diff --git "a/smi-ted/finetune/moleculenet/qm8/valid.csv" "b/smi-ted/finetune/moleculenet/qm8/valid.csv"
new file mode 100644--- /dev/null
+++ "b/smi-ted/finetune/moleculenet/qm8/valid.csv"
@@ -0,0 +1,2180 @@
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+[H]C([H])([H])OC1(C([H])([H])[H])C([H])([H])C1([H])C([H])([H])[H],0.27188165,0.28768154,0.00220868,0.036478,0.28170507,0.29545733,0.00018079,0.02272605,0.28170507,0.29545733,0.00018079,0.02272605,0.27765218,0.2886292,0.0011,0.0223
+[H]OC1([H])C([H])([H])C(=O)OC([H])([H])C1([H])[H],0.21243112,0.27224553,0.00106269,0.01378006,0.20633329,0.27414834,0.00100124,0.00450799,0.20633329,0.27414834,0.00100124,0.00450799,0.20799016,0.27266897,0.0008,0.0057
+[H]C#CC#CC([H])([H])C(=O)C([H])([H])[H],0.16980196,0.20086409,0.00135184,0.00037519,0.16301679,0.17259455,0.00271637,5.636e-05,0.16301679,0.17259455,0.00271637,5.636e-05,0.1649861,0.17213752,0.0013,0.0
+[H]C#CC(=O)N([H])C([H])([H])C([H])([H])C([H])([H])[H],0.19049282,0.22987303,0.00070055,0.22911549,0.17977084,0.22029677,0.00070984,0.02397607,0.17977084,0.22029677,0.00070984,0.02397607,0.18573477,0.21898923,0.0005,0.0014
+[H]N1C([H])([H])C(=O)C(=O)C([H])([H])C1([H])[H],0.10901646,0.15715246,8.02e-05,9.818e-05,0.10021513,0.13769634,4.189e-05,0.00045369,0.10021513,0.13769634,4.189e-05,0.00045369,0.1060218,0.15282942,0.0001,0.0001
+[H]OC([H])(C#CC([H])([H])[H])C([H])([H])[H],0.26105617,0.27016214,0.00221535,0.03420284,0.23562606,0.2502871,0.00058291,0.00750876,0.23562606,0.2502871,0.00058291,0.00750876,0.23241743,0.24661737,0.0004,0.0077
+[H]C#CC#CC([H])([H])C([H])([H])OC([H])([H])[H],0.2028758,0.21185192,1.321e-05,0.00117276,0.17500901,0.18348713,1.714e-05,0.00073865,0.17500901,0.18348713,1.714e-05,0.00073865,0.17357074,0.181097,0.0,0.0006
+[H]C#CC1([H])OC([H])([H])C12C([H])([H])C2([H])[H],0.23719712,0.25126528,0.00870936,0.0005143,0.22575474,0.23397195,0.00520579,0.00188672,0.22575474,0.23397195,0.00520579,0.00188672,0.2233036,0.23977832,0.0018,0.0088
+[H]OC([H])([H])C1([H])C([H])(O[H])C2([H])N([H])C21[H],0.24695669,0.27011591,0.00708026,0.01839816,0.25500164,0.27864477,0.00385157,0.01050637,0.25500164,0.27864477,0.00385157,0.01050637,0.24790727,0.2725183,0.0064,0.0142
+[H]C#CC1([H])C(=N[H])OC1([H])[H],0.25341529,0.26304785,0.01350131,0.00043254,0.24092082,0.24213621,0.00291243,0.01293004,0.24092082,0.24213621,0.00291243,0.01293004,0.23609237,0.24328788,0.0002,0.0081
+[H]OC([H])([H])C1([H])N([H])C1(C([H])([H])[H])C([H])([H])C([H])([H])[H],0.25763544,0.28040608,0.00735053,0.01461316,0.26509336,0.29106556,0.00273677,0.00843606,0.26509336,0.29106556,0.00273677,0.00843606,0.25963031,0.28067297,0.0069,0.0092
+[H]C(=O)C1([H])C2([H])N([H])C2([H])C1([H])C([H])([H])[H],0.15192849,0.23192693,0.00017597,0.02007451,0.14580629,0.20317289,0.00034231,0.012404,0.14580629,0.20317289,0.00034231,0.012404,0.14804466,0.22546079,0.0002,0.0146
+[H]C([H])([H])N=C1OC([H])([H])C([H])([H])C1([H])C([H])([H])[H],0.23123424,0.26498878,0.00681428,0.155408,0.22006738,0.26550322,0.00650521,0.23184885,0.22006738,0.26550322,0.00650521,0.23184885,0.22393936,0.26463924,0.0052,0.216
+[H]C1([H])N=C(C#N)N2C([H])([H])C21[H],0.18050732,0.21715862,0.01687202,0.04472819,0.16860639,0.20180369,0.01384984,0.04134199,0.16860639,0.20180369,0.01384984,0.04134199,0.17690758,0.20920288,0.0131,0.0631
+[H]C(=O)C1([H])C([H])([H])C2([H])C([H])([H])C1([H])C2([H])[H],0.15995203,0.28105653,8.872e-05,0.0343282,0.15456324,0.26924779,7.472e-05,0.00149871,0.15456324,0.26924779,7.472e-05,0.00149871,0.15528427,0.28420458,0.0001,0.0023
+[H]C#CC1(O[H])C([H])([H])C([H])([H])C1([H])[H],0.2540603,0.2711706,0.00269717,0.01230638,0.23394063,0.25408468,0.00088941,0.00720198,0.23394063,0.25408468,0.00088941,0.00720198,0.22967961,0.24732663,0.0005,0.0061
+[H]C1=C(N([H])[H])C([H])([H])N([H])C([H])([H])C1=O,0.1525921,0.20128948,0.00104292,0.50698381,0.14522998,0.18252102,0.00016685,0.00246902,0.14522998,0.18252102,0.00016685,0.00246902,0.15491311,0.20138263,0.0005,0.4407
+[H]c1oc([H])c(C([H])([H])[H])c1C#N,0.22006424,0.24349899,0.06255889,0.0692636,0.21078138,0.23533215,0.06627384,0.06424068,0.21078138,0.23533215,0.06627384,0.06424068,0.21259485,0.23489434,0.0839,0.0472
+[H]C(=O)C([H])([H])C([H])([H])C1([H])N(C([H])([H])[H])C1([H])[H],0.16230666,0.24839407,0.00017518,0.0086108,0.15667484,0.19286685,0.00016684,0.0005679,0.15667484,0.19286685,0.00016684,0.0005679,0.15700782,0.23903599,0.0001,0.0024
+[H]C(=O)c1c([H])c([H])c([H])n1[H],0.15207574,0.18646388,0.00024025,0.38021051,0.14423963,0.18894428,0.00018751,0.37540593,0.14423963,0.18894428,0.00018751,0.37540593,0.14891194,0.18460289,0.0003,0.3797
+[H]N=C1OC(=O)N([H])C([H])([H])C1([H])[H],0.23699678,0.25907308,0.00899143,0.00528893,0.22508836,0.24780387,0.00621652,0.01774344,0.22508836,0.24780387,0.00621652,0.01774344,0.23147665,0.25213345,0.0068,0.0028
+[H]C#CC([H])([H])C([H])([H])C([H])([H])OC([H])=O,0.21899373,0.27191638,0.00113841,1.698e-05,0.21347065,0.24995485,0.00129494,5.614e-05,0.21347065,0.24995485,0.00129494,5.614e-05,0.2111359,0.24312251,0.0012,0.0
+[H]OC([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H],0.26650344,0.31503378,0.01196894,0.00026923,0.27909886,0.31577727,0.00503114,3.97e-06,0.27909886,0.31577727,0.00503114,3.97e-06,0.2680459,0.31470285,0.0078,0.0005
+[H]OC1(C([H])([H])[H])C([H])([H])N(C([H])([H])[H])C1([H])[H],0.22648752,0.23432389,0.05533167,0.0133563,0.23642679,0.24818337,0.04135773,0.01782206,0.23642679,0.24818337,0.04135773,0.01782206,0.23453052,0.23995105,0.0407,0.0131
+[H]N1C([H])([H])C1(C([H])([H])[H])C([H])([H])C#CC([H])([H])[H],0.25513394,0.26823225,0.00962317,2.664e-05,0.24153594,0.25067372,7.778e-05,0.0031254,0.24153594,0.25067372,7.778e-05,0.0031254,0.23998044,0.2489877,0.0001,0.0031
+[H]N=C(OC1([H])C([H])([H])OC1([H])[H])C([H])([H])[H],0.24850207,0.26167142,0.00147738,0.00054934,0.23962545,0.2527849,0.0006576,0.00196123,0.23962545,0.2527849,0.0006576,0.00196123,0.24159007,0.26670823,0.0008,0.0013
+[H]c1nnn(C([H])([H])C#N)n1,0.21898647,0.24398455,0.0059556,0.05351764,0.20771896,0.23306142,0.00661675,6.361e-05,0.20771896,0.23306142,0.00661675,6.361e-05,0.21580306,0.23768361,0.007,0.0001
+[H]C#CC1([H])C2([H])OC1([H])C2([H])[H],0.24570823,0.2675932,9.71e-06,2.92e-05,0.23543056,0.24927717,0.00024107,0.00671809,0.23543056,0.24927717,0.00024107,0.00671809,0.234152,0.24423969,0.0,0.0132
+[H]OC(C([H])([H])[H])(C([H])([H])[H])C1([H])N(C([H])([H])[H])C1([H])[H],0.24702873,0.2624656,0.01647096,0.03548929,0.24870062,0.2691302,0.01810062,0.06546815,0.24870062,0.2691302,0.01810062,0.06546815,0.24965654,0.26642893,0.0143,0.029
+[H]c1nc(N(C([H])([H])[H])C([H])([H])[H])oc1[H],0.21189718,0.22928109,0.25976246,0.05737462,0.21342057,0.23952575,0.27373829,0.02254382,0.21342057,0.23952575,0.27373829,0.02254382,0.21000402,0.22935989,0.2411,0.0388
+[H]OC([H])(C([H])([H])[H])C1([H])N([H])C1([H])C([H])=O,0.16346535,0.24785718,0.00029027,0.06496901,0.15648323,0.21818158,0.00029964,0.03499498,0.15648323,0.21818158,0.00029964,0.03499498,0.15822422,0.23823485,0.0003,0.0559
+[H]C([H])([H])C1([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C1([H])[H],0.31285487,0.31633543,0.00039078,0.00718099,0.31570855,0.3200759,8.9e-07,0.00737807,0.31570855,0.3200759,8.9e-07,0.00737807,0.30967922,0.31365549,0.0002,0.0069
+[H]C([H])([H])C1([H])OC12C1([H])C([H])([H])C2([H])C1([H])[H],0.28173672,0.29432625,0.0093927,0.00390883,0.30337027,0.31066088,0.00451686,0.00542278,0.30337027,0.31066088,0.00451686,0.00542278,0.30023831,0.30382505,0.0014,0.0082
+[H]C([H])([H])OC1(C([H])([H])[H])C(=O)OC1([H])[H],0.20940657,0.27495803,0.00340127,0.00017464,0.19990755,0.25606265,0.00479127,0.0013973,0.19990755,0.25606265,0.00479127,0.0013973,0.20360964,0.27102995,0.0028,0.0012
+[H]Oc1noc([H])c1N([H])[H],0.21016749,0.21757458,0.10082227,0.0141193,0.20893239,0.22539341,0.10482415,0.00284911,0.20893239,0.22539341,0.10482415,0.00284911,0.20667453,0.21432574,0.0908,0.0235
+[H]OC([H])([H])C1([H])N(C(=O)N([H])[H])C1([H])[H],0.23422838,0.26683788,0.01156202,0.11882251,0.2332483,0.26077042,0.0072364,0.01333702,0.2332483,0.26077042,0.0072364,0.01333702,0.23375878,0.26933213,0.0067,0.1054
+[H]C1([H])C([H])([H])C2(C3([H])C([H])([H])C3([H])[H])OC12[H],0.2764127,0.28053861,0.03818544,0.00450111,0.28338486,0.29339132,0.03929017,0.03692796,0.28338486,0.29339132,0.03929017,0.03692796,0.28254351,0.28940461,0.0331,0.0187
+[H]c1nc(F)nc(=O)n1[H],0.17349437,0.18998891,0.00280529,0.05389253,0.16629975,0.19124659,0.00241173,0.04045907,0.16629975,0.19124659,0.00241173,0.04045907,0.17623139,0.19669341,0.0026,0.0497
+[H]C1=C([H])C2(OC2([H])[H])C(=O)N1[H],0.17622792,0.18279496,0.03449529,0.07034527,0.17030275,0.17938792,0.01770565,0.07151454,0.17030275,0.17938792,0.01770565,0.07151454,0.175761,0.18219213,0.0573,0.0375
+[H]c1c(N([H])[H])c(C([H])([H])C([H])([H])[H])c([H])n1[H],0.20114343,0.21262516,0.00570855,0.00156981,0.20557224,0.21698864,0.01297981,0.04774957,0.20557224,0.21698864,0.01297981,0.04774957,0.1975901,0.20870677,0.0035,0.0009
+[H]c1nc(N([H])[H])c(N([H])[H])nc1[H],0.16434017,0.17846577,0.15858389,0.00476241,0.16966296,0.17361215,0.14933429,0.00408181,0.16966296,0.17361215,0.14933429,0.00408181,0.16813184,0.17863112,0.172,0.0044
+[H]Oc1nc(O[H])n(C([H])([H])[H])n1,0.23994067,0.25501463,0.00158369,4.326e-05,0.24528296,0.25003876,0.00052027,0.15001589,0.24528296,0.25003876,0.00052027,0.15001589,0.24058313,0.25062305,0.0019,0.1646
+[H]c1c([H])c(N([H])[H])n([H])c1[H],0.21576434,0.23501762,0.00678201,0.09868903,0.22496335,0.2300466,0.0091847,0.14655444,0.22496335,0.2300466,0.0091847,0.14655444,0.20871044,0.22426276,0.0063,0.121
+[H]C#CC([H])([H])N([H])C([H])([H])C([H])([H])C#N,0.24538567,0.26558739,0.01950477,0.00044145,0.24108225,0.24574845,0.02140824,0.01093795,0.24108225,0.24574845,0.02140824,0.01093795,0.2368641,0.24293142,0.0019,0.0183
+[H]C([H])([H])C([H])([H])OC1(C([H])([H])[H])C([H])([H])C1([H])[H],0.27215798,0.29368169,7.705e-05,0.02968012,0.28417729,0.29861404,0.00147345,0.00736857,0.28417729,0.29861404,0.00147345,0.00736857,0.27950434,0.29557115,0.0004,0.0204
+[H]c1nn([H])c(N([H])C([H])([H])C([H])([H])[H])c1[H],0.21317829,0.23079253,0.01241913,0.20749089,0.22311987,0.23392008,0.06152665,0.16198824,0.22311987,0.23392008,0.06152665,0.16198824,0.21124247,0.22801854,0.0156,0.2112
+[H]N(C(=O)N([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H],0.23794166,0.25013214,0.00255116,0.00296793,0.24944145,0.25248544,0.00104092,0.00368556,0.24944145,0.25248544,0.00104092,0.00368556,0.2369523,0.24846586,0.0015,0.0012
+[H]OC1([H])C2([H])C([H])([H])C1(O[H])C2([H])[H],0.26679445,0.27477277,0.00469417,0.00377665,0.2823429,0.28937453,0.00178004,0.00338583,0.2823429,0.28937453,0.00178004,0.00338583,0.26616801,0.27360608,0.0031,0.0031
+[H]OC([H])(C([H])([H])[H])C1([H])N([H])C1([H])C([H])([H])C([H])([H])[H],0.25845719,0.28557729,0.00414477,0.01660142,0.26749936,0.2846865,0.00177192,0.00478321,0.26749936,0.2846865,0.00177192,0.00478321,0.26043879,0.28851528,0.0032,0.0154
+[H]C(=O)C12OC3([H])C1([H])C([H])([H])C32[H],0.15611501,0.2007985,6.891e-05,0.01836251,0.14983634,0.1811118,2.061e-05,0.01376025,0.14983634,0.1811118,2.061e-05,0.01376025,0.15130065,0.20329359,0.0001,0.0221
+[H]C1([H])C(=O)C([H])([H])C2([H])N1C2([H])[H],0.15616832,0.22310855,0.00032475,0.002357,0.15037988,0.20259142,0.00070977,0.003619,0.15037988,0.20259142,0.00070977,0.003619,0.15408992,0.22350205,0.0003,0.0031
+[H]C#CC1(O[H])C(=N[H])N([H])C1([H])[H],0.23349085,0.24640334,0.03143845,0.02930443,0.22192349,0.23685375,0.00674752,0.01111876,0.22192349,0.23685375,0.00674752,0.01111876,0.22515577,0.23554113,0.0049,0.0163
+[H]c1nn([H])c(C#CC([H])([H])[H])c1[H],0.2207922,0.22545702,0.36646949,0.09665065,0.20337524,0.20792115,0.36454559,0.00059384,0.20337524,0.20792115,0.36454559,0.00059384,0.20216906,0.21224573,0.3524,0.0003
+[H]c1nn(C([H])([H])C([H])([H])[H])c([H])c1[H],0.23568218,0.26312589,0.09784911,0.04980153,0.24454849,0.25266182,0.11913378,0.00638889,0.24454849,0.25266182,0.11913378,0.00638889,0.23933733,0.25280228,0.1217,0.0773
+[H]C([H])([H])OC1(C([H])([H])C([H])([H])[H])C([H])([H])OC1([H])[H],0.2581749,0.27308233,0.00119391,0.00239753,0.27444163,0.28620572,0.00296464,0.04271685,0.27444163,0.28620572,0.00296464,0.04271685,0.26465762,0.27956314,0.0005,0.0033
+[H]OC([H])(c1noc([H])n1)C([H])([H])[H],0.23149622,0.2598207,0.00452717,0.03711244,0.21768797,0.22689376,0.00789105,0.01354361,0.21768797,0.22689376,0.00789105,0.01354361,0.22982293,0.25631919,0.0036,0.0386
+[H]C#CC([H])(C#N)OC([H])([H])C([H])([H])[H],0.25637605,0.26653677,0.00150848,0.00440672,0.2300358,0.24323751,0.00101369,0.005237,0.2300358,0.24323751,0.00101369,0.005237,0.2299589,0.24572069,0.0007,0.0096
+[H]C1=C([H])C([H])(C([H])([H])[H])C([H])([H])OC1([H])[H],0.24200117,0.27392982,0.01250406,0.24814887,0.23140265,0.263094,0.01278368,0.27043809,0.23140265,0.263094,0.01278368,0.27043809,0.24595956,0.25828161,0.0179,0.2726
+[H]C(=O)C([H])([H])C([H])(C([H])=O)C([H])([H])[H],0.16026073,0.162861,0.00102814,8.169e-05,0.15376419,0.15744601,0.0017688,6.661e-05,0.15376419,0.15744601,0.0017688,6.661e-05,0.15503805,0.15747086,0.0006,0.0001
+[H]OC([H])([H])C(=O)C([H])([H])C([H])([H])[H],0.17137427,0.24956105,1.687e-05,0.01233565,0.16624242,0.23982776,1.803e-05,0.02314615,0.16624242,0.23982776,1.803e-05,0.02314615,0.16696321,0.26014112,0.0,0.0062
+[H]C([H])([H])C([H])([H])C1([H])OC(=O)C([H])([H])C1([H])[H],0.21925459,0.28313447,0.00039141,0.04568679,0.21315169,0.28853299,0.00068599,0.07283696,0.21315169,0.28853299,0.00068599,0.07283696,0.21370835,0.29108773,0.0004,0.0618
+[H]C(=O)C([H])([H])C(=O)OC([H])([H])[H],0.16272584,0.22288074,0.00021423,0.00288951,0.15747322,0.21548985,0.00031122,0.00667521,0.15747322,0.21548985,0.00031122,0.00667521,0.15746351,0.21782428,0.0001,0.0024
+[H]C1([H])OC2([H])C([H])([H])C1([H])C2([H])[H],0.26577391,0.27592984,0.00114767,0.00039786,0.28041625,0.29315484,8.37e-06,0.00020468,0.28041625,0.29315484,8.37e-06,0.00020468,0.27824384,0.28610452,0.0,0.0003
+[H]OC([H])(C([H])([H])[H])C1(O[H])C([H])([H])C([H])([H])C1([H])[H],0.26414632,0.28790892,0.00658612,0.03461452,0.27148275,0.29243511,0.00213299,0.02160693,0.27148275,0.29243511,0.00213299,0.02160693,0.26663106,0.28794199,0.0045,0.0233
+[H]C([H])([H])C1(C([H])([H])[H])C2([H])OC1([H])C([H])([H])C2([H])[H],0.263686,0.27042733,0.00921045,0.01093731,0.28499296,0.29513732,0.00489088,0.00323773,0.28499296,0.29513732,0.00489088,0.00323773,0.28385914,0.28780602,0.0053,0.0025
+[H]C#CC12N3C4([H])C3([H])C1([H])C42[H],0.20383932,0.20724996,0.0098198,3.219e-05,0.1958491,0.200604,4.164e-05,0.00628951,0.1958491,0.200604,4.164e-05,0.00628951,0.1948927,0.2086296,0.0,0.0041
+[H]C(=O)C1([H])C([H])([H])C([H])([H])C1([H])C([H])([H])[H],0.15956882,0.27344734,1.748e-05,0.03912404,0.15364363,0.25646662,1.976e-05,0.00914852,0.15364363,0.25646662,1.976e-05,0.00914852,0.15488738,0.27067716,0.0,0.0542
+[H]C([H])(C#N)C1([H])C2([H])C([H])([H])C([H])([H])C12[H],0.28542363,0.29757511,0.01668569,0.01331979,0.28345551,0.28883946,0.00104323,0.03763069,0.28345551,0.28883946,0.00104323,0.03763069,0.28147043,0.28538424,0.0004,0.0074
+[H]c1c(C([H])([H])[H])c(C([H])([H])C([H])([H])[H])c([H])n1[H],0.22714845,0.23187445,7.7e-06,0.00422672,0.23462316,0.2388577,5.204e-05,0.00546868,0.23462316,0.2388577,5.204e-05,0.00546868,0.22124564,0.23317079,0.0,0.1073
+[H]N1C2(C#N)C(=O)C([H])([H])C12[H],0.17070427,0.21758965,0.00118194,0.02035937,0.16321697,0.19755887,0.00132325,0.0133956,0.16321697,0.19755887,0.00132325,0.0133956,0.16540871,0.20963653,0.0008,0.0185
+[H]C1([H])OC2([H])C([H])([H])OC([H])([H])C2([H])O1,0.26790563,0.27569411,0.00333616,0.00717382,0.27450796,0.28136755,0.00770156,0.01022067,0.27450796,0.28136755,0.00770156,0.01022067,0.27481881,0.28236344,0.0034,0.008
+[H]N([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],0.21306039,0.25393099,0.0011958,0.02113198,0.21158238,0.26741999,0.00188459,0.0092388,0.21158238,0.26741999,0.00188459,0.0092388,0.21122777,0.26932111,0.0012,0.0164
+[H]C1([H])OC([H])([H])C2([H])OC2([H])C([H])([H])O1,0.2815224,0.29140284,7.108e-05,0.01850803,0.28154775,0.29581909,0.00052508,0.00439332,0.28154775,0.29581909,0.00052508,0.00439332,0.28614862,0.29651928,0.0,0.0056
+[H]c1oc(N([H])[H])c([H])c1C([H])([H])[H],0.20933128,0.22478628,0.01870053,0.20629174,0.21501087,0.22381969,0.11104175,0.08140333,0.21501087,0.22381969,0.11104175,0.08140333,0.20213966,0.21576631,0.0235,0.1787
+[H]OC([H])(C([H])([H])[H])C1([H])OC2([H])C([H])([H])C21[H],0.25706906,0.26375321,0.00984977,0.01867263,0.26558262,0.2740833,0.00696239,0.01640638,0.26558262,0.2740833,0.00696239,0.01640638,0.26377196,0.26873679,0.0071,0.0095
+[H]C([H])(OC([H])([H])C([H])([H])[H])C(=O)C#N,0.15667664,0.2159411,0.0002493,0.03253656,0.14730783,0.17348094,0.00016181,0.02279462,0.14730783,0.17348094,0.00016181,0.02279462,0.15083393,0.2027644,0.0002,0.0298
+[H]N1C(=O)C2(C([H])([H])C([H])([H])[H])C([H])([H])C12[H],0.20358227,0.23730559,0.00453921,0.02400622,0.19957543,0.23820021,0.00248954,0.00495987,0.19957543,0.23820021,0.00248954,0.00495987,0.20003025,0.23957253,0.0025,0.0071
+[H]N=C1OC2([H])C1([H])C1([H])C([H])([H])C21[H],0.24455151,0.26424104,0.00786155,0.12616549,0.236081,0.25969282,0.0089363,0.00372716,0.236081,0.25969282,0.0089363,0.00372716,0.23849577,0.26617904,0.0073,0.0046
+[H]OC([H])([H])C([H])([H])C(=O)OC([H])([H])[H],0.22592023,0.2694926,0.00072961,0.00078056,0.22019125,0.26267547,0.0010697,0.00095617,0.22019125,0.26267547,0.0010697,0.00095617,0.2204445,0.26551755,0.0007,0.0002
+[H]C([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C2([H])C([H])([H])C12[H],0.28567065,0.29468871,0.00800426,0.00539928,0.29091372,0.29793493,0.00662836,0.00512604,0.29091372,0.29793493,0.00662836,0.00512604,0.28382974,0.29192929,0.0047,0.0033
+[H]OC([H])([H])c1c([H])c([H])n([H])c1C([H])([H])[H],0.22146967,0.23131218,0.0159904,0.01173035,0.2219441,0.23281719,0.07709689,0.01304539,0.2219441,0.23281719,0.07709689,0.01304539,0.21447641,0.22256861,0.0404,0.0706
+[H]C(=O)c1nc(N([H])[H])c([H])n1[H],0.14866889,0.15604096,0.00118564,0.27751952,0.13872624,0.15165563,0.0003201,0.19251476,0.13872624,0.15165563,0.0003201,0.19251476,0.14335177,0.16014989,0.0003,0.2614
+[H]N1C([H])([H])C12C([H])([H])C([H])([H])OC2([H])C([H])([H])[H],0.2554876,0.27614639,0.00724417,0.04200935,0.26376323,0.28803079,0.00579804,0.0484711,0.26376323,0.28803079,0.00579804,0.0484711,0.25604725,0.28664474,0.0069,0.0332
+[H]OC1([H])C2([H])OC([H])([H])C12C([H])([H])[H],0.23397194,0.25781256,0.0052989,0.01204618,0.24859676,0.27058923,0.00529867,0.01198834,0.24859676,0.27058923,0.00529867,0.01198834,0.23986285,0.26056742,0.0046,0.0126
+[H]OC([H])([H])C([H])([H])OC([H])(C([H])=O)C([H])([H])[H],0.16113985,0.24681075,9.897e-05,0.00921457,0.15667176,0.21694087,3.96e-05,0.00665155,0.15667176,0.21694087,3.96e-05,0.00665155,0.15622138,0.23823485,0.0001,0.009
+[H]c1nc(C([H])([H])[H])c(OC([H])([H])[H])n1[H],0.23118702,0.23274012,0.05398508,0.09152634,0.23539183,0.2407274,0.15986061,0.00416,0.23539183,0.2407274,0.15986061,0.00416,0.22678744,0.23081149,0.0269,0.1553
+[H]N(C(=O)C(=O)N([H])C([H])([H])[H])C([H])([H])[H],0.16705993,0.22187157,1.925e-05,0.0,0.16274738,0.22009122,0.0003101,0.0,0.16274738,0.22009122,0.0003101,0.0,0.16733805,0.22424438,0.0,0.0
+[H]C(=O)N([H])C1([H])C(=O)N([H])C1([H])[H],0.21331766,0.2244802,0.00144632,0.00098323,0.20862451,0.21967863,0.00177721,0.00118863,0.20862451,0.21967863,0.00177721,0.00118863,0.20783948,0.21858866,0.0014,0.0007
+[H]C([H])([H])C1([H])N2C([H])([H])C3(C([H])([H])[H])C2([H])C13[H],0.24140985,0.25116053,0.01220698,0.00594352,0.25972439,0.26906541,0.00578643,0.00912248,0.25972439,0.26906541,0.00578643,0.00912248,0.25264426,0.2640733,0.0121,0.0062
+[H]OC([H])([H])C1(C([H])([H])[H])OC1(C([H])([H])[H])C([H])([H])[H],0.27555273,0.28453761,0.010603,0.02506201,0.28769878,0.29953814,0.00690291,0.0084355,0.28769878,0.29953814,0.00690291,0.0084355,0.2791589,0.30126362,0.0016,0.0443
+[H]C([H])([H])OC1([H])C(=O)OC1([H])C([H])([H])[H],0.20657506,0.26838157,0.00150907,0.01406085,0.19820086,0.25971581,0.00255644,0.00350897,0.19820086,0.25971581,0.00255644,0.00350897,0.20132383,0.26779968,0.0013,0.0074
+[H]C1=C(C([H])([H])[H])C([H])([H])OC([H])([H])C1([H])C([H])([H])[H],0.24334026,0.26552299,0.01087023,0.25971888,0.23338014,0.25591037,0.00894724,0.36957169,0.23338014,0.25591037,0.00894724,0.36957169,0.24861286,0.25082517,0.008,0.3268
+[H]C#CC([H])(C([H])=O)C([H])([H])C#N,0.16211221,0.25906255,0.00177693,0.00104313,0.15470663,0.21732652,0.00294483,0.0016569,0.15470663,0.21732652,0.00294483,0.0016569,0.15604866,0.22821331,0.0019,0.0011
+[H]c1nc([H])c(F)nc1[H],0.18578432,0.25368228,0.0929668,0.13357758,0.15682942,0.18974998,0.00481098,3.88e-06,0.15682942,0.18974998,0.00481098,3.88e-06,0.16375499,0.19438556,0.0047,0.1171
+[H]OC([H])([H])C([H])([H])C#CC([H])(C([H])([H])[H])C([H])([H])[H],0.26771284,0.27845088,0.00088341,0.02331196,0.24334912,0.25358455,0.00025117,0.01239146,0.24334912,0.25358455,0.00025117,0.01239146,0.24056843,0.24968227,0.0003,0.0117
+[H]C([H])([H])C1([H])C2([H])OC1([H])C1([H])C([H])([H])C21[H],0.25775366,0.27215974,0.00748136,0.00786806,0.28650374,0.29135551,0.00174073,0.00278253,0.28650374,0.29135551,0.00174073,0.00278253,0.27901925,0.29144052,0.0046,0.0046
+[H]C(=O)C([H])(C([H])=O)C([H])([H])[H],0.15095234,0.16424539,0.00227284,0.00031228,0.1437306,0.15789284,0.00302564,0.00029207,0.1437306,0.15789284,0.00302564,0.00029207,0.14660408,0.15855496,0.0013,0.0002
+[H]c1nn([H])c([H])c1N(C([H])([H])[H])C([H])([H])[H],0.1955801,0.20965007,0.07258065,0.03649686,0.19960855,0.22393244,0.06999359,0.02058809,0.19960855,0.22393244,0.06999359,0.02058809,0.20198532,0.2139509,0.0871,0.0343
+[H]c1nn2c(c1[H])C([H])([H])C2([H])C([H])([H])[H],0.23773018,0.2615225,0.05805989,0.01986802,0.24753054,0.25591733,0.06105759,0.00795179,0.24753054,0.25591733,0.06105759,0.00795179,0.24434994,0.25220695,0.0792,0.0416
+[H]C#CC1(C([H])([H])[H])C([H])([H])C1([H])O[H],0.25685469,0.2671801,0.00036866,0.04722067,0.23673193,0.24985218,9.886e-05,0.0331156,0.23673193,0.24985218,9.886e-05,0.0331156,0.23158322,0.24373623,0.0,0.0284
+[H]C#CC([H])(O[H])C([H])([H])OC([H])([H])C([H])([H])[H],0.2607314,0.27376819,0.00146837,0.01199821,0.23850907,0.25431406,0.00030076,0.00446714,0.23850907,0.25431406,0.00030076,0.00446714,0.23299807,0.24754346,0.0001,0.0047
+[H]OC1([H])C2=C([H])C([H])([H])OC2([H])C1([H])[H],0.21347988,0.24075256,0.05122783,0.13701734,0.20667924,0.23049443,0.06087821,0.13869017,0.20667924,0.23049443,0.06087821,0.13869017,0.21757438,0.23911316,0.1413,0.0779
+[H]c1nc([H])c(C([H])([H])C([H])([H])[H])c([H])c1[H],0.18392171,0.19265101,0.00435721,0.03763142,0.17734754,0.19024329,0.00440384,9.256e-05,0.17734754,0.19024329,0.00440384,9.256e-05,0.18518353,0.2003904,0.0043,0.055
+[H]OC1([H])C2([H])OC([H])([H])C1([H])C([H])([H])C2([H])[H],0.24928895,0.26911789,0.00231195,0.00397991,0.26009368,0.28303163,0.00035837,0.00700923,0.26009368,0.28303163,0.00035837,0.00700923,0.25459933,0.2775897,0.0012,0.0057
+[H]OC1([H])C(=O)N([H])C1(C([H])([H])[H])C([H])([H])[H],0.21436443,0.2617082,0.000864,0.12459398,0.20941986,0.26320491,0.00094207,0.00237123,0.20941986,0.26320491,0.00094207,0.00237123,0.20950055,0.26746894,0.0006,0.0683
+[H]c1nn([H])c(N([H])C([H])([H])[H])c1[H],0.2110429,0.23130918,0.01611185,0.18262907,0.2206971,0.23442186,0.05924127,0.1397227,0.2206971,0.23442186,0.05924127,0.1397227,0.20823638,0.22814349,0.0183,0.1831
+[H]C#CC1([H])OC2([H])C([H])([H])C12[H],0.23063788,0.25560153,0.01821416,0.00166684,0.219668,0.23586324,0.01228191,0.00162862,0.219668,0.23586324,0.01228191,0.00162862,0.22290303,0.23736389,0.0072,0.0109
+[H]c1noc([N+](=O)[O-])c1[H],0.14675428,0.16492489,9.89e-06,0.00061365,0.13968537,0.15523251,1.377e-05,0.00023754,0.13968537,0.15523251,1.377e-05,0.00023754,0.14416393,0.1594149,0.0,0.0005
+[H]N([H])c1nonc1N([H])C([H])([H])[H],0.20072424,0.2220576,0.13148056,0.00816414,0.20339072,0.22987426,0.11781543,0.00015154,0.20339072,0.22987426,0.11781543,0.00015154,0.20668188,0.22405329,0.1407,0.0075
+[H]OC12C([H])([H])C([H])([H])C1(OC([H])([H])[H])C2([H])[H],0.23870908,0.2672574,0.01085276,0.02104541,0.25286181,0.27452619,0.00523165,0.01602561,0.25286181,0.27452619,0.00523165,0.01602561,0.23876772,0.27103362,0.007,0.017
+[H]Oc1nc([H])c([H])nc1C([H])([H])[H],0.17628609,0.23617983,0.1253535,0.1713196,0.16280856,0.1857569,0.00416882,0.13759511,0.16280856,0.1857569,0.00416882,0.13759511,0.1690175,0.18231708,0.0043,0.1531
+[H]c1noc(C([H])([H])[H])n1,0.23124025,0.26674061,0.0056197,0.17610801,0.22178165,0.26000328,0.00520605,0.17806273,0.22178165,0.26000328,0.00520605,0.17806273,0.22984866,0.25503664,0.0048,0.1624
+[H]N1C2([H])C1([H])C1([H])C([H])([H])C21[H],0.22404848,0.25551603,0.00273371,0.00911518,0.23327916,0.24611606,0.00206212,0.00138778,0.23327916,0.24611606,0.00206212,0.00138778,0.22558573,0.24167826,0.0024,0.0004
+[H]C1=C([H])C([H])([H])c2c1c([H])nn2[H],0.19592002,0.23577317,0.08102398,9.244e-05,0.18750145,0.21381349,0.07207862,0.01096829,0.18750145,0.21381349,0.07207862,0.01096829,0.18660572,0.21994471,0.0671,0.0729
+[H]C([H])([H])C([H])([H])OC1([H])C(=O)OC1([H])[H],0.20730519,0.2710897,0.00221776,0.01733474,0.1984437,0.25972098,0.00342448,0.00386416,0.1984437,0.25972098,0.00342448,0.00386416,0.20188242,0.27008182,0.0018,0.0079
+[H]C#CC(=NO[H])C([H])([H])C([H])([H])[H],0.20876882,0.21889584,0.00224856,0.32757631,0.19321095,0.2040866,0.00077693,0.00529164,0.19321095,0.2040866,0.00077693,0.00529164,0.19920707,0.20623721,0.0004,0.1936
+[H]C#Cc1nn([H])c(C([H])([H])[H])c1[H],0.22215232,0.23583454,0.12901217,0.13424666,0.21634329,0.21793236,0.20701989,0.00034537,0.21634329,0.21793236,0.20701989,0.00034537,0.21335556,0.21857396,0.2034,0.0002
+[H]N1C2([H])C([H])([H])C3([H])C1(C#N)C23[H],0.22173181,0.2427734,0.003791,0.01768551,0.20710446,0.22866072,0.00267263,0.02557286,0.20710446,0.22866072,0.00267263,0.02557286,0.21683204,0.24222215,0.0027,0.0359
+[H]C#CC1(O[H])C([H])([H])OC([H])([H])C1([H])[H],0.26245487,0.26526839,0.00391385,0.00968362,0.24123923,0.24948245,0.00114991,0.00459555,0.24123923,0.24948245,0.00114991,0.00459555,0.2357065,0.24853201,0.0006,0.0016
+[H]C#CC1([H])C(=O)OC1([H])C([H])([H])[H],0.2253443,0.25693835,0.00263123,0.00706088,0.21580701,0.23607175,0.00502367,0.00243003,0.21580701,0.23607175,0.00502367,0.00243003,0.21689084,0.23267835,0.0028,0.0012
+[H]C(=O)OC([H])([H])C([H])([H])C#CC([H])([H])[H],0.21891498,0.26980624,0.00120594,0.00037629,0.21330731,0.24266283,0.0013991,2.688e-05,0.21330731,0.24266283,0.0013991,2.688e-05,0.21105138,0.24098738,0.0012,0.0
+[H]OC([H])([H])C1([H])C2([H])C([H])([H])C1([H])C2([H])O[H],0.26535505,0.26635885,0.01020913,0.00362873,0.27704728,0.2779999,0.0007074,0.00400448,0.27704728,0.2779999,0.0007074,0.00400448,0.26555798,0.26750936,0.0064,0.0031
+[H]C([H])([H])C(=O)C1(C#N)OC1([H])[H],0.16633391,0.25197944,0.00030906,0.010259,0.16034216,0.23566474,0.00021388,0.00641038,0.16034216,0.23566474,0.00021388,0.00641038,0.16256064,0.25084722,0.0002,0.0107
+[H]C1=C([H])C2([H])OC([H])([H])C([H])([H])C2([H])C1([H])[H],0.23975049,0.26958458,0.00931795,0.00368405,0.22740401,0.26921765,0.00504777,0.21153422,0.22740401,0.26921765,0.00504777,0.21153422,0.24570599,0.2626658,0.0059,0.2291
+[H]C(=O)C(=O)N([H])C([H])([H])C([H])=O,0.12959003,0.16095809,0.00013813,0.00125534,0.11999212,0.15390749,3.645e-05,0.00722518,0.11999212,0.15390749,3.645e-05,0.00722518,0.12539605,0.15513728,0.0001,0.001
+[H]C1([H])OC([H])([H])C([H])(C([H])([H])C([H])([H])C([H])([H])[H])O1,0.27835802,0.29505896,0.0257427,0.02272572,0.28925058,0.30812681,0.02872531,0.0332313,0.28925058,0.30812681,0.02872531,0.0332313,0.28530339,0.30071238,0.0256,0.0163
+[H]OC([H])([H])C([H])([H])c1nonc1[H],0.23524429,0.28094494,0.05800431,0.06435729,0.21734462,0.21853083,0.00014471,0.00305111,0.21734462,0.21853083,0.00014471,0.00305111,0.22124564,0.24403757,0.0002,0.0705
+[H]C([H])([H])C([H])([H])C1(C([H])([H])[H])OC(=O)C1([H])[H],0.22570497,0.28594271,0.00044389,0.12586849,0.21871918,0.29344474,0.00082627,0.0682781,0.21871918,0.29344474,0.00082627,0.0682781,0.21837552,0.29514486,0.0005,0.1019
+[H]C([H])([H])C([H])(C([H])([H])[H])C1([H])C([H])([H])OC([H])([H])C1([H])[H],0.26288607,0.29022531,0.01740134,0.00063726,0.27407034,0.29273249,0.01843894,0.00261484,0.27407034,0.29273249,0.01843894,0.00261484,0.27131292,0.2967802,0.0195,0.0019
+[H]N=C1OC2([H])C1([H])OC([H])([H])C2([H])[H],0.23730412,0.26454251,0.00840929,0.06518578,0.22718595,0.2557596,0.0088512,0.00278311,0.22718595,0.2557596,0.0088512,0.00278311,0.23122676,0.26429012,0.0064,0.0123
+[H]C([H])([H])C1([H])C([H])([H])C2([H])C([H])(C([H])([H])[H])C([H])([H])C12[H],0.28116514,0.292788,0.00024139,0.01528961,0.28927894,0.30421397,0.00029629,0.0146868,0.28927894,0.30421397,0.00029629,0.0146868,0.28353207,0.29817668,0.0002,0.015
+[H]c1c(N([H])[H])nn(C([H])([H])[H])c1N([H])[H],0.21027638,0.22052869,0.00973322,0.03062443,0.21594102,0.22482023,0.03077688,0.07634377,0.21594102,0.22482023,0.03077688,0.07634377,0.2108272,0.22120889,0.0103,0.0072
+[H]C1([H])N2C([H])([H])C2([H])C2([H])OC1([H])C2([H])[H],0.24437525,0.25114137,0.01185608,0.00399147,0.25501668,0.26162572,0.0118856,0.01141187,0.25501668,0.26162572,0.0118856,0.01141187,0.25543721,0.26064092,0.0101,0.0027
+[H]C([H])([H])C1([H])C([H])([H])C([H])([H])C12C([H])([H])C2([H])[H],0.29570644,0.30482904,0.02063257,0.02256879,0.30388014,0.3128131,0.04207763,0.01819082,0.30388014,0.3128131,0.04207763,0.01819082,0.29470387,0.30322236,0.0216,0.0137
+[H]C(=O)C1([H])OC([H])([H])C([H])([H])C1=O,0.15195156,0.16371221,0.00470585,0.00016119,0.14416067,0.15835188,0.00636108,0.00036896,0.14416067,0.15835188,0.00636108,0.00036896,0.1485665,0.15941122,0.0031,0.0002
+[H]C1=C([H])N([H])C([H])([H])C([H])([H])C([H])([H])C1=O,0.14024398,0.17486621,0.00156262,0.03368005,0.13305047,0.15704843,0.0015406,0.01942013,0.13305047,0.15704843,0.0015406,0.01942013,0.14121663,0.17201992,0.0014,0.0287
+[H]C#CC([H])([H])C(=O)C([H])([H])C#C[H],0.17414544,0.26815797,8.68e-06,3.117e-05,0.16809891,0.22673899,7.15e-06,0.01155978,0.16809891,0.22673899,7.15e-06,0.01155978,0.16863898,0.23955783,0.0,0.0
+[H]OC12C([H])([H])C3([H])C1([H])C([H])([H])C32O[H],0.23591791,0.26992343,0.00460246,0.00607377,0.24851403,0.28629533,0.00194818,0.0004526,0.24851403,0.28629533,0.00194818,0.0004526,0.23642678,0.27023984,0.0036,0.0039
+[H]N1C(=O)C([H])(C(=O)C([H])([H])[H])C1([H])[H],0.16948502,0.22285035,0.00159046,0.01736483,0.16520335,0.21356112,0.00171797,0.02850764,0.16520335,0.21356112,0.00171797,0.02850764,0.16631275,0.2180852,0.0009,0.0108
+[H]C([H])([H])C([H])([H])C1([H])C([H])([H])C2([H])OC([H])([H])C21[H],0.25333536,0.26519167,0.0025019,0.01139303,0.26845613,0.27617564,0.00339187,0.01006268,0.26845613,0.27617564,0.00339187,0.01006268,0.26239386,0.27794617,0.001,0.0172
+[H]OC([H])([H])C(=O)N([H])C([H])([H])C([H])=O,0.16107116,0.21454942,0.00082795,0.00058024,0.15469979,0.20141467,0.00096345,0.00306533,0.15469979,0.20141467,0.00096345,0.00306533,0.15531367,0.2112241,0.0006,0.0006
+[H]C1=C(C#N)C([H])([H])C([H])([H])C1([H])[H],0.24047516,0.26450075,0.36159186,0.00703654,0.22015189,0.23315772,0.29360174,0.0098758,0.22015189,0.23315772,0.29360174,0.0098758,0.21907375,0.23844065,0.3102,0.0054
+[H]OC1([H])C([H])([H])C1([H])OC([H])(C([H])([H])[H])C([H])([H])[H],0.25362986,0.26796654,0.00813634,0.01320089,0.25497261,0.27394741,0.0044848,0.00710644,0.25497261,0.27394741,0.0044848,0.00710644,0.25634492,0.2694828,0.005,0.0086
+[H]C([H])([H])C1(C([H])([H])C2([H])OC2([H])[H])OC1([H])[H],0.28634837,0.29075856,0.00926247,0.00903895,0.29648922,0.3013562,0.00506373,0.00424398,0.29648922,0.3013562,0.00506373,0.00424398,0.29770996,0.29860664,0.0058,0.0048
+[H]C#CC([H])(OC([H])([H])[H])C1([H])N([H])C1([H])[H],0.25810626,0.26248854,0.01443436,0.00237683,0.23948354,0.24567753,0.00011669,0.01886794,0.23948354,0.24567753,0.00011669,0.01886794,0.23411525,0.24847321,0.0005,0.0014
+[H]N=c1c(C([H])([H])[H])noc([H])c1[H],0.18694817,0.20519497,0.12423422,0.21319599,0.16958865,0.18494544,0.00052343,0.06057214,0.16958865,0.18494544,0.00052343,0.06057214,0.17816073,0.1892186,0.0003,0.1079
+[H]C1([H])C2([H])OC3(C([H])([H])C3([H])[H])C([H])([H])C12[H],0.25095566,0.26178357,0.01590571,0.01552061,0.26046679,0.27071992,0.00848419,0.01726794,0.26046679,0.27071992,0.00848419,0.01726794,0.26031385,0.27050443,0.0106,0.0176
+[H]OC(C([H])([H])[H])(C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])C1([H])[H],0.26429157,0.29906064,0.01252057,0.00712342,0.27551743,0.29845165,0.00485644,0.00517368,0.27551743,0.29845165,0.00485644,0.00517368,0.26747261,0.29827957,0.0077,0.0066
+[H]C(=O)C([H])(C([H])([H])[H])C1([H])C([H])([H])OC1([H])[H],0.1591773,0.24868088,0.00054525,0.00194675,0.15373038,0.20349692,0.00060235,0.00151751,0.15373038,0.20349692,0.00060235,0.00151751,0.15439862,0.244971,0.0004,0.0034
+[H]OC([H])([H])C(=O)C(=O)N([H])[H],0.13142678,0.20185454,2.574e-05,0.00013561,0.12419387,0.19187325,7.61e-06,0.0146134,0.12419387,0.19187325,7.61e-06,0.0146134,0.12941642,0.19874403,0.0,0.0001
+[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C2(C([H])([H])[H])C([H])([H])C12[H],0.27011959,0.28783736,0.02958712,0.008915,0.2806078,0.30287799,0.02022327,0.00552661,0.2806078,0.30287799,0.02022327,0.00552661,0.27248522,0.29122738,0.0213,0.0111
+[H]C1([H])OC2([H])C([H])([H])N(C1([H])[H])C2([H])[H],0.2310924,0.25009696,0.00140147,0.00208253,0.24148171,0.26660805,0.00201204,0.01307401,0.24148171,0.26660805,0.00201204,0.01307401,0.23941451,0.25871158,0.001,0.0009
+[H]C1=C(C#N)N([H])C(=O)C1([H])[H],0.1883253,0.19209052,0.11862796,0.00030063,0.17948183,0.1797144,0.11339103,0.00035105,0.17948183,0.1797144,0.11339103,0.00035105,0.18219213,0.19405481,0.1238,0.0004
+[H]C1=C([H])C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])=C1[H],0.19662005,0.24104179,0.32519152,0.0222605,0.18406748,0.239289,0.30846993,0.01194814,0.18406748,0.239289,0.30846993,0.01194814,0.18262577,0.23229984,0.2915,0.0143
+[H]c1nc([H])c(C2([H])OC2([H])[H])o1,0.23364522,0.2389771,0.2971837,0.00419629,0.22344805,0.22786944,0.26564673,0.01144512,0.22344805,0.22786944,0.26564673,0.01144512,0.2217932,0.23732347,0.2972,0.0031
+[H]C12OC([H])(C1=O)C2([H])C#N,0.18811702,0.21755772,3.212e-05,0.02269351,0.18089873,0.21725481,5.81e-06,0.00580992,0.18089873,0.21725481,5.81e-06,0.00580992,0.17990632,0.22815451,0.0,0.0067
+[H]C1([H])C2([H])N3C1([H])C1([H])C3([H])C1([H])C2([H])[H],0.2396521,0.25146286,0.00689629,0.02348908,0.26019596,0.26710778,0.0092517,0.00408212,0.26019596,0.26710778,0.0092517,0.00408212,0.25083252,0.26579317,0.0072,0.0109
+[H]N=c1nc(N([H])[H])onc1[H],0.18641439,0.19358406,0.00022059,0.09219461,0.17243731,0.18075852,0.0001335,0.05063784,0.17243731,0.18075852,0.0001335,0.05063784,0.18379073,0.19198215,0.0001,0.0913
+[H]N1C2([H])C([H])([H])N3C([H])([H])C3([H])C12[H],0.24690939,0.25091461,0.00636743,0.00223891,0.24994371,0.25849844,0.00741345,0.01392691,0.24994371,0.25849844,0.00741345,0.01392691,0.24967124,0.25872628,0.0049,0.0026
+[H]C(=O)[c-]1oc(=[N+]([H])[H])c([H])c1[H],0.15110166,0.16908016,0.00019052,0.45588323,0.14169426,0.17120075,0.00013245,0.42214209,0.14169426,0.17120075,0.00013245,0.42214209,0.14950361,0.16963121,0.0002,0.4259
+[H]OC([H])([H])C([H])([H])C([H])(N([H])C([H])=O)C([H])([H])[H],0.21571191,0.2603652,0.00076038,0.06077808,0.21225424,0.27051343,0.00107162,0.07655341,0.21225424,0.27051343,0.00107162,0.07655341,0.21080516,0.26140898,0.0009,0.0129
+[H]c1nc([H])c([H])c(C([H])([H])[H])n1,0.20272327,0.25354037,0.03594647,0.0414739,0.16200697,0.1740826,0.00503618,0.00014729,0.16200697,0.1740826,0.00503618,0.00014729,0.17109016,0.18359595,0.0049,0.0002
+[H]C([H])([H])C([H])([H])C1([H])OC1([H])C([H])(C([H])([H])[H])C([H])([H])[H],0.28639249,0.29299038,0.04059607,0.01888197,0.2997091,0.30721124,0.0042505,0.01355047,0.2997091,0.30721124,0.0042505,0.01355047,0.30398307,0.30611453,0.0223,0.0147
+[H]C1([H])C([H])([H])C2([H])N3C1([H])C1([H])C3([H])C21[H],0.24069154,0.26230764,0.00632415,0.0018268,0.25897498,0.27475052,0.00264663,0.00943128,0.25897498,0.27475052,0.00264663,0.00943128,0.25523141,0.27396622,0.0067,0.0027
+[H]C1([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.16251247,0.26256219,1.73e-05,0.01659931,0.15706544,0.27511692,5.4e-07,0.00145279,0.15706544,0.27511692,5.4e-07,0.00145279,0.15934507,0.27344806,0.0,0.011
+[H]C(=O)C1([H])OC([H])([H])C([H])(C([H])([H])[H])O1,0.15585464,0.24489142,2.309e-05,0.00087338,0.14595176,0.21929054,6.018e-05,0.00162865,0.14595176,0.21929054,6.018e-05,0.00162865,0.14938601,0.23562932,0.0,0.0007
+[H]OC([H])(C([H])([H])[H])C([H])([H])C([H])(C#N)C([H])([H])[H],0.27043583,0.31452652,0.02118219,0.00081927,0.27855413,0.28592939,0.01637503,0.00046463,0.27855413,0.28592939,0.01637503,0.00046463,0.27148197,0.28185998,0.0164,0.0001
+[H]Oc1nn([H])nc1OC([H])([H])[H],0.20516593,0.23439319,0.13238926,0.00203428,0.21245387,0.24491735,0.13519873,0.00097269,0.21245387,0.24491735,0.13519873,0.00097269,0.21058466,0.23395723,0.1441,0.0018
+[H]C([H])([H])C1([H])C([H])([H])C2([H])C([H])(C([H])([H])[H])C12C([H])([H])[H],0.26288344,0.28579953,0.00025362,0.01418084,0.27300902,0.29347154,0.00018351,0.00777548,0.27300902,0.29347154,0.00018351,0.00777548,0.26498101,0.28610085,0.0002,0.0093
+[H]C([H])([H])C([H])([H])C([H])(C#N)C([H])([H])C#N,0.31219012,0.31368712,7.029e-05,1.055e-05,0.28238798,0.28417767,7.55e-06,5.879e-05,0.28238798,0.28417767,7.55e-06,5.879e-05,0.27842391,0.27969544,0.0,0.0
+[H]OC1(C([H])=O)C([H])([H])C2([H])C([H])([H])C12[H],0.17057596,0.2306144,6.121e-05,0.06753399,0.16595371,0.20205738,1.924e-05,0.03394322,0.16595371,0.20205738,1.924e-05,0.03394322,0.16641565,0.22297286,0.0,0.0524
+[H]C1=C([H])C2([H])C(=O)C1([H])OC2([H])[H],0.16722771,0.19056607,0.00035425,0.01002444,0.16153643,0.18880113,0.00013046,0.0047274,0.16153643,0.18880113,0.00013046,0.0047274,0.1647656,0.20145245,0.0001,0.0044
+[H]OC1([H])C([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C1([H])C([H])([H])[H],0.25785439,0.28046637,0.00747493,0.00649883,0.26244404,0.28470317,0.00426925,0.00725091,0.26244404,0.28470317,0.00426925,0.00725091,0.26025505,0.28147411,0.0049,0.0069
+[H]C1=C([H])C2(C([H])([H])C1([H])[H])C([H])([H])C2([H])C([H])([H])[H],0.24619983,0.25778802,0.3453934,0.01336382,0.23691284,0.26302981,0.32463224,0.00280047,0.23691284,0.26302981,0.32463224,0.00280047,0.23641209,0.2533131,0.3377,0.0066
+[H]N=c1nc([H])onc1N([H])[H],0.19037081,0.19235956,0.17315746,0.00097221,0.18256852,0.18297366,0.0005907,0.07514116,0.18256852,0.18297366,0.0005907,0.07514116,0.19049013,0.19358075,0.0008,0.1506
+[H]C1([H])C([H])([H])C12OC1(C([H])([H])C1([H])[H])C2([H])[H],0.24780763,0.25380004,0.01008118,0.0,0.24808307,0.27168973,0.00191631,4.6e-07,0.24808307,0.27168973,0.00191631,4.6e-07,0.2547794,0.26450694,0.0045,0.0
+[H]c1noc(C([H])([H])C([H])([H])C([H])([H])[H])n1,0.23032406,0.26345222,0.00548818,0.24215919,0.22138123,0.25648767,0.00504898,0.23007945,0.22138123,0.25648767,0.00504898,0.23007945,0.22964653,0.25273246,0.0048,0.2037
+[H]C1([H])C([H])([H])C([H])([H])C2([H])C([H])([H])C([H])([H])C2([H])C1([H])[H],0.29828298,0.30778881,0.00451321,0.02731633,0.30451519,0.31306665,0.00505552,0.02945959,0.30451519,0.31306665,0.00505552,0.02945959,0.29728367,0.3062652,0.0055,0.0253
+[H]C#CC([H])([H])C([H])(C([H])([H])O[H])C([H])([H])C([H])([H])[H],0.26455049,0.27037924,0.00059922,2.039e-05,0.24857796,0.2601015,1.43e-05,0.00518832,0.24857796,0.2601015,1.43e-05,0.00518832,0.24185466,0.25171818,0.0,0.0028
+[H]N=C1OC([H])([H])OC12C([H])([H])C2([H])[H],0.24827245,0.26223691,0.02752721,0.1034197,0.23959218,0.25064155,0.03053984,0.07333716,0.23959218,0.25064155,0.03053984,0.07333716,0.24261537,0.260086,0.0153,0.1162
+[H]OC([H])([H])C#CC(=O)N([H])[H],0.19178711,0.24664129,0.00011077,0.03522133,0.18177382,0.2214589,0.00031568,0.04912673,0.18177382,0.2214589,0.00031568,0.04912673,0.18730396,0.22139999,0.0001,0.0036
+[H]ON=C1C(C([H])([H])[H])=C([H])N([H])C1([H])[H],0.17492715,0.20720746,0.2706799,0.01767255,0.17693887,0.20963848,0.25389561,0.00989702,0.17693887,0.20963848,0.25389561,0.00989702,0.17522078,0.20621149,0.2592,0.0186
+[H]OC12C([H])([H])C1([H])C1([H])N([H])C12[H],0.22644703,0.24780269,0.00221812,0.00364009,0.23545763,0.24772257,0.0014575,0.00081903,0.23545763,0.24772257,0.0014575,0.00081903,0.22819126,0.24664677,0.0022,0.0027
+[H]N([H])C(=O)C12OC1([H])C([H])([H])C2([H])[H],0.20480943,0.25102661,0.00043633,0.09551064,0.19989679,0.24833843,0.00034919,0.09592524,0.19989679,0.24833843,0.00034919,0.09592524,0.2030731,0.25563566,0.0002,0.1155
+[H]C([H])([H])C12C([H])([H])N3C1([H])C([H])([H])C32[H],0.25071449,0.25578657,0.03108525,0.00739865,0.27537691,0.28092648,0.01035933,0.00432393,0.27537691,0.28092648,0.01035933,0.00432393,0.26576745,0.26908224,0.0261,0.0047
+[H]c1nc(C([H])([H])[H])nc([H])c1C([H])([H])[H],0.15767041,0.17750113,0.00469367,1.46e-05,0.15576353,0.17328444,0.00462216,2.344e-05,0.15576353,0.17328444,0.00462216,2.344e-05,0.16313393,0.18448896,0.0046,0.0
+[H]C#CC12OC1([H])C1([H])C([H])([H])C21[H],0.22310467,0.23271119,0.05808207,0.01581861,0.20904113,0.21945782,0.02689302,0.04030319,0.20904113,0.21945782,0.02689302,0.04030319,0.21031271,0.22115377,0.0209,0.0379
+[H]C([H])([H])C([H])([H])OC12C([H])([H])C([H])([H])C1([H])C2([H])[H],0.27041372,0.28421221,0.00241401,0.03442753,0.28656919,0.29567113,0.00530962,0.00707338,0.28656919,0.29567113,0.00530962,0.00707338,0.27811889,0.28820291,0.0047,0.0195
+[H]C#CC1([H])C([H])=C([H])C([H])([H])C1([H])C([H])([H])[H],0.26405417,0.27079852,0.00191857,0.13812826,0.23698988,0.24424082,0.00056066,0.0527634,0.23698988,0.24424082,0.00056066,0.0527634,0.23712502,0.24561044,0.0013,0.0411
+[H]N([H])C(C(C#N)=N[O-])=[N+]([H])[H],0.082855,0.16454747,0.00057519,0.32362297,0.07471807,0.16653056,0.00048421,0.00373071,0.07471807,0.16653056,0.00048421,0.00373071,0.07887508,0.17387576,0.0005,0.2812
+[H]OC1([H])C([H])=C([H])C2([H])N([H])C2([H])C1([H])[H],0.22951376,0.25582063,0.0102527,0.04064361,0.21220797,0.24104694,0.00703374,0.0162982,0.21220797,0.24104694,0.00703374,0.0162982,0.22698221,0.24946912,0.0248,0.1927
+[H]N=C1N([H])C(=O)N2C([H])([H])C12[H],0.21358143,0.23782686,0.00440278,0.03442176,0.20324095,0.22783559,0.00392343,0.01874769,0.20324095,0.22783559,0.00392343,0.01874769,0.21131965,0.23198012,0.0032,0.0075
+[H]OC([H])(C#N)C1(C([H])([H])[H])N([H])C1([H])[H],0.27292264,0.28963658,0.02043311,0.00280219,0.26762122,0.27894302,0.003719,0.0010135,0.26762122,0.27894302,0.003719,0.0010135,0.2721802,0.2752157,0.0159,0.0012
+[H]N1C([H])([H])C1([H])C([H])([H])C#CC([H])([H])C([H])([H])[H],0.26073192,0.26763008,0.00761937,7.409e-05,0.24179564,0.25063253,5.889e-05,0.00076381,0.24179564,0.25063253,5.889e-05,0.00076381,0.23985182,0.24783745,0.0001,0.0008
+[H]OC1([H])C2([H])OC([H])(C([H])([H])[H])C12[H],0.24666439,0.26188759,0.00365132,0.01571033,0.25812427,0.27486418,0.00266549,0.02490151,0.25812427,0.27486418,0.00266549,0.02490151,0.25171818,0.27098218,0.004,0.0151
+[H]OC1([H])C([H])([H])C2(C([H])([H])C([H])([H])[H])N([H])C12[H],0.2587494,0.28042201,0.0194648,0.02104415,0.27115067,0.28717918,0.01400451,0.00330489,0.27115067,0.28717918,0.01400451,0.00330489,0.25955681,0.28219072,0.0108,0.0189
+[H]OC1([H])c2c([H])c([H])c([H])n2C1([H])[H],0.22431388,0.23648724,0.0522684,0.11490715,0.22769275,0.23959637,0.10878751,0.05159411,0.22769275,0.23959637,0.10878751,0.05159411,0.22159843,0.23488699,0.1359,0.0222
+[H]N=C1N([H])C(OC([H])([H])[H])=NC1([H])[H],0.23443011,0.24091293,0.01063039,-1.7e-07,0.22437423,0.22965382,0.01002473,0.1199659,0.22437423,0.22965382,0.01002473,0.1199659,0.22973841,0.23112386,0.0085,0.1475
+[H]C1=C([H])C([H])(OC([H])([H])[H])C([H])([H])C1([H])[H],0.24709863,0.27560867,0.00908638,0.30588691,0.23212712,0.2624596,0.00535079,0.27496688,0.23212712,0.2624596,0.00535079,0.27496688,0.24988439,0.25904232,0.0197,0.28
+[H]N=c1oc(C([H])([H])[H])c([H])c([H])c1[H],0.16089559,0.20416089,0.15092305,0.00120156,0.15392439,0.18933443,0.13289418,0.00148511,0.15392439,0.18933443,0.13289418,0.00148511,0.15621036,0.20937928,0.1558,0.0014
+[H]OC1([H])C2([H])C3([H])C([H])([H])C3([H])C12O[H],0.23241675,0.24234335,0.01658553,0.02767672,0.24085249,0.25047654,0.01217414,0.00352814,0.24085249,0.25047654,0.01217414,0.00352814,0.23422183,0.2436076,0.0119,0.0234
+[H]C([H])([H])C1([H])OC([H])([H])C12C([H])([H])C2([H])[H],0.25880184,0.27386231,0.001804,0.03832322,0.2726406,0.28764434,0.00362026,0.03409545,0.2726406,0.28764434,0.00362026,0.03409545,0.26608349,0.28276033,0.0011,0.0386
+[H]N1C(=O)C([H])([H])C12C([H])([H])C2([H])C([H])([H])[H],0.2263995,0.25302,0.00052421,0.0123691,0.22146282,0.26173125,0.00104719,0.10012655,0.22146282,0.26173125,0.00104719,0.10012655,0.21991164,0.25464343,0.0006,0.0071
+[H]c1c(F)c([H])n([H])c(=O)c1[H],0.15454285,0.16658518,0.10857874,1.084e-05,0.15691653,0.16556157,0.10229771,4.977e-05,0.15691653,0.16556157,0.10229771,4.977e-05,0.15751128,0.18275807,0.1106,0.0
+[H]OC([H])([H])C1(C([H])([H])[H])OC([H])([H])C([H])([H])C1([H])[H],0.26094368,0.28499896,0.00604454,0.00540658,0.27325176,0.29590242,0.008105,0.00517559,0.27325176,0.29590242,0.008105,0.00517559,0.27162896,0.28891585,0.0035,0.0007
+[H]C#CC([H])([H])C#CC1([H])OC1([H])[H],0.24853775,0.26716665,0.0207801,0.00554055,0.22279548,0.24096453,0.01190835,0.00576108,0.22279548,0.24096453,0.01190835,0.00576108,0.22184098,0.23905804,0.0102,0.0039
+[H]C1([H])C(=O)C([H])([H])C2([H])N1C2([H])C([H])([H])[H],0.15639929,0.21352909,0.00025657,0.00260642,0.15066703,0.19470493,0.00073322,0.00366512,0.15066703,0.19470493,0.00073322,0.00366512,0.15470364,0.21525917,0.0003,0.0036
+[H]c1nc(F)nnc1C([H])([H])[H],0.12140998,0.18494823,0.00559053,0.0674013,0.11386574,0.16192385,0.00510876,2.32e-05,0.11386574,0.16192385,0.00510876,2.32e-05,0.12375335,0.17598149,0.0052,0.0001
+[H]C1=C([H])C2(N([H])C2([H])[H])C([H])([H])C1=O,0.14521016,0.20196054,0.00020524,0.129631,0.13901604,0.17894751,0.0001679,0.05212792,0.13901604,0.17894751,0.0001679,0.05212792,0.14664818,0.20079464,0.0002,0.1569
+[H]C(=O)c1nonc1C([H])([H])[H],0.13977204,0.21172353,0.00017345,0.11128623,0.13021508,0.19123148,9.434e-05,0.00115198,0.13021508,0.19123148,9.434e-05,0.00115198,0.13451356,0.19792452,0.0002,0.0013
+[H]C([H])([H])C([H])(C([H])([H])[H])C1([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.32842433,0.32931984,0.0008498,0.03513905,0.33115103,0.33527304,0.00139441,3.176e-05,0.33115103,0.33527304,0.00139441,3.176e-05,0.32445612,0.32710942,0.0003,0.0012
+[H]c1nn(C2([H])C([H])([H])C2([H])[H])c([H])c1[H],0.22962157,0.25967973,0.16738052,0.03521271,0.23546749,0.25189732,0.20888238,0.00555079,0.23546749,0.25189732,0.20888238,0.00555079,0.23188457,0.24937725,0.2056,0.0546
+[H]C1=C2C3([H])OC3([H])C2([H])C([H])([H])C1([H])[H],0.22007945,0.23835305,0.00199434,0.08229576,0.21645022,0.23011475,0.00948526,0.07847994,0.21645022,0.23011475,0.00948526,0.07847994,0.22492057,0.23371101,0.1067,0.0491
+[H]C1([H])OC(=O)C([H])([H])C([H])([H])C1([H])[H],0.21174871,0.27579203,0.00100237,0.09788045,0.20632173,0.27972631,0.0010572,0.05553852,0.20632173,0.27972631,0.0010572,0.05553852,0.20737644,0.28070605,0.0008,0.0748
+[H]C([H])([H])C([H])([H])C([H])([H])C1(C#N)C([H])([H])C1([H])[H],0.29167952,0.30788229,0.00234969,0.08002961,0.26610433,0.28465236,0.00100107,0.04875362,0.26610433,0.28465236,0.00100107,0.04875362,0.2640439,0.28119481,0.0008,0.0432
+[H]ON=C1C([H])=C([H])C(=O)C1([H])[H],0.13360347,0.17928083,0.00010164,0.3388103,0.12445526,0.16875162,5.217e-05,0.00128198,0.12445526,0.16875162,5.217e-05,0.00128198,0.13526324,0.1782232,0.0001,0.3489
+[H]C([H])([H])N1C([H])(C([H])([H])[H])C1([H])C1([H])OC1([H])[H],0.24310919,0.25931746,0.00923003,0.01648031,0.24958986,0.26481718,0.00587332,0.07875746,0.24958986,0.26481718,0.00587332,0.07875746,0.24914205,0.26367641,0.0074,0.0172
+[H]C(=O)C([H])([H])OC([H])([H])C([H])([H])C([H])=O,0.16124852,0.16218569,0.00010843,4.58e-05,0.1557587,0.15730555,6.087e-05,1.278e-05,0.1557587,0.15730555,6.087e-05,1.278e-05,0.15588329,0.15691594,0.0001,0.0001
+[H]C([H])([H])C([H])(N1C([H])([H])C1([H])[H])C([H])([H])C#N,0.2540758,0.26848752,0.00404192,0.01612209,0.25117545,0.26624783,0.00088546,0.01990039,0.25117545,0.26624783,0.00088546,0.01990039,0.26070706,0.27212508,0.0003,0.0126
+[H]Oc1nnnc([H])n1,0.12457147,0.15003362,0.00697067,0.00023584,0.11147186,0.14654411,0.00614135,0.00027849,0.11147186,0.14654411,0.00614135,0.00027849,0.12187546,0.15438392,0.0062,0.0001
+[H]N=C1OC([H])([H])OC1([H])[H],0.25071603,0.28431148,0.01034484,0.21488085,0.24151916,0.27291327,0.01029278,0.03468127,0.24151916,0.27291327,0.01029278,0.03468127,0.24280647,0.28374522,0.0078,0.1946
+[H]C#CC1([H])N([H])C1([H])C(=O)N([H])[H],0.2081323,0.25003001,0.00243898,0.00718276,0.20105563,0.23117928,0.00469656,0.00624362,0.20105563,0.23117928,0.00469656,0.00624362,0.20557205,0.22871678,0.0026,0.0043
+[H]C([H])([H])C12OC([H])([H])C([H])(C([H])([H])C1([H])[H])C2([H])[H],0.25128773,0.27660005,0.00249537,0.01514125,0.26695706,0.28835293,0.00291089,0.00319334,0.26695706,0.28835293,0.00291089,0.00319334,0.26648038,0.28947811,0.0022,0.0114
+[H]C([H])([H])C1([H])C([H])(C#N)C2([H])OC21[H],0.27337613,0.28419379,0.03655499,0.02263499,0.2676184,0.27424407,0.02851365,0.00984437,0.2676184,0.27424407,0.02851365,0.00984437,0.2710079,0.27738758,0.0026,0.0359
+[H]C(=O)C1([H])C([H])=C([H])C2([H])OC21[H],0.15682413,0.21193056,0.00101568,0.01079244,0.15070683,0.20328637,0.00132517,0.00957047,0.15070683,0.20328637,0.00132517,0.00957047,0.15248398,0.21918033,0.0007,0.0424
+[H]C#CC(=O)C(=O)OC([H])([H])[H],0.1261035,0.19221934,1.694e-05,2.811e-05,0.11536857,0.16479633,6.733e-05,3.03e-06,0.11536857,0.16479633,6.733e-05,3.03e-06,0.12208126,0.16899545,0.0,0.0
+[H]OC([H])(C1=NC([H])([H])C([H])([H])O1)C([H])([H])[H],0.25860733,0.26180336,0.00505028,0.10412279,0.24801051,0.25208767,0.03375283,0.00580403,0.24801051,0.25208767,0.03375283,0.00580403,0.25412893,0.26075116,0.0038,0.1323
+[H]C(=O)C(C([H])([H])[H])(C([H])([H])[H])C1([H])OC1([H])[H],0.15927279,0.25926169,0.0002472,0.01974317,0.15361208,0.22946972,0.00027862,0.01453103,0.15361208,0.22946972,0.00027862,0.01453103,0.15460074,0.25633389,0.0002,0.0177
+[H]C(=O)c1nc(C([H])([H])[H])c([H])o1,0.14490929,0.18465963,0.00013196,0.28259369,0.1334295,0.18193716,5.748e-05,0.27406905,0.1334295,0.18193716,5.748e-05,0.27406905,0.13919174,0.18255595,0.0001,0.2866
+[H]C#CC12OC([H])([H])C1(C([H])([H])[H])C2([H])[H],0.21253173,0.24605367,0.02029093,0.08034854,0.19927521,0.23092213,0.01304092,0.05893436,0.19927521,0.23092213,0.01304092,0.05893436,0.19970686,0.22997728,0.011,0.0425
+[H]OC([H])([H])C1([H])C2([H])OC([H])([H])OC21[H],0.27297775,0.2805078,0.00296469,0.01201736,0.27970645,0.29051173,0.00208798,0.01416887,0.27970645,0.29051173,0.00208798,0.01416887,0.27670405,0.28398409,0.0015,0.0153
+[H]N1C2([H])C(=O)C3(N([H])C3([H])[H])C12[H],0.16451041,0.20589817,0.00233286,0.01927267,0.15720703,0.19102249,0.00279161,0.01322201,0.15720703,0.19102249,0.00279161,0.01322201,0.16056515,0.20298857,0.0017,0.017
+[H]C#CC1(C([H])([H])[H])OC1([H])C([H])([H])C([H])([H])[H],0.2569173,0.26620365,0.01590361,0.01370287,0.23514651,0.24955782,0.01069477,0.00278332,0.23514651,0.24955782,0.01069477,0.00278332,0.23018675,0.24445284,0.0082,0.0011
+[H]C1=C([H])C2([H])C(=O)C1([H])N2C([H])([H])[H],0.19961684,0.20277642,0.00090696,0.00081729,0.19268368,0.19543207,0.00081385,0.00065509,0.19268368,0.19543207,0.00081385,0.00065509,0.18994991,0.20718535,0.0008,0.0021
+[H]OC([H])([H])c1nnn([H])c1N([H])[H],0.21460862,0.22022319,0.06217711,0.08877361,0.21723361,0.22167108,0.0342393,0.07897708,0.21723361,0.22167108,0.0342393,0.07897708,0.21001504,0.21892308,0.0355,0.0428
+[H]OC12C([H])([H])C3([H])OC([H])(C1([H])[H])C32[H],0.25069509,0.25865437,0.00981051,0.01234212,0.26566571,0.27432392,0.00936458,0.00510932,0.26566571,0.27432392,0.00936458,0.00510932,0.26001618,0.26399613,0.009,0.0061
+[H]N=c1nc([H])c([H])nc([H])c1[H],0.11764137,0.15966569,0.00382417,0.01583242,0.10749599,0.14523109,0.00352677,0.01162525,0.10749599,0.14523109,0.00352677,0.01162525,0.11732222,0.15518138,0.0047,0.0229
+[H]C1=C([H])C2([H])C3([H])OC3([H])C2([H])C1([H])[H],0.2582094,0.27045402,0.04418872,0.13422101,0.24707254,0.2604263,0.0256371,0.18181856,0.24707254,0.2604263,0.0256371,0.18181856,0.25389374,0.2654808,0.1972,0.0161
+[H]N([H])C(=O)C([H])([H])C([H])(C#N)C([H])([H])[H],0.21686595,0.26493068,0.00048939,0.02585689,0.2144676,0.28085497,0.00097612,0.02432002,0.2144676,0.28085497,0.00097612,0.02432002,0.21379288,0.27529287,0.0005,0.0096
+[H]C([H])([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],0.16516923,0.2544673,0.00012605,0.02229808,0.16140535,0.26712994,0.00013062,0.00964369,0.16140535,0.26712994,0.00013062,0.00964369,0.162274,0.26727049,0.0001,0.0157
+[H]C([H])([H])C([H])([H])OC(C#N)(C([H])([H])[H])C([H])([H])[H],0.2796518,0.28801352,1.164e-05,0.00299302,0.26496568,0.2842183,4.487e-05,0.00894083,0.26496568,0.2842183,4.487e-05,0.00894083,0.27436679,0.28905549,0.0,0.0009
+[H]C1=C([H])C23C([H])([H])C([H])([H])C2([H])C1([H])C3([H])[H],0.20564154,0.24113824,0.02774482,0.02621525,0.20046758,0.23524891,0.02424617,0.02693818,0.20046758,0.23524891,0.02424617,0.02693818,0.20312455,0.23730877,0.0347,0.0286
+[H]C(=O)N([H])C1([H])C([H])([H])C([H])([H])C1([H])[H],0.21529947,0.25639878,0.0008877,0.00541169,0.2118155,0.26760071,0.00126461,0.00201024,0.2118155,0.26760071,0.00126461,0.00201024,0.21035681,0.25534901,0.0011,0.0041
+[H]C([H])([H])C1([H])C(=O)C([H])([H])C([H])([H])OC1([H])[H],0.16326586,0.23551599,3.243e-05,0.02644438,0.15868576,0.21959189,2.34e-05,0.02113904,0.15868576,0.21959189,2.34e-05,0.02113904,0.16023441,0.23805111,0.0,0.0237
+[H]C#CC([H])([H])C([H])([H])C1([H])N(C([H])([H])[H])C1([H])[H],0.25523244,0.27128504,0.01824517,0.00087514,0.24971067,0.2523819,3.077e-05,0.00702009,0.24971067,0.2523819,3.077e-05,0.00702009,0.24284322,0.25223267,0.0,0.0024
+[H]OC12C([H])([H])C1([H])OC2(C([H])([H])[H])C([H])([H])[H],0.24125833,0.2621205,0.0161134,0.01086312,0.25785879,0.26927289,0.0126904,0.00835927,0.25785879,0.26927289,0.0126904,0.00835927,0.25151606,0.26814145,0.0118,0.0101
+[H]C([H])([H])C12OC3([H])C1([H])OC([H])([H])C32[H],0.2480009,0.25916706,0.00091391,0.00499507,0.26471666,0.27753447,0.0045241,0.01274107,0.26471666,0.27753447,0.0045241,0.01274107,0.26235711,0.26912266,0.0008,0.0073
+[H]C(=O)C([H])([H])C1([H])OC1([H])[H],0.16015009,0.26653814,0.00042127,0.00897652,0.15429705,0.23049112,0.00044923,0.00595705,0.15429705,0.23049112,0.00044923,0.00595705,0.15476611,0.25992798,0.0003,0.0078
+[H]c1nn([H])nc1C([H])([H])C([H])([H])C([H])([H])[H],0.23199752,0.24527779,0.08117916,4.371e-05,0.23580996,0.24363691,0.00054862,0.10359121,0.23580996,0.24363691,0.00054862,0.10359121,0.2384921,0.23940348,0.0669,0.0525
+[H]N=c1c([H])nc(C([H])([H])[H])nn1[H],0.13322472,0.13806812,0.04746757,0.00427062,0.13072271,0.13138445,0.00307891,0.03970729,0.13072271,0.13138445,0.00307891,0.03970729,0.13619667,0.14088956,0.0498,0.004
+[H]C#CC1([H])C2([H])C3([H])OC2([H])C13[H],0.23907792,0.26371273,0.00011364,6.64e-06,0.24247796,0.25066077,6.17e-06,0.03938303,0.24247796,0.25066077,6.17e-06,0.03938303,0.23764319,0.24606246,0.0,0.0003
+[H]C([H])([H])N1C(=O)C([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.20883573,0.23775845,0.0012087,0.12888016,0.2069171,0.25003605,0.00109375,0.12081798,0.2069171,0.25003605,0.00109375,0.12081798,0.20810775,0.24499305,0.001,0.1014
+[H]C(=O)C1([H])N([H])C1([H])C(=O)C([H])([H])[H],0.15582191,0.163308,0.00035006,0.00107039,0.14612789,0.1573983,0.00016619,0.00238785,0.14612789,0.1573983,0.00016619,0.00238785,0.1513962,0.159606,0.0003,0.0009
+[H]C([H])([H])C(=O)C12OC([H])([H])C1([H])C2([H])[H],0.1639886,0.21267762,0.00035434,0.10194585,0.15971581,0.20515193,0.00033343,0.07953634,0.15971581,0.20515193,0.00033343,0.07953634,0.16263781,0.21576631,0.0002,0.1085
+[H]C1=C([H])N([H])C([H])([H])C([H])(C([H])([H])[H])C1=O,0.14817449,0.1790464,0.0001851,0.23845549,0.14355899,0.18313628,0.00019811,0.19160252,0.14355899,0.18313628,0.00019811,0.19160252,0.15078616,0.18178054,0.0002,0.2127
+[H]C([H])([H])C1([H])OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.26774407,0.28301867,0.01378677,0.02931831,0.27889904,0.29403382,0.005765,0.03045316,0.27889904,0.29403382,0.005765,0.03045316,0.27980936,0.29279658,0.0113,0.0245
+[H]C(=O)C1(C([H])([H])[H])N(C([H])([H])[H])C([H])([H])C1([H])[H],0.14499337,0.19591785,0.0059402,0.03077713,0.13671,0.18069651,0.00641763,0.01711129,0.13671,0.18069651,0.00641763,0.01711129,0.14206554,0.19386739,0.0027,0.0187
+[H]OC([H])([H])C([H])([H])OC1([H])C([H])([H])C([H])([H])C1([H])[H],0.27553845,0.28878311,0.01998334,0.0096163,0.28699839,0.29736214,0.02199577,0.01177979,0.28699839,0.29736214,0.02199577,0.01177979,0.28262436,0.28603837,0.0148,0.0083
+[H]OC1([H])C(=O)C2([H])C([H])([H])C12O[H],0.16191286,0.24134784,0.00013005,0.10790328,0.15457543,0.22893047,0.00032045,0.05899042,0.15457543,0.22893047,0.00032045,0.05899042,0.15797433,0.23842962,0.0002,0.0856
+[H]OC1([H])C([H])([H])C1([H])C(O[H])(C([H])([H])[H])C([H])([H])[H],0.26683657,0.28430998,0.0040685,0.02805498,0.27545777,0.28297529,0.00472605,0.00936592,0.27545777,0.28297529,0.00472605,0.00936592,0.26490751,0.2848036,0.0017,0.02
+[H]N1C([H])(C([H])([H])[H])C12C1([H])OC2([H])C1([H])[H],0.25069381,0.25323019,0.0070556,0.00339959,0.26533621,0.27213729,0.00579177,0.00232187,0.26533621,0.27213729,0.00579177,0.00232187,0.25741432,0.26618271,0.0062,0.0032
+[H]c1nnnc(OC([H])([H])[H])n1,0.12228321,0.15219287,0.00657695,0.00013534,0.11065401,0.14926089,0.00587898,0.00020326,0.11065401,0.14926089,0.00587898,0.00020326,0.12086486,0.15660358,0.0059,0.0
+[H]OC1([H])C([H])(O[H])C([H])(C([H])([H])[H])C1([H])O[H],0.26369025,0.27810927,0.00424346,0.0034531,0.27115412,0.28464646,0.00590153,0.00243784,0.27115412,0.28464646,0.00590153,0.00243784,0.26480094,0.27961092,0.0033,0.0029
+[H]C([H])([H])C#CC1(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H],0.26333051,0.27437522,3.83e-06,0.01940492,0.23912315,0.24942107,2.561e-05,0.00714198,0.23912315,0.24942107,2.561e-05,0.00714198,0.23731612,0.24648875,0.0,0.0079
+[H]C#CC#CC1([H])N(C([H])([H])[H])C1([H])[H],0.18787012,0.20072967,0.00678527,0.05077649,0.1604825,0.17369546,0.00338476,0.02749447,0.1604825,0.17369546,0.00338476,0.02749447,0.16285831,0.17436085,0.0026,0.0113
+[H]C([H])([H])C1(C([H])([H])N2C([H])([H])C2([H])[H])OC1([H])[H],0.26398861,0.28014076,0.04667686,0.00732101,0.27212568,0.29065125,0.03524689,0.01253758,0.27212568,0.29065125,0.03524689,0.01253758,0.27183476,0.2834843,0.0295,0.0135
+[H]OC1([H])C(=O)C2([H])OC2([H])C1([H])[H],0.1558329,0.22898021,0.00028767,0.03141296,0.14961815,0.20855737,0.00023984,0.01430548,0.14961815,0.20855737,0.00023984,0.01430548,0.15319324,0.22843748,0.0001,0.0213
+[H]C#CC(C#N)(OC([H])([H])[H])C([H])([H])[H],0.2593452,0.27002255,0.00047914,0.00202672,0.23275243,0.24540446,0.00048728,0.00109486,0.23275243,0.24540446,0.00048728,0.00109486,0.23240273,0.24672027,0.0005,0.0053
+[H]OC1([H])C([H])=C(C([H])=O)C([H])([H])C1([H])[H],0.14194445,0.22320163,0.00034749,0.35269631,0.13311055,0.19377551,0.00029699,0.00379799,0.13311055,0.19377551,0.00029699,0.00379799,0.14003698,0.20961448,0.0004,0.3513
+[H]C#CC([H])(O[H])C([H])([H])C1([H])N([H])C1([H])[H],0.25827447,0.26151028,0.0125097,0.00279037,0.23895747,0.24997639,0.00065455,0.00848578,0.23895747,0.24997639,0.00065455,0.00848578,0.23374776,0.24912735,0.0,0.0043
+[H]C1([H])OC2([H])OC3([H])C([H])([H])C2([H])C13[H],0.27073519,0.28398982,0.00518074,0.01701895,0.28564653,0.30515975,0.00487228,0.00295228,0.28564653,0.30515975,0.00487228,0.00295228,0.28571866,0.30052496,0.0044,0.0098
+[H]c1c(N([H])[H])c(OC([H])([H])[H])nn1[H],0.20381325,0.21163144,0.09348219,0.0326881,0.20805354,0.22276004,0.12585303,0.00893024,0.20805354,0.22276004,0.12585303,0.00893024,0.20322377,0.2126316,0.0621,0.0778
+[H]C#CC1([H])C([H])(O[H])C1([H])C([H])=O,0.16078308,0.24917188,0.00016677,0.12225964,0.15437325,0.22230222,0.00026621,0.08354656,0.15437325,0.22230222,0.00026621,0.08354656,0.15595311,0.22835296,0.0001,0.0004
+[H]C(=O)C([H])([H])C12N(C([H])([H])C1([H])[H])C2([H])[H],0.1606869,0.22799801,0.00069056,0.00664294,0.15522408,0.19450944,0.00077179,0.00229439,0.15522408,0.19450944,0.00077179,0.00229439,0.15576202,0.22522192,0.0004,0.0062
+[H]C(=NC([H])([H])[H])OC([H])([H])C([H])([H])C#N,0.22437708,0.28871147,0.00070424,0.01091798,0.21494026,0.26509406,0.00115633,0.36059481,0.21494026,0.26509406,0.00115633,0.36059481,0.21494313,0.26001618,0.0005,0.3529
+[H]C1([H])OC2([H])C([H])([H])C3([H])OC([H])([H])C123,0.24939671,0.25233147,0.01786923,0.00179264,0.2644559,0.26757126,0.00150237,0.00463689,0.2644559,0.26757126,0.00150237,0.00463689,0.26020727,0.26099003,0.0093,0.002
+[H]C([H])([H])OC1([H])C2([H])OC([H])([H])C12[H],0.23888916,0.26294475,0.00439422,0.02296393,0.25101651,0.27658825,0.00419277,0.02055376,0.25101651,0.27658825,0.00419277,0.02055376,0.24514005,0.27240805,0.0035,0.022
+[H]C(=O)N([H])C([H])([H])C(F)(F)F,0.21603228,0.27174066,0.00102284,0.14428541,0.21273865,0.27982773,0.00136456,0.13867456,0.21273865,0.27982773,0.00136456,0.13867456,0.21065816,0.27484085,0.0011,0.134
+[H]OC([H])([H])C([H])(C([H])=O)C([H])([H])C([H])([H])C([H])([H])[H],0.16264865,0.26815839,0.0003196,0.00185263,0.15715019,0.23819126,0.0002591,0.00338994,0.15715019,0.23819126,0.0002591,0.00338994,0.15776853,0.26212191,0.0002,0.0021
+[H]N([H])C(=O)C(C#N)(N([H])[H])C([H])([H])[H],0.21617204,0.25744788,0.00163302,0.00216875,0.21215213,0.23651277,0.00358185,0.00080222,0.21215213,0.23651277,0.00358185,0.00080222,0.21330778,0.25022616,0.0017,0.002
+[H]C(=NC([H])([H])[H])OC([H])([H])C(=O)N([H])[H],0.21103818,0.2284049,0.00141962,0.0013081,0.20465344,0.21777684,0.00398047,0.00116422,0.20465344,0.21777684,0.00398047,0.00116422,0.20711185,0.21985651,0.0018,0.0007
+[H]C([H])([H])C1([H])C2([H])C(=O)N3C2([H])C31[H],0.19630223,0.25268838,0.00140598,0.00088221,0.18972252,0.2417116,0.00171767,0.00167961,0.18972252,0.2417116,0.00171767,0.00167961,0.19157423,0.25016001,0.0013,0.0013
+[H]C([H])([H])N(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])C#N,0.21942501,0.25531021,0.00772494,0.0008941,0.222306,0.24079587,0.00673662,0.01395261,0.222306,0.24079587,0.00673662,0.01395261,0.22690136,0.25770832,0.0081,0.0025
+[H]OC1([H])C2([H])N([H])C1([H])C([H])([H])OC2([H])[H],0.23001974,0.24768658,0.02295753,0.02013288,0.23774387,0.25770378,0.02102276,0.0078093,0.23774387,0.25770378,0.02102276,0.0078093,0.23457829,0.2517733,0.0202,0.0105
+[H]C(=O)C([H])(C([H])=O)C([H])([H])OC([H])([H])[H],0.15623447,0.16518182,0.00278748,0.00026636,0.15091444,0.16037775,0.0038076,0.00029023,0.15091444,0.16037775,0.0038076,0.00029023,0.15195111,0.15992204,0.0018,0.0002
+[H]C(=NC([H])([H])[H])N([H])C(=O)N([H])C([H])([H])[H],0.21916804,0.24152665,0.00122337,4.162e-05,0.20906215,0.24227579,0.00134562,0.71066872,0.20906215,0.24227579,0.00134562,0.71066872,0.21200318,0.23606664,0.0007,0.0001
+[H]OC([H])([H])C1([H])C2([H])OC([H])([H])C([H])([H])C21[H],0.26043047,0.28111577,0.01000472,0.00888403,0.27191868,0.28299366,0.01113301,0.00107219,0.27191868,0.28299366,0.01113301,0.00107219,0.26807898,0.28240019,0.0101,0.0049
+[H]C#CC1(N([H])[H])C(=N[H])OC1([H])[H],0.23777575,0.25952951,0.01734159,0.00893003,0.21650811,0.23962794,0.01167584,0.00305689,0.21650811,0.23962794,0.01167584,0.00305689,0.22658532,0.23835612,0.0095,0.0059
+[H]C1=C([H])C2(N([H])C2([H])C([H])([H])[H])C([H])([H])C1([H])[H],0.23042595,0.25155302,0.21990168,0.05493164,0.22116879,0.25603806,0.20658347,0.01068136,0.22116879,0.25603806,0.20658347,0.01068136,0.2288307,0.250748,0.2528,0.0658
+[H]C12OC1([H])C1([H])OC21[H],0.25325861,0.26801833,0.0,4.609e-05,0.246569,0.25516728,0.01121756,0.0,0.246569,0.25516728,0.01121756,0.0,0.25031435,0.25383127,0.0147,0.0
+[H]OC([H])([H])C1=C([H])C([H])([H])C2([H])C([H])([H])C12[H],0.25103882,0.26043056,0.17435399,0.00092986,0.24012392,0.25617134,0.18640719,0.00510528,0.24012392,0.25617134,0.18640719,0.00510528,0.23779386,0.25016736,0.1859,0.0013
+[H]Oc1nc(N([H])[H])c(C([H])([H])[H])n1[H],0.19629152,0.21234803,0.00748062,0.01343672,0.20646713,0.21530029,0.02712729,0.02395486,0.20646713,0.21530029,0.02712729,0.02395486,0.19209975,0.20717065,0.0098,0.0143
+[H]C([H])([H])C1([H])C([H])([H])C2(C([H])([H])[H])OC([H])([H])C12[H],0.25404157,0.26211905,0.0050826,0.00497316,0.26711919,0.27842402,0.00137257,0.00799823,0.26711919,0.27842402,0.00137257,0.00799823,0.26503246,0.27749783,0.0034,0.0074
+[H]OC([H])([H])C([H])(O[H])C(=O)N([H])[H],0.22315887,0.2691566,0.00232491,0.00762778,0.22050204,0.24530184,0.00535404,0.01786738,0.22050204,0.24530184,0.00535404,0.01786738,0.22082302,0.26589239,0.0021,0.0225
+[H]C1([H])OC([H])([H])C23C([H])([H])OC12C3([H])[H],0.23478394,0.26041498,0.0198494,0.01192158,0.24895475,0.27637475,0.01868732,0.0248355,0.24895475,0.27637475,0.01868732,0.0248355,0.24205678,0.26856774,0.0211,0.0212
+[H]OC([H])([H])C#CC([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H],0.24839626,0.26830861,0.00012675,0.00123832,0.22757158,0.24713665,0.00113685,0.00695709,0.22757158,0.24713665,0.00113685,0.00695709,0.22473682,0.24375828,0.0004,0.0073
+[H]C#CC1([H])OC1([H])C1([H])C([H])([H])C1([H])[H],0.2502878,0.26367351,0.02515643,0.03505282,0.22993699,0.24621605,0.01577462,0.00437448,0.22993699,0.24621605,0.01577462,0.00437448,0.22550489,0.24063091,0.0104,0.0014
+[H]c1oc(N([H])C([H])([H])[H])c(N([H])[H])c1[H],0.20801307,0.21277433,0.11210766,0.00995302,0.20224995,0.22430919,0.12271901,0.02336985,0.20224995,0.22430919,0.12271901,0.02336985,0.2030437,0.20932048,0.1367,0.0111
+[H]OC1(C([H])([H])[H])C2([H])C3([H])C([H])([H])C2([H])C31[H],0.26007121,0.3035353,0.01149663,0.00848676,0.27587591,0.31641839,0.00573056,0.01461538,0.27587591,0.31641839,0.00573056,0.01461538,0.26255556,0.30817249,0.0084,0.0308
+[H]OC1([H])C([H])(C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])C12[H],0.25343372,0.27398717,0.00431596,0.01438645,0.26534673,0.28174842,0.0031102,0.01540713,0.26534673,0.28174842,0.0031102,0.01540713,0.2546471,0.27448439,0.0022,0.0095
+[H]OC12C([H])([H])C1(C([H])([H])[H])C([H])([H])C2([H])C([H])([H])[H],0.25545623,0.26575182,0.01862102,0.01028452,0.27011511,0.2795879,0.01724246,0.00641909,0.27011511,0.2795879,0.01724246,0.00641909,0.25809786,0.26510228,0.0177,0.0048
+[H]OC1([H])C2(C([H])([H])[H])OC1(C([H])([H])[H])C2([H])[H],0.26323781,0.27942179,0.03751058,0.00085011,0.28372394,0.29092521,0.00816318,0.00346672,0.28372394,0.29092521,0.00816318,0.00346672,0.28088612,0.28130506,0.005,0.018
+[H]C(=O)C1([H])C([H])([H])OC1([H])[H],0.16072012,0.23693314,3.548e-05,8.78e-06,0.15447912,0.20305958,5.25e-06,0.00026383,0.15447912,0.20305958,5.25e-06,0.00026383,0.15546067,0.23371468,0.0,0.0001
+[H]C1=NC([H])([H])C([H])(C2([H])OC2([H])[H])O1,0.24797521,0.25919421,0.00704594,0.10476906,0.23961393,0.25850642,0.00712436,0.08608251,0.23961393,0.25850642,0.00712436,0.08608251,0.23989225,0.25714605,0.0054,0.1001
+[H]C1=C([H])C([H])([H])C2([H])OC2([H])C([H])=C1[H],0.20138841,0.20798296,0.10773196,0.08167733,0.18950344,0.20103495,0.13025372,0.04058366,0.18950344,0.20103495,0.13025372,0.04058366,0.19027698,0.22355717,0.163,0.01
+[H]OC12C(=NC([H])([H])[H])N([H])C1([H])C2([H])[H],0.20409927,0.23007439,0.00229762,0.00769017,0.19830797,0.21873869,0.00211818,0.00975606,0.19830797,0.21873869,0.00211818,0.00975606,0.2069134,0.22439138,0.0019,0.0091
+[H]c1nc(C([H])([H])[H])c([H])c([H])c1N([H])[H],0.16790178,0.18395518,0.06232659,0.00402576,0.17314895,0.17851624,0.06346751,0.00692277,0.17314895,0.17851624,0.06346751,0.00692277,0.17214486,0.18489688,0.073,0.0042
+[H]C([H])([H])C(=O)C1([H])C([H])([H])C([H])(C([H])([H])[H])C1([H])[H],0.16775452,0.25822808,0.0002498,0.02647663,0.16365337,0.25824441,0.00025386,0.00432884,0.16365337,0.25824441,0.00025386,0.00432884,0.16469578,0.27204791,0.0002,0.0211
+[H]c1nc(C([H])([H])[H])n(C([H])([H])[H])c1[H],0.24152898,0.24606834,0.12847367,0.02529061,0.23870304,0.2403703,0.16204173,0.01879494,0.23870304,0.2403703,0.16204173,0.01879494,0.23423653,0.23914256,0.1753,0.0232
+[H]N([H])C(=NC([H])([H])[H])C(=O)C([H])([H])[H],0.14893538,0.190512,6.896e-05,0.0044718,0.14078557,0.17598474,8.054e-05,0.00569975,0.14078557,0.17598474,8.054e-05,0.00569975,0.14627334,0.18599936,0.0001,0.007
+[H]C#CC(=O)OC([H])([H])C([H])=O,0.16442198,0.19557578,6.191e-05,0.00012749,0.15908721,0.18064414,1.646e-05,0.00116036,0.15908721,0.18064414,1.646e-05,0.00116036,0.15919073,0.18393772,0.0001,0.0001
+[H]C#Cc1c(C([H])([H])[H])nn([H])c1[H],0.22146041,0.23219068,0.12582217,0.1292873,0.21354365,0.21933555,0.19086583,2.947e-05,0.21354365,0.21933555,0.19086583,2.947e-05,0.21074636,0.21705989,0.1913,0.0
+[H]c1nnc([H])c(C([H])([H])C([H])([H])[H])n1,0.11988492,0.15003921,0.00555589,0.00023232,0.11336707,0.1448913,0.00532379,0.00017548,0.11336707,0.1448913,0.00532379,0.00017548,0.12338219,0.15857701,0.0054,0.0002
+[H]OC([H])([H])C#CC1(C([H])([H])[H])N([H])C1([H])[H],0.25252256,0.26100306,0.00045595,0.08563734,0.22812496,0.23857577,0.00045512,0.04325887,0.22812496,0.23857577,0.00045512,0.04325887,0.22562248,0.23770566,0.0012,0.0333
+[H]c1onc([H])c(=O)c1C([H])([H])[H],0.13977769,0.18740064,0.00017907,0.15725768,0.13243221,0.18151215,0.00011871,0.00033039,0.13243221,0.18151215,0.00011871,0.00033039,0.14129748,0.19158158,0.0002,0.1375
+[H]OC([H])([H])C(=O)C#CC([H])([H])C([H])([H])[H],0.155763,0.21698176,0.0001123,8.599e-05,0.14711805,0.18704351,0.00010171,2.474e-05,0.14711805,0.18704351,0.00010171,2.474e-05,0.1524068,0.18908998,0.0001,0.0
+[H]C#CC([H])([H])C(=O)C1([H])N([H])C1([H])[H],0.17364633,0.22303344,9.035e-05,0.10972424,0.16977578,0.203226,2.474e-05,0.0784202,0.16977578,0.203226,2.474e-05,0.0784202,0.17058302,0.22144776,0.0,0.0971
+[H]c1nc(C#N)c(C([H])([H])[H])o1,0.23787041,0.24630625,0.19243779,0.00244984,0.22297419,0.23448192,0.21634759,0.00128926,0.22297419,0.23448192,0.21634759,0.00128926,0.2207385,0.24069706,0.2052,0.0003
+[H]C1([H])OC([H])([H])C([H])([H])OC1=O,0.21158993,0.26625731,0.00192772,0.01759532,0.20491652,0.2597846,0.00299016,0.01382939,0.20491652,0.2597846,0.00299016,0.01382939,0.20721107,0.26843545,0.0018,0.0201
+[H]C(=O)OC([H])([H])C#CC#N,0.21497431,0.21623238,0.00022044,0.00116285,0.18315116,0.19660098,0.00010682,0.00402904,0.18315116,0.19660098,0.00010682,0.00402904,0.18203411,0.19499192,0.0001,0.0017
+[H]c1c([H])n(C([H])([H])[H])c(=O)n1[H],0.22043329,0.22173009,0.1403947,0.00379156,0.21907324,0.2307556,0.14790243,0.0010133,0.21907324,0.2307556,0.14790243,0.0010133,0.21732449,0.22031221,0.1598,0.0033
+[H]OC1([H])C([H])([H])C2([H])C([H])(C([H])([H])[H])C2([H])C1([H])[H],0.26278151,0.28186593,0.00401284,0.00707605,0.2742875,0.28436402,0.00365639,0.00076493,0.2742875,0.28436402,0.00365639,0.00076493,0.26361394,0.27979834,0.0029,0.0037
+[H]C#CC([H])([H])C([H])(C#N)C#C[H],0.2664277,0.27000186,0.00011264,0.00110379,0.24099189,0.24402166,0.00065906,0.0025941,0.24099189,0.24402166,0.00065906,0.0025941,0.23767626,0.24065296,0.0001,0.0009
+[H]C#CC1(C([H])([H])[H])OC([H])([H])OC1([H])[H],0.26129812,0.27412842,0.00556855,0.01575712,0.2400174,0.25425187,0.00314339,0.01141339,0.2400174,0.25425187,0.00314339,0.01141339,0.23469957,0.24882233,0.001,0.0051
+[H]N([H])C([H])([H])C1(C#N)OC([H])([H])C1([H])[H],0.24666315,0.25505705,0.00911837,0.01693467,0.22916258,0.24901571,0.01795764,0.00770106,0.22916258,0.24901571,0.01795764,0.00770106,0.24213396,0.25561361,0.0153,0.0053
+[H]OC([H])([H])C([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],0.27088619,0.29215651,0.00111513,0.0166903,0.27368521,0.29709698,0.00339006,0.00923841,0.27368521,0.29709698,0.00339006,0.00923841,0.27101525,0.29087826,0.0005,0.0119
+[H]C1=C([H])C([H])([H])OC([H])([H])C(C([H])([H])[H])=C1[H],0.18984847,0.21306431,0.16561723,0.15833809,0.17799119,0.20102285,0.18046978,0.1286446,0.17799119,0.20102285,0.18046978,0.1286446,0.18144612,0.21368998,0.2465,0.0437
+[H]c1nn([H])c2c1N([H])C([H])([H])C2([H])[H],0.19705366,0.20512321,0.07189509,0.00539579,0.19665055,0.2189094,0.0776956,0.00502154,0.19665055,0.2189094,0.0776956,0.00502154,0.19936877,0.20513106,0.0799,0.0142
+[H]C(=O)C12C([H])([H])C1([H])C1([H])N([H])C12[H],0.16653309,0.20083988,0.00164962,0.10239,0.16049973,0.18810034,0.0016261,0.0560853,0.16049973,0.18810034,0.0016261,0.0560853,0.16273336,0.20084609,0.001,0.093
+[H]OC1([H])C(=O)C([H])([H])N([H])C1([H])[H],0.15791257,0.20932055,0.00057876,0.00807626,0.14983127,0.18537222,0.00117254,0.00696421,0.14983127,0.18537222,0.00117254,0.00696421,0.15549375,0.2054471,0.0005,0.0076
+[H]C([H])([H])C1([H])C([H])(C#N)C2([H])C([H])([H])C12[H],0.28806739,0.29099458,0.01252702,0.003252,0.27227863,0.28208562,0.00116104,0.00193708,0.27227863,0.28208562,0.00116104,0.00193708,0.27200748,0.28277136,0.0007,0.0041
+[H]OC1([H])C2([H])OC3([H])C([H])([H])C2([H])C31[H],0.25759254,0.27452895,0.0028636,0.01195025,0.27227734,0.29480448,0.00277145,0.0069228,0.27227734,0.29480448,0.00277145,0.0069228,0.26632236,0.28941196,0.0032,0.0051
+[H]OC1([H])C(=O)C2([H])N([H])C12C([H])([H])[H],0.15235081,0.21364886,0.00101729,0.02795094,0.14451591,0.20023407,0.00087438,0.02164004,0.14451591,0.20023407,0.00087438,0.02164004,0.14864367,0.21073533,0.0007,0.0277
+[H]C([H])([H])N=C1OC2([H])C1([H])C2([H])C([H])([H])[H],0.23356269,0.24788796,0.0053094,0.08220385,0.22150693,0.25000089,0.00756894,0.07187605,0.22150693,0.25000089,0.00756894,0.07187605,0.226295,0.25478675,0.0066,0.0982
+[H]C(=O)c1onc([H])c1C([H])([H])[H],0.14295342,0.20641247,0.00030772,0.22949602,0.13210887,0.19722261,0.00020506,0.2593394,0.13210887,0.19722261,0.00020506,0.2593394,0.13806722,0.19509482,0.0003,0.2792
+[H]OC([H])([H])C([H])([H])C1(C([H])([H])[H])N([H])C1([H])C([H])([H])[H],0.26241141,0.26697259,0.02018946,0.00053696,0.26030964,0.27873633,0.01149412,0.00424346,0.26030964,0.27873633,0.01149412,0.00424346,0.26310312,0.26649508,0.0105,0.0063
+[H]OC1([H])C([H])([H])C([H])([H])C2(C([H])([H])[H])OC12[H],0.26761272,0.27780173,0.00227069,0.00247964,0.27992522,0.29021861,0.00296012,0.00025417,0.27992522,0.29021861,0.00296012,0.00025417,0.27048973,0.29219021,0.0037,0.0005
+[H]C#CC1([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.26902174,0.28029186,0.00019852,0.00363924,0.24868867,0.25908005,4.441e-05,0.00282585,0.24868867,0.25908005,4.441e-05,0.00282585,0.24163416,0.2505422,0.0001,0.0019
+[H]OC([H])([H])C([H])([H])C([H])(C#N)O[H],0.27095858,0.27963301,0.00074585,0.01520228,0.26889057,0.27361574,0.00361907,0.00076304,0.26889057,0.27361574,0.00361907,0.00076304,0.26737707,0.26998994,0.0002,0.0019
+[H]C([H])([H])C#CC([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H],0.27060934,0.27229797,0.00316518,0.03154282,0.24468879,0.2557825,0.00030301,0.00831315,0.24468879,0.2557825,0.00030301,0.00831315,0.24187671,0.25166673,0.0002,0.0064
+[H]OC([H])([H])C1([H])C([H])([H])C1([H])C1([H])OC1([H])[H],0.26956162,0.29392429,0.01029065,0.02056479,0.2835486,0.29437442,0.00611045,0.00423579,0.2835486,0.29437442,0.00611045,0.00423579,0.26900874,0.2954021,0.0073,0.0075
+[H]C([H])([H])C1([H])OC1([H])C1(C([H])([H])[H])OC1([H])[H],0.28771043,0.28998,0.0065157,0.01281475,0.29285103,0.30033241,0.00097844,0.03709381,0.29285103,0.30033241,0.00097844,0.03709381,0.2940534,0.30300921,0.0017,0.0112
+[H]C#CC([H])([H])C([H])([H])C([H])([H])C1([H])C([H])([H])C1([H])[H],0.27134561,0.283128,2.41e-06,0.01076379,0.24996191,0.26092752,1.903e-05,0.00811048,0.24996191,0.26092752,1.903e-05,0.00811048,0.24281749,0.2521996,0.0,0.0043
+[H]C([H])([H])C1([H])OC2([H])C([H])([H])OC1([H])C2([H])[H],0.26372384,0.27667374,0.0058799,0.00583238,0.27851084,0.29223828,0.00308813,0.00412539,0.27851084,0.29223828,0.00308813,0.00412539,0.27597641,0.28831683,0.0038,0.0053
+[H]C1([H])OC2(C([H])([H])C1([H])[H])C([H])([H])C([H])([H])C2([H])[H],0.2545783,0.27634503,0.00129736,0.03671999,0.26875343,0.28869563,0.00180338,0.00963518,0.26875343,0.28869563,0.00180338,0.00963518,0.26743587,0.28842708,0.0008,0.0368
+[H]OC([H])([H])C(=O)OC([H])([H])C([H])([H])[H],0.22513706,0.27073905,0.00104455,0.00022987,0.21884012,0.26449912,0.00158512,0.03449529,0.21884012,0.26449912,0.00158512,0.03449529,0.21898188,0.2668736,0.001,0.0
+[H]N1C(=O)N(C([H])([H])[H])C2([H])C([H])([H])C12[H],0.24320029,0.25000475,0.02957249,0.02043258,0.2460144,0.25551623,0.0267762,0.01846135,0.2460144,0.25551623,0.0267762,0.01846135,0.24610288,0.25361077,0.018,0.0088
+[H]C1=C2C([H])(C([H])([H])C1([H])[H])C1([H])C([H])([H])C21[H],0.23553872,0.24083537,0.01310549,0.24900126,0.22919131,0.23343414,0.0041229,0.25503361,0.22919131,0.23343414,0.0041229,0.25503361,0.22996625,0.23421815,0.2482,0.0079
+[H]C([H])([H])C([H])(N1C([H])([H])C1([H])[H])C([H])([H])[H],0.25898655,0.2851216,0.07217751,0.08074754,0.26955816,0.29168812,0.05225953,0.00830734,0.26955816,0.29168812,0.05225953,0.00830734,0.26822965,0.28356882,0.0513,0.0067
+[H]C1=C(C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C1([H])[H],0.26129792,0.27043865,0.01994229,0.31557831,0.25696746,0.26214817,0.27376292,0.04485392,0.25696746,0.26214817,0.27376292,0.04485392,0.25231719,0.25578265,0.2241,0.094
+[H]C1([H])OC([H])([H])C([H])(N2C([H])([H])C2([H])[H])C1([H])[H],0.26132233,0.27252605,0.075981,0.01143861,0.27171832,0.2772645,0.05874752,0.00790653,0.27171832,0.2772645,0.05874752,0.00790653,0.27113285,0.27947862,0.0565,0.0133
+[H]OC([H])(C(=O)C1([H])OC1([H])[H])C([H])([H])[H],0.16929774,0.22659002,0.00059537,0.03345238,0.16441184,0.19459269,0.00073608,0.02201358,0.16441184,0.19459269,0.00073608,0.02201358,0.16722046,0.22128606,0.0004,0.0275
+[H]C#Cc1noc([H])c1N([H])[H],0.18080947,0.22527713,0.11268234,0.00668714,0.17143025,0.20873958,0.09307567,0.00196929,0.17143025,0.20873958,0.09307567,0.00196929,0.18067806,0.21180841,0.1133,0.003
+[H]ON=C(C([H])([H])O[H])C([H])([H])C([H])([H])O[H],0.21712062,0.2458111,0.0040113,0.18305509,0.20561073,0.2365311,0.00164974,0.04898566,0.20561073,0.2365311,0.00164974,0.04898566,0.21346948,0.24529807,0.0024,0.1648
+[H]C#CC1([H])N2C([H])([H])C2([H])C([H])([H])C1([H])[H],0.25451225,0.26400803,0.00659029,0.00400543,0.23763166,0.24977985,0.00497783,0.00276184,0.23763166,0.24977985,0.00497783,0.00276184,0.23632389,0.24938827,0.0009,0.0035
+[H]N=c1onc([H])nc1F,0.15937979,0.17281244,0.00091164,0.08066414,0.14860218,0.16523304,0.00029482,0.06437038,0.14860218,0.16523304,0.00029482,0.06437038,0.15984119,0.1700281,0.0007,0.0856
+[H]N=c1nnn([H])c(=O)n1[H],0.15359951,0.17789631,0.00749461,0.11984262,0.13911296,0.17277697,0.00620551,0.06585663,0.13911296,0.17277697,0.00620551,0.06585663,0.14475559,0.18022972,0.006,0.114
+[H]N1C([H])([H])C12C([H])([H])OC21C([H])([H])C1([H])[H],0.2436397,0.25128936,0.00340013,0.00208814,0.25147768,0.25711297,0.0032609,0.0006225,0.25147768,0.25711297,0.0032609,0.0006225,0.24922657,0.25732613,0.0035,0.0009
+[H]C#CC1([H])OC1([H])C([H])([H])C([H])([H])C([H])([H])[H],0.25203933,0.26356264,0.02119182,0.02498389,0.23148049,0.24654216,0.01176503,0.00225324,0.23148049,0.24654216,0.01176503,0.00225324,0.22636482,0.24091755,0.0087,0.0007
+[H]C1([H])N(c2nnon2)C1([H])[H],0.19140356,0.21646608,0.03818849,0.0065637,0.18245963,0.2013126,0.03094068,0.00744369,0.18245963,0.2013126,0.03094068,0.00744369,0.19532634,0.20440342,0.0427,0.0066
+[H]C(=O)n1c([H])c([H])oc1=O,0.18886633,0.20906791,0.0008364,0.15676147,0.18092879,0.19636916,0.00065331,0.12174121,0.18092879,0.19636916,0.00065331,0.12174121,0.18212966,0.20460922,0.0008,0.1347
+[H]OC1(C([H])([H])C2([H])C([H])([H])C2([H])[H])C([H])([H])C1([H])[H],0.26956447,0.2925425,0.01313187,0.01982108,0.27895627,0.29237496,0.00637397,0.00316873,0.27895627,0.29237496,0.00637397,0.00316873,0.26888379,0.29060264,0.0072,0.0142
+[H]C#CC1(C#N)OC([H])([H])C1([H])[H],0.23431778,0.24880634,0.0164858,0.00497239,0.22014518,0.22243865,0.0126799,0.00312708,0.22014518,0.22243865,0.0126799,0.00312708,0.22200635,0.23100993,0.0025,0.0158
+[H]C(=O)OC([H])([H])C([H])(C#N)C([H])([H])[H],0.21869851,0.29225582,0.00120481,0.19913934,0.21334986,0.28534876,0.00144965,0.00018702,0.21334986,0.28534876,0.00144965,0.00018702,0.21072431,0.28092287,0.0012,0.0001
+[H]N=C1OC([H])(C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H],0.25504268,0.27899367,0.01120141,0.1856047,0.24669502,0.28625602,0.01123538,0.1259001,0.24669502,0.28625602,0.01123538,0.1259001,0.24771618,0.283205,0.009,0.1784
+[H]C1=C(C([H])([H])C([H])([H])[H])C2([H])N([H])C2([H])C1([H])[H],0.23049272,0.25089935,0.01017236,0.04245735,0.21707462,0.24419731,0.00814586,0.21960671,0.21707462,0.24419731,0.00814586,0.21960671,0.22873515,0.24170766,0.0345,0.1831
+[H]C1([H])N2C(=O)C3([H])C([H])([H])C3([H])C21[H],0.17972825,0.21048772,0.00050613,0.05067666,0.17508872,0.20699472,0.00033595,0.03796303,0.17508872,0.20699472,0.00033595,0.03796303,0.17727875,0.21310934,0.0004,0.0392
+[H]N=C1OC([H])([H])C2([H])C([H])([H])C12[H],0.24676175,0.27538815,0.01540063,0.22879685,0.23779833,0.27747629,0.01064287,0.1907754,0.23779833,0.27747629,0.01064287,0.1907754,0.24048759,0.2752892,0.0096,0.2638
+[H]C(=O)N([H])c1noc([H])n1,0.19848536,0.22716215,0.00047421,0.0693478,0.18672278,0.22177954,0.00025573,0.06162354,0.18672278,0.22177954,0.00025573,0.06162354,0.1908025,0.22779069,0.0006,0.087
+[H]c1nc(N([H])[H])oc(=O)c1[H],0.1724169,0.19497081,0.24807327,4.12e-06,0.17830478,0.18846017,0.21726404,5.4e-07,0.17830478,0.18846017,0.21726404,5.4e-07,0.17613952,0.19804579,0.2207,0.0
+[H]OC([H])([H])C1([H])N([H])C1([H])[H],0.26546081,0.26870071,0.01614869,0.00239254,0.26779912,0.27852944,0.02126683,0.00683917,0.26779912,0.27852944,0.02126683,0.00683917,0.26243061,0.26563515,0.0144,0.0027
+[H]OC([H])([H])c1c([H])nnn1[H],0.22180983,0.23839494,0.00786146,0.09365956,0.20902017,0.24297693,0.00895432,0.15935724,0.20902017,0.24297693,0.00895432,0.15935724,0.21446906,0.23860602,0.0087,0.1768
+[H]N1C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.24708494,0.24950321,0.01715036,0.00217953,0.24479092,0.25494095,0.00596619,0.00151686,0.24479092,0.25494095,0.00596619,0.00151686,0.24517312,0.25057528,0.0065,0.0006
+[H]C([H])([H])C([H])([H])N1C([H])([H])C1(C([H])([H])[H])C([H])([H])C([H])([H])[H],0.24341897,0.26914948,0.01398008,0.01472877,0.25514643,0.28013786,0.01167856,0.01976562,0.25514643,0.28013786,0.01167856,0.01976562,0.25375409,0.27557217,0.0127,0.0093
+[H]OC([H])([H])C1([H])N([H])C(=O)C([H])([H])C1([H])[H],0.21552304,0.26319723,0.00066044,0.0202915,0.21200162,0.27324792,0.00075649,0.01666232,0.21200162,0.27324792,0.00075649,0.01666232,0.21217591,0.26966655,0.0005,0.0028
+[H]C1=C([H])C([H])(C2([H])C([H])([H])C2([H])[H])C([H])([H])C1([H])[H],0.27205909,0.28049275,0.32876762,0.00935152,0.25934348,0.27217337,0.29188099,0.01891676,0.25934348,0.27217337,0.29188099,0.01891676,0.25549601,0.27167306,0.3101,0.0063
+[H]C1=C([H])C2([H])C(C([H])([H])[H])=C([H])C1([H])C2([H])[H],0.20291426,0.23189624,0.00221353,0.02283263,0.18896414,0.21638128,0.00319091,0.01263847,0.18896414,0.21638128,0.00319091,0.01263847,0.19234229,0.22467435,0.0025,0.0275
+[H]C#CC1(C([H])([H])[H])C(=O)N([H])C1([H])[H],0.22377681,0.25911474,0.00796287,0.02005397,0.21590984,0.23859079,0.01205605,0.00491749,0.21590984,0.23859079,0.01205605,0.00491749,0.2164866,0.2357212,0.0076,0.0019
+[H]N(C(=O)C(=O)C([H])([H])[H])C([H])([H])C([H])([H])[H],0.13165657,0.19994001,5.638e-05,0.0147918,0.12500969,0.18517425,4.5e-07,0.06376214,0.12500969,0.18517425,4.5e-07,0.06376214,0.13030943,0.1975607,0.0,0.0143
+[H]Oc1nc([H])c(C([H])([H])[H])n1C([H])([H])[H],0.22360118,0.2441498,0.00076541,3.9e-07,0.22897705,0.23932569,9.426e-05,0.2335864,0.22897705,0.23932569,9.426e-05,0.2335864,0.21830937,0.23586452,0.0004,0.0
+[H]OC1([H])C([H])([H])C([H])([H])C([H])([H])C12C([H])([H])C2([H])[H],0.25962283,0.29189466,0.01066898,0.03919939,0.27254578,0.29667461,0.01532066,0.0233661,0.27254578,0.29667461,0.01532066,0.0233661,0.2598508,0.29160957,0.0089,0.0334
+[H]N1C([H])([H])C1([H])C1([H])OC1([H])[H],0.26105333,0.29017554,0.00370168,0.02672103,0.26757816,0.29381976,0.00490695,0.03068854,0.26757816,0.29381976,0.00490695,0.03068854,0.25982876,0.29514853,0.0028,0.027
+[H]C([H])([H])C([H])([H])N1C2([H])C(=O)C1([H])C2([H])[H],0.19174247,0.21948801,1.115e-05,0.10149198,0.18503385,0.22052753,5.79e-06,0.04660908,0.18503385,0.22052753,5.79e-06,0.04660908,0.18348203,0.23034845,0.0,0.0507
+[H]C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])C([H])([H])OC1([H])[H],0.25830434,0.26764982,0.00018758,0.02532821,0.26887053,0.27615813,0.01630919,0.01406467,0.26887053,0.27615813,0.01630919,0.01406467,0.26458412,0.27702744,0.0003,0.0266
+[H]C#CC1(C([H])([H])[H])N([H])C1([H])C([H])([H])O[H],0.25087634,0.26471392,0.0239623,0.08365162,0.23127887,0.24507356,0.01288167,0.06189342,0.23127887,0.24507356,0.01288167,0.06189342,0.22990378,0.24276604,0.0094,0.0281
+[H]C(=O)C1([H])OC([H])([H])C([H])=C1[H],0.15830739,0.22018847,0.0023759,0.04857489,0.14926579,0.20236356,0.0041208,0.02869259,0.14926579,0.20236356,0.0041208,0.02869259,0.15247295,0.21672547,0.0021,0.0512
+[H]N([H])C(=O)C([H])(OC([H])([H])[H])C([H])([H])[H],0.21560125,0.26764542,0.00029111,0.01558045,0.21298959,0.27293374,0.00084473,0.00716171,0.21298959,0.27293374,0.00084473,0.00716171,0.21303216,0.27575591,0.0003,0.0174
+[H]C#CC([H])([H])C([H])([H])C(=O)C([H])([H])[H],0.17110626,0.27170129,4.965e-05,1.769e-05,0.16584079,0.23648697,4.635e-05,0.0008108,0.16584079,0.23648697,4.635e-05,0.0008108,0.16676844,0.24314824,0.0001,0.0
+[H]C(=O)C1([H])C2([H])C3([H])C([H])([H])C2([H])C13[H],0.15614581,0.27532887,0.00019486,0.02700843,0.15110024,0.25945342,0.00014011,0.00092114,0.15110024,0.25945342,0.00014011,0.00092114,0.15220468,0.27305116,0.0002,0.0008
+[H]C#CC1([H])C([H])=C([H])C([H])(C([H])([H])[H])C1([H])[H],0.26469942,0.27025215,0.11907454,0.08841135,0.24060249,0.2475906,0.03675316,0.02576714,0.24060249,0.2475906,0.03675316,0.02576714,0.24019359,0.24702897,0.0092,0.0621
+[H]N1C(=O)OC([H])([H])C1([H])C([H])([H])C([H])([H])[H],0.26382395,0.26810892,0.00755515,0.01441372,0.2573985,0.27481647,0.00158416,0.02892929,0.2573985,0.27481647,0.00158416,0.02892929,0.25684471,0.26743219,0.002,0.0152
+[H]c1nc(C([H])([H])[H])nc([H])c1[H],0.20064738,0.25186272,0.0314268,0.16621171,0.1566458,0.17153258,0.00444054,5.689e-05,0.1566458,0.17153258,0.00444054,5.689e-05,0.16461125,0.18190549,0.0043,0.0
+[H]c1oc(C([H])([H])[H])c(C([H])([H])[H])c1[H],0.23446425,0.2515869,0.14861021,0.06928114,0.2295678,0.25080316,0.19520834,0.02651103,0.2295678,0.25080316,0.19520834,0.02651103,0.22236282,0.24624988,0.1856,0.0052
+[H]OC1([H])C2([H])C([H])([H])C2([H])C12C([H])([H])C2([H])[H],0.26631476,0.27523809,0.01206207,0.03023626,0.27898261,0.28484572,0.00657104,0.0170122,0.27898261,0.28484572,0.00657104,0.0170122,0.26907121,0.2765203,0.0086,0.023
+[H]C(=O)C1(C([H])([H])[H])N([H])C(=O)C1([H])[H],0.16006156,0.22362265,0.00025851,0.00431189,0.15353578,0.20695832,0.00016514,0.01814264,0.15353578,0.20695832,0.00016514,0.01814264,0.15455296,0.21780223,0.0002,0.0011
+[H]N([H])c1nn([H])c(C([H])([H])[H])c1N([H])[H],0.21173543,0.21857422,0.00817298,0.0810244,0.21949258,0.2227074,0.08214672,0.0072593,0.21949258,0.2227074,0.08214672,0.0072593,0.21025759,0.22426643,0.0082,0.1052
+[H]OC1(C([H])=O)C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],0.15779381,0.2376334,0.00049031,0.19106895,0.15338719,0.22397553,0.0007801,0.02652709,0.15338719,0.22397553,0.0007801,0.02652709,0.15443904,0.23251298,0.0004,0.1616
+[H]OC1([H])C([H])([H])C2([H])C(=O)C([H])([H])C12[H],0.16263471,0.2548249,0.00037364,0.00122883,0.1579869,0.22905848,0.00031363,0.00076781,0.1579869,0.22905848,0.00031363,0.00076781,0.15880853,0.25079577,0.0003,0.0013
+[H]Oc1c(C([H])([H])[H])oc(C([H])([H])[H])c1[H],0.21303707,0.21375875,0.16427,0.0142641,0.20831775,0.22150181,0.22146504,0.00045538,0.20831775,0.22150181,0.22146504,0.00045538,0.20731397,0.20875822,0.2206,0.0034
+[H]C1=NC2([H])C([H])(O1)C([H])([H])C2([H])C([H])([H])[H],0.2346951,0.24628236,0.0285121,0.06196924,0.22802329,0.24544954,0.01176581,0.07570833,0.22802329,0.24544954,0.01176581,0.07570833,0.22951791,0.24541567,0.0115,0.0797
+[H]C(=O)N([H])C([H])(C([H])([H])[H])C([H])([H])C([H])=O,0.16271877,0.21513751,0.00024062,0.00087368,0.15697785,0.21050363,0.00012459,0.00249661,0.15697785,0.21050363,0.00012459,0.00249661,0.15762153,0.21023554,0.0002,0.0011
+[H]C1=C([H])C2(C([H])([H])[H])OC1([H])C([H])=C2[H],0.17837337,0.20720238,8.023e-05,3.371e-05,0.17396184,0.19965116,0.00013319,8.21e-06,0.17396184,0.19965116,0.00013319,8.21e-06,0.17920809,0.20748302,0.0001,0.0
+[H]C(=O)C1([H])N(C([H])([H])C([H])([H])C([H])([H])[H])C1([H])[H],0.15918351,0.21161149,0.00222736,0.11334051,0.151673,0.19611331,0.00241027,0.06814437,0.151673,0.19611331,0.00241027,0.06814437,0.15445006,0.21143724,0.001,0.0881
+[H]C(=O)C([H])([H])C1(C([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H],0.16061612,0.27380309,0.00030792,0.00319657,0.15480664,0.23658507,0.00031019,0.00467982,0.15480664,0.23658507,0.00031019,0.00467982,0.15561134,0.25738125,0.0002,0.006
+[H]C([H])([H])C1([H])C2([H])C([H])([H])C3([H])C([H])(C2([H])[H])C13[H],0.28958394,0.29073084,0.00252337,0.00739429,0.29878181,0.30045271,0.00372625,0.00720311,0.29878181,0.30045271,0.00372625,0.00720311,0.29211671,0.29341764,0.0023,0.0061
+[H]OC1([H])C([H])([H])C2=C([H])C([H])([H])C([H])([H])C21[H],0.24298891,0.25593979,0.17495919,0.00964973,0.2339699,0.24163966,0.15963918,0.03833264,0.2339699,0.24163966,0.15963918,0.03833264,0.23243581,0.25574223,0.1977,0.021
+[H]c1nc(=O)oc(F)c1[H],0.16515478,0.16810019,0.13533923,0.0014053,0.16212295,0.1747823,0.00120027,0.11939289,0.16212295,0.1747823,0.00120027,0.11939289,0.16804364,0.17223306,0.0011,0.1221
+[H]c1c(N([H])[H])nn([H])c1OC([H])([H])[H],0.22574182,0.23506053,0.01062523,0.05078925,0.23606876,0.2395436,0.04455977,0.03328839,0.23606876,0.2395436,0.04455977,0.03328839,0.22476255,0.23862072,0.0091,0.0733
+[H]C#CC([H])([H])C1(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H],0.26892189,0.28071033,4.998e-05,0.00891112,0.24740718,0.25860934,4.154e-05,0.00659377,0.24740718,0.25860934,4.154e-05,0.00659377,0.24094328,0.25067082,0.0,0.0033
+[H]C(=O)N1C2([H])C3([H])C([H])([H])C2([H])C13[H],0.19796545,0.24050791,0.01614858,0.25440188,0.19552715,0.25554308,0.0069929,0.23317533,0.19552715,0.25554308,0.0069929,0.23317533,0.19478245,0.24879293,0.0081,0.2268
+[H]N([H])C(=O)C1(C([H])([H])C([H])([H])[H])OC1([H])[H],0.20707191,0.26666826,0.00054783,0.03019668,0.20365018,0.27182393,0.0010211,0.01638289,0.20365018,0.27182393,0.0010211,0.01638289,0.20538095,0.27557952,0.0005,0.0629
+[H]c1nc(C([H])([H])[H])nn1C([H])([H])C([H])([H])[H],0.23682873,0.24633959,0.00434458,0.08379778,0.23037868,0.25261637,0.00412449,0.13482713,0.23037868,0.25261637,0.00412449,0.13482713,0.23824588,0.24870841,0.0041,0.1314
+[H]OC1([H])C([H])([H])C([H])(OC([H])([H])[H])C1([H])O[H],0.26414579,0.27299956,0.00736482,0.00371109,0.26247214,0.28139819,0.00812549,0.00266981,0.26247214,0.28139819,0.00812549,0.00266981,0.26611289,0.27747211,0.0076,0.0023
+[H]C([H])([H])C1([H])C([H])([H])C2(C([H])([H])[H])C([H])([H])C([H])([H])C12[H],0.27868088,0.28822739,0.02769992,0.00416648,0.2886033,0.30179038,0.01659086,0.01321909,0.2886033,0.30179038,0.01659086,0.01321909,0.28208782,0.29352054,0.0215,0.0077
+[H]C([H])([H])C12N3C([H])([H])C1([H])C2(C([H])([H])[H])C3([H])[H],0.24064013,0.24790934,0.001674,0.00585635,0.25651471,0.26527175,0.00111119,0.00154008,0.25651471,0.26527175,0.00111119,0.00154008,0.2530926,0.25926282,0.0025,0.0058
+[H]Oc1noc(=O)c([H])n1,0.12063437,0.15218519,0.00213844,0.05947832,0.11302418,0.15066804,0.00137695,0.04740813,0.11302418,0.15066804,0.00137695,0.04740813,0.12377908,0.15861744,0.0019,0.0564
+[H]C1=C([H])C([H])(C([H])([H])C([H])([H])C([H])([H])[H])OC1([H])[H],0.22998694,0.26407746,0.07889156,0.01125872,0.21918613,0.27441424,0.08802954,0.01600838,0.21918613,0.27441424,0.08802954,0.01600838,0.23253503,0.26633339,0.1342,0.0061
+[H]C([H])([H])C1([H])C2([H])C([H])([H])OC3([H])C1([H])C32[H],0.25227135,0.26812011,0.00479171,0.00461781,0.2639957,0.29009906,0.00695751,0.00435357,0.2639957,0.29009906,0.00695751,0.00435357,0.26380871,0.28096697,0.0064,0.0026
+[H]C(=O)C1([H])N2C([H])([H])C2([H])C1([H])C([H])([H])[H],0.15607372,0.2139304,9.252e-05,0.00090958,0.15019185,0.18575827,6.316e-05,0.00114623,0.15019185,0.18575827,6.316e-05,0.00114623,0.15173429,0.20875822,0.0,0.0014
+[H]OC1([H])C([H])([H])C([H])(C([H])([H])[H])C1([H])O[H],0.25049721,0.28123281,0.00800923,0.00673157,0.2568247,0.28798677,0.00979476,0.00337706,0.2568247,0.28798677,0.00979476,0.00337706,0.25001669,0.28050025,0.0072,0.0041
+[H]N([H])C1=NC([H])(C([H])([H])[H])C([H])(C([H])([H])[H])O1,0.24487475,0.25550042,0.00420941,0.13330503,0.25551849,0.25692337,0.1023976,0.01921087,0.25551849,0.25692337,0.1023976,0.01921087,0.24327318,0.25595538,0.0075,0.1283
+[H]OC([H])(c1c([H])c([H])c([H])n1[H])C([H])([H])[H],0.22687797,0.2382187,0.14540118,0.03280964,0.22741595,0.24537341,0.20237963,0.03695824,0.22741595,0.24537341,0.20237963,0.03695824,0.21895616,0.23799598,0.1785,0.062
+[H]ON=C(C([H])([H])[H])C1(C([H])([H])[H])OC1([H])[H],0.22813569,0.25275049,0.00547468,0.21125923,0.21768813,0.24177044,0.00334084,0.00641448,0.21768813,0.24177044,0.00334084,0.00641448,0.22426643,0.25538576,0.0022,0.2165
+[H]C([H])([H])C1([H])C([H])([H])C12C([H])([H])C([H])([H])C2([H])[H],0.28448409,0.29508668,0.0236185,0.0091803,0.2952727,0.30407907,0.03052936,0.00348269,0.2952727,0.30407907,0.03052936,0.00348269,0.28442875,0.29396153,0.0231,0.0041
+[H]C([H])([H])OC1([H])C([H])([H])C2([H])OC1([H])C2([H])[H],0.26353773,0.27239691,0.02215442,0.00305729,0.27857321,0.29267597,0.01532345,0.01557565,0.27857321,0.29267597,0.01532345,0.01557565,0.27698334,0.28506452,0.0205,0.0084
+[H]C([H])([H])N1C([H])([H])C(=O)C1(C([H])([H])[H])C([H])([H])[H],0.1639653,0.18487398,0.0002701,0.00168835,0.15820658,0.16817154,0.00028619,0.00076717,0.15820658,0.16817154,0.00028619,0.00076717,0.15910988,0.18728191,0.0002,0.0007
+[H]OC([H])([H])C1(C2([H])C([H])([H])C2([H])[H])OC1([H])[H],0.28073851,0.29472937,0.00075725,0.01935911,0.29547535,0.30122734,0.0023789,0.00699277,0.29547535,0.30122734,0.0023789,0.00699277,0.28247736,0.29914686,0.0011,0.0102
+[H]C#CC([H])([H])C#CC#CC([H])([H])[H],0.20257083,0.21134397,7.772e-05,0.00176995,0.17319233,0.18145487,0.00013699,0.00211578,0.17319233,0.18145487,0.00013699,0.00211578,0.17348989,0.18072951,0.0001,0.0013
+[H]N1C2([H])C([H])([H])OC([H])(OC([H])([H])[H])C12[H],0.25006654,0.28282367,0.00748224,0.01699481,0.25799835,0.28635822,0.00709246,0.01725689,0.25799835,0.28635822,0.00709246,0.01725689,0.2504687,0.29167205,0.0056,0.0098
+[H]OC([H])([H])C([H])([H])O[H],0.26011314,0.28758913,0.00150981,0.02465486,0.26575952,0.29922712,0.00104317,0.01625896,0.26575952,0.29922712,0.00104317,0.01625896,0.25593333,0.28496897,0.0019,0.0191
+[H]C([H])([H])C([H])([H])C12C([H])([H])C3([H])C([H])([H])C1([H])C32[H],0.27305585,0.27579975,0.00332057,0.00912289,0.28550387,0.29631661,0.00698978,0.01184589,0.28550387,0.29631661,0.00698978,0.01184589,0.27674447,0.2830727,0.0047,0.005
+[H]C#Cc1oc([H])nc1[H],0.21625072,0.22682244,0.37685147,0.00023379,0.19826068,0.20477692,0.31746111,1.7e-06,0.19826068,0.20477692,0.31746111,1.7e-06,0.19571221,0.20425275,0.3236,0.0
+[H]C1=NC([H])([H])C([H])([H])N([H])C(=O)N1[H],0.20537408,0.23328967,0.00337316,0.14368879,0.19582172,0.22785763,0.00248303,0.02451566,0.19582172,0.22785763,0.00248303,0.02451566,0.20048227,0.23182577,0.0028,0.1232
+[H]C([H])([H])C1(C([H])([H])[H])C2([H])C3([H])OC3([H])C21[H],0.23648625,0.25597856,0.00068319,0.01184842,0.2426308,0.26661199,0.00019216,0.00769663,0.2426308,0.26661199,0.00019216,0.00769663,0.2382275,0.26402553,0.001,0.0078
+[H]N=C1OC([H])([H])C2(C([H])([H])[H])C([H])([H])C12[H],0.24702404,0.27620687,0.0199583,0.26363591,0.23805021,0.2775942,0.01367116,0.23914867,0.23805021,0.2775942,0.01367116,0.23914867,0.24090653,0.27582574,0.0127,0.3208
+[H]C1([H])N2C(=O)C3(C([H])([H])C3([H])[H])C21[H],0.18432931,0.23242902,0.00240557,0.01429487,0.17850771,0.22351102,0.00162035,0.00947225,0.17850771,0.22351102,0.00162035,0.00947225,0.18130647,0.2303852,0.0013,0.0105
+[H]C(=O)c1c(C([H])([H])[H])nn([H])c1[H],0.14986993,0.20973454,0.0001649,0.26133223,0.14347256,0.20402731,0.0001437,0.02676153,0.14347256,0.20402731,0.0001437,0.02676153,0.14783151,0.20674803,0.0002,0.2217
+[H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])C#N,0.27623164,0.30777339,0.03283704,0.00245718,0.28223519,0.28753084,0.00302391,0.00034491,0.28223519,0.28753084,0.00302391,0.00034491,0.28155128,0.2820327,0.0171,0.0157
+[H]C#CC([H])(O[H])C([H])=O,0.17311887,0.25020943,0.0011274,0.00448149,0.16586125,0.20709836,0.00277585,0.0043461,0.16586125,0.20709836,0.00277585,0.0043461,0.16703671,0.22587238,0.0014,0.0011
+[H]C(=O)C([H])(C#N)C#CC([H])([H])[H],0.16528318,0.2534784,0.00312236,0.000823,0.15592121,0.20186473,0.00616393,0.00099982,0.15592121,0.20186473,0.00616393,0.00099982,0.15807355,0.21999616,0.0037,0.0009
+[H]N([H])C1([H])C([H])(C#N)C2([H])N([H])C12[H],0.25054918,0.25400781,0.00159531,0.00761986,0.23968647,0.24596948,0.04663111,0.00330545,0.23968647,0.24596948,0.04663111,0.00330545,0.24890686,0.25173288,0.0043,0.0081
+[H]c1nc(N([H])[H])n(C([H])([H])[H])n1,0.233051,0.25049377,0.02058931,0.07314271,0.23887462,0.24378688,0.06354173,0.00718685,0.23887462,0.24378688,0.06354173,0.00718685,0.22976046,0.24575376,0.0225,0.1318
+[H]C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C#N,0.16183044,0.2812224,0.000126,0.03289172,0.15607986,0.27467275,0.00011372,0.00931276,0.15607986,0.27467275,0.00011372,0.00931276,0.1565117,0.27960724,0.0001,0.0002
+[H]OC1([H])C([H])(C([H])([H])[H])C([H])([H])C1(O[H])C([H])([H])[H],0.25106361,0.27955834,0.00626562,0.02019859,0.25691236,0.28566586,0.00320786,0.0141279,0.25691236,0.28566586,0.00320786,0.0141279,0.25276186,0.28032753,0.0044,0.0142
+[H]C#CC1([H])C([H])([H])C1(OC([H])([H])[H])C([H])([H])[H],0.25376998,0.26630997,0.00079364,0.02639776,0.23319998,0.24599576,0.00037535,0.0213488,0.23319998,0.24599576,0.00037535,0.0213488,0.2288601,0.2409543,0.0003,0.0232
+[H]N(C([H])([H])[H])C([H])(C#N)C([H])(N([H])[H])C([H])([H])[H],0.24598508,0.24910168,0.00149979,0.03454269,0.24555915,0.25028262,0.00517073,0.01125603,0.24555915,0.25028262,0.00517073,0.01125603,0.24403757,0.24591179,0.0032,0.0244
+[H]N1C2([H])C([H])([H])OC([H])(C([H])([H])[H])C12[H],0.24699289,0.27189322,0.00663235,0.02918352,0.2564803,0.27849433,0.00447062,0.0247246,0.2564803,0.27849433,0.00447062,0.0247246,0.24780438,0.28219439,0.0047,0.0283
+[H]c1c(C#N)c([H])n([H])c1N([H])[H],0.21226724,0.21916253,0.07766883,0.00234044,0.2012987,0.2241649,0.0723754,0.00562931,0.2012987,0.2241649,0.0723754,0.00562931,0.20531848,0.21296969,0.0963,0.0024
+[H]c1nonc1C([H])([H])OC([H])([H])[H],0.22622253,0.2355242,0.00101194,0.06521623,0.21018959,0.21725024,0.0022108,0.00057419,0.21018959,0.21725024,0.0022108,0.00057419,0.21958824,0.23997309,0.0004,0.0479
+[H]C([H])([H])N1C([H])([H])C1(C#N)C([H])([H])[H],0.26223342,0.26509144,0.03542408,0.02225264,0.24072291,0.25361659,0.01966735,0.01249385,0.24072291,0.25361659,0.01966735,0.01249385,0.25236129,0.26497366,0.0304,0.0113
+[H]C1=C([H])C([H])([H])C2([H])OC1([H])C([H])=C2[H],0.2085581,0.22909973,0.00673368,0.03572354,0.20234309,0.21248317,0.00710137,0.03717241,0.20234309,0.21248317,0.00710137,0.03717241,0.21363853,0.22074217,0.0174,0.0332
+[H]N1C2([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C12[H],0.16290227,0.24228506,0.0003209,0.03960717,0.15634483,0.22223036,0.00036116,0.02988985,0.15634483,0.22223036,0.00036116,0.02988985,0.1595178,0.23851782,0.0003,0.0439
+[H]OC12C([H])=C([H])C([H])(C([H])([H])[H])C1([H])C2([H])[H],0.23720886,0.25632328,0.09117031,0.00970124,0.22668882,0.24095564,0.08338472,0.00323711,0.22668882,0.24095564,0.08338472,0.00323711,0.22882335,0.25540781,0.1071,0.0103
+[H]C([H])([H])OC12C([H])([H])C([H])([H])C1([H])C([H])([H])C2([H])[H],0.26065006,0.27376557,1.048e-05,0.00016703,0.27570777,0.27814176,0.00138747,0.00038332,0.27570777,0.27814176,0.00138747,0.00038332,0.27022146,0.28094492,0.0001,0.0
+[H]C#CC([H])([H])C1([H])C([H])([H])OC1([H])[H],0.2586988,0.26993411,0.00043963,0.01765902,0.24864518,0.2590823,3.009e-05,0.0035487,0.24864518,0.2590823,3.009e-05,0.0035487,0.24211926,0.25153076,0.0,0.0019
+[H]OC([H])([H])[H],0.26669063,0.33319051,0.0009443,0.07160772,0.27788351,0.33141529,0.00131061,0.05682431,0.27788351,0.33141529,0.00131061,0.05682431,0.26122523,0.325294,0.0003,0.0653
+[H]C([H])([H])C#CC1([H])OC([H])([H])C1([H])C([H])([H])[H],0.24227457,0.25094968,0.01529836,0.00174968,0.22370414,0.23767259,0.00382373,0.01243949,0.22370414,0.23767259,0.00382373,0.01243949,0.22205412,0.23924913,0.0021,0.0114
+[H]Oc1c([H])c([H])c(C([H])([H])[H])c([H])c1[H],0.17938483,0.22669396,0.03300769,0.13468164,0.18790392,0.22105542,0.04047851,0.09438514,0.18790392,0.22105542,0.04047851,0.09438514,0.18532317,0.21690187,0.0403,0.0683
+[H]OC([H])(C([H])([H])[H])C1([H])C([H])([H])OC1([H])[H],0.25915806,0.27016653,0.00043635,0.00820571,0.26994237,0.28109032,0.00340237,0.00897764,0.26994237,0.28109032,0.00340237,0.00897764,0.26462822,0.26929906,0.0008,0.0049
+[H]C([H])([H])C1([H])C([H])([H])C2([H])OC(=O)C21[H],0.22125444,0.27355407,0.00253191,0.0656727,0.21453667,0.27696891,0.00314496,0.0019574,0.21453667,0.27696891,0.00314496,0.0019574,0.21513423,0.2819151,0.0021,0.0201
+[H]C(=O)C12N([H])C3([H])C1([H])N([H])C32[H],0.15319783,0.20740205,0.00014583,0.00851157,0.14570279,0.17514838,9.905e-05,0.00590173,0.14570279,0.17514838,9.905e-05,0.00590173,0.14875392,0.20092694,0.0002,0.0103
+[H]C(=O)N(C(=NC([H])([H])[H])C([H])([H])[H])C([H])([H])[H],0.19472947,0.20568177,0.00041918,8.605e-05,0.18405794,0.19535567,0.0005529,0.00013391,0.18405794,0.19535567,0.0005529,0.00013391,0.19152646,0.20029485,0.0006,0.0001
+[H]C#CC([H])(C(=O)N([H])C([H])([H])[H])N([H])[H],0.21868002,0.24757582,0.00065,0.00085249,0.2133788,0.22789058,0.00169177,0.00061174,0.2133788,0.22789058,0.00169177,0.00061174,0.21584349,0.2330238,0.0005,0.0002
+[H]OC([H])([H])C1([H])OC2([H])C([H])([H])C12[H],0.25562315,0.27534814,0.00430503,0.01375005,0.26854157,0.28574757,0.00141019,0.01006949,0.26854157,0.28574757,0.00141019,0.01006949,0.26229096,0.27853784,0.0041,0.01
+[H]C(=O)C1([H])C([H])([H])C1([H])N1C([H])([H])C1([H])[H],0.16425917,0.25030483,0.00010114,0.05383887,0.15807066,0.21489932,0.00012355,0.0105524,0.15807066,0.21489932,0.00012355,0.0105524,0.1595325,0.23887796,0.0001,0.0322
+[H]OC([H])([H])C1(C#N)C([H])([H])C1([H])[H],0.2827246,0.29051007,0.0025339,0.00568668,0.26408757,0.2732738,0.00235913,0.00380191,0.26408757,0.2732738,0.00235913,0.00380191,0.26217336,0.27758235,0.002,0.008
+[H]C([H])([H])N1C2([H])C([H])([H])C1([H])C21OC1([H])[H],0.24393262,0.27437322,0.00996519,0.03036466,0.26017089,0.28329899,0.00640662,0.00012609,0.26017089,0.28329899,0.00640662,0.00012609,0.25385331,0.2818563,0.0038,0.017
+[H]Oc1nn(C([H])([H])[H])c(O[H])c1[H],0.2236006,0.23915538,6.777e-05,0.12088775,0.23008464,0.24342374,9.37e-06,0.0026822,0.23008464,0.24342374,9.37e-06,0.0026822,0.22145143,0.23699272,0.0002,0.0062
+[H]OC([H])([H])C#CC([H])([H])C([H])([H])C#N,0.25057831,0.26962903,0.0002895,0.0018545,0.22802145,0.24664848,0.00176909,0.00706607,0.22802145,0.24664848,0.00176909,0.00706607,0.22617372,0.24416252,0.0006,0.0066
+[H]C([H])([H])C#CC(=O)C([H])([H])C([H])([H])[H],0.1556146,0.21324803,7.34e-05,0.00010944,0.1477104,0.18291503,5.031e-05,5.586e-05,0.1477104,0.18291503,5.031e-05,5.586e-05,0.15261995,0.18520558,0.0001,0.0001
+[H]OC([H])([H])C12N(C1([H])[H])C([H])(C([H])([H])[H])C2([H])[H],0.25790717,0.26536443,0.0116719,0.00233194,0.26866156,0.28231776,0.00650761,0.01361465,0.26866156,0.28231776,0.00650761,0.01361465,0.26324277,0.27735451,0.0102,0.0054
+[H]C#CC1(C([H])([H])[H])OC1([H])C([H])([H])[H],0.25722639,0.26713026,0.01372546,0.01342247,0.23531043,0.24974168,0.00936298,0.00216722,0.23531043,0.24974168,0.00936298,0.00216722,0.23023452,0.24444549,0.0074,0.0011
+[H]C(=O)C1([H])C2([H])OC3([H])C2([H])C31[H],0.14992114,0.21403465,0.00024813,0.01001594,0.14426441,0.19677767,0.00017675,0.00963945,0.14426441,0.19677767,0.00017675,0.00963945,0.14623292,0.21671812,0.0002,0.0096
+[H]Oc1nc(C([H])([H])O[H])n([H])n1,0.23471327,0.25324656,0.09178844,0.0072443,0.23667079,0.24532399,0.10507374,0.0072018,0.23667079,0.24532399,0.10507374,0.0072018,0.24059416,0.25453685,0.1185,0.0024
+[H]C12OC3([H])C1([H])C1([H])OC2([H])C31[H],0.22717899,0.23451189,0.00044185,-6.2e-07,0.25293721,0.25750086,0.00490629,7.231e-05,0.25293721,0.25750086,0.00490629,7.231e-05,0.24667617,0.25393784,0.0009,0.0
+[H]c1nc(N([H])C([H])([H])[H])n([H])n1,0.22505084,0.24493676,0.00519032,0.23048572,0.23082619,0.24561485,0.00471375,0.19247011,0.23082619,0.24561485,0.00471375,0.19247011,0.22321173,0.2426411,0.0044,0.1897
+[H]C(=O)N([H])C(=NC([H])([H])[H])OC([H])([H])[H],0.19671164,0.24296121,0.0012155,0.42585843,0.18863426,0.21903729,0.00103747,2.714e-05,0.18863426,0.21903729,0.00103747,2.714e-05,0.19093112,0.23110548,0.0012,0.0
+[H]C(=O)C1(C([H])([H])[H])C2([H])OC1([H])C2([H])[H],0.15088579,0.21624666,0.00021892,0.00013433,0.1464166,0.20400163,0.00015104,0.00027074,0.1464166,0.20400163,0.00015104,0.00027074,0.14807773,0.22297653,0.0003,0.0002
+[H]C(=O)N1C([H])([H])C1([H])C([H])(C([H])([H])[H])C([H])([H])[H],0.1978529,0.24895167,0.00714438,0.21899677,0.19380676,0.2581109,0.00445837,0.18536172,0.19380676,0.2581109,0.00445837,0.18536172,0.19386004,0.25431636,0.0046,0.1867
+[H]C(=O)C(=O)N1C([H])([H])C1([H])C([H])([H])[H],0.12339589,0.17920527,0.00062512,0.02939711,0.11374524,0.16803865,0.00035323,0.0251258,0.11374524,0.16803865,0.00035323,0.0251258,0.11931771,0.17551478,0.0004,0.0159
+[H]C1=C([H])C2([H])C3([H])OC1([H])C2([H])C3([H])[H],0.20639183,0.24717592,0.02885168,0.08544611,0.20966727,0.24159005,0.01790677,0.08156747,0.20966727,0.24159005,0.01790677,0.08156747,0.22006599,0.23586085,0.0202,0.0927
+[H]C1=C([H])C2(OC2([H])[H])C2([H])OC12[H],0.20665846,0.24079769,0.01466879,0.03452579,0.19980362,0.22881095,0.00995464,0.0372171,0.19980362,0.22881095,0.00995464,0.0372171,0.21560462,0.23183312,0.0321,0.1147
+[H]OC([H])(C([H])([H])[H])C1([H])C([H])([H])C1([H])O[H],0.26766108,0.27159676,0.00464139,0.02002511,0.27949396,0.28586748,0.00084466,0.00971385,0.27949396,0.28586748,0.00084466,0.00971385,0.26514271,0.27302544,0.0028,0.0146
+[H]N=c1c([H])noc([H])c1[H],0.17748067,0.20890104,0.0883105,0.26471653,0.15929619,0.172851,0.00427812,0.04911412,0.15929619,0.172851,0.00427812,0.04911412,0.17079249,0.17884427,0.0051,0.0697
+[H]ON=C1C2([H])OC1([H])C2([H])O[H],0.2166471,0.23971251,0.01534541,0.02909864,0.2166802,0.23344449,0.00146558,0.0047948,0.2166802,0.23344449,0.00146558,0.0047948,0.22386954,0.24013479,0.0032,0.0115
+[H]Oc1c(C([H])([H])O[H])c([H])nn1[H],0.22717491,0.23597035,0.02216625,0.07200245,0.22946984,0.24257549,0.02375664,0.07660576,0.22946984,0.24257549,0.02375664,0.07660576,0.22026443,0.23706255,0.019,0.1015
+[H]C#CC1([H])C2([H])C([H])([H])C1([H])C2([H])[H],0.26298876,0.27290591,2.2e-05,0.04058315,0.24250564,0.2524639,1.45e-06,0.00062577,0.24250564,0.2524639,1.45e-06,0.00062577,0.23650028,0.24500775,0.0,0.0004
+[H]C#CC1([H])C2([H])C([H])([H])C1(C([H])([H])[H])C2([H])[H],0.26222678,0.27182841,0.00010262,0.04106626,0.24197578,0.25171375,1.494e-05,0.00297007,0.24197578,0.25171375,1.494e-05,0.00297007,0.23615116,0.24450796,0.0,0.0062
+[H]OC1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.26655058,0.30844807,0.00535849,0.00864103,0.27908364,0.30219228,0.00306023,0.0009949,0.27908364,0.30219228,0.00306023,0.0009949,0.26586667,0.30744853,0.0034,0.0062
+[H]OC([H])(c1c([H])oc([H])c1[H])C([H])([H])[H],0.24106841,0.24896671,0.09901861,0.04438514,0.23736153,0.25126204,0.12124661,0.0049418,0.23736153,0.25126204,0.12124661,0.0049418,0.22848158,0.25140581,0.1291,0.005
+[H]c1onnc(=O)c1N([H])[H],0.13728185,0.13880822,0.08213637,0.03976011,0.12743692,0.1389862,0.00237579,0.08262723,0.12743692,0.1389862,0.00237579,0.08262723,0.13301051,0.14524068,0.0024,0.0899
+[H]c1nc(F)c(N([H])[H])nc1[H],0.16840145,0.18236375,0.12785208,0.00503763,0.17368569,0.17665672,0.08383761,0.03354422,0.17368569,0.17665672,0.08383761,0.03354422,0.17322897,0.18184669,0.1357,0.006
+[H]C#CC1(C([H])([H])[H])C([H])([H])OC([H])([H])C1([H])[H],0.26947691,0.27118428,8.339e-05,0.0190554,0.24890217,0.25882406,4.664e-05,0.01147138,0.24890217,0.25882406,4.664e-05,0.01147138,0.24239488,0.25125881,0.0,0.0055
+[H]C([H])([H])N1C([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],0.25288581,0.2724778,0.01899742,0.03014003,0.25689894,0.27805071,0.01181727,0.0406011,0.25689894,0.27805071,0.01181727,0.0406011,0.25846903,0.27652765,0.0119,0.0312
+[H]N=C1OC([H])([H])OC(=N[H])C1([H])[H],0.24636157,0.2482736,0.0006206,0.02102418,0.23650998,0.23905672,0.00279148,0.01994607,0.23650998,0.23905672,0.00279148,0.01994607,0.23925281,0.24094328,0.0012,0.016
+[H]N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C#N,0.21636039,0.25938639,0.0004203,0.02710311,0.21381141,0.27395243,0.00082672,0.01489583,0.21381141,0.27395243,0.00082672,0.01489583,0.21299909,0.27126882,0.0004,0.0093
+[H]C#CC([H])([H])C1([H])N([H])C1(C([H])([H])[H])C([H])([H])[H],0.25690757,0.27079672,0.00933414,0.00025205,0.24904444,0.25818357,0.00013225,0.02454419,0.24904444,0.25818357,0.00013225,0.02454419,0.24249777,0.25173655,0.0001,0.0053
+[H]c1nc([H])c(=O)n(C([H])([H])[H])c1[H],0.14464114,0.15547752,0.00085247,0.12469737,0.13990333,0.15976777,0.00073586,0.11876061,0.13990333,0.15976777,0.00073586,0.11876061,0.14970573,0.15857334,0.0013,0.1289
+[H]ON=C1C([H])(C([H])([H])[H])N([H])C1([H])C([H])([H])[H],0.21068882,0.22381441,0.00828592,0.00704484,0.20008629,0.21554974,0.00686799,0.00416592,0.20008629,0.21554974,0.00686799,0.00416592,0.21319019,0.22078627,0.0104,0.0071
+[H]OC([H])([H])C([H])(C([H])=O)C([H])([H])OC([H])([H])[H],0.15923008,0.24727392,0.00018159,0.00259603,0.1545198,0.19867896,0.00021964,0.00119258,0.1545198,0.19867896,0.00021964,0.00119258,0.1550748,0.22914307,0.0002,0.0016
+[H]C([H])([H])C12C3([H])OC1([H])C1([H])C3([H])C12[H],0.25674325,0.26787076,0.00687222,0.0036413,0.28241608,0.28832688,0.00514464,0.00055876,0.28241608,0.28832688,0.00514464,0.00055876,0.27353993,0.2736171,0.0063,0.0048
+[H]C([H])([H])C(=O)OC([H])([H])C([H])([H])[H],0.22382584,0.29460399,0.00126121,0.02372206,0.21729125,0.29904596,0.00172912,0.09151049,0.21729125,0.29904596,0.00172912,0.09151049,0.21794555,0.30063888,0.0012,0.0421
+[H]C1([H])OC23C([H])([H])C([H])(C([H])([H])C12[H])C3([H])[H],0.25864783,0.26862466,0.00207161,0.00915623,0.27857859,0.28607273,0.00098928,0.00607168,0.27857859,0.28607273,0.00098928,0.00607168,0.27016267,0.28425971,0.0014,0.0055
+[H]C(=O)N(C([H])([H])[H])C([H])([H])C([H])([H])OC([H])([H])[H],0.21567201,0.25196786,0.00270891,0.23913814,0.21249771,0.26112785,0.00214379,0.16705355,0.21249771,0.26112785,0.00214379,0.16705355,0.21130862,0.25610237,0.0021,0.1923
+[H]ON=C1C([H])([H])OC1(C([H])([H])[H])C([H])([H])[H],0.22974791,0.23061388,0.00418509,0.0342513,0.22005375,0.22365193,0.00398166,0.03213373,0.22005375,0.22365193,0.00398166,0.03213373,0.22539464,0.24005027,0.0038,0.0865
+[H]Oc1nc(C([H])=O)oc1[H],0.14413557,0.16342326,0.00012063,0.23401198,0.1318651,0.16252365,5.074e-05,0.21145297,0.1318651,0.16252365,5.074e-05,0.21145297,0.13787612,0.16647077,0.0001,0.234
+[H]C(=O)c1c(N([H])[H])c([H])n([H])c1[H],0.15132887,0.1661675,0.00061431,0.05414703,0.14630725,0.15392325,0.0012471,0.04338232,0.14630725,0.15392325,0.0012471,0.04338232,0.14938968,0.16599303,0.0005,0.0492
+[H]OC([H])([H])c1c([H])noc1[H],0.23376966,0.24636153,0.06527318,0.00729611,0.23056979,0.23729277,0.02978808,0.04071463,0.23056979,0.23729277,0.02978808,0.04071463,0.22948851,0.24053903,0.0797,0.0068
+[H]C([H])([H])N1C([H])([H])C1([H])C([H])([H])N1C([H])([H])C1([H])[H],0.25710651,0.26275515,0.03213398,0.0725988,0.26282029,0.27257507,0.02420992,0.06794744,0.26282029,0.27257507,0.02420992,0.06794744,0.26465394,0.27051913,0.0227,0.0475
+[H]C#CC1(C([H])([H])[H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],0.25524978,0.26864464,0.00023371,0.07927783,0.23579098,0.24932754,0.00029723,0.03944706,0.23579098,0.24932754,0.00029723,0.03944706,0.23052852,0.24295714,0.0002,0.0332
+[H]N=C(C#N)N([H])C1([H])C([H])([H])C1([H])[H],0.20853789,0.21599381,0.01795243,0.19162614,0.19317215,0.20379793,0.00772512,0.12411729,0.19317215,0.20379793,0.00772512,0.12411729,0.20074319,0.21195908,0.0061,0.1485
+[H]C([H])([H])C1([H])C2([H])C([H])([H])C1([H])C21OC1([H])[H],0.27585952,0.28647625,0.00640306,0.00142861,0.29588346,0.3121697,0.00057583,6.353e-05,0.29588346,0.3121697,0.00057583,6.353e-05,0.28399879,0.3035531,0.0032,0.0029
+[H]C([H])([H])C([H])([H])C1([H])C([H])([H])C2([H])OC2([H])C1([H])[H],0.28260322,0.30396459,0.02022383,0.04533468,0.29871498,0.30820841,0.00710841,0.00043111,0.29871498,0.30820841,0.00710841,0.00043111,0.29966502,0.31171513,0.0069,0.0003
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+[H]OC([H])(C(=O)C([H])=O)C([H])([H])[H],0.1111566,0.17182712,0.00022399,0.00093303,0.09992262,0.14435588,0.00011974,0.01696467,0.09992262,0.14435588,0.00011974,0.01696467,0.10626435,0.16620617,0.0002,0.0011
+[H]C#CC([H])(C#N)O[H],0.2595416,0.27120408,0.00046919,0.0318145,0.2325112,0.2457689,0.00058759,0.01969237,0.2325112,0.2457689,0.00058759,0.01969237,0.22950689,0.24362965,0.0004,0.0117
+[H]C([H])([H])C1([H])C([H])([H])OC(=O)C1([H])[H],0.21912744,0.28623165,0.00049419,0.04018065,0.21293788,0.29347674,0.0008346,0.09225041,0.21293788,0.29347674,0.0008346,0.09225041,0.21335188,0.29354994,0.0005,0.0767
+[H]N=C([H])OC1([H])C(=O)N([H])C1([H])[H],0.21235308,0.23535173,0.00329787,0.00312979,0.20641086,0.2268075,0.00420447,0.00254047,0.20641086,0.2268075,0.00420447,0.00254047,0.20768146,0.22772454,0.0025,0.002
+[H]OC1([H])C2([H])C([H])([H])C([H])([H])C1([H])C([H])([H])C2([H])[H],0.25640977,0.29099699,0.00893857,0.00193577,0.26338614,0.29545483,0.00394399,0.00211222,0.26338614,0.29545483,0.00394399,0.00211222,0.25990225,0.29460832,0.0069,0.0007
+[H]OC1([H])C([H])([H])C([H])(C2([H])OC2([H])[H])C1([H])[H],0.26389373,0.29039924,0.01164993,0.020356,0.27500034,0.29656839,0.00737828,0.00042726,0.27500034,0.29656839,0.00737828,0.00042726,0.26332362,0.29743434,0.009,0.0041
+[H]OC(C#N)(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H],0.27769259,0.30825905,0.01132584,0.00145039,0.27233193,0.28260015,0.00235067,0.00414235,0.27233193,0.28260015,0.00235067,0.00414235,0.27301441,0.27997474,0.0019,0.007
+[H]OC([H])([H])C1(C#N)C([H])([H])C1([H])N([H])[H],0.245216,0.26340483,0.01898277,0.00017235,0.23172639,0.24748413,0.00261191,0.0218968,0.23172639,0.24748413,0.00261191,0.0218968,0.24039939,0.25235027,0.0145,0.0008
+[H]C1=C([H])C2([H])C([H])([H])C([H])(C1([H])[H])C2([H])[H],0.25222241,0.27013262,0.14868846,0.00547504,0.24632212,0.26347599,0.15960824,0.00149328,0.24632212,0.26347599,0.15960824,0.00149328,0.23935203,0.26281648,0.1536,0.0052
+[H]C#CC1([H])OC(=O)N([H])C1([H])[H],0.25775679,0.26272084,0.00095885,0.00299017,0.23545981,0.25235332,0.00066908,0.00722084,0.23545981,0.25235332,0.00066908,0.00722084,0.2300177,0.24758021,0.0003,0.0062
+[H]N=c1oc([H])c([H])nc1[H],0.15940486,0.16053704,0.11827709,0.00179573,0.14792556,0.15325327,0.00107037,0.09965152,0.14792556,0.15325327,0.00107037,0.09965152,0.15476243,0.15584286,0.1178,0.0016
+[H]C([H])([H])C1([H])C([H])([H])C([H])([H])OC2([H])C([H])([H])C21[H],0.26449007,0.28265901,0.017584,0.03326342,0.27341319,0.28962657,0.0090952,0.02672511,0.27341319,0.28962657,0.0090952,0.02672511,0.27298501,0.28614127,0.0157,0.0047
+[H]c1nc([H])c(F)nc1F,0.18187063,0.25115434,0.10840059,0.15696016,0.16869059,0.19538523,0.00366438,0.11818816,0.16869059,0.19538523,0.00366438,0.11818816,0.17527223,0.19063713,0.0037,0.1277
+[H]C#CC([H])(O[H])C([H])([H])C([H])([H])[H],0.2621329,0.27257683,0.00115793,0.0203082,0.24024839,0.25605978,0.00016778,0.00616744,0.24024839,0.25605978,0.00016778,0.00616744,0.23405278,0.24911265,0.0,0.004
+[H]OC([H])([H])C1([H])C([H])([H])C([H])([H])C12N([H])C2([H])[H],0.26022091,0.26681135,0.00365592,0.00677123,0.26013455,0.27804846,0.00791839,0.0411495,0.26013455,0.27804846,0.00791839,0.0411495,0.25945391,0.26559105,0.0028,0.0052
+[H]C([H])([H])C([H])([H])C1([H])C([H])([H])C2([H])C([H])([H])C12C([H])([H])[H],0.271012,0.29054127,0.00646284,0.01738252,0.2789395,0.30422749,0.00649531,0.02297301,0.2789395,0.30422749,0.00649531,0.02297301,0.27144522,0.29333312,0.0053,0.0075
+[H]C1([H])OC2([H])C([H])(C#N)C([H])([H])C12[H],0.25106417,0.26926034,0.00422546,0.02713615,0.25303939,0.26394351,0.01410703,0.01163702,0.25303939,0.26394351,0.01410703,0.01163702,0.25723425,0.26937256,0.006,0.0056
+[H]C1=C2C([H])([H])C([H])([H])C2([H])N([H])C1=O,0.17699548,0.20070011,0.00153177,0.07805763,0.17111102,0.19917065,7.57e-05,0.05872794,0.17111102,0.19917065,7.57e-05,0.05872794,0.18331666,0.21015469,0.0005,0.0939
+[H]N(C(C(=O)[O-])=[N+]([H])[H])C([H])([H])C([H])([H])[H],0.16444128,0.16613778,1.67e-06,8.647e-05,0.15517461,0.1563248,0.00033849,0.00011114,0.15517461,0.1563248,0.00033849,0.00011114,0.16867205,0.1730048,0.0001,0.0
+[H]C([H])([H])C([H])(C([H])([H])C#N)C1([H])C([H])([H])C1([H])[H],0.31294905,0.31534717,0.00415641,0.00071312,0.28570544,0.29747458,2.043e-05,0.02518641,0.28570544,0.29747458,2.043e-05,0.02518641,0.28144471,0.29295827,0.0,0.0091
+[H]C(=O)c1nc([H])nn1C([H])([H])[H],0.14269024,0.19803888,0.00032998,0.2196311,0.13289692,0.17129412,0.00016024,0.00332631,0.13289692,0.17129412,0.00016024,0.00332631,0.13726241,0.18670862,0.0003,0.0034
+[H]C1([H])OC([H])(C([H])([H])[H])C([H])([H])OC1=O,0.21108264,0.26513703,0.00181625,0.01667635,0.20456027,0.25874158,0.00278628,0.01208274,0.20456027,0.25874158,0.00278628,0.01208274,0.20701262,0.26800181,0.0017,0.0181
+[H]OC1([H])C2(O[H])C([H])([H])C1(O[H])C2([H])[H],0.25378556,0.26243282,6.3e-07,0.00180093,0.26623267,0.27159831,0.00125336,9.984e-05,0.26623267,0.27159831,0.00125336,9.984e-05,0.25608767,0.26417988,0.0,0.0008
+[H]OC([H])(C([H])([H])[H])C([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[H],0.27437536,0.27975144,0.00885439,0.00734929,0.27947793,0.28534548,0.00338573,0.00240782,0.27947793,0.28534548,0.00338573,0.00240782,0.27371633,0.2804635,0.0055,0.0052
+[H]C([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C2([H])OC21[H],0.27958558,0.29562111,0.03376859,0.002292,0.29256851,0.30859617,0.01076302,0.02526996,0.29256851,0.30859617,0.01076302,0.02526996,0.29603052,0.30571396,0.0181,0.0037
+[H]C1=C([H])C2([H])OC2([H])C([H])=C([H])C1([H])[H],0.21709972,0.22186878,0.03253141,0.04228026,0.2024748,0.20817083,0.02949043,0.01532397,0.2024748,0.20817083,0.02949043,0.01532397,0.20784683,0.2176442,0.0152,0.036
+[H]N=C([H])OC([H])([H])C1([H])N([H])C1([H])[H],0.23681171,0.2742803,0.00232948,0.2786933,0.22942991,0.25983618,0.00202666,0.00109973,0.22942991,0.25983618,0.00202666,0.00109973,0.22884172,0.26727049,0.0015,0.0106
+[H]c1c(N([H])[H])oc(C([H])([H])C([H])([H])[H])c1[H],0.20457207,0.21785929,0.03865394,0.26413425,0.20703671,0.21805928,0.24608547,0.05780765,0.20703671,0.21805928,0.24608547,0.05780765,0.19716748,0.20853037,0.0521,0.2276
+[H]C(=O)C1(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1([H])[H],0.16044542,0.25218175,6.106e-05,0.15782848,0.15701718,0.24328799,6.155e-05,0.12199437,0.15701718,0.24328799,6.155e-05,0.12199437,0.15741941,0.2464226,0.0001,0.1323
+[H]C1([H])C2([H])OC3([H])C([H])([H])C3([H])C([H])([H])C12[H],0.27647544,0.28895289,0.0110583,0.00192511,0.28385406,0.29274512,0.01027308,0.00074545,0.28385406,0.29274512,0.01027308,0.00074545,0.28148513,0.29042624,0.0107,0.0047
+[H]c1nn([H])c([H])c1C1([H])C([H])([H])C1([H])[H],0.22657715,0.26393558,0.04732379,0.08424145,0.2331058,0.25361494,0.06660489,0.00668415,0.2331058,0.25361494,0.06660489,0.00668415,0.23059099,0.25159323,0.0789,0.0
+[H]C([H])([H])c1nnn2c1C([H])([H])C2([H])[H],0.22732683,0.23193509,0.00730594,0.05101372,0.2156274,0.23997977,0.00845467,0.06791395,0.2156274,0.23997977,0.00845467,0.06791395,0.22001086,0.23516261,0.0084,0.0846
+[H]C1([H])OC1([H])C1(C#N)OC1([H])[H],0.26383581,0.2750272,0.00896208,0.00429132,0.24727335,0.2624605,0.00470337,0.01144414,0.24727335,0.2624605,0.00470337,0.01144414,0.25920402,0.26683685,0.0093,0.007
+[H]OC1([H])C(=O)C([H])(C([H])([H])[H])C([H])=C1[H],0.1651612,0.23329156,6.826e-05,0.00600819,0.16116116,0.20385515,0.00012043,0.00348288,0.16116116,0.20385515,0.00012043,0.00348288,0.16218212,0.21887163,0.0001,0.005
+[H]Oc1c(C([H])([H])[H])c(C([H])([H])[H])n([H])c1[H],0.20640847,0.21136961,2.27e-06,0.00068739,0.21080617,0.21861461,7.72e-06,0.00063718,0.21080617,0.21861461,7.72e-06,0.00063718,0.20379706,0.20793503,0.0,0.0011
+[H]C1([H])OC([H])([H])C([H])(C([H])(C([H])([H])[H])C([H])([H])[H])O1,0.27738895,0.29357482,0.034344,0.01799406,0.28425933,0.30398845,0.03278102,0.02471905,0.28425933,0.30398845,0.03278102,0.02471905,0.28413843,0.29856254,0.0348,0.0118
+[H]OC1([H])C([H])([H])C2([H])N([H])C12C#N,0.24472696,0.25372955,0.00400511,0.10912091,0.22898487,0.23875224,0.00272551,0.06582218,0.22898487,0.23875224,0.00272551,0.06582218,0.23365221,0.24553327,0.0039,0.0806
+[H]N1C2([H])C3([H])OC([H])([H])C3(C([H])([H])[H])C12[H],0.23615087,0.24281071,0.00119087,0.01431393,0.24667699,0.25716393,0.00191333,0.00911958,0.24667699,0.25716393,0.00191333,0.00911958,0.23848842,0.25254136,0.0025,0.0126
+[H]C([H])([H])OC([H])([H])C1([H])N(C([H])([H])C([H])([H])[H])C1([H])[H],0.25182262,0.26615468,0.03455,0.01557198,0.25408364,0.27934881,0.02589627,0.01209893,0.25408364,0.27934881,0.02589627,0.01209893,0.25781122,0.27240805,0.0297,0.0115
+[H]c1c(N([H])[H])c(N([H])[H])c([H])n1[H],0.19705368,0.20667751,0.00670421,0.00197835,0.20558928,0.21315235,0.00737361,1.025e-05,0.20558928,0.21315235,0.00737361,1.025e-05,0.19470895,0.20208454,0.0054,0.002
+[H]c1nn(C([H])([H])[H])c(C#N)c1[H],0.21625934,0.23271642,0.08586776,0.26592014,0.21495834,0.21974794,0.11046013,0.19268865,0.21495834,0.21974794,0.11046013,0.19268865,0.2154172,0.21869891,0.188,0.1683
+[H]C([H])([H])C1([H])OC([H])([H])C([H])([H])C1=O,0.15845704,0.2251114,0.00034809,0.00905223,0.15472023,0.20657011,0.00043524,0.00966278,0.15472023,0.20657011,0.00043524,0.00966278,0.15608541,0.22758122,0.0003,0.0106
+[H]OC1([H])C([H])=C(C([H])([H])[H])C(=O)C1([H])[H],0.14395883,0.21954047,0.0002861,0.07431249,0.13846025,0.19761452,0.00041843,0.03185455,0.13846025,0.19761452,0.00041843,0.03185455,0.14514514,0.21472263,0.0004,0.1455
+[H]OC1([H])C(=O)N([H])C([H])([H])C1([H])[H],0.21920349,0.27028135,0.00046444,0.00496418,0.21577791,0.2615899,0.00123494,0.00944497,0.21577791,0.2615899,0.00123494,0.00944497,0.21599416,0.26865594,0.0005,0.0011
+[H]C([H])([H])C1([H])OC1([H])C([H])([H])C1([H])C([H])([H])C1([H])[H],0.28743109,0.29723722,0.0647491,0.02162425,0.304438,0.30665867,0.04648211,0.01860566,0.304438,0.30665867,0.04648211,0.01860566,0.30182221,0.30603001,0.0352,0.0312
+[H]N1C([H])([H])C2(N([H])[H])C([H])([H])C12C#N,0.21542076,0.23200889,0.01547052,0.00201058,0.19968526,0.22507167,0.01534001,0.07535762,0.19968526,0.22507167,0.01534001,0.07535762,0.20758224,0.23210139,0.0128,0.0222
+[H]OC12C3([H])OC([H])(C1([H])C([H])([H])[H])C32[H],0.2355728,0.23778312,0.00302905,0.00075975,0.24997375,0.25521146,0.00098641,0.00072397,0.24997375,0.25521146,0.00098641,0.00072397,0.24089183,0.24841809,0.0023,0.0009
+[H]Oc1c(C([H])([H])[H])nn([H])c1[H],0.22057858,0.24549461,1.769e-05,0.00037409,0.22591971,0.22668781,0.11742823,0.00033851,0.22591971,0.22668781,0.11742823,0.00033851,0.21600886,0.22332933,0.0,0.1297
+[H]N=C1OC2([H])C1([H])C([H])([H])C2([H])C([H])([H])[H],0.25255259,0.2684627,0.01242741,0.14047223,0.2440019,0.27489189,0.01196159,0.09795332,0.2440019,0.27489189,0.01196159,0.09795332,0.2453532,0.27422714,0.0096,0.1509
+[H]OC([H])([H])C(O[H])(C([H])([H])[H])C1([H])C([H])([H])C1([H])[H],0.27263682,0.2838302,0.01956706,0.00444519,0.28203908,0.28945759,0.00925107,0.00310592,0.28203908,0.28945759,0.00925107,0.00310592,0.27505768,0.28301758,0.0145,0.0028
+[H]C(=O)Oc1noc([H])n1,0.21440071,0.23605668,0.00079144,0.00677283,0.20502107,0.22580262,0.00077343,0.00671861,0.20502107,0.22580262,0.00077343,0.00671861,0.2056382,0.23331044,0.0008,0.0056
+[H]OC([H])([H])C1(O[H])C([H])(O[H])C1([H])O[H],0.23551194,0.24448338,0.00253965,0.0049686,0.23991326,0.24607664,0.00055177,0.00612195,0.23991326,0.24607664,0.00055177,0.00612195,0.23501929,0.2439016,0.0021,0.0038
+[H]N1C2=NC([H])([H])C3(N([H])[H])C2([H])C13[H],0.13389798,0.14751254,0.00297509,0.00348962,0.12604586,0.13798845,0.00269445,0.00585509,0.12604586,0.13798845,0.00269445,0.00585509,0.12939437,0.14863265,0.0052,0.0044
+[H]C([H])([H])C1([H])C2([H])OC2([H])C1(C([H])([H])[H])C([H])([H])[H],0.27940065,0.28348917,0.01247087,0.0114126,0.2920255,0.29916163,0.00805438,0.0078833,0.2920255,0.29916163,0.00805438,0.0078833,0.29137438,0.29679123,0.0082,0.0066
+[H]C(=O)OC(C#N)(C([H])([H])[H])C([H])([H])[H],0.21379367,0.30643575,0.0012226,0.0005806,0.20738618,0.27642391,0.0017325,0.00843306,0.20738618,0.27642391,0.0017325,0.00843306,0.20616004,0.27467916,0.0013,0.0004
+[H]C#CC([H])([H])C12C([H])([H])N(C1([H])[H])C2([H])[H],0.23703538,0.26768385,0.01579067,8.617e-05,0.24569516,0.24689566,5.723e-05,0.02838176,0.24569516,0.24689566,5.723e-05,0.02838176,0.24198328,0.24616903,0.0,0.0043
+[H]C#CC([H])([H])C1=NC([H])([H])C([H])([H])O1,0.25038705,0.25870429,0.00805435,0.13130507,0.24010692,0.24501906,0.01007042,0.00078703,0.24010692,0.24501906,0.01007042,0.00078703,0.24037734,0.24428747,0.0007,0.0065
+[H]c1oc(=NC([H])([H])C([H])([H])[H])oc1[H],0.22866926,0.23784241,0.06997553,0.00600945,0.21685386,0.24848538,0.0526066,0.00011743,0.21685386,0.24848538,0.0526066,0.00011743,0.22428848,0.24021197,0.0784,0.008
+[H]OC([H])([H])C12C([H])([H])OC1(C([H])([H])[H])C2([H])[H],0.25066501,0.25381533,0.00705404,0.00924621,0.26273276,0.26625034,0.00933836,0.00517612,0.26273276,0.26625034,0.00933836,0.00517612,0.25928854,0.26099371,0.0114,0.0056
+[H]C([H])([H])C1([H])OC2([H])C([H])([H])C2([H])C1([H])C([H])([H])[H],0.2484196,0.26346067,0.00767932,0.01491555,0.25780424,0.27274316,0.00813695,0.0090587,0.25780424,0.27274316,0.00813695,0.0090587,0.258752,0.2737053,0.0068,0.012
+[H]C(=O)C#CC([H])(C([H])=O)C([H])([H])[H],0.14765516,0.16265565,0.00031562,0.00374221,0.13801057,0.1544956,0.00027643,0.00929879,0.13801057,0.1544956,0.00027643,0.00929879,0.14331869,0.1568057,0.0003,0.0036
+[H]C#CC([H])([H])OC([H])([H])C#CC([H])([H])[H],0.24919958,0.25635155,0.00780459,0.00014181,0.22421009,0.23158171,0.00342902,0.00096019,0.22421009,0.23158171,0.00342902,0.00096019,0.22579888,0.22913939,0.0014,0.0004
+[H]C#CC([H])(O[H])C([H])(O[H])C([H])([H])C([H])([H])[H],0.25608338,0.26537965,0.00499085,0.00247348,0.23483134,0.25089704,0.0002506,0.00306392,0.23483134,0.25089704,0.0002506,0.00306392,0.2317486,0.24619843,0.0,0.0032
+[H]OC([H])([H])C1([H])OC2([H])C([H])(C([H])([H])[H])C12[H],0.25364157,0.26637463,0.00640449,0.01531544,0.26607161,0.28018325,0.00172789,0.01151839,0.26607161,0.28018325,0.00172789,0.01151839,0.25982141,0.27383025,0.0039,0.0099
+[H]C1=C([H])C2(C([H])([H])C2([H])[H])C([H])(C([H])([H])[H])C1([H])[H],0.24842478,0.26278121,0.30779664,0.01431006,0.2386491,0.26401448,0.27924567,0.00627964,0.2386491,0.26401448,0.27924567,0.00627964,0.23774609,0.25792882,0.2977,0.0093
+[H]C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C1([H])C([H])([H])C1([H])C([H])([H])[H],0.29411372,0.30279504,0.00481661,0.00421447,0.29856223,0.30706174,0.00595108,0.00447655,0.29856223,0.30706174,0.00595108,0.00447655,0.290316,0.29893739,0.0045,0.0023
+[H]Oc1c(O[H])n([H])c(=O)n1[H],0.17747682,0.21888713,0.0105227,0.0184244,0.18222819,0.22297844,0.01715205,0.0092265,0.18222819,0.22297844,0.01715205,0.0092265,0.17057199,0.21482921,0.0098,0.0048
+[H]c1nnn([H])c1N([H])[H],0.22079383,0.22533947,0.06293467,0.02310301,0.21372023,0.2289206,0.02160604,0.10793235,0.21372023,0.2289206,0.02160604,0.10793235,0.21422652,0.21769933,0.0343,0.009
+[H]OC([H])([H])C([H])([H])C1([H])OC([H])([H])C1([H])[H],0.26373396,0.26725211,0.00436806,0.00114823,0.27885559,0.2795419,0.00813975,0.00063767,0.27885559,0.2795419,0.00813975,0.00063767,0.26375726,0.27090133,0.0004,0.0029
+[H]C(=O)c1c([H])noc1[H],0.14913793,0.21822202,0.00015453,0.17837469,0.14131277,0.21279402,0.00011215,0.12713651,0.14131277,0.21279402,0.00011215,0.12713651,0.1459132,0.21063243,0.0002,0.1437
+[H]C#CC1([H])OC1([H])C([H])([H])C#N,0.25388735,0.26569909,0.01760811,0.03041391,0.23226008,0.2461029,0.01009628,0.00159027,0.23226008,0.2461029,0.01009628,0.00159027,0.2272762,0.24092858,0.0081,0.0008
+[H]c1nnoc(=NC([H])([H])[H])n1,0.11556207,0.13554541,0.00526395,0.0011189,0.10476827,0.1236423,0.00532091,0.00513018,0.10476827,0.1236423,0.00532091,0.00513018,0.11653946,0.14373764,0.0058,0.0153
+[H]OC1([H])C(=O)N2C([H])([H])C21[H],0.17399329,0.23665259,0.00116959,0.00635117,0.16640285,0.22687923,0.00108677,0.00278715,0.16640285,0.22687923,0.00108677,0.00278715,0.17067122,0.23385433,0.0008,0.003
+[H]C#CC12OC(=O)C1([H])C2([H])[H],0.22033078,0.22998152,0.00469381,0.01661493,0.20991094,0.21292821,0.01926823,0.00157331,0.20991094,0.21292821,0.01926823,0.00157331,0.20929108,0.21469323,0.0105,0.0022
+[H]OC([H])([H])C#CC([H])(C([H])([H])[H])C([H])([H])[H],0.24712083,0.26781822,0.0001328,0.00127498,0.22591879,0.24738729,0.0016577,0.01989684,0.22591879,0.24738729,0.0016577,0.01989684,0.223186,0.2436811,0.0006,0.019
+[H]C#CC1(C([H])([H])[H])N(C([H])([H])[H])C1([H])C([H])([H])[H],0.23909233,0.24942699,0.01443108,0.02695318,0.22806527,0.23751861,0.01475766,0.03493787,0.22806527,0.23751861,0.01475766,0.03493787,0.2316016,0.24182894,0.0074,0.029
+[H]C([H])([H])OC12C(=O)OC1([H])C2([H])[H],0.21576361,0.24178374,0.00428168,0.00132668,0.20648684,0.23757302,0.00527513,0.00374993,0.20648684,0.23757302,0.00527513,0.00374993,0.21000034,0.2435488,0.0032,0.0029
+[H]C([H])([H])OC([H])([H])C([H])([H])C1([H])OC([H])([H])C1([H])[H],0.26368436,0.27431507,0.00454348,0.00470964,0.27910054,0.2889955,0.00745964,0.05550017,0.27910054,0.2889955,0.00745964,0.05550017,0.27108875,0.27915155,0.0028,0.0384
+[H]C([H])([H])C1([H])C([H])([H])OC1(C([H])([H])[H])C([H])([H])[H],0.25996038,0.27113365,0.00248765,0.00408329,0.27176095,0.28552083,0.0021072,0.00237166,0.27176095,0.28552083,0.0021072,0.00237166,0.27341498,0.28024301,0.0023,0.0026
+[H]OC([H])([H])C1(O[H])C([H])([H])N(C([H])([H])[H])C1([H])[H],0.23613233,0.25874923,0.02427297,0.01133275,0.25060051,0.2653817,0.03155862,0.01136283,0.25060051,0.2653817,0.03155862,0.01136283,0.24178851,0.26061519,0.0159,0.0064
+[H]C([H])([H])C(=O)C1([H])C([H])(C([H])([H])[H])C1([H])C([H])([H])[H],0.16588195,0.25596685,4.457e-05,0.05031126,0.16238781,0.24075985,8.72e-05,0.01533807,0.16238781,0.24075985,8.72e-05,0.01533807,0.16420701,0.25635227,0.0,0.0173
+[H]c1c([H])c(C#N)n(C([H])([H])[H])c1[H],0.20801649,0.22706862,0.22926766,0.16544447,0.20462543,0.21348537,0.27218953,0.00169751,0.20462543,0.21348537,0.27218953,0.00169751,0.20114743,0.21806315,0.2984,0.0003
+[H]N([H])C([H])(C#N)C#CC([H])([H])C([H])([H])[H],0.25504874,0.2629345,0.02557239,0.00797828,0.23144374,0.24040546,0.00152054,0.02141517,0.23144374,0.24040546,0.00152054,0.02141517,0.23321122,0.24259332,0.0005,0.0117
+[H]c1nnn(C([H])([H])[H])c1C([H])([H])[H],0.22413836,0.23830711,0.00772056,0.09044433,0.21123193,0.24487425,0.00826789,0.13632645,0.21123193,0.24487425,0.00826789,0.13632645,0.21680265,0.23922708,0.0085,0.1476
+[H]OC([H])([H])C([H])(N([H])[H])C([H])(C#N)O[H],0.27279629,0.2758183,0.01252123,0.00780623,0.2628898,0.27274128,0.00642047,0.00062294,0.2628898,0.27274128,0.00642047,0.00062294,0.26886174,0.27234925,0.0123,0.0023
+[H]C(=O)c1nc(N([H])[H])nn1[H],0.14863335,0.158626,0.00041782,0.11974781,0.13899552,0.14592092,0.00027561,0.07550593,0.13899552,0.14592092,0.00027561,0.07550593,0.14283728,0.16039243,0.0003,0.0991
+[H]OC1(C([H])=O)C2([H])C([H])([H])C1([H])C2([H])[H],0.16351198,0.21406283,0.00016853,0.09022101,0.16003752,0.19183443,0.00010424,0.05537774,0.16003752,0.19183443,0.00010424,0.05537774,0.16033363,0.20905589,0.0002,0.0745
+[H]C#CC1([H])C([H])(O[H])C([H])([H])C1([H])C([H])([H])[H],0.26189843,0.26973793,0.00015766,0.00634457,0.24151301,0.24998229,0.00018472,0.00586963,0.24151301,0.24998229,0.00018472,0.00586963,0.2367318,0.24537157,0.0002,0.0018
+[H]N=c1c([H])c(C([H])([H])[H])nnn1[H],0.14979597,0.15157658,0.00389971,0.02385817,0.13648169,0.14514656,0.00331656,0.02330262,0.13648169,0.14514656,0.00331656,0.02330262,0.14609694,0.15303889,0.0042,0.0298
+[H]OC1(C([H])([H])C([H])([H])[H])C(=O)OC1([H])[H],0.21105945,0.26752582,0.00215447,0.00520039,0.20247271,0.25356647,0.00293296,0.00385667,0.20247271,0.25356647,0.00293296,0.00385667,0.20426378,0.26319499,0.0021,0.0052
+[H]C1=C(C([H])([H])C([H])([H])[H])C2([H])C([H])([H])C1([H])C2([H])[H],0.23239946,0.25594838,0.13759323,0.02458031,0.22240095,0.26140246,0.12733782,0.01677959,0.22240095,0.26140246,0.12733782,0.01677959,0.2194927,0.25216285,0.1355,0.0206
+[H]C(=O)C12N(C([H])([H])[H])C1([H])C([H])([H])C2([H])[H],0.16054994,0.21614202,0.00051868,0.00478069,0.15419712,0.19572478,0.00043209,0.00309354,0.15419712,0.19572478,0.00043209,0.00309354,0.15630223,0.21127922,0.0004,0.006
+[H]C1=C(C([H])([H])[H])C([H])([H])OC1(C([H])([H])[H])C([H])([H])[H],0.23383978,0.25379748,0.09799326,5.21e-06,0.2238822,0.26607044,0.10480015,0.00094771,0.2238822,0.26607044,0.10480015,0.00094771,0.23841125,0.25623835,0.2001,0.0001
+[H]OC1([H])C(=O)C2(C([H])([H])[H])N([H])C12[H],0.15291427,0.21598952,0.0008873,0.02087403,0.14461679,0.2011432,0.00078072,0.01457841,0.14461679,0.2011432,0.00078072,0.01457841,0.14887519,0.21285209,0.0007,0.0199
+[H]C(=O)C12N=C([H])OC1([H])C2([H])[H],0.16143467,0.23060171,0.00012963,0.01027352,0.15657482,0.20899287,0.00017039,0.01329413,0.15657482,0.20899287,0.00017039,0.01329413,0.15744881,0.22292141,0.0002,0.0246
+[H]c1oc([H])c([H])c1[H],0.24701401,0.28963534,0.16730295,1e-08,0.24194874,0.25983567,0.15888554,0.00011504,0.24194874,0.25983567,0.15888554,0.00011504,0.23123043,0.25884387,0.1517,0.0001
+[H]N1C2([H])C([H])([H])C([H])(OC([H])([H])[H])C12C([H])([H])[H],0.238787,0.26628922,0.01113913,0.03079373,0.24649669,0.27643581,0.00872401,0.03284356,0.24649669,0.27643581,0.00872401,0.03284356,0.24034059,0.27350318,0.0091,0.0278
+[H]C([H])([H])C([H])([H])C1([H])C2([H])N3C([H])([H])C2([H])C31[H],0.24693858,0.2577077,0.00170222,0.01300345,0.26440591,0.28335867,0.00375933,0.01314799,0.26440591,0.28335867,0.00375933,0.01314799,0.2599831,0.2734848,0.0032,0.0062
+[H]OC1([H])C([H])([H])C1([H])C([H])(C([H])([H])[H])C([H])([H])[H],0.26584493,0.29257585,0.00465896,0.0127409,0.27877309,0.29865014,0.00017856,0.00943757,0.27877309,0.29865014,0.00017856,0.00943757,0.26343019,0.28858143,0.0021,0.0111
+[H]C(=O)c1oc([H])c([H])c1C([H])([H])[H],0.14684974,0.19548971,0.00021576,0.36520775,0.13776119,0.19259258,0.00015927,0.34954882,0.13776119,0.19259258,0.00015927,0.34954882,0.144344,0.18823372,0.0003,0.3518
+[H]OC12C([H])([H])C3([H])C([H])([H])C([H])([H])C1([H])C32[H],0.25841795,0.27078344,0.00592708,0.02530455,0.27605047,0.28731457,0.001944,0.03381473,0.27605047,0.28731457,0.001944,0.03381473,0.25841023,0.2724007,0.003,0.0215
+[H]C#CC([H])([H])N([H])C1([H])C([H])([H])OC1([H])[H],0.24044214,0.25944882,0.02692706,0.00106599,0.23366908,0.24285803,0.0321727,0.00283281,0.23366908,0.24285803,0.0321727,0.00283281,0.23623569,0.23889634,0.0075,0.0187
+[H]c1nc2n(c1[H])C([H])([H])C2([H])[H],0.24687199,0.25308437,0.05137999,0.01326922,0.24787862,0.25199083,0.11283323,0.001641,0.24787862,0.25199083,0.11283323,0.001641,0.24286894,0.24938092,0.1227,0.0135
+[H]OC1([H])C([H])([H])OC([H])([H])OC1([H])C([H])([H])[H],0.27430066,0.2878856,0.00268174,0.00263278,0.2821672,0.30591034,0.0028056,0.00407558,0.2821672,0.30591034,0.0028056,0.00407558,0.28022463,0.29257608,0.0046,0.0016
+[H]C([H])([H])C12C(=O)C([H])([H])C1([H])C([H])([H])C2([H])[H],0.15871783,0.24865185,0.00039804,0.01383106,0.15451358,0.23265049,0.00038336,0.00713473,0.15451358,0.23265049,0.00038336,0.00713473,0.15540922,0.24189508,0.0003,0.0098
+[H]C([H])([H])C([H])([H])OC1([H])C([H])([H])C1([H])C([H])([H])[H],0.26968103,0.28590345,0.01858002,0.00770241,0.27930155,0.29476283,0.01536167,0.00631895,0.27930155,0.29476283,0.01536167,0.00631895,0.27426757,0.28877987,0.0151,0.0056
+[H]C1=C([H])C([H])(C([H])([H])[H])OC([H])([H])C([H])([H])C1([H])[H],0.23266561,0.26640066,0.00315813,0.26667432,0.22270839,0.2549274,0.00136801,0.25545678,0.22270839,0.2549274,0.00136801,0.25545678,0.23782326,0.25172185,0.0071,0.282
+[H]C([H])([H])C([H])([H])C([H])([H])C1([H])OC1(C([H])([H])[H])C([H])([H])[H],0.28020969,0.30393472,0.01724089,0.01749417,0.29854336,0.30629579,0.01870405,0.00222318,0.29854336,0.30629579,0.01870405,0.00222318,0.29853314,0.31035173,0.0213,0.0054
+[H]C([H])([H])C([H])([H])C([H])(C([H])([H])C([H])([H])[H])C1([H])C([H])([H])C1([H])[H],0.30624521,0.30822995,0.00601712,0.00040322,0.30992972,0.31177429,0.00599462,0.00072579,0.30992972,0.31177429,0.00599462,0.00072579,0.30318193,0.30411169,0.0003,0.0043
+[H]C(=O)C([H])([H])C1([H])C([H])([H])C([H])=C([H])C1([H])[H],0.16186877,0.26948571,0.00012983,0.07627543,0.15652882,0.211128,0.00011884,0.00097019,0.15652882,0.211128,0.00011884,0.00097019,0.1568351,0.24665412,0.0001,0.0334
+[H]C([H])([H])OC12C([H])([H])OC1(C([H])([H])[H])C2([H])[H],0.2498327,0.25866265,0.0042073,0.01114885,0.26054371,0.27609024,0.00677623,0.00885842,0.26054371,0.27609024,0.00677623,0.00885842,0.25698436,0.26817085,0.0061,0.008
+[H]C([H])([H])OC([H])([H])C([H])([H])C1([H])OC1([H])C([H])([H])[H],0.27504904,0.29074643,0.03701184,0.05743886,0.29000948,0.30896623,0.05774549,0.02095333,0.29000948,0.30896623,0.05774549,0.02095333,0.27964767,0.30606308,0.0389,0.0415
+[H]C1=NC2([H])C3([H])C([H])([H])C2(O1)C3([H])[H],0.21630225,0.24490799,0.00426084,0.05201329,0.20665655,0.24626737,0.00312164,0.04539469,0.20665655,0.24626737,0.00312164,0.04539469,0.21002974,0.24679377,0.003,0.0549
+[H]C#CC1([H])C([H])([H])C1([H])C(=O)N([H])[H],0.21063486,0.2554798,0.00097039,0.00507496,0.20695796,0.2323524,0.00233052,0.01123392,0.20695796,0.2323524,0.00233052,0.01123392,0.20867369,0.22964653,0.0012,0.0032
+[H]OC([H])([H])C([H])(O[H])C(F)(F)F,0.28682942,0.29731533,0.01627221,0.00403051,0.28665833,0.30357037,0.0025158,0.00532862,0.28665833,0.30357037,0.0025158,0.00532862,0.28253616,0.29275615,0.0105,0.003
+[H]OC1([H])C2([H])OC([H])([H])C([H])([H])C12O[H],0.25276048,0.25882001,0.00679404,0.00415421,0.26318882,0.2708031,0.00324193,0.00192787,0.26318882,0.2708031,0.00324193,0.00192787,0.25706521,0.25823383,0.007,0.0003
+[H]OC([H])([H])C1([H])N([H])C1(C([H])=O)C([H])([H])[H],0.16522059,0.23033649,0.00024288,0.19251271,0.1596001,0.21129646,0.00018147,0.12388533,0.1596001,0.21129646,0.00018147,0.12388533,0.16006536,0.22977883,0.0002,0.1551
+[H]C1=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.25884633,0.27646704,0.06719104,0.28388164,0.25631992,0.26916159,0.21720931,0.17270087,0.25631992,0.26916159,0.21720931,0.17270087,0.24745158,0.26052332,0.1399,0.2031
+[H]OC([H])([H])C1([H])C([H])([H])N(C([H])=O)C1([H])[H],0.20943937,0.24557448,0.00190892,0.25951363,0.20465743,0.25425108,0.00205295,0.20177407,0.20465743,0.25425108,0.00205295,0.20177407,0.20514208,0.25005343,0.0018,0.2235
+[H]C1([H])OC([H])([H])C([H])([H])C1=O,0.16038445,0.23551223,0.00017213,0.00706924,0.1560894,0.21421885,0.00024542,0.0102938,0.1560894,0.21421885,0.00024542,0.0102938,0.15755171,0.23571385,0.0001,0.01
+[H]N(C([H])([H])[H])C([H])([H])C(=O)OC([H])([H])C([H])([H])[H],0.22168104,0.24502566,0.00127838,0.00057292,0.20179888,0.22751754,0.00166084,0.00026379,0.20179888,0.22751754,0.00166084,0.00026379,0.21385167,0.23751456,0.0013,0.0001
+[H]OC([H])([H])c1nc(C([H])([H])[H])oc1[H],0.23864015,0.25207,0.16288725,0.00280254,0.23247122,0.24255613,0.16085798,0.00244747,0.23247122,0.24255613,0.16085798,0.00244747,0.23017572,0.24936255,0.1757,0.0028
+[H]N=C1OC([H])([H])C2(C1([H])[H])C([H])([H])C2([H])[H],0.2501391,0.2778389,0.00925685,0.24055423,0.2416758,0.28107838,0.00940462,0.15829624,0.2416758,0.28107838,0.00940462,0.15829624,0.24323643,0.27878038,0.007,0.2311
+[H]C#CC1([H])C([H])(O[H])C([H])([H])C1([H])O[H],0.26187286,0.26818453,-4e-08,0.00394609,0.2404199,0.24709015,1.275e-05,0.00542268,0.2404199,0.24709015,1.275e-05,0.00542268,0.23762114,0.24557002,0.0001,0.0015
+[H]OC([H])([H])C([H])(O[H])C1([H])OC1([H])C([H])([H])[H],0.26595416,0.28766409,0.0060138,0.01401578,0.27168583,0.2884849,0.00776905,0.00671798,0.27168583,0.2884849,0.00776905,0.00671798,0.26426807,0.28800079,0.0045,0.0103
+[H]N=C(N([H])C([H])=O)C([H])([H])[H],0.20077418,0.22762969,0.0006644,0.00312451,0.1936143,0.21475785,0.00059928,0.00202227,0.1936143,0.21475785,0.00059928,0.00202227,0.19571588,0.22119419,0.0008,0.0021
+[H]C(=O)Oc1c([H])noc1[H],0.21805994,0.22836441,0.00179023,0.06893572,0.21098864,0.2287461,0.00233828,0.04400851,0.21098864,0.2287461,0.00233828,0.04400851,0.20964388,0.22683154,0.0016,0.0786
+[H]C#CC([H])([H])C([H])(O[H])C([H])([H])C#N,0.26854336,0.27189081,4.704e-05,0.00268488,0.24416153,0.25357375,0.00025012,0.02802244,0.24416153,0.25357375,0.00025012,0.02802244,0.23982242,0.24911265,0.0,0.0089
+[H]C(=O)OC([H])([H])C(=O)N([H])[H],0.21453084,0.22011869,0.00012988,0.00245886,0.20962075,0.21446515,0.00110817,0.00286381,0.20962075,0.21446515,0.00110817,0.00286381,0.21008854,0.21319019,0.0005,0.002
+[H]C([H])(C#N)C1([H])N2C([H])([H])C2([H])C1([H])[H],0.25557238,0.26511887,0.00836002,0.00173724,0.24907568,0.26155825,0.0022631,0.00185919,0.24907568,0.26155825,0.0022631,0.00185919,0.25957886,0.27446234,0.0075,0.0003
+[H]C1([H])C2([H])OC3([H])C([H])([H])C3([H])OC12[H],0.26276786,0.28718024,0.00205964,0.0,0.27145249,0.28944554,0.0073714,2.316e-05,0.27145249,0.28944554,0.0073714,2.316e-05,0.27023984,0.28510494,0.0056,0.0001
+[H]OC1([H])C2([H])N3C([H])([H])C1(C([H])([H])[H])C32[H],0.25578467,0.26190904,0.00846901,0.00884988,0.26617835,0.27992589,0.00519193,0.00263164,0.26617835,0.27992589,0.00519193,0.00263164,0.26007865,0.27150769,0.0059,0.0092
+[H]c1nonc1OC([H])([H])C([H])([H])[H],0.21226323,0.23220639,0.06971025,0.00026982,0.21899807,0.22101163,0.05762099,0.00070354,0.21899807,0.22101163,0.05762099,0.00070354,0.22166091,0.22474785,0.0702,0.0009
+[H]OC([H])([H])C([H])([H])C1(C([H])([H])O[H])N([H])C1([H])[H],0.25946143,0.26585609,0.01395848,0.00561526,0.26526179,0.27811512,0.00848388,0.00293065,0.26526179,0.27811512,0.00848388,0.00293065,0.25939879,0.26452164,0.0114,0.0034
+[H]N([H])c1c(C([H])([H])[H])nnn1C([H])([H])[H],0.21366339,0.21928412,0.02441082,0.07045184,0.21258108,0.220591,0.02824754,0.02396443,0.21258108,0.220591,0.02824754,0.02396443,0.20873617,0.2153437,0.0157,0.0431
+[H]OC12C([H])([H])C([H])(C1([H])[H])C2([H])C#N,0.27267025,0.30422642,0.00174543,0.00751768,0.27639718,0.28184097,4.99e-06,0.01622571,0.27639718,0.28184097,4.99e-06,0.01622571,0.27256607,0.27394785,0.0011,0.0002
+[H]c1nc(N([H])[H])nn1C([H])([H])C([H])([H])[H],0.21779753,0.2380935,0.09871894,0.01120804,0.21585554,0.23554963,0.10736002,0.00542233,0.21585554,0.23554963,0.10736002,0.00542233,0.22011008,0.23618056,0.1228,0.0089
+[H]c1nc([H])c([H])c(F)n1,0.20732733,0.25416786,0.02395121,0.07780393,0.17488188,0.18705911,0.00164915,0.00224967,0.17488188,0.18705911,0.00164915,0.00224967,0.18443384,0.1950103,0.0017,0.0023
+[H]N1C(=O)C([H])([H])C([H])([H])OC([H])([H])C1([H])[H],0.20918413,0.25524464,0.00089961,0.10639186,0.20575827,0.25811086,0.00124459,0.06038619,0.20575827,0.25811086,0.00124459,0.06038619,0.20683255,0.25810521,0.0007,0.0017
+[H]OC12C([H])([H])C([H])([H])C1([H])C2([H])C([H])([H])C([H])([H])[H],0.26059263,0.26439317,0.00984516,0.01286468,0.27869857,0.27898872,0.01109294,0.01269859,0.27869857,0.27898872,0.01109294,0.01269859,0.2613906,0.26481564,0.0037,0.0158
+[H]c1nc(OC([H])([H])[H])c(N([H])[H])n1[H],0.21555224,0.23145667,4.981e-05,0.00271436,0.21870121,0.23316431,0.14408204,0.00026955,0.21870121,0.23316431,0.14408204,0.00026955,0.21127922,0.21683204,0.0001,0.1569
+[H]C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])C(=O)C1([H])[H],0.16141837,0.26029974,1.815e-05,0.03395217,0.15674975,0.25816797,3.053e-05,0.00045206,0.15674975,0.25816797,3.053e-05,0.00045206,0.15747086,0.26926598,0.0,0.0136
+[H]C(=O)C1([H])C2([H])N(C([H])([H])[H])C1([H])C2([H])[H],0.15538882,0.19680981,0.00028411,0.00015933,0.15040717,0.16963363,0.00011944,0.000121,0.15040717,0.16963363,0.00011944,0.000121,0.15165344,0.20140835,0.0002,0.0002
+[H]C1([H])N(C23C([H])([H])N(C2([H])[H])C3([H])[H])C1([H])[H],0.25102131,0.25624974,0.02301646,0.01643953,0.2658396,0.27962065,0.01273003,0.00500444,0.2658396,0.27962065,0.01273003,0.00500444,0.26318764,0.2666531,0.0267,0.0046
+[H]OC1([H])C([H])([H])C([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])[H],0.26575712,0.29325357,0.01129491,0.01138788,0.27615188,0.29172506,0.00850506,0.00995977,0.27615188,0.29172506,0.00850506,0.00995977,0.26674865,0.29246583,0.0088,0.0098
+[H]Oc1c([H])c(=O)nc([H])n1[H],0.169138,0.19705344,0.00066836,0.0356931,0.1637619,0.18260237,0.00054077,0.00027676,0.1637619,0.18260237,0.00054077,0.00027676,0.17272918,0.19325,0.0009,0.0016
+[H]Oc1c([H])c(C([H])([H])[H])nn1[H],0.22602488,0.26286234,0.00063821,0.00055044,0.23294061,0.25367746,0.00048206,0.06206488,0.23294061,0.25367746,0.00048206,0.06206488,0.2194633,0.24966389,0.0009,0.1012
+[H]C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.32893289,0.32915161,2.51e-05,0.00589732,0.32656664,0.32793481,0.00606071,6.08e-05,0.32656664,0.32793481,0.00606071,6.08e-05,0.31997638,0.32185794,0.0062,0.0
+[H]OC([H])([H])C([H])(OC([H])([H])[H])C([H])(O[H])C([H])([H])[H],0.24624043,0.26376217,0.01463177,0.0039836,0.25652183,0.26936045,0.0100123,0.00042763,0.25652183,0.26936045,0.0100123,0.00042763,0.24862756,0.26528603,0.0113,0.0037
+[H]N([H])C([H])(C([H])([H])[H])C1(C#N)OC1([H])[H],0.25384729,0.26948911,0.02750978,0.01193286,0.2342344,0.25415458,0.01052279,0.008519,0.2342344,0.25415458,0.01052279,0.008519,0.24885541,0.26110028,0.0236,0.0072
+[H]OC([H])([H])C([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],0.26804941,0.29139061,0.00449854,0.02282955,0.27320319,0.29789388,0.00346021,0.01923406,0.27320319,0.29789388,0.00346021,0.01923406,0.26779601,0.28897097,0.0023,0.0173
+[H]c1nc2c(o1)OC([H])([H])C2([H])[H],0.20397075,0.21809165,0.17572445,0.00030297,0.20555662,0.23588404,0.16923334,0.00012354,0.20555662,0.23588404,0.16923334,0.00012354,0.202735,0.21824689,0.171,0.0005
+[H]OC([H])([H])C1([H])OC2([H])C([H])([H])N([H])C12[H],0.22951585,0.2462648,0.00091333,0.00109031,0.24183488,0.25211847,0.00010903,0.00202754,0.24183488,0.25211847,0.00010903,0.00202754,0.23167877,0.25242744,0.0007,0.0007
+[H]C#CC1(C([H])=O)C([H])([H])C1([H])C([H])([H])[H],0.1624853,0.23235857,0.00030423,0.10693026,0.15855375,0.20314943,0.00050221,0.05210322,0.15855375,0.20314943,0.00050221,0.05210322,0.15908048,0.21620363,0.0003,0.06
+[H]C#CC1(OC([H])=N[H])C([H])([H])C1([H])[H],0.23599344,0.24505227,0.00157689,0.0008932,0.22341085,0.2275443,0.00088755,0.00059417,0.22341085,0.2275443,0.00088755,0.00059417,0.22035263,0.22831988,0.0005,0.0008
+[H]c1nc2n([H])nnn2n1,0.20451572,0.23305657,0.04661176,0.00382941,0.20516122,0.22068393,0.03541558,0.0044028,0.20516122,0.22068393,0.03541558,0.0044028,0.21368263,0.23199482,0.0421,0.0119
+[H]OC1([H])C([H])([H])C1([H])N1C([H])([H])C1([H])C([H])([H])[H],0.25731734,0.26670222,0.00719795,0.02491933,0.25677408,0.27380025,0.00665916,0.01494605,0.25677408,0.27380025,0.00665916,0.01494605,0.26040572,0.27033539,0.0032,0.0251
+[H]OC12C([H])=C(C([H])([H])[H])C([H])([H])C1([H])C2([H])[H],0.24095219,0.26007152,0.16223946,0.00099409,0.22834107,0.24664949,0.15820018,0.00308614,0.22834107,0.24664949,0.15820018,0.00308614,0.23063142,0.25465813,0.1805,0.0006
+[H]n1nnc(N(C([H])([H])[H])C([H])([H])[H])n1,0.18266937,0.22403324,0.03699862,0.00913119,0.18175961,0.2140461,0.03366893,0.0105244,0.18175961,0.2140461,0.03366893,0.0105244,0.19195643,0.21917298,0.0486,0.0089
+[H]C([H])([H])C#CC([H])([H])OC([H])([H])C([H])([H])C([H])([H])[H],0.25497482,0.26853424,0.00754413,0.0210342,0.23083985,0.25126631,0.0026001,0.01611488,0.23083985,0.25126631,0.0026001,0.01611488,0.22904385,0.24763165,0.0012,0.012
+[H]OC([H])([H])C([H])([H])N([H])C(=O)N([H])C([H])([H])[H],0.24242923,0.25508297,0.00056115,0.00627628,0.25250951,0.25557287,0.00117142,0.00283342,0.25250951,0.25557287,0.00117142,0.00283342,0.23992165,0.2516851,0.0007,0.0015
+[H]C(=O)C12OC([H])(C1([H])[H])C2([H])C([H])([H])[H],0.1533144,0.19649839,0.0001954,0.00375646,0.14752512,0.18118034,0.00025878,0.00659227,0.14752512,0.18118034,0.00025878,0.00659227,0.14884579,0.20402858,0.0002,0.0088
+[H]C#CC#CC(O[H])(C([H])([H])[H])C([H])([H])[H],0.20083701,0.21164567,5.202e-05,0.00075241,0.17282268,0.18332404,9.764e-05,0.00065344,0.17282268,0.18332404,9.764e-05,0.00065344,0.17156055,0.18110803,0.0001,0.0005
+[H]N=C1OC(C([H])([H])[H])(C([H])([H])[H])OC1([H])[H],0.25114722,0.2799681,0.00893557,0.19937385,0.24230189,0.26932642,0.0089999,0.03194871,0.24230189,0.26932642,0.0089999,0.03194871,0.24373623,0.28304698,0.0071,0.2593
+[H]C([H])([H])C1([H])OC1([H])C1([H])OC1([H])C([H])([H])[H],0.28506384,0.2939429,0.036651,0.12267561,0.28697221,0.30054618,0.03992099,9e-08,0.28697221,0.30054618,0.03992099,9e-08,0.28988603,0.30471071,0.0394,0.0
+[H]C(=O)C1(C2([H])N([H])C2([H])[H])C([H])([H])C1([H])[H],0.16010309,0.24504128,5.345e-05,0.10410714,0.15628296,0.21554296,0.00010218,0.02492039,0.15628296,0.21554296,0.00010218,0.02492039,0.15702252,0.23603357,0.0001,0.0755
+[H]C1=C([H])C([H])([H])C([H])(C([H])([H])[H])OC1=O,0.17695615,0.22511838,0.00109103,0.01595902,0.16708375,0.21628762,0.00053895,0.00533315,0.16708375,0.21628762,0.00053895,0.00533315,0.1782526,0.22658164,0.0006,0.0693
+[H]c1onc(C([H])([H])[H])c1C([H])([H])[H],0.23657755,0.26610494,0.07776785,0.05775618,0.24070896,0.24131978,0.09133961,0.00559693,0.24070896,0.24131978,0.09133961,0.00559693,0.23425857,0.24602571,0.1029,0.005
+[H]N([H])C(=O)C12N([H])C1([H])C([H])([H])C2([H])[H],0.20577992,0.26424068,0.00116704,0.06093866,0.20112159,0.26141905,0.00154856,0.03712341,0.20112159,0.26141905,0.00154856,0.03712341,0.204216,0.26799446,0.0011,0.0749
+[H]C(=O)C([H])(C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H],0.16178866,0.28070224,0.00035416,0.04115577,0.1561896,0.27701089,0.00036865,0.0184467,0.1561896,0.27701089,0.00036865,0.0184467,0.1567616,0.28929436,0.0002,0.0278
+[H]C(=O)C1=C([H])C2([H])N(C1([H])[H])C2([H])[H],0.14019063,0.1678002,0.00574993,0.10627887,0.13069676,0.15251298,0.00688057,0.0778166,0.13069676,0.15251298,0.00688057,0.0778166,0.13931302,0.16976351,0.0037,0.1324
+[H]N=c1nc([H])c([H])c([H])c([H])n1,0.12885545,0.14754982,5.413e-05,0.00185054,0.11991727,0.12827016,3.341e-05,0.00078337,0.11991727,0.12827016,3.341e-05,0.00078337,0.13305093,0.14391771,0.0003,0.0023
+[H]Oc1c([H])nc(C([H])([H])C([H])([H])[H])n1[H],0.20954163,0.22529266,0.00149774,0.10281359,0.21638807,0.22457997,0.00199987,0.15194271,0.21638807,0.22457997,0.00199987,0.15194271,0.20010008,0.22024606,0.001,0.0785
+[H]C1=C2C([H])([H])OC2([H])C([H])([H])OC1([H])[H],0.22611514,0.25251558,0.00751358,0.07187861,0.22005531,0.242673,0.01386108,0.11355542,0.22005531,0.242673,0.01386108,0.11355542,0.23412995,0.25428696,0.0587,0.1907
+[H]N([H])c1nonc1OC([H])([H])[H],0.20543418,0.23484355,0.1297102,0.00199422,0.20981013,0.23173619,0.11464753,0.0001286,0.20981013,0.23173619,0.11464753,0.0001286,0.21149237,0.23487596,0.1333,0.0006
+[H]C(=O)N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H],0.21395306,0.2501107,0.00125751,0.24608263,0.21116401,0.26103845,0.00122612,0.19317499,0.21116401,0.26103845,0.00122612,0.19317499,0.20971003,0.2548529,0.001,0.1974
+[H]C1([H])OC2([H])OC([H])([H])C([H])([H])C2([H])C1([H])[H],0.26850388,0.29291617,0.0004623,0.01420416,0.27510625,0.29536304,0.00022526,0.00270997,0.27510625,0.29536304,0.00022526,0.00270997,0.28047085,0.30124157,0.0001,0.0097
+[H]OC1([H])C(=O)C([H])([H])C([H])([H])C1([H])O[H],0.15186224,0.23514623,0.00028522,0.00468882,0.14684502,0.20290416,0.00022177,0.00243969,0.14684502,0.20290416,0.00022177,0.00243969,0.14948156,0.23094746,0.0002,0.0032
+[H]c1nc(C([H])([H])C([H])([H])C([H])([H])[H])c([H])o1,0.2379927,0.24595708,0.10214214,0.00285735,0.23669643,0.23790598,0.09593448,0.01219455,0.23669643,0.23790598,0.09593448,0.01219455,0.23102096,0.24197961,0.1183,0.0029
+[H]OC1([H])C2([H])OC3([H])C2([H])C13C([H])([H])[H],0.24506324,0.26628294,0.00228029,0.00557048,0.2643781,0.28416105,0.00053984,0.02043377,0.2643781,0.28416105,0.00053984,0.02043377,0.25469487,0.27913685,0.0022,0.0053
+[H]c1c(C#N)oc(N([H])[H])c1[H],0.18719424,0.20656304,0.40688077,0.00117413,0.18304559,0.19022673,0.38922164,0.00034581,0.18304559,0.19022673,0.38922164,0.00034581,0.18150859,0.19411361,0.3907,0.0004
+[H]C1([H])C([H])([H])C2([H])C3([H])C([H])([H])C2([H])C13[H],0.31930694,0.33129184,0.0,0.11154408,0.33374202,0.34206503,2.6e-07,0.11248329,0.33374202,0.34206503,2.6e-07,0.11248329,0.31822711,0.33018901,0.0,0.0893
+[H]OC1([H])C2([H])N([H])C([H])([H])C12OC([H])([H])[H],0.23077495,0.24563263,0.00541998,0.00533557,0.24297337,0.25397561,0.00134206,0.00491,0.24297337,0.25397561,0.00134206,0.00491,0.23343171,0.25306688,0.004,0.0047
+[H]N([H])c1nc(N([H])[H])c(C([H])([H])[H])o1,0.20225396,0.21220171,0.0160951,0.11836471,0.20477657,0.21075697,0.13320074,0.02617128,0.20477657,0.21075697,0.13320074,0.02617128,0.1960503,0.2070751,0.0184,0.1236
+[H]N=C1OC2(C#N)C([H])([H])C12[H],0.23938773,0.24479337,0.00850189,0.01439014,0.22593866,0.23063802,0.00833288,0.00658021,0.22593866,0.23063802,0.00833288,0.00658021,0.23001403,0.23749987,0.0098,0.0057
+[H]C#CC#CC#N,0.17864246,0.18596361,0.0,1e-08,0.14689943,0.15410819,0.0,1e-08,0.14689943,0.15410819,0.0,1e-08,0.14679151,0.15326306,0.0,0.0
+[H]N([H])C(C#N)=NC([H])(C([H])([H])[H])C([H])([H])[H],0.1986206,0.23435922,0.00093921,0.25541848,0.18224672,0.21989667,0.0009872,0.2194388,0.18224672,0.21989667,0.0009872,0.2194388,0.18892461,0.22338812,0.0007,0.2627
+[H]N=C1N([H])C([H])([H])C12OC2([H])C([H])([H])[H],0.22776427,0.23930305,0.0223151,0.06003651,0.22182978,0.24699685,0.00922815,0.08009856,0.22182978,0.24699685,0.00922815,0.08009856,0.22464128,0.23946228,0.0117,0.0413
+[H]C([H])([H])C#CC([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H],0.2709425,0.28206843,5.714e-05,0.00782165,0.24448028,0.25458844,1.877e-05,0.00294174,0.24448028,0.25458844,1.877e-05,0.00294174,0.2423471,0.25122206,0.0,0.0019
+[H]C#CC1(C([H])([H])O[H])N([H])C1([H])[H],0.26017958,0.27102285,0.00207624,0.03283631,0.23942399,0.24905007,0.0006905,0.03665669,0.23942399,0.24905007,0.0006905,0.03665669,0.23496784,0.24525397,0.0005,0.02
+[H]OC([H])([H])C1([H])C2([H])C([H])([H])C([H])([H])C([H])([H])C12[H],0.26375437,0.28380888,0.01138655,0.0037913,0.27120432,0.2869853,0.00553664,0.00344397,0.27120432,0.2869853,0.00553664,0.00344397,0.26370213,0.28116174,0.0079,0.003
+[H]C([H])([H])C12C([H])([H])C([H])([H])OC1([H])C2([H])[H],0.25221842,0.27051,0.00345132,0.00241753,0.26433398,0.27610119,0.00136584,0.00704229,0.26433398,0.27610119,0.00136584,0.00704229,0.26132078,0.27499153,0.0029,0.0034
+[H]C([H])([H])C12C([H])([H])C([H])(C1([H])[H])C2([H])[H],0.32571852,0.33185898,0.04314693,0.03663678,0.34042439,0.34576385,0.00700433,0.07684036,0.34042439,0.34576385,0.00700433,0.07684036,0.32678235,0.32897261,0.0265,0.0396
+[H]C#CC([H])([H])C1([H])N([H])C1([H])C([H])=O,0.16061151,0.23890312,0.00020878,0.07206923,0.15357717,0.20991338,0.00021851,0.04854919,0.15357717,0.20991338,0.00021851,0.04854919,0.15543495,0.22925699,0.0002,0.0667
+[H]C1([H])C(=O)N2C1([H])C1([H])C([H])([H])C21[H],0.18405701,0.21789851,0.00517391,0.05909517,0.1813671,0.22174213,0.00241758,0.03888954,0.1813671,0.22174213,0.00241758,0.03888954,0.18220316,0.22537626,0.0023,0.0434
+[H]N=c1nnonc1N([H])[H],0.14389879,0.14923965,0.00200831,0.11315388,0.13044277,0.15065418,0.00243748,0.06535547,0.13044277,0.15065418,0.00243748,0.06535547,0.13811866,0.16090692,0.0026,0.0885
+[H]c1nc(N([H])[H])c(C([H])([H])[H])o1,0.20168012,0.21711426,0.10816175,0.00958102,0.19661472,0.2253469,0.11185183,0.01458431,0.19661472,0.2253469,0.11185183,0.01458431,0.19826996,0.21073901,0.1213,0.0121
+[H]OC1([H])C([H])=C([H])C([H])([H])C([H])([H])OC1([H])[H],0.24232887,0.27110555,0.08271177,0.00436448,0.22539824,0.24805738,0.05231999,0.00416384,0.22539824,0.24805738,0.05231999,0.00416384,0.23928588,0.26640321,0.1479,0.0024
+[H]c1c2c(c([H])n1[H])C([H])([H])C([H])([H])N2[H],0.19930788,0.20416278,0.04057294,0.03380365,0.20364544,0.21435235,0.06902942,0.00667238,0.20364544,0.21435235,0.06902942,0.00667238,0.20062927,0.20818125,0.0184,0.0504
+[H]C1=C([H])C2([H])N3C1([H])C([H])([H])C32C([H])([H])[H],0.18723674,0.24740472,0.03049034,0.00808061,0.18258218,0.24751643,0.02891196,0.01639801,0.18258218,0.24751643,0.02891196,0.01639801,0.19038723,0.25200482,0.0367,0.0225
+[H]C1=C([H])C2([H])N([H])C2([H])C2([H])N([H])C12[H],0.21315118,0.22891237,0.08036053,0.02517102,0.20263424,0.21758439,0.05713429,0.01624051,0.20263424,0.21758439,0.05713429,0.01624051,0.21592066,0.22848893,0.0904,0.0329
+[H]C#CC#CC([H])(C#C[H])C([H])([H])[H],0.20314983,0.21176567,4.22e-05,0.00109223,0.17490014,0.18301775,7.185e-05,0.00126315,0.17490014,0.18301775,7.185e-05,0.00126315,0.17392721,0.18101615,0.0,0.0008
+[H]C1([H])OC([H])([H])C2([H])C([H])([H])OC([H])([H])C12[H],0.26322606,0.27717347,0.00947691,0.00621956,0.27062494,0.28646579,0.00860337,0.00062203,0.27062494,0.28646579,0.00860337,0.00062203,0.27305851,0.28473377,0.008,0.0056
+[H]c1nnoc1C1([H])C([H])([H])C1([H])[H],0.21210954,0.21990319,0.21182811,0.0072677,0.20635069,0.21152073,0.00869229,0.23570729,0.20635069,0.21152073,0.00869229,0.23570729,0.20839807,0.20983497,0.2301,0.0077
+[H]C#CC1([H])OC([H])([H])C1([H])[H],0.24170628,0.25386806,0.01086941,0.00035053,0.22751747,0.23725034,0.00614921,0.00376245,0.22751747,0.23725034,0.00614921,0.00376245,0.22433626,0.24115642,0.0024,0.0083
+[H]N(C(=O)C([H])([H])C([H])([H])OC([H])([H])[H])C([H])([H])[H],0.21885948,0.25639598,0.00043532,0.00035663,0.21597492,0.26713046,0.00081974,0.00091651,0.21597492,0.26713046,0.00081974,0.00091651,0.21613748,0.25521671,0.0004,0.0004
+[H]C1([H])N(C([H])([H])C([H])([H])N2C([H])([H])C2([H])[H])C1([H])[H],0.25923833,0.26176753,0.03423648,0.05782749,0.26782676,0.27193778,0.02014542,0.05407802,0.26782676,0.27193778,0.02014542,0.05407802,0.26675968,0.27016634,0.0144,0.0458
+[H]C([H])([H])C1([H])C2([H])C([H])([H])C3([H])OC2([H])C31[H],0.25824575,0.26489593,0.00105171,0.00857772,0.28124111,0.28392542,0.00687169,0.00079519,0.28124111,0.28392542,0.00687169,0.00079519,0.27282699,0.28231934,0.0001,0.0066
+[H]C([H])([H])C12C([H])([H])N3C1([H])C([H])([H])C([H])([H])C32[H],0.24095734,0.25752735,0.01535391,0.03240102,0.26175799,0.2830136,0.00310268,0.01803049,0.26175799,0.2830136,0.00310268,0.01803049,0.26074014,0.2680165,0.012,0.0224
+[H]C([H])([H])C12C([H])([H])C1([H])C1([H])OC([H])([H])C12[H],0.2507929,0.25912009,0.00716474,0.00792318,0.26842754,0.27488055,0.00502222,0.01630258,0.26842754,0.27488055,0.00502222,0.01630258,0.2613318,0.26404758,0.0102,0.0036
+[H]OC([H])(C([H])([H])[H])C([H])(O[H])C([H])(O[H])C([H])([H])[H],0.26260559,0.27379868,0.01174726,0.0113704,0.26885017,0.27493705,0.00192839,0.00468043,0.26885017,0.27493705,0.00192839,0.00468043,0.26384546,0.27299236,0.0083,0.0072
+[H]OC1([H])C([H])([H])OC([H])([H])C(=O)C1([H])[H],0.15867779,0.24045858,0.00018833,0.00683936,0.15263836,0.21666458,0.00036244,0.00622108,0.15263836,0.21666458,0.00036244,0.00622108,0.15568117,0.23900291,0.0002,0.0047
+[H]C(=O)OC([H])([H])C([H])([H])C1([H])C([H])([H])C1([H])[H],0.21909124,0.2877067,0.00112047,0.21274967,0.21366397,0.2848758,0.00130621,0.08544719,0.21366397,0.2848758,0.00130621,0.08544719,0.21133067,0.28955161,0.0012,0.1667
+[H]OC1([H])C([H])=C([H])C([H])(C([H])([H])[H])C1([H])O[H],0.24855741,0.26570112,0.03405715,0.11078734,0.23201261,0.24938787,0.01209894,0.08561241,0.23201261,0.24938787,0.01209894,0.08561241,0.24536422,0.2558194,0.1126,0.1105
+[H]N=C([H])OC(=O)C(=O)N([H])[H],0.15546171,0.21282499,4.094e-05,0.00118749,0.14549571,0.19238159,0.00034385,0.00098126,0.14549571,0.19238159,0.00034385,0.00098126,0.15282942,0.20561248,0.0001,0.0009
+[H]OC1([H])C([H])(O[H])C1([H])C(=O)N([H])[H],0.21699548,0.24564222,0.00117129,0.08397792,0.21569896,0.22708859,0.00547011,0.04641664,0.21569896,0.22708859,0.00547011,0.04641664,0.21665197,0.24167459,0.0013,0.0787
+[H]C#CC(=O)C([H])(C#C[H])C([H])([H])[H],0.15293245,0.21503439,0.00111754,0.00019679,0.14262633,0.18273098,0.00201814,0.00040982,0.14262633,0.18273098,0.00201814,0.00040982,0.14820635,0.18613166,0.0014,0.0001
+[H]C1([H])OC([H])([H])C2([H])C([H])([H])C([H])([H])C2([H])O1,0.27688032,0.29096363,0.00936694,0.07795702,0.28723515,0.29841667,0.0146549,0.04770493,0.28723515,0.29841667,0.0146549,0.04770493,0.28633237,0.29792311,0.0152,0.0618
+[H]c1oc(C#N)c([H])c1C([H])([H])[H],0.20842618,0.24157779,0.2843996,1.566e-05,0.20123317,0.21697573,0.30994792,0.00011768,0.20123317,0.21697573,0.30994792,0.00011768,0.19782162,0.22024973,0.3206,0.0
+[H]C([H])([H])C#CC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],0.27212255,0.28314853,0.0,0.00165191,0.24613149,0.25608673,1e-08,0.0001093,0.24613149,0.25608673,1e-08,0.0001093,0.24405962,0.25269204,0.0,0.0003
+[H]N1C([H])([H])C1([H])C#CC(=O)C([H])([H])[H],0.15361466,0.21650299,0.00018448,0.00033487,0.1448485,0.18592642,0.00015092,0.24222688,0.1448485,0.18592642,0.00015092,0.24222688,0.15085598,0.18907895,0.0002,0.0002
+[H]C(=O)C1([H])N2C1([H])C1([H])C([H])([H])C21[H],0.1578165,0.19456082,4.992e-05,0.04595727,0.15150407,0.17723821,6.589e-05,0.03635305,0.15150407,0.17723821,6.589e-05,0.03635305,0.15342476,0.19524917,0.0,0.0398
+[H]OC([H])([H])C([H])([H])C([H])([H])N1C([H])([H])C1([H])[H],0.26111617,0.26623722,0.05698993,0.00032551,0.27060365,0.27791582,0.04263194,0.00696683,0.27060365,0.27791582,0.04263194,0.00696683,0.26279443,0.26845015,0.0006,0.0374
+[H]C1=C([H])C2(C([H])([H])[H])C3([H])C([H])([H])C2([H])C13[H],0.21216858,0.27222297,0.04088801,0.03935138,0.20382371,0.26655038,0.03409605,0.0001118,0.20382371,0.26655038,0.03409605,0.0001118,0.20220949,0.27006344,0.0443,0.0344
+[H]C1=C([H])C2([H])C([H])([H])C2([H])C1([H])C#N,0.24503231,0.27655904,0.12810702,0.01163689,0.23470965,0.26145866,0.12241527,0.01723003,0.23470965,0.26145866,0.12241527,0.01723003,0.23392416,0.27157016,0.1347,0.0177
+[H]c1nc(C(=O)N([H])[H])no1,0.18088219,0.23152513,9.68e-06,0.05804451,0.16643442,0.20445935,0.00020564,0.01678272,0.16643442,0.20445935,0.00020564,0.01678272,0.17822688,0.21690922,0.0,0.0029
+[H]N=c1onc([H])c([H])c1N([H])[H],0.16743218,0.19171722,0.22392162,0.00037205,0.16602279,0.1845776,0.16793722,0.00020034,0.16602279,0.1845776,0.16793722,0.00020034,0.16448631,0.1962708,0.2054,0.0002
+[H]OC([H])([H])C1([H])OC([H])(C([H])([H])[H])OC1([H])[H],0.28244467,0.28977857,0.00338445,0.01325178,0.29388033,0.29678109,0.00288027,0.0059945,0.29388033,0.29678109,0.00288027,0.0059945,0.2821209,0.29720282,0.0013,0.0112
+[H]c1nnn(C([H])([H])[H])c1N([H])C([H])([H])[H],0.21563196,0.21948589,0.05196535,0.09063609,0.21385237,0.22238898,0.04097143,0.09955255,0.21385237,0.22238898,0.04097143,0.09955255,0.21352828,0.21684674,0.0337,0.0375
+[H]C(=O)C([H])([H])C1([H])OC([H])([H])C1=O,0.15927409,0.16615672,0.00091995,0.00057746,0.15337453,0.15914067,0.00153166,0.00086944,0.15337453,0.15914067,0.00153166,0.00086944,0.15405317,0.16040713,0.0006,0.0003
+[H]Oc1nc(N([H])[H])n([H])c1O[H],0.18512383,0.19703576,0.00235933,0.00173542,0.19271391,0.20055156,0.00291971,0.0293493,0.19271391,0.20055156,0.00291971,0.0293493,0.17805783,0.19264364,0.0019,0.0028
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+[H]C1(C#N)C2([H])C3([H])OC2([H])C13[H],0.23879554,0.26841201,1.62e-06,0.06897156,0.25554285,0.2568855,0.0001689,0.03783742,0.25554285,0.2568855,0.0001689,0.03783742,0.25492272,0.27419039,0.0,0.0
+[H]C#CC([H])(OC([H])([H])[H])C([H])([H])O[H],0.26109808,0.27444213,0.00242075,0.00904546,0.23814132,0.25481659,0.00243236,0.00462954,0.23814132,0.25481659,0.00243236,0.00462954,0.23320754,0.24881866,0.0008,0.0023
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+[H]Oc1nnn(C([H])([H])[H])n1,0.22249659,0.23133491,0.09522498,0.00894921,0.22024229,0.22601539,0.01011039,0.11487596,0.22024229,0.22601539,0.01011039,0.11487596,0.2262656,0.22669924,0.1283,0.0092
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+[H]OC1(C(=O)N([H])[H])C([H])([H])C([H])([H])C1([H])[H],0.21481762,0.2628967,0.00037925,0.00326886,0.21352834,0.27267843,0.00095223,0.00679369,0.21352834,0.27267843,0.00095223,0.00679369,0.21291457,0.2683693,0.0004,0.0066
+[H]c1nnoc1C1([H])OC1([H])[H],0.21451012,0.21883636,0.03553677,0.1612964,0.20103712,0.2105016,0.01187505,0.06204839,0.20103712,0.2105016,0.01187505,0.06204839,0.20532583,0.21353196,0.0167,0.2055
+[H]Oc1noc(C([H])([H])[H])c1[H],0.23697903,0.25259136,0.05011145,0.19870196,0.24000866,0.24941125,0.04822254,0.20639724,0.24000866,0.24941125,0.04822254,0.20639724,0.24114172,0.24630868,0.1587,0.0946
+[H]C(=O)N(C([H])=O)C([H])([H])C#N,0.17919098,0.20696622,0.00131383,9.742e-05,0.17181442,0.20093652,0.00143805,0.00013541,0.17181442,0.20093652,0.00143805,0.00013541,0.17457767,0.20082404,0.0014,0.0001
+[H]C(=O)OC([H])([H])C1([H])OC([H])([H])C1([H])[H],0.21927926,0.26699276,0.00174293,0.00445785,0.21288151,0.255977,0.00212687,0.02481601,0.21288151,0.255977,0.00212687,0.02481601,0.21154382,0.27155914,0.0017,0.0162
+[H]C([H])([H])C([H])(OC([H])([H])C1([H])C([H])([H])C1([H])[H])C([H])([H])[H],0.26931885,0.29787463,0.02839429,0.01401475,0.2814207,0.30561164,0.02789011,0.01911124,0.2814207,0.30561164,0.02789011,0.01911124,0.27879876,0.30508922,0.0255,0.0092
+[H]c1nnn(C([H])([H])C([H])([H])[H])c1N([H])[H],0.21944276,0.22546035,0.05226941,0.0105252,0.21142154,0.22351567,0.01832952,0.06041118,0.21142154,0.22351567,0.01832952,0.06041118,0.21407217,0.2181146,0.0314,0.0116
+[H]C([H])([H])C([H])([H])C1(C([H])([H])[H])OC([H])([H])C([H])([H])C1([H])[H],0.25607137,0.28558975,0.00486392,0.02291506,0.27082797,0.29909531,0.0030985,0.00953508,0.27082797,0.29909531,0.0030985,0.00953508,0.27028761,0.2985111,0.0024,0.0096
+[H]C([H])(C#N)N1C([H])([H])C2([H])C([H])([H])C12[H],0.23369399,0.25192299,0.00775251,0.02817971,0.22340948,0.2437468,0.00055836,0.0122055,0.22340948,0.2437468,0.00055836,0.0122055,0.23299807,0.25565036,0.0017,0.0232
+[H]N([H])C(=O)C1([H])N(C([H])([H])C([H])([H])[H])C1([H])[H],0.19998005,0.24088086,0.01198074,0.06742503,0.19393846,0.23139962,0.01568108,0.05090825,0.19393846,0.23139962,0.01568108,0.05090825,0.1988947,0.23974525,0.0092,0.0664
+[H]C#CC(=O)N(C([H])=N[H])C([H])([H])[H],0.17419894,0.20024959,8.98e-06,0.36256091,0.16412408,0.19229179,1e-06,0.00063688,0.16412408,0.19229179,1e-06,0.00063688,0.17029637,0.20215436,0.0,0.0002
+[H]OC([H])(C([H])([H])[H])C([H])([H])C1([H])OC1([H])[H],0.26915584,0.2958409,0.01178781,0.01431623,0.28055466,0.30043749,0.0079621,0.00498474,0.28055466,0.30043749,0.0079621,0.00498474,0.26836195,0.30054701,0.0081,0.0051
+[H]N=C1OC(=O)N(C([H])([H])[H])C1([H])[H],0.24209724,0.25997133,0.00931112,0.01630836,0.23055149,0.23672775,0.00774791,0.06240541,0.23055149,0.23672775,0.00774791,0.06240541,0.2358388,0.24985131,0.0076,0.0977
+[H]C(=O)C([H])([H])OC([H])([H])C(=O)N([H])[H],0.15727748,0.21935513,0.0001376,0.00034046,0.15086231,0.20108995,0.00019347,8.085e-05,0.15086231,0.20108995,0.00019347,8.085e-05,0.15215323,0.21549069,0.0002,0.0003
+[H]C(=O)C1([H])OC([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.16028124,0.23610327,9.938e-05,0.00838648,0.15576173,0.20749013,3.859e-05,0.00838671,0.15576173,0.20749013,3.859e-05,0.00838671,0.15551947,0.22836398,0.0001,0.0094
+[H]C(=O)C([H])(OC([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H],0.16035377,0.23541218,0.00013211,0.00934796,0.15585627,0.21096278,6.066e-05,0.01028904,0.15585627,0.21096278,6.066e-05,0.01028904,0.15557827,0.23058732,0.0001,0.0112
+[H]N1C([H])([H])C(C#N)(OC([H])([H])[H])C1([H])[H],0.23672744,0.25283516,0.00081006,0.00314917,0.22808434,0.23335442,0.00283915,0.00182967,0.22808434,0.23335442,0.00283915,0.00182967,0.23620629,0.25158956,0.0004,0.0003
+[H]OC([H])([H])C1(C([H])=O)C([H])([H])C1([H])[H],0.16865662,0.25388637,0.00021019,0.00249446,0.16392656,0.20591412,0.00016628,0.00040527,0.16392656,0.20591412,0.00016628,0.00040527,0.16458185,0.23665831,0.0002,0.0002
+[H]N1C(=O)OC2(C1([H])[H])C([H])([H])C2([H])[H],0.26473768,0.26539796,0.00267143,0.00116332,0.25852331,0.27691723,0.00051136,0.01165551,0.25852331,0.27691723,0.00051136,0.01165551,0.25772669,0.26426072,0.0009,0.0018
+[H]OC([H])([H])C1(C([H])([H])[H])C([H])([H])C2([H])N([H])C21[H],0.24109785,0.26442682,0.00861547,0.00063178,0.25298072,0.27311978,0.00805511,0.00543746,0.25298072,0.27311978,0.00805511,0.00543746,0.24191346,0.26274298,0.0063,0.0001
+[H]N=C1OC([H])([H])C([H])([H])C([H])([H])C1=O,0.13700207,0.1893258,0.00026683,0.00471731,0.13192277,0.1722244,0.00013671,0.00325522,0.13192277,0.1722244,0.00013671,0.00325522,0.13456868,0.18184669,0.0002,0.003
+[H]OC1([H])C2([H])OC([H])(C([H])=O)C12[H],0.15805429,0.20327887,0.00067327,0.01666683,0.15158493,0.17649428,0.00030054,0.01062212,0.15158493,0.17649428,0.00030054,0.01062212,0.15360851,0.1988947,0.0004,0.0126
+[H]C(=O)OC([H])([H])C1([H])N(C([H])([H])[H])C1([H])[H],0.21906533,0.25935615,0.00106236,0.03292047,0.21308914,0.22920915,0.00117957,0.00130585,0.21308914,0.22920915,0.00117957,0.00130585,0.21124615,0.26083201,0.0011,0.0098
+[H]c1c(N([H])[H])noc1C([H])([H])C([H])([H])[H],0.22172723,0.23832022,0.040286,0.01195247,0.22031514,0.24631052,0.03114705,0.24734638,0.22031514,0.24631052,0.03114705,0.24734638,0.2285514,0.23668036,0.0401,0.0045
+[H]c1noc(C([H])(C([H])([H])[H])C([H])([H])[H])c1[H],0.23802884,0.24869471,0.16224585,0.00686762,0.23829215,0.23913661,0.2070906,0.00697127,0.23829215,0.23913661,0.2070906,0.00697127,0.23189559,0.24442711,0.1993,0.0058
+[H]N=C([H])N([H])C(=N[H])C(=O)N([H])[H],0.17460344,0.20677088,0.00074988,0.12104342,0.16368567,0.19850304,0.00114207,8.09e-05,0.16368567,0.19850304,0.00114207,8.09e-05,0.17146868,0.2045247,0.0008,0.0918
+[H]N1C([H])([H])C1([H])C([H])([H])OC([H])(C([H])([H])[H])C([H])([H])[H],0.26510403,0.27072507,0.01368473,0.02415816,0.2698612,0.28171504,0.01020157,0.0262477,0.2698612,0.28171504,0.01020157,0.0262477,0.26341181,0.27952272,0.0104,0.0237
+[H]C(=O)C(=O)C1([H])C([H])([H])C1([H])C([H])([H])[H],0.10907402,0.17090507,0.00035476,0.00063812,0.09914882,0.1612894,0.00022889,0.0012873,0.09914882,0.1612894,0.00022889,0.0012873,0.10543749,0.16595628,0.0003,0.0007
+[H]C1=C(C#N)C2([H])OC1([H])C2([H])[H],0.17328527,0.21522356,0.00852055,0.15916635,0.16754198,0.20002254,0.00774367,0.14451334,0.16754198,0.20002254,0.00774367,0.14451334,0.18258535,0.20158842,0.0242,0.1538
+[H]c1nc(N([H])[H])c(C([H])([H])C([H])([H])[H])n1[H],0.19946327,0.21148918,0.06865931,0.07108744,0.20102423,0.21411451,0.12148654,0.03399427,0.20102423,0.21411451,0.12148654,0.03399427,0.19480817,0.21041561,0.0673,0.0573
+[H]OC([H])(C([H])([H])C([H])=O)C([H])(C([H])([H])[H])C([H])([H])[H],0.16558305,0.27144256,0.00016131,0.00118412,0.15975528,0.23520226,0.00011834,0.00514973,0.15975528,0.23520226,0.00011834,0.00514973,0.16019766,0.26230933,0.0001,0.0068
+[H]C([H])([H])N=C(C#N)N(C([H])([H])[H])C([H])([H])[H],0.191282,0.19511758,0.12894313,0.12032694,0.17817035,0.18501373,0.01284375,0.17146999,0.17817035,0.18501373,0.01284375,0.17146999,0.18558042,0.19089437,0.0151,0.1913
+[H]OC([H])([H])C([H])(C([H])=O)C([H])([H])C#N,0.16159227,0.26048697,0.00017234,0.00453739,0.15647535,0.23550446,0.00029453,0.01635987,0.15647535,0.23550446,0.00029453,0.01635987,0.15639043,0.25446335,0.0002,0.0085
+[H]C(=O)C12C([H])([H])C([H])([H])C1([H])C2([H])C([H])([H])[H],0.16480267,0.24004478,0.00047251,0.2990328,0.15946142,0.23565542,0.00029674,0.24245402,0.15946142,0.23565542,0.00029674,0.24245402,0.16100247,0.23724262,0.0003,0.2766
+[H]c1c([O-])c([H])c(=[N+]([H])[H])n([H])c1[H],0.15928127,0.1785825,5.933e-05,0.00017464,0.15424544,0.18263723,5.177e-05,0.00013134,0.15424544,0.18263723,5.177e-05,0.00013134,0.16430256,0.19445906,0.0001,0.0263
+[H]OC1(C([H])=O)C(=O)N([H])C1([H])[H],0.16925119,0.19941995,0.00343249,0.04481973,0.16380121,0.18134251,0.00861091,0.04017439,0.16380121,0.18134251,0.00861091,0.04017439,0.16504122,0.19539616,0.0019,0.0323
+[H]OC1([H])C(=O)C2([H])N([H])C2([H])C1([H])[H],0.15971283,0.22379971,0.0001956,0.00867374,0.15354019,0.20357965,0.00030114,0.00830518,0.15354019,0.20357965,0.00030114,0.00830518,0.15726139,0.21825057,0.0002,0.0092
+[H]c1nnn([H])c(=NC([H])([H])[H])n1,0.12020364,0.12786536,0.00442119,0.01712777,0.111152,0.12299049,0.00384628,0.01038303,0.111152,0.12299049,0.00384628,0.01038303,0.12089058,0.13251807,0.0044,0.0145
+[H]C([H])([H])C1([H])C([H])([H])C12C(=O)C([H])([H])C2([H])[H],0.16251333,0.25377884,9.98e-05,0.22582474,0.15793242,0.244917,0.00013728,0.10868758,0.15793242,0.244917,0.00013728,0.10868758,0.1593561,0.25272511,0.0001,0.1892
+[H]C([H])([H])C1([H])C2([H])C(=O)C1([H])C2([H])C([H])([H])[H],0.18958852,0.26221461,1.65e-06,0.01051466,0.18368808,0.27655446,1.41e-06,0.0033374,0.18368808,0.27655446,1.41e-06,0.0033374,0.18354451,0.27159956,0.0,0.0061
+[H]C1=NC23C([H])([H])C([H])(C2([H])[H])C3([H])O1,0.22108657,0.24272291,0.00146798,0.06352787,0.2115174,0.24240139,0.00135903,0.06206994,0.2115174,0.24240139,0.00135903,0.06206994,0.21530695,0.24169664,0.0012,0.07
+[H]C1([H])OC1(C#N)C1([H])C([H])([H])C1([H])[H],0.27514034,0.2899409,0.01186657,0.02845,0.26136149,0.26507353,0.00610327,0.01433907,0.26136149,0.26507353,0.00610327,0.01433907,0.26349634,0.27428226,0.0117,0.005
+[H]C1([H])C([H])([H])C23OC1([H])C2([H])C([H])([H])C3([H])[H],0.25745049,0.26306718,0.00715201,0.01543059,0.28167904,0.29195416,0.00536135,0.00174146,0.28167904,0.29195416,0.00536135,0.00174146,0.27935367,0.28374889,0.0032,0.0037
+[H]C(=O)OC1([H])OC([H])([H])C([H])=C1[H],0.21561339,0.25288363,0.00140092,0.07875584,0.20893132,0.23748674,0.00194581,0.08898264,0.20893132,0.23748674,0.00194581,0.08898264,0.20797546,0.25385699,0.0014,0.1763
+[H]C(=O)C([H])([H])C1([H])N([H])C1([H])C([H])([H])[H],0.16050289,0.25460918,0.00082702,0.01208334,0.15445515,0.22056529,0.00116264,0.03010264,0.15445515,0.22056529,0.00116264,0.03010264,0.15526957,0.24876721,0.0007,0.0349
+[H]OC([H])(C([H])([H])[H])C1([H])C([H])([H])C2([H])C([H])([H])C21[H],0.26042829,0.28350293,0.00776998,0.00387378,0.27008796,0.28928893,0.00306803,0.00208242,0.27008796,0.28928893,0.00306803,0.00208242,0.26222481,0.282018,0.0047,0.0041
+[H]N1C(=O)C([H])([H])C([H])(C([H])([H])[H])C1=O,0.19415186,0.21293178,0.00099371,5.148e-05,0.18544421,0.20771664,0.0011589,3.275e-05,0.18544421,0.20771664,0.0011589,3.275e-05,0.19133536,0.20871044,0.001,0.0
+[H]Oc1c([H])c([H])c(O[H])n1C([H])([H])[H],0.18960012,0.19581129,0.00010075,0.00158244,0.19499455,0.19978577,0.00020029,0.00126671,0.19499455,0.19978577,0.00020029,0.00126671,0.18267355,0.18755018,0.0001,0.0019
+[H]N=c1onnc([H])c1C([H])([H])[H],0.14709504,0.15598694,0.0019635,0.03117962,0.13373661,0.14766679,0.00179469,0.0462644,0.13373661,0.14766679,0.00179469,0.0462644,0.14504959,0.15884161,0.0027,0.075
+[H]OC([H])([H])C([H])(C([H])([H])[H])C([H])([H])O[H],0.26535311,0.26618753,0.00012672,0.00099845,0.27737923,0.27928957,0.00015037,0.00180202,0.27737923,0.27928957,0.00015037,0.00180202,0.26261803,0.26345959,0.0001,0.0002
+[H]OC([H])(C([H])([H])[H])C([H])([H])OC([H])(C([H])([H])[H])C([H])([H])[H],0.27065812,0.27267581,0.00879167,0.02817234,0.28233229,0.28470408,0.00553919,0.01828287,0.28233229,0.28470408,0.00553919,0.01828287,0.2712725,0.28091919,0.0104,0.0186
+[H]OC([H])([H])C1([H])C([H])=C([H])C(=O)C1([H])[H],0.14578445,0.23841392,0.00019507,0.34339171,0.13998801,0.21492623,0.00011569,0.00044079,0.13998801,0.21492623,0.00011569,0.00044079,0.14738684,0.22750405,0.0002,0.3162
+[H]N(C(=O)C1([H])C([H])([H])C1([H])[H])C([H])([H])[H],0.22142094,0.25523119,0.00027183,5.612e-05,0.21891459,0.26693047,0.00054488,0.00078134,0.21891459,0.26693047,0.00054488,0.00078134,0.21998514,0.25402236,0.0003,0.0
+[H]C#CC1([H])C([H])(C#N)C1([H])C([H])([H])[H],0.25290894,0.26588658,0.00105638,0.03476719,0.2305343,0.24058554,0.00131626,0.02761724,0.2305343,0.24058554,0.00131626,0.02761724,0.22788257,0.23892206,0.0008,0.0204
+[H]OC([H])([H])C([H])([H])C1([H])OC1([H])C([H])=O,0.15787781,0.23339981,0.00025079,0.02723958,0.15054323,0.2157507,0.0001291,0.0031595,0.15054323,0.2157507,0.0001291,0.0031595,0.15254277,0.23478042,0.0002,0.0256
+[H]c1c(N([H])[H])noc1N([H])C([H])([H])[H],0.21323343,0.22185598,0.00080748,0.2923039,0.220726,0.22730006,0.01500518,0.25786046,0.220726,0.22730006,0.01500518,0.25786046,0.21155117,0.22153596,0.0009,0.2576
+[H]C([H])([H])C1([H])C2([H])C([H])([H])C([H])([H])C([H])([H])C12[H],0.2803826,0.28347195,0.00469606,0.00243842,0.28550195,0.28877314,0.00306947,0.00357873,0.28550195,0.28877314,0.00306947,0.00357873,0.27869953,0.28128669,0.0021,0.0038
+[H]C1=C(C([H])([H])[H])C(=O)C(=O)C1([H])[H],0.09352527,0.16080216,5.82e-06,0.00012552,0.08658953,0.15555657,1.701e-05,6.424e-05,0.08658953,0.15555657,1.701e-05,6.424e-05,0.09311912,0.15966847,0.0,0.0001
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+[H]C([H])([H])C#CC1(C([H])([H])[H])C([H])([H])OC1([H])[H],0.25953689,0.26361536,0.00212114,0.00034014,0.23933431,0.25010193,0.00021375,0.01338936,0.23933431,0.25010193,0.00021375,0.01338936,0.23720955,0.24692607,0.0003,0.0132
+[H]C#CC12C(=O)N([H])C1([H])C2([H])[H],0.20621102,0.23714685,0.00422577,0.01250842,0.19966739,0.22427969,0.00231901,0.00315951,0.19966739,0.22427969,0.00231901,0.00315951,0.2017391,0.2206062,0.0022,0.0021
+[H]C1=C([H])C([H])([H])OC1=NC([H])([H])[H],0.19610791,0.21154664,0.00122728,0.27352726,0.17821673,0.1996556,0.00167233,0.27803183,0.17821673,0.1996556,0.00167233,0.27803183,0.19448478,0.20917716,0.0012,0.3576
+[H]c1nc([H])c(N([H])C([H])([H])C([H])([H])[H])o1,0.20722741,0.22065959,0.20509369,0.03207603,0.20525514,0.22880681,0.21878958,0.01057096,0.20525514,0.22880681,0.21878958,0.01057096,0.2026468,0.21549804,0.2025,0.0367
+[H]OC1([H])C([H])([H])C1(OC([H])=O)C([H])([H])[H],0.21429174,0.27344325,0.00084443,0.00744905,0.20717403,0.26007413,0.0011275,0.02151506,0.20717403,0.26007413,0.0011275,0.02151506,0.20679213,0.27116592,0.0009,0.0067
+[H]c1oc(C2([H])C([H])([H])C2([H])[H])c([H])c1[H],0.22763183,0.24746339,0.31659757,0.01478612,0.21946642,0.2519543,0.31377921,0.01387399,0.21946642,0.2519543,0.31377921,0.01387399,0.21407217,0.25143888,0.2832,0.0011
+[H]Oc1noc(N([H])[H])c1C([H])([H])[H],0.22031568,0.23078711,0.03120876,0.19692964,0.22460423,0.23545453,0.09346241,0.11155175,0.22460423,0.23545453,0.09346241,0.11155175,0.21568547,0.22663676,0.029,0.1746
+[H]OC([H])([H])C1([H])C2([H])OC([H])([H])C21[H],0.24620105,0.26750794,0.00562982,0.00883289,0.26305227,0.27876641,0.0025789,0.00282896,0.26305227,0.27876641,0.0025789,0.00282896,0.25160793,0.26779601,0.0047,0.007
+[H]N=c1c([H])nc([H])c(F)n1[H],0.14541575,0.16479387,0.11971802,0.00333481,0.14624676,0.15466732,0.09434148,0.00223215,0.14624676,0.15466732,0.09434148,0.00223215,0.14689073,0.16351612,0.114,0.0031
+[H]OC([H])([H])C([H])([H])C(=O)N([H])[H],0.21701691,0.26239108,0.00031731,0.02219301,0.214053,0.27558641,0.0008381,0.00127088,0.214053,0.27558641,0.0008381,0.00127088,0.21316446,0.26463557,0.0003,0.0003
+[H]c1nc([H])n(C2([H])C([H])([H])C2([H])[H])n1,0.24214875,0.2720679,0.12277569,0.04272219,0.22714023,0.24524317,0.00556151,0.17003033,0.22714023,0.24524317,0.00556151,0.17003033,0.23622834,0.24278074,0.005,0.1528
+[H]c1oc2nnc([H])n2c1[H],0.21724631,0.24935719,0.09742314,0.11290184,0.20481331,0.2094472,0.00269303,0.0560897,0.20481331,0.2094472,0.00269303,0.0560897,0.21865481,0.22482135,0.1051,0.005
+[H]N=C([H])OC([H])([H])C([H])([H])C([H])([H])C#N,0.2351512,0.27321577,0.00213086,0.29987715,0.2270947,0.27659184,0.00168325,0.22384301,0.2270947,0.27659184,0.00168325,0.22384301,0.22704101,0.27143787,0.0014,0.277
+[H]C([H])([H])OC1([H])C2([H])C3([H])OC2([H])C13[H],0.24285394,0.26370557,0.00035918,0.00135418,0.26694836,0.28296583,0.00559524,0.01793862,0.26694836,0.28296583,0.00559524,0.01793862,0.25804274,0.27853049,0.0004,0.0113
+[H]C(=O)N1C([H])([H])C2([H])C([H])([H])C12C([H])([H])[H],0.20501332,0.24326026,0.00667461,0.2486168,0.20134374,0.25149996,0.00366467,0.18405688,0.20134374,0.25149996,0.00366467,0.18405688,0.20119888,0.24856509,0.0041,0.2063
+[H]C#CC([H])(O[H])C([H])(OC([H])([H])[H])C([H])([H])[H],0.26464742,0.27386183,8.678e-05,0.00517712,0.24302996,0.25666521,0.00024071,0.00371216,0.24302996,0.25666521,0.00024071,0.00371216,0.23604827,0.2491788,0.0001,0.0026
+[H]C(=O)C1=C([H])C([H])(C([H])([H])[H])OC1([H])[H],0.14326378,0.18199101,0.00029152,0.07220226,0.13437721,0.15778316,0.00021656,0.05393226,0.13437721,0.15778316,0.00021656,0.05393226,0.14127176,0.18203411,0.0003,0.1224
+[H]C1=NC2(C([H])([H])O1)C([H])([H])OC2([H])[H],0.24713931,0.24968058,0.00626337,0.00141604,0.23867875,0.24057861,0.00583781,0.00141965,0.23867875,0.24057861,0.00583781,0.00141965,0.23962765,0.25265529,0.0049,0.161
+[H]C(=O)C([H])([H])N1C([H])([H])C1([H])C([H])=O,0.15912743,0.16066909,0.00135815,3.284e-05,0.15149574,0.15543575,0.00176143,6.03e-05,0.15149574,0.15543575,0.00176143,6.03e-05,0.1540201,0.15547537,0.0007,0.0
+[H]C1=C([H])C([H])(C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H],0.26722952,0.27896925,0.17326617,0.06085819,0.25856148,0.27654456,0.19551309,0.02459095,0.25856148,0.27654456,0.19551309,0.02459095,0.25365487,0.26904549,0.2085,0.0162
+[H]c1nn([H])c2c([H])noc12,0.19612621,0.22849585,0.09819909,0.23812257,0.20306736,0.21006551,0.0842764,0.00930004,0.20306736,0.21006551,0.0842764,0.00930004,0.20218376,0.21904435,0.1213,0.216
+[H]C([H])([H])N1C(=O)C(=O)C([H])([H])C1([H])[H],0.12735738,0.18923186,7.164e-05,5.08e-05,0.12013903,0.18181946,6.02e-06,0.08177952,0.12013903,0.18181946,6.02e-06,0.08177952,0.12466474,0.18745831,0.0,0.0001
+[H]N([H])C(=O)C1([H])OC([H])([H])C1=O,0.16689152,0.19853808,0.00375909,0.01519017,0.16110657,0.18556309,0.00496137,0.0172863,0.16110657,0.18556309,0.00496137,0.0172863,0.16247244,0.20229034,0.0016,0.0102
+[H]OC([H])([H])C(C#N)(C#N)O[H],0.27426293,0.29694159,0.00935862,0.01112987,0.24632738,0.26862585,0.0042203,0.00355967,0.24632738,0.26862585,0.0042203,0.00355967,0.25839186,0.27158854,0.0036,0.0007
+[H]C([H])([H])C1([H])C2([H])OC([H])([H])C21C([H])([H])[H],0.24397112,0.25518022,0.00419038,0.01078699,0.26283392,0.27082673,0.00179398,0.01286437,0.26283392,0.27082673,0.00179398,0.01286437,0.25154546,0.26539995,0.0024,0.01
+[H]N1C([H])([H])C12C1([H])C3([H])OC1([H])C32[H],0.24167143,0.25156934,0.00101592,0.00285237,0.26325161,0.27303843,0.00241861,0.00284416,0.26325161,0.27303843,0.00241861,0.00284416,0.25185048,0.25994268,0.0045,0.0005
+[H]C#CC1([H])OC(=N[H])OC1([H])[H],0.25749637,0.26454608,0.00947348,0.01111267,0.2348507,0.24237722,0.00989192,0.01457554,0.2348507,0.24237722,0.00989192,0.01457554,0.23127453,0.2453679,0.0009,0.0086
+[H]C1([H])N2C3([H])C2([H])C2([H])C([H])([H])C3([H])C12[H],0.26781811,0.27177914,0.00210031,0.01096871,0.28442333,0.29747835,0.0023897,0.00800867,0.28442333,0.29747835,0.0023897,0.00800867,0.28065092,0.28651244,0.002,0.011
+[H]C([H])([H])C([H])(C([H])([H])[H])C12OC([H])([H])C1([H])C2([H])[H],0.25695553,0.26216145,0.01906576,0.0016011,0.26815015,0.27726986,0.01007549,0.0017619,0.26815015,0.27726986,0.01007549,0.0017619,0.26413945,0.27420142,0.0157,0.0015
+[H]C1=C([H])C2([H])OC1([H])C2([H])C([H])([H])[H],0.19695591,0.23839569,0.00347879,0.06020843,0.1986787,0.23045371,0.00382933,0.05283398,0.1986787,0.23045371,0.00382933,0.05283398,0.21003709,0.22942971,0.0114,0.0652
+[H]OC1(C([H])([H])[H])C2([H])OC2([H])C1([H])C([H])([H])[H],0.26188968,0.27988353,0.00819332,0.00055064,0.27460882,0.28739258,0.00336756,0.0029646,0.27460882,0.28739258,0.00336756,0.0029646,0.26330524,0.28910694,0.0053,0.0046
+[H]OC1([H])C([H])([H])C([H])([H])C([H])([H])C1([H])C([H])([H])C([H])([H])[H],0.26346008,0.31205088,0.00590153,0.00909825,0.27535842,0.31100009,0.00528077,0.01637325,0.27535842,0.31100009,0.00528077,0.01637325,0.2643526,0.31002466,0.0037,0.0048
+[H]c1c([H])c([H])c(OC([H])([H])[H])c([H])c1[H],0.18299553,0.2243325,0.02918458,0.17098869,0.19225611,0.22180673,0.03378169,0.09068665,0.19225611,0.22180673,0.03378169,0.09068665,0.1908025,0.21831304,0.0338,0.0705
+[H]C([H])([H])C([H])([H])C12OC1([H])C([H])([H])C2=O,0.16127808,0.22521404,0.0001546,0.00451258,0.15514098,0.21364865,0.00028899,0.00615436,0.15514098,0.21364865,0.00028899,0.00615436,0.15716584,0.22574743,0.0003,0.0104
+[H]OC([H])([H])C1(C([H])(O[H])C([H])([H])[H])N([H])C1([H])[H],0.26481931,0.26542927,0.00375926,0.03301766,0.26697466,0.27836418,0.00244483,0.01722401,0.26697466,0.27836418,0.00244483,0.01722401,0.26562045,0.26961878,0.0102,0.0181
+[H]OC1([H])C(=NC([H])([H])[H])N2C([H])([H])C21[H],0.19786903,0.23391114,0.00143378,0.01810565,0.18990936,0.22664612,0.00132205,0.01696679,0.18990936,0.22664612,0.00132205,0.01696679,0.19460238,0.23651131,0.0012,0.0232
+[H]c1nc(OC([H])([H])C([H])([H])[H])n([H])c1[H],0.23133487,0.26233853,1.632e-05,0.00492885,0.24227264,0.24672912,4.82e-06,0.25027326,0.24227264,0.24672912,4.82e-06,0.25027326,0.22696383,0.24048759,0.0001,0.2392
+[H]C(=O)C1(C([H])([H])[H])C([H])([H])OC1([H])[H],0.16356258,0.23574717,0.00011171,0.00542608,0.15853299,0.19837753,0.0001368,0.00358621,0.15853299,0.19837753,0.0001368,0.00358621,0.15855496,0.23097686,0.0001,0.0044
+[H]Oc1c([H])nc([H])nc1C([H])([H])[H],0.16393698,0.18428663,0.00495001,0.08340073,0.16072951,0.1848297,0.00482897,7.72e-06,0.16072951,0.1848297,0.00482897,7.72e-06,0.16948789,0.19208505,0.005,0.1056
+[H]n1nnc2c1OC([H])([H])C2([H])[H],0.21427999,0.22889043,0.14905815,0.01309186,0.21544418,0.22275947,0.01381523,0.1528823,0.21544418,0.22275947,0.01381523,0.1528823,0.21711134,0.21766625,0.0117,0.1656
+[H]C(=O)C1([H])C([H])(C([H])([H])[H])C2([H])C([H])([H])C12[H],0.15605221,0.25048409,0.00059977,0.02251285,0.15186084,0.22584023,0.00051129,0.00967701,0.15186084,0.22584023,0.00051129,0.00967701,0.15208708,0.24229565,0.0004,0.0113
+[H]N([H])C([H])([H])C1(C#N)N([H])C([H])([H])C1([H])[H],0.24193315,0.25413347,0.00415722,0.00930596,0.22586488,0.24549019,0.00206711,0.00124439,0.22586488,0.24549019,0.00206711,0.00124439,0.2384627,0.24963449,0.0032,0.0096
+[H]C1([H])OC(=O)C(C([H])([H])[H])(C([H])([H])[H])O1,0.21861964,0.27278662,0.00163696,0.04659169,0.2119458,0.25428943,0.00240617,0.0247632,0.2119458,0.25428943,0.00240617,0.0247632,0.21323061,0.27155547,0.0016,0.0304
+[H]C([H])([H])C12C3([H])OC4([H])C([H])(C41[H])C32[H],0.26179819,0.26228959,0.01060227,0.00815624,0.27321907,0.27814345,0.0040647,0.00133389,0.27321907,0.27814345,0.0040647,0.00133389,0.26458412,0.26881029,0.0059,0.0041
+[H]N([H])C1=NC([H])([H])C([H])([H])C([H])([H])C1=O,0.12846936,0.1767334,0.00071396,0.09880064,0.12128006,0.15869445,0.00035247,0.05978928,0.12128006,0.15869445,0.00035247,0.05978928,0.12893133,0.17074472,0.0005,0.0838
+[H]C1([H])C2([H])C3([H])OC(=O)C3([H])C12[H],0.21472725,0.26413741,0.00167141,0.00293631,0.20739638,0.25207174,0.002255,0.00120408,0.20739638,0.25207174,0.002255,0.00120408,0.20898974,0.26078424,0.0016,0.0016
+[H]N1C(=O)N([H])C([H])(C([H])([H])[H])C1([H])[H],0.25326216,0.25579824,0.00314292,0.00936255,0.24953383,0.26476599,0.00127058,0.01760493,0.24953383,0.26476599,0.00127058,0.01760493,0.24827109,0.25684471,0.0017,0.0077
+[H]C1=C([H])C([H])(C([H])([H])[H])C([H])(C([H])([H])[H])OC1([H])[H],0.24337882,0.265319,0.01455524,0.01784489,0.23263052,0.2689224,0.01687713,0.3000555,0.23263052,0.2689224,0.01687713,0.3000555,0.24810572,0.26431952,0.0334,0.2754
+[H]C#CC1(C([H])([H])[H])C([H])([H])C([H])=C([H])C1([H])[H],0.26991178,0.2739885,0.00233375,0.14461694,0.2496338,0.25746079,0.00064165,0.00254747,0.2496338,0.25746079,0.00064165,0.00254747,0.24272929,0.2505716,0.0002,0.0182
+[H]C([H])([H])OC1([H])C([H])([H])N(C([H])([H])[H])C1([H])[H],0.22954197,0.24297412,0.03608618,0.01445584,0.24398502,0.25079854,0.04708176,8.292e-05,0.24398502,0.25079854,0.04708176,8.292e-05,0.23571752,0.25040255,0.026,0.0179
+[H]C([H])([H])C12C([H])([H])C([H])([H])C1([H])C2([H])C#N,0.2817578,0.28746751,0.00409887,0.00251657,0.26130918,0.27347408,0.00054989,0.01234799,0.26130918,0.27347408,0.00054989,0.01234799,0.25992063,0.27414262,0.0006,0.0249
+[H]N([H])C([H])(C#N)C1(N([H])[H])C([H])([H])C1([H])[H],0.24916238,0.26322666,0.02584699,0.02466566,0.24583005,0.25089828,0.00999274,0.01454782,0.24583005,0.25089828,0.00999274,0.01454782,0.24774925,0.25756132,0.0212,0.0213
+[H]OC([H])([H])C1([H])OC([H])([H])C1([H])C([H])([H])C([H])([H])[H],0.25750623,0.27095897,0.00026922,0.01007811,0.26644725,0.27918483,0.00075898,0.00594005,0.26644725,0.27918483,0.00075898,0.00594005,0.26259598,0.28089714,0.0001,0.0087
+[H]C1=C([H])C([H])([H])OC([H])([H])C([H])([H])C([H])=C1[H],0.20931282,0.22390314,0.18485831,0.053073,0.19341428,0.2094644,0.15946368,0.05195742,0.19341428,0.2094644,0.15946368,0.05195742,0.19663462,0.22780172,0.2044,0.0145
+[H]OC([H])(C#N)C([H])([H])C(=O)C([H])([H])[H],0.17134588,0.26219488,0.00011363,0.0338337,0.16693825,0.24921418,0.00018653,0.00932636,0.16693825,0.24921418,0.00018653,0.00932636,0.16761735,0.26441875,0.0001,0.0105
+[H]C#CC1([H])C([H])([H])C1([H])[H],0.25397231,0.27140566,0.00133056,0.03292627,0.23413842,0.2503097,0.00102374,0.01975979,0.23413842,0.2503097,0.00102374,0.01975979,0.22815819,0.24333566,0.0006,0.0176
+[H]OC12C([H])([H])OC([H])(C1([H])[H])C2([H])[H],0.25097096,0.26067694,0.0007072,0.00664785,0.26357132,0.27492428,0.00080637,0.00280104,0.26357132,0.27492428,0.00080637,0.00280104,0.25663891,0.26700222,0.0016,0.0043
+[H]C#CC1([H])C([H])([H])C(O[H])(C([H])([H])[H])C1([H])[H],0.26298724,0.26463329,0.01423102,0.00547699,0.24328303,0.25307504,6.221e-05,0.00229614,0.24328303,0.25307504,6.221e-05,0.00229614,0.23758439,0.24645568,0.0,0.0028
+[H]C#CC1([H])C2([H])C([H])([H])C([H])([H])C12[H],0.2530914,0.27622374,0.00016151,0.00050052,0.23463178,0.24957876,0.0001808,0.01937039,0.23463178,0.24957876,0.0001808,0.01937039,0.22867635,0.24298286,0.0001,0.0172
+[H]N([H])C([H])(C#N)C1(C([H])([H])[H])OC1([H])[H],0.25361036,0.28538919,0.02274513,0.00150082,0.24531635,0.26692113,0.0145591,0.00555547,0.24531635,0.26692113,0.0145591,0.00555547,0.24745158,0.27708991,0.0203,0.0009
+[H]c1nc(C([H])([H])[H])noc1=O,0.11693063,0.1690106,0.00206167,0.07620174,0.10991792,0.16776559,0.001363,0.06742762,0.10991792,0.16776559,0.001363,0.06742762,0.12065906,0.17244988,0.0019,0.0779
+[H]C1=C([H])C([H])([H])C([H])(C([H])([H])C([H])([H])[H])C1([H])[H],0.27397469,0.27815834,0.2134672,0.01399157,0.26182558,0.27579886,0.21319612,0.00335161,0.26182558,0.27579886,0.21319612,0.00335161,0.25573856,0.26751671,0.215,0.0019
+[H]C1=NC([H])([H])C2([H])N([H])C2([H])C([H])([H])O1,0.21632944,0.25697575,0.00279264,0.07500513,0.20542717,0.25391066,0.00262487,0.02623563,0.20542717,0.25391066,0.00262487,0.02623563,0.20819228,0.25473162,0.0024,0.0753
+[H]C([H])([H])N1C([H])([H])C1([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],0.24578809,0.26536114,0.02514975,0.00663081,0.24826871,0.27737005,0.02111508,0.01225237,0.24826871,0.27737005,0.02111508,0.01225237,0.25249359,0.26951588,0.0177,0.0093
+[H]OC1(C([H])([H])[H])C(=NC([H])([H])[H])OC1([H])[H],0.23541357,0.26805637,0.00735908,0.1425442,0.22280627,0.26697823,0.00804496,0.00027033,0.22280627,0.26697823,0.00804496,0.00027033,0.22686829,0.26803488,0.0059,0.1869
+[H]C1=C([H])C2(OC1([H])C([H])([H])[H])C([H])([H])C2([H])[H],0.20730314,0.24878247,0.16129758,0.00819513,0.20114789,0.25292231,0.15879926,0.00497939,0.20114789,0.25292231,0.15879926,0.00497939,0.21155117,0.2517733,0.2038,0.0068
+[H]N([H])C1(C(=O)OC([H])([H])[H])C([H])([H])C1([H])[H],0.22347321,0.24129544,0.00826377,0.01684047,0.20988988,0.22685485,0.04023538,0.01846254,0.20988988,0.22685485,0.04023538,0.01846254,0.21866584,0.23654438,0.0144,0.0282
+[H]C1([H])C(=O)C2([H])N3C([H])([H])C12C3([H])[H],0.15322907,0.16919856,0.00185367,0.01194011,0.14765623,0.16089104,0.00165923,0.0049227,0.14765623,0.16089104,0.00165923,0.0049227,0.1526126,0.17482389,0.0002,0.009
+[H]C(=O)Oc1nc([H])n([H])c1[H],0.21441649,0.2279029,0.00278219,0.10302934,0.20615015,0.22246135,0.00714262,0.10265126,0.20615015,0.22246135,0.00714262,0.10265126,0.20630336,0.22895565,0.0026,0.1295
+[H]C([H])([H])OC1(C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C1([H])[H],0.26636601,0.28927755,0.00124572,0.02513153,0.27839896,0.29628933,0.00045525,0.01094644,0.27839896,0.29628933,0.00045525,0.01094644,0.276682,0.29825752,0.0004,0.023
+[H]C1=C(C([H])([H])[H])C([H])([H])OC([H])([H])C([H])([H])C1([H])[H],0.23717992,0.26081506,0.00842971,0.2704764,0.22737883,0.24977597,0.00454097,0.27501627,0.22737883,0.24977597,0.00454097,0.27501627,0.23951005,0.24774558,0.1029,0.1746
+[H]N1C([H])([H])C1([H])C([H])([H])C([H])([H])C#N,0.26101618,0.29190795,0.01448644,0.02488619,0.26273293,0.27242106,0.00571992,0.00781831,0.26273293,0.27242106,0.00571992,0.00781831,0.25834041,0.28194817,0.0114,0.0
+[H]OC12C3([H])OC1([H])C2(C([H])([H])[H])C3([H])[H],0.2356302,0.24760059,0.00459696,0.00136667,0.25129511,0.26571747,0.00276184,0.00129906,0.25129511,0.26571747,0.00276184,0.00129906,0.24059416,0.2559811,0.0017,0.0021
+[H]N([H])C(=O)C([H])([H])C1(C([H])([H])[H])OC1([H])[H],0.21146546,0.26922039,0.00216967,0.04322266,0.20748078,0.28117278,0.00224589,0.04219552,0.20748078,0.28117278,0.00224589,0.04219552,0.20829885,0.27776978,0.0015,0.0595
+[H]C([H])([H])N1C(=O)C2([H])C([H])([H])C12C([H])([H])[H],0.20563294,0.22797355,0.01654455,0.04428791,0.20223382,0.23033614,0.00530254,0.01961188,0.20223382,0.23033614,0.00530254,0.01961188,0.20356186,0.23171552,0.0059,0.0249
+[H]C([H])([H])C1([H])C2([H])C3([H])OC([H])([H])C3([H])C12[H],0.24820143,0.25768897,0.00673263,0.01364641,0.26663021,0.27449176,0.0024531,0.01012227,0.26663021,0.27449176,0.0024531,0.01012227,0.25992063,0.26197492,0.0056,0.0103
+[H]C(=O)N(C([H])=O)C([H])=NC([H])([H])[H],0.1666075,0.19238136,0.00103772,0.000458,0.15861382,0.18255309,0.00090384,0.00042833,0.15861382,0.18255309,0.00090384,0.00042833,0.16042918,0.18599936,0.0011,0.0003
+[H]OC1(C([H])([H])C#CC([H])([H])[H])C([H])([H])C1([H])[H],0.26792793,0.27000716,0.00706265,0.00431003,0.2422302,0.25419389,0.00062894,0.01083005,0.2422302,0.25419389,0.00062894,0.01083005,0.24038469,0.25139479,0.0004,0.0044
+[H]N1C(=O)C(=O)C([H])([H])C1([H])[H],0.12597101,0.18941433,5.073e-05,0.00012661,0.1186091,0.1819972,4.92e-06,0.00012938,0.1186091,0.1819972,4.92e-06,0.00012938,0.12308819,0.18683725,0.0,0.0001
+[H]Oc1nnn(C([H])=O)c1[H],0.17512945,0.17877683,0.0032142,0.0930598,0.16298281,0.16968329,0.00397693,0.06738628,0.16298281,0.16968329,0.00397693,0.06738628,0.16922697,0.17734857,0.0034,0.0772
+[H]C([H])([H])C(=O)C([H])([H])C1([H])OC1([H])C([H])([H])[H],0.17081585,0.26250116,1.632e-05,0.02452955,0.16637461,0.2281419,2.467e-05,0.00576801,0.16637461,0.2281419,2.467e-05,0.00576801,0.16694851,0.26444815,0.0,0.0072
+[H]N=C1OC2([H])C([H])([H])C([H])(O1)C2([H])[H],0.27338456,0.27691875,0.00805044,0.00086216,0.26342476,0.2733366,0.00669477,0.00249537,0.26342476,0.2733366,0.00669477,0.00249537,0.26525296,0.27844229,0.0063,0.0004
+[H]C#CC1(C([H])([H])O[H])OC([H])([H])C1([H])[H],0.24462965,0.25342578,0.00857477,0.00241823,0.22866861,0.24001483,0.00338891,0.0039271,0.22866861,0.24001483,0.00338891,0.0039271,0.22618475,0.24221113,0.0015,0.0098
+[H]OC([H])([H])C([H])([H])OC(=O)N([H])[H],0.2652281,0.2814456,0.00080548,0.0123854,0.25999115,0.29488884,0.00049579,0.00436087,0.25999115,0.29488884,0.00049579,0.00436087,0.25834776,0.27817034,0.0007,0.0113
+[H]C1=C(C([H])([H])[H])C([H])([H])OC12C([H])([H])C2([H])[H],0.21484009,0.24482484,0.21035476,0.00147552,0.20584586,0.25103268,0.21383523,0.01102,0.20584586,0.25103268,0.21383523,0.01102,0.21723261,0.24609186,0.2778,0.0021
+[H]N1C2([H])C([H])(C#N)C([H])(C([H])([H])[H])C12[H],0.24740423,0.26528243,0.005968,0.02927101,0.24836726,0.25382942,0.01469321,0.00860804,0.24836726,0.25382942,0.01469321,0.00860804,0.24824537,0.26409903,0.0034,0.0266
+[H]C#CC1(C([H])([H])[H])OC1([H])C#N,0.25636027,0.25847522,0.00673034,0.00706757,0.23169569,0.23849561,0.01014519,0.0567683,0.23169569,0.23849561,0.01014519,0.0567683,0.22911734,0.24083303,0.0079,0.0058
+[H]C#CC#CC([H])([H])C1([H])C([H])([H])C1([H])[H],0.20271817,0.21134782,7.73e-06,0.00209452,0.17497575,0.18314471,1.312e-05,0.00158177,0.17497575,0.18314471,1.312e-05,0.00158177,0.17363689,0.18081036,0.0,0.0009
+[H]OC([H])([H])C1([H])OC([H])(C([H])([H])[H])C([H])([H])C1([H])[H],0.26681452,0.28161022,0.01079688,0.01944199,0.27753064,0.29271633,0.00867073,0.03624824,0.27753064,0.29271633,0.00867073,0.03624824,0.27645783,0.28606777,0.004,0.0112
+[H]ON=C1C([H])([H])C([H])([H])C2([H])C([H])([H])C12[H],0.23217969,0.2432526,0.00960648,0.30769259,0.22343306,0.24211311,0.00385391,0.27172173,0.22343306,0.24211311,0.00385391,0.27172173,0.22897035,0.24324378,0.0045,0.2867
+[H]OC1([H])C([H])([H])N(C([H])([H])C([H])=O)C1([H])[H],0.1598864,0.21073151,6.515e-05,0.00332535,0.15418242,0.18032963,0.00010773,0.00262955,0.15418242,0.18032963,0.00010773,0.00262955,0.15479183,0.19911152,0.0001,0.003
+[H]OC1([H])C2([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C12[H],0.2587798,0.28238955,0.00628038,0.00407054,0.2698134,0.28715645,0.0014663,0.00578454,0.2698134,0.28715645,0.0014663,0.00578454,0.25816401,0.28051495,0.0039,0.0034
+[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])OC2([H])C([H])([H])C21[H],0.25671877,0.26567467,0.00552579,0.00170121,0.26548231,0.27286273,0.00364869,0.00146614,0.26548231,0.27286273,0.00364869,0.00146614,0.2657013,0.27266897,0.0031,0.0024
+[H]C(=O)C1([H])C([H])([H])C1([H])C#CC([H])([H])[H],0.16434487,0.24916521,0.00023079,0.05784981,0.15775943,0.20731801,0.00061601,0.02672538,0.15775943,0.20731801,0.00061601,0.02672538,0.159312,0.22474417,0.0002,0.0284
+[H]OC1([H])C2([H])N([H])C2([H])C([H])([H])C1([H])C([H])([H])[H],0.25308949,0.27549499,0.00385942,0.01059265,0.26069928,0.27729308,0.00168261,0.00975819,0.26069928,0.27729308,0.00168261,0.00975819,0.25551438,0.27892003,0.0038,0.008
+[H]N=C([H])OC([H])([H])C([H])(C([H])([H])[H])C([H])([H])O[H],0.23621563,0.27092783,0.00223953,0.29334434,0.2285257,0.2758718,0.00180198,0.21629779,0.2285257,0.2758718,0.00180198,0.21629779,0.22834193,0.26516108,0.0014,0.0005
+[H]OC1([H])C([H])([H])C1(OC([H])([H])C([H])([H])[H])C([H])([H])[H],0.26624376,0.2795029,0.01196059,0.00020266,0.27024107,0.28306065,0.0072265,0.01041734,0.27024107,0.28306065,0.0072265,0.01041734,0.26785113,0.2834255,0.0076,0.001
+[H]C1([H])C(=O)N2C([H])([H])C3([H])C2([H])C13[H],0.18076041,0.20796435,0.00076938,0.01133162,0.17631406,0.19733214,0.00090965,0.00690402,0.17631406,0.19733214,0.00090965,0.00690402,0.17760214,0.20609757,0.0006,0.0077
+[H]C([H])([H])C1(C([H])([H])[H])OC(=O)OC1([H])[H],0.27113273,0.31234545,0.0001932,0.00950216,0.26113823,0.31897255,6.814e-05,0.03210759,0.26113823,0.31897255,6.814e-05,0.03210759,0.26090551,0.31758767,0.0001,0.0308
+[H]N(c1noc(=O)o1)C([H])([H])[H],0.23806068,0.25355448,0.00332887,0.00489718,0.23686873,0.25561882,0.00268037,0.09940814,0.23686873,0.25561882,0.00268037,0.09940814,0.23498254,0.25689983,0.0021,0.001
+[H]C#CC1([H])C([H])([H])C1(C([H])=O)C([H])([H])[H],0.16708655,0.24923209,0.00062923,0.15560139,0.16133465,0.21638608,0.00117622,0.06443515,0.16133465,0.21638608,0.00117622,0.06443515,0.16217845,0.22646772,0.0006,0.0317
+[H]c1c(C([H])([H])[H])nn([H])c(=O)c1[H],0.15008761,0.16070864,0.00053193,0.05964355,0.14867147,0.16146398,0.00026548,0.05827662,0.14867147,0.16146398,0.00026548,0.05827662,0.16408574,0.16426213,0.0009,0.0648
+[H]C#CC([H])(O[H])C([H])([H])C([H])([H])O[H],0.26200989,0.26777621,0.0011232,0.00088982,0.24003858,0.25629387,0.00018659,0.00642397,0.24003858,0.25629387,0.00018659,0.00642397,0.23379186,0.24921923,0.0001,0.0045
+[H]C1=C(C#CC([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H],0.22214458,0.22584,0.2705933,0.17803294,0.19546853,0.20310604,0.01492621,0.36936215,0.19546853,0.20310604,0.01492621,0.36936215,0.19978771,0.20292977,0.1295,0.2333
+[H]C#CC(=NO[H])C([H])(O[H])C([H])([H])[H],0.19942086,0.21696038,0.00116734,0.31078213,0.18225273,0.1985996,0.00101584,0.005328,0.18225273,0.1985996,0.00101584,0.005328,0.19280901,0.2013422,0.0011,0.01
+[H]C1=C([H])C([H])([H])C([H])(C([H])([H])[H])C1([H])[H],0.27443605,0.27664627,0.2383384,0.00071875,0.26198405,0.27538561,0.22397489,0.00245654,0.26198405,0.27538561,0.22397489,0.00245654,0.2558047,0.26584094,0.2255,0.0006
+[H]C#CC1([H])OC2([H])C([H])([H])N([H])C12[H],0.22983416,0.23623798,0.00137983,0.01633416,0.21744102,0.22391442,0.01600473,0.00064262,0.21744102,0.22391442,0.01600473,0.00064262,0.2194927,0.23167142,0.0047,0.0013
+[H]C(=O)N([H])C([H])([H])C([H])([H])[H],0.21727242,0.25947522,0.00090594,0.05234186,0.2136691,0.26909798,0.0012909,0.06461449,0.2136691,0.26909798,0.0012909,0.06461449,0.21198848,0.25764217,0.0011,0.0149
+[H]n1c(C([H])([H])[H])nnc1C([H])([H])[H],0.22989485,0.25275455,9e-08,3.8e-07,0.21929776,0.2474593,3e-08,0.01486213,0.21929776,0.2474593,3e-08,0.01486213,0.23354564,0.24841441,0.0,0.0
+[H]C#CC([H])([H])OC(=O)C([H])([H])N([H])[H],0.22574201,0.25913833,0.0009756,0.00011512,0.21325069,0.23299376,0.00178718,2.65e-06,0.21325069,0.23299376,0.00178718,2.65e-06,0.21885693,0.2301647,0.001,0.0001
+[H]ON=C(C([H])([H])[H])C([H])(C#N)C([H])([H])[H],0.23258881,0.25567265,0.00327504,0.22348931,0.22302586,0.25215178,0.00309167,0.17040542,0.22302586,0.25215178,0.00309167,0.17040542,0.22772087,0.25615015,0.0025,0.207
+[H]c1nc(C([H])([H])C([H])([H])[H])c(C([H])([H])[H])o1,0.23148679,0.24638577,0.1409173,0.0036466,0.22813423,0.2381192,0.16590832,0.00369287,0.22813423,0.2381192,0.16590832,0.00369287,0.22378134,0.24230668,0.168,0.0037
+[H]c1oc(C2([H])N([H])C2([H])[H])c([H])c1[H],0.22965852,0.24584716,0.31822604,7.17e-06,0.21951721,0.23918964,0.28703166,0.04070005,0.21951721,0.23918964,0.28703166,0.04070005,0.21584349,0.24388322,0.286,0.007
+[H]OC1(C([H])([H])[H])C2([H])N(C([H])([H])[H])C1([H])C2([H])[H],0.22901743,0.23633786,0.02731188,0.04589801,0.24040523,0.2518227,0.02789303,0.02749139,0.24040523,0.2518227,0.02789303,0.02749139,0.24040674,0.24722741,0.0151,0.0303
+[H]OC1([H])C(C([H])([H])[H])=C([H])C([H])(C([H])([H])[H])C1([H])[H],0.25619689,0.27006655,0.04339825,0.28787941,0.2435361,0.2578846,0.02629584,0.34241195,0.2435361,0.2578846,0.02629584,0.34241195,0.25025923,0.26000148,0.2794,0.083
+[H]N1C(=O)N([H])C2(C1([H])[H])C([H])([H])C2([H])[H],0.24701137,0.25332625,0.01240928,0.00470534,0.24911767,0.25891129,0.00320586,0.01680322,0.24911767,0.25891129,0.00320586,0.01680322,0.24739278,0.24981824,0.0065,0.0058
+[H]OC([H])(C#N)C([H])([H])C#N,0.28303577,0.30631269,0.00594502,0.00279549,0.26844934,0.27870077,0.00090717,0.00136917,0.26844934,0.27870077,0.00090717,0.00136917,0.27037949,0.27675182,0.0002,0.0004
+[H]OC1([H])C([H])([H])C([H])=C([H])C1([H])C([H])=O,0.16518708,0.25546896,5.9e-05,0.03931778,0.15961997,0.21859995,9.042e-05,0.01124503,0.15961997,0.21859995,9.042e-05,0.01124503,0.15978974,0.24057946,0.0001,0.0219
+[H]OC1([H])C([H])([H])C([H])=C([H])C1(O[H])C([H])([H])[H],0.25915882,0.26394671,0.01902348,0.00717586,0.24065209,0.25527421,0.00922322,0.01901289,0.24065209,0.25527421,0.00922322,0.01901289,0.25591863,0.26323542,0.1138,0.1288
+[H]OC1([H])C2([H])N3C([H])([H])C1([H])C3([H])C2([H])[H],0.24413761,0.25222109,0.00186624,0.0035975,0.25907815,0.27492672,0.00406885,0.00497848,0.25907815,0.27492672,0.00406885,0.00497848,0.25336455,0.26619006,0.0007,0.0013
+[H]c1nc([H])c([H])c(=NC([H])([H])[H])o1,0.17151813,0.18467552,0.07986942,1.213e-05,0.15898492,0.16963532,0.07549642,8.795e-05,0.15898492,0.16963532,0.07549642,8.795e-05,0.16575783,0.19082087,0.1011,0.0002
+[H]OC1([H])C2([H])C([H])=C([H])C1(C([H])([H])[H])N2[H],0.19652166,0.23156525,0.00145485,0.01609383,0.18406049,0.22000522,0.00060885,0.01547929,0.18406049,0.22000522,0.00060885,0.01547929,0.19896085,0.23378451,0.0034,0.0136
+[H]C#CC1([H])C([H])=C([H])C2([H])OC12[H],0.2185024,0.24536135,0.00593099,0.09977567,0.21084305,0.22979419,0.00100799,0.04341769,0.21084305,0.22979419,0.00100799,0.04341769,0.2260892,0.23329574,0.002,0.1079
+[H]N1C(=O)C([H])([H])N([H])C([H])(C([H])([H])[H])C1([H])[H],0.20102982,0.231036,0.00015379,0.00490175,0.19598761,0.23765275,0.00110414,0.00377318,0.19598761,0.23765275,0.00110414,0.00377318,0.19982078,0.23456359,0.0003,0.004
+[H]OC12C([H])([H])C([H])([H])C1([H])C([H])(C([H])([H])[H])C2([H])[H],0.25396508,0.27915407,0.01032389,0.01181824,0.27286455,0.28285002,0.00451298,0.01042745,0.27286455,0.28285002,0.00451298,0.01042745,0.2561281,0.28406126,0.0076,0.0055
+[H]c1oc([H])c2c1C([H])([H])OC2([H])[H],0.23960965,0.28237961,0.14934673,9.392e-05,0.22623413,0.23451391,0.03133868,0.12147662,0.22623413,0.23451391,0.03133868,0.12147662,0.22553061,0.2423177,0.1275,0.0469
+[H]C(=O)C([H])([H])c1oc([H])c([H])c1[H],0.16172263,0.2286872,0.00330273,0.2109298,0.15333181,0.19332194,0.00859266,0.0445074,0.15333181,0.19332194,0.00859266,0.0445074,0.15543127,0.2099783,0.0042,0.1366
+[H]OC([H])([H])C#CC([H])([H])C(=O)N([H])[H],0.21618575,0.24753712,0.00049959,6.104e-05,0.21251973,0.22406417,0.00129809,0.00027313,0.21251973,0.22406417,0.00129809,0.00027313,0.21198481,0.22271561,0.0005,0.0001
+[H]C(=O)N([H])C(=O)N([H])[H],0.19188437,0.23064657,0.00101983,0.00116525,0.18413384,0.22049722,0.00078867,0.00088701,0.18413384,0.22049722,0.00078867,0.00088701,0.18510268,0.2233918,0.001,0.0007
+[H]Oc1c(OC([H])([H])[H])c([H])nn1[H],0.206183,0.21681396,0.00253585,0.11749986,0.21675866,0.22441256,0.00270727,0.12089276,0.21675866,0.22441256,0.00270727,0.12089276,0.2014451,0.22068705,0.0024,0.1307
+[H]OC1([H])C2([H])N([H])C1(C([H])=O)C2([H])[H],0.15218059,0.20697083,8.704e-05,0.00405794,0.14683936,0.17526004,5.968e-05,0.00255882,0.14683936,0.17526004,5.968e-05,0.00255882,0.14802996,0.19958559,0.0001,0.0041
+[H]Oc1nnc(N([H])[H])c([H])n1,0.12044697,0.14571533,0.00555108,0.06149136,0.11392343,0.14747443,0.00504232,0.05599789,0.11392343,0.14747443,0.00504232,0.05599789,0.12331604,0.15030474,0.0053,0.0673
+[H]ON=C(C([H])([H])[H])C([H])([H])C(=O)N([H])[H],0.20719485,0.23159268,0.01824482,0.00478275,0.20055623,0.22271304,0.02157714,0.00425591,0.20055623,0.22271304,0.02157714,0.00425591,0.20494731,0.22777967,0.0114,0.0037
+[H]C([H])([H])N1C([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])[H],0.25314181,0.27257639,0.01913164,0.0338078,0.25670397,0.27854499,0.01230867,0.04422815,0.25670397,0.27854499,0.01230867,0.04422815,0.25837348,0.27629245,0.012,0.034
+[H]OC([H])([H])C([H])([H])C1(C([H])([H])[H])OC1([H])[H],0.26799792,0.28960383,0.00838533,0.00024976,0.2801972,0.3006914,0.00309432,0.00076834,0.2801972,0.3006914,0.00309432,0.00076834,0.26615699,0.29872424,0.0051,0.0058
+[H]C(=O)C1([H])C([H])([H])C([H])(C#N)C1([H])[H],0.16148079,0.29157616,2.446e-05,0.00018561,0.15557339,0.25937666,9.72e-06,0.00032101,0.15557339,0.25937666,9.72e-06,0.00032101,0.15625813,0.26871474,0.0,0.0
+[H]OC1(C#CC([H])=O)C([H])([H])C1([H])[H],0.14888703,0.21296802,0.00024482,0.00037353,0.13981142,0.18333665,0.00020808,0.00645606,0.13981142,0.18333665,0.00020808,0.00645606,0.14532888,0.1854077,0.0003,0.0001
+[H]C1=C([H])C([H])([H])C([H])([H])N(C([H])([H])[H])C1=O,0.17109802,0.19107624,0.00268534,0.05489709,0.1636565,0.18344789,0.00133378,0.03225459,0.1636565,0.18344789,0.00133378,0.03225459,0.17539718,0.19629285,0.0012,0.0432
+[H]C([H])([H])N1C([H])([H])C1([H])C1(C([H])([H])[H])C([H])([H])C1([H])[H],0.25253755,0.26901859,0.02244418,0.03159039,0.25827924,0.27561405,0.02892008,0.03310164,0.25827924,0.27561405,0.02892008,0.03310164,0.25820444,0.27340028,0.0142,0.0275
+[H]C(=O)C([H])([H])C1([H])N=C([H])OC1([H])[H],0.15931635,0.24605777,0.00019967,0.00846337,0.15350949,0.22062611,0.0002043,0.01568675,0.15350949,0.22062611,0.0002043,0.01568675,0.1541377,0.2382128,0.0001,0.0056
+[H]C(=O)c1noc(N([H])[H])n1,0.14244436,0.19930588,0.00026583,0.03950621,0.13272441,0.17913787,0.00014989,0.02914736,0.13272441,0.17913787,0.00014989,0.02914736,0.13570056,0.19062243,0.0002,0.0383
+[H]C#CC1([H])OC([H])([H])C([H])([H])C1=O,0.15941583,0.23605646,0.00172218,0.00213298,0.15408944,0.21156936,0.00263479,0.00251521,0.15408944,0.21156936,0.00263479,0.00251521,0.15615523,0.22817656,0.0019,0.0016
+[H]N=C1OC2(C1([H])N([H])[H])C([H])([H])C2([H])[H],0.23959043,0.2545931,0.01357661,0.07412357,0.22640422,0.25240017,0.01077252,0.00360721,0.22640422,0.25240017,0.01077252,0.00360721,0.23232556,0.25427593,0.0112,0.0078
+[H]N([H])C([H])([H])C(=O)OC1([H])C([H])([H])C1([H])[H],0.22485999,0.26097817,0.00123768,0.00903872,0.21386647,0.23381209,0.00187726,0.00013329,0.21386647,0.23381209,0.00187726,0.00013329,0.21850046,0.25421346,0.0011,0.0049
+[H]N=C1OC([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])[H],0.25310953,0.2751916,0.01020326,0.12295363,0.24483067,0.2806304,0.01107318,0.08680656,0.24483067,0.2806304,0.01107318,0.08680656,0.24574274,0.27829162,0.0081,0.1214
+[H]c1c([H])c([H])n(C([H])([H])[H])c1[H],0.24143297,0.25107999,0.13040555,0.00065081,0.23886877,0.24257297,0.11273977,0.04302663,0.23886877,0.24257297,0.11273977,0.04302663,0.22946279,0.23813563,0.1256,0.0359
+[H]C#CC1=C([H])C2([H])OC1([H])C2([H])[H],0.17524344,0.20677684,0.01802696,0.21470908,0.16707067,0.1899945,0.01552724,0.19204454,0.16707067,0.1899945,0.01552724,0.19204454,0.17774179,0.18975514,0.0513,0.166
+[H]N=C([H])Oc1nnn([H])c1[H],0.21367006,0.22531265,0.06897039,0.01066781,0.21127388,0.21568824,0.00983268,0.06229279,0.21127388,0.21568824,0.00983268,0.06229279,0.21662625,0.21743841,0.0098,0.0904
+[H]OC([H])(c1c([H])noc1[H])C([H])([H])[H],0.23401412,0.25052457,0.06472365,0.00679426,0.23533293,0.2400706,0.06474498,0.00708803,0.23533293,0.2400706,0.06474498,0.00708803,0.23137743,0.24402287,0.0829,0.0056
+[H]C([H])([H])C#CC([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],0.27031714,0.28113295,0.00025254,0.00328307,0.24459668,0.2543598,1.887e-05,0.00090715,0.24459668,0.2543598,1.887e-05,0.00090715,0.24244632,0.25102729,0.0001,0.0009
+[H]C12OC([H])(C1=O)C([H])([H])C([H])([H])C2([H])[H],0.1696762,0.26228738,1.06e-05,0.01253658,0.1626635,0.20823511,5.7e-07,0.00673673,0.1626635,0.20823511,5.7e-07,0.00673673,0.16361167,0.22414149,0.0,0.0064
+[H]N=c1nc([H])c([H])c([H])o1,0.15567085,0.15874663,0.07076199,0.00261101,0.1507728,0.15211031,0.05579689,0.00219091,0.1507728,0.15211031,0.05579689,0.00219091,0.1551042,0.15842267,0.0719,0.0022
+[H]C1=C([H])C2(OC([H])([H])C1([H])[H])C([H])([H])C2([H])[H],0.23383302,0.259059,0.162068,0.00772961,0.22553599,0.25457805,0.14915257,0.23217967,0.22553599,0.25457805,0.14915257,0.23217967,0.23471427,0.25597008,0.2671,0.0057
+[H]C#CC([H])(C([H])([H])O[H])C([H])([H])C([H])([H])[H],0.27089612,0.28273252,1.707e-05,0.00439725,0.24996467,0.26091722,3.162e-05,0.00299148,0.24996467,0.26091722,3.162e-05,0.00299148,0.24279912,0.25226942,0.0,0.0023
+[H]C([H])([H])C12C([H])([H])C([H])([H])C([H])([H])C1([H])C2([H])[H],0.28205377,0.29912935,0.03438219,0.01285336,0.29039581,0.30677454,0.02938028,0.0073721,0.29039581,0.30677454,0.02938028,0.0073721,0.28180118,0.29822445,0.03,0.0069
+[H]Oc1nc([H])nc(C([H])([H])[H])c1[H],0.19994869,0.23839034,0.0312381,0.0708035,0.18134049,0.19421309,0.0009039,0.00322062,0.18134049,0.19421309,0.0009039,0.00322062,0.19087967,0.20215069,0.0007,0.0036
+[H]C([H])([H])C([H])([H])C([H])([H])OC1([H])C([H])([H])C([H])([H])C1([H])[H],0.26765218,0.28822605,0.02243665,0.0146825,0.28029755,0.29250865,0.02623304,0.00361707,0.28029755,0.29250865,0.02623304,0.00361707,0.27599111,0.29319714,0.0208,0.011
+[H]C#CC1([H])OC([H])([H])C([H])([H])C1([H])[H],0.25467028,0.26656962,0.00897057,0.00471912,0.23641302,0.25267648,0.00389558,0.00696642,0.23641302,0.25267648,0.00389558,0.00696642,0.23134068,0.24727519,0.0011,0.003
+[H]C(=O)OC1([H])C([H])([H])C(=O)C1([H])[H],0.16139555,0.21938154,4.22e-05,0.00112374,0.15699081,0.21408682,5.239e-05,0.00132564,0.15699081,0.21408682,5.239e-05,0.00132564,0.15755906,0.21137109,0.0,0.0011
+[H]C#CC1([H])C2([H])OC([H])([H])OC12[H],0.24444555,0.25300824,0.00069374,0.00332911,0.22525235,0.23559766,0.00044517,0.00222131,0.22525235,0.23559766,0.00044517,0.00222131,0.22214967,0.23596007,0.0003,0.0115
+[H]OC([H])([H])C1([H])C(=O)C([H])([H])N1[H],0.16252493,0.20884469,0.00023407,0.00092537,0.15675388,0.18903742,0.00040009,0.00133475,0.15675388,0.18903742,0.00040009,0.00133475,0.15777588,0.20812613,0.0002,0.0013
+[H]OC1([H])C2([H])C([H])([H])C1([H])C2([H])OC([H])([H])[H],0.26277326,0.27504611,0.00282655,0.01732425,0.27972243,0.28996921,0.00119566,0.022493,0.27972243,0.28996921,0.00119566,0.022493,0.26338242,0.2816652,0.0019,0.0175
+[H]c1nc(F)c(=O)n([H])n1,0.14715107,0.17431003,0.00091568,0.10068693,0.14290954,0.17461504,0.0004746,0.08820345,0.14290954,0.17461504,0.0004746,0.08820345,0.15277062,0.17516933,0.001,0.101
+[H]OC([H])([H])C([H])([H])n1c([H])c([H])c([H])c1[H],0.24041813,0.25180627,0.11431585,0.00392506,0.23770287,0.24319747,0.09183176,0.04403824,0.23770287,0.24319747,0.09183176,0.04403824,0.22886377,0.23960193,0.1113,0.0415
+[H]N1C(=O)OC([H])([H])C2([H])C([H])([H])C12[H],0.25300562,0.25516085,0.01244908,0.00202781,0.24768746,0.25945046,0.0015086,0.01391523,0.24768746,0.25945046,0.0015086,0.01391523,0.24825272,0.25359239,0.0025,0.0044
+[H]C1=C([H])C(OC([H])([H])[H])(C([H])([H])[H])C([H])([H])C1([H])[H],0.24066453,0.27371691,0.00399291,0.00060017,0.22327005,0.26235501,0.00146562,0.27768447,0.22327005,0.26235501,0.00146562,0.27768447,0.24554429,0.25852048,0.0012,0.2953
+[H]c1nonc(C([H])([H])[H])c1=O,0.12296509,0.16499909,0.0,0.00180245,0.1148668,0.16480582,5e-07,0.00165088,0.1148668,0.16480582,5e-07,0.00165088,0.12353286,0.17902434,0.0,0.0037
+[H]C#CC([H])([H])c1noc([H])c1[H],0.24183701,0.25164207,0.09257735,0.00605256,0.23761165,0.24167424,0.01464337,0.01296099,0.23761165,0.24167424,0.01464337,0.01296099,0.23986652,0.24135119,0.1265,0.0011
+[H]C([H])([H])C1([H])C(=O)C([H])(C([H])([H])[H])C1([H])[H],0.16065065,0.25990774,0.00033184,0.02089546,0.15623681,0.26339175,0.00053996,0.00095039,0.15623681,0.26339175,0.00053996,0.00095039,0.1568204,0.26742852,0.0004,0.0093
+[H]N1C2([H])C([H])([H])C(=O)C([H])([H])C12C([H])([H])[H],0.16119795,0.22779635,8.572e-05,0.0087352,0.15731251,0.19975867,7.402e-05,0.00372129,0.15731251,0.19975867,7.402e-05,0.00372129,0.15820585,0.22669556,0.0001,0.0037
+[H]C([H])([H])C#CC1([H])C([H])([H])C1([H])C([H])([H])C([H])([H])[H],0.2521353,0.26802936,0.00065515,0.03708653,0.22903992,0.24306089,0.00044,0.02159556,0.22903992,0.24306089,0.00044,0.02159556,0.22775027,0.24116377,0.0002,0.02
+[H]N([H])C([H])(C([H])([H])C#N)C1([H])N([H])C1([H])[H],0.24937766,0.25697784,0.03397422,0.01665481,0.24983196,0.25743147,0.00702255,0.01246747,0.24983196,0.25743147,0.00702255,0.01246747,0.24759123,0.25612442,0.0246,0.0132
+[H]OC([H])([H])C([H])([H])c1nc([H])no1,0.23260435,0.26643784,0.0050922,0.19854593,0.22414158,0.23585436,0.00452411,0.00504842,0.22414158,0.23585436,0.00452411,0.00504842,0.23171552,0.25493007,0.0043,0.1767
+[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],0.35039928,0.35388728,0.0,0.0,0.34909308,0.35382217,0.0,0.0,0.34909308,0.35382217,0.0,0.0,0.33620488,0.33897945,0.0,0.0
+[H]OC([H])(C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])C1([H])[H],0.26697066,0.30025497,0.00547245,0.01238609,0.2778197,0.30093034,0.00346086,0.00633204,0.2778197,0.30093034,0.00346086,0.00633204,0.26692138,0.29684635,0.0032,0.0096
+[H]N1C([H])([H])C12C([H])([H])N1C([H])([H])C([H])([H])C12[H],0.22348691,0.24041509,0.00579908,0.01002644,0.236924,0.25349428,0.00516186,0.01305347,0.236924,0.25349428,0.00516186,0.01305347,0.23425857,0.25153076,0.0049,0.0038
+[H]C1=NC([H])(C([H])([H])C([H])([H])[H])C([H])([H])O1,0.24594269,0.25406292,0.00596821,0.13406326,0.23832308,0.25617396,0.00628048,0.13751289,0.23832308,0.25617396,0.00628048,0.13751289,0.23822015,0.25238334,0.0047,0.1343
+[H]OC1(C([H])([H])[H])C([H])([H])OC1([H])C#N,0.24179156,0.26733498,0.00896928,0.00795106,0.23086604,0.25184551,0.01068532,0.01302826,0.23086604,0.25184551,0.01068532,0.01302826,0.2396791,0.25735553,0.0101,0.0028
+[H]c1nn2nnnc2o1,0.22990408,0.25232067,0.08405741,0.1418162,0.20349673,0.22503451,0.0039919,0.03823901,0.20349673,0.22503451,0.0039919,0.03823901,0.21987489,0.2343578,0.0081,0.0896
+[H]C(=O)n1c([H])c([H])n([H])c1=O,0.18869215,0.1917495,0.00059781,0.19002463,0.1811493,0.18170847,0.12408714,0.00067205,0.1811493,0.18170847,0.12408714,0.00067205,0.18440811,0.18709449,0.0007,0.1571
+[H]OC12C3([H])C([H])([H])C4([H])C([H])(C41[H])C32[H],0.24688545,0.25825905,0.02804851,0.00582481,0.26277309,0.26750413,0.0122632,0.02035115,0.26277309,0.26750413,0.0122632,0.02035115,0.24817922,0.26124728,0.0206,0.0021
+[H]OC1([H])C([H])([H])C2([H])C([H])(C([H])([H])[H])C([H])([H])C12[H],0.25564029,0.2845662,0.0042509,0.00419558,0.26946804,0.28934625,0.00310257,0.00179742,0.26946804,0.28934625,0.00310257,0.00179742,0.2560546,0.28551286,0.0028,0.004
+[H]C#CC([H])([H])C([H])([H])N([H])C(=O)C([H])([H])[H],0.21562294,0.25278435,0.000751,0.0046851,0.21142282,0.24823345,0.00103878,0.00033995,0.21142282,0.24823345,0.00103878,0.00033995,0.21282269,0.24162681,0.0007,0.0001
+[H]C1([H])C2([H])C3([H])C1([H])C1(C([H])([H])C1([H])[H])C23[H],0.27262691,0.28503219,0.01167666,0.00712497,0.28886054,0.29872312,0.00590111,0.00125767,0.28886054,0.29872312,0.00590111,0.00125767,0.27859664,0.28751202,0.01,0.0007
+[H]c1oc(=O)oc1N([H])C([H])([H])[H],0.21894132,0.23559402,0.02659204,0.08511754,0.22691667,0.2353838,0.07482892,0.0877738,0.22691667,0.2353838,0.07482892,0.0877738,0.21347316,0.23217856,0.0234,0.1549
+[H]C#CC1(C([H])([H])[H])OC([H])([H])C1=O,0.16598906,0.2151526,0.00202671,0.00330858,0.15752119,0.20229049,0.00293559,0.00574817,0.15752119,0.20229049,0.00293559,0.00574817,0.15949207,0.22136324,0.002,0.0013
+[H]C#CC([H])([H])C([H])(O[H])C(=O)C([H])([H])[H],0.17649583,0.24535432,0.00036949,0.03756376,0.1729089,0.21050856,0.00062265,0.02664952,0.1729089,0.21050856,0.00062265,0.02664952,0.17368099,0.23543088,0.0004,0.0333
+[H]c1noc([H])c1C#CC([H])([H])[H],0.21886635,0.23429101,0.10751094,0.00140059,0.20387422,0.20554476,0.13435323,7.23e-05,0.20387422,0.20554476,0.13435323,7.23e-05,0.20588075,0.21389945,0.1567,0.0001
+[H]C1=C(C([H])([H])[H])C([H])([H])C2([H])OC12C([H])([H])[H],0.22401563,0.24496673,0.02034681,0.1579634,0.22010178,0.23378486,0.01220831,0.15972272,0.22010178,0.23378486,0.01220831,0.15972272,0.23210139,0.23761379,0.1862,0.0164
+[H]C1=C(C([H])([H])[H])C([H])([H])C([H])([H])C1=O,0.14763983,0.23594209,0.00029281,0.44826462,0.1417987,0.22549825,0.00022173,0.38052414,0.1417987,0.22549825,0.00022173,0.38052414,0.14997032,0.22509697,0.0003,0.4093
+[H]C#CC#CC([H])(O[H])C([H])([H])C([H])([H])[H],0.19912659,0.21004921,2.292e-05,0.0014907,0.17088848,0.1818075,5.897e-05,0.0009392,0.17088848,0.1818075,5.897e-05,0.0009392,0.16958711,0.17978872,0.0,0.0007
+[H]N=C1OC([H])([H])C1([H])C#N,0.25200015,0.27632516,0.01177343,0.10582527,0.24191242,0.27003862,0.0126992,0.00348131,0.24191242,0.27003862,0.0126992,0.00348131,0.24329156,0.27136804,0.0093,0.0014
+[H]C(=O)n1c([H])c([H])c(C([H])([H])[H])c1[H],0.19149256,0.19537421,0.00073561,0.06574349,0.17409979,0.18448378,0.01855357,0.00084677,0.17409979,0.18448378,0.01855357,0.00084677,0.18301532,0.18750976,0.0249,0.0008
+[H]N1C([H])([H])C12C(=O)OC2([H])[H],0.22011718,0.26180997,0.00122856,0.09143695,0.21164311,0.2429533,0.00226552,0.06133569,0.21164311,0.2429533,0.00226552,0.06133569,0.213701,0.25711666,0.0009,0.0753
+[H]N=c1n([H])c([H])nc(=O)n1[H],0.18772207,0.20788309,0.00063315,0.00353623,0.17934564,0.19107962,0.0004449,0.01550822,0.17934564,0.19107962,0.0004449,0.01550822,0.18784418,0.2041719,0.0013,0.0501
+[H]OC1(C([H])([H])[H])C([H])(C([H])([H])[H])C2([H])C([H])([H])C21[H],0.25573564,0.28498901,0.00781658,0.00806708,0.26817961,0.29071638,0.00233604,0.00209167,0.26817961,0.29071638,0.00233604,0.00209167,0.25820076,0.28701223,0.0045,0.0038
+[H]c1c([H])c([H])c(N([H])[H])c(N([H])[H])c1[H],0.17457278,0.20916933,0.0523688,0.07979099,0.18001918,0.20528766,0.05957655,0.08519409,0.18001918,0.20528766,0.05957655,0.08519409,0.17952413,0.20408003,0.0622,0.0562
+[H]N1C2([H])C3([H])OC3([H])C12C([H])([H])[H],0.23117331,0.23666165,0.00859811,0.00538003,0.23483692,0.24334938,0.00833178,0.00936718,0.23483692,0.24334938,0.00833178,0.00936718,0.23237701,0.23789676,0.0074,0.0064
+[H]C([H])([H])C1(C2([H])OC2([H])[H])C([H])([H])C([H])([H])C1([H])[H],0.28788698,0.29355836,0.04384301,0.01129404,0.30633679,0.30689142,0.01540329,0.01291021,0.30633679,0.30689142,0.01540329,0.01291021,0.29731307,0.30841136,0.0114,0.0362
+[H]OC1([H])C2(O[H])C(=O)C([H])([H])C12[H],0.17714574,0.21751593,0.00054515,0.1251169,0.17269416,0.21115558,0.00062072,0.08882739,0.17269416,0.21115558,0.00062072,0.08882739,0.1740595,0.21713339,0.0005,0.103
+[H]OC([H])([H])C([H])(N([H])C([H])([H])C#N)C([H])([H])[H],0.24163374,0.26478758,0.00148567,0.00307514,0.22930504,0.25261435,0.00168539,0.00812015,0.22930504,0.25261435,0.00168539,0.00812015,0.23870157,0.25999413,0.0014,0.0048
+[H]C#CC([H])([H])C([H])([H])N([H])C([H])([H])C#N,0.24225151,0.27134497,0.00173847,1.828e-05,0.23302804,0.24942959,0.00188143,6.116e-05,0.23302804,0.24942959,0.00188143,6.116e-05,0.23831203,0.24263742,0.0008,0.0
+[H]C1([H])OC([H])([H])C([H])(C2([H])C([H])([H])C2([H])[H])O1,0.27998285,0.2933586,0.02666618,0.01129485,0.2908954,0.29609734,0.02317818,0.02737155,0.2908954,0.29609734,0.02317818,0.02737155,0.28667781,0.2983347,0.0281,0.0118
+[H]OC([H])([H])C([H])([H])C(OC([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],0.26545793,0.26975244,0.0070097,0.00041207,0.27764595,0.28050148,0.00148116,0.00103317,0.27764595,0.28050148,0.00148116,0.00103317,0.26413578,0.27975791,0.0044,0.0002
+[H]C(=O)Oc1nn([H])c([H])c1[H],0.21559827,0.23384059,0.00152151,0.08823116,0.20801994,0.23447266,0.00174063,0.12272847,0.20801994,0.23447266,0.00174063,0.12272847,0.20758224,0.23878977,0.0011,0.1337
+[H]N=c1onc([H])c([H])c1F,0.1685956,0.17632279,0.07332969,0.00014796,0.15928017,0.16403232,0.06694384,1.874e-05,0.15928017,0.16403232,0.06694384,1.874e-05,0.16387259,0.17911989,0.0914,0.0001
+[H]C#CC12C([H])([H])OC1([H])C2([H])[H],0.23808926,0.24652181,0.02740629,0.03549268,0.22115304,0.23670679,0.0074894,0.02613137,0.22115304,0.23670679,0.0074894,0.02613137,0.21748618,0.23368896,0.0067,0.0241
+[H]Oc1c([H])nc([H])c([H])c1O[H],0.18891161,0.22610131,0.02616105,0.04450823,0.1952274,0.19820088,0.00303927,0.02825249,0.1952274,0.19820088,0.00303927,0.02825249,0.19642514,0.20275338,0.0312,0.0036
+[H]c1c([H])c(C#N)n([H])c1[H],0.21374445,0.23453225,0.27822753,0.00024631,0.2096779,0.21451618,0.33526431,1.959e-05,0.2096779,0.21451618,0.33526431,1.959e-05,0.205403,0.21712236,0.3496,0.0001
+[H]Oc1nc(C([H])([H])[H])c(C([H])([H])[H])n1[H],0.21655446,0.24194366,0.00056859,0.00179697,0.22676576,0.24081101,0.00201507,0.00240105,0.22676576,0.24081101,0.00201507,0.00240105,0.21211711,0.23326267,0.0008,0.0014
+[H]OC12C([H])([H])C([H])([H])C1([H])C1([H])C([H])([H])C12[H],0.24319048,0.25556362,0.01117058,0.00097512,0.25981572,0.26068546,0.00077034,0.00501165,0.25981572,0.26068546,0.00077034,0.00501165,0.2451327,0.25940981,0.0082,0.0005
+[H]C#CC1=NC([H])([H])C(=N[H])N1[H],0.19510442,0.19634818,0.11789879,0.00690567,0.17850935,0.18192201,0.0052915,0.07387751,0.17850935,0.18192201,0.0052915,0.07387751,0.19140886,0.19305156,0.0972,0.0054
+[H]C([H])([H])C#CC([H])([H])OC(=O)C([H])([H])[H],0.22426362,0.25723524,0.0012493,2.057e-05,0.21702261,0.23127323,0.00161488,1.167e-05,0.21702261,0.23127323,0.00161488,1.167e-05,0.21812562,0.22847791,0.0012,0.0
+[H]OC([H])([H])C(O[H])(C([H])([H])[H])C1([H])N([H])C1([H])[H],0.27325066,0.27518343,0.00367471,0.00151959,0.26377667,0.28488792,0.00328871,0.00365411,0.26377667,0.28488792,0.00328871,0.00365411,0.27140847,0.27204056,0.0019,0.0021
+[H]C1=C([H])C([H])(C([H])([H])[H])C2([H])C([H])([H])C2([H])C1([H])[H],0.26612846,0.27471276,0.19205498,0.00592237,0.25173534,0.27253513,0.14143998,0.00465535,0.25173534,0.27253513,0.14143998,0.00465535,0.25341232,0.26570497,0.2282,0.0049
+[H]OC([H])([H])C([H])(OC([H])([H])C([H])([H])[H])C([H])([H])O[H],0.27129634,0.28540618,0.01958723,0.02402757,0.27741782,0.29754034,0.01620408,0.01799115,0.27741782,0.29754034,0.01620408,0.01799115,0.27380452,0.28657491,0.0092,0.0172
+[H]N=C(N([H])C([H])([H])[H])C(F)(F)F,0.23288125,0.24360916,0.00348278,0.23860878,0.22366209,0.24876294,0.00155597,0.19100006,0.22366209,0.24876294,0.00155597,0.19100006,0.22604878,0.24451899,0.0017,0.2006
+[H]OC([H])([H])C12N([H])C1([H])C([H])=C([H])C2([H])[H],0.22276576,0.26152564,0.0709631,0.00723341,0.2114108,0.25046236,0.0450063,0.01029779,0.2114108,0.25046236,0.0450063,0.01029779,0.22196225,0.2559958,0.08,0.0697
+[H]N([H])c1oc(=O)oc1C([H])([H])[H],0.24356626,0.26442912,0.00046432,0.2390731,0.25090815,0.25919666,0.2576688,0.00179112,0.25090815,0.25919666,0.2576688,0.00179112,0.23912419,0.2531073,0.0002,0.2749
+[H]OC([H])([H])C(C#N)(C([H])([H])[H])C([H])([H])C([H])([H])[H],0.28441569,0.31191212,0.00321582,0.00208894,0.27877537,0.28339136,0.00388813,0.00329429,0.27877537,0.28339136,0.00388813,0.00329429,0.28133446,0.28335935,0.0002,0.0007
+[H]C#CC([H])([H])OC([H])(C([H])([H])[H])C([H])([H])O[H],0.25634427,0.27226105,0.00161053,0.0068154,0.23475432,0.25702029,0.00066455,0.00761818,0.23475432,0.25702029,0.00066455,0.00761818,0.23057262,0.24977046,0.0002,0.0049
+[H]C([H])([H])C1(C([H])([H])[H])OC([H])([H])C([H])([H])C1([H])[H],0.25665435,0.2881507,0.00480607,0.03521065,0.27033529,0.30148783,0.00264838,0.03138421,0.27033529,0.30148783,0.00264838,0.03138421,0.2698944,0.30035959,0.0023,0.0214
+[H]C1=C([H])C([H])(C([H])([H])C([H])([H])[H])C(=O)N1[H],0.19794478,0.1995722,0.05909162,0.0653642,0.19390746,0.19885172,0.00299636,0.10215927,0.19390746,0.19885172,0.00299636,0.10215927,0.19721158,0.19874403,0.0921,0.0167
+[H]C(=O)C1=C([H])C([H])([H])C([H])([H])C1=O,0.12820587,0.14608156,2e-07,0.0005276,0.11907117,0.14053454,2.03e-06,0.0003424,0.11907117,0.14053454,2.03e-06,0.0003424,0.13019184,0.14554203,0.0,0.0006
+[H]OC([H])([H])C([H])([H])C#N,0.27594641,0.31657635,0.00075499,9.006e-05,0.28662261,0.28729033,0.00075865,0.00019923,0.28662261,0.28729033,0.00075865,0.00019923,0.27196706,0.2816946,0.0002,0.0
+[H]OC([H])(C([H])=O)C([H])([H])OC([H])=O,0.16861085,0.21986259,0.000465,0.00163484,0.16403996,0.20015105,0.00061324,0.01916627,0.16403996,0.20015105,0.00061324,0.01916627,0.16410044,0.21187089,0.0002,0.0017
+[H]OC1([H])C(=O)OC([H])([H])C1([H])O[H],0.22113062,0.28339834,0.00040056,0.01744339,0.21505007,0.25456784,0.00074948,0.00460353,0.21505007,0.25456784,0.00074948,0.00460353,0.21603458,0.27695762,0.0005,0.0032
+[H]c1nc([H])n2c1C([H])([H])C2([H])[H],0.23753617,0.25165463,0.07573229,0.0002111,0.24413582,0.2445314,0.00359343,0.09712725,0.24413582,0.2445314,0.00359343,0.09712725,0.23785633,0.24727519,0.1188,0.0013
+[H]OC([H])([H])c1nnn(C([H])([H])[H])n1,0.22585664,0.24034252,0.00777536,0.08318551,0.21621681,0.22322329,0.00887152,0.00258762,0.21621681,0.22322329,0.00887152,0.00258762,0.22292141,0.23944023,0.0088,0.0044
+[H]C(=O)C1(C([H])([H])[H])OC([H])([H])C([H])([H])C1([H])[H],0.1580834,0.23814662,0.00073497,0.01379059,0.15175666,0.2154168,0.00104957,0.01021273,0.15175666,0.2154168,0.00104957,0.01021273,0.15353868,0.23514423,0.0004,0.009
+[H]C(=O)C([H])([H])N(C([H])([H])[H])C([H])([H])[H],0.1611499,0.20679666,0.00010327,0.00091136,0.15408169,0.17306761,0.00011078,0.00093227,0.15408169,0.17306761,0.00011078,0.00093227,0.15564074,0.19415404,0.0001,0.001
+[H]OC([H])(C([H])([H])[H])C12C([H])([H])C([H])(C1([H])[H])C2([H])[H],0.26537758,0.30714675,0.0118827,0.00154812,0.27783278,0.31337296,0.00652263,0.00256651,0.27783278,0.31337296,0.00652263,0.00256651,0.26880662,0.31058692,0.0086,0.0009
+[H]C#CC([H])(C([H])([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H],0.27015229,0.28193277,4.506e-05,0.00176635,0.24933127,0.26037414,0.00010494,0.00134463,0.24933127,0.26037414,0.00010494,0.00134463,0.24221113,0.25178433,0.0001,0.001
+[H]OC12C3([H])C1([H])C1([H])C3([H])C12C([H])([H])[H],0.2302048,0.24654611,0.00083725,0.01064631,0.24461755,0.25978509,0.00265359,0.00324708,0.24461755,0.25978509,0.00265359,0.00324708,0.230297,0.25096114,0.0007,0.0071
+[H]C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])(C([H])([H])[H])C1([H])C([H])([H])[H],0.27419287,0.27939018,0.00775738,0.00195193,0.2811586,0.28601417,0.0068034,0.00088806,0.2811586,0.28601417,0.0068034,0.00088806,0.2752157,0.27892003,0.0087,0.0005
+[H]C(=O)OC1([H])C([H])([H])C2([H])C([H])([H])C12[H],0.2190001,0.28721311,0.00110222,0.22720489,0.21353771,0.2762821,0.00130245,0.00118786,0.21353771,0.2762821,0.00130245,0.00118786,0.2113123,0.28961408,0.0011,0.1702
+[H]C#CC([H])([H])C#CC([H])([H])O[H],0.25061615,0.26926701,0.00045937,0.00082989,0.22845083,0.24456668,0.0001214,0.00140014,0.22845083,0.24456668,0.0001214,0.00140014,0.2262656,0.24154964,0.0001,0.001
+[H]C([H])([H])C12C([H])([H])N3C(=O)C1([H])C32[H],0.19471373,0.23217684,0.00575061,0.028381,0.18906387,0.227617,0.00456177,0.01905197,0.18906387,0.227617,0.00456177,0.01905197,0.19118102,0.23442762,0.0035,0.0254
+[H]N=C([H])OC([H])([H])C1([H])C([H])([H])C1([H])O[H],0.23621348,0.26978148,0.00212862,0.30410731,0.22836463,0.27258657,0.00170486,0.16431086,0.22836463,0.27258657,0.00170486,0.16431086,0.22838236,0.26838767,0.0014,0.05
+[H]C#CC([H])([H])O[H],0.25150791,0.27085732,3.871e-05,0.00062872,0.23191034,0.25602799,0.00051688,0.00711675,0.23191034,0.25602799,0.00051688,0.00711675,0.22653754,0.2480506,0.0,0.0053
+[H]OC1([H])C2([H])N3C([H])([H])C1(O[H])C32[H],0.25413367,0.25728207,0.00366804,0.0090262,0.26421726,0.26970233,0.0013938,0.010707,0.26421726,0.26970233,0.0013938,0.010707,0.2602036,0.26160375,0.0003,0.012
+[H]C([H])([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],0.17038037,0.25355593,4.85e-05,0.02394554,0.1654491,0.2749512,4.791e-05,0.01606517,0.1654491,0.2749512,4.791e-05,0.01606517,0.1662172,0.26615699,0.0,0.0198
+[H]N=C1OC2([H])C([H])(O[H])C12C([H])([H])[H],0.24493812,0.24546627,-0.00268352,0.1002121,0.23705481,0.24480854,0.03971931,0.05309834,0.23705481,0.24480854,0.03971931,0.05309834,0.24006129,0.24972637,0.0252,0.0669
+[H]C([H])([H])OC1([H])OC(C([H])([H])[H])=NC1([H])[H],0.251471,0.27284466,0.00705534,0.15632326,0.24159372,0.2711277,0.00672412,0.1664818,0.24159372,0.2711277,0.00672412,0.1664818,0.24495998,0.26975475,0.0051,0.1725
+[H]C([H])([H])C([H])(N1C(=O)C([H])([H])C1([H])[H])C([H])([H])[H],0.22369309,0.25199445,0.00214347,0.01396456,0.21785737,0.26474614,0.00173867,0.1204733,0.21785737,0.26474614,0.00173867,0.1204733,0.21806315,0.25831836,0.0014,0.006
+[H]C1=NC([H])([H])C([H])(C([H])([H])[H])C(=O)O1,0.20620481,0.21792398,0.00237425,0.00605274,0.19764174,0.20433399,0.00235635,0.00476539,0.19764174,0.20433399,0.00235635,0.00476539,0.20162517,0.21058098,0.0022,0.0042
+[H]ON=C1C([H])([H])N=C([H])OC1([H])[H],0.21768053,0.23331437,0.00924666,0.0057171,0.20518108,0.21595835,0.00991599,0.01776086,0.20518108,0.21595835,0.00991599,0.01776086,0.21437719,0.22450163,0.0063,0.0053
+[H]N=C([H])Oc1nnon1,0.20656618,0.21665986,0.05147427,0.00745432,0.19932555,0.20090897,0.00938804,0.00390997,0.19932555,0.20090897,0.00938804,0.00390997,0.20407268,0.21141152,0.0074,0.0565
+[H]C1=C([H])C2([H])C([H])([H])C3([H])C1([H])OC23[H],0.1967805,0.24156091,0.0151054,0.0793402,0.19787519,0.23632842,0.00862808,0.07404203,0.19787519,0.23632842,0.00862808,0.07404203,0.20779539,0.23096216,0.0091,0.0949
+[H]OC1([H])C([H])([H])C2(C([H])([H])[H])OC12C([H])([H])[H],0.26216417,0.26803215,0.00143392,0.02534102,0.27483994,0.27705128,0.01987899,0.00665907,0.27483994,0.27705128,0.01987899,0.00665907,0.26144205,0.2777808,0.0007,0.0272
+[H]C(=O)C([H])([H])C([H])(C([H])=O)C([H])([H])C([H])([H])[H],0.15998091,0.1608753,0.00013761,0.00037843,0.15420176,0.15564138,0.00011842,0.00046435,0.15420176,0.15564138,0.00011842,0.00046435,0.15488371,0.15580244,0.0001,0.0003
+[H]C([H])([H])C([H])([H])C12C3([H])OC1([H])C2([H])C3([H])[H],0.24346482,0.25668369,0.00192602,0.00870536,0.26436313,0.272089,3.164e-05,0.01161632,0.26436313,0.272089,3.164e-05,0.01161632,0.25520202,0.26969595,0.0011,0.0088
+[H]OC1([H])C2([H])C([H])([H])C1([H])C1([H])C([H])([H])C21[H],0.26083394,0.2834983,0.00972019,0.01895411,0.27087538,0.29273035,0.00352945,0.0143332,0.27087538,0.29273035,0.00352945,0.0143332,0.26274298,0.28373419,0.007,0.0084
+[H]c1noc(N(C([H])([H])[H])C([H])([H])[H])n1,0.2200371,0.23905483,0.30923918,0.01775365,0.22395757,0.24020807,0.27525579,0.00364655,0.22395757,0.24020807,0.27525579,0.00364655,0.2232889,0.24256025,0.271,0.0222
+[H]C#CC([H])([H])c1c([H])nn([H])c1[H],0.23611963,0.26172582,0.04556553,0.00682304,0.24418738,0.24887639,0.06229805,0.00606406,0.24418738,0.24887639,0.06229805,0.00606406,0.240822,0.24259332,0.0718,0.01
+[H]ON=C1C([H])([H])N([H])C1([H])C([H])([H])O[H],0.22048734,0.22986256,0.00774855,0.0309311,0.20762513,0.21748975,0.00907048,0.01407526,0.20762513,0.21748975,0.00907048,0.01407526,0.2193898,0.22846688,0.0044,0.0356
+[H]OC([H])([H])c1nc([H])nnc1[H],0.12002672,0.19569642,0.0053952,0.07197001,0.11301709,0.14620037,0.00518603,0.00013194,0.11301709,0.14620037,0.00518603,0.00013194,0.12305144,0.15999186,0.0052,0.0002
+[H]C([H])([H])C1([N+]([H])([H])[H])C([H])([H])C1([H])C(=O)[O-],0.14004799,0.14524772,0.01478073,0.02922111,0.11839492,0.12928618,0.00021448,0.02991581,0.11839492,0.12928618,0.00021448,0.02991581,0.15028637,0.16212332,0.0035,0.024
+[H]c1nc(C([H])(C([H])([H])[H])C([H])([H])[H])c([H])n1[H],0.23835997,0.23958816,0.08783933,0.00284917,0.24344875,0.24363873,0.03128463,0.08034766,0.24344875,0.24363873,0.03128463,0.08034766,0.23361914,0.2372316,0.0001,0.1331
+[H]N1C(=O)C([H])(C([H])([H])[H])OC([H])([H])C1([H])[H],0.20547401,0.25122315,0.00117456,0.09856968,0.20301018,0.26161912,0.00181667,0.06954356,0.20301018,0.26161912,0.00181667,0.06954356,0.20456879,0.25816034,0.001,0.0752
+[H]N=C(C#CC([H])([H])[H])N([H])C([H])=O,0.18201985,0.21427364,0.003952,0.0010718,0.16878234,0.19679402,0.00352474,0.00038953,0.16878234,0.19679402,0.00352474,0.00038953,0.17654376,0.20081669,0.0036,0.0002
+[H]c1nc(=O)oc([H])c1C([H])([H])[H],0.15334245,0.1626494,0.00268476,0.10263683,0.14795903,0.16623097,0.0022276,0.0894896,0.14795903,0.16623097,0.0022276,0.0894896,0.15398335,0.16572476,0.0023,0.0958
+[H]OC1(C([H])([H])C([H])([H])[H])C2([H])C([H])([H])C([H])([H])C21[H],0.2610093,0.27845121,0.01010839,0.02626567,0.26939974,0.28605813,0.00412933,0.02270373,0.26939974,0.28605813,0.00412933,0.02270373,0.26116276,0.28009601,0.0053,0.0256
+[H]OC([H])([H])C([H])(C([H])([H])[H])C(F)(F)F,0.2716619,0.34754963,0.00106284,0.00184097,0.28373364,0.33677732,0.00037624,0.01276123,0.28373364,0.33677732,0.00037624,0.01276123,0.26824435,0.33610198,0.0004,0.0192
+[H]C(=O)C1([H])N2C([H])([H])C1(C([H])([H])[H])C2([H])[H],0.15235489,0.19115326,0.00037361,0.02256369,0.14764146,0.17320882,0.00035358,0.01585529,0.14764146,0.17320882,0.00035358,0.01585529,0.14857385,0.19336025,0.0002,0.0193
+[H]c1c([N+](=O)[O-])nn([H])c1[H],0.14871178,0.16943208,3.76e-06,0.00035431,0.14405482,0.16202864,3.96e-06,4.458e-05,0.14405482,0.16202864,3.96e-06,4.458e-05,0.14662981,0.16437606,0.0,0.0003
+[H]c1nnoc1OC([H])([H])C([H])([H])[H],0.2017023,0.2213873,0.16975391,0.00200895,0.20893385,0.21615405,0.1494656,0.00824089,0.20893385,0.21615405,0.1494656,0.00824089,0.20355084,0.21680632,0.1514,0.0076
+[H]C([H])([H])C12C([H])([H])C3(C([H])([H])[H])C1([H])C([H])([H])C23[H],0.30341285,0.31602415,0.0,0.03597579,0.3203698,0.32830265,1.3e-07,0.00955353,0.3203698,0.32830265,1.3e-07,0.00955353,0.30782337,0.31641537,0.0,0.0752
+[H]N1C([H])([H])C([H])(C([H])([H])C([H])([H])[H])C1([H])C#N,0.2344173,0.25597422,0.00023826,0.02309478,0.22557149,0.24825321,0.00046777,0.01296362,0.22557149,0.24825321,0.00046777,0.01296362,0.23159792,0.25522039,0.0003,0.0159
+[H]OC1([H])C(=O)OC([H])([H])C([H])=C1[H],0.22343234,0.25331914,0.00349445,0.04177414,0.21580518,0.23100054,0.00670588,0.01769608,0.21580518,0.23100054,0.00670588,0.01769608,0.21820279,0.2490612,0.0033,0.1098
+[H]C1([H])OC2([H])C([H])([H])N3C1([H])C([H])([H])C32[H],0.23605387,0.24512225,0.00152955,0.01297269,0.25674945,0.25797418,0.00174774,0.00814285,0.25674945,0.25797418,0.00174774,0.00814285,0.24777498,0.25810889,0.0021,0.01
+[H]C1([H])OC2([H])C3([H])OC([H])([H])C2([H])C13[H],0.25015487,0.25220446,0.00297394,0.00010294,0.26502032,0.26945083,0.00674899,0.00109135,0.26502032,0.26945083,0.00674899,0.00109135,0.26040572,0.26520151,0.0036,0.0009
+[H]OC1([H])C([H])([H])C1(C#N)OC([H])([H])[H],0.25984694,0.26375149,0.00628596,0.00119674,0.23833254,0.24677558,0.0023521,0.000938,0.23833254,0.24677558,0.0023521,0.000938,0.24249777,0.2601154,0.0012,0.0025
+[H]C([H])([H])C1([H])OC([H])([H])C([H])([H])O1,0.27952839,0.29104849,0.02994069,0.01786113,0.29143251,0.30574751,0.04091639,0.01496985,0.29143251,0.30574751,0.04091639,0.01496985,0.28556798,0.29735349,0.0292,0.0125
+[H]OC12C(=O)OC([H])([H])C1([H])C2([H])[H],0.22143983,0.25334895,0.00106386,0.05245765,0.21500252,0.2329546,0.00176331,0.04376298,0.21500252,0.2329546,0.00176331,0.04376298,0.2164425,0.2464226,0.0011,0.053
+[H]OC1([H])C([H])(O[H])C1([H])OC([H])([H])C([H])([H])[H],0.23438092,0.26943206,0.0046798,0.01424764,0.24455067,0.27440218,0.00486345,0.01543224,0.24455067,0.27440218,0.00486345,0.01543224,0.23740799,0.26985765,0.0043,0.0096
+[H]Oc1c([H])c(O[H])n([H])c1N([H])[H],0.19407216,0.19656345,0.00025163,1.84e-06,0.19964213,0.20565644,0.00015091,0.00037588,0.19964213,0.20565644,0.00015091,0.00037588,0.19016306,0.19130596,0.0004,0.0
+[H]N1C(=O)C2([H])C([H])([H])C1([H])C2([H])C([H])([H])[H],0.20437717,0.24345387,0.00231248,0.08119635,0.20089748,0.25295377,0.0018582,0.05272879,0.20089748,0.25295377,0.0018582,0.05272879,0.20120623,0.25056058,0.0015,0.0558
+[H]C([H])([H])C([H])([H])N1C2([H])C1([H])C1([H])C([H])([H])C21[H],0.22444152,0.24598154,0.00120723,0.03496149,0.23449381,0.2571769,0.00052051,0.00989928,0.23449381,0.2571769,0.00052051,0.00989928,0.23018307,0.25268101,0.001,0.0178
+[H]N1C(=O)OC([H])([H])C1([H])C([H])([H])[H],0.2639875,0.2686708,0.00480286,0.01395616,0.25760588,0.27861482,0.00108906,0.02403209,0.25760588,0.27861482,0.00108906,0.02403209,0.25667199,0.26803855,0.0015,0.013
+[H]C([H])([H])OC1([H])C([H])([H])C2([H])C([H])([H])C1([H])C2([H])[H],0.27107152,0.29654601,0.02771424,0.01061019,0.2846364,0.30693221,0.02732225,0.0093196,0.2846364,0.30693221,0.02732225,0.0093196,0.27946392,0.30378462,0.027,0.0072
+[H]c1c(N([H])[H])c(C([H])([H])[H])c(N([H])[H])n1[H],0.19710442,0.21269188,0.00318182,0.00241282,0.20644519,0.21697139,0.00415837,0.07042872,0.20644519,0.21697139,0.00415837,0.07042872,0.19440761,0.20862225,0.0027,0.0021
+[H]C1=C(C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C1([H])[H],0.2620753,0.26773505,0.06843668,0.26485176,0.25362665,0.2649599,0.31032854,0.0138146,0.25362665,0.2649599,0.31032854,0.0138146,0.24904283,0.25577898,0.2918,0.0206
+[H]C(=O)C1([H])C([H])([H])C1([H])OC([H])([H])[H],0.16419008,0.24280727,0.00045753,0.16372595,0.15799929,0.22527186,0.00049245,0.10914081,0.15799929,0.22527186,0.00049245,0.10914081,0.15945532,0.2383745,0.0003,0.1492
+[H]OC([H])([H])C1=C(C([H])([H])[H])C([H])([H])OC1([H])[H],0.24451387,0.25178471,0.15530581,0.02666555,0.22821271,0.24796527,0.16445767,0.01657112,0.22821271,0.24796527,0.16445767,0.01657112,0.24102413,0.24363333,0.2031,0.1355
+[H]N1C([H])([H])C1([H])C1([H])OC1([H])C([H])([H])[H],0.27901874,0.29153483,0.00633604,0.03482355,0.29156945,0.29672875,0.01155547,0.02821987,0.29156945,0.29672875,0.01155547,0.02821987,0.27842024,0.29130088,0.0062,0.0317
+[H]OC1(C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C1([H])[H],0.26154469,0.2986161,0.01828619,0.0218857,0.27401559,0.30290446,0.01097293,0.01069281,0.27401559,0.30290446,0.01097293,0.01069281,0.26313252,0.30205006,0.0129,0.0215
+[H]C([H])([H])C([H])([H])C#CC(=O)C#N,0.14554286,0.18946734,1.676e-05,0.00056321,0.13522757,0.15947243,0.0,0.00022658,0.13522757,0.15947243,0.0,0.00022658,0.14035302,0.16395712,0.0,0.0003
+[H]C([H])([H])OC1(C([H])([H])[H])C([H])([H])OC1([H])C([H])([H])[H],0.26609586,0.26966395,0.00731552,0.00182363,0.27322822,0.28188961,0.00758983,0.00232643,0.27322822,0.28188961,0.00758983,0.00232643,0.27401399,0.27827692,0.0031,0.0025
+[H]C([H])([H])C1=C2C([H])([H])C([H])([H])C2([H])C([H])([H])C1([H])[H],0.24195738,0.24632555,0.12907076,0.17937155,0.23151169,0.2557344,0.30006342,0.02179629,0.23151169,0.2557344,0.30006342,0.02179629,0.23065347,0.240969,0.267,0.0575
+[H]C([H])([H])N1C([H])(C([H])([H])[H])C1([H])C([H])([H])[H],0.23508727,0.26020637,0.01535725,0.00419235,0.24235495,0.26890639,0.0115388,0.00790811,0.24235495,0.26890639,0.0115388,0.00790811,0.24146879,0.26481564,0.0111,0.0042
+[H]C1=NC([H])([H])C([H])([H])C(=O)C([H])([H])O1,0.15842089,0.21022178,0.00017343,0.0011975,0.15272266,0.19972816,0.00019573,0.0011996,0.15272266,0.19972816,0.00019573,0.0011996,0.1554276,0.20246673,0.0002,0.0011
+[H]OC1([H])C([H])([H])C([H])([H])C1([H])C1([H])C([H])([H])C1([H])[H],0.26091064,0.29174783,0.00402937,0.00759757,0.27314172,0.29325336,0.00658457,0.00622989,0.27314172,0.29325336,0.00658457,0.00622989,0.26060784,0.28900772,0.0028,0.0058
+[H]C([H])([H])C1=C(C([H])([H])[H])C([H])([H])C([H])([H])C1=O,0.14958489,0.22685271,0.00032701,0.39041854,0.14516026,0.21520612,0.00027143,0.33089996,0.14516026,0.21520612,0.00027143,0.33089996,0.15179309,0.21568914,0.0004,0.3599
+[H]N1C(=O)N2C([H])([H])C2(C([H])([H])[H])C1([H])[H],0.23340758,0.26187521,0.00134691,0.03549212,0.22827983,0.25389423,0.00118632,0.03180589,0.22827983,0.25389423,0.00118632,0.03180589,0.22898505,0.25819709,0.001,0.0297
+[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])OC([H])(C([H])([H])[H])C([H])([H])[H],0.26838604,0.29675665,0.018813,0.00870583,0.28137466,0.29895755,0.01787634,0.00212735,0.28137466,0.29895755,0.01787634,0.00212735,0.27732878,0.30324073,0.0163,0.0053
+[H]C#CC#CC#CC([H])([H])[H],0.1679066,0.17454231,0.0,8.342e-05,0.1379167,0.14421105,0.0,0.00010945,0.1379167,0.14421105,0.0,0.00010945,0.13858171,0.14421905,0.0,0.0001
+[H]C1([H])OC(=O)C12C([H])([H])C2([H])[H],0.22632395,0.28282891,0.00046301,0.06968626,0.21849397,0.28665941,0.0010997,0.07990616,0.21849397,0.28665941,0.0010997,0.07990616,0.21960294,0.28890115,0.0005,0.0995
+[H]OC1(C#N)C([H])([H])C2([H])N([H])C12[H],0.25480936,0.27220158,0.00463231,0.00313175,0.24762962,0.26042715,0.00197408,0.00209356,0.24762962,0.26042715,0.00197408,0.00209356,0.25325798,0.26151187,0.003,0.0025
+[H]OC12C([H])([H])C([H])([H])C(O[H])(C1([H])[H])C2([H])[H],0.26031393,0.26054854,0.00926168,0.00749687,0.27623278,0.27703022,0.00729171,0.00184838,0.27623278,0.27703022,0.00729171,0.00184838,0.261567,0.26159272,0.0063,0.0046
+[H]c1noc(N([H])[H])c1OC([H])([H])[H],0.20744258,0.2196059,0.16881061,0.00225187,0.21052607,0.22947985,0.16494565,0.00121913,0.21052607,0.22947985,0.16494565,0.00121913,0.20634011,0.21593904,0.158,0.0054
+[H]C1=C([H])C2([H])C([H])([H])C2([H])C(=O)N1[H],0.18997089,0.20914354,0.06869694,0.09033861,0.18652121,0.20544698,0.04105608,0.07560306,0.18652121,0.20544698,0.04105608,0.07560306,0.18991684,0.20717065,0.0625,0.0682
+[H]OC([H])(C([H])=O)C([H])(O[H])C([H])=O,0.17174055,0.17447586,0.0012569,7.203e-05,0.16604459,0.17028498,0.00250019,5.268e-05,0.16604459,0.17028498,0.00250019,5.268e-05,0.16687134,0.16953199,0.0007,0.0001
+[H]c1onc(N([H])[H])c1OC([H])([H])[H],0.21511691,0.23242449,0.12968894,0.00020993,0.21885022,0.24114625,0.12122042,0.03454436,0.21885022,0.24114625,0.12122042,0.03454436,0.21917298,0.2327739,0.1384,0.0013
+[H]OC1(C([H])([H])[H])C2([H])OC([H])([H])C21O[H],0.22512741,0.24280135,0.00177856,0.00623158,0.23450867,0.25562228,0.00021377,0.00979267,0.23450867,0.25562228,0.00021377,0.00979267,0.22968696,0.247786,0.0009,0.0051
+[H]C1([H])N2C3([H])C(=O)OC3([H])C21[H],0.2068751,0.22328021,0.00741114,0.03581862,0.20005412,0.21244162,0.00833435,0.01934269,0.20005412,0.21244162,0.00833435,0.01934269,0.20251451,0.22488015,0.0036,0.0248
+[H]OC([H])([H])C1([H])OC1(C([H])([H])[H])C([H])([H])O[H],0.27753281,0.28049304,0.00014259,0.00244634,0.28962294,0.29158624,0.0004532,0.00118358,0.28962294,0.29158624,0.0004532,0.00118358,0.27793882,0.27998209,0.002,0.0013
+[H]C([H])([H])C([H])([H])C1([H])OC12C([H])([H])OC2([H])[H],0.25834102,0.28635962,5.94e-05,0.04528726,0.27312629,0.29790327,0.00020017,0.00485934,0.27312629,0.29790327,0.00020017,0.00485934,0.26354779,0.29363446,0.0001,0.049
+[H]c1c([H])c([H])c(N([H])[H])c(F)c1[H],0.17853406,0.21633039,0.03914531,0.18494614,0.18377045,0.21373063,0.04290575,0.13383941,0.18377045,0.21373063,0.04290575,0.13383941,0.1838826,0.21128657,0.045,0.1051
+[H]C#CC([H])([H])C([H])([H])N([H])C([H])=O,0.21432022,0.25866686,0.00118431,0.07764039,0.21010829,0.24809393,0.00151936,0.0002194,0.21010829,0.24809393,0.00151936,0.0002194,0.20905956,0.24159741,0.0013,0.0001
+[H]C1([H])C([H])([H])C23C([H])([H])C([H])(C([H])([H])C12[H])C3([H])[H],0.28419674,0.29549974,0.00383845,0.03660006,0.30068395,0.31628571,0.00566738,0.00614192,0.30068395,0.31628571,0.00566738,0.00614192,0.28949281,0.30456371,0.0059,0.0265
+[H]C([H])([H])C(=O)C([H])([H])N1C([H])([H])C([H])([H])C1([H])[H],0.16539745,0.21440534,6.547e-05,0.00171755,0.15975964,0.18844032,0.00010814,0.00189746,0.15975964,0.18844032,0.00010814,0.00189746,0.16187343,0.20776231,0.0,0.0022
+[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C12OC([H])([H])C2([H])[H],0.24228047,0.25183216,0.00309616,0.00269876,0.25745683,0.2645848,0.0014446,0.00641046,0.25745683,0.2645848,0.0014446,0.00641046,0.25138744,0.26209251,0.0022,0.0039
+[H]C#CC([H])([H])C(O[H])(C([H])([H])[H])C([H])([H])O[H],0.2694878,0.2818942,0.00062399,0.00628866,0.24785384,0.2598549,0.00072827,0.00673571,0.24785384,0.2598549,0.00072827,0.00673571,0.24102413,0.25236497,0.0003,0.0023
+[H]C(=O)C([H])([H])c1nc([H])nn1[H],0.16275306,0.23729218,0.00148213,0.00755954,0.1562646,0.21915883,0.00248611,0.00895878,0.1562646,0.21915883,0.00248611,0.00895878,0.15708867,0.23772404,0.0012,0.01
+[H]N=C(N([H])C(=O)N([H])[H])C([H])([H])[H],0.21796782,0.24659931,0.00581024,0.00537362,0.20662885,0.24223417,0.00448336,0.00282572,0.20662885,0.24223417,0.00448336,0.00282572,0.21167611,0.24257862,0.0047,0.0024
+[H]C([H])([H])C12C([H])([H])C3([H])C(=O)C1([H])C32[H],0.18504382,0.25553601,0.000277,0.05410709,0.17950116,0.24954176,0.00030536,0.02827361,0.17950116,0.24954176,0.00030536,0.02827361,0.18026647,0.25552173,0.0002,0.0486
+[H]OC([H])([H])C([H])([H])C([H])([H])C1([H])OC1([H])C([H])([H])[H],0.26651423,0.28971906,0.00042305,0.05302356,0.27862457,0.30568159,0.00134323,0.01403092,0.27862457,0.30568159,0.00134323,0.01403092,0.26322807,0.30551552,0.0001,0.041
+[H]c1onc(C([H])([H])C([H])([H])[H])c1N([H])[H],0.20609868,0.21733331,0.09089822,0.00786571,0.20339574,0.22397303,0.08371961,0.0141787,0.20339574,0.22397303,0.08371961,0.0141787,0.20549855,0.21196643,0.0976,0.0066
+[H]C1([H])C([H])([H])C2([H])C([H])(C#N)C12[H],0.28677163,0.29460046,0.00042394,0.00274958,0.26421916,0.27866487,0.00011483,0.01504623,0.26421916,0.27866487,0.00011483,0.01504623,0.2616552,0.27749416,0.0001,0.0221
+[H]C#Cc1noc(C([H])([H])[H])n1,0.22327104,0.23957345,0.00410885,0.00010214,0.2050607,0.21127409,0.00099952,0.00218717,0.2050607,0.21127409,0.00099952,0.00218717,0.20839072,0.21687982,0.0004,0.1255
+[H]OC([H])([H])c1c([H])nn([H])c1C([H])([H])[H],0.23412533,0.24707885,0.05444019,0.04786411,0.23931015,0.24609438,0.11489562,0.00527382,0.23931015,0.24609438,0.11489562,0.00527382,0.23370733,0.24483136,0.1109,0.0041
+[H]Oc1c(C([H])([H])[H])nn([H])c1N([H])[H],0.2082973,0.22267781,0.00143746,0.11932108,0.21601707,0.22559709,0.00924084,0.14665778,0.21601707,0.22559709,0.00924084,0.14665778,0.20280115,0.22012846,0.0013,0.0805
+[H]C([H])([H])C1([H])C([H])([H])C2([H])OC21C#N,0.25119167,0.26127257,0.07272686,0.0032071,0.24008159,0.2473786,0.02903181,0.03691874,0.24008159,0.2473786,0.02903181,0.03691874,0.24401552,0.25258914,0.0245,0.0538
+[H]ON=C1C([H])([H])N2C([H])([H])C1([H])C2([H])[H],0.21432311,0.26002281,0.00445951,0.00229002,0.2046656,0.24877429,0.00369963,0.00014931,0.2046656,0.24877429,0.00369963,0.00014931,0.21748251,0.25588923,0.0041,0.0017
+[H]c1c(C([H])([H])[H])noc1C([H])([H])[H],0.2417991,0.2515484,0.1230643,0.00656435,0.24226195,0.24241894,0.00768735,0.18732035,0.24226195,0.24241894,0.00768735,0.18732035,0.23665096,0.24876353,0.1888,0.0053
+[H]N1C([H])(C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])C#N,0.25234034,0.29387609,0.00876405,0.00713682,0.2470517,0.26847069,0.00373213,0.00262079,0.2470517,0.26847069,0.00373213,0.00262079,0.25406646,0.28027608,0.0061,0.0001
+[H]C(=O)C([H])([H])C1([H])N(C([H])([H])[H])C1([H])[H],0.16177797,0.22978706,0.00013591,0.00028763,0.15612059,0.18649442,0.00013982,6.135e-05,0.15612059,0.18649442,0.00013982,6.135e-05,0.15656315,0.21811092,0.0001,0.0001
+[H]OC1([H])C2([H])OC1([H])C2(O[H])C([H])([H])[H],0.23940682,0.26580188,0.0080022,0.00122429,0.25486905,0.26946501,0.00141618,0.00012399,0.25486905,0.26946501,0.00141618,0.00012399,0.25142051,0.26772619,0.0041,0.0002
+[H]C#CC(=O)C1([H])N([H])C1([H])C([H])([H])[H],0.14671353,0.20227254,0.00158656,0.0578064,0.13828602,0.17225788,0.00273803,0.03111263,0.13828602,0.17225788,0.00273803,0.03111263,0.14386993,0.1863301,0.0016,0.0103
+[H]OC([H])(C([H])([H])[H])C([H])(OC([H])=O)C([H])([H])[H],0.21811587,0.28468938,0.00094862,0.18586412,0.2125244,0.26079922,0.00118803,0.01470342,0.2125244,0.26079922,0.00118803,0.01470342,0.21045604,0.28566353,0.001,0.1193
+[H]Oc1nc([H])nc([H])c1C([H])([H])[H],0.19770324,0.23712077,0.05169178,0.11698177,0.178989,0.19299115,0.00125966,0.00314908,0.178989,0.19299115,0.00125966,0.00314908,0.18831089,0.20101513,0.0017,0.0031
+[H]C([H])([H])OC1([H])C([H])([H])C([H])([H])C2([H])OC12[H],0.2708334,0.28586251,0.01629358,0.02453443,0.28026411,0.29750406,0.02094514,0.00238354,0.28026411,0.29750406,0.02094514,0.00238354,0.27807112,0.29768424,0.023,0.0005
+[H]N1C([H])([H])C1([H])C([H])([H])OC([H])([H])C([H])([H])C([H])([H])[H],0.26459751,0.27018772,0.01070321,0.04417707,0.26962154,0.28386359,0.00929724,0.05406219,0.26962154,0.28386359,0.00929724,0.05406219,0.26304432,0.27644313,0.0098,0.0448
+[H]C([H])([H])C([H])(C#CC1([H])OC1([H])[H])C([H])([H])[H],0.24972352,0.26470534,0.01975714,0.00474047,0.2260149,0.24052803,0.010237,0.00187916,0.2260149,0.24052803,0.010237,0.00187916,0.22381809,0.23799231,0.0095,0.0028
+[H]C#CC12OC(C([H])([H])[H])(C1([H])[H])C2([H])[H],0.22763745,0.25173736,4.377e-05,0.00045137,0.21249417,0.23188608,0.00032954,0.0002948,0.21249417,0.23188608,0.00032954,0.0002948,0.21931262,0.23924178,0.0004,0.0012
+[H]c1onc(N([H])[H])c1C([H])([H])C([H])([H])[H],0.22266524,0.23494406,0.06862071,0.01056461,0.22177139,0.23974667,0.05503216,0.01464921,0.22177139,0.23974667,0.05503216,0.01464921,0.22834928,0.23351991,0.0864,0.0056
+[H]OC1([H])C([H])([H])C2(OC2([H])[H])C1([H])C([H])([H])[H],0.26453328,0.27683325,0.00240436,0.00274757,0.27697432,0.27824508,0.00156497,0.00109045,0.27697432,0.27824508,0.00156497,0.00109045,0.26438567,0.28447653,0.0014,0.0017
+[H]C1=C([H])C([H])=C([H])C([H])([H])C([H])([H])C1=O,0.12980787,0.17671237,0.0003451,0.2134219,0.12186564,0.1627784,0.0001586,0.17452349,0.12186564,0.1627784,0.0001586,0.17452349,0.13399539,0.16486115,0.0002,0.1916
+[H]C1([H])OC1([H])C(=O)N1C([H])([H])C1([H])[H],0.18669498,0.23631406,0.00553673,0.1033267,0.18284127,0.22753569,0.00328,0.01137608,0.18284127,0.22753569,0.00328,0.01137608,0.18508063,0.2398702,0.0029,0.0657
+[H]C(=O)C([H])([H])C1([H])OC([H])([H])C([H])([H])O1,0.16334378,0.27061014,9.57e-05,0.01838955,0.15807874,0.22436014,9.234e-05,0.01380522,0.15807874,0.22436014,9.234e-05,0.01380522,0.1581397,0.25351155,0.0001,0.0175
+[H]OC1(C([H])([H])[H])C([H])([H])N2C([H])([H])C21[H],0.24446954,0.26511408,0.03026227,0.00031186,0.25640915,0.27665729,0.01103628,0.00189901,0.25640915,0.27665729,0.01103628,0.00189901,0.25101994,0.27003037,0.0184,0.0046
+[H]C(=O)C([H])([H])N1C2([H])C([H])([H])C([H])([H])C12[H],0.16039575,0.2328079,3.98e-05,0.00201783,0.15569858,0.1994749,2.729e-05,0.00209818,0.15569858,0.1994749,2.729e-05,0.00209818,0.15553417,0.21855926,0.0,0.002
+[H]C(=O)c1nn([H])c([H])c1[H],0.14750979,0.21448942,0.00022332,0.0485122,0.13927475,0.20602398,0.00012421,0.0193027,0.13927475,0.20602398,0.00012421,0.0193027,0.14253226,0.21218693,0.0002,0.023
+[H]C1=C([H])C2(OC([H])([H])C2([H])[H])C([H])([H])C1([H])[H],0.22983032,0.26263759,0.01601831,0.00094765,0.2186721,0.25597872,0.01130948,0.27950543,0.2186721,0.25597872,0.01130948,0.27950543,0.2368641,0.25551438,0.0321,0.2914
+[H]OC([H])([H])C12OC([H])=NC1([H])C2([H])[H],0.2342835,0.2462176,0.01856995,0.04329602,0.22694916,0.23934564,0.01138523,0.04344728,0.22694916,0.23934564,0.01138523,0.04344728,0.22991848,0.24205678,0.0097,0.0551
+[H]C1=C([H])C2([H])C([H])([H])C([H])(OC1([H])[H])C2([H])[H],0.22603536,0.25281806,0.01662407,0.15657005,0.21860236,0.24466142,0.01866843,0.14129195,0.21860236,0.24466142,0.01866843,0.14129195,0.23351256,0.24432789,0.0776,0.1104
+[H]C1([H])OC([H])([H])C([H])([H])C([H])(C([H])([H])C([H])([H])[H])O1,0.28580285,0.29956036,0.0011758,0.08959616,0.30036481,0.31020275,0.00151151,0.06102829,0.30036481,0.31020275,0.00151151,0.06102829,0.29713667,0.30701121,0.0012,0.068
+[H]OC([H])([H])C1(C(=O)C([H])([H])[H])OC1([H])[H],0.16485954,0.25168374,0.00032169,0.01155001,0.15961567,0.22238674,0.00030149,0.00611873,0.15961567,0.22238674,0.00030149,0.00611873,0.16192488,0.25020043,0.0002,0.0092
+[H]C([H])([H])OC12C([H])([H])C3([H])C([H])([H])C1([H])C32[H],0.27133256,0.27457545,0.00149977,0.00035592,0.28572917,0.29210225,0.00340075,0.00227414,0.28572917,0.29210225,0.00340075,0.00227414,0.27715606,0.2829992,0.0022,0.0001
+[H]OC([H])([H])c1c([H])c([H])nn1[H],0.23995507,0.25198109,0.04214011,0.09699787,0.24418854,0.25073263,0.13138023,0.01416673,0.24418854,0.25073263,0.13138023,0.01416673,0.23956518,0.24856141,0.1381,0.0157
+[H]C1=C([H])C([H])(C([H])([H])[H])OC1([H])C([H])([H])[H],0.22675394,0.26782731,0.0728971,0.00231311,0.21801771,0.27735497,0.07800294,0.00133377,0.21801771,0.27735497,0.07800294,0.00133377,0.23105036,0.2707727,0.1269,0.0021
+[H]OC1([H])C2([H])N3C([H])(C([H])([H])[H])C2([H])C31[H],0.25361753,0.25781928,0.00375549,0.00807906,0.2758284,0.27871888,0.0064483,0.00948282,0.2758284,0.27871888,0.0064483,0.00948282,0.26405125,0.27207363,0.0104,0.0071
+[H]c1nnon1,0.21389699,0.22836048,0.00522265,0.00102968,0.19893282,0.21708714,0.00583947,0.00232854,0.19893282,0.21708714,0.00583947,0.00232854,0.20321274,0.22200267,0.0056,0.0019
+[H]c1c([H])n(C([H])([H])[H])nnc1=O,0.16524834,0.20046938,0.06025856,0.31854428,0.11910678,0.14378602,0.0027151,5.214e-05,0.11910678,0.14378602,0.0027151,5.214e-05,0.12627436,0.15758111,0.0032,0.0004
+[H]OC1([H])C2([H])C([H])([H])C3([H])C1([H])C23[H],0.25905677,0.2855463,0.00623539,0.02469207,0.27493105,0.29602864,0.00674727,0.01216652,0.27493105,0.29602864,0.00674727,0.01216652,0.25985815,0.28869168,0.0041,0.0208
+[H]C(=O)C([H])(C([H])([H])[H])C([H])([H])N1C([H])([H])C1([H])[H],0.1596274,0.24863747,0.00019622,0.00112184,0.15382719,0.20207422,0.00020793,0.00044753,0.15382719,0.20207422,0.00020793,0.00044753,0.15469996,0.23974892,0.0001,0.0012
+[H]Oc1nc(C([H])([H])[H])nn1C([H])([H])[H],0.25075769,0.26599711,0.00118232,0.12372479,0.25136631,0.25946912,0.00285932,0.00039769,0.25136631,0.25946912,0.00285932,0.00039769,0.24889583,0.25774507,0.0011,0.1655
+[H]C1([H])C([H])([H])C2([H])C([H])([H])C3([H])C([H])(C1([H])[H])C23[H],0.27017933,0.28742628,0.00852258,0.00052096,0.27886357,0.29383634,0.00378848,0.00214379,0.27886357,0.29383634,0.00378848,0.00214379,0.27180536,0.28639484,0.0044,0.0003
+[H]Oc1nc([H])c(N([H])[H])n1C([H])([H])[H],0.21624828,0.23688637,0.00434855,0.00446821,0.2255509,0.23501576,0.00199062,0.17153799,0.2255509,0.23501576,0.00199062,0.17153799,0.21027596,0.22957671,0.0034,0.0107
+[H]C([H])([H])C1(C([H])([H])C#N)C([H])([H])OC1([H])[H],0.2574598,0.26949297,0.00351006,0.01769574,0.25804719,0.26913037,0.00308923,0.00450562,0.25804719,0.26913037,0.00308923,0.00450562,0.26386016,0.27703479,0.0011,0.0138
+[H]Oc1nc(C#N)oc1[H],0.18045012,0.23329587,0.21983028,0.00237413,0.17807421,0.21784095,0.2191064,0.00032248,0.17807421,0.21784095,0.2191064,0.00032248,0.18033629,0.22568863,0.2445,0.0019
+[H]N1C(=O)N(C([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H],0.24458975,0.25489805,0.00687376,0.01286196,0.25076038,0.25690229,0.00347855,0.01130276,0.25076038,0.25690229,0.00347855,0.01130276,0.24988071,0.25079577,0.0058,0.0038
+[H]Oc1nc([H])c([H])c([H])c1O[H],0.1788391,0.22528692,0.09664989,0.1057514,0.18704143,0.20781751,0.10005815,0.00326159,0.18704143,0.20781751,0.10005815,0.00326159,0.18479031,0.21443231,0.1092,0.0036
+[H]C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H],0.32825651,0.34043785,0.0,0.0,0.33256215,0.33895108,0.0,0.0,0.33256215,0.33895108,0.0,0.0,0.32536015,0.33222125,0.0,0.0
+[H]N=C(N([H])C([H])=O)C1([H])OC1([H])[H],0.1997863,0.2228148,0.00051261,0.00342345,0.19203211,0.21037283,0.00036996,0.00212357,0.19203211,0.21037283,0.00036996,0.00212357,0.19519404,0.21697169,0.0007,0.0024
+[H]OC1([H])C(C([H])=O)=C([H])N([H])C1([H])[H],0.154,0.17620508,0.00105925,0.45083649,0.14719817,0.18254692,0.00045025,0.37032859,0.14719817,0.18254692,0.00045025,0.37032859,0.15479551,0.18026647,0.0007,0.3839
+[H]OC([H])([H])C1([H])OC(=O)C([H])([H])C1([H])[H],0.21912575,0.28147125,0.00033193,0.07189218,0.21308399,0.25958287,0.00062589,0.01933853,0.21308399,0.25958287,0.00062589,0.01933853,0.21341068,0.28258026,0.0003,0.0342
+[H]C(=O)C1([H])C([H])=C([H])C([H])(C([H])([H])[H])C1([H])[H],0.16039285,0.24593429,0.00062414,0.13585351,0.15385414,0.21091164,0.00118829,0.04190695,0.15385414,0.21091164,0.00118829,0.04190695,0.15548272,0.22766575,0.0007,0.1005
+[H]C1([H])c2nonc2C([H])([H])C1([H])[H],0.22496878,0.27032759,5.95e-06,0.04950276,0.21583108,0.23229394,1.4e-07,0.0779545,0.21583108,0.23229394,1.4e-07,0.0779545,0.22104719,0.23213446,0.0,0.127
+[H]C1([H])OC1([H])C([H])([H])C1([H])C([H])([H])C1([H])[H],0.29263069,0.29861649,0.03959627,0.00956294,0.30605575,0.31021081,0.00883689,0.01285159,0.30605575,0.31021081,0.00883689,0.01285159,0.29948863,0.30428074,0.0121,0.0055
+[H]N1C([H])([H])C1([H])C([H])(OC([H])([H])[H])C([H])([H])C([H])([H])[H],0.27517557,0.27565301,0.01199059,0.00673335,0.27495272,0.28757847,0.0065422,0.00429887,0.27495272,0.28757847,0.0065422,0.00429887,0.27342601,0.28306903,0.0108,0.0076
+[H]OC([H])([H])c1c([H])nc([H])n1[H],0.23507116,0.24091561,0.02733975,0.14782527,0.23400893,0.23944699,0.17821528,0.03083924,0.23400893,0.23944699,0.17821528,0.03083924,0.22799649,0.23197644,0.074,0.1421
+[H]c1noc2c1OC([H])([H])C2([H])[H],0.19257706,0.2326398,0.09980186,0.00099911,0.19369841,0.23505467,0.10515361,0.00770294,0.19369841,0.23505467,0.10515361,0.00770294,0.19321693,0.23429532,0.1107,0.0023
+[H]C([H])([H])C1([H])C2([H])C([H])([H])C3([H])C1([H])C([H])([H])C23[H],0.30209493,0.30393004,0.01369092,0.01634916,0.3142771,0.32616879,0.01373243,0.02288327,0.3142771,0.32616879,0.01373243,0.02288327,0.30541262,0.31027088,0.0089,0.0127
+[H]C(=O)C1(C([H])([H])[H])C([H])([H])C1([H])C#N,0.16658394,0.26825193,0.00023376,0.17626832,0.16079713,0.24368255,0.00030864,0.11988531,0.16079713,0.24368255,0.00030864,0.11988531,0.16135526,0.25519467,0.0002,0.1731
+[H]C1([H])C(=O)N2C([H])([H])C([H])([H])C([H])([H])C21[H],0.20393258,0.23980546,0.00867663,0.1166905,0.20075481,0.25034919,0.00384053,0.08694899,0.20075481,0.25034919,0.00384053,0.08694899,0.2002287,0.24830784,0.0039,0.0897
+[H]Oc1nc([H])oc1C([H])([H])C([H])([H])[H],0.20567919,0.24084202,0.14983227,0.00129011,0.20508134,0.24916584,0.16456579,0.00566277,0.20508134,0.24916584,0.16456579,0.00566277,0.2042895,0.23525081,0.1741,0.0009
+[H]C(=O)C1([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],0.16422172,0.26320697,8.664e-05,0.24325963,0.15851183,0.24838954,9.861e-05,0.10897288,0.15851183,0.24838954,9.861e-05,0.10897288,0.15973094,0.25579368,0.0001,0.2144
+[H]OC([H])([H])C([H])(C#N)OC([H])([H])[H],0.2811329,0.29020247,0.00204517,0.0128792,0.26669808,0.26944006,0.017017,0.00086492,0.26669808,0.26944006,0.017017,0.00086492,0.27072861,0.2794235,0.0025,0.0006
+[H]C([H])([H])C#CC(=O)C([H])([H])C#N,0.15775005,0.21077648,7.775e-05,0.00012926,0.14935741,0.18034197,5.75e-05,5.146e-05,0.14935741,0.18034197,5.75e-05,5.146e-05,0.15364158,0.18272867,0.0001,0.0001
+[H]C([H])([H])N1C([H])([H])C([H])([H])C(=O)C([H])([H])C1([H])[H],0.16264954,0.20874347,5.746e-05,0.00489121,0.15732189,0.18372486,7.77e-06,0.00251318,0.15732189,0.18372486,7.77e-06,0.00251318,0.15950677,0.20847892,0.0,0.0027
+[H]C([H])([H])C#CC#CC1([H])C([H])([H])C1([H])[H],0.19328609,0.20491993,0.00027593,0.01382254,0.1653372,0.17645695,0.00024218,0.00914722,0.1653372,0.17645695,0.00024218,0.00914722,0.16576151,0.17620199,0.0002,0.0075
+[H]N([H])C1([H])C([H])([H])C1(C#N)OC([H])([H])[H],0.24789171,0.26515324,0.01262831,0.00260057,0.2280821,0.24136449,0.0013393,0.00361651,0.2280821,0.24136449,0.0013393,0.00361651,0.24333933,0.25046503,0.0068,0.0021
+[H]c1nn(C([H])(C([H])([H])[H])C([H])([H])[H])nc1[H],0.23448825,0.24446284,0.15068196,2.12e-06,0.23497819,0.24364051,2.43e-06,0.18497742,0.23497819,0.24364051,2.43e-06,0.18497742,0.23809888,0.23825323,0.0001,0.1974
+[H]c1nn([H])c(C([H])([H])[H])c1[H],0.24067752,0.26375044,0.05645804,0.14916063,0.25053335,0.2531677,0.10939511,0.00747844,0.25053335,0.2531677,0.10939511,0.00747844,0.24468436,0.25423183,0.1545,0.0572
+[H]C1=C([H])C2([H])OC([H])(C([H])=C1[H])C2([H])[H],0.15995001,0.16898112,0.00480562,0.08769554,0.15844078,0.16003105,0.00226509,0.08499514,0.15844078,0.16003105,0.00226509,0.08499514,0.15865419,0.17299745,0.087,0.0027
+[H]N([H])C(=O)C([H])([H])C([H])([H])C#N,0.21838468,0.27707695,0.00030511,0.01073994,0.21517738,0.2784909,0.00080183,0.04716044,0.21517738,0.2784909,0.00080183,0.04716044,0.21437351,0.27396622,0.0003,0.0088
+[H]OC([H])([H])C1(C([H])(C([H])([H])[H])C([H])([H])[H])N([H])C1([H])[H],0.25850652,0.2881034,0.01422836,0.01326571,0.26093441,0.28921397,0.00441719,0.02508679,0.26093441,0.28921397,0.00441719,0.02508679,0.25907539,0.28936419,0.0119,0.0136
+[H]C#CC(=NC([H])([H])[H])OC([H])([H])C([H])([H])[H],0.20366399,0.23527211,0.00156504,0.17963436,0.18690143,0.21702898,0.00102923,0.13694189,0.18690143,0.21702898,0.00102923,0.13694189,0.19488535,0.21736491,0.0011,0.0001
+[H]OC([H])([H])C([H])([H])C1(C([H])=O)N([H])C1([H])[H],0.16423205,0.23521101,0.00046283,0.04246031,0.15817551,0.20802966,0.00064302,0.02219613,0.15817551,0.20802966,0.00064302,0.02219613,0.15927158,0.22564086,0.0005,0.036
+[H]OC1([H])C([H])([H])C([H])([H])C1([H])C([H])([H])OC([H])([H])[H],0.26297212,0.26978944,0.00791046,0.04399723,0.27309969,0.28058215,0.00405034,0.05046837,0.27309969,0.28058215,0.00405034,0.05046837,0.26366538,0.2753627,0.007,0.0431
+[H]C1=C([H])C23C([H])([H])OC2(C1([H])[H])C3([H])[H],0.20718636,0.23732733,0.01100459,0.00422122,0.19795369,0.22989104,0.00810302,0.04788173,0.19795369,0.22989104,0.00810302,0.04788173,0.20942338,0.23885592,0.0153,0.0652
+[H]C([H])([H])C1([H])C([H])([H])C(=O)C2([H])OC21[H],0.15674447,0.23418164,0.0001251,0.00481173,0.1506064,0.22270348,7.413e-05,0.00124613,0.1506064,0.22270348,7.413e-05,0.00124613,0.15354971,0.23869422,0.0001,0.0024
+[H]OC1([H])C([H])(O[H])C1(C([H])=O)C([H])([H])[H],0.1670946,0.23504673,0.00088695,0.12769568,0.1630749,0.21687739,0.00093029,0.07299696,0.1630749,0.21687739,0.00093029,0.07299696,0.16288036,0.23118633,0.0006,0.1157
+[H]N1C2([H])C1([H])C1([H])C([H])(C([H])([H])[H])C21[H],0.21858065,0.23009625,0.00467205,0.0001296,0.22815774,0.23625043,0.00374164,0.00063484,0.22815774,0.23625043,0.00374164,0.00063484,0.22134119,0.23219326,0.0041,0.0001
+[H]C([H])([H])OC([H])([H])C([H])([H])N1C([H])([H])C1([H])C([H])([H])[H],0.25665509,0.27066021,0.02083055,0.00986578,0.26678999,0.27720948,0.02173406,0.00131639,0.26678999,0.27720948,0.02173406,0.00131639,0.26352574,0.27413527,0.0167,0.0048
+[H]C#CC12C([H])([H])OC1([H])C([H])([H])C2([H])[H],0.24498314,0.25500858,0.00673281,0.00196218,0.23367194,0.24285504,0.00104269,0.02046874,0.23367194,0.24285504,0.00104269,0.02046874,0.22998463,0.23863909,0.0005,0.0177
+[H]N=c1oc(F)c([H])nc1[H],0.15913307,0.1704845,0.15232884,0.00131776,0.15641513,0.15693146,0.13243574,0.00079496,0.15641513,0.15693146,0.13243574,0.00079496,0.15562237,0.16409676,0.1432,0.0013
+[H]OC([H])([H])C1([H])C(=O)C2([H])N([H])C21[H],0.16323123,0.20639297,0.00027732,0.00958982,0.15684431,0.18660279,0.00031032,0.00549791,0.15684431,0.18660279,0.00031032,0.00549791,0.15892246,0.20205514,0.0001,0.0093
+[H]C#CC1([H])C2([H])C(=O)C([H])([H])C12[H],0.17073904,0.25101463,0.00036437,0.04600263,0.16500871,0.22283047,0.00048285,0.02925534,0.16500871,0.22283047,0.00048285,0.02925534,0.16633847,0.22973106,0.0004,0.0081
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+[H]C([H])([H])OC(=O)C([H])([H])[H],0.22478099,0.29618078,0.0012191,0.02377245,0.21797156,0.30192787,0.00171007,0.08191536,0.21797156,0.30192787,0.00171007,0.08191536,0.21882386,0.30143267,0.0012,0.0384
+[H]N1C([H])(C#N)C(=O)C1([H])C([H])([H])[H],0.16613499,0.20604814,0.00035462,0.00131906,0.15976044,0.18617846,0.00055192,0.00139498,0.15976044,0.18617846,0.00055192,0.00139498,0.16036671,0.20455042,0.0004,0.0015
+[H]C#CC1([H])N2C([H])([H])C([H])=C([H])C21[H],0.20481912,0.23502498,0.06031995,0.01912992,0.19453521,0.21834769,0.06760041,0.01192712,0.19453521,0.21834769,0.06760041,0.01192712,0.20533318,0.22058415,0.0788,0.007
+[H]c1nc(C([H])([H])[H])c([H])c([H])c1C([H])([H])[H],0.18801364,0.23971041,0.05564994,0.11660685,0.17640937,0.19460846,0.00431147,3.736e-05,0.17640937,0.19460846,0.00431147,3.736e-05,0.18393037,0.19386372,0.0042,0.0816
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+[H]OC1([H])C([H])=C([H])C2(O[H])C([H])([H])C12[H],0.22888391,0.242813,0.07216955,0.00350253,0.21702319,0.22643099,0.06667161,0.00212687,0.21702319,0.22643099,0.06667161,0.00212687,0.22016521,0.24180321,0.0818,0.0028
+[H]c1nc([N+](=O)[O-])c([H])o1,0.14935455,0.16869306,2.36e-06,0.00032265,0.14393456,0.16088105,4e-07,4.046e-05,0.14393456,0.16088105,4e-07,4.046e-05,0.14741257,0.16387627,0.0,0.0003
+[H]C#CC([H])([H])OC([H])([H])C([H])([H])OC([H])([H])[H],0.26028684,0.27030949,0.00036566,0.01110205,0.23773575,0.25101699,0.00040723,0.00359196,0.23773575,0.25101699,0.00040723,0.00359196,0.23145093,0.24948382,0.0002,0.0043
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+[H]OC1([H])C2([H])N([H])C1([H])C21N([H])C1([H])[H],0.24518581,0.26093808,0.00701149,0.04567543,0.25890675,0.27762252,0.00220582,0.03548107,0.25890675,0.27762252,0.00220582,0.03548107,0.24893993,0.26567925,0.0059,0.0369
+[H]N(C([H])([H])[H])C1([H])C(=O)OC([H])([H])C1([H])[H],0.20938515,0.23390522,0.00164313,0.00345313,0.19858133,0.22199747,0.0029044,0.00117023,0.19858133,0.22199747,0.0029044,0.00117023,0.20393303,0.22927537,0.0016,0.0021
+[H]c1nc(OC([H])([H])[H])n([H])c1N([H])[H],0.21293463,0.23664621,0.00611474,0.1216898,0.22402285,0.2318226,0.02019487,0.229125,0.22402285,0.2318226,0.02019487,0.229125,0.20688768,0.22859183,0.006,0.1863
+[H]C([H])([H])C1=C2C([H])([H])OC2([H])C([H])([H])C1([H])[H],0.22559191,0.23891466,0.01109473,0.15973275,0.22087156,0.2352807,0.07055629,0.14470835,0.22087156,0.2352807,0.07055629,0.14470835,0.22519252,0.24680847,0.187,0.0172
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+[H]N1C(C#N)=NC2([H])C([H])([H])C12[H],0.19081954,0.20438307,0.04166951,0.05740639,0.18120368,0.19121649,0.02142059,0.06955249,0.18120368,0.19121649,0.02142059,0.06955249,0.18925168,0.19646924,0.0282,0.0799
+[H]C1=C([H])C([H])([H])C([H])([H])C([H])([H])OC([H])([H])C1([H])[H],0.25183006,0.26605274,0.05305315,0.27811152,0.23723417,0.25638694,0.03627459,0.25498392,0.23723417,0.25638694,0.03627459,0.25498392,0.25110814,0.25727835,0.289,0.0265
+[H]OC1([H])C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])C([H])([H])[H],0.25782602,0.29629618,0.00371404,0.0117389,0.27301232,0.29505929,0.0023598,0.00684681,0.27301232,0.29505929,0.0023598,0.00684681,0.25789942,0.29690515,0.0024,0.01
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+[H]C#CC([H])([H])OC([H])([H])C([H])([H])C([H])([H])[H],0.25642691,0.2699936,0.0057588,0.01984701,0.23546508,0.25760799,0.00146643,0.0082615,0.23546508,0.25760799,0.00146643,0.0082615,0.23088131,0.24981089,0.0004,0.0051
+[H]C([H])([H])C(=O)C1([H])OC1(C([H])([H])[H])C([H])([H])[H],0.16071285,0.22571158,0.00063206,0.01598324,0.1554333,0.21335388,0.00066984,0.01065425,0.1554333,0.21335388,0.00066984,0.01065425,0.15783835,0.23035212,0.0005,0.0141
+[H]C([H])([H])C12OC3([H])C([H])(C1([H])[H])C3([H])C2([H])[H],0.25018987,0.27677449,0.00402269,0.00622004,0.26787348,0.29288738,0.00145315,0.00339879,0.26787348,0.29288738,0.00145315,0.00339879,0.26561677,0.28706001,0.0024,0.0017
+[H]OC1([H])C([H])([H])C2([H])C([H])([H])C1([H])C2([H])C([H])([H])[H],0.26313021,0.31057476,0.00305653,0.03587832,0.2804402,0.30887844,0.00103329,0.01120518,0.2804402,0.30887844,0.00103329,0.01120518,0.26338609,0.31226269,0.0017,0.0221
+[H]c1c([H])n([H])c(N([H])[H])nc1=O,0.16680098,0.18881364,3.656e-05,0.00069067,0.16081586,0.18843781,3.795e-05,0.00030123,0.16081586,0.18843781,3.795e-05,0.00030123,0.17131433,0.20294447,0.0001,0.0141
+[H]C([H])([H])N1C(=O)C([H])([H])C1([H])[H],0.23002826,0.25671706,0.00060706,0.02335291,0.22353627,0.27063679,0.00095708,0.17832568,0.22353627,0.27063679,0.00095708,0.17832568,0.22331463,0.25966338,0.0006,0.0286
+[H]C1=C(C([H])([H])[H])C([H])([H])N([H])C([H])([H])C1=O,0.13070074,0.19762856,0.00019589,0.00267449,0.11966989,0.17823984,0.00015361,0.00114687,0.11966989,0.17823984,0.00015361,0.00114687,0.13278634,0.19641412,0.0002,0.0079
+[H]Oc1nc(C([H])([H])[H])c([H])c([H])c1[H],0.18161206,0.233385,0.09057179,0.11891287,0.18993233,0.19940777,0.1032166,0.00359547,0.18993233,0.19940777,0.1032166,0.00359547,0.1881786,0.20793503,0.1127,0.0036
+[H]C(=O)C([H])([H])OC([H])([H])C1([H])N([H])C1([H])[H],0.16204225,0.25420868,4.216e-05,0.00887917,0.15713208,0.21313706,1.149e-05,0.001309,0.15713208,0.21313706,1.149e-05,0.001309,0.15682775,0.24176279,0.0001,0.0077
+[H]C(=O)C12OC1([H])C(=O)C2([H])[H],0.15309445,0.16026642,0.00029267,0.00347795,0.14468439,0.15246656,0.00045527,0.0034539,0.14468439,0.15246656,0.00045527,0.0034539,0.14864,0.15601559,0.0002,0.0018
+[H]N([H])C(C#N)(C#N)C([H])([H])[H],0.26403639,0.29040273,0.02872168,0.00159064,0.24036307,0.25469589,0.01619971,0.00727341,0.24036307,0.25469589,0.01619971,0.00727341,0.25396724,0.26879927,0.0234,0.0023
+[H]C1([H])N2C([H])([H])C3([H])C2(C#N)C13[H],0.22613374,0.23531455,0.0054127,0.00139744,0.21478565,0.22079292,0.00392528,0.00085488,0.21478565,0.22079292,0.00392528,0.00085488,0.22047023,0.22702998,0.0008,0.0055
+[H]OC1([H])C(=O)C([H])(O[H])C([H])=C1[H],0.17307626,0.23239489,0.00012926,0.00112082,0.16838232,0.20078306,9.222e-05,0.0015601,0.16838232,0.20078306,9.222e-05,0.0015601,0.16978188,0.2180411,0.0001,0.0104
+[H]N=C(C([H])=O)N([H])C1([H])C([H])([H])C1([H])[H],0.14267249,0.17635854,0.00083739,0.07762243,0.13353265,0.15555349,0.00069162,0.04293705,0.13353265,0.15555349,0.00069162,0.04293705,0.13773647,0.16987743,0.0007,0.0541
+[H]OC1([H])C2([H])N3C([H])(C2([H])[H])C([H])([H])C31[H],0.22805873,0.2483995,0.00907775,0.00788721,0.2389745,0.26474798,0.00583883,0.00266947,0.2389745,0.26474798,0.00583883,0.00266947,0.24024504,0.25805744,0.0084,0.006
+[H]OC([H])([H])C(=O)C([H])([H])C([H])([H])OC([H])([H])[H],0.17131768,0.26952316,2.217e-05,4.785e-05,0.1663067,0.22512131,3.411e-05,0.00136175,0.1663067,0.22512131,3.411e-05,0.00136175,0.16697791,0.262754,0.0,0.009
+[H]C#Cc1c([H])oc(=O)n1[H],0.2053111,0.2145808,0.22447359,6.917e-05,0.19056217,0.19469268,0.20912015,0.00010867,0.19056217,0.19469268,0.20912015,0.00010867,0.19302583,0.19813399,0.2322,0.0
+[H]C([H])([H])C1([H])C([H])([H])C2(C#N)C([H])([H])C12[H],0.26729085,0.28298511,0.03452964,0.10264075,0.24738894,0.26601734,0.00904902,0.06052982,0.24738894,0.26601734,0.00904902,0.06052982,0.2464226,0.26428645,0.0112,0.0624
+[H]C1([H])C([H])([H])C1(C#N)C#N,0.27434281,0.29997035,0.0052493,0.13401561,0.24505803,0.27356023,0.00308069,0.06894701,0.24505803,0.27356023,0.00308069,0.06894701,0.24611391,0.27234925,0.0023,0.0
+[H]c1nonc(N([H])[H])c1=O,0.12923459,0.154995,6.1e-06,0.12306989,0.12174553,0.15295639,1.768e-05,0.06477324,0.12174553,0.15295639,1.768e-05,0.06477324,0.12990887,0.16110904,0.0,0.0977
+[H]N1C(C#N)=NC([H])([H])C([H])([H])C1([H])[H],0.19974934,0.21274111,0.00866882,0.12536155,0.18376889,0.20355331,0.00555122,0.10333289,0.18376889,0.20355331,0.00555122,0.10333289,0.19126186,0.207031,0.0064,0.1199
+[H]N=C1OC([H])([H])OC1([H])C#N,0.24518024,0.27782994,0.01180302,0.18240611,0.23394396,0.26262869,0.01128182,0.02091421,0.23394396,0.26262869,0.01128182,0.02091421,0.23700007,0.26757551,0.0095,0.0023
+[H]Oc1c([H])c([H])c(C([H])([H])O[H])n1[H],0.20656412,0.21952448,0.01578093,0.22381055,0.2128066,0.21861051,0.03732823,0.22106218,0.2128066,0.21861051,0.03732823,0.22106218,0.19888367,0.21235598,0.0089,0.222
+[H]N=C1OC([H])([H])C([H])([H])OC1([H])[H],0.24006223,0.25397659,0.01325702,0.06272561,0.2310948,0.2497772,0.01401874,0.0260254,0.2310948,0.2497772,0.01401874,0.0260254,0.23423653,0.25508442,0.0101,0.0595
+[H]N1C([H])([H])C1([H])C12N([H])C1([H])C([H])([H])C2([H])[H],0.25506935,0.27186643,0.00485672,0.01788867,0.2634103,0.28340566,0.00301027,0.01744607,0.2634103,0.28340566,0.00301027,0.01744607,0.25463975,0.27351053,0.004,0.0118
+[H]OC([H])([H])C#CC([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],0.24703652,0.26747139,0.00015735,0.0008481,0.22573768,0.2476784,0.00025115,0.01030981,0.22573768,0.2476784,0.00025115,0.01030981,0.2233183,0.24433156,0.0001,0.0108
+[H]C([H])([H])C1(C([H])([H])[H])OC([H])([H])C([H])([H])OC1([H])[H],0.26015262,0.28121912,0.01572864,0.03334653,0.27186804,0.2933786,0.006452,0.04269966,0.27186804,0.2933786,0.006452,0.04269966,0.27042359,0.2899485,0.011,0.0204
+[H]C1=NC([H])([H])C([H])([H])C2([H])C([H])([H])C2([H])O1,0.21489724,0.25816032,0.00270822,0.09642611,0.20452205,0.25541066,0.00308933,0.09044024,0.20452205,0.25541066,0.00308933,0.09044024,0.20634011,0.25673446,0.003,0.1069
+[H]N=C1OC([H])([H])C1([H])OC([H])([H])C([H])([H])[H],0.2368878,0.26813771,0.01182393,0.06685538,0.22653146,0.26097521,0.01227492,0.00219333,0.22653146,0.26097521,0.01227492,0.00219333,0.2316898,0.26790626,0.0088,0.0136
+[H]N1C2([H])C3([H])OC2(C#N)C13[H],0.21685721,0.22258789,1.67e-06,0.00398243,0.21143362,0.21163814,0.0016121,0.00025972,0.21143362,0.21163814,0.0016121,0.00025972,0.22288466,0.22593118,0.0,0.0021
+[H]C1=C([H])C2([H])C([H])([H])C2([H])C2([H])OC12[H],0.23043563,0.23818275,0.03271079,0.06774534,0.22549586,0.22945882,0.03067413,0.05389261,0.22549586,0.22945882,0.03067413,0.05389261,0.22933784,0.24018992,0.162,0.016
+[H]C1([H])C2([H])C3([H])C1([H])C2([H])C31C([H])([H])C1([H])[H],0.2904783,0.30173415,0.00560111,0.07057174,0.3110535,0.3156626,0.00414572,3e-08,0.3110535,0.3156626,0.00414572,3e-08,0.29288845,0.30438364,0.0049,0.0047
+[H]OC([H])([H])C([H])([H])c1nn([H])c([H])c1[H],0.2380673,0.26767472,0.04897115,0.06873725,0.24865327,0.25405693,0.06367538,0.00595208,0.24865327,0.25405693,0.06367538,0.00595208,0.2453532,0.25558421,0.0836,0.069
+[H]OC([H])([H])C1([H])N(C([H])([H])C([H])([H])[H])C1([H])[H],0.24323037,0.26650131,0.03176789,0.02650108,0.24442238,0.27904706,0.03276959,0.03720242,0.24442238,0.27904706,0.03276959,0.03720242,0.24712451,0.26739912,0.026,0.0149
+[H]C([H])([H])C([H])([H])C#CC([H])([H])C([H])([H])C([H])([H])[H],0.26637608,0.27726275,6.348e-05,0.04578431,0.24130649,0.25233719,0.00045286,0.02351775,0.24130649,0.25233719,0.00045286,0.02351775,0.23882652,0.24830417,0.0001,0.0185
+[H]C(=O)OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],0.21424171,0.28612407,0.00118272,0.20407907,0.207882,0.29097997,0.00169116,0.07456528,0.207882,0.29097997,0.00169116,0.07456528,0.20704937,0.29063571,0.0012,0.1579
+[H]c1nn([H])c(=O)c([H])c1C([H])([H])[H],0.15414883,0.16609946,0.00062552,0.05850308,0.15308185,0.16678453,0.0004151,0.05697045,0.15308185,0.16678453,0.0004151,0.05697045,0.16931517,0.17012733,0.0013,0.0655
+[H]N=C1OC([H])(C([H])([H])[H])C([H])([H])N([H])C1([H])[H],0.22156371,0.24082323,0.0009724,0.03318258,0.21177327,0.2362406,0.00172203,0.01394592,0.21177327,0.2362406,0.00172203,0.01394592,0.22003291,0.23735287,0.0003,0.0185
+[H]C(=O)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H],0.16337318,0.27358552,0.00016893,0.03106539,0.15848912,0.27541575,0.00021104,0.02391515,0.15848912,0.27541575,0.00021104,0.02391515,0.15855129,0.28238182,0.0001,0.0176
+[H]C([H])([H])C12OC([H])([H])C3([H])C1([H])C([H])([H])C32[H],0.26731765,0.27469062,4.31e-06,0.00359203,0.28957723,0.29512304,0.00325529,0.00439012,0.28957723,0.29512304,0.00325529,0.00439012,0.27972484,0.28640219,0.0,0.0056
+[H]C([H])([H])C12C([H])([H])C1([H])C([H])([H])C21C([H])([H])C1([H])[H],0.27002573,0.28408905,0.00051885,0.00427304,0.28050852,0.29580675,0.00040923,0.0019508,0.28050852,0.29580675,0.00040923,0.0019508,0.27230148,0.28564516,0.0005,0.0022
+[H]OC([H])([H])C1(C([H])([H])[H])OC2([H])C([H])([H])C21[H],0.25903726,0.27170288,0.00329168,0.01054948,0.26930103,0.28744169,0.00056029,0.00824256,0.26930103,0.28744169,0.00056029,0.00824256,0.26550653,0.28406861,0.0017,0.0087
+[H]C(=O)C1(C([H])([H])[H])C(=O)C([H])([H])N1[H],0.154826,0.16669906,0.00534394,0.00128045,0.14751171,0.15682136,0.0040045,0.00425797,0.14751171,0.15682136,0.0040045,0.00425797,0.15090008,0.16136996,0.0028,0.001
+[H]C(=O)C([H])([H])C(=O)N([H])[H],0.1628216,0.21507608,0.00047419,0.00299152,0.15703214,0.20592329,0.00071833,0.00951041,0.15703214,0.20592329,0.00071833,0.00951041,0.15753333,0.21144459,0.0003,0.0028
+[H]C([H])([H])N(C([H])([H])C#N)C([H])(C([H])([H])[H])C([H])([H])[H],0.23803259,0.26482592,0.04604741,0.01751694,0.22528706,0.24772512,0.00534798,0.01401286,0.22528706,0.24772512,0.00534798,0.01401286,0.24020462,0.26314722,0.016,0.0417
+[H]C#CC([H])([H])C1([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],0.27108016,0.28210248,0.00023695,0.02058582,0.24955954,0.2601608,0.00011331,0.00938338,0.24955954,0.2601608,0.00011331,0.00938338,0.24281749,0.25204525,0.0001,0.0039
+[H]OC12C([H])([H])OC([H])=NC1([H])C2([H])[H],0.21625717,0.24999263,0.02137003,0.0802468,0.20570777,0.24689918,0.0169684,0.10268581,0.20570777,0.24689918,0.0169684,0.10268581,0.20984967,0.24583461,0.0184,0.0973
+[H]C1=C([H])C23OC1([H])C2([H])C([H])([H])C3([H])[H],0.17650055,0.20916148,0.00278802,0.03615223,0.18003886,0.20491765,0.0030925,0.03461655,0.18003886,0.20491765,0.0030925,0.03461655,0.19311403,0.20953363,0.0048,0.0464
+[H]C1([H])OC([H])([H])C2(O1)C([H])([H])C2([H])[H],0.27960974,0.28841488,0.00758928,0.02966725,0.28654489,0.29736709,0.00306953,0.01399747,0.28654489,0.29736709,0.00306953,0.01399747,0.28394734,0.29092603,0.0068,0.0071
+[H]C(=O)n1nnc([H])c1C([H])([H])[H],0.17019343,0.19380078,0.00367082,0.00229453,0.15694936,0.17817429,0.0042337,0.00074224,0.15694936,0.17817429,0.0042337,0.00074224,0.16534624,0.18618311,0.0039,0.002
+[H]OC1([H])C([H])([H])OC([H])(C([H])([H])C([H])([H])[H])C1([H])[H],0.25871344,0.27218075,0.01737382,0.00378106,0.26812741,0.28484523,0.01576495,0.00188781,0.26812741,0.28484523,0.01576495,0.00188781,0.26564985,0.27420877,0.0127,0.0061
+[H]OC1(C([H])([H])[H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H],0.25720145,0.29619466,0.02492418,0.03279012,0.27128653,0.3032403,0.0150352,0.01441473,0.27128653,0.3032403,0.0150352,0.01441473,0.2603359,0.30037061,0.0166,0.0341
+[H]OC1([H])C(=O)OC([H])([H])OC1([H])[H],0.22459975,0.27268692,0.00074483,0.03612469,0.21904261,0.24804432,0.00135207,0.02172873,0.21904261,0.24804432,0.00135207,0.02172873,0.21970952,0.26756081,0.0007,0.0286
+[H]C#CC([H])([H])C1(OC([H])([H])[H])C([H])([H])C1([H])[H],0.26938321,0.27164041,0.00182274,0.01141464,0.24737459,0.25692197,0.00028321,0.01627993,0.24737459,0.25692197,0.00028321,0.01627993,0.24138059,0.25050178,0.0,0.0049
+[H]OC([H])([H])C([H])([H])C([H])(C#N)C([H])([H])O[H],0.27143935,0.28401693,0.00103763,0.00245248,0.27449633,0.27555204,0.00797878,0.00250871,0.27449633,0.27555204,0.00797878,0.00250871,0.2680165,0.27893473,0.0004,0.0012
+[H]C#CC([H])(C#CC([H])([H])O[H])C([H])([H])[H],0.25573315,0.26898919,0.00331067,0.03487257,0.2309007,0.2439813,0.00201375,0.01121761,0.2309007,0.2439813,0.00201375,0.01121761,0.22812879,0.24143572,0.0008,0.0051
+[H]OC([H])([H])c1oc([H])c(N([H])[H])c1[H],0.20783878,0.21356437,0.09320779,0.00695847,0.20290938,0.22524662,0.09920902,0.00899991,0.20290938,0.22524662,0.09920902,0.00899991,0.20389628,0.20898606,0.1061,0.0245
+[H]OC12C([H])([H])C1([H])N1C([H])(C([H])([H])[H])C12[H],0.24006615,0.24823375,0.02869579,0.01435224,0.25280908,0.26044186,0.02269692,0.02227547,0.25280908,0.26044186,0.02269692,0.02227547,0.24503715,0.25056425,0.0247,0.0066
+[H]Oc1c([H])c([H])c([H])oc1=O,0.17107022,0.21687876,0.2169396,0.08791081,0.16881583,0.19301096,0.19090783,9.46e-06,0.16881583,0.19301096,0.19090783,9.46e-06,0.16599303,0.20075421,0.1931,0.0
+[H]C(=O)C([H])([H])OC([H])([H])C1([H])OC1([H])[H],0.16220777,0.25541936,4.345e-05,0.00839797,0.15728464,0.22045812,1.241e-05,0.00749065,0.15728464,0.22045812,1.241e-05,0.00749065,0.15697107,0.24251247,0.0001,0.0078
+[H]C([H])([H])c1nc(C#N)no1,0.22281016,0.25231839,0.00358896,0.04721672,0.20901533,0.23879752,0.00298428,0.00059473,0.20901533,0.23879752,0.00298428,0.00059473,0.21866584,0.23680898,0.0034,0.081
+[H]c1nc(OC([H])([H])C([H])([H])[H])c([H])o1,0.20638951,0.25297691,0.09326949,0.00284786,0.20864886,0.24509356,0.0936897,0.00302094,0.20864886,0.24509356,0.0936897,0.00302094,0.20806733,0.24806897,0.1092,0.0026
+[H]c1onc(OC([H])([H])C([H])([H])[H])c1[H],0.23088309,0.26011785,0.06054691,0.1194104,0.23535453,0.2489804,0.0474633,0.00357707,0.23535453,0.2489804,0.0474633,0.00357707,0.23992532,0.24884806,0.0644,0.1218
+[H]C(=O)OC([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],0.21801517,0.28701002,0.00095082,0.20300151,0.21255513,0.29359711,0.00119213,0.12083498,0.21255513,0.29359711,0.00119213,0.12083498,0.21044501,0.29079006,0.001,0.1601
+[H]C(=O)OC([H])([H])C(=O)C#N,0.15613503,0.21777542,0.00030102,0.00196732,0.14602193,0.17335086,0.00021646,0.00086612,0.14602193,0.17335086,0.00021646,0.00086612,0.15022389,0.20957405,0.0002,0.0021
+[H]OC1([H])C2([H])C([H])(C([H])([H])[H])C([H])([H])C12C([H])([H])[H],0.2502794,0.27652349,0.0065235,0.02013371,0.26457267,0.28607075,0.00498235,0.01524457,0.26457267,0.28607075,0.00498235,0.01524457,0.25126249,0.27598008,0.0047,0.0139
+[H]C([H])([H])C1(C#N)OC([H])([H])C1([H])[H],0.25383831,0.28326257,0.00590593,0.00785003,0.24515835,0.27083264,0.00429098,0.00488879,0.24515835,0.27083264,0.00429098,0.00488879,0.25542251,0.2680606,0.0043,0.0028
+[H]C1([H])OC1([H])C([H])([H])C([H])([H])C1([H])C([H])([H])C1([H])[H],0.2952352,0.29874069,0.03709027,0.01064658,0.30841539,0.31504029,0.00240342,0.00320955,0.30841539,0.31504029,0.00240342,0.00320955,0.30132609,0.3052693,0.0055,0.0027
+[H]OC1([H])C([H])([H])C(C#N)(O[H])C1([H])[H],0.27434547,0.28003614,0.00932417,0.02254473,0.25542975,0.26441564,0.00578028,4.314e-05,0.25542975,0.26441564,0.00578028,4.314e-05,0.26413945,0.27746108,0.003,0.0042
+[H]Oc1nc([H])c(C([H])([H])[H])n1[H],0.22377165,0.24702067,2.93e-05,0.00066613,0.23257185,0.24248801,0.00090381,0.2874486,0.23257185,0.24248801,0.00090381,0.2874486,0.21813665,0.23723894,0.0001,0.0004
+[H]C1=NC([H])([H])C([H])([H])C([H])(C([H])([H])[H])O1,0.22796198,0.26025028,0.00892288,0.09617444,0.21891278,0.26388465,0.00787165,0.09591178,0.21891278,0.26388465,0.00787165,0.09591178,0.22022033,0.25921137,0.0068,0.0974
+[H]N1C([H])([H])C1([H])C([H])([H])C([H])(C#N)C([H])([H])[H],0.2603569,0.29346775,0.01637042,0.02890973,0.26186708,0.27431218,0.00861607,0.01181125,0.26186708,0.27431218,0.00861607,0.01181125,0.25813094,0.28174973,0.0127,0.001
+[H]C([H])(C#N)C(F)(F)F,0.31404356,0.33102259,0.00021834,0.0057289,0.28448121,0.30124235,0.00021327,0.00461613,0.28448121,0.30124235,0.00021327,0.00461613,0.27826589,0.29321552,0.0002,0.0034
+[H]OC([H])([H])C1([H])C2([H])C(=O)N([H])C21[H],0.20476968,0.23645,0.00537964,0.03271072,0.20040597,0.23799535,0.00320808,0.01245926,0.20040597,0.23799535,0.00320808,0.01245926,0.20144878,0.23926016,0.003,0.0147
+[H]OC12C([H])([H])C(=O)C([H])(C1([H])[H])C2([H])[H],0.16959571,0.25731433,8.404e-05,0.02219646,0.16407625,0.23788928,5.18e-05,0.00040259,0.16407625,0.23788928,5.18e-05,0.00040259,0.16571006,0.26218439,0.0001,0.0057
+[H]C([H])([H])C1([H])OC2([H])C([H])(C([H])([H])[H])OC12[H],0.25479999,0.26905247,0.00700698,0.00092435,0.26795899,0.28281142,0.00196282,0.00357297,0.26795899,0.28281142,0.00196282,0.00357297,0.26623416,0.27843126,0.0035,0.0006
+[H]c1nc2c(nc([H])n2[H])o1,0.20678918,0.23357898,0.30572095,6.112e-05,0.20423649,0.22142886,0.30096917,4.709e-05,0.20423649,0.22142886,0.30096917,4.709e-05,0.2003757,0.23171552,0.3142,0.0001
+[H]C([H])([H])C1([H])OC([H])(C2([H])OC2([H])[H])C1([H])[H],0.27066468,0.27710222,0.01159775,0.02122739,0.28092804,0.29020382,0.01218269,0.02326487,0.28092804,0.29020382,0.01218269,0.02326487,0.27948597,0.28944136,0.009,0.0104
+[H]C([H])([H])OC1(C([H])([H])[H])C([H])([H])OC([H])([H])C1([H])[H],0.26899046,0.2773343,0.01015151,0.01286473,0.28064209,0.28987591,0.00466171,0.02815109,0.28064209,0.28987591,0.00466171,0.02815109,0.27806377,0.28545406,0.0095,0.0124
+[H]OC1([H])C2([H])OC(=O)C12O[H],0.21417083,0.24144137,0.01105121,0.00098404,0.20499381,0.23475684,0.0149268,0.0349939,0.20499381,0.23475684,0.0149268,0.0349939,0.20888317,0.24187303,0.0082,0.0191
+[H]OC([H])(C([H])([H])[H])C([H])([H])N(C([H])=O)C([H])([H])[H],0.21446557,0.24267811,0.0011047,0.16534191,0.21209227,0.24718822,0.00122298,0.10558861,0.21209227,0.24718822,0.00122298,0.10558861,0.21021349,0.24563984,0.0011,0.1235
+[H]OC([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])OC([H])([H])[H],0.26671922,0.27219206,0.00407572,0.03545674,0.27487379,0.2826843,0.01684465,0.02090629,0.27487379,0.2826843,0.01684465,0.02090629,0.26698017,0.27514587,0.0026,0.0285
+[H]C#CC1([H])C2([H])OC([H])([H])C1([H])C2([H])[H],0.25444011,0.26340908,0.00568479,0.0656807,0.23657302,0.24774135,0.0008498,0.03918003,0.23657302,0.24774135,0.0008498,0.03918003,0.23414098,0.2438428,0.0002,0.02
+[H]C(=O)C1([H])OC([H])([H])C([H])([H])OC1([H])[H],0.15952949,0.2235798,0.00010068,0.00751189,0.15461771,0.19133054,0.0001024,0.0085477,0.15461771,0.19133054,0.0001024,0.0085477,0.15477713,0.21697169,0.0001,0.009
+[H]N1C(=O)C2([H])C1([H])C1([H])C([H])([H])C21[H],0.20968428,0.25114466,0.00222717,0.04813296,0.20623598,0.26223103,0.00250638,0.02583702,0.20623598,0.26223103,0.00250638,0.02583702,0.20629234,0.25895412,0.0019,0.0374
+[H]C#CC([H])([H])C1([H])C([H])([H])C([H])(C([H])([H])[H])C1([H])[H],0.27021574,0.28144724,1.972e-05,0.01136169,0.24884747,0.25949059,2.385e-05,0.00788136,0.24884747,0.25949059,2.385e-05,0.00788136,0.24204576,0.25120736,0.0,0.0041
+[H]N([H])C(=O)C([H])([H])C([H])(OC([H])([H])[H])C([H])([H])[H],0.21296435,0.26714667,0.00115308,0.03353404,0.20942467,0.27356528,0.0014823,0.01711107,0.20942467,0.27356528,0.0014823,0.01711107,0.2096402,0.27630715,0.0009,0.0283
+[H]C1([H])C(=O)OC12C([H])([H])C([H])([H])C2([H])[H],0.22667171,0.28351051,0.00052249,0.12137331,0.21969598,0.28640002,0.00094395,0.05977682,0.21969598,0.28640002,0.00094395,0.05977682,0.21911418,0.29077169,0.0006,0.0945
+[H]C(=O)Oc1noc([H])c1[H],0.21394846,0.23863596,0.00092531,0.10987225,0.20499197,0.23911379,0.00093004,0.02147293,0.20499197,0.23911379,0.00093004,0.02147293,0.2055353,0.24232505,0.0009,0.0759
+[H]C([H])([H])C12OC3([H])C([H])([H])C1([H])C2([H])C3([H])[H],0.25214946,0.27430362,0.01198029,0.00559745,0.26989413,0.29410765,0.00627735,0.00535013,0.26989413,0.29410765,0.00627735,0.00535013,0.26443345,0.2872217,0.0102,0.0037
+[H]OC([H])([H])C([H])(OC([H])([H])[H])C([H])([H])C([H])([H])[H],0.26734833,0.2876058,0.00611378,0.01095796,0.27484792,0.30048089,0.00878066,0.00311415,0.27484792,0.30048089,0.00878066,0.00311415,0.27034274,0.29005508,0.0046,0.0084
+[H]C#CC1=C([H])C([H])([H])C2([H])C([H])([H])C12[H],0.21548144,0.22638156,0.24273776,0.00466515,0.19872163,0.19976685,0.2340002,0.00051547,0.19872163,0.19976685,0.2340002,0.00051547,0.19716013,0.20404328,0.2383,0.0003
+[H]C1=NC2(C#N)C([H])([H])C2([H])O1,0.23810397,0.25025145,0.01016097,0.05011248,0.22940384,0.24162441,0.01146353,0.03707893,0.22940384,0.24162441,0.01146353,0.03707893,0.23278493,0.24468436,0.0094,0.0495
+[H]N=C([H])OC([H])(C([H])([H])[H])C([H])([H])O[H],0.23786959,0.27264347,0.00255107,0.25943279,0.22996119,0.27070267,0.00187928,0.07687779,0.22996119,0.27070267,0.00187928,0.07687779,0.2299295,0.2722537,0.0016,0.2353
+[H]C([H])([H])OC1([H])C([H])([H])N2C([H])([H])C21[H],0.25454117,0.27011494,0.01429298,0.01831179,0.26257563,0.28469291,0.01147652,0.01754465,0.26257563,0.28469291,0.01147652,0.01754465,0.26107823,0.27545457,0.0116,0.0189
+[H]C([H])([H])C1([H])OC2([H])C([H])([H])OC12[H],0.24898307,0.26388815,0.00395336,0.00020308,0.26347909,0.27859538,0.00155763,0.00186364,0.26347909,0.27859538,0.00155763,0.00186364,0.258899,0.27415732,0.0025,0.0001
+[H]N=C1OC([H])(C([H])=O)C1([H])[H],0.16158816,0.25522555,4.563e-05,0.00899062,0.15512339,0.2138924,2.53e-06,0.00213959,0.15512339,0.2138924,2.53e-06,0.00213959,0.15592004,0.23973422,0.0,0.0044
+[H]C(=O)C1([H])C([H])=C([H])C2([H])N1C2([H])[H],0.15858835,0.210288,3.776e-05,0.04173985,0.15149665,0.18276683,6.103e-05,0.00037281,0.15149665,0.18276683,6.103e-05,0.00037281,0.15349826,0.20295182,0.0001,0.0031
+[H]C([H])([H])OC1([H])C2([H])OC([H])(C([H])([H])[H])C12[H],0.24745488,0.25599615,0.00443591,0.02199794,0.25650028,0.27210888,0.00331305,0.02592975,0.25650028,0.27210888,0.00331305,0.02592975,0.25397826,0.26808265,0.0034,0.024
+[H]N=C1OC([H])([H])C([H])=C([H])C1([H])[H],0.24893738,0.25980162,0.00903547,0.0189831,0.23300752,0.24020866,0.01035964,0.00772767,0.23300752,0.24020866,0.01035964,0.00772767,0.24175176,0.2572269,0.0066,0.0718
+[H]OC1([H])C([H])(O[H])C2([H])N([H])C12[H],0.24436423,0.26337712,0.00148424,0.00611833,0.25155559,0.27356652,0.00091818,0.00665932,0.25155559,0.27356652,0.00091818,0.00665932,0.24647773,0.26423132,0.0018,0.0053
+[H]C(=O)OC1([H])C([H])([H])C2([H])OC12[H],0.21874078,0.27672613,0.00120117,0.06875754,0.21335067,0.26005792,0.00138482,0.04076423,0.21335067,0.26005792,0.00138482,0.04076423,0.21093378,0.28016583,0.0012,0.1111
+[H]C#CC#CC([H])(OC([H])([H])[H])C([H])([H])[H],0.19963192,0.21073846,0.00011588,0.00143579,0.17134695,0.18231941,0.00016973,0.00099273,0.17134695,0.18231941,0.00016973,0.00099273,0.17020083,0.18024442,0.0001,0.0007
+[H]Oc1c([H])nc([H])n1C([H])([H])[H],0.21148144,0.23148039,0.00054263,0.13080438,0.21709549,0.23495623,0.00055548,0.1393254,0.21709549,0.23495623,0.00055548,0.1393254,0.20221316,0.22935621,0.0008,0.1449
+[H]OC1(C([H])([H])[H])C([H])([H])C12C([H])([H])C([H])([H])C2([H])[H],0.25616456,0.27885067,0.00817771,0.0557047,0.26900237,0.28888575,0.00315328,0.0583485,0.26900237,0.28888575,0.00315328,0.0583485,0.25664994,0.27982039,0.0041,0.0516
+[H]C(=O)N([H])C(=NC([H])([H])[H])C([H])([H])C([H])([H])[H],0.19429812,0.21294415,0.00162935,5.997e-05,0.18429713,0.20052045,0.00116381,7.45e-05,0.18429713,0.20052045,0.00116381,7.45e-05,0.19035048,0.20685093,0.0015,0.0
+[H]N1C(=O)N([H])C([H])([H])C1=O,0.20865687,0.24863761,0.00075873,0.03571248,0.20139623,0.23718966,0.0009023,0.00413823,0.20139623,0.23718966,0.0009023,0.00413823,0.20471947,0.24434994,0.0007,0.0022
+[H]C1=C([H])C2([H])C([H])([H])C2([H])C([H])=C([H])C1([H])[H],0.24883559,0.25771251,0.00048892,1.418e-05,0.22695708,0.23271494,0.00420219,6.686e-05,0.22695708,0.23271494,0.00420219,6.686e-05,0.23464812,0.2504981,0.0013,0.0012
+[H]c1nn(C([H])([H])[H])nc([H])c1=O,0.13643014,0.1681514,0.00067206,0.06779573,0.12797609,0.14198956,6e-08,0.00053148,0.12797609,0.14198956,6e-08,0.00053148,0.13868828,0.15691962,0.0,0.0017
+[H]C([H])([H])C1([H])C([H])([H])C2([H])OC1([H])C([H])([H])C2([H])[H],0.26635205,0.29057178,0.01389874,0.00080595,0.2814228,0.3019009,0.00720807,0.00485574,0.2814228,0.3019009,0.00720807,0.00485574,0.28298083,0.3062946,0.0089,0.0012
+[H]c1nn([H])c(=O)c([H])c1F,0.16837182,0.22223676,0.05614449,0.03055046,0.15808431,0.16789983,0.00019678,0.05715081,0.15808431,0.16789983,0.00019678,0.05715081,0.17109751,0.17523548,0.0662,0.001
+[H]C(=O)C1([H])N2C([H])([H])C2([H])C([H])([H])C1([H])[H],0.1604489,0.22395498,8.26e-05,0.00285912,0.15542465,0.18870723,6.168e-05,0.00148662,0.15542465,0.18870723,6.168e-05,0.00148662,0.15555622,0.21201421,0.0,0.0017
+[H]c1c(OC([H])([H])[H])nnn1[H],0.21007807,0.22619113,0.07360603,0.00752451,0.21373342,0.21567793,0.00864675,0.08306325,0.21373342,0.21567793,0.00864675,0.08306325,0.21479246,0.21816972,0.1017,0.0075
+[H]C1([H])OC(=O)C([H])(C([H])([H])[H])C1=O,0.1588036,0.21322773,0.00032525,0.00168216,0.15461774,0.20621188,0.00034895,0.0023167,0.15461774,0.20621188,0.00034895,0.0023167,0.15672117,0.20965858,0.0002,0.0008
+[H]OC1([H])C([H])([H])C([H])(O[H])C1([H])C([H])([H])[H],0.25577729,0.25973314,0.00430462,0.00329989,0.26491837,0.27535739,0.0007223,0.00424062,0.26491837,0.27535739,0.0007223,0.00424062,0.25582308,0.25919299,0.0019,0.003
+[H]Oc1c([H])n([H])c([H])c([H])c1=O,0.18741713,0.19054133,0.16362912,0.13865814,0.15358928,0.18646317,6e-08,0.00013954,0.15358928,0.18646317,6e-08,0.00013954,0.161833,0.18928843,0.0,0.0659
+[H]C([H])([H])C([H])([H])C1([H])C2([H])OC2([H])C1([H])C([H])([H])[H],0.27917545,0.2813338,0.00784779,0.01812746,0.29030501,0.29467322,0.00247111,0.007154,0.29030501,0.29467322,0.00247111,0.007154,0.2900073,0.29318979,0.0051,0.0064
+[H]C1=C([H])C([H])([H])C([H])(C#CC([H])([H])[H])C1([H])[H],0.26725219,0.27156243,0.00313043,0.11774666,0.24113276,0.24450685,0.00292404,0.00399651,0.24113276,0.24450685,0.00292404,0.00399651,0.24019359,0.24709879,0.0006,0.0164
+[H]C#Cc1nc([H])n([H])c1C([H])([H])[H],0.22724467,0.23032136,0.27739589,0.09426899,0.21179391,0.21698852,0.25048722,2.865e-05,0.21179391,0.21698852,0.25048722,2.865e-05,0.20879129,0.21442864,0.2372,0.0
+[H]C1([H])OC([H])([H])C2([H])C([H])([H])C1([H])C2([H])[H],0.26799146,0.30220298,0.0200766,0.0351217,0.278936,0.31261456,0.01860497,0.05919977,0.278936,0.31261456,0.01860497,0.05919977,0.27627775,0.30554859,0.0241,0.0159
+[H]C([H])([H])C(=O)C([H])([H])C#N,0.17328557,0.26198428,1.99e-05,0.00734871,0.16764465,0.2671536,1.731e-05,0.00926468,0.16764465,0.2671536,1.731e-05,0.00926468,0.16798484,0.27103362,0.0,0.0003
+[H]N=C1OC2([H])C([H])(O[H])C2([H])O1,0.24914487,0.2661289,0.00505653,0.00471523,0.25493445,0.27475994,0.00644902,0.00524918,0.25493445,0.27475994,0.00644902,0.00524918,0.25130291,0.26734399,0.0054,0.0046
+[H]OC1(C([H])([H])C([H])([H])C#N)C([H])([H])C1([H])[H],0.24870183,0.29102532,0.01296424,0.00385132,0.25792733,0.2797941,0.0106443,0.00689384,0.25792733,0.2797941,0.0106443,0.00689384,0.24845851,0.28183058,0.0094,0.0002
+[H]C(=O)C#CC([H])=O,0.14690599,0.14774483,0.00029122,0.00020737,0.13666124,0.13775604,0.00023684,0.00015186,0.13666124,0.13775604,0.00023684,0.00015186,0.14205452,0.14270866,0.0003,0.0002
+[H]N([H])C(=O)N1C([H])([H])C1([H])C([H])([H])C([H])([H])[H],0.23259793,0.26426259,0.00670868,0.06595786,0.2318773,0.27239656,0.00370959,0.13304072,0.2318773,0.27239656,0.00370959,0.13304072,0.23069022,0.26829947,0.0035,0.0737
+[H]C1([H])OC([H])([H])C([H])(C#N)O1,0.27228859,0.28619252,0.00757818,0.01580698,0.25567562,0.27057175,0.00827388,0.00639133,0.25567562,0.27057175,0.00827388,0.00639133,0.26237181,0.27680694,0.0048,0.0012
+[H]C#Cc1nc(N([H])[H])oc1[H],0.21520171,0.22841727,0.119943,0.00968118,0.19900541,0.21303596,0.11927276,0.00038972,0.19900541,0.21303596,0.11927276,0.00038972,0.20040142,0.21293662,0.1392,0.0013
+[H]c1nn(C([H])([H])C([H])([H])C([H])([H])[H])c([H])c1[H],0.23536841,0.26258633,0.10655295,0.04821147,0.24402659,0.25246468,0.13073962,0.00611509,0.24402659,0.25246468,0.13073962,0.00611509,0.23902129,0.25229882,0.1319,0.0766
+[H]N=C1OC([H])([H])C1([H])N([H])C([H])=O,0.213542,0.25246822,0.00144762,0.01884211,0.20879821,0.24305611,0.00181348,0.01286022,0.20879821,0.24305611,0.00181348,0.01286022,0.20803793,0.2450004,0.0015,0.0092
+[H]N1C2([H])C3([H])N(C([H])([H])[H])C([H])(C3([H])[H])C12[H],0.21293566,0.22580621,0.00489053,0.00495112,0.22858773,0.24761692,0.00717353,0.00263023,0.22858773,0.24761692,0.00717353,0.00263023,0.22266049,0.23852885,0.0022,0.0008
+[H]C(=O)C1([H])C([H])(C([H])([H])[H])N2C([H])([H])C21[H],0.15920554,0.22325079,0.0016053,0.04683565,0.15300696,0.20183456,0.00206347,0.02912474,0.15300696,0.20183456,0.00206347,0.02912474,0.15449784,0.22698221,0.0007,0.0296
+[H]c1nn(C([H])([H])[H])c(C([H])([H])[H])c1C([H])([H])[H],0.22898483,0.25568425,0.09730918,0.08045586,0.23545789,0.25062306,0.13824617,0.07226528,0.23545789,0.25062306,0.13824617,0.07226528,0.23072696,0.24268152,0.1399,0.0003
+[H]c1c2c(nn1[H])C([H])([H])C([H])([H])C2([H])[H],0.2267954,0.26124647,0.09471111,0.07913299,0.23426225,0.24598106,0.12670902,0.00845688,0.23426225,0.24598106,0.12670902,0.00845688,0.23096216,0.25021146,0.1393,0.02
+[H]C#CC([H])([H])OC([H])(C([H])([H])[H])C([H])([H])[H],0.25681797,0.27044402,0.00385926,0.01258541,0.23563814,0.25711807,0.00105919,0.00651088,0.23563814,0.25711807,0.00105919,0.00651088,0.23142153,0.24995054,0.0003,0.0042
+[H]OC1([H])C(=O)C2([H])C([H])(O[H])C12[H],0.16867376,0.24432808,0.00136701,0.09612424,0.16279551,0.22832262,0.00145099,0.00697349,0.16279551,0.22832262,0.00145099,0.00697349,0.16494935,0.24046186,0.0012,0.0733
+[H]C(=O)N([H])C([H])=NC([H])([H])[H],0.18233702,0.21508152,0.00011125,0.00206698,0.17089242,0.20394242,4.62e-06,0.00286869,0.17089242,0.20394242,4.62e-06,0.00286869,0.17526488,0.20604612,0.0002,0.0017
+[H]c1onc(C2([H])C([H])([H])C2([H])[H])c1[H],0.23785388,0.25623194,0.07347277,0.08824905,0.24033424,0.24089546,0.07692989,0.00496348,0.24033424,0.24089546,0.07692989,0.00496348,0.24197593,0.24584196,0.1186,0.0724
+[H]N1C([H])([H])C1([H])C1([H])OC2([H])C([H])([H])C21[H],0.25537968,0.25923281,0.00749368,0.00818792,0.26339635,0.26773796,0.0046622,0.00502825,0.26339635,0.26773796,0.0046622,0.00502825,0.25677856,0.2641174,0.0053,0.0081
+[H]C1([H])C2([H])N3C4([H])C3([H])C2([H])C14[H],0.24624245,0.2519601,0.00087395,0.00285772,0.26531024,0.27764988,0.00251817,0.00084492,0.26531024,0.27764988,0.00251817,0.00084492,0.25641474,0.26503613,0.0019,0.0011
+[H]C([H])([H])C(=O)C1([H])OC([H])([H])C1([H])C([H])([H])[H],0.15945276,0.22475212,0.00021144,0.00254688,0.15334553,0.20653649,0.00021329,0.00141351,0.15334553,0.20653649,0.00021329,0.00141351,0.15653375,0.22414516,0.0001,0.0018
+[H]C(=O)OC([H])([H])C([H])([H])OC([H])([H])[H],0.22002842,0.28323406,0.00190007,0.04116367,0.21369117,0.26880277,0.00208404,0.02257491,0.21369117,0.26880277,0.00208404,0.02257491,0.21231555,0.28658961,0.0018,0.0268
+[H]ON=C1C([H])([H])C2([H])OC1([H])C2([H])[H],0.22771135,0.2462142,0.00837002,0.03170695,0.21797534,0.2372502,0.00408186,0.00374592,0.21797534,0.2372502,0.00408186,0.00374592,0.22631337,0.25261854,0.003,0.0307
+[H]N1C(=O)N([H])C([H])(C([H])([H])C([H])([H])[H])C1([H])[H],0.25346769,0.25613865,0.00344406,0.01069419,0.24944752,0.26343857,0.00142854,0.02516959,0.24944752,0.26343857,0.00142854,0.02516959,0.24852466,0.25742902,0.0019,0.0085
+[H]C#CC#CC1([H])N([H])C1([H])[H],0.19119266,0.20356037,0.00374189,0.03181293,0.16338979,0.17586607,0.00184221,0.01980414,0.16338979,0.17586607,0.00184221,0.01980414,0.16428051,0.17530531,0.0017,0.01
+[H]N=C([H])OC(=O)C1([H])C([H])([H])C1([H])[H],0.21253925,0.23171262,8.165e-05,0.00275926,0.20246685,0.22316352,9.499e-05,0.00198159,0.20246685,0.22316352,9.499e-05,0.00198159,0.20807836,0.22518149,0.0001,0.0019
+[H]C1=C([H])C2(N([H])C2([H])[H])C([H])([H])C1([H])[H],0.23350117,0.25451026,0.19864236,0.07227309,0.22263846,0.25862222,0.18390001,0.00837643,0.22263846,0.25862222,0.18390001,0.00837643,0.23078944,0.25226942,0.2307,0.0853
+[H]C1=C([H])C2([H])C([H])([H])C2(C([H])([H])[H])C1([H])[H],0.24303713,0.26549656,0.12007708,0.02783435,0.23451801,0.25299045,0.11300617,0.04404236,0.23451801,0.25299045,0.11300617,0.04404236,0.23231821,0.26161845,0.125,0.0272
+[H]OC([H])([H])C12OC3([H])C1([H])N([H])C32[H],0.23175543,0.23348978,0.00449508,0.00322528,0.24373574,0.25198091,0.00081449,0.00121019,0.24373574,0.25198091,0.00081449,0.00121019,0.23670608,0.24860551,0.0058,0.0001
+[H]OC1([H])C([H])([H])C([H])=C(C([H])=O)C1([H])[H],0.14381278,0.22630748,0.00030047,0.41075928,0.13505479,0.19731475,0.00021409,0.00268722,0.13505479,0.19731475,0.00021409,0.00268722,0.14194427,0.21207668,0.0003,0.3711
+[H]OC1(C([H])([H])[H])C([H])(C([H])([H])[H])C1([H])C([H])([H])C([H])([H])[H],0.25321327,0.27913521,0.00678868,0.02677282,0.26455722,0.28423195,0.00615147,0.00175334,0.26455722,0.28423195,0.00615147,0.00175334,0.2533719,0.28015481,0.0053,0.011
+[H]C([H])([H])OC(C([H])([H])[H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H],0.26549651,0.2897113,0.00081087,0.01868668,0.27787896,0.30216177,0.00232596,0.01022944,0.27787896,0.30216177,0.00232596,0.01022944,0.27747578,0.29832735,0.0024,0.0135
+[H]C(=O)N([H])C([H])([H])C1(C([H])([H])[H])OC1([H])[H],0.2166328,0.26508229,0.00081629,0.2012261,0.21323541,0.27181579,0.00118114,0.17294741,0.21323541,0.27181579,0.00118114,0.17294741,0.21160262,0.26931008,0.001,0.1676
+[H]C1=C(N([H])[H])C2([H])C([H])([H])C2([H])C1=O,0.15410233,0.18917136,0.00063544,0.2656442,0.14954611,0.18893836,0.00049064,0.1771829,0.14954611,0.18893836,0.00049064,0.1771829,0.15748556,0.18852771,0.001,0.206
+[H]c1nn(C([H])([H])[H])c(=NC([H])([H])[H])o1,0.19587072,0.22860418,0.08515172,0.00575853,0.19118525,0.23454105,0.06873763,9.884e-05,0.19118525,0.23454105,0.06873763,9.884e-05,0.19819279,0.23353094,0.0845,0.0071
+[H]OC12C([H])([H])C1([H])C([H])([H])C2([H])C([H])=O,0.15945317,0.24591403,0.00020192,0.00228364,0.15369544,0.21109938,0.00021725,0.000733,0.15369544,0.21109938,0.00021725,0.000733,0.15456766,0.23418508,0.0002,0.0017
+[H]C1=C([H])C2([H])OC2([H])C2([H])OC12[H],0.21859789,0.22189164,0.00426532,0.02167368,0.21230073,0.2133783,0.00218353,0.00897616,0.21230073,0.2133783,0.00218353,0.00897616,0.22783847,0.23020145,0.0009,0.1149
+[H]OC([H])(C([H])([H])[H])C([H])([H])OC([H])=NC([H])([H])[H],0.2272386,0.26367171,0.00090933,0.31745148,0.21834417,0.26168962,0.00130185,0.30215492,0.21834417,0.26168962,0.00130185,0.30215492,0.21814767,0.25932896,0.0006,0.3199
+[H]N1C2([H])C([H])([H])C(=O)C12C([H])([H])C([H])([H])[H],0.16768847,0.21387247,0.00086916,0.02164624,0.16138081,0.19746749,0.00100185,0.0147848,0.16138081,0.19746749,0.00100185,0.0147848,0.16304206,0.20982395,0.0007,0.0196
+[H]C(=O)C1(C(=O)C([H])([H])[H])OC1([H])[H],0.15747558,0.16358844,0.00052366,0.00039152,0.15063115,0.15874926,0.00060092,0.00030505,0.15063115,0.15874926,0.00060092,0.00030505,0.15386943,0.15992939,0.0003,0.0003
+[H]C1([H])OC2([H])C([H])([H])C3([H])OC2([H])C13[H],0.25352538,0.26419623,0.00193379,0.00149101,0.27504862,0.2793589,0.00483291,0.00010131,0.27504862,0.2793589,0.00483291,0.00010131,0.26890584,0.27721486,0.0015,0.0015
+[H]Oc1c([H])c([H])nn1C([H])([H])[H],0.22465305,0.24138978,0.00042213,0.07214427,0.23157811,0.24728098,0.00042175,0.08444486,0.23157811,0.24728098,0.00042175,0.08444486,0.21840492,0.24165254,0.0007,0.0952
+[H]c1nc([H])n(C([H])([H])C([H])([H])[H])c1C([H])([H])[H],0.23448363,0.24516382,0.11785862,0.0031659,0.23406839,0.23933616,0.13520375,0.00277635,0.23406839,0.23933616,0.13520375,0.00277635,0.23008753,0.23866482,0.1572,0.0147
+[H]Oc1c(C([H])([H])[H])c([H])c([H])n1C([H])([H])[H],0.19415504,0.22209281,0.00131521,0.10006931,0.1959213,0.22496667,0.00140158,0.106981,0.1959213,0.22496667,0.00140158,0.106981,0.18760531,0.21861806,0.0011,0.1201
+[H]c1c(C([H])([H])C([H])([H])[H])c([H])n(C([H])([H])[H])c1[H],0.22698611,0.23953345,0.03262693,0.09885542,0.23369552,0.2382395,0.0753202,0.04583379,0.23369552,0.2382395,0.0753202,0.04583379,0.22629867,0.23313405,0.1024,0.0295
+[H]N([H])C(=O)C([H])([H])C1([H])C([H])([H])OC1([H])[H],0.21571849,0.25925876,0.00020499,0.0305448,0.21339644,0.24683039,0.00055902,0.0023964,0.21339644,0.24683039,0.00055902,0.0023964,0.21233393,0.26379033,0.0002,0.0031
+[H]C([H])([H])C12C(=O)C([H])([H])C1(C([H])([H])[H])C2([H])[H],0.1733073,0.23987097,0.00053339,0.10385552,0.1681837,0.23081541,0.00042974,0.06960886,0.1681837,0.23081541,0.00042974,0.06960886,0.16908732,0.23530593,0.0005,0.083
+[H]N1C2([H])C3([H])N(C([H])([H])C([H])([H])[H])C2([H])C13[H],0.2254991,0.23963194,0.01180194,0.01507066,0.24012673,0.25345064,0.00922487,0.00790645,0.24012673,0.25345064,0.00922487,0.00790645,0.23524713,0.24652182,0.0111,0.0117
+[H]C1([H])C([H])([H])C2([H])C([H])([H])C2([H])C2([H])OC12[H],0.28293364,0.29040677,0.01134961,0.02997292,0.28644101,0.30063288,0.00106776,0.00120695,0.28644101,0.30063288,0.00106776,0.00120695,0.28236712,0.29876467,0.0013,0.0043
+[H]C([H])([H])C([H])([H])OC1([H])C(=O)C([H])([H])C1([H])[H],0.15029918,0.24196719,0.00047854,0.00677452,0.14410456,0.22393089,0.000741,0.00292949,0.14410456,0.22393089,0.000741,0.00292949,0.14737582,0.24241325,0.0004,0.0033
+[H]N=C1OC([H])(C([H])([H])C([H])([H])[H])C1([H])[H],0.25563975,0.27758758,0.00945245,0.2007224,0.24668538,0.28374991,0.00987605,0.13245816,0.24668538,0.28374991,0.00987605,0.13245816,0.24731561,0.28066562,0.0075,0.19
+[H]N([H])C(=O)C#CC(=O)C([H])([H])[H],0.15227187,0.1851118,0.0005357,0.00753631,0.14295094,0.16966311,0.00039206,0.00886997,0.14295094,0.16966311,0.00039206,0.00886997,0.1486841,0.17923381,0.0003,0.0033
+[H]OC1([H])C([H])([H])C2([H])C([H])([H])C([H])([H])C12C([H])([H])[H],0.25545378,0.28578377,0.00222255,0.0089273,0.27029544,0.29258747,0.00139125,0.00425574,0.27029544,0.29258747,0.00139125,0.00425574,0.25630449,0.28700121,0.0014,0.0078
+[H]C1=C([H])C([H])([H])c2onc([H])c21,0.19586213,0.21362073,0.01863574,0.15201105,0.18607062,0.2094494,0.02089416,0.1176627,0.18607062,0.2094494,0.02089416,0.1176627,0.18471313,0.21383697,0.018,0.1855
+[H]OC1([H])C([H])([H])C2([H])N3C1([H])C([H])([H])C32[H],0.25548625,0.26361839,0.00361814,0.00400304,0.25994771,0.27770831,0.00654845,0.00038435,0.25994771,0.27770831,0.00654845,0.00038435,0.26290835,0.26542935,0.0022,0.0031
+[H]C([H])([H])N1C([H])([H])C([H])(OC([H])([H])C([H])([H])[H])C1([H])[H],0.22925194,0.24309428,0.03648964,0.01306369,0.24421867,0.25157179,0.04698606,8.454e-05,0.24421867,0.25157179,0.04698606,8.454e-05,0.2356036,0.25106037,0.0266,0.0173
+[H]C(=NC([H])([H])[H])OC([H])([H])C([H])([H])[H],0.22557143,0.26225905,0.00063931,0.33229561,0.21638954,0.26384497,0.00110244,0.34006228,0.21638954,0.26384497,0.00110244,0.34006228,0.2164278,0.25750252,0.0004,0.3208
+[H]c1oc(N([H])[H])c(C([H])([H])[H])c1[H],0.2036936,0.21593084,0.01504355,0.16514951,0.20691463,0.21366722,0.05915615,0.11707935,0.20691463,0.21366722,0.05915615,0.11707935,0.19606133,0.20808571,0.0157,0.1593
+[H]OC1([H])C2([H])C([H])=C(C([H])([H])[H])C1([H])N2[H],0.20981694,0.24610209,0.03158549,0.04868055,0.20303461,0.23840803,0.03323164,0.07301791,0.20303461,0.23840803,0.03323164,0.07301791,0.20944543,0.24891421,0.0561,0.0143
+[H]C([H])([H])N=C1OC([H])(C([H])([H])[H])C([H])([H])C1([H])[H],0.23274997,0.26497326,0.00518221,0.11083449,0.22096124,0.26683809,0.00511467,0.24321346,0.22096124,0.26683809,0.00511467,0.24321346,0.22477725,0.26621211,0.004,0.2104
+[H]OC12C(=O)N3C([H])([H])C1([H])C32[H],0.18909145,0.22875486,0.00628975,0.02451003,0.18222976,0.22464422,0.00488212,0.01655435,0.18222976,0.22464422,0.00488212,0.01655435,0.18574212,0.23104668,0.0037,0.0214
+[H]C(=O)C([H])(OC([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H],0.15433904,0.24271637,0.00099757,0.00109406,0.14740775,0.21751087,0.00109468,0.00087282,0.14740775,0.21751087,0.00109468,0.00087282,0.1495771,0.23691555,0.0008,0.0004
+[H]c1c([H])n([H])c2c1c([H])c([H])n2[H],0.19793777,0.20811048,0.00073517,1e-08,0.2124611,0.21364041,0.00049965,0.19958725,0.2124611,0.21364041,0.00049965,0.19958725,0.19595108,0.20916614,0.0007,0.0
+[H]C([H])([H])OC1([H])C([H])([H])C([H])([H])C12OC2([H])[H],0.27213764,0.27929648,0.01562957,0.00580264,0.27543357,0.28086775,0.00439535,0.01730588,0.27543357,0.28086775,0.00439535,0.01730588,0.27842024,0.2857407,0.0155,0.0056
+[H]N([H])c1nc(OC([H])([H])[H])nn1[H],0.22150566,0.24144048,0.00703477,0.08912378,0.23134565,0.24704213,0.01988716,0.07337425,0.23134565,0.24704213,0.01988716,0.07337425,0.21991531,0.24296081,0.0054,0.0976
+[H]c1c([H])c(OC([H])([H])[H])n([H])c1[H],0.2009242,0.23069319,0.00143399,0.1616307,0.20575998,0.23417405,0.0023602,0.19069002,0.20575998,0.23417405,0.0023602,0.19069002,0.198733,0.22686461,0.0013,0.188
+[H]C1([H])C(=O)C2([H])C([H])([H])C12C#N,0.17097236,0.24951455,0.00023205,0.09900666,0.16454874,0.22977509,0.00015578,0.066613,0.16454874,0.22977509,0.00015578,0.066613,0.1661731,0.23825323,0.0001,0.0891
+[H]c1nc(=O)c(C([H])([H])[H])c([H])n1[H],0.16632022,0.17036774,3e-08,0.00077993,0.16175338,0.17104633,0.00010569,0.00077155,0.16175338,0.17104633,0.00010569,0.00077155,0.16924902,0.18413249,0.0001,0.0021
+[H]N=C1N([H])C(=O)N([H])C1([H])C([H])([H])[H],0.23289383,0.24242706,0.0074564,0.14280288,0.22292625,0.23950508,0.00571408,0.08492005,0.22292625,0.23950508,0.00571408,0.08492005,0.22949954,0.24365905,0.0061,0.132
+[H]N([H])c1nnoc1C([H])([H])[H],0.19161798,0.22255139,0.09761864,0.01059286,0.18564234,0.20899511,0.08297627,0.01629957,0.18564234,0.20899511,0.08297627,0.01629957,0.18927005,0.21104035,0.1028,0.014
+[H]OC1([H])C([H])([H])C2(C([H])([H])[H])C([H])([H])C1([H])C2([H])[H],0.26293575,0.30548582,0.00296949,0.02020869,0.28021989,0.30544738,0.00128628,0.01226522,0.28021989,0.30544738,0.00128628,0.01226522,0.26343386,0.30801815,0.0018,0.0137
+[H]C1=NC2([H])C([H])(O1)C2([H])C([H])([H])[H],0.23079087,0.2450078,0.01933495,0.04550162,0.22575993,0.23896025,0.00917242,0.05273294,0.22575993,0.23896025,0.00917242,0.05273294,0.22838971,0.23889266,0.009,0.0572
+[H]N1C2([H])C(=O)C1(C#N)C2([H])[H],0.19537566,0.24129135,7.795e-05,0.08950789,0.18839288,0.23210068,3.193e-05,0.01320055,0.18839288,0.23210068,3.193e-05,0.01320055,0.18673435,0.23999147,0.0,0.014
+[H]OC1(C([H])([H])C#N)C([H])([H])C1([H])C([H])([H])[H],0.27382713,0.29155491,0.0125758,0.00704386,0.26394227,0.28003094,0.00224817,0.0297136,0.26394227,0.28003094,0.00224817,0.0297136,0.27156649,0.28117276,0.005,0.0011
+[H]C#CC1([H])N(C([H])([H])C#N)C1([H])[H],0.23800481,0.25780911,0.02558775,0.06320414,0.21738261,0.23945274,0.01584296,0.02743438,0.21738261,0.23945274,0.01584296,0.02743438,0.21983446,0.23836347,0.0129,0.0144
+[H]C([H])([H])C12N3C([H])(C1([H])[H])C3([H])C2([H])[H],0.263057,0.28180802,0.01903867,0.00549398,0.28053721,0.29915921,0.02110318,0.03600343,0.28053721,0.29915921,0.02110318,0.03600343,0.27679959,0.29167205,0.0168,0.033
+[H]C([H])([H])C12N3C([H])([H])C1([H])C3([H])C2([H])[H],0.25678673,0.26202786,0.01950713,0.0151821,0.27832454,0.28430731,0.02130209,0.0055971,0.27832454,0.28430731,0.02130209,0.0055971,0.27275349,0.27654602,0.0016,0.0215
+[H]OC([H])([H])C1([H])C2([H])N3C([H])([H])C3([H])C21[H],0.23722676,0.25539392,0.01542407,0.00818708,0.24745768,0.26183405,0.02021071,0.00426488,0.24745768,0.26183405,0.02021071,0.00426488,0.24052066,0.25935836,0.0111,0.0044
+[H]c1noc(=O)c(=O)n1[H],0.16411682,0.19419669,2.095e-05,0.16343629,0.15558751,0.18432896,0.00024423,2.881e-05,0.15558751,0.18432896,0.00024423,2.881e-05,0.16001759,0.1878699,0.0001,0.0
+[H]C(=O)C12N3C([H])([H])C1([H])C3([H])C2([H])[H],0.15171831,0.19380609,0.00020563,0.01318413,0.14565136,0.17541023,0.00022585,0.01246592,0.14565136,0.17541023,0.00022585,0.01246592,0.14731335,0.19516832,0.0002,0.0158
+[H]OC1([H])C2([H])OC2([H])C1(C([H])([H])[H])C([H])([H])[H],0.26433964,0.28488019,0.00459204,0.01158508,0.27653298,0.29567665,0.0017157,0.00323194,0.27653298,0.29567665,0.0017157,0.00323194,0.26863389,0.29349849,0.003,0.0061
+[H]C#CC1([H])N([H])C1([H])C([H])([H])[H],0.24697997,0.26448242,0.003444,0.00890972,0.23184333,0.24672444,0.00285088,0.02149553,0.23184333,0.24672444,0.00285088,0.02149553,0.22825741,0.24141734,0.0027,0.0118
+[H]OC1([H])C([H])([H])OC([H])([H])C([H])([H])C1([H])C([H])([H])[H],0.26769324,0.28300018,0.00422334,0.02917156,0.27853454,0.29589799,0.00327266,0.01263854,0.27853454,0.29589799,0.00327266,0.01263854,0.27362445,0.28955161,0.0034,0.0204
+[H]ON=C1C([H])([H])N(C([H])([H])[H])C1([H])[H],0.2096469,0.23269762,0.00262301,0.00254242,0.19357293,0.22247277,0.00158597,0.00345945,0.19357293,0.22247277,0.00158597,0.00345945,0.21230085,0.22843748,0.0049,0.0039
+[H]C1=C([H])C2([H])C([H])([H])C2([H])C1([H])C([H])([H])[H],0.24128423,0.27001521,0.12557286,0.02598899,0.23387708,0.25883901,0.12872553,0.03103661,0.23387708,0.25883901,0.12872553,0.03103661,0.23081884,0.26499571,0.1361,0.0087
+[H]C1([H])N2C3([H])C([H])([H])N4C1([H])C2([H])C43[H],0.19874875,0.20217247,0.0008632,0.00050609,0.21880685,0.2286954,0.00028625,0.00059926,0.21880685,0.2286954,0.00028625,0.00059926,0.21485861,0.21891206,0.0014,0.0005
+[H]C1=C([H])C2([H])C3([H])OC1([H])OC32[H],0.20325253,0.23720876,0.00545386,0.12776131,0.20342863,0.2370616,0.00501784,0.13106342,0.20342863,0.2370616,0.00501784,0.13106342,0.21210976,0.23350889,0.0033,0.1366
+[H]C([H])([H])C1([H])C([H])([H])C2(C([H])([H])[H])C([H])([H])OC12[H],0.24771284,0.26337237,0.00441475,0.02486877,0.26560313,0.27723558,0.0013941,0.02866063,0.26560313,0.27723558,0.0013941,0.02866063,0.25812359,0.27605726,0.0016,0.0309
+[H]OC([H])(C#N)C(=O)OC([H])([H])[H],0.23141192,0.28534226,0.00377803,0.0206669,0.22491753,0.24948423,0.00571488,0.0046256,0.22491753,0.24948423,0.00571488,0.0046256,0.22578786,0.26937623,0.0039,0.0006
+[H]N(c1nnn([H])n1)C([H])([H])[H],0.19421521,0.22481723,0.04628482,0.0088072,0.19178254,0.2143096,0.04418838,0.01056497,0.19178254,0.2143096,0.04418838,0.01056497,0.20016255,0.21967277,0.0612,0.0089
+[H]OC([H])([H])C1([H])C([H])([H])C2(C([H])([H])[H])OC12[H],0.26570446,0.27656222,0.00073741,0.00636117,0.27866765,0.29288809,0.00112786,0.02887177,0.27866765,0.29288809,0.00112786,0.02887177,0.262901,0.28803386,0.0002,0.0077
+[H]OC1([H])C([H])([H])C1(C#N)O[H],0.25441012,0.26423455,0.00929231,0.00253968,0.23676212,0.24821775,0.00338225,0.00064514,0.23676212,0.24821775,0.00338225,0.00064514,0.24051331,0.25590393,0.0025,0.0038
+[H]OC1([H])C([H])([H])C([H])=C2C([H])([H])C([H])([H])C21[H],0.24191519,0.25749014,0.12782312,0.10221718,0.23424183,0.24455285,0.13684056,0.0869365,0.23424183,0.24455285,0.13684056,0.0869365,0.23216386,0.2586638,0.1808,0.0336
+[H]OC([H])([H])C(=O)C([H])([H])OC([H])([H])C([H])([H])[H],0.17035628,0.2510516,5.949e-05,0.01104986,0.16447968,0.22432645,3.662e-05,0.01016673,0.16447968,0.22432645,3.662e-05,0.01016673,0.16561818,0.2480359,0.0,0.0146
+[H]C([H])([H])C1([H])OC2([H])C([H])([H])N3C1([H])C32[H],0.25376064,0.26426778,0.01467935,0.00893032,0.26543219,0.27922788,0.02193361,0.00212384,0.26543219,0.27922788,0.02193361,0.00212384,0.26287527,0.27272042,0.0147,0.0085
+[H]N1C2([H])C([H])([H])C([H])([H])C3(OC3([H])[H])C12[H],0.24832812,0.28737464,0.00548146,0.00319983,0.25737795,0.28956217,0.0038426,0.00278163,0.25737795,0.28956217,0.0038426,0.00278163,0.24933682,0.29508606,0.0042,0.0088
+[H]C1([H])N2C1([H])C1([H])C([H])(C#N)C21[H],0.23962135,0.25286672,0.03200112,0.00624839,0.22916171,0.24257126,0.02456198,0.00227427,0.22916171,0.24257126,0.02456198,0.00227427,0.23895514,0.25275084,0.0194,0.0123
+[H]C([H])([H])C12N3C([H])([H])C([H])(C1([H])[H])C32[H],0.26157317,0.2644339,0.0014015,0.00164378,0.28193382,0.28353245,0.00124189,0.00107314,0.28193382,0.28353245,0.00124189,0.00107314,0.27261017,0.27395887,0.0022,0.0023
+[H]C([H])([H])OC1([H])C([H])([H])C1([H])C([H])([H])C#N,0.27717085,0.29709844,0.01374631,0.01033149,0.28060535,0.28590754,0.00423063,0.00646515,0.28060535,0.28590754,0.00423063,0.00646515,0.28045983,0.28229729,0.0119,0.0005
+[H]OC1([H])C(=O)C([H])(C([H])([H])[H])C([H])([H])C1([H])[H],0.164342,0.23856249,9.929e-05,0.01737959,0.16078938,0.21040406,7.753e-05,0.01358531,0.16078938,0.21040406,7.753e-05,0.01358531,0.16223725,0.23415935,0.0001,0.0152
+[H]OC1([H])C([H])(C([H])([H])[H])C1([H])C([H])([H])C#N,0.26032488,0.28871966,0.00130418,0.00113961,0.27052057,0.28596975,0.00085898,0.0004179,0.27052057,0.28596975,0.00085898,0.0004179,0.25877772,0.28228994,0.0007,0.0002
+[H]C([H])([H])C12C(=O)OC1([H])C([H])([H])C2([H])[H],0.22278296,0.27701422,0.002333,0.06098587,0.21569883,0.27633853,0.0028896,0.0034353,0.21569883,0.27633853,0.0028896,0.0034353,0.21613748,0.28220542,0.002,0.011
+[H]C1=C([H])C([H])([H])N(C(=O)N([H])[H])C1([H])[H],0.22850426,0.24090375,0.03570962,0.02165273,0.20930079,0.23838458,0.03488757,0.00155758,0.20930079,0.23838458,0.03488757,0.00155758,0.22732765,0.24542302,0.0576,0.0227
+[H]C([H])([H])C1([H])N2C([H])([H])C3([H])OC1([H])C23[H],0.22279102,0.23827153,0.00053166,0.00828343,0.23701739,0.25796126,0.00070382,0.00829108,0.23701739,0.25796126,0.00070382,0.00829108,0.23783428,0.25160058,0.0007,0.0078
+[H]c1nn([H])c(C#N)c1N([H])[H],0.18752137,0.21516765,0.14390807,0.0020246,0.18219841,0.19375809,0.16398071,0.00062699,0.18219841,0.19375809,0.16398071,0.00062699,0.18554734,0.2017391,0.1902,0.0006
+[H]C(=O)C1(C([H])([H])[H])N2C([H])([H])C([H])([H])C21[H],0.16537721,0.21567361,0.00040564,0.02738652,0.15947255,0.19350591,0.00076754,0.02250476,0.15947255,0.19350591,0.00076754,0.02250476,0.16046225,0.21050381,0.0004,0.032
+[H]OC([H])([H])C1([H])C([H])(O[H])C1([H])OC([H])([H])[H],0.25520339,0.27122546,0.00362968,0.00233056,0.26270795,0.27664852,0.00201581,0.00348532,0.26270795,0.27664852,0.00201581,0.00348532,0.25766789,0.27205893,0.0018,0.0018
+[H]C1([H])C2([H])C1([H])C1([H])C([H])([H])C21[H],0.24304078,0.25390162,6.222e-05,0.0078289,0.24693367,0.25613249,1.722e-05,1e-08,0.24693367,0.25613249,1.722e-05,1e-08,0.2422295,0.24586769,0.0,0.0
+[H]C#CC1([H])N(C([H])([H])[H])C1([H])C#C[H],0.22789536,0.23281,0.00582072,0.15131373,0.21119085,0.21261842,0.00309162,0.11577955,0.21119085,0.21261842,0.00309162,0.11577955,0.21452419,0.21983446,0.0023,0.096
+[H]C#CC1(C#N)N(C([H])([H])[H])C1([H])[H],0.23214099,0.24528714,0.03281957,0.06433176,0.20892895,0.22626244,0.01516643,0.0501345,0.20892895,0.22626244,0.01516643,0.0501345,0.21479246,0.23206097,0.0139,0.0486
+[H]N1C2([H])C3([H])N([H])C2([H])C13[H],0.22601614,0.24151047,0.01139306,0.01420606,0.24125676,0.25524332,0.00248728,0.00456764,0.24125676,0.25524332,0.00248728,0.00456764,0.23157955,0.24400817,0.0087,0.013
+[H]C([H])([H])C12OC([H])([H])C1(C([H])([H])[H])C([H])([H])C2([H])[H],0.25497384,0.25866582,0.00747055,0.00165146,0.26774975,0.27255406,0.00321843,0.00056895,0.26774975,0.27255406,0.00321843,0.00056895,0.26682215,0.27128719,0.0051,0.001
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+[H]N=C(N([H])C([H])=O)N([H])C([H])=O,0.18487733,0.20599536,3.82e-06,0.00335801,0.17129608,0.19894193,6.157e-05,0.00390596,0.17129608,0.19894193,6.157e-05,0.00390596,0.17849515,0.20177952,0.0,0.0033
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+[H]c1nc2nn([H])nc2n1[H],0.20908147,0.22332878,0.19798245,0.13995976,0.20300398,0.21623966,2.075e-05,0.25980907,0.20300398,0.21623966,2.075e-05,0.25980907,0.21144827,0.21228615,0.2785,0.0
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+[H]C(=O)c1c(C([H])([H])[H])nnn1[H],0.20460995,0.2165704,0.24071785,0.11253356,0.14087403,0.16889923,0.00010978,0.001761,0.14087403,0.16889923,0.00010978,0.001761,0.14645709,0.18746198,0.0002,0.0029
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+[H]Oc1c(N([H])[H])c([H])n([H])c1O[H],0.1849462,0.20114423,0.00104346,0.00171734,0.19023458,0.20922399,0.0029722,0.00178789,0.19023458,0.20922399,0.0029722,0.00178789,0.18088018,0.19600253,0.0013,0.0009
+[H]C([H])([H])C([H])([H])C1([H])C([H])([H])C2(C([H])([H])C2([H])[H])C1([H])[H],0.29601732,0.30081312,0.0203586,0.00244265,0.30439694,0.31031815,0.00852158,0.00258991,0.30439694,0.31031815,0.00852158,0.00258991,0.29584309,0.30064623,0.0208,0.0015
+[H]c1c(N([H])[H])nn([H])c1C#N,0.184897,0.2310991,0.06566998,0.001316,0.17413729,0.21183611,0.05428432,4.884e-05,0.17413729,0.21183611,0.05428432,4.884e-05,0.18605081,0.21976097,0.0696,0.2706
+[H]C(=O)C12C(=O)C([H])(N1[H])C2([H])[H],0.15157663,0.19310425,0.00171081,0.0009153,0.14591901,0.1860945,0.00139651,0.00048606,0.14591901,0.1860945,0.00139651,0.00048606,0.14718105,0.18608756,0.0009,0.0002
+[H]C(=O)OC1([H])C([H])([H])C([H])([H])C1([H])[H],0.21926099,0.28689032,0.00111012,0.23576542,0.2138158,0.28799478,0.00130358,0.14330138,0.2138158,0.28799478,0.00130358,0.14330138,0.21146664,0.28840503,0.0011,0.1816
+[H]C([H])(C#N)N1C([H])(C([H])([H])[H])C1([H])C([H])([H])[H],0.24499254,0.26366142,0.01877799,0.01020274,0.23431242,0.24784833,0.00146346,0.01049938,0.23431242,0.24784833,0.00146346,0.01049938,0.24879661,0.25643312,0.0041,0.0188
+[H]OC1([H])C(=O)C2([H])OC12[H],0.1526721,0.21974361,0.00012991,0.00327255,0.14425309,0.2051835,0.00024888,0.00520513,0.14425309,0.2051835,0.00024888,0.00520513,0.1484048,0.22086345,0.0002,0.0073
+[H]OC1([H])C([H])([H])C2([H])C(=O)C1([H])C2([H])[H],0.173678,0.26337692,0.00010667,0.00453362,0.16815828,0.24415898,0.00016159,0.0023448,0.16815828,0.24415898,0.00016159,0.0023448,0.16888152,0.26164785,0.0001,0.0019
+[H]C12OC([H])(C(=O)C1=O)C2([H])[H],0.09737077,0.19760769,0.00136058,0.02476271,0.08910681,0.1717118,0.0003693,3.199e-05,0.08910681,0.1717118,0.0003693,3.199e-05,0.09605171,0.17344579,0.0003,0.0
+[H]C([H])([H])C1([H])OC23C([H])([H])N(C2([H])[H])C13[H],0.20560444,0.22697432,0.02124611,0.00190177,0.21975978,0.2503209,0.01112073,0.00513226,0.21975978,0.2503209,0.01112073,0.00513226,0.21442864,0.25272879,0.0182,0.0015
+[H]C1([H])OC2([H])C3([H])OC2([H])C1([H])C3([H])[H],0.2620774,0.26539498,0.00109899,0.00551775,0.28197159,0.28349767,0.00063688,0.0108829,0.28197159,0.28349767,0.00063688,0.0108829,0.27455054,0.27491068,0.0022,0.0049
+[H]c1noc(N([H])C([H])([H])[H])c1[H],0.21262411,0.21627912,0.25819473,0.00476099,0.21631949,0.22571356,0.23555852,0.00078681,0.21631949,0.22571356,0.23555852,0.00078681,0.21156587,0.21320489,0.233,0.0029
+[H]C([H])([H])C1([H])C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],0.30256507,0.30577455,0.01258345,0.00971184,0.31018795,0.31269864,0.01264986,0.00371464,0.31018795,0.31269864,0.01264986,0.00371464,0.30289896,0.30567721,0.0119,0.0067
+[H]OC([H])([H])C([H])([H])N([H])C([H])=O,0.21749815,0.26635522,0.00091365,0.21068753,0.21370759,0.27226646,0.00125204,0.13673898,0.21370759,0.27226646,0.00125204,0.13673898,0.21228615,0.26874782,0.0011,0.1523
+[H]C(=O)C1(C#N)N(C([H])([H])[H])C1([H])[H],0.15215477,0.19940168,0.00459139,0.06660501,0.14628775,0.18519081,0.00600645,0.04124923,0.14628775,0.18519081,0.00600645,0.04124923,0.14917654,0.19657582,0.003,0.051
+[H]C#CC([H])([H])N1C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],0.24501226,0.25640131,0.0358755,0.00479594,0.22868209,0.24397872,0.02291487,0.01246406,0.22868209,0.24397872,0.02291487,0.01246406,0.23249093,0.24568394,0.0028,0.0175
+[H]C#Cc1nc([H])c([H])n1[H],0.20774215,0.23370231,0.37880322,4.529e-05,0.20042036,0.21074951,0.37787831,0.00168492,0.20042036,0.21074951,0.37787831,0.00168492,0.19704253,0.21213916,0.3687,0.0
+[H]C([H])([H])C([H])([H])OC([H])([H])C(F)(F)F,0.28329653,0.32683765,0.04390923,0.00094433,0.29346978,0.33023855,0.05400641,0.00036447,0.29346978,0.33023855,0.05400641,0.00036447,0.28681746,0.32528298,0.0434,0.0
+[H]OC1([H])C2=NC([H])([H])C3([H])N2C13[H],0.16119646,0.18530529,0.00193391,0.02306221,0.15779972,0.18235249,0.00449095,0.01761856,0.15779972,0.18235249,0.00449095,0.01761856,0.1594737,0.18907895,0.0069,0.0199
+[H]C#Cc1nc([H])c([H])o1,0.20874322,0.22375571,0.36510303,0.00240767,0.19711391,0.20717048,0.35353625,0.00123835,0.19711391,0.20717048,0.35353625,0.00123835,0.19429736,0.21056996,0.3397,0.0002
+[H]C(=O)C12N(C1([H])[H])C1([H])C([H])([H])C12[H],0.14859516,0.18432187,0.0019024,0.05489134,0.14410194,0.17617906,0.0015613,0.04773103,0.14410194,0.17617906,0.0015613,0.04773103,0.14604549,0.1823722,0.0014,0.0527
+[H]OC([H])([H])C([H])(O[H])C([H])([H])C([H])=O,0.16449299,0.27128787,0.00014564,0.00066486,0.15853798,0.2266239,0.00019174,0.01028953,0.15853798,0.2266239,0.00019174,0.01028953,0.15892613,0.26429747,0.0001,0.0084
+[H]C([H])([H])N1C([H])([H])C1([H])C([H])([H])[H],0.25265776,0.27702956,0.01928799,0.01823087,0.25950954,0.28777581,0.02094866,0.02026439,0.25950954,0.28777581,0.02094866,0.02026439,0.25717545,0.27916993,0.0143,0.0194
+[H]c1nc(OC([H])([H])C([H])([H])[H])oc1[H],0.2432601,0.25938118,0.27220345,0.0001368,0.23877866,0.26058521,0.25336599,6.99e-05,0.23877866,0.26058521,0.25336599,6.99e-05,0.23387271,0.25786634,0.2394,0.0002
+[H]OC([H])([H])C1=C([H])C([H])([H])C([H])([H])C1([H])[H],0.25903977,0.26650395,0.0041685,0.00635806,0.25748352,0.25825004,0.3248889,0.03552382,0.25748352,0.25825004,0.3248889,0.03552382,0.24894361,0.25392314,0.0054,0.3284
+[H]OC1([H])C([H])([H])C1(C([H])=O)C([H])([H])[H],0.16713476,0.25749067,0.00017612,0.12644693,0.16240918,0.23376326,8.664e-05,0.02742975,0.16240918,0.23376326,8.664e-05,0.02742975,0.16243202,0.24942502,0.0002,0.1185
+[H]OC1([H])C([H])([H])OC1([H])C1([H])C([H])([H])C1([H])[H],0.25814442,0.26024828,0.00974839,0.00286344,0.26810817,0.2736001,0.00941787,0.00366344,0.26810817,0.2736001,0.00941787,0.00366344,0.26035795,0.26748364,0.0023,0.0064
+[H]C#CC([H])([H])C(=N[H])OC([H])=O,0.2112976,0.23459095,0.00146076,0.00485953,0.20234159,0.2231092,0.00185553,0.00262024,0.20234159,0.2231092,0.00185553,0.00262024,0.20337444,0.2275114,0.0014,0.0031
+[H]C([H])([H])OC([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],0.26830365,0.30817278,0.03653435,0.00611412,0.28163566,0.30842061,0.03981556,0.01020734,0.28163566,0.30842061,0.03981556,0.01020734,0.27478573,0.31250524,0.0367,0.0075
+[H]c1oc([H])c(C([H])([H])C#N)c1[H],0.24644909,0.24786158,0.14851364,0.00589113,0.23849487,0.24986703,0.11395022,0.01373269,0.23849487,0.24986703,0.11395022,0.01373269,0.23098788,0.25253401,0.1357,0.0046
+[H]N1C([H])(C(=O)OC([H])([H])[H])C1([H])C([H])([H])[H],0.21583875,0.26107636,0.0026779,0.00699647,0.20766436,0.23994981,0.00527876,0.03606364,0.20766436,0.23994981,0.00527876,0.03606364,0.21149237,0.2561575,0.0028,0.0595
+[H]C(=O)C([H])([H])C#CC#CC([H])([H])[H],0.16382264,0.20018931,0.00187617,0.00021175,0.1560345,0.16983459,0.0060099,0.00022065,0.1560345,0.16983459,0.0060099,0.00022065,0.15740839,0.17122981,0.0024,0.0001
+[H]C([H])([H])C1([H])C2([H])N3C([H])([H])C3(C([H])([H])[H])C21[H],0.24332838,0.25010593,0.00685036,0.01145061,0.25323055,0.26432343,0.01659756,0.00355607,0.25323055,0.26432343,0.01659756,0.00355607,0.24853936,0.25787737,0.0094,0.0083
+[H]C1=NC([H])([H])C2(C([H])([H])[H])C([H])([H])C2([H])O1,0.23228138,0.25471068,0.00566861,0.0696317,0.22235159,0.25072787,0.00547738,0.04840322,0.22235159,0.25072787,0.00547738,0.04840322,0.22370049,0.25303748,0.0045,0.0572
+[H]OC1([H])C([H])(C#N)C1([H])OC([H])([H])[H],0.25202936,0.27477505,0.00124862,0.00205845,0.24072731,0.25756967,0.00045297,0.03365932,0.24072731,0.25756967,0.00045297,0.03365932,0.24742586,0.26086141,0.0012,0.0017
+[H]OC1([H])C([H])([H])C([H])(O[H])C1([H])C([H])([H])C([H])([H])[H],0.26181207,0.26988482,0.00525104,0.01902022,0.26642165,0.27339565,0.01216368,0.00100986,0.26642165,0.27339565,0.01216368,0.00100986,0.26216969,0.27141949,0.003,0.0144
+[H]N([H])C1(C#N)C2([H])OC([H])([H])C21[H],0.24016749,0.25889791,0.00366956,0.0097823,0.23144733,0.24945064,0.00084668,0.0154024,0.23144733,0.24945064,0.00084668,0.0154024,0.23783061,0.25459198,0.0013,0.0072
+[H]C1=C(C([H])([H])[H])C(=O)N([H])C1=O,0.14074257,0.1722014,1.295e-05,1.46e-06,0.13239645,0.16080234,9.614e-05,4.08e-06,0.13239645,0.16080234,9.614e-05,4.08e-06,0.14506796,0.1729901,0.0,0.0
+[H]c1c(N([H])[H])oc(=O)n1[H],0.20718222,0.21684334,0.00531615,0.00891012,0.21521332,0.22357241,0.03238043,0.00649982,0.21521332,0.22357241,0.03238043,0.00649982,0.20088284,0.21107343,0.0071,0.0057
+[H]N=C1OC([H])([H])C([H])(C([H])([H])C([H])([H])[H])C1([H])[H],0.25015112,0.27788903,0.0087024,0.239277,0.24177656,0.28308608,0.00861617,0.15824748,0.24177656,0.28308608,0.00861617,0.15824748,0.24310046,0.27906335,0.0065,0.2309
+[H]OC([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])(O[H])C([H])([H])[H],0.26456257,0.26754935,0.00051978,0.01394195,0.27713878,0.28064956,0.00106652,0.0061906,0.27713878,0.28064956,0.00106652,0.0061906,0.26158905,0.26940195,0.0001,0.0096
+[H]OC1([H])C([H])([H])C([H])=C2C([H])([H])OC21[H],0.21995997,0.24216062,0.00521018,0.11816933,0.21652951,0.2321256,0.02582742,0.05800774,0.21652951,0.2321256,0.02582742,0.05800774,0.22621047,0.24184731,0.1128,0.035
+[H]C(=O)C#CC([H])([H])C([H])([H])OC([H])([H])[H],0.14894478,0.20736652,0.00023209,0.00010791,0.13957323,0.17669621,0.00018118,3.845e-05,0.13957323,0.17669621,0.00018118,3.845e-05,0.14461595,0.17841062,0.0003,0.0001
+[H]C(=O)c1oc([H])c(C([H])([H])[H])c1[H],0.14775342,0.1889155,0.0001803,0.32879185,0.13768347,0.18643374,0.00012329,0.31649172,0.13768347,0.18643374,0.00012329,0.31649172,0.14423375,0.18462126,0.0002,0.3439
+[H]N([H])C1(C#N)C([H])([H])C([H])([H])C1([H])C([H])([H])[H],0.24752826,0.28397636,0.01968066,0.03231051,0.24249204,0.25705638,0.00408165,0.02670627,0.24249204,0.25705638,0.00408165,0.02670627,0.2436958,0.27213978,0.0128,0.0266
+[H]OC([H])([H])C1([H])OC([H])([H])C1([H])OC([H])([H])[H],0.25602897,0.26916097,0.00021914,0.01008115,0.26389141,0.28008606,0.00316181,0.01243594,0.26389141,0.28008606,0.00316181,0.01243594,0.26095696,0.27483718,0.0005,0.0106
+[H]C(=O)C1([H])C([H])([H])C([H])=C(C([H])([H])[H])C1([H])[H],0.16370662,0.24758888,4.475e-05,0.01198416,0.15754386,0.20108941,4.744e-05,0.00146677,0.15754386,0.20108941,4.744e-05,0.00146677,0.15845207,0.22843748,0.0001,0.0116
+[H]N=C(C#N)N(C([H])=O)C([H])([H])[H],0.17433599,0.1943666,0.00026275,0.2391678,0.16008917,0.19053119,7.945e-05,0.15782406,0.16008917,0.19053119,7.945e-05,0.15782406,0.17092111,0.19325,0.0001,0.1753
+[H]C([H])([H])C([H])([H])C([H])([H])OC([H])([H])C([H])([H])C([H])([H])[H],0.26886194,0.30193691,0.03666208,2e-08,0.28455513,0.30106858,0.0469227,1.45e-06,0.28455513,0.30106858,0.0469227,1.45e-06,0.27557584,0.30478788,0.037,0.0
+[H]C([H])([H])C([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C1([H])C([H])([H])[H],0.31759937,0.32965765,0.01145077,0.01877835,0.32244468,0.32778983,0.00731992,0.00598805,0.32244468,0.32778983,0.00731992,0.00598805,0.31541578,0.32242756,0.0085,0.0084
+[H]C([H])([H])OC1(C([H])([H])[H])C([H])([H])N(C([H])([H])[H])C1([H])[H],0.2261613,0.24143262,0.04340794,0.02952394,0.24031017,0.24999713,0.05418047,0.00282262,0.24031017,0.24999713,0.05418047,0.00282262,0.23386903,0.24918983,0.0298,0.0296
+[H]C1=NC([H])([H])C([H])([H])C2(O1)C([H])([H])C2([H])[H],0.22798181,0.26064067,0.01578978,0.11776469,0.21835187,0.26125909,0.01305726,0.11844102,0.21835187,0.26125909,0.01305726,0.11844102,0.21999249,0.26021462,0.0103,0.1202
+[H]C1([H])OC1([H])C12OC([H])(C1([H])[H])C2([H])[H],0.26682059,0.26846263,0.00028419,0.00063184,0.27528614,0.2944673,0.00094236,0.00933774,0.27528614,0.2944673,0.00094236,0.00933774,0.27685104,0.29101056,0.0008,0.0031
+[H]C#CC1([H])C([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])[H],0.25219859,0.26892129,0.00085719,0.03940025,0.23305256,0.24847892,0.00076914,0.02279631,0.23305256,0.24847892,0.00076914,0.02279631,0.22747832,0.24206781,0.0004,0.0206
+[H]N=C1N(C([H])=O)C([H])([H])C1([H])C([H])([H])[H],0.1846098,0.21924505,0.00407094,0.23576983,0.17765839,0.21400721,0.00397265,0.00290847,0.17765839,0.21400721,0.00397265,0.00290847,0.18165559,0.21988224,0.0037,0.0078
+[H]C#CC([H])(O[H])C([H])(C#N)N([H])[H],0.26070299,0.26391111,0.02001914,0.00430623,0.24078895,0.25219296,0.00045796,0.00907131,0.24078895,0.25219296,0.00045796,0.00907131,0.23481716,0.24816819,0.0001,0.0025
+[H]C([H])([H])OC([H])([H])C([H])([H])OC1([H])C([H])([H])C1([H])[H],0.27411655,0.27810084,0.04412894,0.03791768,0.2835764,0.28863363,0.03429372,0.05418377,0.2835764,0.28863363,0.03429372,0.05418377,0.27884286,0.28206577,0.0422,0.0352
+[H]OC1([H])c2c([H])nnn2C1([H])[H],0.22168789,0.23890609,0.00535462,0.03952936,0.2103047,0.24292377,0.00726943,0.01060068,0.2103047,0.24292377,0.00726943,0.01060068,0.21696434,0.24289467,0.0086,0.1097
+[H]C([H])([H])C([H])([H])C1([H])C([H])([H])C1(C#N)C([H])([H])[H],0.28965165,0.30132971,0.00049109,0.03307695,0.26478389,0.28265598,0.00067344,0.06692315,0.26478389,0.28265598,0.00067344,0.06692315,0.26338976,0.28002251,0.0003,0.0624
+[H]C(=O)C12C([H])([H])C3([H])OC1([H])C32[H],0.15913364,0.20882501,0.00093205,0.13183837,0.15478538,0.20351961,0.0004903,0.07456002,0.15478538,0.20351961,0.0004903,0.07456002,0.15587226,0.2166336,0.0005,0.1197
+[H]C#CC([H])([H])c1nc([H])nn1[H],0.24413978,0.27078257,0.00580118,0.00043954,0.23615613,0.24882988,0.00574239,0.00052431,0.23615613,0.24882988,0.00574239,0.00052431,0.24210088,0.24494895,0.0003,0.0053
+[H]C1=C(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])C1=O,0.14614919,0.23426747,0.00029439,0.44937062,0.14073439,0.22418361,0.00020563,0.37363566,0.14073439,0.22418361,0.00020563,0.37363566,0.14900381,0.22400919,0.0003,0.4072
+[H]C1([H])OC([H])([H])C2(OC([H])([H])C2([H])[H])C1([H])[H],0.26250014,0.26842445,0.0023979,0.01193838,0.27397733,0.28045653,0.00279531,0.01143839,0.27397733,0.28045653,0.00279531,0.01143839,0.27218755,0.27829529,0.0023,0.0102
+[H]OC12C([H])([H])C([H])(C1([H])[H])C2([H])C([H])=O,0.15494037,0.25854951,0.00030598,0.00317064,0.15038022,0.22448221,0.00024638,0.0016809,0.15038022,0.22448221,0.00024638,0.0016809,0.15096255,0.25015266,0.0002,0.0019
+[H]OC1(C([H])([H])[H])C([H])(C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H],0.24875059,0.26994336,0.00650727,0.02155722,0.26234936,0.28056624,0.00329688,0.01599182,0.26234936,0.28056624,0.00329688,0.01599182,0.25041358,0.2725477,0.0032,0.0215
+[H]OC1([H])C([H])([H])C(O[H])(C([H])([H])C([H])([H])[H])C1([H])[H],0.2627683,0.26775246,0.00278537,0.0218998,0.27452519,0.27660435,0.01185627,0.00226822,0.27452519,0.27660435,0.01185627,0.00226822,0.26262538,0.26871474,0.002,0.0146
+[H]C(=O)C1([H])N([H])C2([H])C([H])([H])OC12[H],0.15428192,0.21423286,0.00023341,0.00494106,0.1483397,0.18819339,0.00025751,0.00241825,0.1483397,0.18819339,0.00025751,0.00241825,0.14998135,0.20727722,0.0002,0.004
+[H]c1nc([H])c(C([H])([H])[H])nc1N([H])[H],0.16213833,0.16383986,0.03755163,0.08910755,0.15733593,0.1703067,0.00524025,0.11397311,0.15733593,0.1703067,0.00524025,0.11397311,0.16307513,0.16950994,0.0058,0.1397
+[H]C1([H])C([H])([H])C2(C1([H])[H])C([H])([H])C([H])([H])C2([H])[H],0.29589811,0.30398546,0.0020064,0.0067211,0.3080244,0.32056235,0.00745179,0.00011873,0.3080244,0.32056235,0.00745179,0.00011873,0.29865809,0.3075551,0.0025,0.0038
+[H]OC([H])([H])C([H])(OC([H])([H])C([H])([H])[H])C([H])([H])[H],0.27368297,0.28781708,0.0126656,0.01058225,0.28409234,0.29675068,0.00633643,0.01985771,0.28409234,0.29675068,0.00633643,0.01985771,0.2794235,0.28771782,0.0055,0.0116
+[H]c1oc(=O)oc1C([H])([H])C([H])([H])[H],0.25923967,0.259462,0.19390383,0.00689727,0.2510931,0.26338076,0.20099217,0.12729769,0.2510931,0.26338076,0.20099217,0.12729769,0.25016368,0.25928487,0.2109,0.0091
+[H]N([H])C([H])(C#N)C([H])(OC([H])([H])[H])C([H])([H])[H],0.25010104,0.27360206,0.01593332,0.00843815,0.23829047,0.2597535,0.01003211,0.01296009,0.23829047,0.2597535,0.01003211,0.01296009,0.24402655,0.27098585,0.016,0.0028
+[H]C(=O)C([H])(OC(=O)C([H])([H])[H])C([H])([H])[H],0.1626178,0.22523453,0.00022326,0.00088282,0.15782063,0.21942431,0.00010641,0.00149167,0.15782063,0.21942431,0.00010641,0.00149167,0.15735694,0.21978302,0.0002,0.0009
+[H]N=C([H])N(C(=O)N([H])[H])C([H])([H])[H],0.22448051,0.23834534,0.00179972,0.40096881,0.21697749,0.23756022,0.00108661,0.00156561,0.21697749,0.23756022,0.00108661,0.00156561,0.21967277,0.239635,0.001,0.131
+[H]C1=NC([H])([H])C(=O)OC([H])([H])O1,0.21032362,0.22017426,0.00281968,0.00171237,0.20170576,0.20817588,0.00422749,0.00188311,0.20170576,0.20817588,0.00422749,0.00188311,0.20441812,0.21170551,0.0022,0.0018
+[H]c1noc2c1c([H])c([H])n2[H],0.20697874,0.2313466,0.15301176,0.04708659,0.20541837,0.2294128,0.10931706,0.0677058,0.20541837,0.2294128,0.10931706,0.0677058,0.2072074,0.22894462,0.1599,0.0245
+[H]C([H])([H])C12OC3(C([H])([H])[H])C1([H])OC23[H],0.23757334,0.23909411,-6.26e-06,5.653e-05,0.25600285,0.25670915,0.00385198,0.00398427,0.25600285,0.25670915,0.00385198,0.00398427,0.2520232,0.25405911,0.0004,0.0001
+[H]N1C2([H])C3([H])N([H])C2(C([H])([H])[H])C13[H],0.22925919,0.24345298,0.01021011,0.01789267,0.24473077,0.25804663,0.00213282,0.00661754,0.24473077,0.25804663,0.00213282,0.00661754,0.23524346,0.24628295,0.0082,0.0154
+[H]C#CC([H])([H])C([H])(OC([H])([H])[H])C([H])([H])[H],0.26998665,0.27392845,0.00085536,0.01155898,0.24844746,0.26011133,0.00015026,0.00517191,0.24844746,0.26011133,0.00015026,0.00517191,0.24150187,0.25175493,0.0,0.0029
+[H]OC12C3([H])OC1([H])C([H])([H])C2([H])C3([H])[H],0.24716398,0.27168752,0.00048732,0.01956237,0.26300262,0.26544501,0.00152545,0.00106157,0.26300262,0.26544501,0.00152545,0.00106157,0.24753611,0.2626364,0.0005,0.005
+[H]C#CC1(C([H])([H])[H])OC(=O)C1([H])[H],0.22622656,0.25792642,0.00037574,0.00401224,0.2188346,0.23509135,0.00069384,0.00243321,0.2188346,0.23509135,0.00069384,0.00243321,0.21866216,0.2302529,0.0004,0.0012
+[H]C([H])(C#N)OC([H])([H])C(=O)C([H])([H])[H],0.17108311,0.25593857,2.716e-05,0.01585819,0.16514,0.24127191,1.661e-05,0.01406361,0.16514,0.24127191,1.661e-05,0.01406361,0.16616942,0.26022932,0.0,0.0066
+[H]OC([H])([H])C1([H])N2C([H])([H])C([H])(O[H])C21[H],0.23999251,0.26344746,0.03473626,0.00498747,0.25177291,0.27463024,0.02370683,0.0027448,0.25177291,0.27463024,0.02370683,0.0027448,0.246452,0.26369478,0.0278,0.0036
+[H]C12OC3([H])C4([H])OC1([H])C2([H])C34[H],0.22532027,0.25080254,0.00471503,0.00034196,0.23484263,0.26321083,0.0039299,0.01696821,0.23484263,0.26321083,0.0039299,0.01696821,0.23656276,0.26180219,0.0033,0.0006
+[H]OC([H])([H])C(C#N)(C#N)C([H])([H])[H],0.29154065,0.29982459,0.00432752,0.01043352,0.26166546,0.28239724,0.00428238,0.01901458,0.26166546,0.28239724,0.00428238,0.01901458,0.27005242,0.28099269,0.003,0.0002
+[H]N([H])C(=O)N(C([H])([H])[H])C([H])([H])[H],0.24159956,0.25018724,0.02468708,0.00014306,0.24728801,0.25448796,0.00036401,0.02897913,0.24728801,0.25448796,0.00036401,0.02897913,0.24502613,0.24720169,0.029,0.0012
+[H]C([H])([H])C([H])(C#CC1([H])C([H])([H])C1([H])[H])C([H])([H])[H],0.25031125,0.26618982,0.00297119,0.03403536,0.22825764,0.24251087,0.00108017,0.02095719,0.22825764,0.24251087,0.00108017,0.02095719,0.22669189,0.24040306,0.0012,0.0183
+[H]C(=O)C([H])(C(=O)C([H])([H])C([H])([H])[H])C([H])([H])[H],0.15495134,0.1671254,0.00522637,0.00242239,0.14979916,0.1603515,0.00659534,0.00272073,0.14979916,0.1603515,0.00659534,0.00272073,0.1511904,0.16327358,0.003,0.0019
+[H]C([H])([H])C1(C#N)N2C([H])([H])C([H])([H])C21[H],0.25335043,0.26368596,0.0025507,0.03038438,0.24127951,0.24871418,0.01262391,0.03077407,0.24127951,0.24871418,0.01262391,0.03077407,0.25145358,0.25824853,0.0103,0.0399
+[H]Oc1nn([H])nc1C([H])([H])[H],0.21676964,0.24966836,0.1113472,2.289e-05,0.22494986,0.24248658,0.1259313,0.00049204,0.22494986,0.24248658,0.1259313,0.00049204,0.2221019,0.24482033,0.1373,0.0002
+[H]C([H])(C#N)C#CC([H])([H])C([H])([H])C([H])([H])[H],0.26931305,0.28081432,0.00033311,0.00769002,0.24063959,0.25137505,0.00075042,0.00629343,0.24063959,0.25137505,0.00075042,0.00629343,0.24016052,0.24948015,0.0003,0.0044
+[H]C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C1([H])C([H])([H])C1([H])[H],0.31012219,0.31215947,0.00559166,0.00121504,0.31512945,0.31560274,0.00179775,0.00308776,0.31512945,0.31560274,0.00179775,0.00308776,0.30593446,0.30747793,0.0005,0.0036
+[H]c1c(N([H])[H])nn([H])c1N([H])C([H])([H])[H],0.20706418,0.22199279,0.00885273,0.02158675,0.21575187,0.22770303,0.02169707,0.04099279,0.21575187,0.22770303,0.02169707,0.04099279,0.20622251,0.22256126,0.0086,0.0118
+[H]C([H])([H])C#CC(=O)C([H])([H])[H],0.15469669,0.21337244,0.00015953,9.584e-05,0.14593653,0.18288894,0.00012511,5.198e-05,0.14593653,0.18288894,0.00012511,5.198e-05,0.1512345,0.18483073,0.0002,0.0
+[H]OC1(C#N)C([H])([H])C1([H])N([H])[H],0.23698059,0.26317563,0.01948778,0.01037112,0.21850299,0.25164289,0.00829963,0.15187318,0.21850299,0.25164289,0.00829963,0.15187318,0.22640157,0.2517439,0.0086,0.0095
+[H]C(=O)C([H])(OC([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H],0.16094634,0.24112409,9.86e-05,0.00812131,0.1564507,0.21169564,4.324e-05,0.00664815,0.1564507,0.21169564,4.324e-05,0.00664815,0.15609276,0.23266733,0.0001,0.0077
+[H]OC1(C([H])([H])[H])C([H])([H])C1([H])OC([H])=O,0.21457682,0.26637444,0.00185901,0.13822225,0.20856385,0.24960641,0.002072,0.04839127,0.20856385,0.24960641,0.002072,0.04839127,0.20714492,0.2616111,0.0017,0.0878
+[H]C1(C#N)OC([H])(C#N)C1([H])[H],0.24176293,0.28209758,0.01606912,0.00808464,0.23058744,0.25518559,0.01494985,0.00162787,0.23058744,0.25518559,0.01494985,0.00162787,0.24045819,0.25746577,0.015,0.001
+[H]C(=O)c1c(C([H])([H])[H])c([H])nn1[H],0.14978534,0.19035175,0.00037108,0.04090207,0.14240782,0.18455827,0.00032953,0.07306707,0.14240782,0.18455827,0.00032953,0.07306707,0.14674741,0.18929578,0.0004,0.1524
+[H]N=C([H])N(C(=O)C([H])([H])C([H])([H])[H])C([H])([H])[H],0.19606735,0.22669243,9.16e-06,0.00311724,0.19108128,0.21839797,3.265e-05,0.00252092,0.19108128,0.21839797,3.265e-05,0.00252092,0.19419446,0.22151758,0.0,0.002
+[H]c1c2nnoc2c([H])n1[H],0.15460067,0.20345507,0.05898669,0.20077963,0.15943722,0.19890223,0.04604725,0.00801073,0.15943722,0.19890223,0.04604725,0.00801073,0.16664349,0.20092694,0.0572,0.0071
+[H]C([H])([H])C1([H])C2([H])C([H])([H])C([H])(C2([H])[H])C1([H])C([H])([H])[H],0.31787157,0.32003075,0.00962585,0.00055617,0.3246737,0.32666948,0.00863805,0.00662948,0.3246737,0.32666948,0.00863805,0.00662948,0.31653664,0.31931121,0.0077,0.0105
+[H]Oc1nc([H])c([H])n1C([H])([H])[H],0.23353094,0.24431801,0.00332666,0.1447386,0.23961495,0.24040857,0.00086876,0.15341316,0.23961495,0.24040857,0.00086876,0.15341316,0.22780172,0.23502664,0.0027,0.1569
+[H]Oc1c(N([H])C([H])([H])[H])nc([H])n1[H],0.21741501,0.22367471,0.0170819,0.13147447,0.2269246,0.23108663,0.10473764,0.05051029,0.2269246,0.23108663,0.10473764,0.05051029,0.21213181,0.22336607,0.0084,0.1509
+[H]C1=C(C([H])([H])[H])C2([H])C([H])([H])C2(C([H])([H])[H])C1([H])[H],0.24576877,0.2596716,0.14018465,0.00997522,0.23644192,0.25798052,0.14088713,0.05201729,0.23644192,0.25798052,0.14088713,0.05201729,0.2343284,0.25436781,0.1552,0.0051
+[H]C([H])([H])C1([H])OC2([H])C([H])([H])C([H])(C1([H])[H])C2([H])[H],0.25537037,0.27621059,0.0084485,0.03890841,0.26967592,0.28726249,0.00412538,0.01911449,0.26967592,0.28726249,0.00412538,0.01911449,0.26931008,0.28731725,0.0057,0.0224
+[H]C([H])([H])OC([H])([H])C1([H])N2C([H])([H])C1([H])C2([H])[H],0.24919368,0.26694996,0.00150188,0.01741463,0.26923483,0.27889503,0.00640906,0.00882575,0.26923483,0.27889503,0.00640906,0.00882575,0.25855355,0.27737288,0.0041,0.0421
+[H]C([H])([H])Oc1nonc1C([H])([H])[H],0.21563478,0.23513963,0.08915556,0.00021965,0.22309342,0.22445187,0.07981028,0.00047399,0.22309342,0.22445187,0.07981028,0.00047399,0.2248434,0.228522,0.0956,0.0006
+[H]OC1([H])C2([H])C([H])([H])C2([H])C12N([H])C2([H])[H],0.25890599,0.2625117,0.02876193,0.01545535,0.26795794,0.27428141,0.0248204,0.01385648,0.26795794,0.27428141,0.0248204,0.01385648,0.26251146,0.26391528,0.0117,0.0213
+[H]C(=O)C([H])([H])OC([H])(C([H])([H])[H])C([H])([H])[H],0.16203226,0.24612677,5.085e-05,0.00536027,0.15711281,0.21474693,1.744e-05,0.00611771,0.15711281,0.21474693,1.744e-05,0.00611771,0.15689389,0.23640841,0.0001,0.0063
+[H]ON=C1C(=O)OC([H])([H])C1([H])[H],0.15771473,0.20963432,0.00062467,0.24895826,0.14892461,0.20219843,0.00036748,0.00495088,0.14892461,0.20219843,0.00036748,0.00495088,0.15563339,0.20889787,0.0005,0.1169
+[H]Oc1nc([H])c(F)c([H])n1,0.17516575,0.24300544,0.07754422,0.22730379,0.15800915,0.18447181,0.00509944,0.07994247,0.15800915,0.18447181,0.00509944,0.07994247,0.16618045,0.1837503,0.0051,0.0881
+[H]C(=O)C1(C#N)OC1([H])C([H])([H])[H],0.15569393,0.22230856,0.0005834,0.0126885,0.15012141,0.20767172,0.00067166,0.00817691,0.15012141,0.20767172,0.00067166,0.00817691,0.15118305,0.22281116,0.0005,0.0096
+[H]N1C([H])([H])C2([H])OC([H])(C#N)C12[H],0.23036245,0.24106184,0.00153427,0.00537406,0.21501572,0.23571707,0.00880698,0.00702837,0.21501572,0.23571707,0.00880698,0.00702837,0.22995155,0.24064193,0.0043,0.0051
+[H]C1([H])N2C3([H])C(=O)C([H])(C1([H])[H])C23[H],0.16707667,0.23963774,0.00191439,0.07648618,0.16102986,0.23198197,0.00096837,0.03828386,0.16102986,0.23198197,0.00096837,0.03828386,0.16392772,0.24408534,0.0008,0.0608
+[H]N1C2([H])C1(C([H])([H])[H])C([H])([H])C21N([H])C1([H])[H],0.24971816,0.27076429,0.00562413,0.02079643,0.26174538,0.28129728,0.00251515,0.01540275,0.26174538,0.28129728,0.00251515,0.01540275,0.25205995,0.27457258,0.0055,0.0184
+[H]N=C([H])OC([H])([H])C([H])(C#N)O[H],0.23835476,0.26594395,0.00225647,0.00864991,0.22994716,0.24140984,0.00153372,0.00012195,0.22994716,0.24140984,0.00153372,0.00012195,0.23020512,0.2560399,0.0014,0.0013
+[H]C#CC(=O)C([H])([H])C1([H])N([H])C1([H])[H],0.14941917,0.21346872,0.00081489,0.0021634,0.13963344,0.16498591,0.00074374,0.00024964,0.13963344,0.16498591,0.00074374,0.00024964,0.1457221,0.18795075,0.0007,0.0005
+[H]OC1(C#CC([H])([H])[H])C([H])([H])C1([H])[H],0.24373377,0.26760143,0.0035815,0.01448807,0.22103345,0.24449651,0.00143743,0.02672334,0.22103345,0.24449651,0.00143743,0.02672334,0.22013581,0.24216335,0.0014,0.0172
+[H]C#CC([H])([H])C1([H])OC([H])([H])C1([H])O[H],0.25734091,0.26283306,0.0048249,0.00329237,0.24825142,0.25721671,5.245e-05,0.01477266,0.24825142,0.25721671,5.245e-05,0.01477266,0.24186936,0.25108242,0.0,0.0047
+[H]C#Cc1onnc1N([H])[H],0.17162119,0.20777821,0.1706193,0.00432749,0.16284927,0.18598453,0.18777526,0.00321157,0.16284927,0.18598453,0.18777526,0.00321157,0.16575048,0.19236067,0.2163,0.0021
+[H]N=c1c(=O)onc([H])n1[H],0.18118083,0.20480753,0.00055579,0.00390291,0.17377766,0.18748018,0.00030814,0.10917635,0.17377766,0.18748018,0.00030814,0.10917635,0.17906109,0.19314343,0.0005,0.1434
+[H]N=c1nc([H])nc(O[H])o1,0.17831544,0.18348454,0.13018362,0.00161548,0.17582007,0.17609185,0.09214996,0.00085266,0.17582007,0.17609185,0.09214996,0.00085266,0.18076258,0.18295284,0.1181,0.0013
+[H]OC([H])([H])C(=NC([H])([H])[H])OC([H])=O,0.20538551,0.21663129,0.00395909,0.00427325,0.19245274,0.20414695,0.0050804,0.00258426,0.19245274,0.20414695,0.0050804,0.00258426,0.19818544,0.2069722,0.0038,0.0024
+[H]OC([H])([H])C1(C#N)C([H])([H])C1([H])O[H],0.25553647,0.27056597,0.01103089,0.00799827,0.23756487,0.26030765,0.00165408,0.0252076,0.23756487,0.26030765,0.00165408,0.0252076,0.24462923,0.26118481,0.0041,0.0126
+[H]N1C2([H])C1([H])C1([H])C2([H])C1(C([H])([H])[H])C([H])([H])[H],0.21798446,0.2258818,0.0050201,3.979e-05,0.22908671,0.23307181,0.00356865,0.00013805,0.22908671,0.23307181,0.00356865,0.00013805,0.22133751,0.2289336,0.0042,0.0
+[H]C([H])([H])N1C(C#N)=NC([H])([H])C1([H])[H],0.18414424,0.2105876,0.11073828,0.01639355,0.17668701,0.19571641,0.082603,0.01747992,0.17668701,0.19571641,0.082603,0.01747992,0.18228768,0.20262108,0.0968,0.0171
+[H]N([H])C1([H])C([H])([H])OC([H])([H])C1([H])C#N,0.2580384,0.27494504,0.01423966,0.00568944,0.25056556,0.26171163,0.00376313,0.01152752,0.25056556,0.26171163,0.00376313,0.01152752,0.25416936,0.27582574,0.0094,0.0025
+[H]C1=C2C([H])(C([H])([H])[H])OC2([H])C([H])([H])C1([H])[H],0.22054486,0.23949394,0.00173053,0.13549042,0.21881,0.23541193,0.02263981,0.11421783,0.21881,0.23541193,0.02263981,0.11421783,0.22755182,0.24146879,0.1349,0.0189
+[H]C([H])([H])C12OC3([H])C([H])([H])C3([H])C1([H])C2([H])[H],0.25647011,0.27306026,0.00306095,0.00680032,0.26467335,0.28126053,0.00311668,0.00047124,0.26467335,0.28126053,0.00311668,0.00047124,0.26587402,0.27702376,0.0031,0.0016
+[H]C#Cc1nc([H])nnc1[H],0.1140163,0.14523872,0.0041813,0.00020674,0.10522632,0.13908436,0.00373281,0.00032774,0.10522632,0.13908436,0.00373281,0.00032774,0.11762724,0.15324836,0.0042,0.0002
+[H]N(C(=O)N(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[H],0.23421535,0.25096373,0.02568774,0.01314635,0.24904118,0.24959339,0.01184589,0.02326475,0.24904118,0.24959339,0.01184589,0.02326475,0.23869789,0.24920085,0.0254,0.0133
+[H]Oc1c(N([H])C([H])([H])[H])c([H])c([H])n1[H],0.20899249,0.22029277,0.01000521,0.005078,0.21835059,0.22469067,0.02127645,0.00207096,0.21835059,0.22469067,0.02127645,0.00207096,0.20494731,0.21539515,0.0097,0.0031
+[H]C1=C([H])C([H])([H])n2c1nc([H])c2[H],0.17683375,0.22139693,0.16939922,0.03996822,0.17000875,0.19949235,0.15616842,0.00078749,0.17000875,0.19949235,0.15616842,0.00078749,0.17312607,0.21966542,0.1592,0.0007
+[H]C#CC1([H])C(C([H])([H])[H])=C([H])C([H])([H])C1([H])[H],0.26385154,0.26813492,0.07717527,0.00148105,0.24405876,0.25145481,0.03054501,0.07729376,0.24405876,0.25145481,0.03054501,0.07729376,0.24024871,0.24775293,0.0044,0.0694
+[H]C([H])([H])OC1([H])C([H])([H])C2(OC2([H])[H])C1([H])[H],0.27140417,0.27967915,0.02254143,0.00308649,0.27829909,0.28454934,0.01308927,0.01219771,0.27829909,0.28454934,0.01308927,0.01219771,0.27857091,0.28639852,0.0238,0.0014
+[H]OC([H])([H])c1onnc1[H],0.21936887,0.22103523,0.0246861,0.10801446,0.20588517,0.22229678,0.00706524,0.13390667,0.20588517,0.22229678,0.00706524,0.13390667,0.20892359,0.21791615,0.0074,0.1427
+[H]Oc1nc([H])c([H])c([H])c1N([H])[H],0.17148435,0.21221522,0.11357891,0.11050363,0.17685085,0.20820422,0.11090364,0.01346356,0.17685085,0.20820422,0.11090364,0.01346356,0.17539351,0.21018409,0.1242,0.1182
+[H]C#CC(C#N)(O[H])C([H])([H])C([H])([H])[H],0.25910913,0.27175877,0.00073371,0.01200907,0.23311044,0.24876964,0.00059724,0.00760339,0.23311044,0.24876964,0.00059724,0.00760339,0.23089969,0.24638585,0.0006,0.0053
+[H]OC([H])([H])C1([H])C([H])([H])N2C([H])([H])C2([H])C1([H])[H],0.25087738,0.26565894,0.00193759,0.0045951,0.25333364,0.27608826,0.00341482,0.00119616,0.25333364,0.27608826,0.00341482,0.00119616,0.25730408,0.2668883,0.0008,0.003
+[H]C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],0.32939153,0.33611087,0.04009021,0.05542627,0.33190824,0.33807949,0.02471751,0.0274542,0.33190824,0.33807949,0.02471751,0.0274542,0.32537853,0.33118125,0.0294,0.0342
+[H]OC([H])([H])C([H])([H])C([H])([H])C(F)(F)F,0.26965417,0.32080416,0.00037512,0.03006014,0.2807868,0.31376684,0.00173496,0.01752913,0.2807868,0.31376684,0.00173496,0.01752913,0.26612391,0.31425818,0.0001,0.0245
+[H]OC([H])([H])c1c([H])nc([H])n1C([H])([H])[H],0.23758975,0.23968969,0.1358355,0.00072346,0.23638607,0.23866766,0.00396499,0.19696516,0.23638607,0.23866766,0.00396499,0.19696516,0.23055424,0.2329356,0.0018,0.1974
+[H]C(=O)C1([H])C([H])([H])C1([H])C#N,0.16369874,0.28015419,8.544e-05,-8.08e-06,0.15723334,0.25055676,0.00010695,0.03901006,0.15723334,0.25055676,0.00010695,0.03901006,0.15841164,0.26052699,0.0001,0.0133
+[H]N=C1OC(=O)C([H])([H])C([H])=C1[H],0.20381451,0.21519976,0.00423528,0.00014107,0.18853949,0.20690603,0.00378491,4.2e-07,0.18853949,0.20690603,0.00378491,4.2e-07,0.20210291,0.2111212,0.0035,0.0004
+[H]C1([H])OC2([H])OC1([H])C(=O)C2([H])[H],0.15998019,0.23838782,0.00033472,0.0058031,0.15462078,0.21530407,0.00031812,0.0062809,0.15462078,0.21530407,0.00031812,0.0062809,0.1566587,0.24146879,0.0002,0.009
+[H]N([H])C(=O)C([H])(N1C([H])([H])C1([H])[H])C([H])([H])[H],0.20167873,0.238729,0.00692729,0.00998205,0.19534417,0.24117063,0.01066223,0.01496337,0.19534417,0.24117063,0.01066223,0.01496337,0.19943859,0.24717964,0.0057,0.0032
+[H]Oc1c([H])c([H])c(O[H])n1[H],0.19548777,0.19715153,1.8e-07,0.00120646,0.1999885,0.20063379,8.9e-07,0.00115963,0.1999885,0.20063379,8.9e-07,0.00115963,0.18686664,0.18770085,0.0,0.0015
+[H]N([H])C1=C(C([H])([H])[H])C(=O)N([H])C1([H])[H],0.19410587,0.2092506,0.00886365,0.14340652,0.18824842,0.20483264,0.00432199,0.15169853,0.18824842,0.20483264,0.00432199,0.15169853,0.1975166,0.20596527,0.0265,0.1523
+[H]C([H])([H])C([H])([H])N1C([H])([H])C1(C#N)C([H])([H])[H],0.26047819,0.2633334,0.03414099,0.02826691,0.24090113,0.25425103,0.02117122,0.00966912,0.24090113,0.25425103,0.02117122,0.00966912,0.25252299,0.26563882,0.0318,0.0073
+[H]C1=C([H])C2([H])OC1([H])C21N([H])C1([H])[H],0.1973864,0.22766778,0.00488549,0.02192268,0.19930366,0.21213214,0.00616793,0.01456017,0.19930366,0.21213214,0.00616793,0.01456017,0.21038254,0.22446488,0.0187,0.032
+[H]C([H])([H])C([H])([H])OC([H])([H])C1([H])C([H])([H])C([H])([H])C1([H])[H],0.26874313,0.30305993,0.0395004,0.00627963,0.28424579,0.30399942,0.05124429,0.00441339,0.28424579,0.30399942,0.05124429,0.00441339,0.27576694,0.30759553,0.0403,0.007
+[H]OC([H])([H])C1(C([H])([H])O[H])C([H])([H])C1([H])O[H],0.26880716,0.27059413,0.00839189,0.00788034,0.26839696,0.27919417,0.00310754,0.02057212,0.26839696,0.27919417,0.00310754,0.02057212,0.26673395,0.268531,0.008,0.004
+[H]ON=C1C([H])([H])OC1([H])C([H])([H])[H],0.22922324,0.2311619,0.00796791,0.03640183,0.2195506,0.22287665,0.00337417,0.03763374,0.2195506,0.22287665,0.00337417,0.03763374,0.22477357,0.23801436,0.0029,0.0916
+[H]C([H])([H])C([H])([H])C1([H])OC([H])(C([H])([H])C([H])([H])[H])C1([H])[H],0.2670714,0.27774988,0.00905735,0.01511384,0.2799304,0.29535429,0.00094486,0.0179209,0.2799304,0.29535429,0.00094486,0.0179209,0.27792412,0.29152137,0.0025,0.0199
+[H]C1=C([H])C([H])(C2([H])OC2([H])[H])C([H])([H])C1([H])[H],0.27303121,0.28366678,0.25640303,0.02125887,0.25506839,0.26675908,0.11428938,0.1594599,0.25506839,0.26675908,0.11428938,0.1594599,0.25703581,0.27410219,0.2812,0.0123
+[H]N([H])c1nn([H])nc1C#N,0.19002134,0.23785318,0.1165724,0.0017139,0.1865622,0.2228447,0.11226216,0.00114082,0.1865622,0.2228447,0.11226216,0.00114082,0.19340435,0.2300765,0.1468,0.0044
+[H]c1noc(C([H])([H])[H])c1C#N,0.23182722,0.24554145,0.13341953,0.08048541,0.22431836,0.23452414,0.16696482,0.00432808,0.22431836,0.23452414,0.16696482,0.00432808,0.22241794,0.24282852,0.1617,0.0008
+[H]OC1([H])C([H])=C([H])C([H])(C([H])([H])C([H])([H])[H])C1([H])[H],0.24806352,0.27345926,0.04513011,0.30031195,0.23370087,0.26069573,0.03073081,0.2555319,0.23370087,0.26069573,0.03073081,0.2555319,0.24533482,0.26041674,0.1252,0.1949
+[H]C1([H])C([H])([H])C2([H])C3([H])C1([H])C1([H])C2([H])C31[H],0.26406918,0.27699339,0.00173765,0.00074666,0.2818805,0.29301438,0.00058303,0.00011637,0.2818805,0.29301438,0.00058303,0.00011637,0.27360608,0.28108457,0.0014,0.0006
+[H]C1([H])OC([H])(C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])O1,0.2716265,0.28954911,0.00548487,0.00739789,0.27865356,0.30109533,0.00589986,0.00363996,0.27865356,0.30109533,0.00589986,0.00363996,0.27921035,0.29952905,0.007,0.0045
+[H]C#CC([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H],0.26918898,0.28007377,0.00035381,0.00791252,0.24875373,0.25893108,7.609e-05,0.00671911,0.24875373,0.25893108,7.609e-05,0.00671911,0.24170766,0.25043563,0.0001,0.0047
+[H]Oc1c(C([H])([H])[H])c([H])n([H])c1[H],0.2084854,0.22172582,4.384e-05,0.0007126,0.2131421,0.22676071,8.67e-06,0.08638938,0.2131421,0.22676071,8.67e-06,0.08638938,0.20550958,0.21735021,0.0001,0.0003
+[H]OC([H])([H])c1noc(N([H])[H])c1[H],0.21931714,0.22837672,0.17833147,0.02074884,0.21939866,0.2371228,0.15859741,0.00343795,0.21939866,0.2371228,0.15859741,0.00343795,0.21615586,0.2246817,0.1454,0.0395
+[H]C(=O)C([H])([H])C([H])(C#N)C([H])=O,0.16263465,0.16646704,0.00031161,0.00021015,0.1574484,0.16191189,0.0004091,0.00027607,0.1574484,0.16191189,0.0004091,0.00027607,0.15722096,0.16089957,0.0002,0.0002
+[H]N=c1nc(N([H])[H])c([H])c([H])o1,0.16596203,0.18744548,0.04089891,0.00207178,0.15843789,0.18126245,0.02385508,0.00115853,0.15843789,0.18126245,0.02385508,0.00115853,0.16833028,0.19037621,0.0407,0.0016
+[H]OC([H])(C([H])([H])[H])C12OC([H])([H])C1([H])C2([H])[H],0.25635286,0.26463229,0.01599454,0.00101562,0.2685169,0.27162701,0.00996141,0.00080189,0.2685169,0.27162701,0.00996141,0.00080189,0.26294142,0.27062571,0.014,0.0018
+[H]C1=C([H])C2([H])C([H])(C([H])([H])[H])C2([H])C([H])([H])C1([H])[H],0.2445368,0.2627956,0.15028134,0.00257045,0.23430763,0.25257312,0.13078574,0.06227363,0.23430763,0.25257312,0.13078574,0.06227363,0.23480981,0.25784429,0.1666,0.0014
+[H]C#CC([H])([H])C([H])([H])C([H])([H])C#N,0.27070942,0.28299855,2.645e-05,0.01139673,0.24719535,0.25848791,0.00012069,0.01491273,0.24719535,0.25848791,0.00012069,0.01491273,0.24187303,0.25165938,0.0,0.0059
+[H]N1C([H])([H])C1(C#N)C1([H])OC1([H])[H],0.25821089,0.27493839,0.01075407,0.09347295,0.23946376,0.25445414,0.00920928,0.06100838,0.23946376,0.25445414,0.00920928,0.06100838,0.24695179,0.26438567,0.0102,0.0704
+[H]c1nnoc1N([H])C([H])([H])[H],0.19376103,0.20867771,0.20778386,0.00061333,0.20077957,0.21549961,0.18649366,0.0015117,0.20077957,0.21549961,0.18649366,0.0015117,0.19661624,0.20836867,0.1904,0.0009
+[H]C([H])([H])C([H])(C([H])([H])[H])C1([H])C(=O)C([H])([H])C1([H])[H],0.16013874,0.26195357,0.0003127,0.04972854,0.15621646,0.26143556,0.00052016,0.00632528,0.15621646,0.26143556,0.00052016,0.00632528,0.15656683,0.27068818,0.0004,0.0073
+[H]C1([H])C2([H])C([H])([H])C1([H])C1([H])C([H])([H])C1([H])C2([H])[H],0.27881522,0.29715163,0.00064047,0.00996159,0.28575684,0.30169735,0.00084183,0.0091316,0.28575684,0.30169735,0.00084183,0.0091316,0.27878773,0.29507871,0.0004,0.0089
+[H]N([H])C(=O)C1([H])C([H])([H])C([H])(C([H])([H])[H])C1([H])[H],0.21250375,0.25468325,0.00035875,0.02381193,0.21106577,0.27161536,0.00073639,0.01028657,0.21106577,0.27161536,0.00073639,0.01028657,0.21071328,0.2696886,0.0004,0.009
+[H]N=C1OC([H])(C([H])([H])[H])C(=O)N1[H],0.20991186,0.25575952,0.00072365,0.39900297,0.2038514,0.24287908,0.00090379,0.19502563,0.2038514,0.24287908,0.00090379,0.19502563,0.20587707,0.25610605,0.0007,0.3328
+[H]C(=O)C(=O)OC([H])([H])[H],0.13264972,0.18876741,3.706e-05,0.00031378,0.12131547,0.17658518,0.0,0.00034334,0.12131547,0.17658518,0.0,0.00034334,0.12517188,0.18222888,0.0,0.0003
+[H]C([H])([H])OC([H])([H])C([H])([H])C([H])([H])C1([H])OC1([H])[H],0.27198238,0.29562008,0.04257488,0.03240482,0.28584417,0.30744578,0.06037937,0.00632328,0.28584417,0.30744578,0.06037937,0.00632328,0.27687309,0.30153924,0.0445,0.0056
+[H]C#CC([H])([H])C([H])(C#C[H])C([H])([H])C([H])([H])[H],0.26813708,0.27000165,3.19e-05,7.542e-05,0.24561219,0.24789418,3.981e-05,0.00024435,0.24561219,0.24789418,3.981e-05,0.00024435,0.23991797,0.24204576,0.0,0.0001
+[H]OC([H])([H])C12N([H])C3([H])C1([H])N([H])C32[H],0.22753446,0.24126521,0.01233254,0.01551181,0.24163036,0.25384435,0.00391617,0.00740739,0.24163036,0.25384435,0.00391617,0.00740739,0.23484289,0.24597426,0.0096,0.0141
+[H]OC1([H])C([H])([H])C1(C([H])=O)C([H])=O,0.16196372,0.16619678,0.00049018,0.00184152,0.16003626,0.16230631,0.00031252,0.00093325,0.16003626,0.16230631,0.00031252,0.00093325,0.16101717,0.16408574,0.0003,0.0015
+[H]C(=O)c1nc([H])nc([H])n1,0.12918713,0.14878657,4.852e-05,0.00071638,0.11572345,0.13885779,0.00013005,0.00037185,0.11572345,0.13885779,0.00013005,0.00037185,0.12479703,0.15026064,0.0,0.0005
+[H]C#CC#CC([H])(C([H])([H])[H])C([H])([H])O[H],0.2026983,0.21130816,1.335e-05,0.00076723,0.1751367,0.18322898,1.671e-05,0.00054674,0.1751367,0.18322898,1.671e-05,0.00054674,0.17377286,0.18093898,0.0,0.0005
+[H]OC1([H])C([H])([H])C2(O[H])C([H])(O[H])C12[H],0.25088585,0.26232455,0.0058801,0.00375273,0.25230935,0.27239698,0.00514558,0.001437,0.25230935,0.27239698,0.00514558,0.001437,0.25142051,0.26090551,0.0052,0.0025
+[H]N=c1onc([H])nc1C([H])([H])[H],0.13958443,0.16332428,0.00237687,0.07629995,0.131238,0.15791941,0.00149171,0.06780023,0.131238,0.15791941,0.00149171,0.06780023,0.14173112,0.16445691,0.002,0.0923
+[H]C#CC([H])(C([H])=O)N([H])C([H])([H])C([H])([H])[H],0.1603405,0.21528881,0.00115394,0.00022828,0.14679425,0.18391129,0.00118235,0.00177388,0.14679425,0.18391129,0.00118235,0.00177388,0.15344313,0.20337077,0.0012,0.0004
+[H]C(=O)C1([H])OC([H])([H])C1([H])C#N,0.15245266,0.23239876,0.00012641,0.00799099,0.14594391,0.21111731,0.00015947,0.0058345,0.14594391,0.21111731,0.00015947,0.0058345,0.14794176,0.22968696,0.0001,0.0072
+[H]C1=NC2(C([H])([H])O1)C([H])([H])C2([H])[H],0.24267077,0.25239174,0.19643379,0.00689706,0.23931628,0.24395936,0.19174357,0.00792104,0.23931628,0.24395936,0.19174357,0.00792104,0.23878977,0.24428012,0.1903,0.0054
+[H]OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])O[H],0.26606723,0.26607584,0.0,0.00088894,0.27819878,0.27861605,0.0010745,0.00137971,0.27819878,0.27861605,0.0010745,0.00137971,0.26272828,0.26275033,0.0,0.0002
+[H]N([H])C(=O)C1(C([H])([H])[H])C([H])([H])OC1([H])[H],0.21249178,0.24990693,0.00138051,0.0023582,0.2098441,0.24505844,0.00223096,0.0002682,0.2098441,0.24505844,0.00223096,0.0002682,0.20979455,0.25633757,0.0014,0.001
+[H]OC1([H])C([H])([H])C([H])(OC([H])([H])[H])C1([H])[H],0.27538192,0.28474074,0.01820369,0.0277443,0.2798438,0.28465815,0.01267578,0.02076507,0.2798438,0.28465815,0.01267578,0.02076507,0.28106619,0.28415681,0.0157,0.0201
+[H]Oc1nn([H])c([H])c1C([H])([H])[H],0.22466317,0.2665178,0.08369939,0.1018931,0.23204993,0.25021929,0.09720821,0.00043057,0.23204993,0.25021929,0.09720821,0.00043057,0.22983763,0.23917931,0.1065,0.0008
+[H]C(=O)C([H])([H])C([H])([H])C1([H])OC([H])([H])C1([H])[H],0.16322826,0.26562593,0.00031576,0.00379457,0.15772453,0.22366823,0.00028137,0.01237826,0.15772453,0.22366823,0.00028137,0.01237826,0.15789715,0.26892054,0.0002,0.0197
+[H]OC1([H])C([H])([H])C([H])(O[H])C2([H])N([H])C12[H],0.25221131,0.27854962,0.00086546,0.02614474,0.26044518,0.27908977,0.00112583,0.00260353,0.26044518,0.27908977,0.00112583,0.00260353,0.25392681,0.2762851,0.0012,0.0014
+[H]C(=O)N([H])C([H])(C([H])([H])[H])C([H])([H])[H],0.21703662,0.26016107,0.00071869,0.00684805,0.21336676,0.27071054,0.0010612,0.00295684,0.21336676,0.27071054,0.0010612,0.00295684,0.21185986,0.25914154,0.0009,0.0048
+[H]C([H])([H])C([H])([H])C1([H])OC([H])([H])C1([H])C#N,0.25983854,0.26889903,0.00172382,0.00305077,0.25319352,0.26047074,0.00080641,0.00362799,0.25319352,0.26047074,0.00080641,0.00362799,0.2669618,0.27120635,0.0013,0.0001
+[H]OC1([H])C([H])([H])C([H])([H])C([H])(O[H])C1([H])O[H],0.25493498,0.27332638,0.00125088,0.02967975,0.25583982,0.27044532,0.00249356,0.0186565,0.25583982,0.27044532,0.00249356,0.0186565,0.25559523,0.2724889,0.0014,0.0225
+[H]N=C1OC([H])([H])C2([H])C([H])([H])C12O[H],0.25133434,0.25724914,0.06910506,0.03888669,0.23666638,0.24758564,0.0637355,0.01236378,0.23666638,0.24758564,0.0637355,0.01236378,0.24586769,0.25251196,0.0547,0.0541
+[H]C#CC([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H],0.27026383,0.28161083,0.00026423,0.00442738,0.24963506,0.26014777,0.00010427,0.00399593,0.24963506,0.26014777,0.00010427,0.00399593,0.2425529,0.25156751,0.0001,0.0035
+[H]C(=O)c1nc([H])oc1[H],0.14992109,0.22804184,0.00017404,0.24359362,0.13974952,0.21221228,9.815e-05,0.00024979,0.13974952,0.21221228,9.815e-05,0.00024979,0.14536931,0.21714441,0.0002,0.2299
+[H]C#CC([H])(C(=O)N([H])[H])C([H])([H])[H],0.2160231,0.26358098,0.0003435,0.01628221,0.21394956,0.24482553,0.00085601,0.00051688,0.21394956,0.24482553,0.00085601,0.00051688,0.21326736,0.24015684,0.0003,0.0005
+[H]C([H])([H])C1([H])OC1([H])C#CC#N,0.20867051,0.22056327,0.00789275,0.02816191,0.17833595,0.19065395,0.00347818,0.0111996,0.17833595,0.19065395,0.00347818,0.0111996,0.17852822,0.18992051,0.0033,0.0041
+[H]N1C2([H])C1([H])C1(C([H])([H])[H])C([H])(C([H])([H])[H])C21[H],0.21698099,0.23087009,0.00373257,0.00171837,0.22875705,0.23745623,0.00281043,0.0009845,0.22875705,0.23745623,0.00281043,0.0009845,0.22097737,0.23354564,0.0034,0.0013
+[H]N1C2([H])C([H])([H])C([H])(C#N)C12[H],0.24985827,0.26754081,0.00576645,0.02916039,0.24948395,0.25628147,0.01363102,0.01476126,0.24948395,0.25628147,0.01363102,0.01476126,0.24952424,0.26540363,0.0033,0.03
+[H]C#CC(=O)C([H])(C#C[H])O[H],0.16029343,0.2086265,0.00198322,0.00099643,0.1481112,0.17341101,0.00452545,0.00077996,0.1481112,0.17341101,0.00452545,0.00077996,0.15546802,0.18070011,0.0029,0.0002
+[H]OC([H])([H])c1c([H])c([H])c(C([H])([H])[H])n1[H],0.21928126,0.23400614,0.16216963,0.03390047,0.21443743,0.23564173,0.22902681,0.08884629,0.21443743,0.23564173,0.22902681,0.08884629,0.20992317,0.22669924,0.1963,0.0842
+[H]C([H])([H])N1C2([H])C3([H])OC3([H])C12C([H])([H])[H],0.2153731,0.24528476,0.00301143,0.00108781,0.21997091,0.25831871,0.0011632,0.00820359,0.21997091,0.25831871,0.0011632,0.00820359,0.22331095,0.25520937,0.0022,0.008
+[H]OC([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])=O,0.16255859,0.26859376,0.0002407,0.01728935,0.15696815,0.24607107,0.00023115,0.01199266,0.15696815,0.24607107,0.00023115,0.01199266,0.15724301,0.2697033,0.0002,0.011
+[H]N=c1nc(C([H])([H])[H])oc([H])c1[H],0.19617561,0.22443134,0.00836936,0.40203972,0.18524445,0.18996274,0.00278983,0.0051233,0.18524445,0.18996274,0.00278983,0.0051233,0.19434513,0.20034262,0.0033,0.0056
+[H]N([H])C([H])([H])C(=O)OC([H])(C([H])([H])[H])C([H])([H])[H],0.22501146,0.25973087,0.0007678,0.0073913,0.21482702,0.23471901,0.00147038,6.077e-05,0.21482702,0.23471901,0.00147038,6.077e-05,0.2190517,0.25376144,0.0008,0.008
+[H]C1=NC([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])O1,0.22277934,0.25570172,0.00649549,0.10290574,0.21450511,0.25739011,0.006053,0.098826,0.21450511,0.25739011,0.006053,0.098826,0.21624773,0.254603,0.0052,0.1047
+[H]C#CC12N([H])C1([H])C(=O)C2([H])[H],0.16652126,0.2083549,0.00442032,0.06444789,0.15894766,0.18973469,0.00664696,0.05157664,0.15894766,0.18973469,0.00664696,0.05157664,0.16177421,0.20105556,0.0031,0.0617
+[H]Oc1c([H])c(N([H])C([H])([H])[H])nn1[H],0.21308398,0.22491738,0.00022295,0.03995006,0.21679951,0.22837566,3.216e-05,0.08167376,0.21679951,0.22837566,3.216e-05,0.08167376,0.21448376,0.2249316,0.0001,0.0032
+[H]C1([H])OC([H])([H])C([H])([H])C([H])([H])O1,0.2893519,0.30181255,0.00046811,0.07629565,0.3013464,0.30827685,0.00165985,0.04383688,0.3013464,0.30827685,0.00165985,0.04383688,0.29816933,0.30686422,0.0018,0.0515
+[H]C([H])([H])OC(=O)C1([H])C([H])([H])C([H])([H])C1([H])[H],0.21782343,0.28992697,0.00049363,0.07718983,0.21301703,0.28673481,0.00071493,0.00367393,0.21301703,0.28673481,0.00071493,0.00367393,0.21441026,0.29595334,0.0005,0.0489
+[H]Oc1noc([H])c1OC([H])([H])[H],0.21925833,0.25791603,0.11075753,0.05427706,0.22333046,0.25051932,0.10305034,0.00326827,0.22333046,0.25051932,0.10305034,0.00326827,0.22108762,0.24342753,0.1092,0.0057
+[H]OC([H])([H])C1(C([H])([H])[H])C(=O)C([H])([H])C1([H])[H],0.15892899,0.24777482,0.00081771,0.01010619,0.15460683,0.20974663,0.00114894,0.00535754,0.15460683,0.20974663,0.00114894,0.00535754,0.1555158,0.24034794,0.0007,0.0068
+[H]C1([H])C([H])([H])C2(C1([H])[H])C1([H])C([H])([H])C2([H])C1([H])[H],0.30737289,0.31016558,0.01557496,0.03158623,0.32262829,0.32500836,0.02752609,0.02406016,0.32262829,0.32500836,0.02752609,0.02406016,0.3104436,0.31212672,0.0203,0.0262
+[H]Oc1noc(OC([H])([H])[H])c1[H],0.23804043,0.24803381,0.2391143,0.00166421,0.24086971,0.24974969,0.21726193,0.00068902,0.24086971,0.24974969,0.21726193,0.00068902,0.23521038,0.2423618,0.2061,0.0008
+[H]C1([H])OC([H])([H])C2(O1)C([H])([H])C2([H])C([H])([H])[H],0.27394324,0.27849493,0.0120867,0.00576705,0.28335859,0.28633353,0.00263194,0.00217006,0.28335859,0.28633353,0.00263194,0.00217006,0.28060315,0.28151086,0.0087,0.0023
+[H]C([H])([H])C([H])([H])C1([H])C([H])(C([H])([H])[H])C2([H])C([H])([H])C12[H],0.27910846,0.29007278,0.00189701,0.01731746,0.28609015,0.30188327,0.00212522,0.00982399,0.28609015,0.30188327,0.00212522,0.00982399,0.27889063,0.29369693,0.0011,0.0152
+[H]C([H])([H])C1([H])OC([H])([H])C([H])([H])C1([H])C#N,0.2625957,0.29880011,0.04264892,0.01339989,0.2612257,0.27764504,0.03432456,0.01938973,0.2612257,0.27764504,0.03432456,0.01938973,0.26825538,0.28050025,0.0316,0.0116
+[H]C(=O)C1(C([H])([H])[H])OC(=O)C1([H])[H],0.15990343,0.22655443,0.00030971,0.00044437,0.15298967,0.21553302,0.0003335,0.0023703,0.15298967,0.21553302,0.0003335,0.0023703,0.15439862,0.21879813,0.0002,0.0005
+[H]C1([H])OC2([H])C3([H])OC([H])(C1([H])[H])C23[H],0.22649586,0.24368095,0.00035081,0.00902027,0.23966419,0.25921769,0.00012245,0.01109545,0.23966419,0.25921769,0.00012245,0.01109545,0.23636064,0.25692923,0.0004,0.0105
+[H]c1c(C([H])([H])[H])nc(C([H])([H])[H])c([H])c1[H],0.18917602,0.2409349,0.06122869,0.06053606,0.1772235,0.19441339,0.00384983,1e-08,0.1772235,0.19441339,0.00384983,1e-08,0.1853342,0.19563871,0.0038,0.0912
+[H]OC([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H],0.2674791,0.3171448,0.01655888,0.00332813,0.27960756,0.31690694,0.00949135,0.00669269,0.27960756,0.31690694,0.00949135,0.00669269,0.268384,0.31603685,0.012,0.0032
+[H]N=c1nnn([H])c([H])c1[H],0.14791161,0.20421341,0.03593925,0.33491355,0.13557843,0.14480922,0.00586298,0.01896955,0.13557843,0.14480922,0.00586298,0.01896955,0.14172745,0.14952566,0.006,0.023
+[H]C([H])([H])C12N3C4([H])C([H])([H])C1([H])C2([H])C34[H],0.25181531,0.25512265,0.00186265,0.02502892,0.26294338,0.27057871,0.00981142,0.01288779,0.26294338,0.27057871,0.00981142,0.01288779,0.25690718,0.26512066,0.0019,0.0204
+[H]C([H])([H])C1([H])C(=O)C2([H])C([H])([H])C2([H])C1([H])[H],0.16283519,0.26426248,9.967e-05,0.11413872,0.15939136,0.25212284,9.827e-05,0.03301606,0.15939136,0.25212284,9.827e-05,0.03301606,0.16093632,0.25951271,0.0001,0.0878
+[H]C(=O)C1=C([H])N([H])C([H])([H])C1([H])[H],0.15242864,0.17875048,0.00210209,0.4439574,0.14363386,0.18259198,0.00056711,0.36516845,0.14363386,0.18259198,0.00056711,0.36516845,0.15186291,0.18058251,0.0013,0.3783
+[H]N=C1OC([H])(C([H])([H])[H])OC1([H])C([H])([H])[H],0.24931055,0.28104966,0.00823313,0.21009289,0.24124427,0.27216972,0.00819726,0.03179054,0.24124427,0.27216972,0.00819726,0.03179054,0.24258597,0.28286691,0.0062,0.2073
+[H]C(=O)C([H])([H])C1(C([H])([H])[H])OC1([H])C([H])([H])[H],0.15977297,0.25927075,0.00047253,0.02204533,0.15384294,0.22685849,0.00047184,0.01595867,0.15384294,0.22685849,0.00047184,0.01595867,0.15464484,0.25659114,0.0003,0.0246
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+[H]N([H])C([H])(C#N)C1([H])OC1([H])C([H])([H])[H],0.25593877,0.28265757,0.02589859,0.05332102,0.24490061,0.26040719,0.0083917,0.00724978,0.24490061,0.26040719,0.0083917,0.00724978,0.24899505,0.27631818,0.0201,0.003
+[H]OC([H])([H])C([H])(O[H])C([H])([H])C1([H])OC1([H])[H],0.26399972,0.27005331,0.0131322,0.00351011,0.27139364,0.28073911,0.00157852,0.00378346,0.27139364,0.28073911,0.00157852,0.00378346,0.26320234,0.26959673,0.0074,0.0031
+[H]N([H])C(=O)N([H])C([H])([H])C(=O)C([H])([H])[H],0.17689053,0.24487485,0.00011678,0.01539227,0.17168897,0.20298396,0.00015946,0.00889299,0.17168897,0.20298396,0.00015946,0.00889299,0.17311137,0.23106138,0.0001,0.0135
+[H]C(=O)C12OC([H])(C1([H])[H])C2([H])[H],0.15380786,0.19767236,3.144e-05,0.00344426,0.14780673,0.18080199,3.305e-05,0.00601404,0.14780673,0.18080199,3.305e-05,0.00601404,0.14916919,0.20431155,0.0,0.0079
+[H]OC1([H])C([H])([H])C2([H])C([H])([H])C2([H])C1([H])C([H])([H])[H],0.26177483,0.28551665,0.00439499,0.01044452,0.2749017,0.28882335,0.00342425,0.01245675,0.2749017,0.28882335,0.00342425,0.01245675,0.26308475,0.28371214,0.0028,0.0088
+[H]N=C1OC([H])(C([H])([H])[H])OC1=O,0.18303081,0.2190032,0.00108546,0.0034128,0.17175677,0.20640013,0.00056154,0.00235893,0.17175677,0.20640013,0.00056154,0.00235893,0.17792921,0.21224573,0.0008,0.0025
+[H]C(=O)OC([H])(C([H])([H])[H])C([H])([H])C([H])=O,0.15879146,0.21629959,8.493e-05,0.00110861,0.15320884,0.21038797,9.4e-05,0.00127771,0.15320884,0.21038797,9.4e-05,0.00127771,0.15358278,0.20866634,0.0001,0.0011
+[H]OC1([H])C2([H])N3C([H])([H])C1([H])C32C([H])([H])[H],0.24473496,0.26811363,0.00500319,0.00818476,0.25829042,0.28124432,0.00854877,0.00440967,0.25829042,0.28124432,0.00854877,0.00440967,0.25068552,0.27374572,0.0046,0.0094
+[H]C([H])([H])OC([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],0.27169963,0.30241717,0.01759468,0.01305022,0.28241978,0.31105985,0.01747683,0.00422268,0.28241978,0.31105985,0.01747683,0.00422268,0.2790413,0.30755878,0.0159,0.0097
+[H]OC(C#N)(C([H])=O)C([H])([H])[H],0.16053534,0.26552701,7.061e-05,0.00878171,0.15302459,0.24095714,0.00018265,0.0058057,0.15302459,0.24095714,0.00018265,0.0058057,0.15426999,0.25712768,0.0001,0.0042
+[H]C(=O)C([H])([H])N([H])C([H])(C#N)C([H])([H])[H],0.16031112,0.22560952,0.00011089,0.00843842,0.15447702,0.19291121,0.00015864,0.00544587,0.15447702,0.19291121,0.00015864,0.00544587,0.15486533,0.21245887,0.0001,0.0069
+[H]OC([H])([H])C([H])(OC([H])([H])[H])C([H])([H])[H],0.27589391,0.28832458,0.01013831,0.01279634,0.2844048,0.29651038,0.00552978,0.02202647,0.2844048,0.29651038,0.00552978,0.02202647,0.27909275,0.28811104,0.004,0.0128
+[H]C(=NC([H])([H])[H])OC([H])([H])C([H])([H])C([H])([H])[H],0.22570133,0.26220119,0.00065004,0.34660325,0.21655205,0.26395202,0.00111376,0.35711908,0.21655205,0.26395202,0.00111376,0.35711908,0.21661155,0.2576238,0.0004,0.3378
+[H]OC1([H])C([H])([H])C([H])([H])C1(O[H])C([H])([H])[H],0.2622724,0.26742367,0.00466464,0.0131012,0.27606312,0.2801791,0.00230951,0.00615964,0.27606312,0.2801791,0.00230951,0.00615964,0.26179117,0.26829212,0.0032,0.0092
+[H]C([H])([H])C#CC([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])[H],0.26873395,0.28007477,0.00017358,0.01010799,0.24237193,0.25307093,0.00012895,0.00601352,0.24237193,0.25307093,0.00012895,0.00601352,0.24055006,0.24986601,0.0001,0.0034
+[H]N1C(=O)C2([H])N3C([H])([H])C12C3([H])[H],0.17692096,0.20148848,0.01132692,0.03974291,0.17686437,0.20323303,0.00595269,0.02437074,0.17686437,0.20323303,0.00595269,0.02437074,0.18116682,0.20627029,0.0046,0.0302
+[H]OC([H])([H])C1([H])N(C([H])([H])[H])C1([H])C#N,0.24222184,0.25026672,0.07671449,0.01923976,0.22326363,0.23655912,0.04056029,0.02107921,0.22326363,0.23655912,0.04056029,0.02107921,0.2342696,0.24684154,0.05,0.0293
+[H]C1=C(C([H])([H])[H])C([H])([H])C([H])([H])N([H])C1=O,0.17251662,0.20611133,0.00130966,0.03517788,0.16443227,0.19677826,0.00061067,0.02129377,0.16443227,0.19677826,0.00061067,0.02129377,0.1771097,0.20862592,0.0006,0.0479
+[H]N1C(=O)C2(C([H])([H])[H])C([H])([H])C2([H])C1([H])[H],0.21433521,0.25897054,0.00137741,0.05641823,0.21069925,0.26812057,0.00147321,0.08596065,0.21069925,0.26812057,0.00147321,0.08596065,0.21151809,0.26226524,0.001,0.004
+[H]N=C1OC([H])([H])OC([H])(C([H])([H])[H])C1([H])[H],0.2394166,0.27204745,0.01805215,0.17239132,0.23176178,0.26845143,0.01030098,0.06039264,0.23176178,0.26845143,0.01030098,0.06039264,0.2341373,0.27192296,0.0099,0.1869
+[H]c1nn([H])c([H])c1C([H])([H])C([H])([H])[H],0.23464534,0.26207824,0.04553183,0.00477023,0.24514919,0.25276358,0.06336997,0.00707409,0.24514919,0.25276358,0.06336997,0.00707409,0.23931896,0.25488597,0.0777,0.0059
+[H]OC1([H])C([H])([H])C([H])([H])C([H])([H])C2([H])C([H])([H])C12[H],0.2629113,0.29552176,0.00560534,0.00721243,0.27494183,0.29743538,0.00579282,0.0042865,0.27494183,0.29743538,0.00579282,0.0042865,0.26311782,0.29230046,0.004,0.0043
+[H]c1nn[n-]c1C(N([H])[H])=[N+]([H])[H],0.1489947,0.15487964,0.00245147,0.00134307,0.1406894,0.15128534,0.00167284,0.00086104,0.1406894,0.15128534,0.00167284,0.00086104,0.15822055,0.17225511,0.0033,0.0037
+[H]c1nc2n(n1)C([H])(C([H])([H])[H])C2([H])[H],0.25301636,0.25604198,0.00451416,0.0203043,0.24517441,0.26170199,0.0031752,0.05691973,0.24517441,0.26170199,0.0031752,0.05691973,0.25488597,0.25866748,0.0061,0.0662
+[H]OC1([H])C(=O)C2([H])C([H])([H])C1([H])C2([H])[H],0.16288965,0.25872655,0.00017231,0.00433714,0.15705964,0.23240862,7.456e-05,0.00167376,0.15705964,0.23240862,7.456e-05,0.00167376,0.15948105,0.25396356,0.0001,0.0015
+[H]c1noc(=O)c(=O)o1,0.16444162,0.19225663,7.952e-05,1.54e-05,0.15402897,0.1829906,0.00034041,6.512e-05,0.15402897,0.1829906,0.00034041,6.512e-05,0.15941122,0.18620883,0.0001,0.0
+[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])OC1([H])C#N,0.24493292,0.27977878,0.00787142,0.01645394,0.23694246,0.26280622,0.00474756,0.00438126,0.23694246,0.26280622,0.00474756,0.00438126,0.24613596,0.26090919,0.006,0.0018
+[H]C(=O)C([H])(C([H])=O)N(C([H])([H])[H])C([H])([H])[H],0.14697633,0.15507769,0.00103502,0.00057922,0.13321675,0.1409657,0.00211811,0.00095222,0.13321675,0.1409657,0.00211811,0.00095222,0.14147388,0.1499152,0.0007,0.0005
+[H]C([H])([H])C([H])([H])C([H])(OC([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H],0.26280742,0.28931833,0.00840783,0.00066823,0.27564718,0.3014842,0.00296869,0.00157618,0.27564718,0.3014842,0.00296869,0.00157618,0.27572284,0.30030446,0.004,0.0006
+[H]OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],0.26592387,0.3189412,0.00046584,0.0224305,0.27854271,0.30873016,0.00123268,0.00855933,0.27854271,0.30873016,0.00123268,0.00855933,0.26251881,0.3117776,0.0001,0.0164
+[H]N1C(=O)C([H])(N2C([H])([H])C2([H])[H])C1([H])[H],0.2067589,0.25305878,0.00321755,0.02230602,0.19912923,0.25778736,0.00458229,0.00414044,0.19912923,0.25778736,0.00458229,0.00414044,0.20268355,0.26198594,0.0025,0.0107
+[H]c1c(N([H])[H])c([H])n([H])c1N([H])C([H])([H])[H],0.20003702,0.20185146,0.02916851,0.00823029,0.20159625,0.21376295,0.06678311,0.00956855,0.20159625,0.21376295,0.06678311,0.00956855,0.19663094,0.19815236,0.0144,0.0262
+[H]C1=NC2([H])C([H])([H])C2([H])C([H])([H])C([H])([H])O1,0.2124046,0.25971939,0.00915528,0.14477583,0.20075532,0.25554549,0.00984182,0.14213461,0.20075532,0.25554549,0.00984182,0.14213461,0.20399183,0.25654704,0.0087,0.1419
+[H]C([H])([H])C1([H])C([H])([H])OC2([H])C([H])([H])C1([H])C2([H])[H],0.26077916,0.27636043,0.00362023,0.00532878,0.27192183,0.28360258,0.00310837,0.00659812,0.27192183,0.28360258,0.00310837,0.00659812,0.27249257,0.28564516,0.0024,0.0045
+[H]OC1([H])C([H])=C([H])C2([H])C([H])([H])C1([H])C2([H])[H],0.23971044,0.2558618,0.05457378,0.10441513,0.22680059,0.24624318,0.03192128,0.10558628,0.22680059,0.24624318,0.03192128,0.10558628,0.23543455,0.24848056,0.123,0.0417
+[H]C(=O)N([H])c1noc([H])c1[H],0.2252196,0.24302981,0.22153969,0.09529566,0.19912273,0.2247808,0.00103911,0.1642452,0.19912273,0.2247808,0.00103911,0.1642452,0.20080934,0.22743055,0.0011,0.2413
+[H]OC1([H])C2([H])C([H])([H])C([H])(OC([H])([H])[H])C12[H],0.26842417,0.27698644,0.01396548,0.00991654,0.2695039,0.28611395,0.00606485,0.00939079,0.2695039,0.28611395,0.00606485,0.00939079,0.27207363,0.28219439,0.0106,0.0069
+[H]C([H])([H])C12N(C1([H])[H])C([H])(C#N)C2([H])[H],0.24971868,0.25822614,0.00539495,0.00807792,0.233928,0.2521009,0.00400732,0.00762813,0.233928,0.2521009,0.00400732,0.00762813,0.24597058,0.26251146,0.0049,0.0099
+[H]C1(C#N)OC(=O)C([H])([H])C1([H])[H],0.21922676,0.28213323,0.00054929,0.00597027,0.21293732,0.26586354,0.00092063,0.0032007,0.21293732,0.26586354,0.00092063,0.0032007,0.21307259,0.27077638,0.0005,0.0006
+[H]C#CC12C([H])=C([H])C([H])([H])C1([H])C2([H])[H],0.23531577,0.25142653,0.05995122,0.00846286,0.21587125,0.23315777,0.0352636,0.00978423,0.21587125,0.23315777,0.0352636,0.00978423,0.21973157,0.23081884,0.0316,0.0228
+[H]OC1([H])C(=O)OC1([H])C([H])([H])C([H])([H])[H],0.21336126,0.26980522,0.00067509,0.00034034,0.20489813,0.25999076,0.00165373,0.00210931,0.20489813,0.25999076,0.00165373,0.00210931,0.2070604,0.26659798,0.0007,0.0004
+[H]C([H])([H])OC1([H])OC([H])([H])C(=O)C1([H])[H],0.1626784,0.24934298,0.00011024,0.00798423,0.15835147,0.22804827,0.00013391,0.01163513,0.15835147,0.22804827,0.00013391,0.01163513,0.15966847,0.25170715,0.0001,0.012
+[H]N=C1OC2([H])C3([H])N([H])C1([H])C23[H],0.21421768,0.24010042,0.00869394,0.05271629,0.20814326,0.23410258,0.00724552,0.00751368,0.20814326,0.23410258,0.00724552,0.00751368,0.21589861,0.23685675,0.0064,0.0068
+[H]c1nc(F)c([H])c(F)c1[H],0.20004044,0.24551052,0.02012901,0.02447249,0.20295285,0.21081066,0.00251097,0.0244062,0.20295285,0.21081066,0.00251097,0.0244062,0.20800118,0.21184149,0.0315,0.0024
+[H]Oc1oc(N([H])[H])nc1N([H])[H],0.19503447,0.21216146,0.00660905,0.11490917,0.19959907,0.20867537,0.05923474,0.07005694,0.19959907,0.20867537,0.05923474,0.07005694,0.18639258,0.20742789,0.0099,0.0967
+[H]C([H])([H])C([H])([H])OC12C([H])([H])OC1([H])C2([H])[H],0.24648751,0.26988191,0.00294474,0.00152748,0.26020668,0.28388673,0.00249372,0.00240691,0.26020668,0.28388673,0.00249372,0.00240691,0.2534013,0.27871423,0.0032,0.001
+[H]OC1([H])C([H])([H])C1(N([H])[H])C([H])([H])C#N,0.24808878,0.27522139,0.00747192,0.04638849,0.23798073,0.25479368,0.01003,0.00251861,0.23798073,0.25479368,0.01003,0.00251861,0.24765003,0.27068818,0.0016,0.0375
+[H]N([H])C(=O)C1([H])C([H])([H])C1([H])C#N,0.21134817,0.2640905,0.00056898,0.01093496,0.20779384,0.2639599,0.00131683,0.01086308,0.20779384,0.2639599,0.00131683,0.01086308,0.20945278,0.26376828,0.0006,0.0049
+[H]N1C2(C#N)C([H])([H])C1(C([H])([H])[H])C2([H])[H],0.25287981,0.26701033,0.01649904,0.02271096,0.2305417,0.24704956,0.00329854,0.00422645,0.2305417,0.24704956,0.00329854,0.00422645,0.24666882,0.26564985,0.0065,0.0085
+[H]OC([H])([H])C#CC([H])(OC([H])([H])[H])C([H])([H])[H],0.25078738,0.26513835,0.00046024,0.00099987,0.22962232,0.24357691,4.894e-05,0.00062677,0.22962232,0.24357691,4.894e-05,0.00062677,0.22775394,0.24144307,0.0001,0.0013
+[H]Oc1c([H])c([H])c([H])c(=O)n1[H],0.16501938,0.18235438,0.16871345,3.92e-06,0.17072266,0.18116368,0.14789944,0.00015665,0.17072266,0.18116368,0.14789944,0.00015665,0.16852873,0.19448845,0.1588,0.0
+[H]C1=C(N([H])[H])C([H])([H])OC1=O,0.20358263,0.22016144,0.00131658,0.34794265,0.19472084,0.22038205,0.00032199,0.31499873,0.19472084,0.22038205,0.00032199,0.31499873,0.20532951,0.21749353,0.0017,0.3139
+[H]C#CC([H])([H])C([H])([H])C(=O)C([H])([H])C([H])([H])[H],0.17170097,0.27164725,5.68e-06,1.385e-05,0.16714621,0.23756318,6.6e-06,0.00074544,0.16714621,0.23756318,6.6e-06,0.00074544,0.16765042,0.24317029,0.0,0.0
+[H]C1=C2C([H])([H])C([H])(C([H])([H])[H])C2([H])C([H])([H])C1([H])[H],0.24215807,0.2610852,0.1962268,0.01675983,0.23414805,0.26811554,0.20206685,0.02155887,0.23414805,0.26811554,0.20206685,0.02155887,0.23133333,0.25734818,0.2071,0.0152
+[H]OC([H])([H])C([H])(C([H])([H])[H])C([H])([H])C([H])=O,0.16300171,0.26838013,7.918e-05,0.00059808,0.15742022,0.24265826,4.588e-05,0.00206408,0.15742022,0.24265826,4.588e-05,0.00206408,0.15770973,0.26569762,0.0001,0.0003
+[H]C#CC(C#C[H])(C([H])=O)C([H])([H])[H],0.16635768,0.25703087,0.00275572,0.00060323,0.15777083,0.21142521,0.00485628,0.00085785,0.15777083,0.21142521,0.00485628,0.00085785,0.15958762,0.22631337,0.003,0.0005
+[H]C1([H])C2([H])C([H])([H])C3([H])C([H])([H])C1([H])C3([H])C2([H])[H],0.29467054,0.3060978,0.00083803,0.00601028,0.30386691,0.31605142,0.00277836,0.00381499,0.30386691,0.31605142,0.00277836,0.00381499,0.29746006,0.30981519,0.0018,0.0055
+[H]C([H])([H])C1([H])C([H])([H])C2([H])OC([H])([H])C2([H])C1([H])[H],0.26237725,0.26745632,0.00252396,0.02571471,0.27495756,0.27921723,0.00868253,0.00981232,0.27495756,0.27921723,0.00868253,0.00981232,0.2709344,0.28130874,0.0011,0.028
+[H]C1([H])OC1([H])C([H])([H])N1C([H])([H])C1([H])[H],0.26867651,0.29016362,0.05250294,0.05177044,0.2786994,0.29561416,0.04604807,0.03064282,0.2786994,0.29561416,0.04604807,0.03064282,0.27503563,0.2916794,0.0325,0.0514
+[H]c1c(OC([H])([H])C([H])([H])[H])c([H])n([H])c1[H],0.21403343,0.24008138,4.96e-06,0.02818602,0.22254327,0.22791785,4.151e-05,0.07702888,0.22254327,0.22791785,4.151e-05,0.07702888,0.21246255,0.22511167,0.0,0.0959
+[H]Oc1nc([H])c([H])c([H])c1F,0.18307512,0.23410051,0.08085146,0.10540917,0.19170697,0.2040141,0.08340725,0.00277705,0.19170697,0.2040141,0.08340725,0.00277705,0.18954935,0.21137844,0.092,0.0031
+[H]OC12C([H])=C([H])C([H])([H])C1(O[H])C2([H])[H],0.23090708,0.24761042,0.0296763,0.08798086,0.21577276,0.23315636,0.01632205,0.08188778,0.21577276,0.23315636,0.01632205,0.08188778,0.22670291,0.24397142,0.0586,0.0751
+[H]OC1([H])C([H])([H])C([H])(N2C([H])([H])C2([H])[H])C1([H])[H],0.25898106,0.26447247,0.07100308,0.01129339,0.26692667,0.27701221,0.04501244,0.00714712,0.26692667,0.27701221,0.04501244,0.00714712,0.26381238,0.26785481,0.0089,0.0504
+[H]C#CC(=O)C([H])(C#N)C([H])([H])[H],0.15329114,0.21735565,0.00023906,0.00012444,0.14443835,0.18686432,0.000184,0.00016203,0.14443835,0.18686432,0.000184,0.00016203,0.14890827,0.18854241,0.0002,0.0001
+[H]Oc1c([H])c([H])nc(F)c1[H],0.1972922,0.21263343,0.01215125,0.00195539,0.20612979,0.20743431,0.0021225,0.0135532,0.20612979,0.20743431,0.0021225,0.0135532,0.20549855,0.21509748,0.0163,0.002
+[H]OC([H])([H])C([H])(C([H])([H])C([H])=O)C([H])([H])C([H])([H])[H],0.16251723,0.26586305,8.332e-05,0.00075466,0.157081,0.23947077,4.743e-05,0.00020446,0.157081,0.23947077,4.743e-05,0.00020446,0.15734959,0.26348531,0.0001,0.0004
+[H]c1c([H])c(N([H])[H])n(C([H])([H])C([H])([H])[H])c1[H],0.21089714,0.2313574,0.00434658,0.12223088,0.21772046,0.22522586,0.00280688,0.13961647,0.21772046,0.22522586,0.00280688,0.13961647,0.20548753,0.22132281,0.0034,0.1406
+[H]OC1([H])C([H])([H])C12C([H])([H])C([H])([H])C2([H])C([H])([H])[H],0.26358878,0.28522713,0.00613163,0.01831664,0.27762097,0.29453014,0.00070101,0.02351851,0.27762097,0.29453014,0.00070101,0.02351851,0.26243428,0.28347695,0.0028,0.0174
+[H]OC([H])([H])C1([H])N([H])C1([H])C([H])([H])C#N,0.26687796,0.2836102,0.00177147,0.01387953,0.27234807,0.27460029,0.00369887,0.01960477,0.27234807,0.27460029,0.00369887,0.01960477,0.2669324,0.28130874,0.0006,0.0003
+[H]C1([H])OC([H])(C2([H])C([H])([H])OC2([H])[H])C1([H])[H],0.2595488,0.26216669,0.00047035,0.00116988,0.27658469,0.27695361,0.00063085,0.00146241,0.27658469,0.27695361,0.00063085,0.00146241,0.26543303,0.26977312,0.0008,0.0012
+[H]C1([H])C([H])([H])C23OC([H])(C([H])([H])C12[H])C3([H])[H],0.25665971,0.26691356,0.01059801,0.00476687,0.27419491,0.29481519,0.0006349,0.00851438,0.27419491,0.29481519,0.0006349,0.00851438,0.27391845,0.28507187,0.002,0.0075
+[H]c1c([H])c([H])c(N([H])C([H])([H])[H])c([H])c1[H],0.17045629,0.20571226,0.03758755,0.30286084,0.17623175,0.20779147,0.0421104,0.22118016,0.17623175,0.20779147,0.0421104,0.22118016,0.17704722,0.20478562,0.0449,0.186
+n1nc2nonc2o1,0.14150114,0.21035184,0.07329901,0.10733609,0.16082114,0.17608113,0.03290299,0.00725234,0.16082114,0.17608113,0.03290299,0.00725234,0.16720943,0.18115947,0.041,0.0066
+[H]OC([H])(C([H])=O)C([H])([H])C([H])([H])[H],0.17101735,0.24013899,0.00026247,0.04267888,0.16652261,0.20629765,0.00023614,0.02762719,0.16652261,0.20629765,0.00023614,0.02762719,0.1663348,0.22946646,0.0002,0.0354
+[H]C(=O)C1([H])OC([H])([H])C1([H])C([H])([H])[H],0.15664688,0.22606855,1.681e-05,0.00384934,0.14950326,0.20424801,5.127e-05,0.00254134,0.14950326,0.20424801,5.127e-05,0.00254134,0.15182249,0.22206882,0.0,0.0032
+[H]N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],0.21581283,0.25723487,0.00034106,0.02798086,0.21348211,0.27471239,0.00073746,0.01610446,0.21348211,0.27471239,0.00073746,0.01610446,0.21256912,0.26857877,0.0003,0.0112
+[H]c1nnn(C([H])([H])[H])c1[H],0.22312012,0.24062486,0.00553579,0.07035762,0.21079003,0.24899751,0.00651823,0.09904236,0.21079003,0.24899751,0.00651823,0.09904236,0.21679897,0.24235445,0.0068,0.1105
+[H]C([H])([H])C1([H])N2C([H])([H])C2([H])C2([H])OC21[H],0.2489437,0.25810872,0.02824706,0.00321662,0.25018369,0.27045215,0.01547849,0.00516926,0.25018369,0.27045215,0.01547849,0.00516926,0.25679326,0.26822598,0.0242,0.0008
+[H]c1c(F)nnc(F)c1[H],0.14588104,0.18760155,0.00504924,0.053385,0.13560405,0.18379355,0.00463502,0.0,0.13560405,0.18379355,0.00463502,0.0,0.14812551,0.19517199,0.0049,0.0682
+[H]N=C1OC(C([H])=O)(C([H])([H])[H])C1([H])[H],0.15853523,0.24685197,5.31e-05,0.01728232,0.15241789,0.21195384,4.1e-06,0.00296223,0.15241789,0.21195384,4.1e-06,0.00296223,0.15331084,0.23889266,0.0,0.0093
+[H]C(=O)Oc1nc([H])no1,0.21402648,0.23870781,0.00173259,0.01210923,0.20459982,0.22444935,0.00203264,0.00685638,0.20459982,0.22444935,0.00203264,0.00685638,0.20482971,0.23496049,0.0015,0.0125
+[H]OC1([H])C2([H])N([H])C1([H])C1([H])OC12[H],0.24108473,0.26384011,0.03378153,0.0010823,0.26474296,0.26530997,0.01580126,0.00157756,0.26474296,0.26530997,0.01580126,0.00157756,0.25232454,0.27116225,0.0267,0.0011
+[H]C1=C([H])C2([H])OC([H])(C([H])([H])[H])C2([H])C1([H])[H],0.22524813,0.26319832,0.00952464,0.02510943,0.21538757,0.25472887,0.0049883,0.13317114,0.21538757,0.25472887,0.0049883,0.13317114,0.23398663,0.25456258,0.0127,0.1736
+[H]C1([H])C([H])([H])C([H])([H])C2([H])OC2([H])C1([H])[H],0.28174713,0.29694022,0.03487544,0.00421925,0.2962766,0.30658116,0.01377208,0.01930094,0.2962766,0.30658116,0.01377208,0.01930094,0.29792678,0.30543467,0.0227,0.0097
+[H]OC1([H])C2([H])C([H])([H])C3(C([H])([H])C3([H])[H])C12[H],0.26308942,0.27408498,0.00722174,0.02447642,0.2739663,0.28443906,0.0070899,0.00326964,0.2739663,0.28443906,0.0070899,0.00326964,0.26589974,0.27663055,0.005,0.02
+[H]C([H])([H])N(C([H])([H])C#N)C1([H])C([H])([H])C1([H])[H],0.227684,0.24445273,0.01772789,0.01634208,0.21436984,0.23689805,0.00248746,0.01138144,0.21436984,0.23689805,0.00248746,0.01138144,0.22737175,0.24756918,0.0055,0.0224
+[H]C1=C(N([H])[H])C2([H])OC2([H])C1=O,0.14264952,0.17935377,0.0014444,0.23831888,0.13645137,0.1781301,0.00045684,0.16106918,0.13645137,0.1781301,0.00045684,0.16106918,0.14563758,0.17927423,0.0004,0.1989
+[H]OC([H])([H])C([H])([H])C#CC#N,0.21994759,0.22948023,1.913e-05,0.00135781,0.18889407,0.19853317,1.88e-05,0.00086602,0.18889407,0.19853317,1.88e-05,0.00086602,0.18764573,0.1962414,0.0,0.0007
+[H]OC1([H])C([H])=C(C([H])([H])[H])C([H])(O[H])C1([H])[H],0.24706701,0.25803337,0.0299047,0.04527373,0.23145227,0.24557728,0.01807904,0.048848,0.23145227,0.24557728,0.01807904,0.048848,0.24712084,0.25363649,0.1042,0.1643
+[H]C1=C2C([H])([H])C([H])([H])C2([H])C([H])([H])C1=O,0.14787718,0.21566336,0.00041518,0.26564063,0.14352387,0.20771098,0.00023167,0.2238761,0.14352387,0.20771098,0.00023167,0.2238761,0.15136312,0.2084973,0.0003,0.2549
+[H]OC12C([H])([H])C3([H])C4([H])N(C41[H])C32[H],0.22964402,0.24916083,0.03041493,0.00706299,0.24842169,0.2676513,0.01368935,0.007823,0.24842169,0.2676513,0.01368935,0.007823,0.2398702,0.25655439,0.0177,0.0109
+[H]c1oc(OC([H])([H])[H])nc1N([H])[H],0.21850651,0.22444252,0.04382583,0.07065657,0.21673344,0.23140129,0.08235395,0.01595412,0.21673344,0.23140129,0.08235395,0.01595412,0.21200686,0.21982344,0.0356,0.0726
+[H]C([H])([H])C([H])([H])N1C([H])([H])C1([H])C1([H])C([H])([H])C1([H])[H],0.25082157,0.26431212,0.02462185,0.03903902,0.2586066,0.27147113,0.01518794,0.04074125,0.2586066,0.27147113,0.01518794,0.04074125,0.25895412,0.26892789,0.0174,0.0305
+[H]N=C([H])OC1([H])C([H])([H])OC1([H])[H],0.23922959,0.25624819,0.00263571,0.00016323,0.23216324,0.26305685,0.00231779,1.153e-05,0.23216324,0.26305685,0.00231779,1.153e-05,0.23105771,0.26164417,0.0017,0.0002
+[H]C(=O)N([H])C([H])([H])C([H])(C#N)C([H])([H])[H],0.21442964,0.26097421,0.00078511,0.09230835,0.21086947,0.26872926,0.00118492,0.10885234,0.21086947,0.26872926,0.00118492,0.10885234,0.20933518,0.26160375,0.001,0.0256
+[H]C([H])([H])OC(=O)N1C([H])([H])C1([H])[H],0.24135458,0.27221219,0.01811888,0.14531925,0.23768324,0.27661267,0.00972236,0.19957925,0.23768324,0.27661267,0.00972236,0.19957925,0.23755131,0.27451746,0.0098,0.1533
+[H]OC([H])(C([H])([H])[H])C([H])([H])N([H])C(=O)C([H])([H])[H],0.21836265,0.26160541,0.00049555,0.04889917,0.21425482,0.26505852,0.00078859,0.08052902,0.21425482,0.26505852,0.00078859,0.08052902,0.21559359,0.26220276,0.0005,0.0257
+[H]OC12C([H])([H])C([H])=C([H])C1([H])C2([H])[H],0.24149349,0.25874011,0.09887151,0.00271601,0.23307108,0.24593199,0.10668728,0.00936029,0.23307108,0.24593199,0.10668728,0.00936029,0.23215284,0.25651029,0.1172,0.0043
+[H]c1oc([H])c(N([H])[H])c1C#N,0.18625007,0.22298027,0.06196176,0.00442241,0.17441366,0.21718222,0.05209303,0.00109407,0.17441366,0.21718222,0.05209303,0.00109407,0.18552897,0.21821749,0.0595,0.0013
+[H]C#CC(=O)C([H])([H])C([H])(O[H])C([H])([H])[H],0.15350634,0.2102557,9.888e-05,0.00019383,0.14556165,0.16400667,5.62e-05,0.00083798,0.14556165,0.16400667,5.62e-05,0.00083798,0.15094785,0.18442649,0.0001,0.0
+[H]C([H])([H])OC([H])(C#N)C([H])(C([H])([H])[H])C([H])([H])[H],0.27604827,0.29726635,0.0032854,0.02213317,0.26381142,0.27649562,0.00128745,0.00122563,0.26381142,0.27649562,0.00128745,0.00122563,0.27305116,0.27606461,0.0007,0.001
+[H]C1([H])C2([H])OC3([H])C1([H])C([H])([H])C23[H],0.25806519,0.27334113,0.00088536,0.0155554,0.28330505,0.28999513,0.00201997,0.0129428,0.28330505,0.28999513,0.00201997,0.0129428,0.27251462,0.28877252,0.0002,0.0115
+[H]c1c([H])n(C([H])([H])[H])c(=O)n1C([H])([H])[H],0.21186573,0.22492511,0.16005164,0.02467943,0.2118305,0.24048452,0.17439299,0.01486679,0.2118305,0.24048452,0.17439299,0.01486679,0.21023187,0.22605613,0.1848,0.0283
+[H]C#CC([H])([H])C(=O)C([H])(C([H])([H])[H])C([H])([H])[H],0.16919608,0.25313631,0.00034126,0.0009385,0.16455289,0.23128455,0.00030656,0.00934953,0.16455289,0.23128455,0.00030656,0.00934953,0.16528744,0.24046921,0.0003,0.0
+[H]C([H])([H])OC1(C#N)C([H])([H])C1([H])[H],0.27068093,0.29174343,0.00057606,0.00108509,0.24750163,0.27088112,0.00067132,0.00176548,0.24750163,0.27088112,0.00067132,0.00176548,0.25043195,0.27939042,0.0005,0.0616
+[H]C#CC1(O[H])C(=O)OC1([H])[H],0.2089235,0.25644846,0.00367211,0.00313869,0.19557487,0.23247466,0.00475099,0.00214205,0.19557487,0.23247466,0.00475099,0.00214205,0.20106658,0.23070859,0.0035,0.0012
+[H]OC([H])([H])C1(C([H])([H])[H])C2([H])C([H])([H])C([H])([H])C21[H],0.26376528,0.28313829,0.00142549,0.02171189,0.27682894,0.28868517,0.0044145,0.01027038,0.27682894,0.28868517,0.0044145,0.01027038,0.26212926,0.283058,0.0013,0.011
+[H]C1=NC2([H])C([H])([H])N([H])C2([H])C([H])([H])O1,0.21622054,0.22571605,0.00892813,0.00547731,0.20319812,0.23380963,0.00648023,0.00410343,0.20319812,0.23380963,0.00648023,0.00410343,0.21130862,0.22834561,0.0071,0.005
+[H]C#CC([H])([H])C1(C([H])([H])[H])OC1([H])[H],0.26931507,0.27914074,0.00011425,0.01298781,0.24754027,0.25869414,9.57e-05,0.00710425,0.24754027,0.25869414,9.57e-05,0.00710425,0.24084405,0.25100524,0.0,0.0033
+[H]OC1([H])C([H])([H])C1([H])C([H])([H])C([H])=O,0.16238656,0.27204296,0.00021874,0.00561145,0.15681891,0.23172916,0.0003109,0.00081969,0.15681891,0.23172916,0.0003109,0.00081969,0.15708499,0.26292672,0.0001,0.0011
+[H]C#Cc1nn([H])nc1C([H])([H])[H],0.21526808,0.23753865,0.16661722,4.08e-06,0.20998039,0.21445273,0.19638592,0.00012115,0.20998039,0.21445273,0.19638592,0.00012115,0.20879129,0.21714441,0.2146,0.0001
+[H]N1C2([H])C3([H])C(=O)N([H])C2([H])C13[H],0.19202887,0.23106126,0.00236607,0.07320757,0.18645647,0.23367908,0.00169224,0.01687839,0.18645647,0.23367908,0.00169224,0.01687839,0.19190498,0.23777916,0.0014,0.0516
+[H]N=C1OC2([H])C([H])([H])C1(C([H])([H])[H])C2([H])[H],0.25224457,0.28686796,0.00963378,0.00019506,0.24431332,0.27838611,0.00933828,0.11811917,0.24431332,0.27838611,0.00933828,0.11811917,0.24563249,0.27720384,0.0074,0.177
+[H]C1=C([H])N([H])C([H])([H])C([H])=C([H])C1=O,0.13478025,0.15778191,0.00102721,0.12445121,0.12828016,0.15232165,0.0005921,0.0666765,0.12828016,0.15232165,0.0005921,0.0666765,0.1387875,0.15858436,0.0007,0.0903
+[H]C#CC([H])([H])C([H])(O[H])C([H])([H])[H],0.27079492,0.28369258,4.462e-05,0.00339061,0.24957781,0.26141133,3.899e-05,0.00287465,0.24957781,0.26141133,3.899e-05,0.00287465,0.24200901,0.25239069,0.0,0.0017
+[H]C([H])([H])C1([H])C(=O)C([H])([H])C2([H])C([H])([H])C12[H],0.16125813,0.25685903,3.081e-05,0.00172087,0.15806305,0.23473573,1.778e-05,0.00044012,0.15806305,0.23473573,1.778e-05,0.00044012,0.15890776,0.24942502,0.0,0.0011
+[H]OC([H])([H])C([H])([H])C1([H])C(=O)N([H])C1([H])[H],0.22343461,0.26630016,0.00081481,0.03317879,0.21880783,0.2732858,0.00148353,0.00540612,0.21880783,0.2732858,0.00148353,0.00540612,0.21754131,0.26580052,0.0009,0.0054
+[H]N1C(=O)C2(C([H])([H])[H])C([H])([H])C([H])([H])C12[H],0.21657234,0.25633484,0.00416187,0.04642499,0.21267954,0.27087619,0.00355812,0.05237898,0.21267954,0.27087619,0.00355812,0.05237898,0.21188559,0.26228361,0.0028,0.0378
+[H]C([H])([H])OC1([H])OC([H])([H])C([H])(C([H])([H])[H])C1([H])[H],0.28779152,0.29821876,0.00775173,0.02971609,0.29654355,0.30654071,0.00714989,0.02478992,0.29654355,0.30654071,0.00714989,0.02478992,0.2969566,0.303509,0.0053,0.0308
+[H]Oc1nn([H])c(N([H])[H])c1[H],0.21581283,0.23464414,0.01158471,0.0396865,0.22408929,0.23921934,0.02609088,0.05102433,0.22408929,0.23921934,0.02609088,0.05102433,0.2123229,0.23395723,0.0111,0.0912
+[H]c1nn([H])c(=O)n1C([H])([H])C([H])([H])[H],0.22801832,0.24775614,0.09412645,0.0026257,0.22853665,0.24590711,0.10077486,0.00351384,0.22853665,0.24590711,0.10077486,0.00351384,0.22926802,0.24854304,0.1104,0.0014