0.2208827,0.23655045,0.13788322,0.14298607,0.20802783,0.21715928,0.1547923,0.00067087,0.20802783,0.21715928,0.1547923,0.00067087,0.20816655,0.21742003,0.1659,0.0001
+[H]C(=O)c1c([H])nn([H])c1C([H])([H])[H],0.15303655,0.21352632,0.00025561,0.21520471,0.14620309,0.20718228,0.00020984,0.09487763,0.14620309,0.20718228,0.00020984,0.09487763,0.15074941,0.21080148,0.0003,0.2461
+[H]C(=O)c1c([H])noc1C([H])([H])[H],0.1530903,0.22055495,0.00023135,0.25650975,0.14542064,0.21213879,0.00018241,0.19944083,0.14542064,0.21213879,0.00018241,0.19944083,0.15067223,0.21486596,0.0003,0.2674
+[H]C(=O)c1nnn([H])c1C([H])([H])[H],0.14928607,0.21307606,0.00031263,0.00141843,0.14182084,0.18940065,0.00023588,0.00201072,0.14182084,0.18940065,0.00023588,0.00201072,0.14587645,0.20173175,0.0004,0.0074
+[H]C(=O)c1nnoc1C([H])([H])[H],0.21382859,0.2222792,0.08484848,0.30351479,0.1431036,0.18866592,0.00021467,0.00092832,0.1431036,0.18866592,0.00021467,0.00092832,0.14848197,0.20417925,0.0004,0.0061
+[H]OC([H])([H])c1c([H])noc1C([H])([H])[H],0.23468257,0.24971228,0.09915885,0.00803133,0.23207285,0.23984188,0.10663734,0.02908155,0.23207285,0.23984188,0.10663734,0.02908155,0.22963918,0.24469906,0.1428,0.008
+[H]OC([H])([H])c1nnn([H])c1C([H])([H])[H],0.22245592,0.23259401,0.00849934,0.08609507,0.21100549,0.23533185,0.00947997,0.10412759,0.21100549,0.23533185,0.00947997,0.10412759,0.21589126,0.23225574,0.0092,0.1346
+[H]OC([H])([H])c1nnoc1C([H])([H])[H],0.2152553,0.21913418,0.11053581,0.00859156,0.20602439,0.21389725,0.00840158,0.094359,0.20602439,0.21389725,0.00840158,0.094359,0.20902281,0.21183046,0.0086,0.1197
+[H]OC([H])([H])c1c(C([H])([H])[H])c([H])nn1[H],0.23208156,0.24736456,0.0630371,0.04671244,0.23604727,0.24635498,0.11616654,0.00884479,0.23604727,0.24635498,0.11616654,0.00884479,0.23120103,0.24326583,0.1208,0.0057
+[H]OC([H])([H])c1c(C([H])([H])[H])nnn1[H],0.22383444,0.23294097,0.00789069,0.08518355,0.21234374,0.2366194,0.00874549,0.127618,0.21234374,0.2366194,0.00874549,0.127618,0.21730244,0.23174125,0.009,0.1367
+[H]OC([H])([H])c1onnc1C([H])([H])[H],0.21287644,0.21792281,0.10677648,0.01461708,0.20302911,0.21411828,0.00961468,0.12350266,0.20302911,0.21411828,0.00961468,0.12350266,0.2059028,0.21060303,0.0207,0.1177
+[H]N([H])c1noc(C([H])([H])[H])c1N([H])[H],0.2152292,0.21832393,0.12053158,0.03617472,0.21307371,0.22516148,0.1568672,0.0131661,0.21307371,0.22516148,0.1568672,0.0131661,0.21197378,0.21616321,0.0308,0.1622
+[H]Oc1nn([H])c(C([H])([H])[H])c1N([H])[H],0.22501202,0.23585442,0.08156449,0.00083571,0.22756266,0.24208693,0.07714513,0.02448145,0.22756266,0.24208693,0.07714513,0.02448145,0.23099523,0.23387271,0.1082,0.0002
+[H]Oc1noc(C([H])([H])[H])c1N([H])[H],0.22146731,0.23331634,0.12719899,0.00206092,0.21271422,0.24141116,0.11170873,0.00274418,0.21271422,0.24141116,0.11170873,0.00274418,0.21714809,0.2290365,0.146,0.0037
+[H]N([H])c1nn([H])c(N([H])[H])c1C([H])([H])[H],0.21000195,0.2167598,0.00931502,0.00946415,0.21502019,0.22188855,0.01273757,0.01654233,0.21502019,0.22188855,0.01273757,0.01654233,0.20768146,0.21566709,0.0112,0.0049
+[H]Oc1nn([H])c(N([H])[H])c1C([H])([H])[H],0.21325261,0.2295586,0.01452979,0.04925519,0.22060413,0.2347516,0.02562731,0.0264451,0.22060413,0.2347516,0.02562731,0.0264451,0.20946748,0.23194704,0.015,0.1022
+[H]C#Cc1nnn([H])c1C([H])([H])[H],0.2213458,0.22274355,0.00802723,0.07026694,0.20861107,0.21563192,0.00842419,0.18179427,0.20861107,0.21563192,0.00842419,0.18179427,0.21341068,0.21431839,0.0102,0.1968
+[H]n1nnc(C#N)c1C([H])([H])[H],0.23291921,0.24635851,0.05998779,0.22504234,0.21141317,0.22092594,0.00935603,0.0042389,0.21141317,0.22092594,0.00935603,0.0042389,0.21538045,0.23263425,0.011,0.1875
+[H]C#Cc1nnoc1C([H])([H])[H],0.20514144,0.23200848,0.09472879,0.25492358,0.1956557,0.2044269,0.08390553,0.00717581,0.1956557,0.2044269,0.08390553,0.00717581,0.19962234,0.20875822,0.1017,0.0077
+[H]C([H])([H])c1onnc1C#N,0.21506134,0.24567423,0.1019512,0.22230544,0.20731092,0.21147079,0.00749548,0.10021652,0.20731092,0.21147079,0.00749548,0.10021652,0.21094113,0.21178269,0.0077,0.1078
+[H]C#Cc1c(C([H])([H])[H])c([H])nn1[H],0.21654564,0.22179938,0.07205119,0.30415567,0.20418579,0.20868544,0.28015891,6.57e-06,0.20418579,0.20868544,0.28015891,6.57e-06,0.20177585,0.20846055,0.2855,0.0
+[H]c1nn([H])c(C#N)c1C([H])([H])[H],0.21724214,0.23440633,0.05019203,0.30146676,0.21494713,0.22276587,0.16390178,0.00276988,0.21494713,0.22276587,0.16390178,0.00276988,0.21457931,0.22351675,0.2381,0.0948
+[H]C#Cc1c(C([H])([H])[H])nnn1[H],0.20325426,0.21647723,0.00305144,0.2113517,0.18592518,0.20136032,0.00259016,0.22259019,0.18592518,0.20136032,0.00259016,0.22259019,0.19753497,0.20079096,0.0034,0.2588
+[H]n1nnc(C([H])([H])[H])c1C#N,0.20216642,0.2232288,0.00292878,0.104545,0.18574564,0.21332372,0.00286989,0.17769292,0.18574564,0.21332372,0.00286989,0.17769292,0.19807151,0.21357238,0.0041,0.2331
+[H]Oc1c(N([H])[H])nn([H])c1C([H])([H])[H],0.21311802,0.21684968,0.11413411,0.02959013,0.21712696,0.2260841,0.15479424,0.00822323,0.21712696,0.2260841,0.15479424,0.00822323,0.21318284,0.21864746,0.0145,0.1693
+[H]Oc1nn([H])c(C([H])([H])[H])c1O[H],0.21368931,0.21513193,0.13709546,0.00030545,0.21848916,0.2226469,0.15614371,0.00047535,0.21848916,0.2226469,0.15614371,0.00047535,0.21205463,0.21839389,0.0003,0.1704
+[H]Oc1c(C([H])([H])[H])c(N([H])[H])nn1[H],0.2122294,0.21791817,0.00101778,0.00482227,0.21259,0.21835929,0.00111258,0.00315372,0.21259,0.21835929,0.00111258,0.00315372,0.20779906,0.2165895,0.0004,0.0052
+[H]Oc1nn([H])c(O[H])c1C([H])([H])[H],0.21907052,0.23506332,0.00024544,0.00057297,0.22005284,0.23314475,0.00041803,0.00139409,0.22005284,0.23314475,0.00041803,0.00139409,0.21251032,0.2355742,0.0004,0.0003
+[H]C#Cc1onc([H])c1C([H])([H])[H],0.213034,0.22605308,0.27820911,0.00298554,0.19597339,0.2030467,0.27345209,0.00095237,0.19597339,0.2030467,0.27345209,0.00095237,0.19387842,0.20784316,0.2755,0.0004
+[H]c1noc(C#N)c1C([H])([H])[H],0.22163862,0.22887842,0.16159597,0.00564413,0.20904232,0.21192255,0.23070592,0.00425487,0.20904232,0.21192255,0.23070592,0.00425487,0.20668923,0.22149921,0.2442,0.0042
+[H]C#Cc1onnc1C([H])([H])[H],0.20247507,0.20310323,0.00340048,0.21221892,0.18154047,0.18936028,0.00259122,0.22957041,0.18154047,0.18936028,0.00259122,0.22957041,0.18861959,0.1893656,0.2471,0.0029
+[H]C([H])([H])c1nnoc1C#N,0.20319521,0.21053893,0.00370753,0.14863708,0.18463466,0.20030565,0.00366737,0.18102339,0.18463466,0.20030565,0.00366737,0.18102339,0.19234229,0.19916664,0.0042,0.2031
+[H]c1nn2c(c1C([H])([H])[H])C([H])([H])C2([H])[H],0.23144786,0.26101055,0.05900402,0.02096522,0.2400283,0.25498859,0.07417451,0.00699557,0.2400283,0.25498859,0.07417451,0.00699557,0.23613279,0.24909428,0.0908,0.0003
+[H]N=c1c([H])noc(C([H])([H])[H])c1[H],0.17617035,0.20794921,0.11184334,0.27970783,0.15917193,0.17126165,0.00409888,0.06316553,0.15917193,0.17126165,0.00409888,0.06316553,0.17087334,0.17748454,0.005,0.0957
+[H]N=c1nnn([H])c(C([H])([H])[H])c1[H],0.14894301,0.14958673,0.03954607,0.0069269,0.13731296,0.1458445,0.00597921,0.01907036,0.13731296,0.1458445,0.00597921,0.01907036,0.1430541,0.15103605,0.0061,0.0256
+[H]N=c1nnoc(C([H])([H])[H])c1[H],0.1484884,0.19995186,0.0616129,0.177802,0.14288365,0.14508977,0.00605848,0.03410243,0.14288365,0.14508977,0.00605848,0.03410243,0.14773596,0.15408257,0.0058,0.0474
+[H]N=c1onc([H])c(C([H])([H])[H])c1[H],0.16088218,0.16995741,0.04210563,0.00082936,0.15173479,0.15861615,0.04650971,0.00031974,0.15173479,0.15861615,0.04650971,0.00031974,0.15965377,0.17528326,0.0658,0.0011
+[H]c1c(C#N)nn([H])c1C([H])([H])[H],0.22645001,0.24692451,0.07194019,0.11911824,0.22657,0.2363128,0.06142778,0.00468095,0.22657,0.2363128,0.06142778,0.00468095,0.22831621,0.23240641,0.0747,0.1554
+[H]C#Cc1noc(C([H])([H])[H])c1[H],0.22144093,0.23916506,0.15509042,0.07684192,0.20611762,0.21495079,0.00097103,0.17703803,0.20611762,0.21495079,0.00097103,0.17703803,0.20927638,0.21618158,0.0006,0.1328
+[H]c1c(C#N)noc1C([H])([H])[H],0.22145245,0.25303619,0.12128927,0.05565934,0.21633309,0.22038829,0.10279535,0.00555441,0.21633309,0.22038829,0.10279535,0.00555441,0.21697904,0.22567761,0.1143,0.0047
+[H]c1nn([H])c(C([H])([H])[H])c([H])c1=O,0.14285463,0.16280855,0.00023558,0.00011444,0.13838064,0.16560647,9.554e-05,5.019e-05,0.13838064,0.16560647,9.554e-05,5.019e-05,0.14845992,0.18412514,0.0003,0.0797
+[H]c1noc(C([H])([H])[H])c([H])c1=O,0.19221775,0.21623025,0.18766451,0.13811547,0.13104224,0.17919242,0.0001318,0.00029501,0.13104224,0.17919242,0.0001318,0.00029501,0.14069847,0.19617525,0.0002,0.1672
+[H]c1c(C([H])([H])[H])nnn([H])c1=O,0.14164469,0.1734647,0.00262633,0.0455488,0.13255759,0.17058652,0.0027134,0.00131508,0.13255759,0.17058652,0.0027134,0.00131508,0.14335177,0.1773008,0.0038,0.054
+[H]c1noc(=O)c([H])c1C([H])([H])[H],0.14926457,0.17989045,0.0011629,0.06471262,0.14331511,0.17554438,0.00082108,0.0700521,0.14331511,0.17554438,0.00082108,0.0700521,0.15828669,0.1799247,0.0015,0.085
+[H]c1c(C([H])([H])[H])nnoc1=O,0.1386529,0.1704953,0.00214916,0.00111642,0.12761251,0.16122426,0.00208685,0.0011404,0.12761251,0.16122426,0.00208685,0.0011404,0.13984956,0.17355971,0.0032,0.0003
+[H]C(=O)c1nn([H])c(C([H])([H])[H])c1[H],0.14740675,0.20834864,0.0002087,0.02763155,0.1393915,0.19764203,0.00011658,0.0203791,0.1393915,0.19764203,0.00011658,0.0203791,0.14252491,0.20345162,0.0002,0.0273
+[H]C(=O)c1noc(C([H])([H])[H])c1[H],0.1430191,0.20338401,0.00027387,0.0619948,0.13403378,0.18895722,0.00014706,0.03387395,0.13403378,0.18895722,0.00014706,0.03387395,0.13710438,0.19497722,0.0002,0.0442
+[H]OC([H])([H])c1noc(C([H])([H])[H])c1[H],0.23740274,0.25122224,0.13474842,0.00730858,0.23745241,0.24122153,0.16981779,0.01187642,0.23745241,0.24122153,0.16981779,0.01187642,0.23286578,0.24727519,0.1767,0.0059
+[H]C(=O)n1nc([H])c([H])c1C([H])([H])[H],0.20816248,0.22046159,0.22704535,0.13771832,0.17354917,0.19447692,0.00074811,0.05008418,0.17354917,0.19447692,0.00074811,0.05008418,0.17751394,0.20060722,0.0008,0.0665
+[H]c1nn([H])c(=O)c(C([H])([H])[H])c1[H],0.15489819,0.16740039,0.00061877,0.08698106,0.15508122,0.16791009,0.00045705,0.09615043,0.15508122,0.16791009,0.00045705,0.09615043,0.16924167,0.17011998,0.0011,0.1073
+[H]N=c1onc([H])c([H])c1C([H])([H])[H],0.16247067,0.16938104,0.06953233,0.00071669,0.15461014,0.15974568,0.07229856,0.00038814,0.15461014,0.15974568,0.07229856,0.00038814,0.16090325,0.17507746,0.0998,0.0008
+[H]c1noc(=O)c(C([H])([H])[H])c1[H],0.14966011,0.18027078,0.00113411,0.10326096,0.14474124,0.17604576,0.00084233,0.11935683,0.14474124,0.17604576,0.00084233,0.11935683,0.1581691,0.17879282,0.0013,0.1372
+[H]C(=O)n1nc([H])c(C([H])([H])[H])c1[H],0.20471349,0.2343674,0.2316658,0.1424604,0.17780373,0.19861251,0.00086553,0.07840515,0.17780373,0.19861251,0.00086553,0.07840515,0.18163354,0.20334504,0.001,0.119
+[H]C(=O)n1nnc(C([H])([H])[H])c1[H],0.17276988,0.19749993,0.00369678,0.00166476,0.1588775,0.1820657,0.00405179,0.0005144,0.1588775,0.1820657,0.00405179,0.0005144,0.16716166,0.18907528,0.004,0.0014
+[H]c1nc(N([H])[H])nnc1C([H])([H])[H],0.11972187,0.15593448,0.00537361,0.05422393,0.1134456,0.15978526,0.00483831,0.04522918,0.1134456,0.15978526,0.00483831,0.04522918,0.12206288,0.16235852,0.005,0.0592
+[H]Oc1nnc(C([H])([H])[H])c([H])n1,0.11868128,0.17045941,0.00529845,0.06684628,0.11149455,0.16418706,0.00477687,2.645e-05,0.11149455,0.16418706,0.00477687,2.645e-05,0.12095305,0.17815338,0.0049,0.0777
+[H]c1nnc([H])c(C([H])([H])[H])c1C([H])([H])[H],0.14229685,0.1975566,0.00508318,0.01169358,0.13290778,0.15467678,0.00503249,0.0,0.13290778,0.15467678,0.00503249,0.0,0.14452775,0.16866838,0.0051,0.0
+[H]c1nnn([H])c(=O)c1C([H])([H])[H],0.14351751,0.17537997,0.00260443,0.07762005,0.13482936,0.17106161,0.00288504,0.00131575,0.13482936,0.17106161,0.00288504,0.00131575,0.14626232,0.17716115,0.004,0.1039
+[H]c1nnoc(=O)c1C([H])([H])[H],0.13957509,0.1690443,0.0020163,0.00107278,0.12983846,0.16000008,0.00209622,0.0011242,0.12983846,0.16000008,0.00209622,0.0011242,0.14208759,0.17124083,0.0032,0.0004
+[H]C#Cc1nn([H])c([H])c1C([H])([H])[H],0.21611306,0.23693486,0.13157813,0.12758786,0.21185703,0.21822834,0.18432943,0.00036178,0.21185703,0.21822834,0.18432943,0.00036178,0.21050014,0.21873933,0.2078,0.0002
+[H]C(=O)c1nn([H])c([H])c1C([H])([H])[H],0.14489272,0.2016679,0.00017917,0.08321304,0.1373267,0.19403544,0.00010651,0.04853165,0.1373267,0.19403544,0.00010651,0.04853165,0.14054045,0.20029117,0.0002,0.0752
+[H]OC([H])([H])c1nn([H])c([H])c1C([H])([H])[H],0.23046538,0.2612807,0.05947976,0.01855116,0.2381202,0.25099508,0.07059822,0.00678699,0.2381202,0.25099508,0.07059822,0.00678699,0.23551173,0.25260384,0.0902,0.0108
+[H]c1nn([H])c([H])c(C([H])([H])[H])c1=O,0.17842282,0.19513606,0.11731809,0.20389659,0.14111752,0.16818494,8.233e-05,4.236e-05,0.14111752,0.16818494,8.233e-05,4.236e-05,0.15061711,0.1823428,0.0002,0.0957
+[H]N=c1nnn([H])c([H])c1C([H])([H])[H],0.15008468,0.19948262,0.05198924,0.28284255,0.1396929,0.14791157,0.00569669,0.03363398,0.1396929,0.14791157,0.00569669,0.03363398,0.14568168,0.15244355,0.0056,0.0376
+[H]C#Cc1noc([H])c1C([H])([H])[H],0.21449204,0.24136172,0.12449949,0.08756576,0.20604144,0.20942925,0.0011189,0.13087136,0.20604144,0.20942925,0.0011189,0.13087136,0.20905221,0.21215386,0.0008,0.1713
+[H]c1onc(C#N)c1C([H])([H])[H],0.21434835,0.25613823,0.09515816,0.06790683,0.21101888,0.21867076,0.08058264,0.00553382,0.21101888,0.21867076,0.08058264,0.00553382,0.21276389,0.2234947,0.0922,0.0047
+[H]C(=O)c1noc([H])c1C([H])([H])[H],0.14078017,0.19712182,0.00023034,0.06831002,0.13209048,0.1858488,0.00013239,0.04088227,0.13209048,0.1858488,0.00013239,0.04088227,0.13519342,0.19262159,0.0002,0.0491
+[H]OC([H])([H])c1noc([H])c1C([H])([H])[H],0.23075334,0.25000285,0.08480903,0.00617918,0.23309616,0.23825678,0.08751182,0.00734966,0.23309616,0.23825678,0.08751182,0.00734966,0.22944809,0.24334668,0.0981,0.0051
+[H]N=c1nnoc([H])c1C([H])([H])[H],0.14952431,0.20001132,0.06745714,0.15802573,0.14345458,0.14707504,0.00581188,0.04000109,0.14345458,0.14707504,0.00581188,0.04000109,0.14797851,0.1554129,0.0053,0.0485
+[H]N=c1nc(C([H])([H])[H])onc1[H],0.19088479,0.22268582,0.06675286,0.31916537,0.14951362,0.18149898,0.00335484,0.00110824,0.14951362,0.18149898,0.00335484,0.00110824,0.16190283,0.19161098,0.004,0.0659
+[H]N=c1nc(C([H])([H])[H])nnn1[H],0.12218424,0.1465035,0.00460297,0.01923706,0.11313057,0.14192598,0.00394041,0.0115751,0.11313057,0.14192598,0.00394041,0.0115751,0.12238995,0.15134842,0.0044,0.0163
+[H]N=c1nc(C([H])([H])[H])nno1,0.12332259,0.14963027,0.00404461,0.00433285,0.11210405,0.14060707,0.00355521,0.00851614,0.11210405,0.14060707,0.00355521,0.00851614,0.12184239,0.15639043,0.004,0.017
+[H]C#Cc1nc(C([H])([H])[H])n([H])n1,0.23049134,0.23766074,0.00288916,0.23532429,0.21547623,0.21923506,0.00063381,0.00147344,0.21547623,0.21923506,0.00063381,0.00147344,0.21631388,0.21656377,0.1893,0.0001
+[H]c1noc(C([H])([H])[H])nc1=O,0.14189533,0.17561381,0.00037464,0.0022438,0.1328583,0.17056377,0.00015836,0.00242932,0.1328583,0.17056377,0.00015836,0.00242932,0.14247713,0.18358125,0.0003,0.0036
+[H]n1nnc(C([H])([H])[H])nc1=O,0.11857219,0.1699784,0.00410944,0.0422802,0.11116369,0.16836443,0.00371803,0.0006913,0.11116369,0.16836443,0.00371803,0.0006913,0.12059291,0.17886264,0.0042,0.0397
+[H]c1noc(=O)nc1C([H])([H])[H],0.12848455,0.17341208,0.00317231,0.0425497,0.12259118,0.16270758,0.00273858,0.00067002,0.12259118,0.16270758,0.00273858,0.00067002,0.13246294,0.18020032,0.0031,0.0488
+[H]C([H])([H])c1nnoc(=O)n1,0.11845186,0.16825515,0.00427862,0.00110675,0.10879125,0.15944657,0.00376804,0.00100322,0.10879125,0.15944657,0.00376804,0.00100322,0.11849452,0.17770871,0.0043,0.0002
+[H]C(=O)c1noc(C([H])([H])[H])n1,0.141846,0.23247821,0.00025308,0.03129553,0.13144122,0.1913479,0.00013515,0.00178409,0.13144122,0.1913479,0.00013515,0.00178409,0.13529999,0.20285628,0.0002,0.0025
+[H]OC([H])([H])c1nc(C([H])([H])[H])n([H])n1,0.24429033,0.25275816,0.00632858,0.04838377,0.23698946,0.24077276,0.0060381,0.00760954,0.23698946,0.24077276,0.0060381,0.00760954,0.24581991,0.25509544,0.0065,0.1089
+[H]OC([H])([H])c1noc(C([H])([H])[H])n1,0.23433699,0.26202428,0.0059658,0.08672258,0.22550789,0.22719917,0.00213382,0.00507376,0.22550789,0.22719917,0.00213382,0.00507376,0.23420345,0.2535042,0.005,0.1079
+[H]c1nc(C([H])([H])[H])nnc1N([H])[H],0.11908408,0.1600565,0.00509433,0.05776808,0.11376776,0.16202049,0.00469837,0.05242718,0.11376776,0.16202049,0.00469837,0.05242718,0.1226913,0.16380277,0.0049,0.0668
+[H]Oc1nnc(C([H])([H])[H])nc1[H],0.12214433,0.17417688,0.00522751,0.06825609,0.11649406,0.16618861,0.00485119,6.104e-05,0.11649406,0.16618861,0.00485119,6.104e-05,0.12571944,0.17880384,0.0051,0.0
+[H]C(=O)n1nc([H])nc1C([H])([H])[H],0.17767835,0.20745704,0.001862,0.00257267,0.16911127,0.19277326,0.00170593,0.00166528,0.16911127,0.19277326,0.00170593,0.00166528,0.17490106,0.20645036,0.0015,0.0025
+[H]N=c1c(C([H])([H])[H])nc([H])nn1[H],0.14712542,0.14978336,0.00225749,0.06808622,0.13999258,0.14667396,0.00151925,0.05903172,0.13999258,0.14667396,0.00151925,0.05903172,0.14971308,0.15110955,0.0022,0.0764
+[H]c1nc(C([H])([H])[H])c(=O)n([H])n1,0.12884601,0.16498905,0.0017735,0.10455086,0.12603845,0.16747652,0.0013045,0.10580844,0.12603845,0.16747652,0.0013045,0.10580844,0.13613788,0.16919757,0.002,0.1202
+[H]c1noc(=O)c(C([H])([H])[H])n1,0.12193849,0.17789442,0.00214046,0.11137807,0.11592601,0.17699515,0.00146458,0.11489204,0.11592601,0.17699515,0.00146458,0.11489204,0.12643605,0.18035466,0.0019,0.131
+[H]C(=O)n1nc(C([H])([H])[H])c([H])c1[H],0.20973408,0.23188955,0.32824998,0.05078079,0.17829595,0.20729609,0.00087702,0.02205425,0.17829595,0.20729609,0.00087702,0.02205425,0.1824016,0.2135834,0.0009,0.1741
+[H]C(=O)n1nc(C([H])([H])[H])nc1[H],0.21966852,0.24730627,0.28874352,0.05202106,0.17213894,0.1960039,0.00190385,0.00142115,0.17213894,0.1960039,0.00190385,0.00142115,0.17820115,0.20911469,0.0017,0.0021
+[H]C(=O)n1nc([H])c(C([H])([H])[H])n1,0.18278286,0.20473638,0.00084015,0.32175031,0.17221353,0.20188723,0.00075996,0.00015029,0.17221353,0.20188723,0.00075996,0.00015029,0.17734122,0.20910734,0.0009,0.337
+[H]C(=O)n1nnc(C([H])([H])[H])n1,0.17218291,0.20055051,0.00342108,0.002984,0.15950997,0.18366331,0.00366169,0.00208517,0.15950997,0.18366331,0.00366169,0.00208517,0.16664349,0.19282004,0.0033,0.003
+[H]C([H])([H])c1nc2n(n1)C([H])([H])C2([H])[H],0.25140261,0.27582597,0.01707049,0.0668934,0.2473209,0.25598751,0.00365315,0.04665314,0.2473209,0.25598751,0.00365315,0.04665314,0.2547059,0.25742902,0.0572,0.0045
+[H]c1c(C([H])([H])[H])nnc(C([H])([H])[H])c1[H],0.13685548,0.15928157,0.00411669,0.0,0.12905914,0.15384145,0.0038584,0.0,0.12905914,0.15384145,0.0038584,0.0,0.13979443,0.16866103,0.0042,0.0
+[H]C#Cc1c([H])c(C([H])([H])[H])nn1[H],0.21383948,0.22437893,0.10417733,0.31853264,0.20592438,0.21155282,0.29231716,0.00023848,0.20592438,0.21155282,0.29231716,0.00023848,0.2030878,0.21212078,0.299,0.0
+[H]c1c(C([H])([H])[H])nn([H])c1C#N,0.21449396,0.23640669,0.05883299,0.32553606,0.21362856,0.22180077,0.08752503,0.00302391,0.21362856,0.22180077,0.08752503,0.00302391,0.21552744,0.22155801,0.1711,0.1841
+[H]N=c1c([H])c([H])c(C([H])([H])[H])nn1[H],0.14489763,0.17344784,0.03655568,0.00038743,0.13987337,0.16409487,0.03303776,8.886e-05,0.13987337,0.16409487,0.03303776,8.886e-05,0.14557143,0.18162619,0.0429,0.0006
+[H]C#Cc1nc(C([H])([H])[H])nn1[H],0.21282378,0.21570948,0.0046908,0.26289761,0.19895247,0.20672574,0.00410143,0.27461999,0.19895247,0.20672574,0.00410143,0.27461999,0.20546915,0.21079413,0.2725,0.0026
+[H]c1nc(C([H])([H])[H])nn([H])c1=O,0.12311179,0.15576927,0.00172715,0.07339468,0.11906225,0.15800144,0.00121396,0.06658371,0.11906225,0.15800144,0.00121396,0.06658371,0.12921063,0.15994776,0.0019,0.0755
+[H]c1nc(=O)n([H])nc1C([H])([H])[H],0.13180486,0.15177841,0.00245366,0.04931903,0.12769864,0.15538513,0.00225041,0.04437011,0.12769864,0.15538513,0.00225041,0.04437011,0.13675894,0.1582132,0.003,0.0513
+[H]N([H])c1c(C([H])([H])[H])nn([H])c1C([H])([H])[H],0.21359053,0.21941747,0.03962791,0.06653627,0.21629629,0.22722201,0.11102887,0.006117,0.21629629,0.22722201,0.11102887,0.006117,0.21039724,0.22134486,0.0268,0.1167
+[H]Oc1c(C([H])([H])[H])nn([H])c1C([H])([H])[H],0.21481189,0.23879717,0.00010923,0.00118966,0.22104182,0.2217779,0.1670294,0.00010338,0.22104182,0.2217779,0.1670294,0.00010338,0.21071328,0.22009538,0.0,0.1825
+[H]C(=O)c1c([H])c(C([H])([H])[H])nn1[H],0.18687513,0.2084028,0.06379184,0.37532137,0.14268397,0.18193673,0.00032711,0.03905634,0.14268397,0.18193673,0.00032711,0.03905634,0.14700098,0.18858284,0.0004,0.0588
+[H]OC([H])([H])c1c([H])c(C([H])([H])[H])nn1[H],0.23247836,0.24986828,0.02500831,0.16407119,0.24046746,0.24576049,0.02617885,0.1092933,0.24046746,0.24576049,0.02617885,0.1092933,0.23851047,0.24022667,0.038,0.1684
+[H]OC([H])([H])c1nc(C([H])([H])[H])nn1[H],0.2457247,0.25322232,0.00597392,0.05314132,0.23797859,0.25813312,0.00570164,0.11957166,0.23797859,0.25813312,0.00570164,0.11957166,0.24700324,0.25702478,0.0054,0.1253
+[H]N([H])c1c(C([H])([H])[H])c(C([H])([H])[H])nn1[H],0.21201148,0.23312354,0.01339105,0.08890056,0.21938874,0.23608002,0.02355424,0.11839669,0.21938874,0.23608002,0.02355424,0.11839669,0.20756386,0.23224839,0.0129,0.1462
+[H]N([H])c1c(C([H])([H])[H])nn([H])c1N([H])[H],0.21251927,0.23072752,0.0118535,0.0789991,0.22310581,0.23380969,0.04213271,0.07476863,0.22310581,0.23380969,0.04213271,0.07476863,0.20939031,0.22721373,0.0117,0.0217
+[H]Oc1c(C([H])([H])[H])c(C([H])([H])[H])nn1[H],0.21431026,0.23930633,1.198e-05,0.07307301,0.21472266,0.24577573,2.331e-05,0.07386665,0.21472266,0.24577573,2.331e-05,0.07386665,0.20756019,0.24227728,0.0,0.1062
+[H]Oc1c(N([H])[H])c(C([H])([H])[H])nn1[H],0.22162859,0.25108586,0.00056696,6e-05,0.23098999,0.24518834,0.0001274,0.07546641,0.23098999,0.24518834,0.0001274,0.07546641,0.2180558,0.24112335,0.0004,0.0825
+[H]c1c(C#N)c(C([H])([H])[H])nn1[H],0.22809973,0.24342604,0.04984615,0.15470417,0.22788895,0.23637489,0.09081433,0.08734286,0.22788895,0.23637489,0.09081433,0.08734286,0.22805161,0.23724629,0.1608,0.0124
+[H]OC([H])([H])c1c(C([H])([H])[H])nn([H])c1[H],0.23537201,0.25712926,0.05073778,0.00018186,0.24340779,0.25822227,0.0666114,0.00198181,0.24340779,0.25822227,0.0666114,0.00198181,0.24100943,0.24970799,0.0855,0.0006
+[H]c1c([H])n([H])nc(C([H])([H])[H])c1=O,0.14490517,0.16269197,0.00026745,6.898e-05,0.14195146,0.16707365,0.00015479,2.834e-05,0.14195146,0.16707365,0.00015479,2.834e-05,0.15025697,0.1851872,0.0003,0.0006
+[H]n1nc(C#N)c(C([H])([H])[H])n1,0.22217142,0.25507036,0.11417999,0.11925404,0.2236034,0.22649814,0.14642317,0.00062067,0.2236034,0.22649814,0.14642317,0.00062067,0.22325583,0.23204627,0.1838,0.0007
+[H]C(=O)c1nn([H])nc1C([H])([H])[H],0.14466551,0.20946256,0.00017159,0.17713199,0.13652021,0.20824336,0.00010782,0.00168932,0.13652021,0.20824336,0.00010782,0.00168932,0.14063967,0.20939031,0.0002,0.2118
+[H]OC([H])([H])c1nn([H])nc1C([H])([H])[H],0.22866895,0.2458888,0.08622544,0.00014962,0.23452875,0.23815511,0.04181356,0.05545262,0.23452875,0.23815511,0.04181356,0.05545262,0.23482819,0.24003557,0.1232,0.0022
+[H]N=c1c([H])nn([H])nc1C([H])([H])[H],0.16049748,0.18412751,0.06548851,0.31171711,0.16115681,0.16177467,0.0503147,0.00237661,0.16115681,0.16177467,0.0503147,0.00237661,0.16309351,0.17196847,0.0521,0.002
+[H]N=c1nnn([H])nc1C([H])([H])[H],0.15458657,0.19473604,0.0487923,0.28936973,0.13212466,0.15302555,0.00533569,2.515e-05,0.13212466,0.15302555,0.00533569,2.515e-05,0.14061394,0.15742676,0.0056,0.0353
+[H]C#Cc1onc(C([H])([H])[H])c1[H],0.21785258,0.22342683,0.35885463,0.00244848,0.19998288,0.2009388,0.29867312,0.00084018,0.19998288,0.2009388,0.29867312,0.00084018,0.197399,0.20594322,0.298,0.0004
+[H]c1c(C([H])([H])[H])noc1C#N,0.22711735,0.23155151,0.04153468,0.30330156,0.21063457,0.214602,0.00347881,0.25971835,0.21063457,0.214602,0.00347881,0.25971835,0.21202523,0.22168663,0.2765,0.0033
+[H]N=c1onc(C([H])([H])[H])c([H])c1[H],0.15863562,0.1669107,0.04929811,0.00056283,0.15114147,0.15614264,0.04933641,0.00012301,0.15114147,0.15614264,0.04933641,0.00012301,0.15856231,0.17292028,0.0695,0.0005
+[H]N=c1onc(C([H])([H])[H])nc1[H],0.13686144,0.157713,0.00235024,0.05850181,0.12790185,0.15212543,0.00136392,0.05051359,0.12790185,0.15212543,0.00136392,0.05051359,0.13831711,0.15909885,0.0019,0.0678
+[H]N=c1nc([H])c(C([H])([H])[H])no1,0.13391138,0.14696277,0.00305049,0.02481283,0.12623913,0.1411808,0.00224511,0.02574303,0.12623913,0.1411808,0.00224511,0.02574303,0.13498395,0.14979025,0.0028,0.0349
+[H]C([H])([H])c1noc(C#N)n1,0.20585688,0.22591436,0.00531942,0.18132977,0.19260247,0.21691798,0.00466611,0.19501007,0.19260247,0.21691798,0.00466611,0.19501007,0.20327154,0.21840492,0.0043,0.2206
+[H]c1c(C([H])([H])[H])noc(=O)c1[H],0.14507614,0.17426548,0.00098464,0.06765814,0.13914856,0.17129814,0.00056956,0.06772157,0.13914856,0.17129814,0.00056956,0.06772157,0.15386943,0.17574262,0.0011,0.0801
+[H]C([H])([H])c1noc(C([H])([H])[H])c1C([H])([H])[H],0.23353117,0.25131857,0.12524376,0.00720462,0.23409596,0.24204215,0.16492389,0.00615333,0.23409596,0.24204215,0.16492389,0.00615333,0.22932682,0.24766473,0.1698,0.0057
+[H]N([H])c1c(C([H])([H])[H])noc1C([H])([H])[H],0.2074294,0.21259275,0.12377507,0.01085097,0.20300715,0.21970695,0.13342687,0.00740533,0.20300715,0.21970695,0.13342687,0.00740533,0.20502081,0.20715962,0.122,0.0315
+[H]C(=O)c1onc(C([H])([H])[H])c1[H],0.14377187,0.21023697,0.00030967,0.08319913,0.13229234,0.19798573,0.00019288,0.00275522,0.13229234,0.19798573,0.00019288,0.00275522,0.13812969,0.20216539,0.0003,0.3315
+[H]N([H])C([H])([H])c1nc(C([H])([H])[H])no1,0.23435797,0.24429521,0.005298,0.01793914,0.20160179,0.22680309,0.01285089,0.00425201,0.20160179,0.22680309,0.01285089,0.00425201,0.23014265,0.23482819,0.0197,0.0042
+[H]OC([H])([H])c1onc(C([H])([H])[H])c1[H],0.24076421,0.2486181,0.12789075,0.00469805,0.2358071,0.24068121,0.08536648,0.10806325,0.2358071,0.24068121,0.08536648,0.10806325,0.2343872,0.2465843,0.1948,0.0038
+[H]OC([H])([H])c1nc(C([H])([H])[H])no1,0.23580468,0.25896324,0.00484121,0.10291655,0.22649904,0.23136108,0.0147359,0.03598519,0.22649904,0.23136108,0.0147359,0.03598519,0.23626876,0.25102729,0.0038,0.1252
+[H]N([H])c1onc(C([H])([H])[H])c1C([H])([H])[H],0.21571412,0.22098917,0.04659278,0.14903895,0.2189345,0.2245004,0.12225123,0.05134835,0.2189345,0.2245004,0.12225123,0.05134835,0.21073901,0.21826527,0.0289,0.1544
+[H]N([H])c1onc(C([H])([H])[H])c1N([H])[H],0.21656445,0.21971238,0.17526261,0.01933511,0.2180858,0.22890008,0.16181812,0.00307652,0.2180858,0.22890008,0.16181812,0.00307652,0.21416404,0.21690554,0.0819,0.0968
+[H]c1onc(C([H])([H])[H])c1C#N,0.23476395,0.24411097,0.07330768,0.07461863,0.23019067,0.23103523,0.11893842,0.00216547,0.23019067,0.23103523,0.11893842,0.00216547,0.22675436,0.24161946,0.1239,0.0025
+[H]C(=O)c1c(C([H])([H])[H])noc1[H],0.14764094,0.21456962,0.0001358,0.16629099,0.14052663,0.20892847,0.00010767,0.08143962,0.14052663,0.20892847,0.00010767,0.08143962,0.14497241,0.20868472,0.0002,0.1454
+[H]OC([H])([H])c1c(C([H])([H])[H])noc1[H],0.23732133,0.2530201,0.07495528,0.00637816,0.23836531,0.24328346,0.07749775,0.00580851,0.23836531,0.24328346,0.07749775,0.00580851,0.23528756,0.24826742,0.0981,0.005
+[H]c1onc(C([H])([H])[H])c(=O)c1[H],0.13998226,0.19538845,0.00028082,0.19126127,0.13377591,0.18142758,0.00018168,0.00023315,0.13377591,0.18142758,0.00018168,0.00023315,0.14171275,0.1989535,0.0003,0.0015
+[H]N=c1nc([H])onc1C([H])([H])[H],0.19899961,0.21959153,0.05488272,0.27674346,0.1723281,0.19002232,1.801e-05,0.00440795,0.1723281,0.19002232,1.801e-05,0.00440795,0.18116682,0.19945329,0.0,0.0541
+[H]c1nc(=O)c(C([H])([H])[H])no1,0.14395038,0.17652696,0.00031754,0.00211078,0.13640236,0.17159239,0.00012334,0.00222569,0.13640236,0.17159239,0.00012334,0.00222569,0.1444469,0.18409207,0.0002,0.0033
+[H]C#Cc1nonc1C([H])([H])[H],0.21592791,0.21897355,0.14489575,1.42e-06,0.19930295,0.20775284,0.00055712,0.14278859,0.19930295,0.20775284,0.00055712,0.14278859,0.20528908,0.20899341,0.0007,0.1624
+[H]C([H])([H])c1nonc1C#N,0.22105188,0.26117563,0.09951789,0.06672444,0.20537911,0.2229212,0.00037822,0.00445298,0.20537911,0.2229212,0.00037822,0.00445298,0.21118735,0.22546446,0.0006,0.1424
+[H]OC([H])([H])c1nonc1C([H])([H])[H],0.22675158,0.23189656,0.00278256,0.07578587,0.21605473,0.22744103,0.00145853,0.02335525,0.21605473,0.22744103,0.00145853,0.02335525,0.22115009,0.24007967,0.0003,0.0966
+[H]N=c1c([H])nonc1C([H])([H])[H],0.18524476,0.19249752,0.15375479,0.16190942,0.14678625,0.18147855,0.00158663,0.00293403,0.14678625,0.18147855,0.00158663,0.00293403,0.1565705,0.19294131,0.0015,0.1206
+[H]N=c1nnonc1C([H])([H])[H],0.13809187,0.16044937,0.00278824,0.00350975,0.12547609,0.15249082,0.00287554,0.00267099,0.12547609,0.15249082,0.00287554,0.00267099,0.13335963,0.16323683,0.003,0.0029
+[H]C([H])([H])c1nonnc1=O,0.11200215,0.13988353,0.00025904,0.00407025,0.10098597,0.1344643,0.00041034,0.00367561,0.10098597,0.1344643,0.00041034,0.00367561,0.10900952,0.14479234,0.0004,0.0047
+[H]c1nn2c(c1[H])C([H])(C([H])([H])[H])C2([H])[H],0.23770463,0.25898832,0.03868946,0.06347353,0.24710459,0.25575008,0.04101253,0.00997467,0.24710459,0.25575008,0.04101253,0.00997467,0.24429482,0.25112652,0.0616,0.0693
+[H]c1nc2n(n1)C([H])([H])C2([H])C([H])([H])[H],0.25343889,0.25487131,0.00299672,0.01419952,0.24533145,0.26067563,0.00320811,0.05182615,0.24533145,0.26067563,0.00320811,0.05182615,0.25527184,0.25830366,0.0033,0.0595
+[H]c1nnn2c1C([H])(C([H])([H])[H])C2([H])[H],0.22731624,0.23874669,0.00738549,0.05265377,0.21494373,0.24873738,0.0089574,0.08198841,0.21494373,0.24873738,0.0089574,0.08198841,0.21931997,0.2435194,0.0087,0.1052
+[H]c1nn([H])c(C([H])([H])C([H])([H])[H])c1C([H])([H])[H],0.2315752,0.24731705,0.06714117,0.02799998,0.23868304,0.25062079,0.12866369,0.03162092,0.23868304,0.25062079,0.12866369,0.03162092,0.23332147,0.24398612,0.1431,0.0019
+[H]c1noc(C([H])([H])C([H])([H])[H])c1C([H])([H])[H],0.22871088,0.24829509,0.12673285,0.00751196,0.22971386,0.23874985,0.16641631,0.00713659,0.22971386,0.23874985,0.16641631,0.00713659,0.22378502,0.24292774,0.1636,0.0062
+[H]C([H])([H])c1nnoc1C([H])([H])C([H])([H])[H],0.21326889,0.2185031,0.12368898,0.00778221,0.20485324,0.21594471,0.0086656,0.13704147,0.20485324,0.21594471,0.0086656,0.13704147,0.20735072,0.21075371,0.0078,0.1396
+[H]c1nn([H])c(C([H])([H])[H])c1C([H])([H])C([H])([H])[H],0.23227667,0.24841662,0.06015099,0.00677671,0.24043824,0.25227377,0.10335397,0.00757391,0.24043824,0.25227377,0.10335397,0.00757391,0.23550805,0.24351573,0.1226,0.0042
+[H]n1nnc(C([H])([H])C([H])([H])[H])c1C([H])([H])[H],0.22055753,0.22963572,0.00928331,0.08481109,0.20843275,0.23652353,0.01009526,0.12400807,0.20843275,0.23652353,0.01009526,0.12400807,0.21274184,0.23107608,0.0095,0.1379
+[H]c1noc(C([H])([H])[H])c1C([H])([H])C([H])([H])[H],0.22952844,0.24864508,0.10877858,0.00771559,0.23037438,0.23858833,0.14339787,0.00747803,0.23037438,0.23858833,0.14339787,0.00747803,0.22490587,0.24321071,0.142,0.0065
+[H]C([H])([H])c1onnc1C([H])([H])C([H])([H])[H],0.21366312,0.21855699,0.10798031,0.00744598,0.2047115,0.21634044,0.008507,0.11918382,0.2047115,0.21634044,0.008507,0.11918382,0.20724415,0.21157322,0.0077,0.123
+[H]c1nn([H])c(C([H])([H])C([H])([H])[H])c1N([H])[H],0.20735287,0.21692107,0.07306805,0.0342003,0.20784367,0.22409353,0.10896529,0.01235805,0.20784367,0.22409353,0.10896529,0.01235805,0.20359494,0.2179235,0.0576,0.0818
+[H]c1noc(C([H])([H])C([H])([H])[H])c1N([H])[H],0.19936442,0.21330357,0.11332349,0.00635987,0.19556297,0.22091162,0.12238523,0.01010674,0.19556297,0.22091162,0.12238523,0.01010674,0.19668239,0.20735439,0.1291,0.0049
+[H]N([H])c1nnn([H])c1C([H])([H])C([H])([H])[H],0.20466924,0.2222879,0.10254623,0.00874264,0.20162521,0.21419551,0.10133051,0.02505503,0.20162521,0.21419551,0.10133051,0.02505503,0.20358024,0.21729509,0.1167,0.011
+[H]N([H])c1nnoc1C([H])([H])C([H])([H])[H],0.18939561,0.22197291,0.10946333,0.00943469,0.18364966,0.20827216,0.09705991,0.01402623,0.18364966,0.20827216,0.09705991,0.01402623,0.18709817,0.21064713,0.1171,0.0119
+[H]c1nn([H])c(N([H])[H])c1C([H])([H])C([H])([H])[H],0.2083518,0.23007112,0.01073732,0.08986141,0.21259226,0.23351704,0.02216768,0.10364368,0.21259226,0.23351704,0.02216768,0.10364368,0.20349939,0.22848158,0.0111,0.1222
+[H]N([H])c1c(C([H])([H])C([H])([H])[H])nnn1[H],0.21531021,0.21953791,0.06870145,0.01060968,0.20901972,0.22392772,0.02715363,0.06530062,0.20901972,0.22392772,0.02715363,0.06530062,0.20990847,0.21361648,0.038,0.0072
+[H]c1noc(N([H])[H])c1C([H])([H])C([H])([H])[H],0.21216431,0.21681852,0.06835105,0.10565049,0.21475237,0.22131706,0.09761948,0.07417729,0.21475237,0.22131706,0.09761948,0.07417729,0.20751609,0.21413464,0.0482,0.1159
+[H]N([H])c1onnc1C([H])([H])C([H])([H])[H],0.19551721,0.21443682,0.14928263,0.00613133,0.20090878,0.21661791,0.13778543,0.00859063,0.20090878,0.21661791,0.13778543,0.00859063,0.19626345,0.21066551,0.1418,0.0066
+[H]Oc1c([H])nn([H])c1C([H])([H])C([H])([H])[H],0.21455495,0.22064842,0.10676354,0.01681855,0.22020169,0.23132822,0.15052597,0.01122145,0.22020169,0.23132822,0.15052597,0.01122145,0.21348786,0.22014683,0.0364,0.134
+[H]Oc1nnn([H])c1C([H])([H])C([H])([H])[H],0.21071814,0.22877434,0.12623043,0.01091019,0.21503464,0.21581543,0.15573484,0.01289234,0.21503464,0.21581543,0.15573484,0.01289234,0.21277124,0.22032323,0.1709,0.0104
+[H]Oc1nnoc1C([H])([H])C([H])([H])[H],0.19245049,0.22528927,0.12928644,0.00963958,0.19465046,0.21027344,0.1407332,0.01072146,0.19465046,0.21027344,0.1407332,0.01072146,0.19271714,0.21305789,0.1469,0.0094
+[H]Oc1c(C([H])([H])C([H])([H])[H])c([H])nn1[H],0.21295659,0.23633899,0.00481154,0.07117423,0.21431765,0.24372465,0.00656408,0.07850717,0.21431765,0.24372465,0.00656408,0.07850717,0.20660838,0.23757704,0.0045,0.0966
+[H]c1c(C([H])([H])[H])nn([H])c1C([H])([H])C([H])([H])[H],0.23571042,0.25246118,0.03148106,0.11546486,0.24486361,0.25123406,0.02948012,0.18742853,0.24486361,0.25123406,0.02948012,0.18742853,0.24315191,0.24467701,0.1118,0.0831
+[H]c1c(C([H])([H])[H])noc1C([H])([H])C([H])([H])[H],0.24058414,0.25028311,0.14464018,0.00614932,0.24087949,0.24148569,0.21831049,0.00595061,0.24087949,0.24148569,0.21831049,0.00595061,0.23512953,0.24811307,0.2148,0.0051
+[H]c1c(N([H])[H])nn([H])c1C([H])([H])C([H])([H])[H],0.21466642,0.22721642,0.04230893,0.01412893,0.2146682,0.23641617,0.0407601,0.0234063,0.2146682,0.23641617,0.0407601,0.0234063,0.22026076,0.22494262,0.0426,0.0145
+[H]Oc1nn([H])c(C([H])([H])C([H])([H])[H])c1[H],0.22479449,0.24336548,0.05414424,0.013222,0.22966272,0.24936775,0.05167443,0.0471657,0.22966272,0.24936775,0.05167443,0.0471657,0.23172287,0.24186936,0.055,0.0384
+[H]Oc1noc(C([H])([H])C([H])([H])[H])c1[H],0.23552336,0.25028699,0.04409211,0.23467077,0.23897841,0.24771151,0.05377043,0.22785557,0.23897841,0.24771151,0.05377043,0.22785557,0.23938511,0.24557002,0.185,0.0913
+[H]c1nn(C([H])([H])[H])c([H])c1C([H])([H])C([H])([H])[H],0.22788365,0.25872505,0.08909978,0.02473257,0.23577356,0.24985847,0.12360945,0.00648053,0.23577356,0.24985847,0.12360945,0.00648053,0.23066817,0.24912368,0.1217,0.0351
+[H]c1c(C([H])([H])C([H])([H])[H])nnn1C([H])([H])[H],0.22105547,0.23150112,0.00573849,0.06265181,0.20945908,0.23840973,0.00667152,0.08975083,0.20945908,0.23840973,0.00667152,0.08975083,0.21454624,0.23296132,0.0069,0.0966
+[H]c1nnc(C([H])([H])C([H])([H])[H])c([H])n1,0.11753549,0.14938563,0.00526717,3.335e-05,0.11074503,0.14427206,0.00496952,3.058e-05,0.11074503,0.14427206,0.00496952,3.058e-05,0.12034669,0.15819482,0.0051,0.0
+[H]c1nnn(C([H])([H])[H])c1C([H])([H])C([H])([H])[H],0.22304319,0.23694422,0.00691703,0.10108818,0.21044418,0.24258801,0.00746546,0.16318189,0.21044418,0.24258801,0.00746546,0.16318189,0.216516,0.23750722,0.008,0.1724
+[H]c1nnnnc1C([H])([H])C([H])([H])[H],0.11829179,0.12887435,0.00524468,6.185e-05,0.11254937,0.12390179,0.00556461,6.927e-05,0.11254937,0.12390179,0.00556461,6.927e-05,0.12295589,0.1360019,0.0059,0.0001
+[H]c1c(C([H])([H])C([H])([H])[H])c(C([H])([H])[H])nn1[H],0.23227746,0.25854453,0.05243309,0.00108521,0.24203582,0.2545605,0.06941734,0.00598128,0.24203582,0.2545605,0.06941734,0.00598128,0.23779386,0.25332045,0.0912,0.0233
+[H]c1c(C([H])([H])C([H])([H])[H])c(N([H])[H])nn1[H],0.21546632,0.22115491,0.07157473,0.01630015,0.21684119,0.22599064,0.07115873,0.02719835,0.21684119,0.22599064,0.07115873,0.02719835,0.21754131,0.22165356,0.0215,0.0909
+[H]Oc1nn([H])c([H])c1C([H])([H])C([H])([H])[H],0.22392209,0.23993541,0.09034782,0.00201988,0.23124813,0.24974978,0.10713663,0.00120568,0.23124813,0.24974978,0.10713663,0.00120568,0.22953261,0.23900659,0.1166,0.0016
+[H]c1onc(C([H])([H])[H])c1C([H])([H])C([H])([H])[H],0.23558703,0.24951294,0.07377998,0.00634765,0.23967889,0.24015622,0.08460794,0.00800776,0.23967889,0.24015622,0.08460794,0.00800776,0.23349419,0.24530542,0.0979,0.0052
+[H]Oc1noc([H])c1C([H])([H])C([H])([H])[H],0.23419919,0.25555315,0.07871662,0.09373559,0.24003878,0.25108318,0.08305282,0.08237079,0.24003878,0.25108318,0.08305282,0.08237079,0.23788573,0.24641525,0.1178,0.0606
+[H]C([H])([H])c1noc(C([H])([H])C([H])([H])[H])n1,0.2312255,0.25890216,0.00550815,0.10748264,0.2228148,0.25572455,0.00486042,0.15868888,0.2228148,0.25572455,0.00486042,0.15868888,0.23131128,0.25336087,0.0045,0.1599
+[H]N([H])c1nc(C([H])([H])C([H])([H])[H])n([H])n1,0.22168483,0.23812915,0.07722526,0.01091185,0.2193428,0.23913757,0.07197142,0.00537398,0.2193428,0.23913757,0.07197142,0.00537398,0.22776864,0.23527653,0.0912,0.009
+[H]Oc1nc(C([H])([H])C([H])([H])[H])n([H])n1,0.23292622,0.25341188,0.11027935,0.00139133,0.23579089,0.24265291,0.1227425,0.00635295,0.23579089,0.24265291,0.1227425,0.00635295,0.2397673,0.24882601,0.14,0.0039
+[H]Oc1noc(C([H])([H])C([H])([H])[H])n1,0.23268245,0.24047201,0.08290734,0.00767206,0.23280376,0.23380531,0.00722508,0.08237848,0.23280376,0.23380531,0.00722508,0.08237848,0.23933733,0.24171501,0.1013,0.0063
+[H]c1nc(C([H])([H])C([H])([H])[H])n(C([H])([H])[H])n1,0.23660278,0.25150706,0.00474055,0.07179698,0.22866359,0.25437227,0.00430621,0.15586234,0.22866359,0.25437227,0.00430621,0.15586234,0.23876037,0.25207832,0.0043,0.1636
+[H]c1nnnc(C([H])([H])C([H])([H])[H])n1,0.11772727,0.14601066,0.00656737,5.893e-05,0.10709677,0.13471352,0.00602733,1.92e-05,0.10709677,0.13471352,0.00602733,1.92e-05,0.11742512,0.14938968,0.0061,0.0
+[H]c1c(C([H])([H])C([H])([H])[H])nn(C([H])([H])[H])c1[H],0.23109199,0.2609427,0.1053643,0.01805641,0.23876272,0.25247699,0.14984134,0.00520968,0.23876272,0.25247699,0.14984134,0.00520968,0.23503031,0.25042828,0.1535,0.055
+[H]c1nc(C([H])([H])C([H])([H])[H])nn1C([H])([H])[H],0.23645728,0.24635679,0.00446796,0.07454375,0.22973625,0.25235147,0.00429635,0.13472423,0.22973625,0.25235147,0.00429635,0.13472423,0.23773139,0.24884071,0.0041,0.129
+[H]c1nn(C([H])([H])[H])nc1C([H])([H])C([H])([H])[H],0.22707051,0.24210631,0.14884901,3.899e-05,0.2324479,0.23463383,0.00700535,0.19141576,0.2324479,0.23463383,0.00700535,0.19141576,0.22987806,0.23619159,0.2043,0.0006
+[H]C([H])([H])n1nnc(C([H])([H])C([H])([H])[H])n1,0.22260703,0.23871067,0.00673836,0.09114896,0.21236559,0.23484707,0.00774524,6.32e-06,0.21236559,0.23484707,0.00774524,6.32e-06,0.21957722,0.23924913,0.0078,0.0
+[H]n1nc(C([H])([H])C([H])([H])[H])n([H])c1=O,0.23282733,0.23872952,0.08031295,0.05482972,0.23140685,0.2473181,0.12503746,0.00686134,0.23140685,0.2473181,0.12503746,0.00686134,0.23377348,0.23986285,0.0936,0.0531
+[H]n1nc(C([H])([H])C([H])([H])[H])oc1=O,0.24132792,0.25790556,0.18844605,0.00107864,0.23694492,0.25406842,0.17503753,0.00214948,0.23694492,0.25406842,0.17503753,0.00214948,0.23991797,0.25645149,0.192,0.0008
+[H]c1c(C([H])([H])C([H])([H])[H])nn([H])c1C([H])([H])[H],0.23599464,0.26129776,0.0520401,0.14444515,0.24510644,0.25368314,0.0629676,0.0063998,0.24510644,0.25368314,0.0629676,0.0063998,0.24335036,0.24916778,0.1126,0.1088
+[H]n1nc(C([H])([H])C([H])([H])[H])nc1C([H])([H])[H],0.23886464,0.25056066,0.00537464,0.04388287,0.23108251,0.25521432,0.00523478,0.0901495,0.23108251,0.25521432,0.00523478,0.0901495,0.24026341,0.25381289,0.0047,0.1091
+[H]c1c(C([H])([H])C([H])([H])[H])nn([H])c1N([H])[H],0.21410772,0.23693124,0.01206818,0.09669372,0.22410151,0.23936626,0.03748411,0.10182418,0.22410151,0.23936626,0.03748411,0.10182418,0.21006282,0.23500826,0.0125,0.1481
+[H]N([H])c1nc(C([H])([H])C([H])([H])[H])nn1[H],0.22672587,0.25301086,0.00990249,0.10982884,0.23665271,0.24756274,0.02973021,0.00584133,0.23665271,0.24756274,0.02973021,0.00584133,0.22340282,0.24817922,0.0093,0.1272
+[H]Oc1c([H])c(C([H])([H])C([H])([H])[H])nn1[H],0.2253098,0.24477835,0.00061121,0.05471178,0.23286903,0.25131239,0.00048171,0.06501756,0.23286903,0.25131239,0.00048171,0.06501756,0.21923913,0.2479183,0.0009,0.0986
+[H]c1c(C([H])([H])[H])c(C([H])([H])C([H])([H])[H])nn1[H],0.23162991,0.25925606,0.06028278,0.00194274,0.24126291,0.25366025,0.07722966,0.00639077,0.24126291,0.25366025,0.07722966,0.00639077,0.2371728,0.25377982,0.0994,0.0341
+[H]Oc1c(C([H])([H])C([H])([H])[H])nn([H])c1[H],0.21636784,0.22026389,0.0963941,0.01455644,0.22048589,0.2264526,0.05080124,0.07782004,0.22048589,0.2264526,0.05080124,0.07782004,0.21519302,0.22249144,0.0066,0.1343
+[H]n1nc(C([H])([H])[H])c(C([H])([H])C([H])([H])[H])n1,0.22816812,0.24617032,0.08890549,5.6e-06,0.23699926,0.23879907,0.00316266,0.11048285,0.23699926,0.23879907,0.00316266,0.11048285,0.23415935,0.24030016,0.1308,0.0002
+[H]N([H])c1nn([H])nc1C([H])([H])C([H])([H])[H],0.20737444,0.22543833,0.10711921,0.0126394,0.20978744,0.22956131,0.10899334,0.01896597,0.20978744,0.22956131,0.10899334,0.01896597,0.21171654,0.22170133,0.1315,0.013
+[H]Oc1nn([H])nc1C([H])([H])C([H])([H])[H],0.21587932,0.24830807,0.12282766,0.0009114,0.22401349,0.24173771,0.13920479,0.00045971,0.22401349,0.24173771,0.13920479,0.00045971,0.22150288,0.24419559,0.1521,0.0002
+[H]n1c(C([H])([H])C([H])([H])[H])noc1=O,0.25267593,0.25499189,0.07710144,0.00252221,0.24489677,0.2500898,0.00203733,0.07381633,0.24489677,0.2500898,0.00203733,0.07381633,0.25229147,0.2533131,0.0013,0.0879
+[H]c1c(C([H])([H])C([H])([H])[H])noc1C([H])([H])[H],0.240367,0.25051386,0.13520696,0.00619601,0.24089335,0.2412612,0.18651061,0.01410106,0.24089335,0.2412612,0.18651061,0.01410106,0.23565872,0.24798812,0.1932,0.0051
+[H]C([H])([H])c1nc(C([H])([H])C([H])([H])[H])no1,0.23162913,0.26034392,0.00533352,0.07799224,0.22304767,0.25669107,0.00476582,0.12850195,0.22304767,0.25669107,0.00476582,0.12850195,0.23139948,0.25453685,0.0044,0.1379
+[H]c1c(C([H])([H])C([H])([H])[H])noc1N([H])[H],0.22263229,0.22748253,0.1464394,0.07822356,0.22467762,0.23668337,0.18429202,0.00852658,0.22467762,0.23668337,0.18429202,0.00852658,0.21873566,0.22501612,0.0957,0.1126
+[H]N([H])c1nc(C([H])([H])C([H])([H])[H])no1,0.24283588,0.24943946,0.18915659,0.03606157,0.24176158,0.24493065,0.00849564,0.16479345,0.24176158,0.24493065,0.00849564,0.16479345,0.24135119,0.24763165,0.1385,0.0452
+[H]C([H])([H])c1nonc1C([H])([H])C([H])([H])[H],0.22704796,0.2319732,4.327e-05,0.07828623,0.21721788,0.24314393,1.035e-05,0.08626887,0.21721788,0.24314393,1.035e-05,0.08626887,0.22152493,0.24098003,0.0,0.1085
+[H]N([H])c1nonc1C([H])([H])C([H])([H])[H],0.20692308,0.2309543,0.09133951,0.00016635,0.20730002,0.22160707,0.07533646,0.00064539,0.20730002,0.22160707,0.07533646,0.00064539,0.2124111,0.22566658,0.0989,0.0009
+[H]c1nn([H])c(C([H])([H])C([H])([H])C([H])([H])[H])c1[H],0.23973723,0.25494556,0.05614891,0.08885619,0.24915332,0.25324646,0.15310021,0.00766077,0.24915332,0.25324646,0.15310021,0.00766077,0.24298286,0.25031068,0.1874,0.0124
+[H]c1nnn([H])c1C([H])([H])C([H])([H])C([H])([H])[H],0.22188428,0.23838792,0.00877049,0.11473689,0.20949231,0.24540854,0.00981027,0.19051379,0.20949231,0.24540854,0.00981027,0.19051379,0.21468588,0.23910581,0.0093,0.2007
+[H]c1nnoc1C([H])([H])C([H])([H])C([H])([H])[H],0.21944207,0.22148687,0.00722081,0.1559903,0.20578158,0.22421086,0.0084935,0.17740497,0.20578158,0.22421086,0.0084935,0.17740497,0.20899709,0.21875403,0.0076,0.1771
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+[H]c1c(C([H])([H])C([H])([H])C([H])([H])[H])nnn1[H],0.2219308,0.23350344,0.00771283,0.05239783,0.2098384,0.2423868,0.00894728,0.06803728,0.2098384,0.2423868,0.00894728,0.06803728,0.21411627,0.2367171,0.0083,0.0868
+[H]c1onnc1C([H])([H])C([H])([H])C([H])([H])[H],0.21697547,0.2188475,0.07240732,0.00657165,0.20474811,0.22095608,0.00733197,0.06933517,0.20474811,0.22095608,0.00733197,0.06933517,0.20710817,0.21575896,0.0066,0.0774
+[H]c1nc(C([H])([H])C([H])([H])C([H])([H])[H])n([H])n1,0.24203188,0.25878253,0.00507191,0.05005438,0.23441521,0.26478217,0.00492285,0.20943953,0.23441521,0.26478217,0.00492285,0.20943953,0.24332096,0.26121788,0.0047,0.2076
+[H]c1c(C([H])([H])C([H])([H])C([H])([H])[H])nn([H])c1[H],0.23755742,0.26800796,0.05030781,0.06846874,0.24815943,0.25500462,0.0651359,0.00551779,0.24815943,0.25500462,0.0651359,0.00551779,0.24489383,0.2560693,0.0845,0.0687
+[H]c1nc(C([H])([H])C([H])([H])C([H])([H])[H])nn1[H],0.23816908,0.25107542,0.00526988,0.03536024,0.23110276,0.25904207,0.00553821,0.05701875,0.23110276,0.25904207,0.00553821,0.05701875,0.2383745,0.25615382,0.005,0.0739
+[H]n1nnc(C([H])([H])C([H])([H])C([H])([H])[H])n1,0.22198446,0.24053344,0.00822545,0.04340572,0.21109325,0.2364021,0.009805,1.405e-05,0.21109325,0.2364021,0.009805,1.405e-05,0.21762216,0.24041409,0.0092,0.0
+[H]c1onc(C([H])([H])C([H])([H])C([H])([H])[H])c1[H],0.24294882,0.25029663,0.08352143,0.00523854,0.24075842,0.24844489,0.00523297,0.11199428,0.24075842,0.24844489,0.00523297,0.11199428,0.24149819,0.2467607,0.1214,0.0044
+[H]c1nc(C([H])([H])C([H])([H])C([H])([H])[H])no1,0.23065028,0.26013814,0.005406,0.04112379,0.22213809,0.25964625,0.0050939,0.05948559,0.22213809,0.25964625,0.0050939,0.05948559,0.22906589,0.25796924,0.0046,0.08
+[H]c1nonc1C([H])([H])C([H])([H])C([H])([H])[H],0.22597564,0.2340272,2.88e-05,0.07008841,0.21536964,0.24442734,7.541e-05,0.06667961,0.21536964,0.24442734,7.541e-05,0.06667961,0.21960662,0.24274032,0.0001,0.0875
+[H]C([H])([H])C([H])([H])C([H])([H])c1nnon1,0.21372129,0.22725676,0.0057686,0.00029862,0.19902741,0.21712466,0.00663451,0.00114106,0.19902741,0.21712466,0.00663451,0.00114106,0.20258066,0.22249512,0.0062,0.0008
+[H]c1nnn(C([H])([H])C([H])([H])C([H])([H])[H])c1[H],0.22237687,0.23915299,0.00588778,0.07149889,0.21019371,0.24714399,0.006894,0.09247865,0.21019371,0.24714399,0.006894,0.09247865,0.21616321,0.24107557,0.0071,0.1001
+[H]c1nc([H])n(C([H])([H])C([H])([H])C([H])([H])[H])n1,0.23734638,0.25261328,0.00424006,0.09016494,0.2301342,0.2604448,0.00423458,0.15305122,0.2301342,0.2604448,0.00423458,0.15305122,0.23845902,0.25567976,0.0042,0.148
+[H]c1nnc([H])n1C([H])([H])C([H])([H])C([H])([H])[H],0.22308593,0.26616276,3.76e-06,0.09762234,0.21514161,0.23902145,1.298e-05,0.01648516,0.21514161,0.23902145,1.298e-05,0.01648516,0.22802956,0.24096533,0.0,0.0125
+[H]c1nnnn1C([H])([H])C([H])([H])C([H])([H])[H],0.22394384,0.24082515,0.00018507,0.00850842,0.21379543,0.2292592,0.0016286,0.00931586,0.21379543,0.2292592,0.0016286,0.00931586,0.22506022,0.23470692,0.0035,0.008
+[H]c1nn(C([H])([H])C([H])([H])C([H])([H])[H])nc1[H],0.23312618,0.24333813,0.16661207,0.00010125,0.23353763,0.24182492,9.292e-05,0.2085949,0.23353763,0.24182492,9.292e-05,0.2085949,0.23664361,0.23690085,0.2169,0.0002
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+[H]c1c(C([H])([H])[H])nn(C([H])([H])C([H])([H])[H])c1[H],0.23134578,0.26141442,0.10495555,0.03333663,0.23929789,0.25455207,0.13963074,0.00527153,0.23929789,0.25455207,0.13963074,0.00527153,0.23527653,0.25108242,0.143,0.053
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+[H]Oc1nc([H])n(C([H])([H])C([H])([H])[H])n1,0.22968008,0.24559995,0.10887081,0.00598327,0.23279259,0.23907215,0.12794509,0.00637257,0.23279259,0.23907215,0.12794509,0.00637257,0.23311935,0.24680479,0.1363,0.0052
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+[H]c1nn(C([H])([H])C([H])([H])[H])c(=O)o1,0.2272109,0.25873695,0.11673752,0.00428939,0.22555088,0.24863356,0.11050814,0.0033134,0.22555088,0.24863356,0.11050814,0.0033134,0.22793402,0.25882917,0.1221,0.0029
+[H]N([H])c1nnn(C([H])([H])C([H])([H])[H])n1,0.20760156,0.22691279,0.09050679,0.00697046,0.20538536,0.21671604,0.09513876,0.00836298,0.20538536,0.21671604,0.09513876,0.00836298,0.21067653,0.22318968,0.1173,0.0074
+[H]c1nnn(C([H])([H])C([H])([H])[H])c1C([H])([H])[H],0.22191406,0.235848,0.00828161,0.08646724,0.20910106,0.24171819,0.00874107,0.12221329,0.20910106,0.24171819,0.00874107,0.12221329,0.21497253,0.2367906,0.0088,0.1326
+[H]n1nnn(C([H])([H])C([H])([H])[H])c1=O,0.21439236,0.21617628,0.08326744,0.01147408,0.20772779,0.21583757,0.00849913,0.09362548,0.20772779,0.21583757,0.00849913,0.09362548,0.21679162,0.21952577,0.0104,0.106
+[H]C([H])([H])C([H])([H])n1nnoc1=O,0.21713332,0.21775293,0.06270104,0.04147077,0.20594287,0.21849599,0.00714382,0.09216674,0.20594287,0.21849599,0.00714382,0.09216674,0.21714809,0.22292141,0.0088,0.1073
+[H]c1noc(=NC([H])([H])C([H])([H])[H])n1[H],0.21158238,0.22158988,0.05454903,0.00089255,0.20611377,0.22348602,0.04640743,0.00014492,0.20611377,0.22348602,0.04640743,0.00014492,0.21450214,0.22435463,0.0651,0.0007
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+[H]C([H])([H])C([H])([H])N=c1onno1,0.197265,0.21579617,0.01675761,0.00379509,0.18359339,0.18902976,0.01087586,0.00218997,0.18359339,0.18902976,0.01087586,0.00218997,0.20206617,0.21862541,0.0164,0.0054
+[H]c1noc(N([H])C([H])([H])C([H])([H])[H])c1[H],0.2114514,0.21983789,0.28384563,0.00975427,0.21552945,0.22946264,0.26087803,0.00184571,0.21552945,0.22946264,0.26087803,0.00184571,0.21064346,0.21741268,0.2557,0.0086
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+[H]c1noc([H])c1N([H])C([H])([H])C([H])([H])[H],0.19527682,0.22483517,0.05663884,0.00831903,0.1939182,0.23760283,0.05128988,0.01063536,0.1939182,0.23760283,0.05128988,0.01063536,0.19665666,0.22378502,0.0589,0.0094
+[H]c1onnc1N([H])C([H])([H])C([H])([H])[H],0.17727312,0.22378251,0.05174885,0.00743476,0.17531522,0.20923311,0.04047306,0.00887946,0.17531522,0.20923311,0.04047306,0.00887946,0.18017459,0.21088233,0.0526,0.0075
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+[H]c1noc(N([H])C([H])([H])C([H])([H])[H])n1,0.22836599,0.24237022,0.29559386,0.00346346,0.23154855,0.24051129,0.2536968,0.00316434,0.23154855,0.24051129,0.2536968,0.00316434,0.22976413,0.24239855,0.2502,0.0036
+[H]c1c(N([H])C([H])([H])C([H])([H])[H])nn([H])c1[H],0.20674552,0.22857377,0.06625856,0.00176191,0.20859745,0.23621323,0.06932272,0.00408373,0.20859745,0.23621323,0.06932272,0.00408373,0.2125434,0.22936724,0.0848,0.0243
+[H]c1nc(N([H])C([H])([H])C([H])([H])[H])nn1[H],0.21005584,0.23576402,0.04324291,0.0028085,0.20886846,0.23673751,0.0402854,0.00711929,0.20886846,0.23673751,0.0402854,0.00711929,0.21672547,0.23668403,0.0516,0.0026
+[H]c1nn([H])nc1N([H])C([H])([H])C([H])([H])[H],0.19712271,0.23425546,0.08351083,0.01270378,0.19974648,0.23822778,0.08234507,0.00022774,0.19974648,0.23822778,0.08234507,0.00022774,0.20294447,0.23332514,0.1065,0.0123
+[H]N(c1nnn([H])n1)C([H])([H])C([H])([H])[H],0.19325945,0.22444415,0.04454502,0.00865064,0.19142487,0.21400804,0.04300256,0.01036498,0.19142487,0.21400804,0.04300256,0.01036498,0.19989428,0.21942287,0.0599,0.0088
+[H]c1onc(N([H])C([H])([H])C([H])([H])[H])c1[H],0.20750294,0.24106462,0.06750137,0.01748389,0.20630634,0.24658699,0.05535955,0.00557844,0.20630634,0.24658699,0.05535955,0.00557844,0.21364588,0.24133282,0.0753,0.0089
+[H]c1nc(N([H])C([H])([H])C([H])([H])[H])no1,0.20828866,0.23792689,0.04114217,0.00636801,0.20413739,0.23049563,0.03237958,0.00645986,0.20413739,0.23049563,0.03237958,0.00645986,0.2154025,0.2368494,0.0427,0.0052
+[H]N(c1nnon1)C([H])([H])C([H])([H])[H],0.17857531,0.21963212,0.03687797,0.00705496,0.1757238,0.20644985,0.02873486,0.00901395,0.1757238,0.20644985,0.02873486,0.00901395,0.18615738,0.20849362,0.0382,0.0076
+[H]c1nn([H])c(OC([H])([H])C([H])([H])[H])c1[H],0.23377632,0.23924354,0.0084275,0.13993985,0.23923455,0.24653932,0.00693033,0.16777703,0.23923455,0.24653932,0.00693033,0.16777703,0.23297235,0.24023401,0.0074,0.1804
+[H]c1noc(OC([H])([H])C([H])([H])[H])c1[H],0.22447687,0.25715341,0.21586336,0.01287206,0.22857962,0.25324434,0.19953741,0.00787248,0.22857962,0.25324434,0.19953741,0.00787248,0.22269356,0.25598478,0.1959,0.0143
+[H]c1nn([H])c([H])c1OC([H])([H])C([H])([H])[H],0.21345735,0.2380397,0.0936118,0.00010679,0.2219909,0.24764686,0.10822768,0.0002636,0.2219909,0.24764686,0.10822768,0.0002636,0.21909213,0.2380805,0.1189,0.0
+[H]c1c(OC([H])([H])C([H])([H])[H])nnn1[H],0.20918515,0.22573098,0.07159759,0.00727246,0.21340951,0.21529446,0.00839212,0.08119904,0.21340951,0.21529446,0.00839212,0.08119904,0.21451684,0.21787573,0.0994,0.0073
+[H]c1noc([H])c1OC([H])([H])C([H])([H])[H],0.21053824,0.24929968,0.07592375,0.00725464,0.21475028,0.23774444,0.07196889,0.00716232,0.21475028,0.23774444,0.07196889,0.00716232,0.21283372,0.24091755,0.0798,0.0061
+[H]c1onnc1OC([H])([H])C([H])([H])[H],0.18983339,0.22142337,0.07551944,0.00607452,0.19351305,0.20657555,0.0733781,0.00722918,0.19351305,0.20657555,0.0733781,0.00722918,0.19296336,0.20925433,0.0843,0.0061
+[H]c1noc(OC([H])([H])C([H])([H])[H])n1,0.24698698,0.2471618,0.01272811,0.20683109,0.23586762,0.24920451,0.00302599,0.19126057,0.23586762,0.24920451,0.00302599,0.19126057,0.24321806,0.24566189,0.0032,0.1769
+[H]c1c(OC([H])([H])C([H])([H])[H])nn([H])c1[H],0.22336801,0.2698353,0.07069394,0.07568119,0.23086265,0.25484841,0.07282145,0.00167547,0.23086265,0.25484841,0.07282145,0.00167547,0.23126718,0.24444549,0.0862,0.0019
+[H]c1nc(OC([H])([H])C([H])([H])[H])nn1[H],0.2300005,0.24387886,0.0542482,0.00646293,0.23488937,0.23574213,0.05440225,0.00660996,0.23488937,0.23574213,0.05440225,0.00660996,0.23767259,0.24286159,0.0666,0.0057
+[H]c1nn([H])nc1OC([H])([H])C([H])([H])[H],0.21376016,0.25123554,0.08819339,0.00040703,0.22286651,0.24056999,0.0913845,0.00085822,0.22286651,0.24056999,0.0913845,0.00085822,0.22191448,0.24317396,0.1071,0.001
+[H]n1nnc(OC([H])([H])C([H])([H])[H])n1,0.21452933,0.22599696,0.05775682,0.008663,0.21446792,0.21945294,0.00987478,0.06245632,0.21446792,0.21945294,0.00987478,0.06245632,0.2205327,0.22296183,0.0085,0.0801
+[H]c1nc(OC([H])([H])C([H])([H])[H])no1,0.2324099,0.2377492,0.04486339,0.00650286,0.22877043,0.23360301,0.0063605,0.035857,0.22877043,0.23360301,0.0063605,0.035857,0.23530961,0.23975627,0.0052,0.0459
+[H]C([H])([H])C([H])([H])Oc1nnon1,0.20150336,0.21830113,0.04831141,0.00726883,0.20240239,0.20599534,0.00819646,0.03632587,0.20240239,0.20599534,0.00819646,0.03632587,0.20527438,0.21055893,0.0071,0.0445
+[H]c1nn([H])c(N(C([H])([H])[H])C([H])([H])[H])c1[H],0.20713942,0.22338492,0.05409824,0.21583746,0.2153709,0.22613597,0.02980179,0.23169634,0.2153709,0.22613597,0.02980179,0.23169634,0.20875454,0.22311618,0.0507,0.2102
+[H]c1noc(N(C([H])([H])[H])C([H])([H])[H])c1[H],0.20398287,0.22650955,0.28812676,0.03240452,0.20869502,0.23666736,0.27032654,0.02319582,0.20869502,0.23666736,0.27032654,0.02319582,0.20474152,0.22800016,0.2621,0.0349
+[H]c1nnn([H])c1N(C([H])([H])[H])C([H])([H])[H],0.20811869,0.21675603,0.15831737,0.05597853,0.21431851,0.21769866,0.12088982,0.08618414,0.21431851,0.21769866,0.12088982,0.08618414,0.21055893,0.21786838,0.1476,0.0338
+[H]c1nnoc1N(C([H])([H])[H])C([H])([H])[H],0.18875913,0.21889993,0.24428138,0.00987622,0.19582574,0.21882566,0.22663681,0.00998469,0.19582574,0.21882566,0.22663681,0.00998469,0.19295233,0.21887531,0.2316,0.0113
+[H]c1c(N(C([H])([H])[H])C([H])([H])[H])nnn1[H],0.1852642,0.2162675,0.04594122,0.03974361,0.18649533,0.21331133,0.04128966,0.009563,0.18649533,0.21331133,0.04128966,0.009563,0.19282739,0.21664095,0.0598,0.0057
+[H]c1noc([H])c1N(C([H])([H])[H])C([H])([H])[H],0.18764816,0.22236997,0.05922931,0.05981012,0.18632056,0.23681778,0.04991283,0.04519708,0.18632056,0.23681778,0.04991283,0.04519708,0.19088702,0.22575111,0.0636,0.0517
+[H]c1onnc1N(C([H])([H])[H])C([H])([H])[H],0.16841093,0.22172703,0.04417996,0.00899295,0.16578549,0.20783493,0.03367736,0.00864775,0.16578549,0.20783493,0.03367736,0.00864775,0.1730048,0.20929843,0.047,0.0072
+[H]c1nc(N(C([H])([H])[H])C([H])([H])[H])n([H])n1,0.21524237,0.23363479,0.0416097,0.24957922,0.2258165,0.23569082,0.03071136,0.22389601,0.2258165,0.23569082,0.03071136,0.22389601,0.21785735,0.23417773,0.0346,0.2184
+[H]c1c(N(C([H])([H])[H])C([H])([H])[H])nn([H])c1[H],0.19953144,0.21694891,0.070194,0.01647894,0.20171676,0.22950033,0.06365745,0.0053075,0.20171676,0.22950033,0.06365745,0.0053075,0.20766676,0.22280748,0.0896,0.0156
+[H]c1nc(N(C([H])([H])[H])C([H])([H])[H])nn1[H],0.19919406,0.22356978,0.04214285,0.02180994,0.19825813,0.23456538,0.03801084,0.00616504,0.19825813,0.23456538,0.03801084,0.00616504,0.20784683,0.22853303,0.0541,0.0142
+[H]c1nn([H])nc1N(C([H])([H])[H])C([H])([H])[H],0.18895417,0.22375469,0.07651795,0.05850717,0.19198569,0.23788795,0.06999484,0.00031374,0.19198569,0.23788795,0.06999484,0.00031374,0.19710868,0.22820964,0.0964,0.049
+[H]c1onc(N(C([H])([H])[H])C([H])([H])[H])c1[H],0.19947258,0.23275534,0.06814315,0.05069921,0.19903512,0.24503275,0.05230606,0.01057624,0.19903512,0.24503275,0.05230606,0.01057624,0.20805631,0.23881917,0.0756,0.0337
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+[H]n1nc(C([H])([H])[H])n(C([H])([H])[H])c1=O,0.23330728,0.23867052,0.11299619,0.00066978,0.23115657,0.25040541,0.12071204,0.0001689,0.23115657,0.25040541,0.12071204,0.0001689,0.23487229,0.24055741,0.1324,0.0008
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+[H]Oc1nn([H])c(=O)n1C([H])([H])[H],0.23031647,0.24748508,0.00072811,0.00011002,0.2366552,0.24799231,0.00044308,0.08703801,0.2366552,0.24799231,0.00044308,0.08703801,0.22780907,0.2453532,0.0008,0.0
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+[H]N([H])c1noc(=O)n1C([H])([H])[H],0.23270789,0.25184395,0.00312538,0.10424958,0.23804084,0.25695414,0.00681157,0.08910655,0.23804084,0.25695414,0.00681157,0.08910655,0.23236231,0.25358504,0.0028,0.1089
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+[H]c1c(C([H])([H])[H])c(N([H])[H])nn1C([H])([H])[H],0.21136656,0.21547151,0.13785098,0.01037897,0.21392185,0.22813111,0.16983135,0.01219184,0.21392185,0.22813111,0.16983135,0.01219184,0.21391047,0.21487698,0.1749,0.0085
+[H]Oc1nn(C([H])([H])[H])c([H])c1C([H])([H])[H],0.21775307,0.2599925,0.14989995,0.06912534,0.22386756,0.25075091,0.18743619,0.00104861,0.22386756,0.25075091,0.18743619,0.00104861,0.22064662,0.23733082,0.1802,0.0001
+[H]C#Cc1c([H])nn(C([H])([H])[H])c1[H],0.21983254,0.23030798,0.17415669,0.15253137,0.21256617,0.22012057,0.25111557,2.452e-05,0.21256617,0.22012057,0.25111557,2.452e-05,0.21023187,0.21761481,0.2485,0.0
+[H]c1nn(C([H])([H])[H])c([H])c1C#N,0.22881215,0.24112246,0.10133746,0.15004153,0.2284355,0.23733914,0.18834229,0.04516528,0.2284355,0.23733914,0.18834229,0.04516528,0.22704836,0.23657746,0.22,0.0032
+[H]C(=O)c1c([H])nn(C([H])([H])[H])c1[H],0.21405661,0.22049552,0.35879585,0.0013824,0.14638988,0.21200662,0.00018376,0.10897691,0.14638988,0.21200662,0.00018376,0.10897691,0.151161,0.21294764,0.0003,0.3312
+[H]C(=O)c1nnn(C([H])([H])[H])c1[H],0.14940586,0.2110314,0.00028046,0.00040894,0.14101862,0.1893818,0.00019253,0.00196432,0.14101862,0.1893818,0.00019253,0.00196432,0.14546853,0.20386321,0.0003,0.0065
+[H]OC([H])([H])c1c([H])nn(C([H])([H])[H])c1[H],0.22868377,0.25195377,0.08751079,0.02452977,0.23385354,0.24654172,0.10128284,0.01185526,0.23385354,0.24654172,0.10128284,0.01185526,0.2302676,0.24551857,0.1154,0.0174
+[H]OC([H])([H])c1nnn(C([H])([H])[H])c1[H],0.22581317,0.23340674,0.0064957,0.06249462,0.21340735,0.23685079,0.00736095,0.07380837,0.21340735,0.23685079,0.00736095,0.07380837,0.21841962,0.23446437,0.0074,0.0933
+[H]c1c(N([H])[H])c(C([H])([H])[H])nn1C([H])([H])[H],0.20339897,0.20537301,0.03384654,0.10759706,0.20705289,0.21696217,0.15888398,0.00702676,0.20705289,0.21696217,0.15888398,0.00702676,0.20049697,0.20654958,0.0172,0.1481
+[H]c1c(N([H])[H])c(N([H])[H])nn1C([H])([H])[H],0.19739815,0.20127401,0.04384562,0.14450394,0.20251687,0.21060819,0.20662127,0.01621121,0.20251687,0.21060819,0.20662127,0.01621121,0.19610175,0.20234914,0.0193,0.1927
+[H]C#Cc1nnn(C([H])([H])[H])c1[H],0.22033899,0.22374148,0.0030668,0.06292146,0.20736604,0.21389953,0.00208698,0.21363122,0.20736604,0.21389953,0.00208698,0.21363122,0.2123523,0.21579204,0.227,0.0075
+[H]Oc1c(C([H])([H])[H])nn(C([H])([H])[H])c1[H],0.21267564,0.21651591,0.13937378,0.00475519,0.21848317,0.22450826,0.17058941,0.00126274,0.21848317,0.22450826,0.17058941,0.00126274,0.21289252,0.21600518,0.006,0.1693
+[H]N=c1nnn(C([H])([H])[H])c([H])c1[H],0.14266387,0.19619579,0.03577321,0.42328045,0.13594204,0.14177116,0.00540819,0.01934374,0.13594204,0.14177116,0.00540819,0.01934374,0.14170172,0.14549793,0.0056,0.0227
+[H]C#Cc1nn(C([H])([H])[H])c([H])c1[H],0.21855338,0.23406525,0.20727825,0.12999529,0.2115696,0.21749789,0.28318965,0.00025608,0.2115696,0.21749789,0.28318965,0.00025608,0.20969165,0.21855559,0.2852,0.0001
+[H]c1c(C#N)nn(C([H])([H])[H])c1[H],0.22509589,0.2432513,0.10869342,0.15400721,0.22490382,0.23556541,0.15923666,0.11281328,0.22490382,0.23556541,0.15923666,0.11281328,0.22488015,0.23247991,0.2284,0.0496
+[H]c1nn(C([H])([H])[H])c([H])c([H])c1=O,0.17141396,0.1934982,0.08134096,0.33383415,0.13775643,0.16075737,0.0001345,1.746e-05,0.13775643,0.16075737,0.0001345,1.746e-05,0.14836805,0.17631591,0.0003,0.0672
+[H]C(=O)c1nn(C([H])([H])[H])c([H])c1[H],0.1477249,0.21059007,0.00022447,0.12982289,0.13945899,0.20323442,0.00013137,0.02320656,0.13945899,0.20323442,0.00013137,0.02320656,0.1430541,0.20943073,0.0002,0.0337
+[H]OC([H])([H])c1nn(C([H])([H])[H])c([H])c1[H],0.23082542,0.25583844,0.10018391,0.01926777,0.23637725,0.25271793,0.14117437,0.017527,0.23637725,0.25271793,0.14117437,0.017527,0.23418508,0.24728989,0.148,0.0323
+[H]C#Cc1nc([H])n(C([H])([H])[H])n1,0.23008566,0.23308544,0.00220931,0.31549449,0.2148544,0.21670508,0.00032758,0.28147916,0.2148544,0.21670508,0.00032758,0.28147916,0.21425592,0.21623671,0.2608,0.0
+[H]c1nc(C#N)nn1C([H])([H])[H],0.23063143,0.24503221,0.00179095,0.12144305,0.21820137,0.23636673,0.0011728,0.28649929,0.21820137,0.23636673,0.0011728,0.28649929,0.22833091,0.23396825,0.0014,0.2763
+[H]c1nn(C([H])([H])[H])c([H])nc1=O,0.17779177,0.20895956,0.06949376,0.34875776,0.13649398,0.15839204,0.00051419,0.00110714,0.13649398,0.15839204,0.00051419,0.00110714,0.14715532,0.16958344,0.0009,0.0019
+[H]c1nc(=O)nnn1C([H])([H])[H],0.12422312,0.1532122,0.00457823,0.0006724,0.11614341,0.14738466,0.00367644,0.00076504,0.11614341,0.14738466,0.00367644,0.00076504,0.12256635,0.15791185,0.004,0.0008
+[H]C(=O)c1nc([H])n(C([H])([H])[H])n1,0.14766265,0.22853848,0.00018612,0.32401031,0.13778623,0.19678122,9.577e-05,3.129e-05,0.13778623,0.19678122,9.577e-05,3.129e-05,0.14223459,0.21076841,0.0002,0.0001
+[H]OC([H])([H])c1nc([H])n(C([H])([H])[H])n1,0.24033529,0.24763938,0.00534622,0.07154624,0.2339568,0.23586342,0.00595619,0.01251092,0.2339568,0.23586342,0.00595619,0.01251092,0.24179219,0.24870841,0.0054,0.1189
+[H]c1nn(C([H])([H])[H])c(=O)n1C([H])([H])[H],0.21609236,0.24340641,0.11804788,0.01488248,0.21738176,0.24279778,0.12913586,0.00403049,0.21738176,0.24279778,0.12913586,0.00403049,0.21864746,0.24704366,0.1398,0.0156
+[H]C([H])([H])c1nn(C([H])([H])[H])nc1C([H])([H])[H],0.2240617,0.26791792,0.15259952,9.01e-06,0.23099387,0.23522028,0.20332435,2.4e-05,0.23099387,0.23522028,0.20332435,2.4e-05,0.22633542,0.23867952,0.2085,0.0
+[H]N([H])c1nn(C([H])([H])[H])nc1C([H])([H])[H],0.20510121,0.22036032,0.16644897,0.00959208,0.20675159,0.23284384,0.18840705,0.01348538,0.20675159,0.23284384,0.18840705,0.01348538,0.20705672,0.21800802,0.2055,0.0088
+[H]Oc1nn(C([H])([H])[H])nc1C([H])([H])[H],0.21204025,0.24340663,0.18058004,4.032e-05,0.21752738,0.23992015,0.21552148,0.00032985,0.21752738,0.23992015,0.21552148,0.00032985,0.21452786,0.24020462,0.2184,0.0
+[H]c1c(C([H])([H])[H])nn(C([H])([H])[H])c1C([H])([H])[H],0.23315471,0.25967787,0.07630466,0.09712742,0.2401379,0.25472604,0.09406393,0.13294757,0.2401379,0.25472604,0.09406393,0.13294757,0.23846637,0.24827109,0.1128,0.113
+[H]c1c(C([H])([H])[H])nn(C([H])([H])[H])c1N([H])[H],0.2155491,0.23510606,0.00964208,0.0697609,0.2249385,0.23905524,0.02653703,0.09626935,0.2249385,0.23905524,0.02653703,0.09626935,0.21283739,0.23580205,0.0094,0.1358
+[H]Oc1c([H])c(C([H])([H])[H])nn1C([H])([H])[H],0.22234011,0.24053921,0.00029768,0.05930907,0.23007871,0.24651845,0.0002638,0.05997652,0.23007871,0.24651845,0.0002638,0.05997652,0.21764788,0.24332463,0.0006,0.0789
+[H]C([H])([H])c1nc(C([H])([H])[H])n(C([H])([H])[H])n1,0.24647049,0.26961246,0.0821576,0.09128671,0.2287275,0.24838329,0.00414381,0.13128756,0.2287275,0.24838329,0.00414381,0.13128756,0.23894779,0.24749568,0.0041,0.1437
+[H]N([H])c1nc(C([H])([H])[H])nn1C([H])([H])[H],0.22878145,0.25046159,0.01655149,0.10854097,0.23624968,0.24471702,0.04716465,0.01114495,0.23624968,0.24471702,0.04716465,0.01114495,0.22694913,0.24586769,0.0182,0.1398
+[H]n1c(C([H])([H])[H])nn(C([H])([H])[H])c1=O,0.22717642,0.23100184,0.1577764,2.229e-05,0.22467936,0.24781472,0.16703646,0.00136163,0.22467936,0.24781472,0.16703646,0.00136163,0.2289777,0.23532431,0.1775,0.0
+[H]N([H])c1nn(C([H])([H])[H])nc1N([H])[H],0.19559427,0.20788726,0.19978484,0.01489633,0.1968708,0.21931594,0.22274364,0.01937426,0.1968708,0.21931594,0.22274364,0.01937426,0.19685144,0.20611962,0.2276,0.0141
+[H]Oc1nn(C([H])([H])[H])nc1N([H])[H],0.19560859,0.21479623,0.20099147,0.00302793,0.19793744,0.22496688,0.21443916,0.00232822,0.19793744,0.22496688,0.21443916,0.00232822,0.19706091,0.2126904,0.2208,0.0019
+[H]c1c(N([H])[H])nn(C([H])([H])[H])c1C([H])([H])[H],0.21260738,0.22267891,0.09715403,0.02009063,0.21218084,0.23745809,0.10479738,0.02228149,0.21218084,0.23745809,0.10479738,0.02228149,0.21668505,0.22163151,0.1132,0.0238
+[H]Oc1c([H])c(N([H])[H])nn1C([H])([H])[H],0.21598202,0.22348981,0.00027625,0.00709429,0.21963713,0.23164047,0.00080952,0.13156809,0.21963713,0.23164047,0.00080952,0.13156809,0.21630653,0.22296183,0.0001,0.0094
+[H]N([H])c1nc(C([H])([H])[H])n(C([H])([H])[H])n1,0.21848224,0.23363852,0.10113447,0.00405493,0.21375509,0.23431463,0.09930243,0.00572729,0.21375509,0.23431463,0.09930243,0.00572729,0.22121991,0.23287313,0.1238,0.0044
+[H]N([H])c1nc(N([H])[H])n(C([H])([H])[H])n1,0.21556288,0.22873159,0.01611603,0.09411233,0.21805584,0.23140562,0.05019719,0.06968175,0.21805584,0.23140562,0.05019719,0.06968175,0.21614851,0.22805161,0.018,0.0761
+[H]Oc1nc(N([H])[H])nn1C([H])([H])[H],0.23139378,0.23604317,0.00204546,0.02905697,0.23577831,0.23659495,0.01921528,0.12057945,0.23577831,0.23659495,0.01921528,0.12057945,0.23222266,0.23390211,0.0176,0.0193
+[H]N([H])c1nn(C([H])([H])[H])c(=O)o1,0.22634897,0.23664997,0.01879585,0.18640429,0.23336715,0.24601242,0.12441449,0.05605326,0.23336715,0.24601242,0.12441449,0.05605326,0.22659634,0.23790043,0.0272,0.1621
+[H]Oc1nn(C([H])([H])[H])nc1O[H],0.20128617,0.22926332,0.19498413,0.00083983,0.20631373,0.23964051,0.21431223,7.4e-07,0.20631373,0.23964051,0.21431223,7.4e-07,0.20355451,0.22725783,0.2139,0.0007
+[H]Oc1nn(C([H])([H])[H])c(C([H])([H])[H])c1[H],0.22103312,0.24276364,0.12233455,0.00820747,0.22459892,0.25163172,0.12673526,0.0377964,0.22459892,0.25163172,0.12673526,0.0377964,0.22588708,0.2423324,0.1408,0.0073
+[H]Oc1nn(C([H])([H])[H])c(N([H])[H])c1[H],0.21685385,0.22982235,0.0127848,0.0924762,0.22534931,0.23407246,0.03365735,0.08645959,0.22534931,0.23407246,0.03365735,0.08645959,0.21589494,0.23314875,0.0128,0.0811
+[H]Oc1nc(C([H])([H])[H])n(C([H])([H])[H])n1,0.22984047,0.2466078,0.117571,0.008345,0.22939878,0.23808455,0.1294379,0.00658363,0.22939878,0.23808455,0.1294379,0.00658363,0.23324062,0.24851364,0.1462,0.0082
+[H]Oc1nc(N([H])[H])n(C([H])([H])[H])n1,0.22202362,0.23778256,0.02073113,0.13255854,0.22710267,0.24184965,0.0534004,0.09988662,0.22710267,0.24184965,0.0534004,0.09988662,0.22206882,0.23874934,0.021,0.1469
+[H]Oc1nn(C([H])([H])[H])c(=O)n1[H],0.22507401,0.24834417,0.00060108,0.00200924,0.23478913,0.24471134,6.26e-06,0.12427668,0.23478913,0.24471134,6.26e-06,0.12427668,0.22525132,0.24507758,0.0004,0.1392
+[H]N=c1nnn(C([H])([H])[H])nc1[H],0.14315424,0.19060062,0.03078954,0.42953455,0.12600234,0.1433016,0.0049055,0.01697506,0.12600234,0.1433016,0.0049055,0.01697506,0.13462748,0.14608959,0.0056,0.0198
+[H]C#Cc1nn(C([H])([H])[H])nc1[H],0.21660978,0.23748159,0.24436273,0.00025827,0.20937934,0.21509648,0.27907943,0.00023227,0.20937934,0.21509648,0.27907943,0.00023227,0.20880599,0.21793452,0.2985,0.0002
+[H]c1nn(C([H])([H])[H])nc1C#N,0.22587001,0.23763065,0.18406656,0.00010865,0.22542222,0.22614399,0.25139982,0.00048768,0.22542222,0.22614399,0.25139982,0.00048768,0.22459718,0.23154647,0.2873,0.0002
+[H]c1nn(C([H])([H])[H])nnc1=O,0.16405388,0.19457387,0.05518151,0.34600409,0.11009984,0.11953967,0.00284717,9.4e-07,0.11009984,0.11953967,0.00284717,9.4e-07,0.12018132,0.13133841,0.0035,0.0002
+[H]c1nn(C([H])([H])[H])c(N([H])[H])c1C([H])([H])[H],0.2103912,0.22787646,0.01175139,0.08798177,0.21806686,0.23108194,0.02054646,0.10007876,0.21806686,0.23108194,0.02054646,0.10007876,0.20663043,0.22660737,0.0108,0.1146
+[H]C(=O)c1nn(C([H])([H])[H])nc1[H],0.14742569,0.21499805,0.00020788,0.30614857,0.13876246,0.20910143,0.00013681,0.00092597,0.13876246,0.20910143,0.00013681,0.00092597,0.14310187,0.21324899,0.0002,0.339
+[H]OC([H])([H])c1nn(C([H])([H])[H])nc1[H],0.22772787,0.24307116,0.14588672,0.00054716,0.23090952,0.23436364,0.10590606,0.06650916,0.23090952,0.23436364,0.10590606,0.06650916,0.22983396,0.23695598,0.1974,0.0048
+[H]c1nn(C([H])([H])[H])c(C([H])([H])[H])c1N([H])[H],0.21167763,0.21634228,0.07618755,0.0369042,0.21242939,0.22717025,0.1244412,0.00266476,0.21242939,0.22717025,0.1244412,0.00266476,0.20886112,0.216663,0.0445,0.0923
+[H]c1nn(C([H])([H])[H])c(N([H])[H])c1N([H])[H],0.21376969,0.22604788,0.00932761,0.08896224,0.22312444,0.23024178,0.04941941,0.06273796,0.22312444,0.23024178,0.04941941,0.06273796,0.21088968,0.22550856,0.0088,0.1111
+[H]Oc1c(N([H])[H])c([H])nn1C([H])([H])[H],0.22245789,0.23064676,0.00068151,0.06720037,0.23366137,0.23668017,4.625e-05,0.07581552,0.23366137,0.23668017,4.625e-05,0.07581552,0.21889368,0.23125615,0.0005,0.0825
+[H]Oc1c([H])nn(C([H])([H])[H])c1C([H])([H])[H],0.21474095,0.21783416,0.12671137,0.00023988,0.21973521,0.22852499,0.15501004,4.742e-05,0.21973521,0.22852499,0.15501004,4.742e-05,0.21336291,0.21758173,0.0003,0.1575
+[H]Oc1c([H])nn(C([H])([H])[H])c1N([H])[H],0.20632378,0.21485247,0.00218283,0.11327045,0.21593672,0.21766774,0.0046609,0.13000485,0.21593672,0.21766774,0.0046609,0.13000485,0.20160312,0.21549437,0.0005,0.1252
+[H]Oc1c([H])nn(C([H])([H])[H])c1O[H],0.20720517,0.22534059,0.00461288,0.08934577,0.2147634,0.23097771,0.00754533,0.09068881,0.2147634,0.23097771,0.00754533,0.09068881,0.20126503,0.22637584,0.0038,0.0944
+[H]C#Cc1c([H])c([H])nn1C([H])([H])[H],0.21515176,0.2208006,0.11121485,0.27508208,0.20423463,0.21095941,0.24910463,0.01065934,0.20423463,0.21095941,0.24910463,0.01065934,0.2015921,0.21162467,0.2586,0.0029
+[H]C(=O)c1c([H])c([H])nn1C([H])([H])[H],0.19071121,0.20189736,0.09768615,0.27456076,0.13778349,0.18483248,0.00026875,0.06082203,0.13778349,0.18483248,0.00026875,0.06082203,0.14271233,0.19116264,0.0003,0.0736
+[H]OC([H])([H])c1c([H])c([H])nn1C([H])([H])[H],0.23660791,0.26065282,0.08568104,0.11707072,0.24493932,0.25346296,0.11287862,0.12550516,0.24493932,0.25346296,0.11287862,0.12550516,0.2408661,0.24881131,0.1359,0.0012
+[H]c1nn(C([H])([H])[H])c(=O)c([H])c1[H],0.15887191,0.21682639,0.08656633,0.09452324,0.14861568,0.16096472,0.00040364,0.08537068,0.14861568,0.16096472,0.00040364,0.08537068,0.16322948,0.16343895,0.0917,0.0012
+[H]c1nc(=O)n(C([H])([H])[H])nc1[H],0.13186027,0.15031981,0.00232741,0.08660114,0.12839665,0.15592204,0.00240017,0.07685758,0.12839665,0.15592204,0.00240017,0.07685758,0.13775485,0.15814705,0.0031,0.0888
+[H]C#Cc1nc([H])nn1C([H])([H])[H],0.21344068,0.21878185,0.00429222,0.26207777,0.19940808,0.20720987,0.0037179,0.25333328,0.19940808,0.20720987,0.0037179,0.25333328,0.20553898,0.21099258,0.2502,0.0023
+[H]c1nc(C#N)n(C([H])([H])[H])n1,0.22396485,0.25165549,0.18461184,0.14465327,0.19888272,0.21862493,0.00436622,0.21094641,0.19888272,0.21862493,0.00436622,0.21094641,0.21163936,0.21794187,0.0043,0.2319
+[H]OC([H])([H])c1nc([H])nn1C([H])([H])[H],0.23066631,0.24279517,0.0046619,0.09374325,0.22296652,0.24322064,0.00489442,0.12239154,0.22296652,0.24322064,0.00489442,0.12239154,0.23282168,0.24209353,0.0047,0.1426
+[H]N=c1c([H])nc([H])nn1C([H])([H])[H],0.13404144,0.2049936,0.06110472,0.24515601,0.13307497,0.13338577,0.05466721,0.00309275,0.13307497,0.13338577,0.05466721,0.00309275,0.13736898,0.14407941,0.0634,0.004
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+[H]C#Cc1nnn(C([H])([H])[H])n1,0.22747141,0.23985028,0.15373313,0.1984485,0.20697046,0.21426894,0.00150783,0.21957987,0.20697046,0.21426894,0.00150783,0.21957987,0.21373775,0.21484391,0.0003,0.2398
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+[H]C([H])([H])n1nnc(=O)nn1,0.10466739,0.11716987,0.00391899,0.00059547,0.09825353,0.11071233,0.00300172,0.00023766,0.09825353,0.11071233,0.00300172,0.00023766,0.10774167,0.12026217,0.0035,0.0001
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+[H]OC([H])([H])c1c([H])nnn1C([H])([H])[H],0.2237843,0.23738668,0.00716438,0.08940891,0.21094403,0.24262424,0.00786855,0.13512113,0.21094403,0.24262424,0.00786855,0.13512113,0.21665565,0.23811358,0.008,0.1493
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+[H]Oc1nn([H])nc1N([H])C([H])([H])[H],0.19514777,0.21424788,0.13584407,0.0038112,0.19852699,0.22286608,0.13002514,0.00143112,0.19852699,0.22286608,0.13002514,0.00143112,0.19942756,0.21331881,0.1435,0.0057
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+[H]c1onc(N([H])C([H])([H])[H])c1N([H])[H],0.21136635,0.21518235,0.13404777,0.00761418,0.21156918,0.22606399,0.13035197,0.01142422,0.21156918,0.22606399,0.13035197,0.01142422,0.21259852,0.21431839,0.0096,0.1553
+[H]N(c1nonc1C([H])([H])[H])C([H])([H])[H],0.19896043,0.22650552,0.07926359,0.00421252,0.19872258,0.22290813,0.06354739,0.00020112,0.19872258,0.22290813,0.06354739,0.00020112,0.20575947,0.22698588,0.0853,0.0009
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+[H]c1nn([H])c(OC([H])([H])[H])c1C([H])([H])[H],0.23643267,0.25011286,0.07037728,0.00668598,0.24253417,0.25368721,0.10839896,0.00801989,0.24253417,0.25368721,0.10839896,0.00801989,0.23745577,0.24615801,0.1269,0.0015
+[H]c1noc(OC([H])([H])[H])c1C([H])([H])[H],0.21734616,0.24402244,0.15886572,0.00311206,0.22113516,0.25145296,0.1528537,0.00788445,0.22113516,0.25145296,0.1528537,0.00788445,0.21571487,0.24299389,0.1476,0.0031
+[H]n1nnc(C([H])([H])[H])c1OC([H])([H])[H],0.22299619,0.2278689,0.08648226,0.05455145,0.2138737,0.23113007,0.01297318,0.14231445,0.2138737,0.23113007,0.01297318,0.14231445,0.21613381,0.22596793,0.0164,0.1475
+[H]C([H])([H])Oc1onnc1C([H])([H])[H],0.19624996,0.22713558,0.14250041,0.00700865,0.20228783,0.21379782,0.12674639,0.00837434,0.20228783,0.21379782,0.12674639,0.00837434,0.19716381,0.21434412,0.1277,0.0076
+[H]c1nn([H])c(C([H])([H])[H])c1OC([H])([H])[H],0.21146695,0.23352075,0.1276282,0.00079382,0.21758073,0.24670126,0.16164769,0.00041155,0.21758073,0.24670126,0.16164769,0.00041155,0.21558257,0.23278125,0.1702,0.0006
+[H]n1nnc(OC([H])([H])[H])c1C([H])([H])[H],0.20644626,0.22520966,0.1091752,0.0089004,0.21078394,0.21274229,0.13518749,0.00976044,0.21078394,0.21274229,0.13518749,0.00976044,0.20984967,0.21740166,0.1521,0.0086
+[H]c1noc(C([H])([H])[H])c1OC([H])([H])[H],0.20232384,0.24517808,0.13672392,0.00842557,0.20445274,0.23521252,0.15423382,0.00712048,0.20445274,0.23521252,0.15423382,0.00712048,0.20262108,0.23938511,0.1583,0.007
+[H]c1nn([H])c(OC([H])([H])[H])c1N([H])[H],0.22314537,0.22727577,0.01753425,0.08034385,0.22880151,0.23631797,0.08620693,0.00204855,0.22880151,0.23631797,0.08620693,0.00204855,0.21972789,0.2287425,0.0108,0.1154
+[H]c1noc(OC([H])([H])[H])c1N([H])[H],0.2019376,0.21483511,0.1403105,0.00154992,0.19884928,0.22890132,0.11679162,0.00734918,0.19884928,0.22890132,0.11679162,0.00734918,0.20021032,0.21069123,0.1281,0.0036
+[H]N([H])c1nnn([H])c1OC([H])([H])[H],0.21343022,0.22522415,0.11590892,0.01578407,0.2111156,0.21758074,0.03199289,0.09454755,0.2111156,0.21758074,0.03199289,0.09454755,0.21409789,0.21766993,0.0783,0.0736
+[H]N([H])c1nnoc1OC([H])([H])[H],0.19337732,0.20726348,0.13787643,0.00087383,0.20085542,0.20464924,0.12228958,0.00463921,0.20085542,0.20464924,0.12228958,0.00463921,0.19548804,0.20894196,0.1202,0.0024
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+[H]N([H])c1c(OC([H])([H])[H])nnn1[H],0.20460516,0.21954269,0.11488146,0.00081785,0.20400182,0.21811158,0.09388865,0.05322303,0.20400182,0.21811158,0.09388865,0.05322303,0.20539933,0.21478511,0.1228,0.0044
+[H]N([H])c1onnc1OC([H])([H])[H],0.1771625,0.20677644,0.15343427,0.00057995,0.18189993,0.21544767,0.14568093,0.00175342,0.18189993,0.21544767,0.14568093,0.00175342,0.17907946,0.20439975,0.152,0.0005
+[H]Oc1nnoc1OC([H])([H])[H],0.18178662,0.21693835,0.15097038,0.00219534,0.18619677,0.2176764,0.14096769,0.01029547,0.18619677,0.2176764,0.14096769,0.01029547,0.18351511,0.2153584,0.1434,0.0045
+[H]Oc1c(OC([H])([H])[H])nnn1[H],0.20645036,0.21191451,0.11605563,0.00131663,0.21298389,0.21964047,0.1183049,0.00856313,0.21298389,0.21964047,0.1183049,0.00856313,0.20510533,0.21046706,0.0015,0.1334
+[H]c1c(C([H])([H])[H])nn([H])c1OC([H])([H])[H],0.23303747,0.24122264,0.0090483,0.09022615,0.23741472,0.24799247,0.00710198,0.11901733,0.23741472,0.24799247,0.00710198,0.11901733,0.23193969,0.24419559,0.0083,0.1586
+[H]c1c(C([H])([H])[H])noc1OC([H])([H])[H],0.22918524,0.25671058,0.20676473,0.0092401,0.23195967,0.2562555,0.18533745,0.0060037,0.23195967,0.2562555,0.18533745,0.0060037,0.22776497,0.25655072,0.1882,0.0109
+[H]c1c(N([H])[H])noc1OC([H])([H])[H],0.23656994,0.23802084,0.17042032,0.02537972,0.23872913,0.24148413,0.06266254,0.14905776,0.23872913,0.24148413,0.06266254,0.14905776,0.23396825,0.23627244,0.1255,0.0523
+[H]Oc1nn([H])c(OC([H])([H])[H])c1[H],0.24760927,0.25000764,0.00393332,0.00206464,0.24970977,0.25601858,0.06884548,0.00054388,0.24970977,0.25601858,0.06884548,0.00054388,0.24364803,0.24755816,0.001,0.0032
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+[H]c1c(OC([H])([H])[H])nnn1C([H])([H])[H],0.20863707,0.22561966,0.08320007,0.00577493,0.21275984,0.21365479,0.09830816,0.00653118,0.21275984,0.21365479,0.09830816,0.00653118,0.21195908,0.21886428,0.1113,0.0059
+[H]c1nnc(OC([H])([H])[H])c([H])n1,0.12352592,0.17550614,0.00501935,0.05945034,0.11717305,0.16172971,0.0047984,2.7e-05,0.11717305,0.16172971,0.0047984,2.7e-05,0.12699097,0.17384268,0.0049,0.0
+[H]c1nnc([H])c(OC([H])([H])[H])n1,0.1371511,0.16438944,0.00363331,0.00118292,0.12868521,0.1572957,0.00368608,0.00091798,0.12868521,0.1572957,0.00368608,0.00091798,0.1389051,0.17000605,0.0038,0.0009
+[H]c1nnn(C([H])([H])[H])c1OC([H])([H])[H],0.22890166,0.23129514,0.00867344,0.12846484,0.21536051,0.23733876,0.00902677,0.15256688,0.21536051,0.23733876,0.00902677,0.15256688,0.2181293,0.23303115,0.0086,0.1633
+[H]c1c(OC([H])([H])[H])c(C([H])([H])[H])nn1[H],0.21685967,0.23252647,0.10041906,9.84e-05,0.22524581,0.24440058,0.10993581,2.74e-05,0.22524581,0.24440058,0.10993581,2.74e-05,0.22302063,0.23435412,0.12,0.0001
+[H]c1c(OC([H])([H])[H])c(N([H])[H])nn1[H],0.20728952,0.21375514,0.1235308,0.00126153,0.21210481,0.2235414,0.12617134,0.00117397,0.21210481,0.2235414,0.12617134,0.00117397,0.21170919,0.21505705,0.1256,0.0121
+[H]c1onc(C([H])([H])[H])c1OC([H])([H])[H],0.21530579,0.25154098,0.09538758,0.00857601,0.21893653,0.24068368,0.09070875,0.00587119,0.21893653,0.24068368,0.09070875,0.00587119,0.21757438,0.2448975,0.1,0.0059
+[H]C([H])([H])Oc1nc(C([H])([H])[H])no1,0.25001656,0.25192207,0.00426068,0.1978794,0.23867823,0.25315236,0.00297971,0.16493516,0.23867823,0.25315236,0.00297971,0.16493516,0.24703999,0.25032905,0.0031,0.1527
+[H]N([H])c1nc(OC([H])([H])[H])n([H])n1,0.23471397,0.24108431,0.01371038,0.00330979,0.23948035,0.24751533,0.0891531,0.01634679,0.23948035,0.24751533,0.0891531,0.01634679,0.23304952,0.23832305,0.0164,0.0018
+[H]N([H])c1noc(OC([H])([H])[H])n1,0.23970528,0.24487976,0.05972697,0.00763588,0.23739347,0.24597678,0.03817129,0.00152353,0.23739347,0.24597678,0.03817129,0.00152353,0.23938511,0.24380605,0.0116,0.0511
+[H]Oc1noc(OC([H])([H])[H])n1,0.24787203,0.25785983,0.14005575,0.00078265,0.24923149,0.25287256,0.10631985,0.00528487,0.24923149,0.25287256,0.10631985,0.00528487,0.25003506,0.25232454,0.1256,0.0004
+[H]c1nnc(OC([H])([H])[H])nc1[H],0.12048901,0.17191074,0.00509142,0.06313032,0.11333395,0.16372712,0.0048323,1.156e-05,0.11333395,0.16372712,0.0048323,1.156e-05,0.12234585,0.1768451,0.0047,0.0001
+[H]c1nc(OC([H])([H])[H])n(C([H])([H])[H])n1,0.25591233,0.25706818,0.00333029,0.15418687,0.24724753,0.25498778,0.00281446,0.1992016,0.24724753,0.25498778,0.00281446,0.1992016,0.2516998,0.25293091,0.1952,0.003
+[H]c1c(OC([H])([H])[H])nn(C([H])([H])[H])c1[H],0.21845985,0.26322425,0.13256856,0.04469383,0.22441169,0.25971844,0.1524576,0.0036137,0.22441169,0.25971844,0.1524576,0.0036137,0.22353145,0.25329473,0.158,0.0159
+[H]c1nc(OC([H])([H])[H])nn1C([H])([H])[H],0.22365666,0.24208175,0.10011255,0.00581152,0.22654369,0.23526643,0.12360527,0.00574268,0.22654369,0.23526643,0.12360527,0.00574268,0.22841176,0.24291304,0.1352,0.0048
+[H]c1nn(C([H])([H])[H])nc1OC([H])([H])[H],0.21109293,0.24931029,0.15035072,0.0002699,0.2175181,0.23829445,0.16868013,0.00062311,0.2175181,0.23829445,0.16868013,0.00062311,0.21604193,0.24128505,0.1819,0.0007
+[H]n1nc(OC([H])([H])[H])n([H])c1=O,0.23746025,0.25680463,3.764e-05,0.00242318,0.25365207,0.25715775,0.09657188,0.00015594,0.25365207,0.25715775,0.09657188,0.00015594,0.23999882,0.2545883,0.0,0.1045
+[H]n1nc(OC([H])([H])[H])nc1C([H])([H])[H],0.23387547,0.24830754,0.06990913,-0.00015304,0.23689925,0.23948419,0.07564462,0.00599908,0.23689925,0.23948419,0.07564462,0.00599908,0.24218908,0.2465255,0.0923,0.0002
+[H]c1c(OC([H])([H])[H])nn([H])c1N([H])[H],0.2151728,0.23180639,0.0101147,0.04176718,0.22515191,0.23822433,0.0257755,0.03139793,0.22515191,0.23822433,0.0257755,0.03139793,0.21253605,0.23503766,0.0109,0.0705
+[H]c1c(C([H])([H])[H])c(OC([H])([H])[H])nn1[H],0.22202682,0.23765708,0.08503286,0.00208468,0.22974117,0.25187152,0.09502944,0.00128981,0.22974117,0.25187152,0.09502944,0.00128981,0.2285661,0.24070073,0.1082,0.002
+[H]Oc1c(OC([H])([H])[H])nn([H])c1[H],0.21317556,0.21681894,0.13204364,0.00178004,0.22047898,0.2275863,0.14423047,0.00132502,0.22047898,0.2275863,0.14423047,0.00132502,0.21601621,0.21863276,0.0017,0.1504
+[H]n1nc(OC([H])([H])[H])c(C([H])([H])[H])n1,0.21351341,0.25602631,0.1080099,0.00272228,0.22184213,0.24281719,0.11776986,0.00055854,0.22184213,0.24281719,0.11776986,0.00055854,0.22028281,0.24571334,0.1316,0.0007
+[H]N([H])c1nn([H])nc1OC([H])([H])[H],0.19979175,0.22165916,0.13790838,0.00264737,0.20409252,0.23431994,0.13811603,0.00608833,0.20409252,0.23431994,0.13811603,0.00608833,0.20391833,0.22015051,0.1513,0.0025
+[H]n1c(OC([H])([H])[H])noc1=O,0.25585575,0.26154594,1.64e-06,0.00103569,0.25569922,0.25638516,0.00034174,0.00019031,0.25569922,0.25638516,0.00034174,0.00019031,0.25232087,0.257418,0.0,0.0003
+[H]C([H])([H])Oc1noc(=O)o1,0.26180292,0.27528663,5.564e-05,0.00041763,0.25890578,0.26392041,1.691e-05,0.00023872,0.25890578,0.26392041,1.691e-05,0.00023872,0.25567608,0.26345224,0.0,0.0001
+[H]c1c(OC([H])([H])[H])noc1C([H])([H])[H],0.23273058,0.25450777,0.05385293,0.20704721,0.2366855,0.24932008,0.03386716,0.24311158,0.2366855,0.24932008,0.03386716,0.24311158,0.24282484,0.24367008,0.0485,0.2184
+[H]C([H])([H])Oc1noc(C([H])([H])[H])n1,0.23483859,0.23998803,0.04920073,0.00657873,0.2306387,0.23546116,0.00605403,0.04141757,0.2306387,0.23546116,0.00605403,0.04141757,0.23903599,0.24243897,0.0051,0.0597
+[H]c1c(OC([H])([H])[H])noc1N([H])[H],0.2256414,0.23773563,0.0435239,0.23954354,0.23143806,0.24195135,0.11452174,0.14471094,0.23143806,0.24195135,0.11452174,0.14471094,0.22161681,0.23433207,0.0392,0.209
+[H]N([H])c1nc(OC([H])([H])[H])no1,0.24215977,0.24857908,0.09172807,0.08125889,0.24635257,0.25352252,0.08483149,0.05073896,0.24635257,0.25352252,0.08483149,0.05073896,0.24156802,0.24909795,0.0394,0.13
+[H]c1onc(OC([H])([H])[H])c1C([H])([H])[H],0.23151914,0.25779343,0.07939692,0.0916372,0.23695867,0.25112714,0.07870386,0.00392853,0.23695867,0.25112714,0.07870386,0.00392853,0.23730877,0.24732296,0.1243,0.0478
+[H]c1onc(OC([H])([H])[H])c1N([H])[H],0.20976396,0.21818909,0.11407131,0.01440855,0.20870897,0.2302064,0.11644102,0.00481464,0.20870897,0.2302064,0.11644102,0.00481464,0.20711185,0.21562667,0.1004,0.0276
+[H]c1nn([H])c(C([H])([H])OC([H])([H])[H])c1[H],0.240455,0.25844915,0.04734076,0.12076692,0.24813067,0.25411,0.11745313,0.01201137,0.24813067,0.25411,0.11745313,0.01201137,0.24390895,0.25257444,0.157,0.0424
+[H]c1noc(C([H])([H])OC([H])([H])[H])c1[H],0.23859373,0.25074367,0.1464772,0.00649018,0.23508012,0.24087096,0.14664215,0.00652471,0.23508012,0.24087096,0.14664215,0.00652471,0.23196542,0.24606981,0.1923,0.0054
+[H]c1nnoc1C([H])([H])OC([H])([H])[H],0.22028042,0.22072667,0.1364699,0.00669691,0.20710543,0.2199352,0.00782381,0.10298214,0.20710543,0.2199352,0.00782381,0.10298214,0.20986437,0.2176736,0.007,0.1562
+[H]c1nn([H])c([H])c1C([H])([H])OC([H])([H])[H],0.23653878,0.26672572,0.04039148,1.668e-05,0.24488718,0.25597783,0.05049107,0.007003,0.24488718,0.25597783,0.05049107,0.007003,0.24127035,0.25768259,0.0669,0.0057
+[H]c1c(C([H])([H])OC([H])([H])[H])nnn1[H],0.22629701,0.23573002,0.00841305,0.05680697,0.21362209,0.23904927,0.00968116,0.03556083,0.21362209,0.23904927,0.00968116,0.03556083,0.21775078,0.23848475,0.0088,0.0898
+[H]c1noc([H])c1C([H])([H])OC([H])([H])[H],0.23440584,0.25097499,0.0645259,0.00692751,0.23355963,0.24054223,0.0444083,0.00712631,0.23355963,0.24054223,0.0444083,0.00712631,0.23155382,0.24415517,0.0822,0.0056
+[H]c1nc(C([H])([H])OC([H])([H])[H])n([H])n1,0.24591661,0.26065815,0.00568672,0.03088324,0.23764116,0.26411301,0.00566863,0.17497862,0.23764116,0.26411301,0.00566863,0.17497862,0.24640423,0.26316192,0.0052,0.1768
+[H]c1noc(C([H])([H])OC([H])([H])[H])n1,0.22718401,0.25074235,0.00665214,0.02547232,0.21221822,0.22107974,0.00963164,0.00314634,0.21221822,0.22107974,0.00963164,0.00314634,0.22596425,0.24064928,0.0072,0.029
+[H]c1c(C([H])([H])OC([H])([H])[H])nn([H])c1[H],0.2382546,0.267489,0.05060648,0.02904097,0.24524564,0.25528727,0.05025851,0.01554609,0.24524564,0.25528727,0.05025851,0.01554609,0.24508493,0.25644782,0.0848,0.052
+[H]c1nc(C([H])([H])OC([H])([H])[H])nn1[H],0.2380283,0.25505393,0.00491623,0.02574157,0.23015045,0.23341499,0.00528249,0.00797963,0.23015045,0.23341499,0.00528249,0.00797963,0.23798496,0.25824853,0.0049,0.0309
+[H]c1nn([H])nc1C([H])([H])OC([H])([H])[H],0.23327277,0.24617751,0.07973715,0.00061029,0.23382509,0.23873228,0.01608616,0.01707741,0.23382509,0.23873228,0.01608616,0.01707741,0.238301,0.24084038,0.0559,0.0603
+[H]c1nc(C([H])([H])OC([H])([H])[H])no1,0.23013974,0.25538615,0.00518694,0.01817308,0.21252798,0.22087208,0.00694673,0.00496254,0.21252798,0.22087208,0.00694673,0.00496254,0.22797077,0.24600366,0.0046,0.0119
+[H]C([H])([H])OC([H])([H])c1nnon1,0.21365041,0.22170068,0.00538878,0.00685107,0.17798204,0.19916351,0.00098736,0.00637551,0.17798204,0.19916351,0.00098736,0.00637551,0.20291508,0.21395457,0.0059,0.0022
+[H]c1nnc(C#N)c([H])n1,0.11669469,0.13495294,0.00480418,0.00072655,0.10864737,0.1273708,0.00419011,0.00093341,0.10864737,0.1273708,0.00419011,0.00093341,0.11808293,0.14253593,0.0046,0.0007
+[H]c1nnc(C#N)nc1[H],0.11948328,0.13395053,0.00481497,0.00052597,0.11258915,0.12434794,0.00478133,0.00032444,0.11258915,0.12434794,0.00478133,0.00032444,0.12226501,0.1391109,0.005,0.0002
+[H]c1nnnc(C#N)n1,0.11487407,0.13071509,0.00478861,0.0013244,0.10329151,0.12142389,0.00436658,0.00136397,0.10329151,0.12142389,0.00436658,0.00136397,0.11521648,0.13667074,0.005,0.001
+[H]c1nn([H])c(C([H])([H])C#N)c1[H],0.241733,0.26221352,0.02936613,0.02608939,0.24546385,0.24929294,0.00112544,0.01775072,0.24546385,0.24929294,0.00112544,0.01775072,0.2480359,0.25222899,0.1217,0.0625
+[H]c1noc(C([H])([H])C#N)c1[H],0.24080165,0.26430533,0.13017776,0.09524299,0.2370823,0.23999635,0.00687502,0.18285654,0.2370823,0.23999635,0.00687502,0.18285654,0.23395356,0.24275502,0.1859,0.0058
+[H]c1nnn([H])c1C([H])([H])C#N,0.22305845,0.24249206,0.00679672,0.06551769,0.21042667,0.25021837,0.00807637,0.06825261,0.21042667,0.25021837,0.00807637,0.06825261,0.21609706,0.24514372,0.0084,0.1563
+[H]c1nnoc1C([H])([H])C#N,0.21628955,0.22530409,0.00659644,0.1277352,0.20227349,0.22755423,0.00771403,0.14785305,0.20227349,0.22755423,0.00771403,0.14785305,0.20615269,0.22227094,0.0071,0.1516
+[H]c1nn([H])c([H])c1C([H])([H])C#N,0.23760938,0.26944397,0.02914661,0.03095357,0.24630199,0.25322068,0.02557228,0.00687846,0.24630199,0.25322068,0.02557228,0.00687846,0.24212293,0.25525714,0.0445,0.0057
+[H]c1c(C([H])([H])C#N)nnn1[H],0.22557486,0.2378022,0.00888315,0.05081237,0.21312119,0.24604081,0.01018133,0.05487469,0.21312119,0.24604081,0.01018133,0.05487469,0.21719954,0.24065663,0.0094,0.0791
+[H]c1noc([H])c1C([H])([H])C#N,0.23878147,0.24747258,0.06216379,0.00693703,0.23688186,0.24269066,0.00892255,0.07993381,0.23688186,0.24269066,0.00892255,0.07993381,0.23578735,0.24162681,0.0885,0.0066
+[H]c1onnc1C([H])([H])C#N,0.22144761,0.22164172,0.00672442,0.07248675,0.20757445,0.22566883,0.00790438,0.06275016,0.20757445,0.22566883,0.00790438,0.06275016,0.21001872,0.22021298,0.0071,0.0733
+[H]c1nc(C([H])([H])C#N)n([H])n1,0.25776916,0.27825534,0.04930186,0.1333082,0.23393875,0.26279844,0.00620182,0.12820657,0.23393875,0.26279844,0.00620182,0.12820657,0.24268887,0.26112968,0.0058,0.1474
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+[H]c1nc(C([H])([H])C#N)no1,0.23127344,0.26669994,0.00518986,0.0204654,0.22210894,0.26429413,0.00483772,0.01529419,0.22210894,0.26429413,0.00483772,0.01529419,0.22944441,0.26156332,0.0045,0.0932
+[H]c1nonc1C([H])([H])C#N,0.22491542,0.23678566,0.00026107,0.06837259,0.21413075,0.24663028,0.00019318,0.03433416,0.21413075,0.24663028,0.00019318,0.03433416,0.21838654,0.24670925,0.0002,0.0881
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+[H]N=c1nc([H])nnc([H])n1,0.07417144,0.13657077,0.00312603,0.00172699,0.06428879,0.12264328,0.0025949,0.00017416,0.06428879,0.12264328,0.0025949,0.00017416,0.07398007,0.13930199,0.0033,0.0003
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+[H]N=c1nnoc(=O)o1,0.16011211,0.18688274,0.00745083,0.00131588,0.14429989,0.16670475,0.00614079,0.00087648,0.14429989,0.16670475,0.00614079,0.00087648,0.15200623,0.1854518,0.0064,0.0014
+[H]N=c1onc([H])oc1=N[H],0.19369428,0.20335673,0.00029408,0.11893714,0.18189402,0.1972852,0.00048404,0.07016547,0.18189402,0.1972852,0.00048404,0.07016547,0.18790665,0.20452837,0.0002,0.0071
+[H]N=c1oc([H])noc1=O,0.17477185,0.2064047,7.73e-06,0.00501388,0.16633526,0.19187414,0.00014929,0.00504936,0.16633526,0.19187414,0.00014929,0.00504936,0.17179942,0.19638104,0.0,0.004
+[H]N=c1onc([H])c(=O)o1,0.16669036,0.20125187,0.001127,0.00368754,0.15428046,0.16773281,0.00082155,0.01580797,0.15428046,0.16773281,0.00082155,0.01580797,0.16361902,0.18666452,0.001,0.0352
+[H]N=c1onc([H])n([H])c1=O,0.17799674,0.19794039,1.487e-05,0.00176641,0.17195178,0.18497224,0.00031898,0.00156675,0.17195178,0.18497224,0.00031898,0.00156675,0.17494884,0.19174696,0.0001,0.1063
+[H]N=c1onc([H])oc1=O,0.18483771,0.19354713,6.9e-05,0.00244411,0.17579289,0.17979841,0.00154054,0.00108967,0.17579289,0.17979841,0.00154054,0.00108967,0.17955353,0.18623823,0.0002,0.0022
+[H]N=c1onnc(=O)o1,0.14829807,0.16970492,0.00334655,0.02509621,0.13138141,0.15657271,0.00240992,0.0047342,0.13138141,0.15657271,0.00240992,0.0047342,0.13987896,0.1786495,0.0031,0.0032
+[H]N=c1onnn([H])c1=O,0.16974625,0.19683194,0.00023887,0.00116995,0.16200486,0.18055586,0.0007799,0.0005466,0.16200486,0.18055586,0.0007799,0.0005466,0.16777537,0.19034313,0.0005,0.001
+[H]N=c1onnoc1=N[H],0.18841538,0.20897445,0.0,0.01736872,0.17685025,0.19112204,0.0,0.01637461,0.17685025,0.19112204,0.0,0.01637461,0.18365108,0.20057047,0.0,0.0149
+[H]N=c1onnoc1=O,0.1761809,0.19551994,5.03e-06,0.00394747,0.16749898,0.18063637,0.0001184,0.00427835,0.16749898,0.18063637,0.0001184,0.00427835,0.17279165,0.18753548,0.0001,0.0037
+[H]N=C([H])N([H])c1onc([H])c1[H],0.20561366,0.22176308,0.41854764,0.00111143,0.2019439,0.20839174,0.37386622,0.00183143,0.2019439,0.20839174,0.37386622,0.00183143,0.20109598,0.21410524,0.3534,0.0013
+[H]N=C([H])N([H])c1onnc1[H],0.19555495,0.21824764,0.29866257,5.31e-06,0.19452507,0.201337,0.28311475,1.416e-05,0.19452507,0.201337,0.28311475,1.416e-05,0.19382697,0.20932783,0.2752,0.0002
+[H]N=C([H])N([H])c1nnn([H])c1[H],0.20868461,0.22270881,0.05949951,0.32164315,0.20606105,0.21963191,0.03043104,0.01076041,0.20606105,0.21963191,0.03043104,0.01076041,0.21187824,0.22047023,0.04,0.294
+[H]N=C([H])N([H])c1c([H])noc1[H],0.20528742,0.2229245,0.03533138,7.21e-05,0.20032852,0.22145545,0.03270407,0.23639809,0.20032852,0.22145545,0.03270407,0.23639809,0.20350306,0.22048125,0.0341,0.0
+[H]N=C([H])N([H])c1nnoc1[H],0.19045334,0.22767811,0.05139231,0.00778917,0.18382907,0.21242754,0.02695192,0.00737641,0.18382907,0.21242754,0.02695192,0.00737641,0.1906114,0.2152849,0.0376,0.0081
+[H]N=C([H])N([H])c1nc([H])nn1[H],0.21643788,0.23809963,0.34744319,0.00181876,0.21016238,0.22951855,0.26814157,0.00476516,0.21016238,0.22951855,0.26814157,0.00476516,0.21448009,0.23134068,0.2805,0.001
+[H]N=C([H])N([H])c1nc([H])no1,0.21830788,0.22132105,0.40154334,0.00181358,0.20685618,0.21453082,0.0017446,0.34475033,0.20685618,0.21453082,0.0017446,0.34475033,0.21285209,0.2153731,0.0011,0.3273
+[H]N=C([H])N([H])c1nn([H])c([H])c1[H],0.23173764,0.24137079,0.00012829,0.00184374,0.212495,0.22609779,0.24942985,0.0015374,0.212495,0.22609779,0.24942985,0.0015374,0.21400235,0.22755917,0.3206,0.0007
+[H]N=C([H])N([H])c1nc([H])n([H])n1,0.22551952,0.24079946,0.00312807,2.91e-06,0.21295943,0.21382841,0.0033333,0.06004621,0.21295943,0.21382841,0.0033333,0.06004621,0.21743841,0.22101779,0.0018,0.1373
+[H]N=C([H])N([H])c1nn([H])nc1[H],0.20767183,0.22940135,0.20810229,0.20165254,0.20617461,0.2248209,0.18417992,0.00163207,0.20617461,0.2248209,0.18417992,0.00163207,0.20925433,0.22793034,0.2655,0.001
+[H]N=C([H])N([H])c1nnn([H])n1,0.20695368,0.21635717,0.06254349,0.00350085,0.19677789,0.20078975,0.05375536,0.00291097,0.19677789,0.20078975,0.05375536,0.00291097,0.20903751,0.21223103,0.1097,0.0038
+[H]N=C([H])N([H])c1noc([H])c1[H],0.21488382,0.23926174,0.257205,0.09815491,0.21092496,0.22096743,0.16655751,0.00149685,0.21092496,0.22096743,0.16655751,0.00149685,0.21531062,0.22556368,0.252,0.0011
+[H]N=C([H])N([H])c1noc([H])n1,0.21820791,0.22118345,0.06790461,0.00417491,0.20377395,0.20770045,0.00342578,0.05273429,0.20377395,0.20770045,0.00342578,0.05273429,0.21228983,0.21878711,0.0022,0.0929
+[H]N=C([H])N([H])c1nonc1[H],0.20344672,0.22849913,0.1681294,5.051e-05,0.19654725,0.21543904,0.11208026,0.00128147,0.19654725,0.21543904,0.11208026,0.00128147,0.2031466,0.22150656,0.1803,0.0002
+[H]N=C([H])N([H])c1nnon1,0.19158751,0.21612229,0.02822998,0.00492821,0.17980361,0.18756554,0.02484636,0.00109269,0.17980361,0.18756554,0.02484636,0.00109269,0.19434881,0.20767411,0.035,0.001
+[H]N=C([H])Oc1c([H])c([H])nn1[H],0.2356535,0.24030882,0.00305525,0.30163526,0.21739018,0.22665853,0.13697355,0.00137742,0.21739018,0.22665853,0.13697355,0.00137742,0.2275261,0.22976046,0.0017,0.2153
+[H]N=C([H])Oc1onc([H])c1[H],0.22226659,0.232725,0.34520151,0.00592071,0.21511149,0.22098631,0.29674872,0.01513881,0.21511149,0.22098631,0.29674872,0.01513881,0.21664462,0.22413781,0.3047,0.0071
+[H]N=C([H])Oc1c([H])nn([H])c1[H],0.22592584,0.23685299,0.08893358,0.00439277,0.22696473,0.22995273,0.05140628,0.09898817,0.22696473,0.22995273,0.05140628,0.09898817,0.22862123,0.23001035,0.0241,0.1125
+[H]N=C([H])Oc1c([H])noc1[H],0.22027163,0.23565945,0.06869178,0.00258765,0.21787127,0.22640487,0.05311633,0.00379835,0.21787127,0.22640487,0.05311633,0.00379835,0.21897821,0.22744157,0.0713,0.0016
+[H]N=C([H])Oc1nnoc1[H],0.19762571,0.22169593,0.07075706,0.00865696,0.19548912,0.20407847,0.05059983,0.01412504,0.19548912,0.20407847,0.05059983,0.01412504,0.1989094,0.20967328,0.0744,0.0105
+[H]N=C([H])Oc1nc([H])no1,0.23080325,0.24140016,0.00329451,0.3782772,0.21800288,0.22758842,0.00272429,0.0030313,0.21800288,0.22758842,0.00272429,0.0030313,0.22179688,0.23605929,0.0021,0.3115
+[H]N=C([H])Oc1nn([H])nc1[H],0.21670766,0.23296335,0.12752334,0.00293679,0.21981962,0.22122529,0.14361302,0.00268254,0.21981962,0.22122529,0.14361302,0.00268254,0.22138529,0.2246817,0.1633,0.0032
+[H]N=C([H])Oc1nnn([H])n1,0.22651207,0.23307934,0.01176754,0.00050856,0.21157154,0.21826894,0.00935998,0.03671528,0.21157154,0.21826894,0.00935998,0.03671528,0.21984181,0.22518149,0.0109,0.0
+[H]N=C([H])Oc1noc([H])c1[H],0.22980158,0.23019515,0.02875993,0.12068187,0.21617302,0.22893733,0.00299543,0.12714966,0.21617302,0.22893733,0.00299543,0.12714966,0.22170868,0.23407115,0.0027,0.1495
+[H]N=C([H])Oc1noc([H])n1,0.22926267,0.23457543,0.00599239,0.07057579,0.2142734,0.22696854,0.00381884,0.00834781,0.2142734,0.22696854,0.00381884,0.00834781,0.22098839,0.23354196,0.0031,0.0044
+[H]N=C([H])Oc1nonc1[H],0.21400628,0.22602428,0.10748375,0.00187602,0.20764477,0.21422725,0.00156353,0.09834414,0.20764477,0.21422725,0.00156353,0.09834414,0.21754498,0.21907743,0.0012,0.1218
+[H]c1n[n-]c(C(N([H])[H])=[N+]([H])[H])n1,0.1461789,0.1623593,0.00247679,0.38115477,0.13950451,0.17225781,0.00232458,0.00862309,0.13950451,0.17225781,0.00232458,0.00862309,0.15717319,0.17139518,0.0031,0.3434
+[H]c1nn([H])c(C(=O)N([H])[H])c1[H],0.1858181,0.21670295,0.00238628,0.02962247,0.17713642,0.2173121,0.0014454,0.11857438,0.17713642,0.2173121,0.0014454,0.11857438,0.18444486,0.21578469,0.0029,0.2705
+[H]c1noc(C(=O)N([H])[H])c1[H],0.181436,0.22489898,4.905e-05,0.16722305,0.16821056,0.21329474,1.708e-05,0.03542703,0.16821056,0.21329474,1.708e-05,0.03542703,0.17928893,0.21308361,0.0,0.2565
+[H]c1nnoc1C(=O)N([H])[H],0.17894774,0.20802173,7.997e-05,0.0039674,0.16314863,0.19252313,2e-08,0.00484836,0.16314863,0.19252313,2e-08,0.00484836,0.17585287,0.19938714,0.0001,0.0049
+[H]c1nn([H])c([H])c1C(=O)N([H])[H],0.19309798,0.2321405,0.00028185,0.00356003,0.18647867,0.2330472,0.00024431,0.09434055,0.18647867,0.2330472,0.00024431,0.09434055,0.1932647,0.23063877,0.0002,0.17
+[H]c1noc([H])c1C(=O)N([H])[H],0.19045056,0.23766993,0.00132527,0.08858747,0.18063031,0.22442906,0.00076606,0.01051757,0.18063031,0.22442906,0.00076606,0.01051757,0.19046808,0.22790829,0.0009,0.0934
+[H]c1onnc1C(=O)N([H])[H],0.19275835,0.21843504,0.00010985,0.00466002,0.18003486,0.19575892,0.00053456,0.00056033,0.18003486,0.19575892,0.00053456,0.00056033,0.19176165,0.21122042,0.0001,0.0063
+[H]c1noc(C(=O)N([H])[H])n1,0.17820106,0.22922582,8.344e-05,0.09774874,0.16262911,0.20583102,0.00035716,0.00512527,0.16262911,0.20583102,0.00035716,0.00512527,0.17355971,0.21503133,0.0001,0.0048
+[H]c1c(C(=O)N([H])[H])nn([H])c1[H],0.19157328,0.22533462,3.584e-05,0.06140956,0.18208488,0.22583234,0.00034515,0.01302423,0.18208488,0.22583234,0.00034515,0.01302423,0.19030638,0.22870208,0.0001,0.0656
+[H]c1nonc1C(=O)N([H])[H],0.18360253,0.22096423,1.16e-06,3.9e-07,0.16796108,0.2004092,0.00016329,0.01407954,0.16796108,0.2004092,0.00016329,0.01407954,0.18192386,0.21509013,0.0,0.0
+[H]N([H])C(=O)c1nnon1,0.17758369,0.20630692,6.007e-05,0.00251842,0.15764295,0.18282865,0.00029517,0.0073276,0.15764295,0.18282865,0.00029517,0.0073276,0.17530531,0.19756805,0.0002,0.0036
+[H]c1nn(C(=O)N([H])[H])c([H])c1[H],0.21976563,0.24394776,0.20074958,0.03606464,0.21412575,0.22403225,8.503e-05,0.11280193,0.21412575,0.22403225,8.503e-05,0.11280193,0.22218275,0.22285526,0.1432,0.0
+[H]c1nnn(C(=O)N([H])[H])c1[H],0.19894064,0.21973239,0.00436506,0.08727527,0.18593015,0.2152727,0.0043246,0.00201832,0.18593015,0.2152727,0.0043246,0.00201832,0.19494782,0.21873198,0.0051,0.0712
+[H]c1nc([H])n(C(=O)N([H])[H])n1,0.21731928,0.22640792,0.00335408,0.00060981,0.20750106,0.21454633,0.00222209,0.00112207,0.20750106,0.21454633,0.00222209,0.00112207,0.21779855,0.22396876,0.0024,0.0012
+[H]c1nnc([H])n1C(=O)N([H])[H],0.20142222,0.22169414,0.00043598,0.00206417,0.18747705,0.2128458,0.00036116,0.0009359,0.18747705,0.2128458,0.00036116,0.0009359,0.20485544,0.22035263,0.0003,0.0013
+[H]c1nnnn1C(=O)N([H])[H],0.20674429,0.21228341,0.00073016,0.00316902,0.19232429,0.20291272,0.00149903,0.00207712,0.19232429,0.20291272,0.00149903,0.00207712,0.20510166,0.21414567,0.0033,0.0017
+[H]c1nn(C(=O)N([H])[H])nc1[H],0.21283312,0.21928454,0.00010839,0.2354137,0.19918322,0.2178909,5.28e-06,0.00037513,0.19918322,0.2178909,5.28e-06,0.00037513,0.20882069,0.22346897,0.0001,0.0011
+[H]c1nnn(C(=O)N([H])[H])n1,0.19636219,0.22648013,0.00427173,0.00294518,0.18462174,0.20896337,0.00339821,0.00433281,0.18462174,0.20896337,0.00339821,0.00433281,0.19494415,0.21776915,0.0046,0.0023
+[H]N([H])C(=O)n1nnnn1,0.1978294,0.21480189,0.00429993,0.00107517,0.18564431,0.2030223,0.00298405,0.00184376,0.18564431,0.2030223,0.00298405,0.00184376,0.19687716,0.2167071,0.0045,0.0024
+[H]C#Cc1c([H])nn([H])c1N([H])[H],0.21466999,0.22013575,0.05703289,0.15175049,0.20499332,0.20965156,0.00434318,0.19216706,0.20499332,0.20965156,0.00434318,0.19216706,0.20380073,0.20724415,0.0132,0.1493
+[H]c1nn([H])c(N([H])[H])c1C#N,0.22154281,0.22677326,0.06699552,0.08341232,0.21762406,0.2204734,0.03640462,0.11509416,0.21762406,0.2204734,0.03640462,0.11509416,0.21599416,0.22168663,0.0543,0.1202
+[H]C#Cc1c([H])noc1N([H])[H],0.20936064,0.21896165,0.17460498,0.04181976,0.20170467,0.20705338,0.00813808,0.13988707,0.20170467,0.20705338,0.00813808,0.13988707,0.20136058,0.20446957,0.0158,0.1461
+[H]c1noc(N([H])[H])c1C#N,0.21606087,0.22863554,0.19879312,0.04303394,0.21417825,0.21841064,0.01310422,0.14345292,0.21417825,0.21841064,0.01310422,0.14345292,0.21388107,0.21742738,0.1497,0.0162
+[H]C(=O)c1c([H])nn([H])c1N([H])[H],0.15688129,0.19471105,0.00036505,0.21693002,0.15154512,0.19049006,0.00032174,0.14370896,0.15154512,0.19049006,0.00032174,0.14370896,0.15477346,0.19435983,0.0004,0.2123
+[H]C(=O)c1c([H])noc1N([H])[H],0.15793244,0.19656919,0.0003496,0.2865961,0.15223962,0.19688058,0.00029563,0.22661693,0.15223962,0.19688058,0.00029563,0.22661693,0.15570689,0.19705356,0.0004,0.271
+[H]OC([H])([H])c1c([H])nn([H])c1N([H])[H],0.2091173,0.22977152,0.02142945,0.09812126,0.21701272,0.23454567,0.04235687,0.08979492,0.21701272,0.23454567,0.04235687,0.08979492,0.20509064,0.22838971,0.0202,0.0945
+[H]OC([H])([H])c1c([H])noc1N([H])[H],0.21103506,0.22480533,0.15699389,0.03326243,0.21473708,0.23115247,0.1498682,0.03169125,0.21473708,0.23115247,0.1498682,0.03169125,0.20774026,0.22045185,0.1269,0.0477
+[H]OC([H])([H])c1nnoc1N([H])[H],0.19376973,0.2122884,0.15081302,0.01764338,0.19997547,0.21747713,0.13094361,0.01748516,0.19997547,0.21747713,0.13094361,0.01748516,0.1948486,0.21162099,0.1334,0.0232
+[H]OC([H])([H])c1c(N([H])[H])c([H])nn1[H],0.20504084,0.20618835,0.02851193,0.07630763,0.204202,0.21344282,0.11500434,0.0126764,0.204202,0.21344282,0.11500434,0.0126764,0.19957824,0.20536626,0.0141,0.1126
+[H]OC([H])([H])c1c(N([H])[H])nnn1[H],0.20621757,0.22304642,0.08989115,0.00948361,0.20369989,0.21552595,0.10455116,0.01190571,0.20369989,0.21552595,0.10455116,0.01190571,0.20556838,0.21630285,0.1132,0.0172
+[H]OC([H])([H])c1onc([H])c1N([H])[H],0.1957032,0.21875621,0.1051171,0.00759439,0.19024803,0.22632334,0.10940937,0.00977569,0.19024803,0.22632334,0.10940937,0.00977569,0.19230554,0.2135687,0.1198,0.003
+[H]OC([H])([H])c1onnc1N([H])[H],0.18018255,0.22150534,0.09362804,0.00660119,0.175527,0.20620377,0.08891113,0.00756266,0.175527,0.20620377,0.08891113,0.00756266,0.17882222,0.20923596,0.1039,0.007
+[H]Oc1noc(N([H])[H])c1N([H])[H],0.22516653,0.22909573,0.12932167,0.09454098,0.22796092,0.2313437,0.18047827,0.00153533,0.22796092,0.2313437,0.18047827,0.00153533,0.22144776,0.22551959,0.0761,0.1025
+[H]C#Cc1nnn([H])c1N([H])[H],0.21104209,0.21795716,0.13117197,0.07622768,0.20557237,0.20801858,0.00331718,0.14131989,0.20557237,0.20801858,0.00331718,0.14131989,0.20472682,0.20825108,0.0092,0.2123
+[H]N([H])c1c(C#N)nnn1[H],0.21814605,0.22646072,0.11336009,0.08650625,0.21367196,0.21868426,0.02829249,0.01586137,0.21367196,0.21868426,0.02829249,0.01586137,0.21481083,0.21890471,0.0242,0.0439
+[H]C#Cc1c(N([H])[H])c([H])nn1[H],0.18736789,0.20776818,0.1746156,0.00134703,0.17900436,0.18606242,0.20662071,0.00101483,0.17900436,0.18606242,0.20662071,0.00101483,0.18241263,0.19108179,0.2455,0.0009
+[H]C(=O)c1c(N([H])[H])c([H])nn1[H],0.1520784,0.16208621,0.00042312,0.1613412,0.14593582,0.15862296,0.00039705,0.14608201,0.14593582,0.15862296,0.00039705,0.14608201,0.1499152,0.16197633,0.0005,0.1802
+[H]C#Cc1c(N([H])[H])nnn1[H],0.18525709,0.2087725,0.17462681,0.00429587,0.17645662,0.18885369,0.19686883,0.00166939,0.17645662,0.18885369,0.19686883,0.00166939,0.18033629,0.19299643,0.2428,0.0012
+[H]N([H])c1nnn([H])c1C#N,0.18611629,0.20884513,0.13308991,0.00476843,0.18036212,0.19241111,0.14930717,0.00504457,0.18036212,0.19241111,0.14930717,0.00504457,0.18474621,0.20187874,0.1897,0.0049
+[H]Oc1nn([H])c(N([H])[H])c1O[H],0.20729786,0.22009415,0.01219357,0.13974794,0.2138059,0.22384214,0.03636307,0.14009584,0.2138059,0.22384214,0.03636307,0.14009584,0.20257698,0.22022768,0.0067,0.0955
+[H]Oc1nn([H])c(O[H])c1N([H])[H],0.22873576,0.23900809,0.00060809,0.00030462,0.23901023,0.24876365,9.069e-05,0.00014622,0.23901023,0.24876365,9.069e-05,0.00014622,0.22507492,0.23774609,0.0006,0.0002
+[H]C#Cc1onc([H])c1N([H])[H],0.18356783,0.20971737,0.20824424,0.00165346,0.17307824,0.18781029,0.22851642,0.00013338,0.17307824,0.18781029,0.22851642,0.00013338,0.17472099,0.19140151,0.25,0.0003
+[H]C(=O)c1onc([H])c1N([H])[H],0.14492128,0.16981437,0.00041898,0.22213423,0.135211,0.16698391,0.00027801,0.21214489,0.135211,0.16698391,0.00027801,0.21214489,0.14126808,0.16676109,0.0004,0.2348
+[H]N([H])c1nnoc1C#N,0.17316015,0.20974849,0.13318242,0.00520488,0.16728755,0.19096288,0.14075903,0.00539133,0.16728755,0.19096288,0.14075903,0.00539133,0.17036252,0.19668974,0.169,0.0053
+[H]C(=O)c1onnc1N([H])[H],0.14378737,0.16499708,0.00019569,0.2019375,0.13244207,0.16235497,0.00011346,0.19503821,0.13244207,0.16235497,0.00011346,0.19503821,0.13993408,0.16262311,0.0002,0.2183
+[H]c1nn2c(c1N([H])[H])C([H])([H])C2([H])[H],0.1998695,0.20884357,0.00705605,0.07322354,0.20991191,0.21573252,0.083821,0.01305115,0.20991191,0.21573252,0.083821,0.01305115,0.1977077,0.21201421,0.0069,0.0909
+[H]N([H])c1nnn2c1C([H])([H])C2([H])[H],0.20634328,0.21955824,0.05531448,0.00611985,0.20553214,0.21943194,0.05898909,0.01136577,0.20553214,0.21943194,0.05898909,0.01136577,0.20817023,0.21641678,0.0678,0.014
+[H]N=c1c([H])nn([H])c(N([H])[H])c1[H],0.15986023,0.1748663,0.06738654,0.0048244,0.15600368,0.16513337,0.04224236,0.00330632,0.15600368,0.16513337,0.04224236,0.00330632,0.16123032,0.17808356,0.0564,0.005
+[H]N=c1c([H])noc(N([H])[H])c1[H],0.16497551,0.17218977,0.10357223,0.00562451,0.15451817,0.15896901,0.05712394,0.00369853,0.15451817,0.15896901,0.05712394,0.00369853,0.16494935,0.17231391,0.0878,0.0049
+[H]N=c1nnn([H])c(N([H])[H])c1[H],0.14660665,0.15129661,0.03606633,0.00739743,0.13853003,0.14120612,0.00657718,0.01985832,0.13853003,0.14120612,0.00657718,0.01985832,0.14386993,0.14876127,0.0066,0.027
+[H]N=c1c([H])c(N([H])[H])c([H])nn1[H],0.14662475,0.18299118,0.01989884,0.00122095,0.14063451,0.17288678,0.02074964,0.0005774,0.14063451,0.17288678,0.02074964,0.0005774,0.1485371,0.19202258,0.0284,0.0022
+[H]N=c1c([H])c(N([H])[H])nnn1[H],0.14132924,0.15723912,0.01359395,0.00508947,0.13419631,0.14433139,0.01508564,0.00449081,0.13419631,0.14433139,0.01508564,0.00449081,0.14471517,0.15322999,0.0207,0.0054
+[H]N=c1onc([H])c(N([H])[H])c1[H],0.15415396,0.17667027,0.04253535,0.00115841,0.14317317,0.16437616,0.04199386,0.00050564,0.14317317,0.16437616,0.04199386,0.00050564,0.15259422,0.18192386,0.0622,0.0016
+[H]N=c1onnc(N([H])[H])c1[H],0.14013012,0.15490634,0.02562452,0.00346199,0.12758101,0.13918808,0.02755558,0.00280151,0.12758101,0.13918808,0.02755558,0.00280151,0.1405331,0.15076411,0.0437,0.0043
+[H]c1c(C#N)nn([H])c1N([H])[H],0.21363884,0.22450153,0.07051933,0.00197251,0.20461068,0.23098604,0.05363173,0.00406691,0.20461068,0.23098604,0.05363173,0.00406691,0.20969165,0.21993736,0.0722,0.0019
+[H]C#Cc1noc(N([H])[H])c1[H],0.2031079,0.22698738,0.13654594,0.00239759,0.19337473,0.21006483,0.09034314,0.00052302,0.19337473,0.21006483,0.09034314,0.00052302,0.19928057,0.21130862,0.1098,0.0003
+[H]c1c(C#N)noc1N([H])[H],0.1993124,0.23256387,0.13817,0.00488672,0.19049727,0.22706434,0.09398379,0.0036725,0.19049727,0.22706434,0.09398379,0.0036725,0.19508379,0.22786787,0.1177,0.0028
+[H]c1nn([H])c(N([H])[H])c([H])c1=O,0.14417418,0.17590251,0.00029668,8.587e-05,0.13957797,0.17795251,0.00013344,0.00032333,0.13957797,0.17795251,0.00013344,0.00032333,0.15016509,0.18377603,0.0004,0.0839
+[H]c1noc(N([H])[H])c([H])c1=O,0.14228146,0.18005705,0.00033691,0.15804812,0.1341261,0.17248945,0.00014563,0.08060095,0.1341261,0.17248945,0.00014563,0.08060095,0.14470782,0.18218111,0.0003,0.1258
+[H]c1c(N([H])[H])n([H])nnc1=O,0.12964076,0.16820388,0.00277979,0.05370421,0.12099547,0.16471524,0.00271703,0.00188675,0.12099547,0.16471524,0.00271703,0.00188675,0.12793175,0.17385738,0.0033,0.0418
+[H]c1nn([H])c(=O)c([H])c1N([H])[H],0.16227968,0.16727819,0.00094317,0.03517246,0.16131803,0.16633914,0.00071308,0.03738611,0.16131803,0.16633914,0.00071308,0.03738611,0.17131801,0.17908681,0.0459,0.0018
+[H]c1c(N([H])[H])nnn([H])c1=O,0.14837903,0.1623602,0.00296811,0.03135985,0.14033842,0.15872154,0.00334668,0.03084856,0.14033842,0.15872154,0.00334668,0.03084856,0.15037456,0.16784887,0.0046,0.0409
+[H]c1noc(=O)c([H])c1N([H])[H],0.15822761,0.17323898,0.00147559,0.07462197,0.15248924,0.16672438,0.00102679,0.06608605,0.15248924,0.16672438,0.00102679,0.06608605,0.16777905,0.17270713,0.0024,0.0864
+[H]c1c(N([H])[H])nnoc1=O,0.14614111,0.16046992,0.00287942,0.06005724,0.13527458,0.15185345,0.00300583,0.04721699,0.13527458,0.15185345,0.00300583,0.04721699,0.14686868,0.16181463,0.0043,0.0683
+[H]C(=O)c1nn([H])c(N([H])[H])c1[H],0.14733754,0.19016298,0.00021755,0.02676866,0.13948749,0.17338811,0.00013416,0.02432533,0.13948749,0.17338811,0.00013416,0.02432533,0.14223091,0.1838679,0.0002,0.0318
+[H]OC([H])([H])c1nn([H])c(N([H])[H])c1[H],0.21688781,0.23373975,0.01578264,0.08120721,0.22503409,0.23512936,0.05474578,0.04041595,0.22503409,0.23512936,0.05474578,0.04041595,0.21212078,0.23239171,0.0158,0.1169
+[H]Oc1nnc([H])c(N([H])[H])c1[H],0.1576367,0.18040561,0.00521655,0.05952286,0.14750574,0.18714698,0.00487133,0.00064234,0.14750574,0.18714698,0.00487133,0.00064234,0.15652273,0.1881786,0.0049,0.0702
+[H]C(=O)n1nc([H])c([H])c1N([H])[H],0.18162835,0.1933712,0.01024591,0.07432159,0.17075892,0.17844433,0.03464319,0.01596252,0.17075892,0.17844433,0.03464319,0.01596252,0.17634531,0.18350408,0.022,0.0437
+[H]c1nn([H])c(=O)c(N([H])[H])c1[H],0.17366619,0.17678184,0.20430813,0.00170769,0.17512004,0.17732234,0.1716046,0.00191856,0.17512004,0.17732234,0.1716046,0.00191856,0.17230289,0.18667555,0.1971,0.0008
+[H]c1noc(=O)c(N([H])[H])c1[H],0.1716304,0.17451358,0.00097698,0.26156521,0.16756735,0.17390512,0.00065624,0.20795337,0.16756735,0.17390512,0.00065624,0.20795337,0.17080351,0.17723097,0.2259,0.0008
+[H]C(=O)n1nc([H])c(N([H])[H])c1[H],0.17686346,0.18692957,0.17973224,0.00107977,0.16677923,0.17817322,0.11494639,0.00090585,0.16677923,0.17817322,0.11494639,0.00090585,0.17561768,0.18200838,0.1335,0.0011
+[H]C(=O)n1nnc(N([H])[H])c1[H],0.16666171,0.17427527,0.08930376,0.00456026,0.15403811,0.16183807,0.07029379,0.00507376,0.15403811,0.16183807,0.07029379,0.00507376,0.16482807,0.1686206,0.0757,0.0069
+[H]Oc1nnc([H])c(N([H])[H])c1[H],0.15763614,0.18040459,0.00521647,0.05952305,0.14749918,0.18716169,0.00487044,0.00065365,0.14749918,0.18716169,0.00487044,0.00065365,0.15652273,0.1881786,0.0049,0.0702
+[H]Oc1nnc([H])c(N([H])[H])n1,0.13782838,0.17182512,0.00501361,0.13065939,0.12908976,0.17852777,0.00444689,0.00051027,0.12908976,0.17852777,0.00444689,0.00051027,0.13789082,0.18142039,0.0045,0.1388
+[H]C(=O)n1nnc([H])c1N([H])[H],0.17266082,0.18308489,0.00384855,0.07592283,0.16037413,0.16679977,0.00545221,0.04664713,0.16037413,0.16679977,0.00545221,0.04664713,0.16770922,0.17507746,0.0041,0.0634
+[H]c1nnn([H])c(=O)c1N([H])[H],0.16166024,0.17425704,0.00288806,0.22720324,0.15210227,0.17547197,0.00314425,0.18805155,0.15210227,0.17547197,0.00314425,0.18805155,0.16196898,0.17346049,0.0043,0.2078
+[H]N=c1onnc([H])c1N([H])[H],0.15651139,0.15700177,0.00063097,0.10847417,0.15079386,0.15797303,0.00082934,0.08936077,0.15079386,0.15797303,0.00082934,0.08936077,0.15856231,0.16307881,0.0011,0.169
+[H]c1nnoc(=O)c1N([H])[H],0.14964064,0.16825766,0.00069559,0.18939639,0.14903031,0.16738331,0.00078452,0.00063049,0.14903031,0.16738331,0.00078452,0.00063049,0.1581691,0.17194274,0.0012,0.1959
+[H]C#Cc1nn([H])c([H])c1N([H])[H],0.18933328,0.21854619,0.13660261,0.00927642,0.18318349,0.20903082,0.13673107,0.0003251,0.18318349,0.20903082,0.13673107,0.0003251,0.18989479,0.2109154,0.1761,0.0029
+[H]c1c(N([H])[H])c(C#N)nn1[H],0.18868988,0.22378825,0.10663981,0.00901577,0.18347562,0.21672395,0.10293486,0.00117112,0.18347562,0.21672395,0.10293486,0.00117112,0.18992786,0.21832774,0.1238,0.0053
+[H]C(=O)c1nn([H])c([H])c1N([H])[H],0.1467406,0.16957612,0.0003331,0.10900179,0.13996691,0.16098531,0.00023936,0.08297637,0.13996691,0.16098531,0.00023936,0.08297637,0.14265721,0.16935192,0.0003,0.1025
+[H]OC([H])([H])c1nn([H])c([H])c1N([H])[H],0.20303877,0.21483058,0.08944839,0.00766798,0.2029263,0.22479698,0.0881434,0.01966251,0.2029263,0.22479698,0.0881434,0.01966251,0.20566392,0.21034579,0.1023,0.0103
+[H]c1nn([H])c([H])c(N([H])[H])c1=O,0.15283377,0.16061799,0.00014564,0.1608322,0.15040847,0.16471227,0.00015403,0.13433373,0.15040847,0.16471227,0.00015403,0.13433373,0.15951045,0.16679416,0.0003,0.1549
+[H]N=c1nnn([H])c([H])c1N([H])[H],0.14405801,0.16383204,0.10746219,0.0063102,0.14813744,0.15084466,0.07739426,0.00624365,0.14813744,0.15084466,0.07739426,0.00624365,0.15040396,0.15615523,0.0799,0.0055
+[H]c1c(N([H])[H])c(=O)nnn1[H],0.14056885,0.15492859,0.00229266,0.14082263,0.13278937,0.16142125,0.00268445,0.02978445,0.13278937,0.16142125,0.00268445,0.02978445,0.14029422,0.16462228,0.0028,0.1259
+[H]c1onc(C#N)c1N([H])[H],0.17683305,0.22970876,0.09374383,0.00746091,0.16841669,0.21704958,0.07677555,0.00217333,0.16841669,0.21704958,0.07677555,0.00217333,0.17667238,0.22221215,0.0888,0.0039
+[H]C(=O)c1noc([H])c1N([H])[H],0.15018486,0.1543903,0.01836403,0.05896253,0.13748879,0.14338569,0.0470782,0.00702665,0.13748879,0.14338569,0.0470782,0.00702665,0.14633214,0.15273387,0.0052,0.0587
+[H]OC([H])([H])c1noc([H])c1N([H])[H],0.1975829,0.22349375,0.08397948,0.00695964,0.19349698,0.23306416,0.0726469,0.01789272,0.19349698,0.23306416,0.0726469,0.01789272,0.197546,0.2180411,0.0869,0.0054
+[H]N=c1c([H])noc([H])c1N([H])[H],0.15125659,0.17928349,0.14953363,0.00565073,0.14999897,0.16853557,0.10948197,0.00467656,0.14999897,0.16853557,0.10948197,0.00467656,0.15663665,0.17816808,0.1342,0.0049
+[H]c1onc([H])c(=O)c1N([H])[H],0.14547947,0.15462561,0.00047165,0.14075766,0.13920148,0.15270612,0.00033195,0.0990555,0.13920148,0.15270612,0.00033195,0.0990555,0.14761102,0.15874974,0.0005,0.1185
+[H]N=c1nnoc([H])c1N([H])[H],0.13364471,0.16343454,0.11179494,0.00618568,0.13475234,0.14885785,0.07847043,0.00619928,0.13475234,0.14885785,0.07847043,0.00619928,0.14174215,0.15279635,0.0849,0.0055
+[H]N=c1c([H])n[n-]c(N([H])[H])[n+]1[H],0.15227947,0.160451,0.00457731,0.16978322,0.14058441,0.16292633,0.00285969,0.13908341,0.14058441,0.16292633,0.00285969,0.13908341,0.15117202,0.16434298,0.0035,0.1624
+[H]N=c1nc(N([H])[H])nnn1[H],0.14277496,0.14666267,0.00613709,0.00828429,0.13274198,0.14055508,0.00539863,0.00326014,0.13274198,0.14055508,0.00539863,0.00326014,0.13984588,0.15300214,0.0054,0.0075
+[H]N=c1nc(N([H])[H])c([H])no1,0.15249935,0.15308639,0.01026273,0.00476221,0.14271747,0.14460771,0.01257913,0.00212897,0.14271747,0.14460771,0.01257913,0.00212897,0.15598619,0.15643453,0.0068,0.0165
+[H]N=c1nc(N([H])[H])nno1,0.13456548,0.14616552,0.00528475,0.00467803,0.12215376,0.13323585,0.00421945,0.00740647,0.12215376,0.13323585,0.00421945,0.00740647,0.13281206,0.15065753,0.0051,0.0137
+[H]C#Cc1nc(N([H])[H])n([H])n1,0.22695606,0.22989812,0.07928043,0.05019657,0.21285046,0.21721672,0.12937098,0.01262706,0.21285046,0.21721672,0.12937098,0.01262706,0.21239273,0.2165307,0.1605,0.0022
+[H]N([H])c1nc(C#N)nn1[H],0.22777513,0.23717273,0.06397334,0.00751517,0.21465343,0.22191904,0.06888926,0.00460309,0.21465343,0.22191904,0.06888926,0.00460309,0.21997411,0.23091439,0.0975,0.0037
+[H]C#Cc1noc(N([H])[H])n1,0.22326053,0.23243437,0.08279976,0.00254279,0.20918998,0.21096364,0.00437974,0.05840267,0.20918998,0.21096364,0.00437974,0.05840267,0.21006649,0.2136422,0.0003,0.0829
+[H]N([H])c1nc(C#N)no1,0.21972157,0.23145177,0.10484568,0.00217039,0.20836198,0.21573297,0.06948524,0.00160175,0.20836198,0.21573297,0.06948524,0.00160175,0.21464178,0.22540199,0.0857,0.0019
+[H]c1noc(N([H])[H])nc1=O,0.14646263,0.19895482,0.00057607,0.00250085,0.13707363,0.18763244,0.00027209,0.00277498,0.13707363,0.18763244,0.00027209,0.00277498,0.14762572,0.20108128,0.0005,0.0032
+[H]c1nn([H])c(=O)nc1N([H])[H],0.15492218,0.16797144,0.00210402,0.03866494,0.15068486,0.17024335,0.0017565,0.02436025,0.15068486,0.17024335,0.0017565,0.02436025,0.16262679,0.17607337,0.003,0.0471
+[H]N([H])c1nnn([H])c(=O)n1,0.13302021,0.17439399,0.00479805,0.00920603,0.12475973,0.17116205,0.00436615,0.00584233,0.12475973,0.17116205,0.00436615,0.00584233,0.13374182,0.1837209,0.0049,0.0109
+[H]c1noc(=O)nc1N([H])[H],0.14675844,0.17856412,0.00298518,0.01918751,0.14081206,0.17513173,0.00237922,0.02026435,0.14081206,0.17513173,0.00237922,0.02026435,0.15153584,0.1853489,0.0032,0.0278
+[H]N([H])c1nnoc(=O)n1,0.13182192,0.17592491,0.00494213,0.02396454,0.12141026,0.16715337,0.00440195,0.02076897,0.12141026,0.16715337,0.00440195,0.02076897,0.13097827,0.1822546,0.005,0.0345
+[H]OC([H])([H])c1nc(N([H])[H])n([H])n1,0.22969945,0.25403024,0.01184362,0.16253546,0.23821593,0.25062919,0.03604848,0.02369135,0.23821593,0.25062919,0.03604848,0.02369135,0.22602673,0.24874148,0.011,0.1329
+[H]OC([H])([H])c1noc(N([H])[H])n1,0.24188937,0.25152645,0.19364789,0.02483275,0.24050281,0.24435754,0.05622733,0.02959994,0.24050281,0.24435754,0.05622733,0.02959994,0.24066031,0.24943237,0.1468,0.0267
+[H]C(=O)n1nc([H])nc1N([H])[H],0.18204503,0.19973506,0.00225057,0.13244906,0.17513299,0.18324997,0.00260229,0.07516437,0.17513299,0.18324997,0.00260229,0.07516437,0.17864215,0.19142356,0.0022,0.1013
+[H]N=c1c(N([H])[H])nc([H])nn1[H],0.1675032,0.17523635,0.1662933,0.00142945,0.16797929,0.17044396,0.1135538,0.00068712,0.16797929,0.17044396,0.1135538,0.00068712,0.16778639,0.1785319,0.1508,0.0012
+[H]c1nc(N([H])[H])c(=O)n([H])n1,0.15652779,0.17641442,0.00150699,0.20870289,0.15472982,0.18005407,0.00079639,0.16840268,0.15472982,0.18005407,0.00079639,0.16840268,0.16256064,0.17815705,0.0014,0.1951
+[H]N=c1onc([H])nc1N([H])[H],0.16676947,0.17331406,0.00151755,0.20369482,0.16017914,0.17411723,0.00066758,0.14250364,0.16017914,0.17411723,0.00066758,0.14250364,0.16973778,0.17512524,0.001,0.1775
+[H]c1noc(=O)c(N([H])[H])n1,0.14845728,0.17896841,0.00169588,0.23524418,0.14348376,0.18058981,0.00086164,0.17749183,0.14348376,0.18058981,0.00086164,0.17749183,0.15246928,0.18030689,0.0013,0.2007
+[H]C(=O)n1nc(N([H])[H])c([H])c1[H],0.18719558,0.18944958,0.29945165,0.01213548,0.17956742,0.18077058,0.14131825,0.05682799,0.17956742,0.18077058,0.14131825,0.05682799,0.1849667,0.19038723,0.0021,0.2656
+[H]C(=O)n1nc(N([H])[H])nc1[H],0.18396176,0.18480655,0.02198845,0.20382244,0.17307361,0.1747796,0.15044401,0.00342016,0.17307361,0.1747796,0.15044401,0.00342016,0.18057884,0.18646975,0.0018,0.198
+[H]C(=O)n1nc([H])c(N([H])[H])n1,0.1791193,0.18373549,0.25669101,0.0036833,0.17295549,0.17629547,0.00625704,0.19877059,0.17295549,0.17629547,0.00625704,0.19877059,0.17832243,0.18245673,0.0028,0.2476
+[H]C(=O)n1nnc(N([H])[H])n1,0.17298814,0.17390059,0.08076475,0.06668901,0.16145229,0.16611354,0.00414483,0.11987988,0.16145229,0.16611354,0.00414483,0.11987988,0.16767615,0.17602927,0.0034,0.1465
+[H]c1c(N([H])[H])nn2c1C([H])([H])C2([H])[H],0.21110189,0.22062822,0.0606656,0.0143094,0.21237721,0.23577758,0.0646724,0.03001302,0.21237721,0.23577758,0.0646724,0.03001302,0.21558992,0.22027913,0.0832,0.0075
+[H]N([H])c1nc2n(n1)C([H])([H])C2([H])[H],0.21341914,0.2333618,0.04467875,0.01497572,0.21208039,0.24283236,0.04847422,0.00625844,0.21208039,0.24283236,0.04847422,0.00625844,0.21677692,0.23443865,0.056,0.0121
+[H]c1c(N([H])[H])nnc(N([H])[H])c1[H],0.14083255,0.14984385,0.00565232,0.04216044,0.13353037,0.14810208,0.00428873,0.04264985,0.13353037,0.14810208,0.00428873,0.04264985,0.14438442,0.15276327,0.0058,0.0476
+[H]Oc1nnc(N([H])[H])c([H])n1,0.12044707,0.14571522,0.00555108,0.06149126,0.11391961,0.14747265,0.00504235,0.05599078,0.11391961,0.14747265,0.00504235,0.05599078,0.12331604,0.15030474,0.0053,0.0673
+[H]C#Cc1c([H])c(N([H])[H])nn1[H],0.18806883,0.22336449,0.07316241,0.35216192,0.17782697,0.20599443,0.062564,0.00156652,0.17782697,0.20599443,0.062564,0.00156652,0.18958977,0.20695015,0.1014,0.259
+[H]N=c1c([H])nc(N([H])[H])nn1[H],0.11514812,0.14089042,0.04054057,0.00463458,0.11316739,0.13334139,0.03175591,0.00322683,0.11316739,0.13334139,0.03175591,0.00322683,0.12029524,0.14435503,0.0383,0.0043
+[H]N=c1nc([H])c(N([H])[H])nn1[H],0.11472082,0.15449422,0.02630452,0.00489007,0.11242592,0.14693961,0.02130515,0.00400987,0.11242592,0.14693961,0.02130515,0.00400987,0.11956393,0.15298377,0.0251,0.0041
+[H]C#Cc1nc(N([H])[H])nn1[H],0.18730272,0.21556535,0.14943571,0.00504077,0.17606143,0.20095252,0.11459996,0.00430081,0.17606143,0.20095252,0.11459996,0.00430081,0.18737746,0.21162834,0.172,0.0018
+[H]N([H])c1nc(C#N)n([H])n1,0.18402792,0.21292142,0.11160878,0.00546493,0.17251338,0.19921451,0.08139729,0.00511083,0.17251338,0.19921451,0.08139729,0.00511083,0.18506225,0.21187456,0.1159,0.0046
+[H]c1c(N([H])[H])nn([H])c(=O)c1[H],0.14455606,0.15071932,0.047699,0.00043676,0.14263042,0.148009,0.04245929,0.00015407,0.14263042,0.148009,0.04245929,0.00015407,0.14895604,0.16401959,0.047,0.0006
+[H]c1nc(N([H])[H])nn([H])c1=O,0.12464113,0.13088077,0.00165019,0.05351281,0.12061941,0.13060802,0.00104093,0.04258484,0.12061941,0.13060802,0.00104093,0.04258484,0.13118407,0.13715583,0.0018,0.0499
+[H]C(=O)c1c([H])c(N([H])[H])nn1[H],0.15082602,0.15757796,0.00039414,0.05494524,0.1426521,0.14412403,0.00041372,0.03652667,0.1426521,0.14412403,0.00041372,0.03652667,0.14658571,0.15872034,0.0004,0.0442
+[H]OC([H])([H])c1c([H])c(N([H])[H])nn1[H],0.2095027,0.22840812,0.04172196,0.01140293,0.20847283,0.24091269,0.04001398,0.03387616,0.20847283,0.24091269,0.04001398,0.03387616,0.21371938,0.22574743,0.0458,0.0078
+[H]OC([H])([H])c1nc(N([H])[H])nn1[H],0.22264775,0.23963645,0.06453671,0.01292016,0.21880817,0.2367256,0.05987168,0.00777987,0.21880817,0.2367256,0.05987168,0.00777987,0.22722475,0.23625039,0.0749,0.0127
+[H]N([H])c1nn([H])c(N([H])[H])c1N([H])[H],0.20871792,0.21345946,0.00535118,0.00616247,0.21690206,0.22331399,0.00867064,0.01093002,0.21690206,0.22331399,0.00867064,0.01093002,0.20904119,0.21030169,0.0077,0.0037
+[H]Oc1c(N([H])[H])nn([H])c1N([H])[H],0.20894578,0.21436358,0.00674017,0.00835148,0.21669874,0.22064575,0.01928497,0.01394423,0.21669874,0.22064575,0.01928497,0.01394423,0.20331932,0.21388842,0.0049,0.0113
+[H]Oc1c(N([H])[H])c(N([H])[H])nn1[H],0.21162217,0.21872338,0.00444761,0.00043286,0.21938673,0.22732266,0.0044247,0.00148618,0.21938673,0.22732266,0.0044247,0.00148618,0.21156219,0.215182,0.004,0.0008
+[H]c1c(C#N)c(N([H])[H])nn1[H],0.19823723,0.23599178,0.08783899,0.02544675,0.19120539,0.22201586,0.08118963,0.00061987,0.19120539,0.22201586,0.08118963,0.00061987,0.20190814,0.22787889,0.1112,0.0084
+[H]C(=O)c1c(N([H])[H])nn([H])c1[H],0.15159125,0.17865886,0.00033539,0.11168685,0.14584985,0.16881528,0.0003083,0.0726949,0.14584985,0.16881528,0.0003083,0.0726949,0.1497388,0.18144979,0.0003,0.1129
+[H]OC([H])([H])c1c(N([H])[H])nn([H])c1[H],0.22114928,0.2218382,0.0491292,0.03567971,0.22352396,0.2302338,0.08576773,0.01176762,0.22352396,0.2302338,0.08576773,0.01176762,0.21894146,0.2261921,0.0087,0.1023
+[H]N=c1c(N([H])[H])nn([H])c([H])c1[H],0.1728437,0.1745019,0.24292571,0.10998743,0.17524237,0.17735248,0.14661859,0.099355,0.17524237,0.17735248,0.14661859,0.099355,0.17481654,0.17809826,0.184,0.1366
+[H]C(=O)c1nn([H])nc1N([H])[H],0.146435,0.17618593,0.00029684,0.14661021,0.13890814,0.17068182,0.00020162,0.11660571,0.13890814,0.17068182,0.00020162,0.11660571,0.14263516,0.1783702,0.0003,0.1525
+[H]OC([H])([H])c1nn([H])nc1N([H])[H],0.20241793,0.23239396,0.10209614,0.02417954,0.20319733,0.23808244,0.09826455,0.02204674,0.20319733,0.23808244,0.09826455,0.02204674,0.2069428,0.22831988,0.125,0.0165
+[H]N=c1c([H])nn([H])nc1N([H])[H],0.15933244,0.17227383,0.17844151,0.16910163,0.16403793,0.17011157,0.1528638,0.00235943,0.16403793,0.17011157,0.1528638,0.00235943,0.16491627,0.17321427,0.189,0.134
+[H]N=c1nnn([H])nc1N([H])[H],0.15626155,0.17969131,0.11986498,0.18381202,0.14531248,0.16154302,0.00412049,0.08706424,0.14531248,0.16154302,0.00412049,0.08706424,0.1527596,0.16372192,0.0041,0.0904
+[H]C#Cc1onc(N([H])[H])c1[H],0.19411456,0.22026982,0.06746412,0.32986101,0.18292063,0.2031381,0.05562154,0.00250675,0.18292063,0.2031381,0.05562154,0.00250675,0.19373877,0.20598732,0.1716,0.1675
+[H]c1c(N([H])[H])noc1C#N,0.18997011,0.22784067,0.05360063,0.00586158,0.17803078,0.21286674,0.0383721,0.00363197,0.17803078,0.21286674,0.0383721,0.00363197,0.19231289,0.2153731,0.0549,0.2677
+[H]N=c1onc(N([H])[H])c([H])c1[H],0.14825002,0.17159099,0.03313485,0.00026477,0.14201401,0.16021528,0.02824949,1.34e-06,0.14201401,0.16021528,0.02824949,1.34e-06,0.15133372,0.17772709,0.0409,0.0001
+[H]N=c1onc(N([H])[H])nc1[H],0.13628038,0.14236655,0.0323872,0.0026489,0.13113776,0.13365232,0.02025004,0.00235923,0.13113776,0.13365232,0.02025004,0.00235923,0.14226766,0.14467107,0.0286,0.0042
+[H]N=c1nc([H])c(N([H])[H])no1,0.13655333,0.14138088,0.02003852,0.00392564,0.1316692,0.13317527,0.01739756,0.00233419,0.1316692,0.13317527,0.01739756,0.00233419,0.14043755,0.14206187,0.0177,0.0075
+[H]c1c(N([H])[H])noc(=O)c1[H],0.14796607,0.15397347,0.00092826,0.03826207,0.14133121,0.14807005,0.00042376,0.02788172,0.14133121,0.14807005,0.00042376,0.02788172,0.15626181,0.15850719,0.003,0.0333
+[H]c1nc(N([H])[H])noc1=O,0.12037068,0.13712879,0.00205984,0.03833692,0.11344743,0.13182224,0.00126509,0.02349553,0.11344743,0.13182224,0.00126509,0.02349553,0.12449201,0.14397651,0.0017,0.0306
+[H]c1nc(=O)onc1N([H])[H],0.13037492,0.14573315,0.0032342,0.03415722,0.12409475,0.14164428,0.00246973,0.02556803,0.12409475,0.14164428,0.00246973,0.02556803,0.133378,0.1509258,0.0031,0.0301
+[H]C(=O)c1onc(N([H])[H])c1[H],0.14398682,0.17347344,0.0003249,0.04601596,0.13278859,0.15782404,0.00020378,0.02853154,0.13278859,0.15782404,0.00020378,0.02853154,0.13806354,0.17574997,0.0003,0.0374
+[H]C(=O)c1nc(N([H])[H])no1,0.14203129,0.16783378,0.00026409,0.07880093,0.12969126,0.15221018,0.00011897,0.04568633,0.12969126,0.15221018,0.00011897,0.04568633,0.13444741,0.17091009,0.0002,0.0616
+[H]OC([H])([H])c1onc(N([H])[H])c1[H],0.22005864,0.23955315,0.04438448,0.0051342,0.21726217,0.24090231,0.03475981,0.10910575,0.21726217,0.24090231,0.03475981,0.10910575,0.22618842,0.23754029,0.0464,0.0466
+[H]OC([H])([H])c1nc(N([H])[H])no1,0.22165289,0.24169859,0.05248171,0.00444072,0.2169613,0.23362487,0.04002857,0.0091214,0.2169613,0.23362487,0.04002857,0.0091214,0.2276143,0.24276972,0.0552,0.0022
+[H]C#Cc1c(N([H])[H])noc1[H],0.20312084,0.22804689,0.08013168,0.13072167,0.19286408,0.21430302,0.06406508,0.06332005,0.19286408,0.21430302,0.06406508,0.06332005,0.20495834,0.21399132,0.1631,0.0006
+[H]c1onc(N([H])[H])c1C#N,0.20009129,0.23752908,0.05218954,0.11928273,0.18969466,0.23035909,0.03708449,0.01401793,0.18969466,0.23035909,0.03708449,0.01401793,0.20546915,0.22644567,0.0562,0.108
+[H]C(=O)c1c(N([H])[H])noc1[H],0.14859218,0.18555357,0.00021541,0.0465494,0.14185826,0.17002319,0.00018642,0.02704993,0.14185826,0.17002319,0.00018642,0.02704993,0.14602344,0.18954935,0.0003,0.0426
+[H]OC([H])([H])c1c(N([H])[H])noc1[H],0.22725032,0.23558438,0.0723367,0.00966983,0.22659806,0.24510773,0.06535586,0.00758887,0.22659806,0.24510773,0.06535586,0.00758887,0.23241743,0.23419978,0.0903,0.0107
+[H]N=c1c(N([H])[H])noc([H])c1[H],0.17887614,0.19113746,0.20358998,0.00094859,0.1759762,0.18213195,0.09693085,0.00095371,0.1759762,0.18213195,0.09693085,0.00095371,0.18289772,0.18935457,0.19,0.0015
+[H]c1onc(N([H])[H])c(=O)c1[H],0.15016443,0.1762482,0.00032524,0.14444774,0.14518801,0.17149888,0.00018654,0.06586747,0.14518801,0.17149888,0.00018654,0.06586747,0.15212016,0.17978137,0.0002,0.1193
+[H]c1nc(=O)c(N([H])[H])no1,0.1541652,0.18637038,0.00016852,0.12360948,0.14696082,0.17747599,1.968e-05,0.05501384,0.14696082,0.17747599,1.968e-05,0.05501384,0.1540201,0.18829619,0.0001,0.0942
+[H]C#Cc1nonc1N([H])[H],0.18494883,0.2191707,0.11696246,4.831e-05,0.17886043,0.20285827,0.09081645,0.00030828,0.17886043,0.20285827,0.09081645,0.00030828,0.1893215,0.20845687,0.1369,0.0007
+[H]N([H])c1nonc1C#N,0.18078499,0.21631821,0.08387837,0.00011798,0.17492973,0.20449449,0.05892001,0.000579,0.17492973,0.20449449,0.05892001,0.000579,0.1863595,0.21086763,0.0821,0.0011
+[H]C(=O)c1nonc1N([H])[H],0.1404533,0.17176817,0.00027826,0.08572115,0.13128809,0.16138811,0.0001847,0.05108455,0.13128809,0.16138811,0.0001847,0.05108455,0.13527427,0.17583082,0.0002,0.0692
+[H]OC([H])([H])c1nonc1N([H])[H],0.199994,0.22982124,0.08255753,5.96e-06,0.19873326,0.22004704,0.06300349,6.614e-05,0.19873326,0.22004704,0.06300349,6.614e-05,0.2058587,0.2248434,0.0859,0.0002
+[H]N=c1c([H])nonc1N([H])[H],0.15676081,0.16204118,0.15127039,0.00191191,0.15232827,0.15669053,0.00216007,0.08319147,0.15232827,0.15669053,0.00216007,0.08319147,0.16158678,0.16541606,0.0021,0.1336
+[H]N([H])c1nonnc1=O,0.11811048,0.14912128,0.00025702,0.10359118,0.10639792,0.14804052,0.0005454,0.05454536,0.10639792,0.14804052,0.0005454,0.05454536,0.11444842,0.15732386,0.0006,0.0725
+[H]C(=Nc1onc([H])c1[H])N([H])[H],0.18839133,0.20324655,0.61497143,0.00173448,0.18668166,0.19302061,0.52491182,0.00127941,0.18668166,0.19302061,0.52491182,0.00127941,0.18428684,0.2003022,0.505,0.0009
+[H]C(=Nc1onnc1[H])N([H])[H],0.18329696,0.19582789,0.52959532,0.00314074,0.18125284,0.18276378,0.00255494,0.45883422,0.18125284,0.18276378,0.00255494,0.45883422,0.18077728,0.19100462,0.4548,0.003
+[H]C(=Nc1nnn([H])c1[H])N([H])[H],0.19742216,0.21925253,0.22452007,0.42292423,0.19773442,0.19830769,0.12578761,0.00702244,0.19773442,0.19830769,0.12578761,0.00702244,0.19788409,0.20315762,0.2578,0.0059
+[H]C(N([H])[H])=[N+]([H])c1nc([H])n[n-]1,0.13149884,0.14171211,0.26744119,0.00129134,0.12140613,0.12884692,0.00095152,0.17660396,0.12140613,0.12884692,0.00095152,0.17660396,0.13546904,0.1538878,0.1991,0.0016
+[H]C(=Nc1nc([H])n([H])n1)N([H])[H],0.20304785,0.22214221,0.22589992,0.18036452,0.19656596,0.21526882,0.14298035,0.13546365,0.19656596,0.21526882,0.14298035,0.13546365,0.19792452,0.21861439,0.1774,0.1411
+[H]C(=Nc1nnn([H])n1)N([H])[H],0.20391099,0.21804175,0.15074777,0.50702825,0.19994333,0.20160719,0.0217902,0.00114,0.19994333,0.20160719,0.0217902,0.00114,0.20647241,0.20702732,0.0823,0.1035
+[H]C(=Nc1noc([H])n1)N([H])[H],0.20428696,0.22126329,0.17358108,0.1562555,0.1976058,0.21059837,0.08514101,0.09370585,0.1976058,0.21059837,0.08514101,0.09370585,0.20088651,0.21833877,0.1239,0.1213
+[H]C(=Nc1nonc1[H])N([H])[H],0.19510864,0.21181487,0.22596462,0.02925235,0.19023555,0.19785298,0.14171985,0.0234919,0.19023555,0.19785298,0.14171985,0.0234919,0.19280901,0.20770719,0.1863,0.0403
+[H]C(=Nc1nnon1)N([H])[H],0.19211112,0.20831571,0.11050907,0.01568411,0.18200524,0.19018474,0.07411958,0.007696,0.18200524,0.19018474,0.07411958,0.007696,0.18927373,0.19906742,0.1235,0.0071
+[H]N([H])c1nnoc1C([H])([H])N([H])[H],0.17945274,0.22187182,0.09634761,0.00675024,0.17500777,0.20639556,0.09178247,0.00767232,0.17500777,0.20639556,0.09178247,0.00767232,0.17846575,0.20959978,0.1074,0.007
+[H]N([H])c1onnc1C([H])([H])N([H])[H],0.19318226,0.21559809,0.158279,0.0149516,0.19931314,0.21991373,0.13852823,0.01315217,0.19931314,0.21991373,0.13852823,0.01315217,0.19406584,0.21479246,0.1427,0.0207
+[H]N([H])c1noc(C([H])([H])N([H])[H])n1,0.22215311,0.23542443,0.05303678,0.00395951,0.21233141,0.2186886,0.00025064,0.03926955,0.21233141,0.2186886,0.00025064,0.03926955,0.22847791,0.23350889,0.0563,0.0019
+[H]Oc1noc(C([H])([H])N([H])[H])n1,0.23274041,0.2431151,0.07839266,0.00723126,0.20271049,0.2361362,0.01390067,0.01001009,0.20271049,0.2361362,0.01390067,0.01001009,0.22831988,0.2439457,0.0279,0.0786
+[H]c1nc2c([H])onc2o1,0.21332218,0.22379569,0.14890393,0.13034895,0.20437369,0.20945994,0.15480164,0.00029974,0.20437369,0.20945994,0.15480164,0.00029974,0.20509431,0.21876873,0.1915,0.0005
+[H]c1onc2onnc12,0.15714271,0.20177837,0.05217072,0.1740856,0.16958414,0.18942072,0.03106674,0.00649431,0.16958414,0.18942072,0.03106674,0.00649431,0.18103453,0.19334923,0.0371,0.0061
+[H]c1oc([H])c2onnc12,0.14614735,0.2097207,0.06051456,0.16975818,0.15193071,0.19144016,0.04781331,0.00766104,0.15193071,0.19144016,0.04781331,0.00766104,0.15968684,0.19428633,0.0591,0.0069
+[H]c1onc2nnoc12,0.15074049,0.22068336,0.08031996,0.13761268,0.1601324,0.18453053,0.05192049,0.00777316,0.1601324,0.18453053,0.05192049,0.00777316,0.16415189,0.18760163,0.0614,0.0065
+[H]c1oc2c([H])noc2c1[H],0.20795591,0.22792264,0.22821206,0.15301186,0.20488558,0.22876791,0.26845061,0.06821655,0.20488558,0.22876791,0.26845061,0.06821655,0.19944226,0.23247991,0.268,0.0945
+[H]c1oc2nnoc2c1[H],0.18842927,0.21562913,0.17021902,0.10286057,0.18916398,0.20653719,0.19566764,0.00821508,0.18916398,0.20653719,0.19566764,0.00821508,0.18329829,0.21043031,0.1991,0.0076
+[H]c1oc2onc([H])c2c1[H],0.21282158,0.23625526,0.16650354,0.05224038,0.2108159,0.23383691,0.1326753,0.06102655,0.2108159,0.23383691,0.1326753,0.06102655,0.21197011,0.22756285,0.1644,0.0704
+[H]c1nc2oc([H])c([H])n2n1,0.23247508,0.24160715,0.15616998,0.11301998,0.2277403,0.23281678,0.04846163,0.19860599,0.2277403,0.23281678,0.04846163,0.19860599,0.22966491,0.23905069,0.2278,0.0259
+[H]c1oc2nnnn2c1[H],0.22470623,0.25506812,0.15035797,0.09101747,0.20754869,0.22367497,0.0060708,0.11182352,0.20754869,0.22367497,0.0060708,0.11182352,0.22033793,0.2274379,0.0086,0.1777
+[H]c1nc2onc([H])c2o1,0.2071224,0.23864653,0.21898925,0.00186288,0.20527421,0.22569272,0.23297668,0.00046178,0.20527421,0.22569272,0.23297668,0.00046178,0.20076524,0.23358239,0.239,0.002
+[H]c1nc2onnc2o1,0.18600692,0.21491595,0.15605624,0.00015809,0.18669825,0.20185442,0.15775107,0.00247096,0.18669825,0.20185442,0.15775107,0.00247096,0.18173644,0.20802323,0.1666,0.0043
+[H]c1nc2c([H])noc2o1,0.21513367,0.23361426,0.21076507,0.02543874,0.21565935,0.23170837,0.20048458,0.01605537,0.21565935,0.23170837,0.20048458,0.01605537,0.2136863,0.2274232,0.2178,0.024
+[H]c1nc2nonc2o1,0.20949371,0.2253824,0.14398216,0.12043741,0.19694356,0.20914816,4.341e-05,0.00059379,0.19694356,0.20914816,4.341e-05,0.00059379,0.2056235,0.21468588,0.0,0.1366
+[H]c1nn2c([H])c([H])nc2o1,0.20728399,0.22985585,0.04750831,0.14232954,0.19317752,0.22677607,0.03620103,0.12055136,0.19317752,0.22677607,0.03620103,0.12055136,0.20765574,0.22960979,0.0472,0.1189
+[H]c1nn2c([H])nnc2o1,0.21628594,0.24392792,0.04068086,0.15703503,0.19841979,0.2051491,0.00117534,0.0236884,0.19841979,0.2051491,0.00117534,0.0236884,0.21851516,0.22389894,0.0391,0.0037
+[H]c1nc2oc([H])nn2n1,0.23135347,0.23600102,0.10030601,0.12206663,0.22036605,0.23209822,0.05320907,0.13559866,0.22036605,0.23209822,0.05320907,0.13559866,0.22967961,0.23805478,0.155,0.0568
+[H]c1noc2c([H])noc12,0.19954264,0.23582172,0.12939707,0.21326368,0.20344499,0.20368886,0.00945594,0.15668121,0.20344499,0.20368886,0.00945594,0.15668121,0.19850516,0.21383697,0.1678,0.0095
+[H]c1noc2nnoc12,0.18287025,0.20484258,0.11741368,0.01109257,0.18697387,0.18826713,0.12292608,0.01082882,0.18697387,0.18826713,0.12292608,0.01082882,0.18204881,0.19580408,0.1343,0.0103
+[H]c1nc2onc([H])n2c1[H],0.1979577,0.23493917,0.03986396,0.13667361,0.18922712,0.22836142,0.03364738,0.00014062,0.18922712,0.22836142,0.03364738,0.00014062,0.19989796,0.23418875,0.0392,0.107
+[H]c1nnc2onc([H])n12,0.19999113,0.20747669,0.05770916,0.00419779,0.18852374,0.1951579,0.00321982,0.0375466,0.18852374,0.1951579,0.00321982,0.0375466,0.20578152,0.21087865,0.0534,0.0056
+[H]c1nc2onc([H])n2n1,0.21918244,0.24031701,0.04462839,0.17853746,0.21452591,0.22447203,0.02876691,0.00113188,0.21452591,0.22447203,0.02876691,0.00113188,0.22409739,0.23877139,0.0348,0.177
+[H]c1noc2nnnn12,0.21189774,0.21251345,0.08557658,0.00772258,0.19096434,0.21220943,0.00729888,0.00290996,0.19096434,0.21220943,0.00729888,0.00290996,0.20663411,0.22016888,0.0101,0.0744
+n1nc2onnc2o1,0.16980609,0.22441787,0.11825775,0.0,0.17245902,0.17921355,0.11070869,0.01186018,0.17245902,0.17921355,0.11070869,0.01186018,0.16793707,0.18745096,0.1204,0.0123
+[H]c1nc2onnn2c1[H],0.17158423,0.21584949,0.03855425,0.13957522,0.16440026,0.20059127,0.02690885,0.00167946,0.16440026,0.20059127,0.02690885,0.00167946,0.17698108,0.22169398,0.0319,0.1278
+[H]c1nnc2onnn12,0.1774013,0.18662708,0.02523346,0.00197989,0.16665641,0.17152282,0.00148351,0.0162633,0.16665641,0.17152282,0.00148351,0.0162633,0.18544445,0.19745413,0.0212,0.0041
+[H]c1nc2onnn2n1,0.19345065,0.22112799,0.0352554,0.15152793,0.18890165,0.20186895,0.02163345,0.00168689,0.18890165,0.20186895,0.02163345,0.00168689,0.20062927,0.2249169,0.0322,0.0058
+[H]c1nnc([H])c([H])c(=O)c1[H],0.0868734,0.11613725,0.00655202,3.462e-05,0.07354749,0.11812955,0.00432099,0.00011514,0.07354749,0.11812955,0.00432099,0.00011514,0.08374436,0.14048532,0.0048,0.0
+[H]c1nnc([H])nc(=O)n1,0.07334616,0.133502,0.00249242,0.00390619,0.06341922,0.12831217,0.00233763,0.00272541,0.06341922,0.12831217,0.00233763,0.00272541,0.07321936,0.14069847,0.0032,0.0031
+[H]C#Cc1noc(=O)n1[H],0.21314986,0.22157119,0.14335374,0.0031081,0.19974848,0.20143806,0.12764136,0.00174076,0.19974848,0.20143806,0.12764136,0.00174076,0.20512738,0.21045236,0.1573,0.0007
+[H]C#Cc1nn([H])c(=O)n1[H],0.19905791,0.22270529,0.23560026,0.00179908,0.18817564,0.20446954,0.21423939,0.00073078,0.18817564,0.20446954,0.21423939,0.00073078,0.19302216,0.21095215,0.2451,0.0
+[H]n1nc2n(c1=O)C([H])([H])C2([H])[H],0.23260783,0.23957438,0.08876873,0.00049368,0.23121168,0.24085391,0.08495058,0.0042659,0.23121168,0.24085391,0.08495058,0.0042659,0.23501561,0.24386117,0.1022,0.0003
+[H]c1nn([H])c(=O)n([H])c1=O,0.16657602,0.19087968,0.00039601,0.15827485,0.1583301,0.18686978,0.00023756,0.00174607,0.1583301,0.18686978,0.00023756,0.00174607,0.16717268,0.19357707,0.0006,0.1531
+[H]n1nnn([H])c(=O)c1=O,0.19914015,0.20694388,0.16980942,0.13009736,0.16060598,0.17860569,0.00088896,4.9e-07,0.16060598,0.17860569,0.00088896,4.9e-07,0.16433196,0.1867858,0.0003,0.0
+[H]C#Cc1noc(=O)o1,0.22321187,0.23250905,0.22722192,0.00246108,0.20415603,0.20764637,0.00056337,0.19335632,0.20415603,0.20764637,0.00056337,0.19335632,0.20643199,0.20868839,0.0002,0.1908
+N#Cc1noc(=O)o1,0.22631949,0.23392159,0.16225322,0.00371382,0.21152769,0.21307823,0.0023378,0.14033223,0.21152769,0.21307823,0.0023378,0.14033223,0.219478,0.22848893,0.1759,0.0034
+[H]C1([H])c2noc(=O)n2C1([H])[H],0.23772115,0.23837042,7.985e-05,0.09420491,0.23283655,0.24056367,0.00416952,0.07190047,0.23283655,0.24056367,0.00416952,0.07190047,0.23988122,0.24163049,0.0009,0.0028
+O=c1onnoc1=O,0.1655038,0.22148032,0.00014712,0.01071545,0.15535284,0.17110729,0.00056607,0.0,0.15535284,0.17110729,0.00056607,0.0,0.15999921,0.1782967,0.0002,0.0
+[H]C(=O)c1nnnnc1[H],0.10148108,0.12139041,0.00237167,4.632e-05,0.09177726,0.10852684,0.00212227,4.545e-05,0.09177726,0.10852684,0.00212227,4.545e-05,0.1051141,0.12121397,0.0027,0.0001
+[H]C(=O)c1nnc([H])c([H])n1,0.11588057,0.12013273,0.00436157,0.00071997,0.10870848,0.10944134,0.00117608,0.00369382,0.10870848,0.10944134,0.00117608,0.00369382,0.11866357,0.12239363,0.005,0.0
+[H]C(=O)c1nnnc([H])n1,0.10943016,0.12277502,0.00232672,0.00351955,0.09633373,0.11216235,0.00221044,0.00302486,0.09633373,0.11216235,0.00221044,0.00302486,0.1103178,0.12305144,0.0026,0.0029
+[H]C(=O)c1noc(=O)n1[H],0.14311013,0.18574366,0.00019495,0.09159439,0.133778,0.16957815,9.285e-05,0.07055972,0.133778,0.16957815,9.285e-05,0.07055972,0.13634,0.18030322,0.0002,0.0812
+[H]C(=O)c1noc(=O)o1,0.14110088,0.20496043,0.00015891,0.14045463,0.13005479,0.18959379,7.646e-05,0.11007067,0.13005479,0.18959379,7.646e-05,0.11007067,0.13376387,0.19928057,0.0002,0.1305
+[H]C(=O)C([H])([H])c1c([H])c([H])nn1[H],0.16242532,0.23985743,0.00229906,0.13127209,0.15522445,0.19861743,0.00508062,0.04009394,0.15522445,0.19861743,0.00508062,0.04009394,0.15659623,0.21954047,0.0023,0.0716
+[H]C(=O)C([H])([H])c1onc([H])c1[H],0.16232214,0.23463559,0.00208358,0.20187083,0.15569894,0.21580491,0.00402337,0.07755069,0.15569894,0.21580491,0.00402337,0.07755069,0.15653008,0.22523294,0.002,0.2016
+[H]C(=O)C([H])([H])c1c([H])nnn1[H],0.16216342,0.21746332,0.00173752,0.00817624,0.15520232,0.19943014,0.00344829,0.00260525,0.15520232,0.19943014,0.00344829,0.00260525,0.15630591,0.21177166,0.0017,0.0086
+[H]C(=O)C([H])([H])c1onnc1[H],0.16224462,0.21694828,0.00159393,0.02628742,0.15596486,0.20283366,0.00319158,0.00847445,0.15596486,0.20283366,0.00319158,0.00847445,0.15648598,0.20689135,0.0015,0.0078
+[H]C(=O)C([H])([H])c1c([H])nn([H])c1[H],0.16363847,0.23246928,0.00139557,0.03341893,0.15728966,0.21181726,0.00251153,0.03845048,0.15728966,0.21181726,0.00251153,0.03845048,0.15794493,0.22785317,0.0014,0.0423
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+[H]C(=O)C([H])([H])c1c([H])noc1[H],0.16223715,0.23244907,0.00122896,0.06910767,0.15588142,0.21849829,0.00173744,0.03623466,0.15588142,0.21849829,0.00173744,0.03623466,0.15651905,0.22544976,0.0011,0.0725
+[H]C(=O)C([H])([H])c1nnoc1[H],0.16258746,0.21580909,0.00084085,0.06625532,0.15646708,0.19564329,0.00125109,0.01639464,0.15646708,0.19564329,0.00125109,0.01639464,0.15679835,0.20819963,0.0007,0.0089
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+[H]C(=O)C([H])([H])c1nc([H])n([H])n1,0.16225099,0.2393257,0.00042194,0.00508654,0.1567608,0.22722246,0.00062048,0.00914374,0.1567608,0.22722246,0.00062048,0.00914374,0.15697842,0.23941818,0.0003,0.0051
+[H]C(=O)C([H])([H])c1nn([H])nc1[H],0.16270802,0.23046602,0.00161109,0.08981404,0.15647909,0.22559796,0.00223511,0.06882889,0.15647909,0.22559796,0.00223511,0.06882889,0.15707397,0.23420345,0.0014,0.1143
+[H]C(=O)C([H])([H])c1noc([H])c1[H],0.16217311,0.23729036,0.00123497,0.09898426,0.15589153,0.22294511,0.00154432,0.04093838,0.15589153,0.22294511,0.00154432,0.04093838,0.15669912,0.23291722,0.0009,0.0994
+[H]C(=O)C([H])([H])c1noc([H])n1,0.16195457,0.23066417,0.00027551,0.00474694,0.15664374,0.20840176,0.00041589,0.01129243,0.15664374,0.20840176,0.00041589,0.01129243,0.1566881,0.22881232,0.0002,0.0044
+[H]C(=O)C([H])([H])c1nonc1[H],0.16164268,0.22324124,0.00161285,0.00094751,0.15483522,0.20512742,0.00238969,0.02035653,0.15483522,0.20512742,0.00238969,0.02035653,0.15597884,0.21692759,0.0012,0.0003
+[H]C(=O)C([H])([H])c1nnon1,0.16239491,0.21389035,0.00030849,0.00561555,0.15703278,0.17762795,0.00051837,0.00631748,0.15703278,0.17762795,0.00051837,0.00631748,0.15689389,0.20300327,0.0002,0.0054
+[H]C(=O)C([H])([H])n1nc([H])c([H])c1[H],0.16009386,0.2320688,0.00033106,0.07809011,0.15366889,0.19971924,0.00045692,0.00448626,0.15366889,0.19971924,0.00045692,0.00448626,0.15453091,0.22761062,0.0003,0.0064
+[H]C(=O)C([H])([H])n1nnc([H])c1[H],0.16111553,0.22018017,0.00023207,0.00539844,0.15522424,0.20307764,0.00014578,0.00523851,0.15522424,0.20307764,0.00014578,0.00523851,0.15551212,0.21335923,0.0002,0.0066
+[H]C(=O)C([H])([H])n1c([H])nnc1[H],0.15941242,0.22114262,0.00015061,1.819e-05,0.15453432,0.18562748,5.88e-05,0.00205089,0.15453432,0.18562748,5.88e-05,0.00205089,0.15417812,0.22533951,0.0001,0.0
+[H]C(=O)C([H])([H])n1nnnc1[H],0.16109617,0.22095858,0.00019483,0.00017178,0.15592912,0.20844443,0.0001641,0.00265415,0.15592912,0.20844443,0.0001641,0.00265415,0.15550845,0.22162416,0.0002,0.0031
+[H]C(=O)C([H])([H])n1nc([H])c([H])n1,0.16212977,0.23034199,8.506e-05,0.15678947,0.15662706,0.22184902,3.597e-05,0.00100374,0.15662706,0.22184902,3.597e-05,0.00100374,0.15666605,0.23344274,0.0001,0.1872
+[H]C(=O)C([H])([H])n1nnc([H])n1,0.16314318,0.22110022,0.00011074,0.00547534,0.15798841,0.20989437,4.82e-05,0.00665431,0.15798841,0.20989437,4.82e-05,0.00665431,0.15761786,0.21827997,0.0001,0.0067
+[H]C(=O)C([H])([H])n1nnnn1,0.16272723,0.22456124,9.337e-05,0.00010284,0.15816892,0.2141472,4.615e-05,0.03918015,0.15816892,0.2141472,4.615e-05,0.03918015,0.15718421,0.22757387,0.0001,0.0033
+[H]C(=O)n1c([H])nn([H])c1=O,0.18670227,0.19948446,0.00065347,0.15221424,0.17899332,0.1881143,0.00070875,0.10113798,0.17899332,0.1881143,0.00070875,0.10113798,0.18180259,0.19687716,0.0008,0.1316
+[H]C(=O)n1c([H])noc1=O,0.1893193,0.21966501,0.00073669,0.20437174,0.18147117,0.21027751,0.00078794,0.14177254,0.18147117,0.21027751,0.00078794,0.14177254,0.18379073,0.21820279,0.0008,0.1869
+[H]C(=O)n1nc([H])n([H])c1=O,0.18627997,0.21140853,0.00058546,0.24194444,0.17783239,0.20685276,0.00055467,0.17395475,0.17783239,0.20685276,0.00055467,0.17395475,0.1809941,0.20898239,0.0007,0.2065
+[H]C(=O)n1nnn([H])c1=O,0.18191689,0.20150862,0.00056371,0.00706537,0.17151098,0.18740979,0.00056357,0.00616534,0.17151098,0.18740979,0.00056357,0.00616534,0.17614687,0.19777384,0.001,0.0069
+[H]C(=O)n1nnoc1=O,0.18533278,0.21209659,0.00076857,0.00822522,0.17377158,0.19602433,0.00068181,0.00707144,0.17377158,0.19602433,0.00068181,0.00707144,0.17870094,0.20809305,0.001,0.0082
+[H]C(=O)N([H])c1onc([H])c1[H],0.21144,0.23814787,0.39733936,9.116e-05,0.18926725,0.20611802,0.00078784,0.34642265,0.18926725,0.20611802,0.00078784,0.34642265,0.19246724,0.2057558,0.001,0.3341
+[H]C(=O)N([H])c1onnc1[H],0.19815268,0.20056004,0.00126166,0.27899553,0.18595729,0.19906141,0.00112792,0.26656015,0.18595729,0.19906141,0.00112792,0.26656015,0.19058568,0.19800537,0.0013,0.2595
+[H]C(=O)N([H])c1c([H])nn([H])c1[H],0.21045756,0.21893315,0.00121952,0.15081278,0.20411323,0.21875212,0.00124368,0.32066178,0.20411323,0.21875212,0.00124368,0.32066178,0.20477827,0.21821749,0.0013,0.2929
+[H]C(=O)N([H])c1nnn([H])c1[H],0.20978993,0.21633766,0.00115781,0.0493542,0.20300547,0.21696448,0.00122993,0.04479448,0.20300547,0.21696448,0.00122993,0.04479448,0.20407268,0.21853721,0.0012,0.0444
+[H]C(=O)N([H])c1c([H])noc1[H],0.20988933,0.21194307,0.00117597,0.04361569,0.2018197,0.209597,0.00110247,0.05204762,0.2018197,0.209597,0.00110247,0.05204762,0.20350306,0.20909264,0.0012,0.0478
+[H]C(=O)N([H])c1nnoc1[H],0.19828321,0.20895892,0.05424538,0.00121296,0.1957959,0.19977174,0.0368926,0.00142434,0.1957959,0.19977174,0.0368926,0.00142434,0.19791349,0.20262843,0.0441,0.0013
+[H]C(=O)N([H])c1nc([H])no1,0.19815875,0.2250588,0.00085048,0.38209272,0.18760463,0.22019918,0.00069657,0.31815483,0.18760463,0.22019918,0.00069657,0.31815483,0.1908319,0.22160578,0.0009,0.3088
+[H]C(=O)N([H])c1nn([H])c([H])c1[H],0.20856915,0.22187116,0.00109077,0.23394527,0.20233556,0.22149757,0.0011307,0.2581936,0.20233556,0.22149757,0.0011307,0.2581936,0.20305472,0.22255391,0.0012,0.2996
+[H]C(=O)N([H])c1nn([H])nc1[H],0.2084112,0.21559635,0.00105201,0.17482931,0.20160712,0.21778884,0.00107034,0.21561341,0.20160712,0.21778884,0.00107034,0.21561341,0.20269458,0.21835714,0.0012,0.2581
+[H]C(=O)N([H])c1nnn([H])n1,0.20091897,0.2190597,0.00120859,0.00629957,0.1916943,0.20419536,0.00142906,0.00455111,0.1916943,0.20419536,0.00142906,0.00455111,0.19420548,0.21443599,0.001,0.0072
+[H]C(=O)N([H])c1nonc1[H],0.20638304,0.2283487,0.00092216,5.575e-05,0.19706951,0.21252452,0.00085092,0.12360487,0.19706951,0.21252452,0.00085092,0.12360487,0.20036835,0.21552009,0.001,0.1773
+[H]C(=O)N([H])c1nnon1,0.19826681,0.20120894,0.00041424,0.03351173,0.17943311,0.19618632,6.923e-05,0.03130565,0.17943311,0.19618632,6.923e-05,0.03130565,0.18944645,0.20491056,0.0005,0.041
+[H]C(=O)Oc1c([H])c([H])nn1[H],0.21709902,0.24336127,0.00382918,0.19738071,0.20696233,0.21511597,0.03005947,0.04349325,0.20696233,0.21511597,0.03005947,0.04349325,0.20859652,0.22776129,0.0045,0.1061
+[H]C(=O)Oc1onc([H])c1[H],0.21475278,0.23080549,0.01095019,0.25832728,0.20502263,0.21840517,0.02573048,0.1548803,0.20502263,0.21840517,0.02573048,0.1548803,0.20580725,0.22300226,0.0096,0.2254
+[H]C(=O)Oc1c([H])nn([H])c1[H],0.217085,0.2318662,0.00489531,0.08011427,0.20918435,0.22914478,0.00716964,0.05811942,0.20918435,0.22914478,0.00716964,0.05811942,0.20879497,0.23334719,0.0042,0.1034
+[H]C(=O)Oc1nnn([H])c1[H],0.21538146,0.22425284,0.00128697,0.05049957,0.20727316,0.21290021,0.00144915,0.00907626,0.20727316,0.21290021,0.00144915,0.00907626,0.20701997,0.21846371,0.001,0.0089
+[H]C(=O)Oc1nnoc1[H],0.20665074,0.21633786,0.07558957,0.00301942,0.20523824,0.20842933,0.00776361,0.00954889,0.20523824,0.20842933,0.00776361,0.00954889,0.20742422,0.20765941,0.0768,0.0023
+[H]C(=O)Oc1nn([H])nc1[H],0.2156084,0.22524236,0.00272724,0.09790718,0.20786081,0.23112627,0.00212762,0.11981477,0.20786081,0.23112627,0.00212762,0.11981477,0.20734704,0.23100626,0.0014,0.1286
+[H]C(=O)Oc1nnon1,0.21414848,0.21467538,0.02978814,0.00339434,0.19882433,0.20310655,0.00545492,0.00319216,0.19882433,0.20310655,0.00545492,0.00319216,0.20334504,0.20594689,0.0052,0.0024
+[H]C#Cc1c([H])nn([H])c1O[H],0.22246408,0.22522816,7.219e-05,0.18259619,0.20394198,0.21585971,2.3e-06,0.17603641,0.20394198,0.21585971,2.3e-06,0.17603641,0.2026615,0.21321224,0.0,0.1815
+[H]C#Cc1c(O[H])c([H])nn1[H],0.19753117,0.20940889,0.17697214,1.109e-05,0.18892029,0.19073706,6.41e-06,0.22264775,0.18892029,0.19073706,6.41e-06,0.22264775,0.19151911,0.1917837,0.2665,0.0003
+[H]C#Cc1c(O[H])nnn1[H],0.19870154,0.21284033,0.21081455,0.00516479,0.19046659,0.19390769,0.24515791,0.00406455,0.19046659,0.19390769,0.24515791,0.00406455,0.19130596,0.20191182,0.282,0.002
+[H]Oc1c([H])nn2c1C([H])([H])C2([H])[H],0.21646843,0.21707177,0.0012284,0.09380864,0.22398297,0.22981146,0.10776108,0.00053126,0.22398297,0.22981146,0.10776108,0.00053126,0.21344376,0.22227462,0.0009,0.1174
+[H]Oc1nnn2c1C([H])([H])C2([H])[H],0.21499263,0.23486701,0.07234357,0.00962063,0.21982903,0.22177326,0.08378739,0.00996922,0.21982903,0.22177326,0.08378739,0.00996922,0.21870259,0.22636114,0.1009,0.0096
+[H]N=c1c([H])nn([H])c(O[H])c1[H],0.16089379,0.20274657,0.07009126,0.28738669,0.15741268,0.16595357,0.04546225,0.00318436,0.15741268,0.16595357,0.04546225,0.00318436,0.16202043,0.17929628,0.0596,0.0051
+[H]N=c1nnn([H])c(O[H])c1[H],0.14792915,0.1509584,0.04452087,0.00782606,0.13796966,0.14291915,0.00631606,0.02569238,0.13796966,0.14291915,0.00631606,0.02569238,0.14345099,0.1500181,0.0064,0.0338
+[H]Oc1c([H])c([H])noc1=O,0.17225586,0.18530737,0.00119206,0.19109034,0.16690717,0.18168939,0.00092903,0.16498329,0.16690717,0.18168939,0.00092903,0.16498329,0.17773811,0.18063396,0.0012,0.1795
+[H]Oc1c([H])nnc([H])c1O[H],0.16263971,0.19332972,0.00471857,0.01026365,0.14982172,0.15929653,0.00474634,1.99e-06,0.14982172,0.15929653,0.00474634,1.99e-06,0.15951045,0.17352664,0.0049,0.0
+[H]N=c1onnc([H])c1O[H],0.15517683,0.16108133,0.001199,0.05978655,0.14196492,0.15341225,0.00105545,0.05907622,0.14196492,0.15341225,0.00105545,0.05907622,0.15286617,0.16093632,0.0018,0.096
+[H]N=c1nc(O[H])onc1[H],0.18706849,0.19793033,1.873e-05,0.09291052,0.17226633,0.18680237,0.00022264,0.05644991,0.17226633,0.18680237,0.00022264,0.05644991,0.18387892,0.19591065,0.0,0.0935
+[H]N=c1nc(O[H])nnn1[H],0.14085225,0.14524803,0.00606619,0.01937949,0.130625,0.13932494,0.00538829,0.00920391,0.130625,0.13932494,0.00538829,0.00920391,0.13863683,0.15066488,0.0054,0.0154
+[H]N=c1nc(O[H])nno1,0.13174394,0.14879598,0.00514758,0.00371239,0.11876936,0.13604354,0.00405761,0.00682905,0.11876936,0.13604354,0.00405761,0.00682905,0.13006689,0.1525685,0.0049,0.0109
+[H]Oc1nc(C#N)nn1[H],0.24062989,0.24073666,0.1089093,0.00281039,0.22516177,0.22981088,0.00136977,0.13672515,0.22516177,0.22981088,0.00136977,0.13672515,0.22955466,0.23369998,0.1626,0.0017
+[H]Oc1nc(=O)c([H])no1,0.14679172,0.19855803,0.00052402,0.00220495,0.1371083,0.1861381,0.00026208,0.00244733,0.1371083,0.1861381,0.00026208,0.00244733,0.1472913,0.20004495,0.0004,0.003
+[H]Oc1nnn([H])c(=O)n1,0.13070411,0.17342893,0.00461468,0.03342163,0.12238002,0.17306009,0.00427483,0.00121553,0.12238002,0.17306009,0.00427483,0.00121553,0.13216895,0.1822693,0.0048,0.0313
+[H]Oc1nc([H])nn1C([H])=O,0.18401598,0.22219146,0.00137177,0.16658317,0.17602777,0.20349929,0.00119629,0.07569947,0.17602777,0.20349929,0.00119629,0.07569947,0.17918971,0.21106975,0.0012,0.1118
+[H]N=c1c(O[H])nc([H])nn1[H],0.16237558,0.17115343,0.09497237,0.00072655,0.15809904,0.16372032,0.06626692,0.00020053,0.15809904,0.16372032,0.06626692,0.00020053,0.16002126,0.17384636,0.0891,0.0006
+[H]N=c1onc([H])nc1O[H],0.1633591,0.17295514,0.00093854,0.11289079,0.15432514,0.16801628,0.00026172,0.08199881,0.15432514,0.16801628,0.00026172,0.08199881,0.16511839,0.17152013,0.0006,0.1084
+[H]Oc1nc([H])noc1=O,0.14398654,0.18416373,0.0013777,0.14859388,0.13748346,0.18273237,0.00068161,0.12297733,0.13748346,0.18273237,0.00068161,0.12297733,0.14700098,0.1838826,0.0011,0.1381
+[H]Oc1nn(C([H])=O)c([H])c1[H],0.19952225,0.23275564,0.34245919,0.04550225,0.18047458,0.19713729,0.00070839,0.20272352,0.18047458,0.19713729,0.00070839,0.20272352,0.1850549,0.20383013,0.0008,0.2907
+[H]Oc1nn(C([H])=O)nc1[H],0.18407267,0.1914052,0.0007284,0.29137441,0.17284995,0.19448358,0.00064916,0.25027301,0.17284995,0.19448358,0.00064916,0.25027301,0.17827465,0.19605765,0.0008,0.283
+[H]Oc1nnn(C([H])=O)n1,0.17391714,0.1900938,0.00289024,0.15739313,0.16153377,0.18816302,0.00304274,0.13492011,0.16153377,0.18816302,0.00304274,0.13492011,0.16765777,0.19349622,0.0027,0.1582
+[H]Oc1nn2c(c1[H])C([H])([H])C2([H])[H],0.21960943,0.23951842,0.07107611,0.00480195,0.22493375,0.25237341,0.07289904,0.0120405,0.22493375,0.25237341,0.07289904,0.0120405,0.2249022,0.24052801,0.0834,0.0023
+[H]C#Cc1c([H])c(O[H])nn1[H],0.1992249,0.22452196,0.08558606,0.36770638,0.19414412,0.20979139,0.09843141,0.26925535,0.19414412,0.20979139,0.09843141,0.26925535,0.19956354,0.2099783,0.1944,0.1788
+[H]Oc1nn([H])c(C#N)c1[H],0.19785584,0.23714709,0.07780055,0.343222,0.19319255,0.22399869,0.07435299,0.27975375,0.19319255,0.22399869,0.07435299,0.27975375,0.2003463,0.22097737,0.0897,0.2845
+[H]N=c1c([H])c([H])c(O[H])nn1[H],0.13975162,0.17863931,0.03897604,2.3e-05,0.13416054,0.16648823,0.03318089,5.46e-05,0.13416054,0.16648823,0.03318089,5.46e-05,0.14097409,0.18620148,0.0426,0.0
+[H]N=c1c([H])nc(O[H])nn1[H],0.12208336,0.14072894,0.0467038,0.00470719,0.1204031,0.13236845,0.03816912,0.00324585,0.1204031,0.13236845,0.03816912,0.00324585,0.1265757,0.14351714,0.0466,0.0044
+[H]Oc1nn([H])c(=O)c([H])c1[H],0.15174773,0.15249844,0.05705491,0.00032511,0.14928672,0.15146802,6.827e-05,0.0535335,0.14928672,0.15146802,6.827e-05,0.0535335,0.15632061,0.16543444,0.059,0.0004
+[H]Oc1nc([H])c(=O)n([H])n1,0.12470606,0.14188938,0.00167677,0.06660434,0.12007775,0.14382398,0.00109612,0.05865868,0.12007775,0.14382398,0.00109612,0.05865868,0.13059975,0.14793441,0.0018,0.0661
+[H]Oc1nn([H])c(C([H])=O)c1[H],0.16970038,0.20886326,0.05835348,0.37468559,0.14216393,0.16118049,0.00031695,0.04297994,0.14216393,0.16118049,0.00031695,0.04297994,0.14612267,0.17175532,0.0004,0.0509
+[H]C#Cc1c(O[H])nn([H])c1[H],0.2104155,0.23572531,0.16615939,0.1088444,0.20538143,0.21817196,0.19466428,2.7e-06,0.20538143,0.21817196,0.19466428,2.7e-06,0.20686563,0.21564872,0.2266,0.0
+[H]Oc1nn([H])c([H])c1C([H])=O,0.19757938,0.2174017,0.14767685,0.16618068,0.14445644,0.19127126,0.00013653,0.07903394,0.14445644,0.19127126,0.00013653,0.07903394,0.14869512,0.20084241,0.0002,0.171
+[H]C#Cc1nn([H])nc1O[H],0.20156447,0.24082845,0.19707411,6.6e-07,0.19888085,0.21282502,0.21658545,0.00014333,0.19888085,0.21282502,0.21658545,0.00014333,0.20023605,0.21610808,0.245,0.0001
+[H]Oc1nn([H])nc1C#N,0.20625169,0.25851933,0.14699504,0.09465988,0.20765687,0.22939322,0.15989678,0.00127152,0.20765687,0.22939322,0.15989678,0.00127152,0.20991215,0.23354564,0.1941,0.0014
+[H]Oc1nn([H])nc1C([H])=O,0.14553605,0.1947954,0.00016031,0.18280601,0.13681418,0.19410206,9.547e-05,0.15668525,0.13681418,0.19410206,9.547e-05,0.15668525,0.14115416,0.19781427,0.0002,0.2054
+[H]C#Cc1onc(O[H])c1[H],0.20816271,0.22205068,0.12611815,0.26996837,0.19801502,0.2033135,0.22633444,0.00032421,0.19801502,0.2033135,0.22633444,0.00032421,0.19746883,0.20680315,0.2713,0.0001
+[H]Oc1noc(C#N)c1[H],0.20736792,0.23394139,0.07380994,0.2799801,0.20158968,0.21791509,0.08084382,0.00305966,0.20158968,0.21791509,0.08084382,0.00305966,0.20860755,0.21939347,0.1581,0.1748
+[H]N=c1onc(O[H])c([H])c1[H],0.15458698,0.17496506,0.04762818,0.00012342,0.14815298,0.16212468,0.04570351,1.817e-05,0.14815298,0.16212468,0.04570351,1.817e-05,0.15621036,0.1799394,0.0629,0.0
+[H]Oc1noc(C#N)n1,0.19876767,0.21061651,0.13114262,0.00658034,0.19348381,0.19698252,0.11464412,0.00564305,0.19348381,0.19698252,0.11464412,0.00564305,0.20195959,0.20877292,0.1494,0.0051
+[H]Oc1noc(=O)c([H])c1[H],0.15093206,0.16390398,0.00072777,0.05592951,0.14373056,0.16080302,0.00028968,0.05040261,0.14373056,0.16080302,0.00028968,0.05040261,0.15857334,0.16797014,0.0007,0.0605
+[H]Oc1noc(C([H])=O)c1[H],0.19034639,0.216775,0.06178214,0.33006538,0.13187347,0.1814146,0.00018339,0.04912371,0.13187347,0.1814146,0.00018339,0.04912371,0.13737633,0.19383064,0.0003,0.0761
+[H]Oc1noc(C([H])=O)n1,0.14102673,0.18387692,0.00024524,0.12572667,0.12810338,0.17598399,0.0001061,0.09846781,0.12810338,0.17598399,0.0001061,0.09846781,0.13329348,0.18837337,0.0002,0.1219
+[H]C#Cc1c(O[H])noc1[H],0.21871146,0.23402333,0.14842396,0.06720315,0.20861714,0.21224738,0.1625253,0.00022151,0.20861714,0.21224738,0.1625253,0.00022151,0.20880967,0.21704152,0.1725,0.0001
+[H]Oc1noc([H])c1C#N,0.22174711,0.24144772,0.07090633,0.12942134,0.21747036,0.23174072,0.05483105,0.12668504,0.21747036,0.23174072,0.05483105,0.12668504,0.22605245,0.23066082,0.1504,0.0371
+[H]Oc1noc([H])c1C([H])=O,0.14791703,0.20771791,0.00012896,0.05225958,0.14014633,0.1966332,9.882e-05,0.02116214,0.14014633,0.1966332,9.882e-05,0.02116214,0.14482174,0.21235598,0.0002,0.0401
+[H]Oc1noc([H])c([H])c1=O,0.14455658,0.19401788,0.00013904,0.22361404,0.13723975,0.19675456,5.188e-05,0.14632142,0.13723975,0.19675456,5.188e-05,0.14632142,0.14456817,0.19768197,0.0001,0.203
+[H]OC1([H])c2nc([H])nn2C1([H])[H],0.24483754,0.24593889,0.0191995,0.0145915,0.23749709,0.24945089,0.00456839,0.05244586,0.23749709,0.24945089,0.00456839,0.05244586,0.24710246,0.24842911,0.0498,0.0112
+[H]Oc1nnn([H])c1C([H])([H])O[H],0.21404963,0.23174485,0.11019513,0.01170065,0.21657259,0.21952599,0.10059262,0.05277844,0.21657259,0.21952599,0.10059262,0.05277844,0.21542822,0.22332933,0.1512,0.0141
+[H]Oc1nnoc1C([H])([H])O[H],0.19496845,0.22657334,0.11582259,0.00799405,0.19689781,0.21055855,0.12320565,0.00783198,0.19689781,0.21055855,0.12320565,0.00783198,0.19514259,0.21429634,0.1315,0.0082
+[H]Oc1nn([H])c(C([H])([H])O[H])c1[H],0.22031407,0.24992248,0.05152224,0.12223931,0.2243677,0.2496251,0.05130466,0.18566772,0.2243677,0.2496251,0.05130466,0.18566772,0.22569598,0.24256025,0.0548,0.1803
+[H]Oc1noc(C([H])([H])O[H])c1[H],0.2347917,0.24947001,0.04787161,0.19962474,0.2365565,0.24241916,0.06991951,0.10277169,0.2365565,0.24241916,0.06991951,0.10277169,0.23786001,0.24416987,0.1663,0.0849
+[H]OC([H])([H])c1nnnnc1[H],0.11911129,0.13072929,0.00535581,1.917e-05,0.11310531,0.12552274,0.00573084,3.402e-05,0.11310531,0.12552274,0.00573084,3.402e-05,0.12353653,0.13742043,0.006,0.0
+[H]Oc1nn([H])c([H])c1C([H])([H])O[H],0.22725065,0.24225025,0.08333677,0.00069047,0.23342502,0.25042941,0.10022264,6.171e-05,0.23342502,0.25042941,0.10022264,6.171e-05,0.23282535,0.23997677,0.1083,0.0003
+[H]Oc1noc([H])c1C([H])([H])O[H],0.23672659,0.25754262,0.07442381,0.09325452,0.23957285,0.25159588,0.08692631,0.05774841,0.23957285,0.25159588,0.08692631,0.05774841,0.23974157,0.24861286,0.1104,0.0632
+[H]Oc1noc(C([H])([H])O[H])n1,0.23149853,0.23984825,0.07436154,0.00794114,0.23068845,0.23266563,0.02720825,0.05393242,0.23068845,0.23266563,0.02720825,0.05393242,0.23761746,0.24074483,0.0817,0.0138
+[H]OC([H])([H])c1nnc([H])c([H])n1,0.11927201,0.19136421,0.00491918,0.03694702,0.11307058,0.15007366,0.00484742,9.61e-06,0.11307058,0.15007366,0.00484742,9.61e-06,0.12214006,0.16340588,0.0048,0.0
+[H]OC([H])([H])c1nnnc([H])n1,0.11748053,0.14432084,0.00664458,0.00013398,0.10699754,0.13887159,0.00615589,0.00023394,0.10699754,0.13887159,0.00615589,0.00023394,0.11725607,0.15281472,0.0062,0.0001
+[H]OC([H])([H])c1nn([H])c(=O)n1[H],0.22637907,0.24626757,0.11735059,0.00491306,0.22128554,0.24113932,0.11204992,0.00363727,0.22128554,0.24113932,0.11204992,0.00363727,0.22554531,0.24608451,0.122,0.0072
+[H]Oc1c([H])c(C([H])([H])O[H])nn1[H],0.22781666,0.2408467,0.00100546,0.06075777,0.23430064,0.24409178,0.0015347,0.05285192,0.23430064,0.24409178,0.0015347,0.05285192,0.22105087,0.24209353,0.001,0.0783
+[H]Oc1nn([H])nc1C([H])([H])O[H],0.21417091,0.24988622,0.11502974,0.00019698,0.2211251,0.23527362,0.12255261,0.00428301,0.2211251,0.23527362,0.12255261,0.00428301,0.22044818,0.24235813,0.1401,0.0004
+[H]OC([H])([H])c1noc(=O)n1[H],0.25163644,0.25357635,0.05367072,0.02599764,0.24395436,0.24865115,0.00301682,0.07549311,0.24395436,0.24865115,0.00301682,0.07549311,0.25130659,0.25187988,0.049,0.0317
+[H]OC([H])([H])c1noc(=O)o1,0.27049045,0.2721998,0.00108569,0.00289017,0.2582881,0.25836882,0.01079465,0.10764772,0.2582881,0.25836882,0.01079465,0.10764772,0.26153025,0.26573437,0.0004,0.0008
+[H]Oc1nonc1C([H])([H])O[H],0.21928641,0.23414149,0.09955696,2.357e-05,0.21290376,0.22510237,0.03666756,0.03590982,0.21290376,0.22510237,0.03666756,0.03590982,0.22587238,0.22803691,0.1006,0.0124
+[H]OC([H])([H])C([H])([H])c1c([H])c([H])nn1[H],0.2403772,0.25875334,0.04715815,0.10835253,0.2504285,0.25357187,0.10812444,0.00810286,0.2504285,0.25357187,0.10812444,0.00810286,0.24486443,0.25229882,0.1625,0.0336
+[H]OC([H])([H])C([H])([H])c1onc([H])c1[H],0.23854711,0.24833674,0.15365342,0.00700345,0.2383364,0.23858555,0.19929923,0.00919434,0.2383364,0.23858555,0.19929923,0.00919434,0.23203157,0.2438281,0.1945,0.006
+[H]OC([H])([H])C([H])([H])c1c([H])nnn1[H],0.22186039,0.23942235,0.00814271,0.10176287,0.20944875,0.2466699,0.00920916,0.17047917,0.20944875,0.2466699,0.00920916,0.17047917,0.21475938,0.24063458,0.0089,0.1848
+[H]OC([H])([H])C([H])([H])c1c([H])nn([H])c1[H],0.23560839,0.26789688,0.04503257,0.02259944,0.24589936,0.25273388,0.06256125,0.00705923,0.24589936,0.25273388,0.06256125,0.00705923,0.24042144,0.25505869,0.0773,0.0061
+[H]OC([H])([H])C([H])([H])c1nnn([H])c1[H],0.22277907,0.23423906,0.00781467,0.0523754,0.21057127,0.23714758,0.0089224,0.04849318,0.21057127,0.23714758,0.0089224,0.04849318,0.21505338,0.23720587,0.0085,0.086
+[H]OC([H])([H])C([H])([H])c1c([H])noc1[H],0.23422658,0.24814668,0.06766964,0.00673726,0.2375805,0.23774138,0.0777384,0.00770113,0.2375805,0.23774138,0.0777384,0.00770113,0.23106873,0.24189876,0.0867,0.0057
+[H]OC([H])([H])C([H])([H])c1nnoc1[H],0.21724963,0.21953711,0.068205,0.01080749,0.20484255,0.21287621,0.00802529,0.03764452,0.20484255,0.21287621,0.00802529,0.03764452,0.20773291,0.21588391,0.0071,0.0761
+[H]OC([H])([H])C([H])([H])c1nc([H])nn1[H],0.24119831,0.25726524,0.0055125,0.06378008,0.23355624,0.25721432,0.00587992,0.18017306,0.23355624,0.25721432,0.00587992,0.18017306,0.2423765,0.25870055,0.0055,0.1875
+[H]OC([H])([H])C([H])([H])c1nc([H])n([H])n1,0.238227,0.2520654,0.00531631,0.03455592,0.23099902,0.25539134,0.00557278,0.00409238,0.23099902,0.25539134,0.00557278,0.00409238,0.23841125,0.25695496,0.005,0.0749
+[H]OC([H])([H])C([H])([H])c1nn([H])nc1[H],0.2326926,0.24460484,0.07785665,7.718e-05,0.23514239,0.24430582,0.00084119,0.09758145,0.23514239,0.24430582,0.00084119,0.09758145,0.23807683,0.23980405,0.0199,0.0939
+[H]OC([H])([H])C([H])([H])c1nnn([H])n1,0.22262945,0.24059015,0.0081224,0.04252927,0.21168082,0.22863438,0.00949496,0.01590705,0.21168082,0.22863438,0.00949496,0.01590705,0.21843799,0.24018624,0.0092,0.0
+[H]OC([H])([H])C([H])([H])c1noc([H])c1[H],0.24421391,0.25125553,0.07627621,0.00421441,0.24129755,0.24144122,0.02063831,0.00406942,0.24129755,0.24144122,0.02063831,0.00406942,0.24263375,0.24744056,0.1253,0.0032
+[H]OC([H])([H])C([H])([H])c1nnon1,0.21402228,0.22688136,0.00561472,0.00032481,0.19655207,0.20059974,0.00553143,0.00951954,0.19655207,0.20059974,0.00553143,0.00951954,0.20303635,0.22195858,0.006,0.0009
+[H]OC([H])([H])C([H])([H])n1nc([H])c([H])c1[H],0.23487067,0.26309924,0.1059227,0.05150422,0.24202351,0.25251021,0.13550138,0.00696707,0.24202351,0.25251021,0.13550138,0.00696707,0.23845167,0.25232454,0.1301,0.0794
+[H]OC([H])([H])C([H])([H])n1nnc([H])c1[H],0.22166115,0.23805588,0.00649813,0.07001944,0.20931477,0.24450192,0.00738562,0.09662898,0.20931477,0.24450192,0.00738562,0.09662898,0.21511953,0.24002087,0.0075,0.0971
+[H]OC([H])([H])C([H])([H])n1nc([H])nc1[H],0.23666372,0.25188243,0.00433538,0.0920806,0.22934894,0.25468978,0.00424411,0.15040046,0.22934894,0.25468978,0.00424411,0.15040046,0.23763216,0.25475,0.0043,0.1466
+[H]OC([H])([H])C([H])([H])n1nnnc1[H],0.22299577,0.24037325,0.0002019,0.00891697,0.21274058,0.22881612,0.00168243,0.00959853,0.21274058,0.22881612,0.00168243,0.00959853,0.22393936,0.23413363,0.0034,0.0084
+[H]OC([H])([H])C([H])([H])n1nnc([H])n1,0.22351045,0.2458034,0.00660101,0.10308125,0.21294189,0.23489968,0.00753052,0.00027695,0.21294189,0.23489968,0.00753052,0.00027695,0.22090754,0.23945493,0.0078,0.0002
+[H]OC([H])([H])C([H])([H])n1nnnn1,0.22698251,0.22973041,4.8e-06,0.00892283,0.21800718,0.22169712,3.141e-05,0.01217172,0.21800718,0.22169712,3.141e-05,0.01217172,0.23044767,0.23049544,0.0002,0.0137
+[H]c1c([H])c([N+](=O)[O-])n([H])c1[H],0.16942423,0.19898799,0.28500874,0.02800943,0.14668776,0.1652266,2.6e-07,0.00011997,0.14668776,0.1652266,2.6e-07,0.00011997,0.14982332,0.16601508,0.0,0.305
+[H]c1oc([N+](=O)[O-])c([H])c1[H],0.14768791,0.16815862,1.4e-06,0.00036342,0.14245262,0.160455,5.4e-07,7.429e-05,0.14245262,0.160455,5.4e-07,7.429e-05,0.14660776,0.16406369,0.0,0.0003
+[H]c1nc([H])c([N+](=O)[O-])o1,0.14812925,0.16683831,2.28e-06,0.00032637,0.14179503,0.15810036,1.05e-06,6.797e-05,0.14179503,0.15810036,1.05e-06,6.797e-05,0.14664818,0.16253859,0.0,0.0003
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+[H]N=c1nc(F)c([H])c([H])n1[H],0.15068705,0.20033322,0.04555663,0.00086392,0.14745947,0.18953733,0.03112997,0.00037135,0.14745947,0.18953733,0.03112997,0.00037135,0.15413035,0.20238956,0.0446,0.0011
+[H]N=c1nc(F)c([H])c([H])o1,0.16800756,0.19081853,0.05586269,0.00142312,0.15974508,0.18198303,0.04102053,0.00034052,0.15974508,0.18198303,0.04102053,0.00034052,0.16645239,0.19088702,0.0593,0.0011
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+[H]N=c1oc(F)c([H])c([H])c1[H],0.16520377,0.21175228,0.14869364,0.00254036,0.1606597,0.19673819,0.12542,0.00271851,0.1606597,0.19673819,0.12542,0.00271851,0.16060558,0.21425224,0.1405,0.0025
+[H]c1c([H])c(F)n([H])c(=O)c1[H],0.1677842,0.1811479,0.14004497,1.057e-05,0.17169383,0.17968209,0.12319216,0.00018603,0.17169383,0.17968209,0.12319216,0.00018603,0.17017878,0.19340802,0.1324,0.0
+[H]c1c(F)oc(=O)c([H])c1[H],0.16690096,0.19166969,0.16917101,2.699e-05,0.17028617,0.18607744,0.15492167,0.00020317,0.17028617,0.18607744,0.15492167,0.00020317,0.16731233,0.19792084,0.1555,0.0
+[H]N=c1nc([H])c([H])c(F)n1[H],0.14817395,0.18009992,0.07071006,0.00201505,0.14847236,0.17353286,0.04841094,0.00180494,0.14847236,0.17353286,0.04841094,0.00180494,0.15248765,0.17943226,0.0631,0.0018
+[H]N=c1nc([H])c([H])c(F)o1,0.16053004,0.17134549,0.10802461,0.00187308,0.16025939,0.16515556,0.08616335,0.00151561,0.16025939,0.16515556,0.08616335,0.00151561,0.16145449,0.17023757,0.0996,0.0015
+[H]c1nc([H])c(=O)n([H])c1F,0.15361965,0.15958311,0.00064679,0.15202644,0.1465751,0.16552292,0.00049144,0.13592627,0.1465751,0.16552292,0.00049144,0.13592627,0.15501233,0.16269661,0.001,0.1468
+[H]N=c1c([H])c([H])nc(F)n1[H],0.17751907,0.213168,0.09686843,0.00199179,0.17148469,0.19998028,0.07472141,0.00219058,0.17148469,0.19998028,0.07472141,0.00219058,0.17513993,0.21711501,0.0995,0.0021
+[H]N=c1oc(F)nc([H])c1[H],0.18450129,0.21379267,0.14473093,0.00101525,0.17601593,0.19871946,0.11901612,0.00225688,0.17601593,0.19871946,0.11901612,0.00225688,0.17816808,0.20927638,0.146,0.0002
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+[H]Oc1nc([H])c(F)c([H])c1[H],0.17437444,0.23640233,0.0778266,0.12973557,0.18284331,0.19513938,0.08426627,0.00362389,0.18284331,0.19513938,0.08426627,0.00362389,0.18143142,0.20362801,0.0893,0.0038
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+[H]Oc1nc([H])c(F)nc1[H],0.16615537,0.24067944,0.10175827,0.21950488,0.16764575,0.17577353,0.00492637,0.10665095,0.16764575,0.17577353,0.00492637,0.10665095,0.17340169,0.17437922,0.1171,0.0049
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+[H]N=c1oc([H])c(F)nc1[H],0.14507147,0.16668307,0.11189491,0.00138948,0.1411896,0.15421088,0.09696229,0.00060637,0.1411896,0.15421088,0.09696229,0.00060637,0.14332604,0.16262311,0.1108,0.0014
+[H]c1oc(=O)c([H])c([H])c1F,0.16067006,0.17462165,0.12966015,1.934e-05,0.1603485,0.16833814,0.12284879,2.273e-05,0.1603485,0.16833814,0.12284879,2.273e-05,0.16022706,0.18282789,0.1284,0.0
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+[H]N=c1oc([H])c([H])c([H])c1F,0.16845536,0.20834142,0.1441186,0.00214506,0.16000566,0.1936486,0.11690957,0.00210366,0.16000566,0.1936486,0.11690957,0.00210366,0.1604402,0.20919186,0.1368,0.0021
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+[H]N=c1c(F)c([H])nc([H])n1[H],0.16848957,0.20243163,0.08536303,4.654e-05,0.16214051,0.19104899,0.06680051,6.867e-05,0.16214051,0.19104899,0.06680051,6.867e-05,0.16668392,0.20123931,0.0868,0.0002
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+[H]N=c1oc([H])c([H])nc1F,0.16903881,0.23211742,0.14652836,0.17514046,0.1621574,0.17234706,0.12060381,1.49e-06,0.1621574,0.17234706,0.12060381,1.49e-06,0.16230707,0.18108598,0.1355,0.0001
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+[H]c1nnc(F)c([H])c1N([H])[H],0.15404872,0.18336417,0.0047949,0.06425388,0.1433625,0.17901897,0.00454701,0.00038026,0.1433625,0.17901897,0.00454701,0.00038026,0.15347988,0.19044235,0.0046,0.0743
+[H]c1nc(F)nnc1N([H])[H],0.12363149,0.15386167,0.00587468,0.06155852,0.11661103,0.15520193,0.0053998,0.05603595,0.11661103,0.15520193,0.0053998,0.05603595,0.12632948,0.15828302,0.0056,0.0689
+[H]c1nnc(F)nc1N([H])[H],0.14112214,0.17757284,0.00511902,0.12247403,0.13196208,0.17779632,0.00460596,0.00064858,0.13196208,0.17779632,0.00460596,0.00064858,0.14133056,0.18606183,0.0046,0.1275
+[H]c1nnc(F)nc1N([H])[H],0.14112215,0.17757285,0.00511902,0.12247397,0.13196487,0.17779177,0.0046061,0.00064859,0.13196487,0.17779177,0.0046061,0.00064859,0.14133056,0.18606183,0.0046,0.1275
+[H]c1nc(F)nnc1N([H])[H],0.12362716,0.15387054,0.00587758,0.06158088,0.11660151,0.15521743,0.00540144,0.05604457,0.11660151,0.15521743,0.00540144,0.05604457,0.12631111,0.15829772,0.0056,0.0689
+[H]N=c1c([H])noc(F)c1[H],0.17606058,0.21867378,0.10306874,0.21828631,0.15907652,0.16844789,0.00396318,0.06070117,0.15907652,0.16844789,0.00396318,0.06070117,0.17200522,0.17599987,0.0051,0.0865
+[H]N=c1nnn([H])c(F)c1[H],0.15008917,0.21370588,0.04593476,0.30041079,0.13864367,0.14547285,0.00601536,0.0261428,0.13864367,0.14547285,0.00601536,0.0261428,0.14447262,0.15150644,0.0061,0.0334
+[H]N=c1onc([H])c(F)c1[H],0.16116016,0.17384772,0.03635875,0.00070581,0.14984695,0.1598571,0.04042867,0.00022783,0.14984695,0.1598571,0.04042867,0.00022783,0.15865786,0.17755069,0.0576,0.0009
+[H]N=c1onnc(F)c1[H],0.15050189,0.15078403,0.01862315,0.00290541,0.13388319,0.13891417,0.00219807,0.0272201,0.13388319,0.13891417,0.00219807,0.0272201,0.14665553,0.15138517,0.0036,0.0414
+[H]c1noc(F)c([H])c1=O,0.14350759,0.19307987,0.00036631,0.14525362,0.1344968,0.18925985,0.0002018,2.347e-05,0.1344968,0.18925985,0.0002018,2.347e-05,0.14438442,0.1960209,0.0003,0.121
+[H]c1c(F)nnn([H])c1=O,0.14497434,0.170706,0.00260057,0.04963588,0.1355435,0.16974846,0.00298602,0.05069971,0.1355435,0.16974846,0.00298602,0.05069971,0.14683193,0.17480919,0.0041,0.0582
+[H]c1noc(=O)c([H])c1F,0.15623176,0.18202534,0.00085655,0.060032,0.14831071,0.17596723,0.00059966,0.06716045,0.14831071,0.17596723,0.00059966,0.06716045,0.16338015,0.18053106,0.0012,0.0815
+[H]c1c(F)nnoc1=O,0.14240167,0.178981,0.00240609,0.03954498,0.12971092,0.16902376,0.00246625,0.00265545,0.12971092,0.16902376,0.00246625,0.00265545,0.14230441,0.17942123,0.0037,0.0701
+[H]N=c1c(F)c([H])c([H])nn1[H],0.15687093,0.18307331,0.0548586,6.18e-05,0.15030935,0.17294293,0.04636782,7.32e-06,0.15030935,0.17294293,0.04636782,7.32e-06,0.15394292,0.18875923,0.0609,0.0002
+[H]c1nn([H])c(=O)c(F)c1[H],0.17306626,0.21996556,0.0824942,0.09379914,0.16025124,0.17218554,0.00018566,0.07865111,0.16025124,0.17218554,0.00018566,0.07865111,0.17325469,0.17343477,0.0882,0.0012
+[H]c1noc(=O)c(F)c1[H],0.15725639,0.18473019,0.00074969,0.10121464,0.14990877,0.1794883,0.00046863,0.09966441,0.14990877,0.1794883,0.00046863,0.09966441,0.16256064,0.18104923,0.0008,0.1138
+[H]Oc1c([H])nnc([H])c1F,0.15979734,0.16397046,0.00372731,0.00062525,0.14632511,0.15679948,0.00409805,0.00022094,0.14632511,0.15679948,0.00409805,0.00022094,0.15662562,0.17125553,0.0043,0.0001
+[H]N=c1c(F)c([H])nnn1[H],0.15836111,0.16057381,0.0025921,0.04045861,0.14359723,0.15263613,0.0024021,0.03863879,0.14359723,0.15263613,0.0024021,0.03863879,0.15392087,0.15830507,0.0033,0.0495
+[H]c1nnn([H])c(=O)c1F,0.18018078,0.21907865,0.07011509,0.07062209,0.14117233,0.17387561,0.00216957,0.00144764,0.14117233,0.17387561,0.00216957,0.00144764,0.15231125,0.18014887,0.0032,0.0812
+[H]N=c1onnc([H])c1F,0.15231539,0.16105792,0.001162,0.03291606,0.13735471,0.15126621,0.00099438,0.04270999,0.13735471,0.15126621,0.00099438,0.04270999,0.14836805,0.16093265,0.0017,0.0682
+[H]c1nnoc(=O)c1F,0.1472925,0.17183172,0.00149131,0.0007486,0.1350764,0.16176303,0.00148714,0.00091154,0.1350764,0.16176303,0.00148714,0.00091154,0.14669596,0.17208239,0.0024,0.0004
+[H]N=c1nnn([H])c([H])c1F,0.15232486,0.19878973,0.0474048,0.31473267,0.14356721,0.14970014,0.00547196,0.02654427,0.14356721,0.14970014,0.00547196,0.02654427,0.1497976,0.15404582,0.0054,0.0278
+[H]N=c1c([H])noc([H])c1F,0.17620102,0.20415525,0.13443383,0.20648246,0.16145826,0.17218323,0.00429816,0.07910097,0.16145826,0.17218323,0.00429816,0.07910097,0.17276593,0.17888102,0.0047,0.1089
+[H]c1onc([H])c(=O)c1F,0.18671237,0.21377589,0.1864427,0.10835961,0.13317067,0.18567194,0.00014838,0.00018534,0.13317067,0.18567194,0.00014838,0.00018534,0.14269763,0.19188293,0.0002,0.1701
+[H]N=c1nnoc([H])c1F,0.1506697,0.19922095,0.07078569,0.17439943,0.145097,0.14793931,0.00595071,0.04155382,0.145097,0.14793931,0.00595071,0.04155382,0.15026432,0.15664767,0.0054,0.0508
+[H]N=c1nc(F)n([H])nc1[H],0.17942596,0.2227617,0.05325445,0.36564228,0.17192282,0.17669962,0.0364087,0.00021501,0.17192282,0.17669962,0.0364087,0.00021501,0.17667973,0.18865266,0.0529,0.0
+[H]N=c1nc(F)onc1[H],0.20216937,0.23765451,0.08277372,0.27704235,0.17368913,0.19202251,0.0004895,0.05175747,0.17368913,0.19202251,0.0004895,0.05175747,0.18526437,0.19946064,0.0001,0.0832
+[H]N=c1nc(F)nnn1[H],0.13946499,0.14501596,0.00575184,0.02609796,0.12756667,0.13990054,0.0050656,0.01408788,0.12756667,0.13990054,0.0050656,0.01408788,0.13585491,0.14944848,0.005,0.0203
+[H]N=c1nc(F)c([H])no1,0.15407812,0.15669567,0.00233771,0.01689103,0.14270812,0.14650791,0.00141353,0.01678529,0.14270812,0.14650791,0.00141353,0.01678529,0.15507113,0.15748556,0.0024,0.0249
+[H]N=c1nc(F)nno1,0.13304972,0.15156826,0.00472977,0.0067473,0.11823374,0.13965238,0.00363075,0.00834415,0.11823374,0.13965238,0.00363075,0.00834415,0.12944582,0.15466321,0.0045,0.013
+[H]c1noc(F)nc1=O,0.14959342,0.19908378,0.00050417,0.00132918,0.13959998,0.18946329,0.00027167,0.00207029,0.13959998,0.18946329,0.00027167,0.00207029,0.14927943,0.20244468,0.0004,0.0033
+[H]c1nn([H])c(=O)nc1F,0.15501876,0.16570685,0.00145398,0.05578625,0.14962969,0.16813586,0.00140619,0.04641547,0.14962969,0.16813586,0.00140619,0.04641547,0.16159413,0.17161567,0.0025,0.0589
+[H]n1nnc(F)nc1=O,0.1301634,0.17281049,0.00440285,0.04586978,0.12046211,0.17294089,0.00410344,0.00132551,0.12046211,0.17294089,0.00410344,0.00132551,0.13016244,0.18077728,0.0045,0.0419
+[H]c1noc(=O)nc1F,0.14665625,0.18010356,0.00240812,0.03898172,0.13836055,0.1732974,0.00202065,0.00132978,0.13836055,0.1732974,0.00202065,0.00132978,0.14929046,0.18441546,0.0027,0.0462
+O=c1nc(F)nno1,0.12945932,0.1820488,0.00454327,0.02035139,0.1168405,0.16547563,0.00404496,0.00160697,0.1168405,0.16547563,0.00404496,0.00160697,0.12692115,0.18664247,0.0046,0.0005
+[H]c1noc(=O)c(F)n1,0.1398968,0.18568145,0.00127889,0.10681323,0.13191911,0.18272284,0.00068566,0.09561328,0.13191911,0.18272284,0.00068566,0.09561328,0.14224561,0.18503285,0.0011,0.1074
+[H]Oc1nnc(F)c([H])c1[H],0.14909596,0.1756812,0.0051082,0.05713667,0.13974243,0.18070894,0.00467235,0.06327525,0.13974243,0.18070894,0.00467235,0.06327525,0.15162404,0.18163354,0.005,0.0692
+[H]N=c1c([H])nc(F)nn1[H],0.12587191,0.14008971,0.04923901,0.00456266,0.12401366,0.13160168,0.0413686,0.00319572,0.12401366,0.13160168,0.0413686,0.00319572,0.12979127,0.14368986,0.0509,0.0045
+[H]c1c(F)nn([H])c(=O)c1[H],0.15081698,0.15749484,0.0003115,0.0635077,0.14805637,0.15769095,8.698e-05,0.06188279,0.14805637,0.15769095,8.698e-05,0.06188279,0.16169703,0.16449733,0.0688,0.0005
+[H]c1nc(F)nn([H])c1=O,0.12378099,0.14875448,0.00160586,0.07503901,0.11949765,0.15138639,0.00111811,0.06966865,0.11949765,0.15138639,0.00111811,0.06966865,0.13067325,0.15436922,0.0019,0.0777
+[H]c1nc(=O)n([H])nc1F,0.13590687,0.14796025,0.0020432,0.05356747,0.13055489,0.15123351,0.00187417,0.04831056,0.13055489,0.15123351,0.00187417,0.04831056,0.14051105,0.15506745,0.0028,0.0548
+[H]N=c1c(F)nn([H])c([H])c1[H],0.17014407,0.19309963,0.08406892,0.32159878,0.16665382,0.17311203,0.04309997,0.00355335,0.16665382,0.17311203,0.04309997,0.00355335,0.16900647,0.18353348,0.0603,0.0044
+[H]N=c1onc(F)nc1[H],0.14058527,0.15165806,0.00234639,0.0604272,0.13036087,0.14652354,0.00127135,0.05236196,0.13036087,0.14652354,0.00127135,0.05236196,0.14185607,0.15389147,0.0019,0.0681
+[H]c1c(F)noc(=O)c1[H],0.14846944,0.17147856,0.00079315,0.06910903,0.14110087,0.1683218,0.00039225,0.06882425,0.14110087,0.1683218,0.00039225,0.06882425,0.15613686,0.17364056,0.0008,0.081
+[H]c1nc(F)noc1=O,0.11906415,0.16141313,0.00216019,0.0756515,0.11136642,0.16110968,0.00146079,0.06863742,0.11136642,0.16110968,0.00146079,0.06863742,0.12271335,0.16661042,0.002,0.078
+[H]c1nc(=O)onc1F,0.12882769,0.1631467,0.0031191,0.04908311,0.12150445,0.15601558,0.00253578,0.00100346,0.12150445,0.15601558,0.00253578,0.00100346,0.13099297,0.16915347,0.003,0.0525
+[H]N=c1c(F)noc([H])c1[H],0.18802687,0.21152116,0.16830779,0.18772671,0.16513753,0.18449149,0.00400301,0.08187984,0.16513753,0.18449149,0.00400301,0.08187984,0.17515096,0.18777068,0.0045,0.1372
+[H]c1onc(F)c(=O)c1[H],0.1449951,0.19899252,0.00014155,0.2265289,0.13682648,0.19229214,5.605e-05,1.643e-05,0.13682648,0.19229214,5.605e-05,1.643e-05,0.14500181,0.20255126,0.0001,0.2012
+[H]N=c1nc([H])onc1F,0.20612584,0.22076894,0.0506323,0.31377484,0.17614937,0.19164723,0.00170975,0.00171904,0.17614937,0.19164723,0.00170975,0.00171904,0.18495568,0.20120256,0.0013,0.0008
+[H]c1nc(=O)c(F)no1,0.14976134,0.18768802,9.449e-05,0.00171449,0.14036302,0.18025103,4.54e-06,0.00150865,0.14036302,0.18025103,4.54e-06,0.00150865,0.14834233,0.19160731,0.0,0.0019
+[H]N=c1c([H])nonc1F,0.18898967,0.19722982,0.2850465,0.04028867,0.15095989,0.1935708,0.00149171,0.00411724,0.15095989,0.1935708,0.00149171,0.00411724,0.16111272,0.19716748,0.0016,0.2925
+[H]c1nonc(F)c1=O,0.12850029,0.18856891,5.25e-06,0.22165701,0.11890136,0.17802631,1.858e-05,0.00100528,0.11890136,0.17802631,1.858e-05,0.00100528,0.1278068,0.19171021,0.0,0.0032
+[H]N=c1nnonc1F,0.14515554,0.1725484,0.00268276,0.00250419,0.13146705,0.16314493,0.00313622,0.00123846,0.13146705,0.16314493,0.00313622,0.00123846,0.13926524,0.17282473,0.0032,0.0012
+O=c1nnonc1F,0.11738955,0.15231147,0.00023554,0.00350758,0.10532188,0.1449873,0.00046133,0.00292402,0.10532188,0.1449873,0.00046133,0.00292402,0.11340474,0.15411932,0.0005,0.0039
+[H]N([H])C(=O)C([H])([H])C(F)(F)F,0.2136995,0.27602434,0.00091138,0.07776845,0.21007741,0.28755196,0.00130969,0.06771841,0.21007741,0.28755196,0.00130969,0.06771841,0.20969533,0.28173135,0.0007,0.0975
+[H]C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C(F)(F)F,0.36328146,0.36727455,0.04891863,0.01975653,0.35982932,0.36324549,0.01856598,0.02631212,0.35982932,0.36324549,0.01856598,0.02631212,0.35106998,0.35354688,0.0209,0.033
+[H]OC([H])(C([H])([H])[H])C([H])([H])C(F)(F)F,0.27571506,0.32968692,0.01080474,0.00524315,0.28478937,0.32931445,0.00387041,0.00466107,0.28478937,0.32931445,0.00387041,0.00466107,0.27513485,0.32832215,0.0077,0.0044
+[H]C([H])([H])N(C([H])([H])[H])C([H])([H])C(F)(F)F,0.24065932,0.28554378,0.05052365,0.04506763,0.24897581,0.28595156,0.03793715,0.03753237,0.24897581,0.28595156,0.03793715,0.03753237,0.24415517,0.28379299,0.0394,0.0347
+[H]C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C(F)(F)F,0.37578938,0.37579375,0.0960297,0.09606184,0.37424203,0.37424545,0.04746806,0.0475357,0.37424203,0.37424545,0.04746806,0.0475357,0.36503105,0.3650384,0.0651,0.0651
+FC(F)(F)C(F)(F)F,0.45428718,0.48913245,0.04601371,0.0,0.44130434,0.44138657,0.03641503,0.03638066,0.44130434,0.44138657,0.03641503,0.03638066,0.43680248,0.43682086,0.0356,0.0356
+[H]N([H])C(C([H])([H])[H])(C([H])([H])[H])C(F)(F)F,0.27352653,0.33289857,0.02797554,0.01094488,0.27874329,0.32081774,0.0184863,0.00781124,0.27874329,0.32081774,0.0184863,0.00781124,0.26792096,0.31780449,0.022,0.0036
+[H]OC(C([H])([H])[H])(C([H])([H])[H])C(F)(F)F,0.27873914,0.35006991,0.01211692,0.04109256,0.28841247,0.3411828,0.00575934,0.00241293,0.28841247,0.3411828,0.00575934,0.00241293,0.27804172,0.34258456,0.0083,0.0304
+[H]C#CC([H])(C([H])([H])[H])C(F)(F)F,0.27049935,0.28402131,7.172e-05,0.00266874,0.24850371,0.26068169,7.818e-05,0.00241341,0.24850371,0.26068169,7.818e-05,0.00241341,0.2412924,0.25223267,0.0001,0.0018
+[H]C([H])([H])C([H])(C#N)C(F)(F)F,0.31429819,0.32977821,0.00025326,0.00524726,0.28481273,0.30025528,0.00017522,0.00376125,0.28481273,0.30025528,0.00017522,0.00376125,0.27927282,0.292984,0.0002,0.0031
+[H]C#CC([H])(N([H])[H])C(F)(F)F,0.26759202,0.27297948,0.00860426,0.01343484,0.24504248,0.25427927,0.00073697,0.00455166,0.24504248,0.25427927,0.00073697,0.00455166,0.24045819,0.25120369,0.0001,0.0014
+[H]N([H])C([H])(C#N)C(F)(F)F,0.27245568,0.3105483,0.02237519,0.0052895,0.25271244,0.26998494,0.00602811,0.00856266,0.25271244,0.26998494,0.00602811,0.00856266,0.2601889,0.27865543,0.0154,0.0022
+[H]C#CC([H])(O[H])C(F)(F)F,0.26519777,0.27904382,4.954e-05,0.00827098,0.24160829,0.25589802,0.00018153,0.00438409,0.24160829,0.25589802,0.00018153,0.00438409,0.23548968,0.24837399,0.0001,0.0029
+[H]OC([H])(C#N)C(F)(F)F,0.2975962,0.30834469,0.01323189,0.00216771,0.27504401,0.28325073,0.00104393,0.00693529,0.27504401,0.28325073,0.00104393,0.00693529,0.27219123,0.28515272,0.0001,0.0058
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