diff --git "a/valid_data.csv" "b/valid_data.csv"
new file mode 100644--- /dev/null
+++ "b/valid_data.csv"
@@ -0,0 +1,2180 @@
+smiles,E1-CC2,E2-CC2,f1-CC2,f2-CC2,E1-PBE0,E2-PBE0,f1-PBE0,f2-PBE0,E1-PBE0.1,E2-PBE0.1,f1-PBE0.1,f2-PBE0.1,E1-CAM,E2-CAM,f1-CAM,f2-CAM
+[H]N(c1nn([H])c(=O)n1[H])C([H])([H])[H],0.21309323,0.23464387,0.00733981,0.07875235,0.2238378,0.24094651,0.02543837,0.09777817,0.2238378,0.24094651,0.02543837,0.09777817,0.21587656,0.23484656,0.0085,0.0502
+[H]OC([H])(C([H])=O)C1([H])C([H])([H])C1([H])C([H])([H])[H],0.17021238,0.24017904,0.00097373,0.02360931,0.1649019,0.20513672,0.00127674,0.01418367,0.1649019,0.20513672,0.00127674,0.01418367,0.16559614,0.22955099,0.0008,0.0176
+[H]C#CC1([H])OC([H])=NC([H])([H])C1([H])[H],0.22932468,0.26122414,0.00727004,0.00204065,0.21825298,0.23917001,0.00762612,0.00126157,0.21825298,0.23917001,0.00762612,0.00126157,0.22097369,0.23403073,0.0065,0.0004
+[H]C#CC1([H])N2C([H])([H])C2(C([H])([H])[H])C1([H])[H],0.24713861,0.25366723,0.00603045,0.00685751,0.23012302,0.24149611,0.00426678,0.0027202,0.23012302,0.24149611,0.00426678,0.0027202,0.22994788,0.24337608,0.0012,0.0047
+[H]OC([H])([H])C([H])([H])C1([H])C([H])([H])C1([H])C([H])([H])[H],0.26590826,0.29840484,0.00066583,0.00917673,0.27864029,0.30202865,0.00087342,0.00993635,0.27864029,0.30202865,0.00087342,0.00993635,0.2626952,0.29258343,0.0002,0.0076
+[H]C([H])([H])C([H])([H])C1([H])C([H])([H])C12C([H])([H])C([H])([H])C2([H])[H],0.28434222,0.29435016,0.0296667,0.00805816,0.29588597,0.30362208,0.03066938,0.00071936,0.29588597,0.30362208,0.03066938,0.00071936,0.28571498,0.29375573,0.0263,0.0035
+[H]OC(C([H])([H])[H])(C([H])([H])[H])C1(O[H])C([H])([H])C1([H])[H],0.26854224,0.28672309,0.00280573,0.01560329,0.27201659,0.29120081,0.00115389,0.00385251,0.27201659,0.29120081,0.00115389,0.00385251,0.27043461,0.28558636,0.0021,0.0043
+[H]c1nn2c(c1C([H])([H])[H])C([H])([H])C2([H])[H],0.23144786,0.26101055,0.05900402,0.02096522,0.2400283,0.25498859,0.07417451,0.00699557,0.2400283,0.25498859,0.07417451,0.00699557,0.23613279,0.24909428,0.0908,0.0003
+[H]OC([H])(C([H])([H])[H])C1([H])N2C([H])([H])C([H])([H])C21[H],0.25204321,0.26104058,0.00110515,0.01191091,0.26230853,0.27638124,0.01394588,0.00592753,0.26230853,0.27638124,0.01394588,0.00592753,0.26111866,0.26560207,0.0066,0.0101
+[H]Oc1c(C([H])([H])C([H])([H])[H])c([H])nn1[H],0.21295659,0.23633899,0.00481154,0.07117423,0.21431765,0.24372465,0.00656408,0.07850717,0.21431765,0.24372465,0.00656408,0.07850717,0.20660838,0.23757704,0.0045,0.0966
+[H]C([H])([H])C(=O)C1([H])C2([H])C([H])([H])C1([H])C2([H])[H],0.16130024,0.25845221,0.00042411,0.02741212,0.1566187,0.26186522,0.00031699,0.02316664,0.1566187,0.26186522,0.00031699,0.02316664,0.15861009,0.27272409,0.0002,0.0379
+[H]C#CC1([H])N(C(=O)N([H])[H])C1([H])[H],0.23322442,0.25172426,0.002532,0.00288258,0.22943818,0.23236936,0.0012347,0.00740815,0.22943818,0.23236936,0.0012347,0.00740815,0.22784214,0.2301647,0.0035,0.0019
+[H]C1([H])N(C2([H])C([H])([H])C3([H])C([H])([H])C23[H])C1([H])[H],0.26188979,0.27532563,0.07872963,0.00394611,0.27309081,0.28942041,0.05267872,0.02722765,0.27309081,0.28942041,0.05267872,0.02722765,0.2712431,0.28184528,0.0604,0.0079
+[H]N1C(=O)C2(OC([H])([H])[H])C([H])([H])C12[H],0.19662898,0.23663808,0.00816238,0.01896899,0.19141084,0.23576855,0.00659336,0.00354122,0.19141084,0.23576855,0.00659336,0.00354122,0.19378287,0.23883754,0.0053,0.005
+[H]C#CC12C([H])([H])N(C1([H])[H])C2([H])C([H])([H])[H],0.25119742,0.25200322,0.00015024,0.00128867,0.23825371,0.24228207,1.639e-05,0.0018368,0.23825371,0.24228207,1.639e-05,0.0018368,0.23281433,0.24143939,0.0,0.0007
+[H]c1c([H])c(C([H])([H])C([H])([H])[H])n([H])c1C([H])([H])[H],0.21223183,0.23479462,0.02158973,0.28588076,0.21698797,0.22918673,0.08246281,0.27586212,0.21698797,0.22918673,0.08246281,0.27586212,0.2072221,0.22291038,0.0335,0.2813
+[H]OC([H])(C#N)C(=NC([H])([H])[H])N([H])[H],0.2140251,0.25220085,0.00371089,0.02467421,0.20040725,0.23796955,0.00208968,0.10045759,0.20040725,0.23796955,0.00208968,0.10045759,0.20743892,0.24690034,0.0024,0.1355
+[H]C([H])([H])C1([H])OC([H])([H])C([H])(C([H])([H])C([H])([H])[H])O1,0.28277393,0.29333556,0.03466969,0.02554834,0.29441035,0.30798668,0.03466055,0.02549178,0.29441035,0.30798668,0.03466055,0.02549178,0.28984928,0.30298716,0.0334,0.0142
+[H]C([H])([H])OC(=NC([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H],0.23256592,0.26365856,0.00232907,0.07620478,0.22223035,0.26849769,0.00161197,0.2856519,0.22223035,0.26849769,0.00161197,0.2856519,0.22560043,0.26767474,0.0013,0.2414
+[H]c1oc(=O)n([H])c(=O)c1[H],0.18503989,0.22287348,9.87e-06,0.12465185,0.17672411,0.21481785,8.415e-05,0.06933803,0.17672411,0.21481785,8.415e-05,0.06933803,0.18620148,0.21837552,0.0,0.1425
+[H]OC([H])([H])C1(C([H])=O)OC1([H])C([H])([H])[H],0.15296483,0.22328761,0.00060008,0.00290883,0.14716235,0.20772665,0.0004718,0.00235075,0.14716235,0.20772665,0.0004718,0.00235075,0.1486988,0.22422233,0.0006,0.0014
+[H]N1C2([H])C([H])([H])C3(C([H])([H])[H])OC3([H])C12[H],0.24371835,0.26705131,0.00432507,0.00197683,0.25235518,0.27543607,0.00415822,0.02025944,0.25235518,0.27543607,0.00415822,0.02025944,0.24469171,0.2778543,0.0031,0.0188
+[H]OC([H])([H])C([H])([H])C([H])([H])C(O[H])(C([H])([H])[H])C([H])([H])[H],0.26437935,0.26520852,0.01622222,0.00040612,0.27506253,0.27739054,0.00822351,0.00126246,0.27506253,0.27739054,0.00822351,0.00126246,0.26196757,0.26702427,0.0001,0.0109
+[H]C1=C(C([H])([H])[H])C([H])([H])C2([H])N([H])C12[H],0.22855467,0.24948656,0.02713411,0.04273606,0.2145526,0.24356145,0.02159851,0.22711392,0.2145526,0.24356145,0.02159851,0.22711392,0.22547181,0.24238753,0.0721,0.1624
+[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]C([H])([H])C1=NC([H])([H])C(C([H])([H])[H])(C([H])([H])[H])O1,0.25043436,0.26384588,0.00606467,0.01040112,0.24044253,0.26301155,0.00628899,0.12892049,0.24044253,0.26301155,0.00628899,0.12892049,0.24406697,0.26302227,0.005,0.1441
+[H]C1=C2N([H])C3([H])C([H])(C1=O)C23[H],0.11493256,0.13528638,0.01058298,0.0086598,0.1147762,0.12690287,0.00467815,0.01237194,0.1147762,0.12690287,0.00467815,0.01237194,0.12704609,0.134712,0.0031,0.0354
+[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]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]N(C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H],0.21699199,0.25229891,0.0005018,0.01003137,0.21407683,0.26430015,0.00069924,0.04444032,0.21407683,0.26430015,0.00069924,0.04444032,0.21481451,0.25384964,0.0004,0.0137
+[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]C#CC([H])([H])C#CC([H])([H])OC([H])([H])[H],0.25598438,0.26981363,0.00283826,0.01549632,0.23160305,0.24529535,0.00023542,0.00083188,0.23160305,0.24529535,0.00023542,0.00083188,0.23038152,0.24193918,0.0,0.0004
+[H]N=C1N([H])C([H])=NC1([H])C([H])([H])[H],0.21235664,0.21416575,0.02166809,0.16836371,0.20346301,0.21633688,0.01045809,0.14462773,0.20346301,0.21633688,0.01045809,0.14462773,0.20997462,0.21476306,0.0103,0.1503
+[H]Oc1nc([H])c([H])nc1O[H],0.17252214,0.23001146,0.13675575,0.17503746,0.18001404,0.18277879,0.13514872,0.00374908,0.18001404,0.18277879,0.13514872,0.00374908,0.17668341,0.18796545,0.1492,0.0041
+[H]OC1([H])C2([H])OC([H])(C([H])([H])[H])C1([H])C2([H])[H],0.24544994,0.26770961,0.0029032,0.02066187,0.25827448,0.28327401,0.00256168,0.0213298,0.25827448,0.28327401,0.00256168,0.0213298,0.25014898,0.28205842,0.0023,0.0178
+[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]OC([H])([H])C#CC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],0.24723398,0.26803259,0.00023725,0.0022241,0.22661381,0.24867777,0.00220303,0.02197967,0.22661381,0.24867777,0.00220303,0.02197967,0.22400919,0.24526132,0.0009,0.0214
+[H]N([H])c1nnoc(=O)n1,0.13182192,0.17592491,0.00494213,0.02396454,0.12141026,0.16715337,0.00440195,0.02076897,0.12141026,0.16715337,0.00440195,0.02076897,0.13097827,0.1822546,0.005,0.0345
+[H]c1oc([H])c(C([H])([H])[H])c1N([H])[H],0.21000284,0.21834923,0.00433651,0.07146094,0.21513708,0.21962773,0.06996165,0.00609022,0.21513708,0.21962773,0.06996165,0.00609022,0.20526336,0.21431839,0.0039,0.0917
+[H]C([H])([H])C1([H])C2([H])C(=O)C1([H])C2([H])[H],0.19143164,0.27355089,2.398e-05,0.01528641,0.18557146,0.28829106,2.06e-06,0.00972514,0.18557146,0.28829106,2.06e-06,0.00972514,0.18519823,0.28158436,0.0,0.0098
+[H]C([H])([H])N1C([H])([H])C1([H])C([H])([H])C1([H])OC1([H])[H],0.25750341,0.26739921,0.03060618,0.028245,0.26515766,0.27384777,0.02204571,0.03675323,0.26515766,0.27384777,0.02204571,0.03675323,0.26521621,0.27207363,0.0248,0.0282
+[H]OC([H])(C([H])([H])[H])C1([H])N2C([H])([H])C2([H])C1([H])[H],0.25314306,0.26552795,0.00692063,0.01029658,0.25875937,0.27778043,0.0034753,0.00170204,0.25875937,0.27778043,0.0034753,0.00170204,0.25750987,0.26989807,0.0048,0.0082
+[H]c1c(OC([H])([H])[H])c([H])n([H])c1[H],0.21476135,0.2220057,8.56e-06,0.06583988,0.22258439,0.22836933,1.5e-05,0.07738351,0.22258439,0.22836933,1.5e-05,0.07738351,0.21255075,0.22560043,0.0,0.0975
+[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]c1c(C#N)nc(N([H])[H])n1[H],0.21874439,0.22030963,0.06459436,0.06144028,0.20589361,0.22041412,0.11752026,0.00430877,0.20589361,0.22041412,0.11752026,0.00430877,0.20885744,0.2135687,0.1444,0.0055
+[H]C([H])([H])C1([H])N2C([H])([H])C([H])(C#N)C21[H],0.24963965,0.25284407,0.00490875,0.00113772,0.24192397,0.24727213,0.00799007,0.00870093,0.24192397,0.24727213,0.00799007,0.00870093,0.25299706,0.26016317,0.0025,0.0126
+[H]OC([H])([H])C1([H])C([H])=C([H])C2([H])N([H])C21[H],0.22031758,0.24800962,0.01094811,0.14067808,0.20593882,0.23472005,0.00837428,0.12562423,0.20593882,0.23472005,0.00837428,0.12562423,0.21983079,0.23629816,0.0146,0.1589
+[H]ON=C(C([H])([H])[H])C([H])([H])[H],0.23718975,0.26226083,0.00328793,0.00624889,0.22767417,0.25913538,0.0031181,0.20722087,0.22767417,0.25913538,0.0031181,0.20722087,0.23204259,0.25625305,0.0026,0.0037
+[H]C1=NC([H])([H])C([H])(C#N)N1C([H])([H])[H],0.21609182,0.22915733,0.09979714,0.01186708,0.20701302,0.22529345,0.02980945,0.0031493,0.20701302,0.22529345,0.02980945,0.0031493,0.21478143,0.22994788,0.071,0.0085
+[H]N1C(=O)C2([H])C1([H])C2(C([H])([H])[H])C([H])([H])[H],0.20301807,0.23372676,0.00774001,0.03203467,0.19930671,0.23620414,0.00526516,0.01452642,0.19930671,0.23620414,0.00526516,0.01452642,0.20042347,0.23670975,0.0047,0.016
+[H]c1nc(C([H])([H])C([H])([H])[H])c(N([H])[H])o1,0.2103346,0.2111494,0.03022161,0.12842513,0.20720683,0.2164665,0.15088772,0.01000951,0.20720683,0.2164665,0.15088772,0.01000951,0.20251451,0.20642464,0.0182,0.1438
+[H]C1([H])OC2(C([H])([H])C1=O)C([H])([H])C2([H])[H],0.16132258,0.21925769,0.00022897,0.00762445,0.15733511,0.19719301,0.00023418,0.00907761,0.15733511,0.19719301,0.00023418,0.00907761,0.15858069,0.22014316,0.0001,0.0096
+[H]N=C1OC([H])(C([H])([H])[H])C1([H])C([H])([H])O[H],0.25495493,0.27536179,0.01386392,0.14023223,0.24673456,0.25526854,0.01560826,0.00404057,0.24673456,0.25526854,0.01560826,0.00404057,0.24807632,0.27464976,0.0106,0.064
+[H]OC1([H])C([H])([H])C([H])([H])C([H])([H])C12N([H])C2([H])[H],0.25274301,0.25872497,0.03745059,0.01780159,0.25963101,0.26821188,0.03386037,0.01177441,0.25963101,0.26821188,0.03386037,0.01177441,0.25794719,0.25935101,0.025,0.0166
+[H]OC([H])([H])C1([H])C([H])([H])OC1(C([H])([H])[H])C([H])([H])[H],0.26100257,0.26659396,0.00370044,0.00048484,0.27304709,0.27793344,0.00181265,0.00360694,0.27304709,0.27793344,0.00181265,0.00360694,0.2639557,0.27320183,0.0001,0.0022
+[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]OC([H])([H])C([H])([H])C([H])([H])C#N,0.27052567,0.31440921,0.00034521,0.02001482,0.28001431,0.28779241,0.00216936,4.745e-05,0.28001431,0.28779241,0.00216936,4.745e-05,0.26710145,0.28252514,0.0,0.0
+[H]OC([H])([H])C([H])([H])C1(C([H])([H])[H])OC([H])([H])C1([H])[H],0.25810409,0.26628275,0.00356146,0.00808005,0.27093277,0.27886313,0.00157185,0.00378363,0.27093277,0.27886313,0.00157185,0.00378363,0.26393733,0.27003037,0.0058,0.0014
+[H]c1nn([H])c(OC([H])([H])[H])c1N([H])[H],0.22314537,0.22727577,0.01753425,0.08034385,0.22880151,0.23631797,0.08620693,0.00204855,0.22880151,0.23631797,0.08620693,0.00204855,0.21972789,0.2287425,0.0108,0.1154
+[H]C(=O)OC1([H])C(=O)N([H])C1([H])[H],0.21328218,0.21545055,0.00177556,0.00221888,0.20709757,0.2099867,0.00247888,0.00316302,0.20709757,0.2099867,0.00247888,0.00316302,0.2068105,0.20951893,0.0016,0.0019
+[H]C(=O)C([H])([H])C([H])(C#N)C([H])([H])[H],0.16144507,0.28263388,0.00010924,0.04714683,0.15573609,0.27064503,0.00011039,0.00219244,0.15573609,0.27064503,0.00011039,0.00219244,0.15604131,0.28046718,0.0001,0.001
+[H]N=c1c(N([H])[H])noc([H])c1[H],0.17887614,0.19113746,0.20358998,0.00094859,0.1759762,0.18213195,0.09693085,0.00095371,0.1759762,0.18213195,0.09693085,0.00095371,0.18289772,0.18935457,0.19,0.0015
+[H]C1([H])C2([H])C3([H])C1([H])C1([H])C2([H])C31[H],0.27032752,0.27881461,0.00043856,0.00043379,0.28830695,0.29773462,0.00162669,0.00029371,0.28830695,0.29773462,0.00162669,0.00029371,0.27900455,0.28287793,0.0003,0.0008
+[H]C1([H])OC([H])([H])C2([H])C([H])([H])C2([H])C([H])([H])O1,0.28373365,0.29258587,9.004e-05,0.0044207,0.2943021,0.29643332,0.00970572,0.00400219,0.2943021,0.29643332,0.00970572,0.00400219,0.29539843,0.299507,0.0011,0.0032
+[H]c1nn([H])nc1N([H])C([H])([H])C([H])([H])[H],0.19712271,0.23425546,0.08351083,0.01270378,0.19974648,0.23822778,0.08234507,0.00022774,0.19974648,0.23822778,0.08234507,0.00022774,0.20294447,0.23332514,0.1065,0.0123
+[H]C1([H])OC23C([H])([H])OC12C([H])([H])C3([H])[H],0.21984568,0.22875528,0.00138647,0.01265527,0.2383641,0.2465147,6.829e-05,0.00609132,0.2383641,0.2465147,6.829e-05,0.00609132,0.22859183,0.24242427,0.0007,0.0116
+[H]C#CC([H])(C([H])([H])[H])C1([H])C([H])([H])C1([H])O[H],0.27088059,0.27738714,0.00026449,0.00594637,0.2501602,0.26045422,0.00010679,0.00802323,0.2501602,0.26045422,0.00010679,0.00802323,0.24336506,0.25231352,0.0001,0.0063
+[H]C1([H])N2C3([H])C4([H])C([H])([H])C([H])(C24[H])C13[H],0.23582757,0.25112925,0.00835699,0.00874002,0.25810581,0.2710665,0.00530453,0.00489162,0.25810581,0.2710665,0.00530453,0.00489162,0.25000199,0.26843177,0.0092,0.0035
+[H]C1([H])OC2([H])C([H])([H])C2([H])C12OC2([H])[H],0.26379023,0.26935867,0.00303662,0.00402289,0.269646,0.27909694,0.01101595,0.00384568,0.269646,0.27909694,0.01101595,0.00384568,0.27342601,0.2738817,0.0027,0.0043
+[H]C([H])([H])N1C([H])(C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H],0.23139822,0.26245014,0.00963772,0.01918661,0.24186492,0.26915691,0.00686722,0.01022757,0.24186492,0.26915691,0.00686722,0.01022757,0.24039204,0.26899771,0.0079,0.0136
+[H]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]OC([H])([H])C1([H])C([H])([H])C1([H])N1C([H])([H])C1([H])[H],0.26199845,0.26368788,0.00310663,0.06039153,0.27038879,0.27260505,0.04107399,0.00619294,0.27038879,0.27260505,0.04107399,0.00619294,0.25894677,0.27077638,0.0026,0.0389
+[H]OC([H])(C([H])([H])C#N)C1([H])N([H])C1([H])[H],0.26421834,0.2799963,0.00573308,0.01730517,0.25326378,0.27435565,0.00472883,0.01868488,0.25326378,0.27435565,0.00472883,0.01868488,0.26391161,0.27843494,0.0022,0.0103
+[H]C(=O)C1(C([H])([H])C([H])([H])[H])OC1([H])C([H])([H])[H],0.15922882,0.23417777,0.00018191,0.01058835,0.15314416,0.21914844,0.0001801,0.00285997,0.15314416,0.21914844,0.0001801,0.00285997,0.15457501,0.23656643,0.0002,0.0036
+[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]C(=O)C([H])(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])[H],0.15416242,0.16551795,0.00580344,0.00146882,0.1484014,0.15812883,0.00661274,0.00150772,0.1484014,0.15812883,0.00661274,0.00150772,0.15050686,0.16141774,0.0035,0.0011
+[H]C(=O)C1([H])C2([H])OC1([H])C([H])([H])C2([H])[H],0.15403703,0.21845483,0.00054928,0.00843888,0.14954902,0.20164141,0.00035247,0.00615583,0.14954902,0.20164141,0.00035247,0.00615583,0.15075308,0.23013898,0.0002,0.0091
+[H]OC([H])([H])C([H])([H])C1([H])OC1(C([H])([H])[H])C([H])([H])[H],0.26829021,0.28301332,0.00091901,0.01528553,0.28082203,0.30116649,0.00059012,0.01180653,0.28082203,0.30116649,0.00059012,0.01180653,0.26475684,0.30064991,0.0003,0.0195
+[H]C1([H])C([H])([H])C1([H])C#CC1([H])C([H])([H])C1([H])[H],0.24728315,0.25597863,-1.2e-07,0.00508023,0.22434643,0.23307655,8.405e-05,0.00377066,0.22434643,0.23307655,8.405e-05,0.00377066,0.22398714,0.2316604,0.0001,0.0028
+[H]c1nc(N([H])C([H])([H])[H])c([H])n1C([H])([H])[H],0.20129125,0.21419645,0.07973549,0.01249711,0.20195423,0.22269541,0.08253247,0.00867342,0.20195423,0.22269541,0.08253247,0.00867342,0.20338547,0.21318284,0.0951,0.015
+[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]OC([H])([H])C1([H])N(C([H])([H])C#N)C1([H])[H],0.25100269,0.26787921,0.0318708,0.00932514,0.24163561,0.26034123,0.00339914,0.03134775,0.24163561,0.26034123,0.00339914,0.03134775,0.25372102,0.26044982,0.0104,0.022
+[H]C#CC([H])(O[H])C([H])(C([H])([H])[H])C([H])([H])O[H],0.26110004,0.26693984,0.0014822,0.00084032,0.23966965,0.2558347,0.0004397,0.00502345,0.23966965,0.2558347,0.0004397,0.00502345,0.23362649,0.24887378,0.0002,0.0033
+[H]OC1([H])C([H])([H])C2(C([H])([H])[H])C([H])([H])C12[H],0.25818709,0.28039829,0.00554013,0.01404755,0.27229387,0.28740029,0.00441043,0.01204815,0.27229387,0.28740029,0.00441043,0.01204815,0.25812359,0.27857459,0.0038,0.0106
+[H]C([H])([H])C([H])(C([H])([H])[H])C1([H])C(=O)OC1([H])[H],0.22377398,0.28595434,0.00112627,0.06321747,0.21708496,0.29285271,0.0019052,0.03884713,0.21708496,0.29285271,0.0019052,0.03884713,0.21699007,0.29389538,0.0012,0.0536
+[H]N(C(=O)C([H])([H])N1C([H])([H])C1([H])[H])C([H])([H])[H],0.21895822,0.26383526,0.00073454,0.06782552,0.21553546,0.26542911,0.00107276,0.00184461,0.21553546,0.26542911,0.00107276,0.00184461,0.21638738,0.26827743,0.0006,0.0328
+[H]C1=C([H])C2(C([H])([H])[H])C([H])(C([H])([H])[H])C2([H])C1([H])[H],0.23717503,0.2593983,0.11001662,0.0088487,0.22861543,0.24931454,0.10550375,0.02266454,0.22861543,0.24931454,0.10550375,0.02266454,0.22870208,0.25716075,0.1195,0.0102
+[H]C1=C2C([H])([H])C([H])([H])[N+]2([H])[C-]([H])C1=O,0.12174836,0.13592843,0.02847381,0.00498482,0.12130153,0.13239739,0.02163295,0.00378254,0.12130153,0.13239739,0.02163295,0.00378254,0.13254379,0.1509552,0.0251,0.002
+[H]OC1([H])C([H])([H])N2C([H])([H])C2([H])C1([H])[H],0.24346075,0.2685189,0.00271047,0.01097666,0.24920265,0.27622622,0.00261078,0.00607149,0.24920265,0.27622622,0.00261078,0.00607149,0.2476537,0.27195603,0.0024,0.0071
+[H]N1C2(C([H])([H])[H])C3([H])C([H])([H])C3([H])C12C([H])([H])[H],0.27508276,0.29131684,0.01058586,0.00251953,0.292117,0.29994545,0.00201149,0.00063655,0.292117,0.29994545,0.00201149,0.00063655,0.27762278,0.29502726,0.0098,0.0094
+[H]OC1([H])C(=O)N([H])C([H])([H])C1([H])O[H],0.21908718,0.26344172,0.00084588,0.15627081,0.21621534,0.26479032,0.00101104,0.02129233,0.21621534,0.26479032,0.00101104,0.02129233,0.21646823,0.26882132,0.0007,0.1085
+[H]OC([H])(C#N)C1([H])C([H])([H])OC1([H])[H],0.26113588,0.2707948,0.0003761,0.00654952,0.24508208,0.26275713,0.0001929,0.00451139,0.24508208,0.26275713,0.0001929,0.00451139,0.26519048,0.26676335,0.0011,0.0008
+[H]OC([H])([H])C1([H])N2C([H])([H])C2([H])C([H])([H])C1([H])[H],0.25887957,0.26755738,0.00589979,0.01220152,0.26752335,0.27565229,0.00182201,0.00843286,0.26752335,0.27565229,0.00182201,0.00843286,0.26460617,0.27122472,0.005,0.0142
+[H]C([H])([H])C([H])([H])C12C([H])([H])OC1([H])C2([H])C([H])([H])[H],0.24375833,0.25289541,0.00699074,0.00895007,0.2584731,0.26739322,0.00989004,0.00747175,0.2584731,0.26739322,0.00989004,0.00747175,0.25176228,0.2640586,0.0048,0.0125
+[H]N1C(=O)C([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.20895297,0.25015653,0.00102477,0.11719731,0.20630449,0.25955205,0.00107786,0.07928332,0.20630449,0.25955205,0.00107786,0.07928332,0.20731397,0.25369897,0.0008,0.057
+[H]N([H])C(=O)C#CC1([H])C([H])([H])C1([H])[H],0.19063396,0.23514744,0.00014973,0.25796253,0.18002335,0.21394157,9.211e-05,0.18817067,0.18002335,0.21394157,9.211e-05,0.18817067,0.18581194,0.21366058,0.0001,0.1942
+[H]C1=C([H])C2([H])N([H])C1([H])C1([H])OC21[H],0.19058165,0.24663429,0.01100783,0.00936473,0.18316025,0.21784733,0.00844348,0.00887632,0.18316025,0.21784733,0.00844348,0.00887632,0.19561666,0.23619159,0.018,0.0276
+[H]OC([H])([H])C1(O[H])C([H])([H])C([H])(C([H])([H])[H])C1([H])[H],0.26583728,0.28145473,0.01583746,0.00194422,0.27727686,0.28125093,0.0074268,0.00789292,0.27727686,0.28125093,0.0074268,0.00789292,0.26719332,0.27919197,0.0117,0.0013
+[H]C(=O)N1C(=O)C([H])([H])C1([H])C([H])([H])[H],0.17400895,0.20575554,0.00160775,0.00070765,0.16618216,0.19663395,0.0014768,0.00016694,0.16618216,0.19663395,0.0014768,0.00016694,0.16974513,0.19916664,0.0015,0.0002
+[H]c1c([H])c(F)c([H])c(F)c1[H],0.19208698,0.23994303,0.01449779,0.00061043,0.20227714,0.23299109,0.01653942,4.345e-05,0.20227714,0.23299109,0.01653942,4.345e-05,0.19960029,0.22815084,0.0157,0.0
+[H]C#CC#CC([H])([H])C([H])(O[H])C([H])([H])[H],0.20215758,0.21073853,1.334e-05,0.00318223,0.17429088,0.18228139,9.23e-06,0.00276143,0.17429088,0.18228139,9.23e-06,0.00276143,0.17303787,0.18031791,0.0,0.0012
+[H]N=C1OC2([H])C(=C1[H])C([H])([H])C2([H])[H],0.20457843,0.21037569,0.22926448,0.00080018,0.19495086,0.19906333,0.03023763,0.20295048,0.19495086,0.19906333,0.03023763,0.20295048,0.20425275,0.21267202,0.3045,0.0131
+[H]N(C(C#N)=NC([H])([H])C([H])([H])[H])C([H])([H])[H],0.19628029,0.20909016,0.00390817,0.25226445,0.18053008,0.19658481,0.00227839,0.18426068,0.18053008,0.19658481,0.00227839,0.18426068,0.18846892,0.20306575,0.0024,0.2121
+[H]OC([H])(C([H])([H])[H])C([H])(OC([H])([H])[H])C([H])([H])[H],0.26691887,0.27656138,0.01276957,0.02449258,0.27778017,0.28920756,0.00772994,0.02294235,0.27778017,0.28920756,0.00772994,0.02294235,0.26903079,0.28259496,0.0085,0.0231
+[H]C#CC([H])(C#C[H])OC([H])=N[H],0.23447387,0.25690177,0.00198106,0.00061079,0.22488763,0.2283996,0.00112488,0.00080698,0.22488763,0.2283996,0.00112488,0.00080698,0.22671761,0.22770617,0.0016,0.0016
+[H]C([H])([H])N1C([H])([H])C2([H])OC([H])([H])C12[H],0.22809321,0.24156575,0.01462075,0.03539914,0.24427491,0.25502724,0.01520478,0.01870591,0.24427491,0.25502724,0.01520478,0.01870591,0.235633,0.25126984,0.0107,0.0333
+[H]OC([H])([H])C1([H])N2C3([H])C([H])([H])C1([H])C23[H],0.26516665,0.27568801,0.00159753,0.00924715,0.28206311,0.28962043,0.00275423,0.00346393,0.28206311,0.28962043,0.00275423,0.00346393,0.27532595,0.28038633,0.0043,0.0049
+[H]OC1([H])C([H])(C([H])([H])[H])C2([H])C([H])([H])C([H])([H])C12[H],0.25735217,0.27730025,0.00531502,0.00975089,0.26252257,0.28173046,0.00282121,0.0043951,0.26252257,0.28173046,0.00282121,0.0043951,0.25956049,0.27977996,0.0037,0.005
+[H]C([H])([H])C12C([H])([H])C3([H])OC1([H])C32[H],0.24201384,0.25948606,0.00118551,0.00975083,0.26083107,0.27833955,0.00199622,0.01318959,0.26083107,0.27833955,0.00199622,0.01318959,0.25355565,0.27416099,0.0017,0.0162
+[H]Oc1nc(N([H])[H])c(O[H])n1[H],0.18617214,0.21346327,0.00722584,0.00371711,0.19331747,0.21518494,0.02285453,0.0023049,0.19331747,0.21518494,0.02285453,0.0023049,0.1785025,0.20842012,0.0089,0.0028
+[H]C#CC([H])([H])C([H])(C#N)C([H])([H])[H],0.26835478,0.28166731,9.832e-05,0.00772729,0.24548051,0.25758281,0.00015547,0.00652844,0.24548051,0.25758281,0.00015547,0.00652844,0.23974892,0.25065245,0.0001,0.0035
+[H]N([H])C(=O)C([H])(C#N)N([H])C([H])([H])[H],0.21723121,0.23976626,0.00301642,0.00939952,0.20422632,0.21559993,0.00052259,0.00629231,0.20422632,0.21559993,0.00052259,0.00629231,0.21327838,0.22744892,0.0022,0.0037
+[H]OC1(C([H])=O)C([H])([H])C1([H])OC([H])([H])[H],0.16327519,0.21556637,0.00019218,0.17418732,0.15899205,0.20177515,0.00010382,0.12520437,0.15899205,0.20177515,0.00010382,0.12520437,0.1595913,0.21253605,0.0001,0.1375
+[H]OC1([H])C(=O)C([H])([H])C1([H])OC([H])([H])[H],0.15539884,0.24450327,0.00018459,0.00451954,0.14812415,0.22123766,0.000185,0.00289268,0.14812415,0.22123766,0.000185,0.00289268,0.1512786,0.24287262,0.0001,0.0023
+[H]C(=NC([H])([H])[H])OC(=O)C#N,0.1906633,0.21082743,0.00034495,0.00073017,0.16897196,0.19235742,0.0003781,0.00036132,0.16897196,0.19235742,0.0003781,0.00036132,0.18316966,0.20015153,0.0002,0.0005
+[H]C([H])([H])C#CC12OC([H])(C1([H])[H])C2([H])[H],0.22925513,0.24939644,3.173e-05,0.00038244,0.2136255,0.22907664,9.041e-05,2.636e-05,0.2136255,0.22907664,9.041e-05,2.636e-05,0.21765523,0.23686778,0.0001,0.001
+[H]OC1([H])C2([H])OC1([H])C21C([H])([H])C1([H])[H],0.25020972,0.27573092,0.01698229,0.01246793,0.27187953,0.28705057,0.00621601,0.00772603,0.27187953,0.28705057,0.00621601,0.00772603,0.26408433,0.27789105,0.0088,0.0101
+[H]N=c1onnc(N([H])[H])c1[H],0.14013012,0.15490634,0.02562452,0.00346199,0.12758101,0.13918808,0.02755558,0.00280151,0.12758101,0.13918808,0.02755558,0.00280151,0.1405331,0.15076411,0.0437,0.0043
+[H]C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C1(C([H])([H])[H])OC1([H])[H],0.2845019,0.29265841,8.621e-05,0.01025984,0.29695538,0.30475243,0.00176708,0.00172811,0.29695538,0.30475243,0.00176708,0.00172811,0.2967949,0.30238447,0.0031,0.0038
+[H]C#CC([H])([H])OC([H])([H])C#C[H],0.25013103,0.25775288,0.00602502,0.0,0.22834464,0.23219312,0.00315124,1e-08,0.22834464,0.23219312,0.00315124,1e-08,0.22820964,0.22870208,0.0009,0.0
+[H]C#CC1(C([H])([H])[H])C(=O)C([H])([H])N1[H],0.16349017,0.20243431,0.00241141,0.0023589,0.15593249,0.18017128,0.00329841,0.00261024,0.15593249,0.18017128,0.00329841,0.00261024,0.15787143,0.20004495,0.0023,0.0038
+[H]OC1([H])C(=O)C([H])=C([H])C1=O,0.11926322,0.14365402,0.00023361,0.00045006,0.10839972,0.1292891,9.775e-05,0.00046063,0.10839972,0.1292891,9.775e-05,0.00046063,0.12171009,0.14249551,0.0001,0.0003
+[H]C([H])([H])C12C3([H])OC([H])([H])C1([H])C2([H])C3([H])[H],0.26232671,0.27561142,0.00096098,0.01479656,0.2744442,0.29135091,0.00149773,0.02095738,0.2744442,0.29135091,0.00149773,0.02095738,0.27118797,0.28363497,0.0023,0.0084
+[H]c1nc(N([H])[H])no1,0.22033414,0.2374889,0.04907254,0.00638761,0.2154476,0.2299423,0.03836822,0.00710486,0.2154476,0.2299423,0.03836822,0.00710486,0.22422233,0.23596374,0.051,0.0051
+[H]C(=O)c1c([H])nn(C([H])([H])[H])c1[H],0.21405661,0.22049552,0.35879585,0.0013824,0.14638988,0.21200662,0.00018376,0.10897691,0.14638988,0.21200662,0.00018376,0.10897691,0.151161,0.21294764,0.0003,0.3312
+[H]OC([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])OC([H])([H])[H],0.26713812,0.2732043,0.01585518,0.03597899,0.2789257,0.28743423,0.00943828,0.04574367,0.2789257,0.28743423,0.00943828,0.04574367,0.26894626,0.2775603,0.0113,0.0372
+[H]C1([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.33796985,0.3479977,0.0039942,0.01412012,0.33400772,0.34457955,1.685e-05,0.00013168,0.33400772,0.34457955,1.685e-05,0.00013168,0.32396,0.33487455,0.0003,0.0008
+[H]c1onc(N(C([H])([H])[H])C([H])([H])[H])c1[H],0.19947258,0.23275534,0.06814315,0.05069921,0.19903512,0.24503275,0.05230606,0.01057624,0.19903512,0.24503275,0.05230606,0.01057624,0.20805631,0.23881917,0.0756,0.0337
+[H]OC([H])([H])C1([H])C([H])([H])C([H])=C([H])C([H])([H])C1([H])[H],0.26534246,0.27058,0.00048447,0.11709755,0.26389145,0.27795666,0.19553379,0.0288101,0.26389145,0.27795666,0.19553379,0.0288101,0.25638534,0.26290835,0.1751,0.0004
+[H]C(=O)C([H])([H])C1=NC([H])([H])C([H])([H])O1,0.16445688,0.25178937,0.00016764,0.00436308,0.15874833,0.21523432,0.00010194,0.00121618,0.15874833,0.21523432,0.00010194,0.00121618,0.15894818,0.24329891,0.0002,0.0018
+[H]Oc1c([H])c(C#N)n([H])c1[H],0.18942274,0.21745499,0.21046036,5.53e-06,0.18777666,0.20261372,0.21763239,6.925e-05,0.18777666,0.20261372,0.21763239,6.925e-05,0.18903853,0.20801588,0.2636,0.0
+[H]OC1(C([H])([H])[H])C([H])=C([H])C([H])(C([H])([H])[H])C1([H])[H],0.26036328,0.26981274,0.02199355,0.03093936,0.24391789,0.26238145,0.00728773,0.27906319,0.24391789,0.26238145,0.00728773,0.27906319,0.25769362,0.26249676,0.2403,0.0744
+[H]C#CC([H])([H])c1nc([H])c([H])o1,0.24397996,0.24692176,0.20799986,0.00301127,0.23495338,0.23633734,0.1802032,0.00421871,0.23495338,0.23633734,0.1802032,0.00421871,0.2330679,0.24104618,0.2112,0.006
+[H]N1C2([H])C([H])([H])OC3([H])C([H])([H])C3([H])C12[H],0.24387778,0.2698201,0.00431101,0.00718648,0.25164856,0.27350608,0.00415711,0.00159138,0.25164856,0.27350608,0.00415711,0.00159138,0.24555164,0.27574121,0.0033,0.0051
+[H]C#Cc1c(C([H])([H])[H])c([H])nn1[H],0.21654564,0.22179938,0.07205119,0.30415567,0.20418579,0.20868544,0.28015891,6.57e-06,0.20418579,0.20868544,0.28015891,6.57e-06,0.20177585,0.20846055,0.2855,0.0
+[H]N=C1OC([H])([H])C([H])(C([H])([H])[H])C1([H])O[H],0.25620144,0.27729677,0.01042143,0.11470569,0.24920187,0.25822778,0.00977162,0.01080061,0.24920187,0.25822778,0.00977162,0.01080061,0.25000934,0.27326063,0.0076,0.0273
+[H]OC([H])([H])C([H])([H])OC(=O)N([H])C([H])([H])[H],0.26260681,0.27151451,0.00022151,0.00087028,0.26551696,0.27973321,0.00050564,0.00267786,0.26551696,0.27973321,0.00050564,0.00267786,0.26032487,0.26482299,0.0001,0.0005
+[H]C(=O)C#CC1(C([H])([H])[H])OC1([H])[H],0.1474943,0.20754567,0.00022386,0.0218472,0.13778417,0.17818513,0.00017293,0.00709361,0.13778417,0.17818513,0.00017293,0.00709361,0.14331502,0.18021502,0.0003,0.0025
+[H]c1oc(N2C([H])([H])C2([H])[H])c([H])c1[H],0.23107399,0.24925934,0.26968674,0.01004848,0.22351049,0.23249108,0.26879859,0.00114975,0.22351049,0.23249108,0.26879859,0.00114975,0.21722159,0.24755448,0.2426,0.0019
+[H]c1nc(N([H])C([H])([H])[H])nn1[H],0.21095253,0.2348863,0.04428362,0.00239255,0.20913958,0.23690864,0.04034199,0.00745382,0.20913958,0.23690864,0.04034199,0.00745382,0.21715544,0.23458564,0.0517,0.004
+[H]OC1([H])C([H])=C([H])C([H])(C([H])=O)C1([H])[H],0.15959171,0.23792542,0.00072382,0.03517368,0.1527209,0.21131751,0.00118728,0.0144394,0.1527209,0.21131751,0.00118728,0.0144394,0.15463749,0.23023452,0.0008,0.0807
+[H]C1=C([H])C([H])(OC([H])([H])[H])C([H])([H])C1=O,0.14367512,0.20978356,0.00014739,0.01498133,0.13688492,0.186175,0.00017737,0.00659263,0.13688492,0.186175,0.00017737,0.00659263,0.14485114,0.21100728,0.0002,0.0143
+[H]OC([H])([H])C([H])([H])OC(=O)C([H])([H])N([H])[H],0.22522081,0.26094962,0.00091686,0.00797797,0.21368799,0.23279437,0.00181653,2.716e-05,0.21368799,0.23279437,0.00181653,2.716e-05,0.21859234,0.25290151,0.001,0.0014
+[H]C([H])([H])N(C([H])([H])[H])C1(C#N)C([H])([H])C1([H])[H],0.2521087,0.26207442,0.01086738,0.04097853,0.23714347,0.24053722,0.02498832,6.433e-05,0.23714347,0.24053722,0.02498832,6.433e-05,0.25276553,0.2589137,0.013,0.0
+[H]OC([H])([H])C1([H])C2([H])N3C([H])([H])C2([H])C31[H],0.24870388,0.25896885,0.00096552,0.014472,0.26556062,0.27804383,0.00265816,0.00194953,0.26556062,0.27804383,0.00265816,0.00194953,0.26114806,0.26325747,0.0025,0.0005
+[H]C1=C([H])C2([H])C([H])([H])C1([H])C2([H])C#N,0.22914174,0.28272205,0.05432025,0.01073853,0.21339959,0.25605112,0.0350581,0.0299665,0.21339959,0.25605112,0.0350581,0.0299665,0.21575896,0.26430482,0.055,0.0473
+[H]N=C1OC2([H])C([H])([H])N([H])C1([H])C2([H])[H],0.23039335,0.24720193,0.00211796,0.01373723,0.22473573,0.24361822,0.00235244,0.01158259,0.22473573,0.24361822,0.00235244,0.01158259,0.22924964,0.24211191,0.0009,0.0113
+[H]C#CC1(O[H])C([H])([H])C1([H])[H],0.24405488,0.27016743,0.00180449,0.03758919,0.22405117,0.24972066,0.00099694,0.03231381,0.22405117,0.24972066,0.00099694,0.03231381,0.22006599,0.24321071,0.0007,0.0222
+[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]Oc1c([H])nc([H])c([H])c1C([H])([H])[H],0.18228152,0.18861189,0.05928056,0.00367967,0.18095619,0.19190581,0.00374252,0.06683417,0.18095619,0.19190581,0.00374252,0.06683417,0.18932517,0.19016673,0.0038,0.0717
+[H]C1=C([H])C([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C1([H])[H],0.26730219,0.27843091,0.18542657,0.07331744,0.25727443,0.27531955,0.20562559,0.02234913,0.25727443,0.27531955,0.20562559,0.02234913,0.25282801,0.26736972,0.2193,0.0236
+[H]N([H])C(=O)C12C([H])([H])N(C1([H])[H])C2([H])[H],0.19657754,0.22874203,8.127e-05,0.00168069,0.19301967,0.24569991,0.00064256,0.00057143,0.19301967,0.24569991,0.00064256,0.00057143,0.19779222,0.24326216,0.0001,0.0011
+[H]C([H])([H])OC12C([H])([H])N(C1([H])[H])C2([H])C([H])([H])[H],0.26210677,0.26926055,0.04886096,0.00806387,0.27963452,0.28818676,0.01138033,0.00960241,0.27963452,0.28818676,0.01138033,0.00960241,0.27142317,0.28247369,0.0413,0.0066
+[H]C([H])([H])OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H],0.22410928,0.2935317,0.00078471,0.0172682,0.21881925,0.2996803,0.00100226,0.08663926,0.21881925,0.2996803,0.00100226,0.08663926,0.21930527,0.29991859,0.0007,0.0301
+[H]C([H])([H])C1=C(C([H])([H])[H])C2([H])C([H])([H])C2([H])C1([H])[H],0.24531624,0.24778284,0.15519416,0.10293719,0.23308523,0.25401815,0.25862317,0.01527787,0.23308523,0.25401815,0.25862317,0.01527787,0.23242478,0.24143939,0.257,0.013
+[H]OC12C(=O)C([H])([H])C1(O[H])C2([H])[H],0.17073511,0.22029578,0.0004281,0.09503763,0.16425058,0.21091615,0.00030754,0.06878605,0.16425058,0.21091615,0.00030754,0.06878605,0.1663495,0.21890103,0.0003,0.0761
+[H]C([H])([H])C1(C([H])([H])[H])OC([H])([H])C([H])([H])C1=O,0.15821088,0.22623582,0.00038304,0.00600084,0.15425764,0.20843053,0.00049927,0.00667707,0.15425764,0.20843053,0.00049927,0.00667707,0.15611481,0.23046972,0.0003,0.0074
+[H]C([H])([H])C1([H])OC([H])([H])C2(C([H])([H])[H])OC12[H],0.27737359,0.28298892,0.0416022,0.01068911,0.2936676,0.29644519,0.04356661,0.00582244,0.2936676,0.29644519,0.04356661,0.00582244,0.28773252,0.29699335,0.0473,0.0049
+[H]C1([H])OC12C([H])([H])C(=O)C([H])([H])C2([H])[H],0.16087601,0.25481218,0.00027071,0.00249639,0.15728166,0.2288888,0.00028658,0.00155779,0.15728166,0.2288888,0.00028658,0.00155779,0.15846309,0.26063724,0.0002,0.0027
+[H]N1C([H])([H])C1([H])C12N(C([H])([H])C1([H])[H])C2([H])[H],0.25366721,0.26217257,0.01112099,0.00336104,0.26026319,0.26992582,0.01829832,0.00588203,0.26026319,0.26992582,0.01829832,0.00588203,0.25404809,0.26932111,0.0079,0.006
+[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]N=C([H])N(C([H])=O)C([H])([H])C([H])([H])[H],0.17879209,0.21911236,0.00027979,0.01339954,0.1693427,0.2110274,0.00013773,0.00427786,0.1693427,0.2110274,0.00013773,0.00427786,0.1729019,0.21212078,0.0003,0.0034
+[H]C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C1([H])C([H])([H])C([H])([H])C1([H])[H],0.31133795,0.31944071,0.00635247,0.04675098,0.31800089,0.3228299,0.00693145,0.03416792,0.31800089,0.3228299,0.00693145,0.03416792,0.31071555,0.31500419,0.0061,0.0375
+[H]OC12C([H])([H])C1([H])C1(C([H])([H])[H])OC12[H],0.25640847,0.25978167,0.00700592,0.01507699,0.25580875,0.27101962,0.00087618,0.00564922,0.25580875,0.27101962,0.00087618,0.00564922,0.25407381,0.26015582,0.005,0.013
+[H]c1oc2c(c1[H])C([H])([H])C([H])([H])O2,0.21121228,0.21686152,0.18565939,0.00148715,0.21192624,0.23257721,0.18344233,0.00011822,0.21192624,0.23257721,0.18344233,0.00011822,0.20685828,0.21703784,0.1775,0.0001
+[H]C#CC([H])(O[H])C(=O)C([H])=O,0.1123355,0.17310564,0.00082375,0.00185071,0.09960509,0.15086552,0.00125098,0.00479242,0.09960509,0.15086552,0.00125098,0.00479242,0.10669799,0.16444588,0.001,0.0034
+[H]C([H])([H])C([H])([H])OC1([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.26545903,0.28889428,0.02063335,0.00978983,0.27761255,0.29460165,0.01831992,0.00542115,0.27761255,0.29460165,0.01831992,0.00542115,0.27490333,0.29616649,0.019,0.0081
+[H]N=c1oc([H])c([H])nc1F,0.16903881,0.23211742,0.14652836,0.17514046,0.1621574,0.17234706,0.12060381,1.49e-06,0.1621574,0.17234706,0.12060381,1.49e-06,0.16230707,0.18108598,0.1355,0.0001
+[H]N([H])C(=O)C([H])([H])C1([H])OC1([H])C([H])([H])[H],0.21332722,0.27191149,0.00195407,0.04551418,0.20931206,0.28374931,0.00201107,0.05244111,0.20931206,0.28374931,0.00201107,0.05244111,0.2098901,0.27981671,0.0013,0.0673
+[H]Oc1c(N([H])[H])c([H])n([H])c1[H],0.20962169,0.22513684,0.0002984,0.00029784,0.21497307,0.21813058,9.631e-05,0.10604886,0.21497307,0.21813058,9.631e-05,0.10604886,0.20686195,0.21589126,0.0002,0.1226
+[H]Oc1nc(N([H])[H])c(O[H])o1,0.19896691,0.22225097,0.0056955,0.10127702,0.20499293,0.21511874,0.04584536,0.06069428,0.20499293,0.21511874,0.04584536,0.06069428,0.1903909,0.21607868,0.0085,0.0733
+[H]N1C2([H])C([H])([H])OC([H])([H])C([H])([H])C([H])([H])C12[H],0.25418815,0.27761937,0.00591777,0.0058711,0.26282332,0.2809893,0.00669895,0.00941872,0.26282332,0.2809893,0.00669895,0.00941872,0.25499254,0.28574438,0.0038,0.0044
+[H]OC1(C([H])([H])[H])C([H])([H])C1(O[H])C([H])([H])[H],0.24586799,0.27061816,0.04658702,0.01038166,0.25208964,0.27973632,0.03099132,0.00553539,0.25208964,0.27973632,0.03099132,0.00553539,0.24800282,0.2681341,0.0367,0.0082
+[H]OC([H])([H])C([H])(C([H])([H])O[H])C([H])([H])C([H])([H])C([H])([H])[H],0.26438754,0.26595726,0.0017907,0.00597733,0.27581325,0.27958009,0.00284995,0.00115355,0.27581325,0.27958009,0.00284995,0.00115355,0.26219541,0.26465027,0.0005,0.0046
+[H]C1=C2C([H])([H])N3C2([H])C3(C([H])([H])[H])C1([H])[H],0.16007264,0.18246107,0.08482816,0.02665178,0.16308251,0.17743383,0.07013425,0.01312407,0.16308251,0.17743383,0.07013425,0.01312407,0.16013151,0.18579724,0.0741,0.0154
+[H]C([H])([H])C(=O)OC([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],0.22337263,0.29219357,0.00093902,0.05283075,0.21719513,0.29533616,0.00134699,0.09212452,0.21719513,0.29533616,0.00134699,0.09212452,0.21805212,0.298467,0.0009,0.0757
+[H]Oc1c([H])c([H])c(N([H])[H])n1[H],0.20409996,0.22062452,0.00040751,0.00056784,0.21035119,0.22790989,0.00059423,4.317e-05,0.21035119,0.22790989,0.00059423,4.317e-05,0.19579673,0.21283004,0.0006,0.0004
+[H]OC([H])([H])C([H])([H])N1C([H])([H])C1([H])C([H])([H])O[H],0.25183757,0.26989547,0.02428383,0.0243345,0.25478551,0.2824285,0.02809701,0.01363795,0.25478551,0.2824285,0.02809701,0.01363795,0.25515057,0.27038316,0.0178,0.0212
+[H]C#CC([H])([H])C#CC([H])([H])C([H])([H])C([H])([H])[H],0.26639402,0.27335214,0.00051067,6.362e-05,0.23809782,0.24970207,0.00141923,0.00248028,0.23809782,0.24970207,0.00141923,0.00248028,0.23760276,0.24420662,0.0005,0.0001
+[H]C([H])([H])C(=O)C(=O)C([H])([H])C#N,0.1115011,0.17930578,6.694e-05,1.081e-05,0.10278539,0.17055702,1.009e-05,1.169e-05,0.10278539,0.17055702,1.009e-05,1.169e-05,0.10824514,0.17420283,0.0001,0.0
+[H]N=C1N([H])C(C([H])=O)=NC1([H])[H],0.13895539,0.16974659,4.036e-05,0.06143929,0.13009842,0.14859619,1.426e-05,0.03500808,0.13009842,0.14859619,1.426e-05,0.03500808,0.13351397,0.16204248,0.0001,0.047
+[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]ON=C1C([H])([H])C2([H])C([H])([H])C12C([H])([H])[H],0.23094189,0.24441521,0.06388586,0.22316921,0.2230927,0.24117378,0.0259793,0.20588492,0.2230927,0.24117378,0.0259793,0.20588492,0.22784214,0.24398245,0.0403,0.22
+[H]C1([H])N2C([H])([H])C2(C#N)C1([H])[H],0.23498253,0.264176,0.02401413,0.0170997,0.22148543,0.24833185,0.01861347,0.01091743,0.22148543,0.24833185,0.01861347,0.01091743,0.2285367,0.25514689,0.026,0.0115
+[H]c1nc(F)c([H])c(N([H])[H])n1,0.19473663,0.19711431,0.0183301,0.00128007,0.19267793,0.19991044,0.00044174,0.0236256,0.19267793,0.19991044,0.00044174,0.0236256,0.19982078,0.20290038,0.001,0.0253
+[H]Oc1nc([H])n(C([H])([H])[H])c1[H],0.21473261,0.24054404,0.11077835,0.0033986,0.21803964,0.24107523,0.12132501,0.00278907,0.21803964,0.24107523,0.12132501,0.00278907,0.21480348,0.23512953,0.1334,0.0043
+[H]c1nc(C([H])([H])C([H])([H])C([H])([H])[H])oc1[H],0.24363835,0.24585555,0.23835065,0.00285751,0.23638296,0.2372939,0.01199825,0.2382989,0.23638296,0.2372939,0.01199825,0.2382989,0.23248358,0.24423969,0.2329,0.0022
+[H]C(=O)c1oc([H])c([H])c1[H],0.14805821,0.19631793,0.0001929,0.35951673,0.13759108,0.19306491,0.0001232,0.35181063,0.13759108,0.19306491,0.0001232,0.35181063,0.14435503,0.18958977,0.0002,0.3591
+[H]C(=O)c1noc([H])c1N([H])[H],0.15018486,0.1543903,0.01836403,0.05896253,0.13748879,0.14338569,0.0470782,0.00702665,0.13748879,0.14338569,0.0470782,0.00702665,0.14633214,0.15273387,0.0052,0.0587
+[H]C([H])([H])OC([H])(C([H])([H])[H])C1([H])C([H])([H])OC1([H])[H],0.25512052,0.26820103,0.0010402,0.01309143,0.26544879,0.27568288,0.00671491,0.00923292,0.26544879,0.27568288,0.00671491,0.00923292,0.26160742,0.27671875,0.0004,0.0165
+[H]N1C([H])([H])C1([H])C1([H])OC1(C([H])([H])[H])C([H])([H])[H],0.27792861,0.28845408,0.00916854,0.03672314,0.28685273,0.29629258,0.01942485,0.01767133,0.28685273,0.29629258,0.01942485,0.01767133,0.27765585,0.28897832,0.009,0.0348
+[H]C1=C([H])C2([H])C([H])([H])C2([H])OC1([H])[H],0.21024812,0.2539933,0.02404011,0.00142839,0.20387084,0.24870428,0.0256455,0.18691949,0.20387084,0.24870428,0.0256455,0.18691949,0.21305054,0.24788155,0.0497,0.1595
+[H]C#CC(C#CC([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],0.26766808,0.27165311,0.0019766,2.132e-05,0.23869034,0.24708888,0.00077042,0.00024519,0.23869034,0.24708888,0.00077042,0.00024519,0.23942185,0.24311884,0.0009,0.0
+[H]C#CC([H])([H])C([H])([H])C([H])=O,0.16140987,0.27097197,0.00019123,9.944e-05,0.15561068,0.23049547,0.00026368,0.00036913,0.15561068,0.23049547,0.00026368,0.00036913,0.15595311,0.24202003,0.0002,0.0001
+[H]C1=C([H])C([H])([H])c2nc([H])c([H])n21,0.19448476,0.21882682,0.06110204,0.14067938,0.18298595,0.20916682,0.03209114,0.16205412,0.18298595,0.20916682,0.03209114,0.16205412,0.1904791,0.21573324,0.051,0.157
+[H]C([H])([H])C(=O)C([H])([H])C([H])(C#N)C([H])([H])[H],0.17108854,0.26304835,4.543e-05,0.02905516,0.16651139,0.2722303,4.767e-05,0.00044541,0.16651139,0.2722303,4.767e-05,0.00044541,0.16727925,0.27571916,0.0,0.0269
+[H]c1nc(C([H])([H])[H])c(C([H])([H])C([H])([H])[H])o1,0.23047315,0.24564399,0.16405262,0.00403973,0.22727583,0.23742411,0.1912988,0.00418711,0.22727583,0.23742411,0.1912988,0.00418711,0.22231504,0.24174809,0.1908,0.0041
+[H]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]C([H])([H])C12C([H])([H])C3([H])C1([H])OC32[H],0.24009404,0.27027283,0.00050021,0.00049157,0.26538705,0.29157425,0.00150469,0.00073723,0.26538705,0.29157425,0.00150469,0.00073723,0.25655807,0.28625887,0.0004,0.0004
+[H]OC12C([H])([H])C([H])([H])C([H])(C1([H])[H])C2([H])C([H])([H])[H],0.25618205,0.2955914,0.00704455,0.01828925,0.27310091,0.30113521,0.00341134,0.01130743,0.27310091,0.30113521,0.00341134,0.01130743,0.25803906,0.30056538,0.0048,0.0145
+[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]C([H])([H])C([H])(OC([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H],0.26840547,0.29700086,0.0195147,0.01129892,0.2811756,0.30037928,0.01676224,0.00334278,0.2811756,0.30037928,0.01676224,0.00334278,0.27802702,0.30516272,0.0168,0.0094
+[H]C([H])([H])C1=NC([H])([H])C([H])(C([H])([H])[H])C([H])([H])O1,0.22825877,0.26422185,0.00567154,0.08192597,0.21837562,0.26542934,0.00560372,0.11339363,0.21837562,0.26542934,0.00560372,0.11339363,0.22227829,0.26287527,0.0049,0.1034
+[H]OC12C([H])([H])C([H])([H])N3C([H])([H])C1([H])C32[H],0.23766729,0.24518151,0.00206296,0.00195576,0.25383806,0.25859327,0.00117177,0.00226606,0.25383806,0.25859327,0.00117177,0.00226606,0.24724579,0.25502562,0.003,0.0016
+[H]N1C2([H])C([H])([H])C3(C([H])([H])C3([H])[H])C12C([H])([H])[H],0.23751458,0.26904203,0.01039077,0.00151046,0.24688567,0.27363658,0.00658598,0.00108215,0.24688567,0.27363658,0.00658598,0.00108215,0.23946595,0.27412424,0.0082,0.0009
+[H]OC1([H])C2([H])N(C2([H])[H])C1(C([H])([H])[H])C([H])([H])[H],0.24210067,0.26889933,0.02534056,0.03501803,0.25618488,0.28108836,0.01799441,0.01531483,0.25618488,0.28108836,0.01799441,0.01531483,0.25096482,0.27299236,0.017,0.0213
+[H]C(=O)C([H])(N=C([H])N([H])[H])C([H])=O,0.15578887,0.16528107,0.00242485,0.00012689,0.14898416,0.15952525,0.00361742,3.343e-05,0.14898416,0.15952525,0.00361742,3.343e-05,0.15151379,0.15980077,0.0014,0.0001
+[H]C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C#N,0.31393029,0.32531461,0.00012642,0.02093484,0.28453689,0.29825238,5.308e-05,0.01409875,0.28453689,0.29825238,5.308e-05,0.01409875,0.28054068,0.29274513,0.0,0.0084
+[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]C#CC([H])(OC([H])=N[H])C([H])([H])C([H])([H])[H],0.23577239,0.26273365,0.0018099,0.00223156,0.22728748,0.23988671,0.00105544,0.00063536,0.22728748,0.23988671,0.00105544,0.00063536,0.22816554,0.2344901,0.0011,0.0003
+[H]Oc1nc([H])n([H])c(=O)c1[H],0.18041932,0.21770438,0.06807244,0.02758523,0.17824149,0.18707871,0.05967145,3.2e-07,0.17824149,0.18707871,0.05967145,3.2e-07,0.18426479,0.20712655,0.074,0.0002
+[H]OC([H])([H])C12C([H])([H])C3([H])C1([H])C([H])([H])C32[H],0.26322529,0.31261659,0.00036484,0.01323318,0.27583273,0.31683388,0.0021758,0.00877405,0.27583273,0.31683388,0.0021758,0.00877405,0.26128403,0.30986664,0.0002,0.0097
+[H]C(=O)C12N([H])C1([H])C([H])=C([H])C2([H])[H],0.16357353,0.22058192,0.00076811,0.07487718,0.15762161,0.19792609,0.00123311,0.03921755,0.15762161,0.19792609,0.00123311,0.03921755,0.15896656,0.21317549,0.0006,0.058
+[H]N=c1nnn([H])c([H])c1F,0.15232486,0.19878973,0.0474048,0.31473267,0.14356721,0.14970014,0.00547196,0.02654427,0.14356721,0.14970014,0.00547196,0.02654427,0.1497976,0.15404582,0.0054,0.0278
+[H]C([H])([H])C12C([H])([H])C1([H])C1(OC1([H])[H])C2([H])[H],0.28196828,0.28590095,0.00258468,0.01611396,0.2904203,0.29535626,0.00204541,0.01825701,0.2904203,0.29535626,0.00204541,0.01825701,0.28416416,0.29006978,0.0145,0.0014
+[H]C([H])([H])N=C(C#N)N1C([H])([H])C1([H])[H],0.19078314,0.20824225,0.00935325,0.22894249,0.17622544,0.19715978,0.00383832,0.18857005,0.17622544,0.19715978,0.00383832,0.18857005,0.1827397,0.20435932,0.0033,0.212
+[H]N1C2([H])C3([H])OC(=O)C3([H])C12[H],0.21696132,0.24510361,0.00154411,0.00388833,0.20938663,0.23820705,0.00188716,0.00163928,0.20938663,0.23820705,0.00188716,0.00163928,0.21183046,0.24436096,0.0013,0.0036
+[H]C([H])([H])C#CC([H])([H])C(=O)OC([H])([H])[H],0.22593292,0.27011338,0.0008674,6e-07,0.21924108,0.24292289,0.0014919,0.01068748,0.21924108,0.24292289,0.0014919,0.01068748,0.21983079,0.2409984,0.0009,0.0
+[H]n1nnn(C([H])([H])[H])c1=O,0.21482701,0.21617099,0.07982402,0.00853786,0.2078294,0.21601688,0.00883469,0.08739301,0.2078294,0.21601688,0.00883469,0.08739301,0.21655642,0.21931997,0.0108,0.0987
+[H]N=c1onc([H])c(=N[H])n1[H],0.17917301,0.20597832,0.00408642,0.20911654,0.16202004,0.16542013,0.00258842,0.00472732,0.16202004,0.16542013,0.00258842,0.00472732,0.17783366,0.18242733,0.006,0.0086
+[H]OC12C([H])([H])C1([H])C([H])([H])C1([H])N([H])C12[H],0.24458039,0.26768877,0.00377441,0.00627776,0.25345732,0.28117322,0.00254985,0.0008413,0.25345732,0.28117322,0.00254985,0.0008413,0.24615801,0.26659063,0.0027,0.0037
+[H]C([H])([H])C1([H])OC1([H])C([H])([H])C([H])([H])C#N,0.29219293,0.30290438,0.04473382,0.03174056,0.28667126,0.29386641,0.00015611,0.00216653,0.28667126,0.29386641,0.00015611,0.00216653,0.28194817,0.2942151,0.0001,0.0075
+[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]C([H])([H])OC1([H])C([H])([H])C(=O)C1([H])[H],0.16177307,0.24412542,7.674e-05,0.00267259,0.15726268,0.21697938,8.823e-05,0.00154844,0.15726268,0.21697938,8.823e-05,0.00154844,0.1579486,0.2425088,0.0001,0.0024
+[H]C([H])([H])C1=C(C([H])([H])[H])C2([H])OC1([H])C2([H])[H],0.20919153,0.24235813,0.01614386,0.1443674,0.20715018,0.22933642,0.02494239,0.14718534,0.20715018,0.22933642,0.02494239,0.14718534,0.21847106,0.2327004,0.088,0.0913
+[H]OC1([H])C([H])([H])C([H])(OC([H])([H])C([H])([H])[H])C1([H])[H],0.27357939,0.28396133,0.01783312,0.02722029,0.27989184,0.28397267,0.01275643,0.01886623,0.27989184,0.28397267,0.01275643,0.01886623,0.28109926,0.28356882,0.0141,0.0194
+[H]C1=NC([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])O1,0.22418497,0.25813346,0.00833969,0.12499578,0.21640178,0.26105062,0.00726552,0.13093643,0.21640178,0.26105062,0.00726552,0.13093643,0.21757071,0.25690718,0.0062,0.1307
+[H]C([H])([H])C1(C([H])([H])C2([H])C([H])([H])C2([H])[H])C([H])([H])C1([H])[H],0.2952573,0.30431854,0.03050545,0.02630968,0.30012697,0.30760537,0.02148805,0.01101356,0.30012697,0.30760537,0.02148805,0.01101356,0.29335516,0.30105782,0.0269,0.0153
+[H]OC1([H])C([H])=C([H])C([H])([H])C1([H])C([H])=O,0.16621522,0.25172284,5.26e-05,0.0057877,0.16141318,0.22026777,4.397e-05,0.0019914,0.16141318,0.22026777,4.397e-05,0.0019914,0.16127074,0.24560677,0.0001,0.0152
+[H]C(=O)N([H])C(C([H])=O)(C([H])([H])[H])C([H])([H])[H],0.16110525,0.21059997,0.00019829,0.00077005,0.15656967,0.20013527,0.00025089,0.00307479,0.15656967,0.20013527,0.00025089,0.00307479,0.15621036,0.20603877,0.0002,0.001
+[H]C(=O)C1([H])C([H])([H])OC1([H])C#N,0.16243715,0.23757263,4.38e-05,0.00327331,0.15674623,0.21293507,4.742e-05,0.0011801,0.15674623,0.21293507,4.742e-05,0.0011801,0.15713277,0.23780488,0.0001,0.0032
+[H]C#CC1([H])C([H])([H])C2(C([H])([H])[H])N([H])C12[H],0.26224702,0.27135901,0.00043537,0.00331704,0.24221078,0.25179569,0.00039431,0.0076999,0.24221078,0.25179569,0.00039431,0.0076999,0.23720587,0.24593016,0.0001,0.0009
+[H]N1C([H])([H])C12C([H])([H])C1(OC1([H])[H])C2([H])[H],0.25509884,0.27723267,0.00889394,0.00769007,0.26587456,0.27101554,0.01500679,0.0097787,0.26587456,0.27101554,0.01500679,0.0097787,0.25570916,0.28145941,0.0081,0.014
+[H]OC([H])([H])C1([H])C([H])(C([H])([H])[H])OC1([H])C([H])([H])[H],0.26431613,0.26582887,0.03027768,0.0005229,0.27504777,0.27803091,0.00749366,0.00067039,0.27504777,0.27803091,0.00749366,0.00067039,0.26349634,0.27731408,0.0003,0.0253
+[H]c1nc(C([H])([H])[H])c(C([H])([H])[H])n1C([H])([H])[H],0.2300939,0.2322212,0.11695898,0.00058134,0.23356606,0.23534473,0.15977454,0.0010642,0.23356606,0.23534473,0.15977454,0.0010642,0.22612595,0.22715126,0.0007,0.1638
+[H]c1nnc2n([H])nc([H])n12,0.19499866,0.21501672,0.08493701,0.00618991,0.19555099,0.19879139,0.07041435,0.00564312,0.19555099,0.19879139,0.07041435,0.00564312,0.20163987,0.21708194,0.0889,0.0078
+[H]OC([H])([H])C1([H])C([H])([H])N=C([H])OC1([H])[H],0.22903326,0.26500842,0.00697421,0.10476927,0.21918605,0.26623712,0.0067959,0.09853444,0.21918605,0.26623712,0.0067959,0.09853444,0.22092959,0.26246736,0.0059,0.1026
+[H]C#CC1(C#C[H])C([H])([H])C1([H])[H],0.2434637,0.26715056,0.00236942,0.09311617,0.21935534,0.24293423,0.0017293,6.64e-06,0.21935534,0.24293423,0.0017293,6.64e-06,0.21849311,0.23670975,0.0011,0.0
+[H]N1C([H])([H])C12C(=O)C([H])([H])C2([H])[H],0.15922919,0.22082682,0.00046618,0.10322515,0.15430895,0.20587103,0.00063459,0.06650626,0.15430895,0.20587103,0.00063459,0.06650626,0.15585756,0.22260536,0.0003,0.0801
+[H]c1c2nnn([H])c2c([H])n1[H],0.17225911,0.21568122,0.10216049,6.5e-07,0.17353061,0.18819673,0.09984779,0.00768839,0.17353061,0.18819673,0.09984779,0.00768839,0.17572057,0.19453255,0.1241,0.0072
+[H]N=C1N([H])C([H])(C#N)C1([H])N([H])[H],0.23437967,0.24736754,0.03426965,0.00084252,0.22500069,0.23543077,0.01712742,0.02639635,0.22500069,0.23543077,0.01712742,0.02639635,0.22887847,0.24450429,0.0208,0.0032
+[H]C([H])([H])C(=O)C(=O)C1([H])C([H])([H])C1([H])[H],0.10993865,0.17757565,0.00010825,7.21e-06,0.10264158,0.17036336,2.254e-05,5.99e-06,0.10264158,0.17036336,2.254e-05,5.99e-06,0.10823411,0.1743241,0.0001,0.0
+[H]OC12C([H])([H])C3([H])C([H])([H])C1([H])C32[H],0.25892509,0.27043553,0.00633358,0.02143831,0.27598435,0.28719207,0.00155426,0.02946773,0.27598435,0.28719207,0.00155426,0.02946773,0.25782224,0.270758,0.003,0.0215
+[H]N1C2([H])C(=O)C([H])([H])C([H])([H])C12C([H])([H])[H],0.16188682,0.22972957,7.01e-05,0.12554091,0.15628694,0.21510288,4.559e-05,0.06920322,0.15628694,0.21510288,4.559e-05,0.06920322,0.15859171,0.23066817,0.0,0.0946
+[H]C1=NC([H])([H])C2(C([H])([H])O1)C([H])([H])C2([H])[H],0.22811171,0.26538271,0.00605136,0.11284661,0.21893352,0.26815099,0.00593759,0.11590238,0.21893352,0.26815099,0.00593759,0.11590238,0.22004026,0.2628863,0.0052,0.1121
+[H]N([H])C(=O)C([H])([H])C([H])([H])C#CC([H])([H])[H],0.21665179,0.25936548,0.00024642,0.04326777,0.2132902,0.24424914,0.00070033,4.052e-05,0.2132902,0.24424914,0.00070033,4.052e-05,0.21274919,0.24229565,0.0003,0.0
+[H]C1=NC([H])([H])C([H])(C#N)C([H])([H])O1,0.22762632,0.26088185,0.0078081,0.08738517,0.21811311,0.25774344,0.00723922,0.05743204,0.21811311,0.25774344,0.00723922,0.05743204,0.22006231,0.25839921,0.0064,0.0851
+[H]OC12C([H])([H])OC1([H])C1([H])N([H])C12[H],0.23468701,0.23889338,0.00253513,0.00156038,0.24352282,0.25168471,3.893e-05,0.00050924,0.24352282,0.25168471,3.893e-05,0.00050924,0.23713972,0.24477991,0.0019,0.0014
+[H]C([H])([H])OC1([H])C([H])([H])C([H])(C([H])([H])[H])C1([H])[H],0.26800427,0.2920596,0.02354746,0.0171571,0.27918442,0.29780345,0.02296523,0.02483274,0.27918442,0.29780345,0.02296523,0.02483274,0.27482615,0.29759236,0.0224,0.0171
+[H]OC([H])(C([H])([H])[H])C1([H])C2([H])OC1([H])C2([H])[H],0.2521395,0.26142053,0.00136668,0.00409587,0.26460102,0.28422379,0.00291881,0.00269458,0.26460102,0.28422379,0.00291881,0.00269458,0.26384178,0.27420142,0.0029,0.0068
+[H]C([H])([H])C12OC1(C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H],0.26377738,0.29452323,0.0182637,0.00327334,0.28523288,0.30206464,0.01545528,0.02111384,0.28523288,0.30206464,0.01545528,0.02111384,0.28231199,0.30389487,0.0211,0.0258
+[H]N=c1c([H])noc([H])c1C([H])([H])[H],0.17524248,0.20509494,0.11438195,0.20573668,0.16139861,0.1714103,0.00382195,0.06996111,0.16139861,0.1714103,0.00382195,0.06996111,0.17216324,0.17756539,0.0042,0.0932
+[H]C1=C(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])C#N,0.26939915,0.27510862,0.08968426,0.29319842,0.25420475,0.26796469,0.26364607,0.00463587,0.25420475,0.26796469,0.26364607,0.00463587,0.25436046,0.26273195,0.3108,0.0485
+[H]N=c1nc([H])onc1[H],0.19432867,0.22276501,0.0315408,0.33364247,0.16855811,0.18655775,6e-08,0.01942182,0.16855811,0.18655775,6e-08,0.01942182,0.17895084,0.19334923,0.0,0.0318
+[H]OC([H])([H])C1(C([H])([H])OC([H])([H])[H])N([H])C1([H])[H],0.26355521,0.27289349,0.02214361,0.00800856,0.26634938,0.28164985,0.01502357,0.00020469,0.26634938,0.28164985,0.01502357,0.00020469,0.26446652,0.27636228,0.016,0.0048
+[H]C1=C([H])C([H])(C([H])([H])[H])C([H])([H])OC([H])([H])C1([H])[H],0.24714383,0.26727842,0.05794766,0.01967809,0.23237521,0.26396779,0.03351111,0.09741811,0.23237521,0.26396779,0.03351111,0.09741811,0.24579786,0.26171767,0.1521,0.0122
+[H]OC1([H])C([H])([H])C1(C([H])([H])[H])C1([H])N([H])C1([H])[H],0.25973919,0.26768498,0.00449991,0.00483523,0.26460226,0.28244978,0.00189941,0.00342319,0.26460226,0.28244978,0.00189941,0.00342319,0.25845066,0.26581155,0.0046,0.0024
+[H]C([H])([H])C([H])([H])C1([H])OC2([H])C([H])([H])C12C([H])([H])[H],0.25187002,0.26238433,0.00268137,0.01418397,0.26681526,0.27414401,0.00025043,0.01054401,0.26681526,0.27414401,0.00025043,0.01054401,0.2615817,0.2711549,0.0009,0.0093
+[H]N1C([H])([H])C(=O)N(C([H])([H])[H])C([H])([H])C1([H])[H],0.20035549,0.22722177,0.00014467,0.01542279,0.19554787,0.23680568,0.00073654,0.01094102,0.19554787,0.23680568,0.00073654,0.01094102,0.19981343,0.23024922,0.0001,0.0103
+[H]C1=C(C([H])([H])[H])C([H])([H])C2(C([H])([H])[H])OC12[H],0.22063504,0.2406263,0.01387522,0.16032345,0.21762646,0.23055916,0.00408121,0.16291956,0.21762646,0.23055916,0.00408121,0.16291956,0.22905855,0.23279228,0.1833,0.0033
+[H]C1=C2C([H])(C([H])([H])[H])N3C2([H])C3([H])C1([H])[H],0.16150576,0.18584124,0.08948804,0.02231972,0.16409356,0.18271037,0.06899597,0.01575221,0.16409356,0.18271037,0.06899597,0.01575221,0.16116049,0.19027331,0.0726,0.0181
+[H]C#CC1([H])C([H])(C([H])=O)C1([H])C([H])([H])[H],0.16088859,0.24917248,0.00017227,0.02492548,0.15463769,0.2160103,0.00038876,0.03084109,0.15463769,0.2160103,0.00038876,0.03084109,0.15623976,0.22606348,0.0002,0.0113
+[H]OC(C#CC#N)(C([H])([H])[H])C([H])([H])[H],0.21757769,0.22969625,8.463e-05,0.00186233,0.18636711,0.1985784,0.00015298,0.00176569,0.18636711,0.1985784,0.00015298,0.00176569,0.18565024,0.19664932,0.0001,0.0009
+[H]C1=C([H])C([H])([H])C([H])(C([H])([H])C#N)C1([H])[H],0.27729111,0.27861428,0.17184306,0.05773593,0.2619778,0.26747575,0.04980242,0.17138131,0.2619778,0.26747575,0.04980242,0.17138131,0.25895412,0.26775926,0.2119,0.008
+[H]OC([H])([H])C1([H])C([H])(C([H])([H])[H])C1([H])C([H])([H])[H],0.26184176,0.28672248,0.00157625,0.00073867,0.27272336,0.28946914,0.00537905,0.00153264,0.27272336,0.28946914,0.00537905,0.00153264,0.25928119,0.28242959,0.0014,0.0016
+[H]OC1([H])C2([H])C([H])([H])C([H])=C([H])C([H])([H])C12[H],0.24798164,0.24839507,0.00367238,0.01608096,0.22152052,0.24470741,0.01011131,0.08242317,0.22152052,0.24470741,0.01011131,0.08242317,0.24957569,0.25165203,0.0105,0.0006
+[H]C([H])([H])OC([H])(C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H],0.26937648,0.30221177,0.01751715,0.013298,0.27921595,0.30674814,0.01987589,0.0031549,0.27921595,0.30674814,0.01987589,0.0031549,0.27717444,0.30742648,0.0162,0.0082
+[H]OC([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],0.26703544,0.31556057,0.01698671,0.00212871,0.2795071,0.31586647,0.00900409,0.00426474,0.2795071,0.31586647,0.00900409,0.00426474,0.2682076,0.31488292,0.0123,0.0018
+[H]C1=C([H])C([H])([H])C([H])([H])C([H])([H])OC1=O,0.18170083,0.23797487,0.00493525,0.12483459,0.17226055,0.22938718,0.00269498,0.12810651,0.17226055,0.22938718,0.00269498,0.12810651,0.18243835,0.23496416,0.0036,0.3632
+[H]N=C([H])OC1([H])C([H])([H])C1([H])[H],0.23608029,0.26835557,0.00229718,0.25869527,0.22809595,0.26742643,0.00178204,0.16791511,0.22809595,0.26742643,0.00178204,0.16791511,0.22826476,0.26642158,0.0015,0.2203
+[H]N1C(=O)C2([H])OC([H])([H])C12C([H])([H])[H],0.19615142,0.24334735,0.00400428,0.03494558,0.19339598,0.25214233,0.00340739,0.0144811,0.19339598,0.25214233,0.00340739,0.0144811,0.19466853,0.25054588,0.0025,0.032
+[H]c1c(C(=O)C([H])([H])[H])c([H])n([H])c1[H],0.15696603,0.20224941,0.00019051,0.06880904,0.1506695,0.19053345,0.00015268,0.04630477,0.1506695,0.19053345,0.00015268,0.04630477,0.15569954,0.19869993,0.0002,0.0924
+[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]C([H])([H])C12N3C4([H])C([H])(C31[H])C42[H],0.22076459,0.23651629,0.00356214,0.00030501,0.23902422,0.24076027,0.0039346,0.00030656,0.23902422,0.24076027,0.0039346,0.00030656,0.23200584,0.24042879,0.0042,0.0005
+[H]C#Cc1c([H])nnn1C([H])([H])[H],0.20307888,0.22031282,0.00181858,0.25279968,0.18563332,0.20375885,0.00157393,0.20968337,0.18563332,0.20375885,0.00157393,0.20968337,0.19848311,0.20280483,0.0021,0.2401
+[H]OC1([H])C([H])([H])N=C2N([H])C([H])([H])C21[H],0.2176639,0.23462822,0.01860274,0.07415479,0.21666228,0.24014286,0.00797263,0.09440371,0.21666228,0.24014286,0.00797263,0.09440371,0.21693127,0.23531696,0.018,0.0566
+[H]C(=O)C1([H])OC2([H])C([H])([H])C([H])([H])C12[H],0.1570824,0.21887742,6.466e-05,0.01673855,0.15110579,0.20057587,6.603e-05,0.01172812,0.15110579,0.20057587,6.603e-05,0.01172812,0.15243988,0.21812195,0.0,0.0152
+[H]C([H])([H])C([H])([H])C12C([H])([H])C([H])(C1([H])[H])C2([H])[H],0.31790445,0.32927928,0.00762356,0.03209853,0.32950768,0.33758278,0.00100614,0.02884539,0.32950768,0.33758278,0.00100614,0.02884539,0.31984408,0.32583054,0.004,0.0232
+[H]Oc1c([H])c([H])c(C([H])([H])[H])n1[H],0.20145715,0.21903909,0.00059955,3.128e-05,0.20775933,0.22205101,0.00048533,0.00043438,0.20775933,0.22205101,0.00048533,0.00043438,0.19313975,0.21206933,0.0008,0.0001
+[H]C#CC1(C([H])([H])[H])C(=O)OC1([H])[H],0.22377865,0.26184094,0.0072786,0.00333903,0.21337818,0.2387379,0.01077315,0.00125672,0.21337818,0.2387379,0.01077315,0.00125672,0.21526285,0.23600417,0.0072,0.0005
+[H]C(=O)OC([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H],0.2191471,0.28820561,0.00110972,0.21943872,0.21371586,0.29339802,0.00130543,0.16030356,0.21371586,0.29339802,0.00130543,0.16030356,0.21140784,0.29099218,0.0011,0.1804
+[H]C#CC([H])([H])C([H])([H])C1([H])C([H])([H])OC1([H])[H],0.25781819,0.27008733,0.00089786,0.02985501,0.24981712,0.26065782,3.042e-05,0.00647911,0.24981712,0.26065782,3.042e-05,0.00647911,0.24287997,0.25227677,0.0,0.0028
+[H]N=c1oc([H])c(N([H])[H])nc1[H],0.12706369,0.16581584,0.07600886,0.0016896,0.12240905,0.154639,0.05895264,0.00095629,0.12240905,0.154639,0.05895264,0.00095629,0.12788398,0.16151329,0.0706,0.0016
+[H]C(=O)C1(C([H])([H])[H])C([H])=C([H])C([H])([H])C1([H])[H],0.16043194,0.24585154,0.00374314,0.13395735,0.15354219,0.21521691,0.00515954,0.0535896,0.15354219,0.21521691,0.00515954,0.0535896,0.15556724,0.22925699,0.0034,0.1119
+[H]C([H])([H])C([H])(C#N)C([H])(C#N)C([H])([H])[H],0.31251667,0.31488562,0.00027037,2.338e-05,0.28213992,0.28559223,6.865e-05,3.867e-05,0.28213992,0.28559223,6.865e-05,3.867e-05,0.27889431,0.28101107,0.0001,0.0
+[H]N1C2([H])C(=NC([H])([H])[H])OC([H])([H])C12[H],0.2235591,0.24997145,0.00472072,0.02520277,0.21084584,0.24332855,0.0052006,0.05536583,0.21084584,0.24332855,0.0052006,0.05536583,0.21660052,0.24718331,0.0039,0.0511
+[H]C(=O)C1([H])C([H])([H])C2(OC2([H])[H])C1([H])[H],0.1615917,0.26918658,3.281e-05,0.05734697,0.1557542,0.23170206,1.426e-05,0.01928234,0.1557542,0.23170206,1.426e-05,0.01928234,0.15644555,0.27159589,0.0,0.0194
+[H]C([H])([H])OC([H])([H])C([H])(OC([H])([H])C([H])([H])[H])C([H])([H])[H],0.27377266,0.27573631,0.04194572,0.01006478,0.28737176,0.28953785,0.04182057,0.0209448,0.28737176,0.28953785,0.04182057,0.0209448,0.2794235,0.28250309,0.0433,0.0086
+[H]OC([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])=O,0.10869732,0.1716531,0.00012283,4.873e-05,0.09761059,0.159052,2.997e-05,0.00011674,0.09761059,0.159052,2.997e-05,0.00011674,0.10412186,0.16564758,0.0001,0.0001
+[H]c1nc([H])c(F)c(N([H])[H])c1[H],0.18827205,0.19880331,0.02360002,0.00252797,0.19364319,0.19536191,0.00398134,0.02063579,0.19364319,0.19536191,0.00398134,0.02063579,0.19557256,0.20294815,0.0237,0.0033
+[H]C(=O)N([H])C([H])=NC([H])([H])C([H])=O,0.16134169,0.18108184,0.00057551,0.00028953,0.15576665,0.16993292,0.00086371,0.00025392,0.15576665,0.16993292,0.00086371,0.00025392,0.15598619,0.1745593,0.0004,0.0003
+[H]C(=O)c1nc([H])n([H])c1[H],0.15151877,0.2182214,0.000181,0.26380429,0.14265861,0.20713457,0.00010455,0.00116437,0.14265861,0.20713457,0.00010455,0.00116437,0.14733172,0.21205096,0.0002,0.2696
+[H]C#CC([H])([H])c1noc([H])n1,0.23078316,0.26406439,0.00538667,0.03224928,0.22086535,0.22463541,0.00439772,0.003402,0.22086535,0.22463541,0.00439772,0.003402,0.22891522,0.23839287,0.0047,0.0009
+[H]C#CC([H])([H])C(F)(F)F,0.27002939,0.28474177,7.705e-05,0.00310238,0.24764583,0.26089171,0.00012024,0.00273264,0.24764583,0.26089171,0.00012024,0.00273264,0.24025606,0.25226942,0.0001,0.0019
+[H]c1c(C([H])([H])[H])nn(C([H])([H])[H])c1C([H])([H])[H],0.23315471,0.25967787,0.07630466,0.09712742,0.2401379,0.25472604,0.09406393,0.13294757,0.2401379,0.25472604,0.09406393,0.13294757,0.23846637,0.24827109,0.1128,0.113
+[H]c1nnoc1[N+](=O)[O-],0.14495316,0.16468425,4.268e-05,0.00034991,0.1357948,0.15420534,9.829e-05,8.859e-05,0.1357948,0.15420534,9.829e-05,8.859e-05,0.14180095,0.15859906,0.0001,0.0003
+[H]C([H])([H])C(=O)OC([H])(C#N)C([H])([H])[H],0.2255834,0.29567474,0.00109319,0.06156212,0.21945403,0.27333717,0.00163275,0.01340311,0.21945403,0.27333717,0.00163275,0.01340311,0.21999616,0.27118062,0.0011,0.0036
+[H]C([H])([H])C12OC1([H])C1([H])OC12[H],0.24130229,0.25306687,0.01518358,0.00038665,0.24684147,0.2552433,0.01651724,0.00040785,0.24684147,0.2552433,0.01651724,0.00040785,0.24986234,0.2548382,0.0159,0.0028
+[H]C1([H])N2C([H])(C#N)C([H])([H])C21[H],0.24334303,0.26279489,0.01599928,0.00331312,0.22981246,0.24968154,0.01510185,0.00153468,0.22981246,0.24968154,0.01510185,0.00153468,0.24034059,0.26148615,0.0139,0.001
+[H]OC(C([H])([H])[H])(C([H])([H])[H])C(F)(F)F,0.27873914,0.35006991,0.01211692,0.04109256,0.28841247,0.3411828,0.00575934,0.00241293,0.28841247,0.3411828,0.00575934,0.00241293,0.27804172,0.34258456,0.0083,0.0304
+[H]C([H])([H])C12C([H])([H])C3([H])OC1([H])C2([H])O3,0.26943561,0.2733687,6.784e-05,0.0005162,0.28372132,0.28724631,9.644e-05,0.00025875,0.28372132,0.28724631,9.644e-05,0.00025875,0.27690984,0.28081262,0.0,0.001
+[H]c1nn(C([H])([H])C([H])([H])[H])c([H])c1N([H])[H],0.20393912,0.20928482,0.10436777,0.00437801,0.20567008,0.22357029,0.11310107,0.01208579,0.20567008,0.22357029,0.11310107,0.01208579,0.20398448,0.20627396,0.0777,0.0418
+[H]C1([H])OC2([H])C3([H])OC1([H])C23[H],0.23208918,0.24787874,0.00264273,0.00694384,0.24560653,0.26473744,0.00242728,0.00396576,0.24560653,0.26473744,0.00242728,0.00396576,0.24153862,0.26132813,0.0026,0.0043
+[H]N=C1OC([H])([H])C(N([H])[H])=C1[H],0.2185889,0.22694036,0.35279262,0.21666474,0.21328279,0.21539877,0.09477262,0.32534632,0.21328279,0.21539877,0.09477262,0.32534632,0.21237435,0.22097002,0.2996,0.2149
+[H]OC1(C2([H])OC2([H])[H])C([H])([H])OC1([H])[H],0.26090688,0.27590114,0.000157,0.01273581,0.27503028,0.28198564,0.00560742,0.02619542,0.27503028,0.28198564,0.00560742,0.02619542,0.26717495,0.27459831,0.0,0.0093
+[H]C(=O)C([H])([H])C1=C([H])C([H])([H])OC1([H])[H],0.16139036,0.22100588,0.00221445,0.06512522,0.1545023,0.18506913,0.00387154,0.01903618,0.1545023,0.18506913,0.00387154,0.01903618,0.15579876,0.21225675,0.0021,0.0705
+[H]OC1([H])C([H])([H])C([H])([H])C([H])(O[H])C([H])([H])C1([H])[H],0.26755823,0.27000036,0.00292685,0.01846473,0.27395178,0.27946463,0.00479271,0.00438304,0.27395178,0.27946463,0.00479271,0.00438304,0.26706837,0.27105567,0.0023,0.0116
+[H]OC1([H])C([H])([H])C2([H])C([H])(OC([H])([H])[H])C12[H],0.26901161,0.28196365,0.01346134,0.0139708,0.27641819,0.28496135,0.01336163,0.0087125,0.27641819,0.28496135,0.01336163,0.0087125,0.27340763,0.28347327,0.0123,0.0115
+[H]C1=C([H])C2([H])C(=O)N([H])C2([H])C1([H])[H],0.22037397,0.25014118,0.02224066,0.02395407,0.21153678,0.23727784,0.03442029,0.00401383,0.21153678,0.23727784,0.03442029,0.00401383,0.21440659,0.24710981,0.0193,0.1106
+[H]C1=C([H])C([H])(C([H])([H])[H])C2([H])OC1([H])C2([H])[H],0.20179117,0.24776511,0.00326363,0.1457466,0.20118098,0.24127936,0.00159855,0.15209707,0.20118098,0.24127936,0.00159855,0.15209707,0.21268672,0.23663258,0.0066,0.1534
+[H]c1c(C([H])(C([H])([H])[H])C([H])([H])[H])nn([H])c1[H],0.26428447,0.26654509,0.00516364,0.00038072,0.24884279,0.25554261,0.07136705,0.00506009,0.24884279,0.25554261,0.07136705,0.00506009,0.24555164,0.25707256,0.0909,0.0766
+[H]OC1(C([H])([H])[H])C2([H])OC1([H])C([H])([H])C2([H])[H],0.27726247,0.28690993,0.02677111,1.437e-05,0.28522487,0.2954871,0.01511626,0.00703294,0.28522487,0.2954871,0.01511626,0.00703294,0.27954844,0.28711145,0.0216,0.0058
+[H]OC1([H])C2([H])C([H])([H])C1(C([H])=O)C2([H])[H],0.15472528,0.24671156,0.00031424,0.10846663,0.1490691,0.2224029,0.00045453,0.08085326,0.1490691,0.2224029,0.00045453,0.08085326,0.15033782,0.24154597,0.0002,0.0981
+[H]C1=NC([H])([H])C2([H])C([H])([H])C([H])([H])C2([H])O1,0.231182,0.26402621,0.00491806,0.11140349,0.22186013,0.26582374,0.00442998,0.11039292,0.22186013,0.26582374,0.00442998,0.11039292,0.22289201,0.26335669,0.0037,0.1161
+[H]OC1([H])C2([H])OC1(C([H])([H])[H])C2([H])[H],0.2672643,0.27480959,0.01251589,0.0147216,0.28352878,0.29482374,0.00331176,0.00694704,0.28352878,0.29482374,0.00331176,0.00694704,0.2777808,0.28328952,0.0065,0.0077
+[H]C1=C([H])C2([H])C3([H])C([H])=C([H])C2([H])C13[H],0.18059442,0.18059684,0.01317372,0.01317466,0.16891956,0.16892641,0.00996628,0.00997302,0.16891956,0.16892641,0.00996628,0.00997302,0.17661358,0.17661726,0.0179,0.0179
+[H]C1([H])C([H])([H])C(C#N)(C#N)C1([H])[H],0.29694724,0.30637191,0.0051952,0.00143032,0.26638457,0.27763011,0.00324469,0.00047345,0.26638457,0.27763011,0.00324469,0.00047345,0.26652081,0.27561627,0.0021,0.0002
+[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]C1=C([H])C([H])([H])C(=O)N1[H],0.20159323,0.20281244,0.00055954,0.14190888,0.19568892,0.2019163,0.00083582,0.11551704,0.19568892,0.2019163,0.00083582,0.11551704,0.20019195,0.2002581,0.0006,0.1169
+[H]C1([H])OC2(C#N)C([H])([H])C2([H])C1([H])[H],0.25222528,0.26553912,0.00302674,0.0076803,0.2311872,0.25784264,0.0037786,0.07780671,0.2311872,0.25784264,0.0037786,0.07780671,0.23772036,0.26480461,0.0024,0.083
+[H]OC([H])([H])C([H])(O[H])C([H])(O[H])C([H])([H])[H],0.27157105,0.27265848,0.00377514,0.01282082,0.28100883,0.28376699,0.00402589,0.00210857,0.28100883,0.28376699,0.00402589,0.00210857,0.26890584,0.27232353,0.0013,0.0099
+[H]C1=C([H])C([H])([H])C2(C1([H])[H])C([H])([H])C2([H])[H],0.27077454,0.27787829,0.18768087,0.01148431,0.25349646,0.280942,0.14321565,0.01894448,0.25349646,0.280942,0.14321565,0.01894448,0.25617955,0.26950853,0.2137,0.0057
+[H]OC([H])([H])C([H])([H])C12C([H])([H])N(C1([H])[H])C2([H])[H],0.24055154,0.2523412,0.03142452,0.0050589,0.26106887,0.27411523,0.01294626,0.00643982,0.26106887,0.27411523,0.01294626,0.00643982,0.25227309,0.26457677,0.0287,0.0004
+[H]OC([H])(C(=O)C([H])([H])[H])C([H])(O[H])C([H])([H])[H],0.17635804,0.2367452,0.00056128,0.03990694,0.17310729,0.20651029,0.00104984,0.03205771,0.17310729,0.20651029,0.00104984,0.03205771,0.17374346,0.23039255,0.0004,0.0357
+[H]C1=C([H])C([H])(C#N)N(C([H])([H])[H])C1([H])[H],0.20506466,0.22782217,0.01887186,0.03198865,0.18874233,0.22178065,0.01737011,0.00264094,0.18874233,0.22178065,0.01737011,0.00264094,0.20746832,0.23258648,0.0252,0.0139
+[H]c1c(C2([H])C([H])([H])C2([H])[H])nn([H])c1[H],0.23171603,0.26562355,0.05136326,0.03359709,0.23813374,0.25611303,0.0695241,0.00516162,0.23813374,0.25611303,0.0695241,0.00516162,0.23842227,0.25415833,0.0882,0.0504
+[H]C1([H])OC([H])([H])C12N1C([H])([H])C1([H])C2([H])[H],0.25337034,0.25998655,0.00072435,0.00451811,0.26592965,0.27059147,0.00224993,0.00191669,0.26592965,0.27059147,0.00224993,0.00191669,0.26078424,0.2696004,0.0001,0.0048
+[H]OC1([H])C([H])(C([H])=O)C1(C([H])([H])[H])C([H])([H])[H],0.16000345,0.24018466,9.581e-05,0.16474439,0.15453718,0.22733054,0.00013764,0.13950459,0.15453718,0.22733054,0.00013764,0.13950459,0.15582449,0.23487596,0.0,0.1568
+[H]C1=C(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H],0.26179623,0.27273382,0.00557695,0.34665837,0.25912154,0.26642393,0.34639455,0.01486914,0.25912154,0.26642393,0.34639455,0.01486914,0.25217755,0.25371367,0.0094,0.3215
+[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(=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]C1=NC([H])([H])C([H])([H])OC(=O)N1[H],0.20849648,0.23600246,0.00300695,0.14964103,0.19718733,0.22917226,0.00277449,0.04385897,0.19718733,0.22917226,0.00277449,0.04385897,0.20224256,0.23254606,0.0033,0.1012
+[H]C1([H])C([H])([H])C2([H])OC1([H])C2([H])C#N,0.26064461,0.27127666,0.00029683,0.00352974,0.25387951,0.271165,5.022e-05,0.00209949,0.25387951,0.271165,5.022e-05,0.00209949,0.26612024,0.27944922,0.0,0.0097
+[H]N=c1oc([H])c(O[H])nc1[H],0.12986407,0.16916199,0.09697412,0.00116442,0.12868804,0.15717262,0.0836073,0.00036352,0.12868804,0.15717262,0.0836073,0.00036352,0.13184555,0.16543444,0.0943,0.0012
+[H]OC([H])([H])C#CC#CC#N,0.17214976,0.18234645,1.513e-05,0.00024014,0.13993957,0.15067391,4.484e-05,0.00037238,0.13993957,0.15067391,4.484e-05,0.00037238,0.14072787,0.15071266,0.0,0.0002
+[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]C#CC([H])(C([H])([H])O[H])C1([H])OC1([H])[H],0.27025216,0.27145428,0.00072763,0.00145983,0.24907505,0.25969957,0.00013742,0.00448466,0.24907505,0.25969957,0.00013742,0.00448466,0.24223685,0.25224369,0.0001,0.0015
+[H]N1C2([H])C([H])([H])C3([H])OC2(C([H])([H])[H])C13[H],0.24491313,0.26338088,0.00616887,0.00363291,0.26370568,0.28371653,0.00396465,0.0037427,0.26370568,0.28371653,0.00396465,0.0037427,0.25060467,0.27700172,0.0056,0.0005
+[H]C12C3([H])C1([H])C1([H])C2([H])C31[H],0.24456678,0.24459791,0.00019959,0.00019915,0.26504793,0.26511615,0.00070845,0.00071971,0.26504793,0.26511615,0.00070845,0.00071971,0.25118531,0.25121471,0.0001,0.0001
+[H]c1nnc([H])nn1,0.08734208,0.19629806,0.00574996,0.05347698,0.07911713,0.1242371,0.00509911,0.0,0.07911713,0.1242371,0.00509911,0.0,0.08950666,0.13868093,0.0054,0.0
+[H]OC1([H])C([H])(C([H])([H])[H])C12C([H])([H])OC2([H])[H],0.25378354,0.25488496,0.00026352,0.00044822,0.26375696,0.26712573,0.00510239,0.00137336,0.26375696,0.26712573,0.00510239,0.00137336,0.25498519,0.25972953,0.0006,0.0004
+[H]C([H])([H])OC([H])([H])C([H])([H])C(=O)C([H])([H])C([H])([H])[H],0.1712489,0.25446954,4.77e-06,0.01610183,0.16709972,0.2248455,4.76e-06,0.00192771,0.16709972,0.2248455,4.76e-06,0.00192771,0.16739685,0.26685523,0.0,0.003
+[H]OC([H])([H])C1(C([H])([H])[H])OC(=O)C1([H])[H],0.22577008,0.28340259,0.00040893,0.07294116,0.21866336,0.26734834,0.00077562,0.01146896,0.21866336,0.26734834,0.00077562,0.01146896,0.21829467,0.28580318,0.0005,0.0104
+[H]OC(C([H])([H])[H])(C([H])([H])C([H])([H])[H])C1([H])OC1([H])[H],0.28341675,0.29321952,0.00353078,0.03073747,0.2951924,0.30869216,0.00227394,0.00576047,0.2951924,0.30869216,0.00227394,0.00576047,0.28774722,0.30046248,0.0019,0.0145
+[H]OC1([H])C(=O)N([H])C12C([H])([H])C2([H])[H],0.21397288,0.24843678,0.00107474,0.10458422,0.20842572,0.25319433,0.00140801,0.06405311,0.20842572,0.25319433,0.00140801,0.06405311,0.20866634,0.25337557,0.0008,0.077
+[H]C(=O)c1c([H])n([H])c(=O)n1[H],0.15508954,0.17178836,0.00017605,0.30400443,0.14662668,0.16386703,0.0001594,0.21802603,0.14662668,0.16386703,0.0001594,0.21802603,0.15267875,0.17055362,0.0002,0.2742
+[H]C1=C(C([H])([H])[H])C(=O)C([H])([H])C([H])([H])N1[H],0.14807237,0.17226648,0.0003251,0.22536021,0.14418727,0.17510808,0.00027228,0.18111083,0.14418727,0.17510808,0.00027228,0.18111083,0.15062446,0.17353399,0.0004,0.2
+[H]C1=C([H])C2([H])C3([H])C1([H])C1([H])C2([H])C31[H],0.22219453,0.24011808,0.00990399,0.06356033,0.22143695,0.23445825,0.0047152,0.06367861,0.22143695,0.23445825,0.0047152,0.06367861,0.23002505,0.23033375,0.0067,0.0805
+[H]c1nc(C([H])([H])OC([H])([H])[H])no1,0.23013974,0.25538615,0.00518694,0.01817308,0.21252798,0.22087208,0.00694673,0.00496254,0.21252798,0.22087208,0.00694673,0.00496254,0.22797077,0.24600366,0.0046,0.0119
+[H]N(C([H])([H])C#N)C([H])([H])C1([H])C([H])([H])C1([H])[H],0.24030643,0.27112836,0.00520051,0.02126172,0.22923194,0.2544909,0.0011911,0.00955245,0.22923194,0.2544909,0.0011911,0.00955245,0.23673915,0.26892421,0.0026,0.0176
+[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]N=c1oc(=O)n([H])c([H])c1[H],0.19823303,0.21219826,0.26005026,0.00316912,0.19333749,0.19746739,0.21203945,0.00294159,0.19333749,0.19746739,0.21203945,0.00294159,0.19275021,0.21254707,0.2499,0.0031
+[H]OC1([H])C([H])([H])C2([H])N(C([H])([H])[H])C2([H])C1([H])[H],0.24257639,0.26335879,0.01360114,0.00609497,0.24606516,0.27189664,0.01025343,0.00725362,0.24606516,0.27189664,0.01025343,0.00725362,0.25125146,0.2656866,0.0106,0.0044
+[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])C2([H])C([H])([H])C3([H])C([H])([H])C2([H])C31[H],0.29555681,0.30795503,0.01793436,0.00524036,0.30918581,0.32748952,0.0134361,0.0177348,0.30918581,0.32748952,0.0134361,0.0177348,0.30082998,0.31426553,0.0123,0.0031
+[H]C1([H])C2([H])C([H])([H])C1([H])C1([H])OC12[H],0.27584322,0.28564843,0.02417708,0.010975,0.29280161,0.30345438,0.00477276,0.01723941,0.29280161,0.30345438,0.00477276,0.01723941,0.28927966,0.29388436,0.0125,0.0056
+[H]C1=C([H])C2([H])C3([H])OC1([H])C([H])([H])C32[H],0.20668032,0.24523777,0.02202324,0.11276469,0.2081462,0.24095294,0.01864335,0.11047576,0.2081462,0.24095294,0.01864335,0.11047576,0.21533635,0.23727202,0.0302,0.1028
+[H]C([H])([H])C(=O)C12C([H])([H])OC1([H])C2([H])[H],0.16656733,0.21724273,0.00019129,0.08407722,0.16305413,0.20864481,0.0002044,0.04088977,0.16305413,0.20864481,0.0002044,0.04088977,0.16518454,0.22476255,0.0001,0.0769
+[H]C1([H])C([H])([H])C([H])([H])C([H])(C#N)C([H])([H])C1([H])[H],0.31407569,0.32570172,0.00025211,0.00841999,0.28572968,0.29894593,1.59e-06,0.0058624,0.28572968,0.29894593,1.59e-06,0.0058624,0.28169828,0.29319714,0.0,0.0044
+[H]C1=C([H])C([H])(C([H])([H])[H])C2(OC2([H])[H])C1([H])[H],0.26481018,0.27547624,0.00284415,0.25428651,0.25089425,0.26382756,0.00484004,0.24294893,0.25089425,0.26382756,0.00484004,0.24294893,0.25959723,0.27552439,0.264,0.0077
+[H]N=C1OC([H])([H])C1([H])C1([H])N([H])C1([H])[H],0.24781775,0.26758549,0.01803652,0.0078827,0.22833872,0.25218161,0.01625032,0.00414802,0.22833872,0.25218161,0.01625032,0.00414802,0.24222215,0.26287527,0.0139,0.0024
+[H]C([H])([H])C1([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C1([H])C([H])([H])[H],0.31127835,0.32615185,0.00527156,0.00307514,0.31601319,0.32509272,0.00376944,0.00485122,0.31601319,0.32509272,0.00376944,0.00485122,0.3092125,0.31931489,0.0036,0.0028
+[H]OC1([H])C2([H])N3C([H])([H])C2(C([H])([H])[H])C31[H],0.24120345,0.25895209,0.02641667,0.00425241,0.25809314,0.27424443,0.01050922,0.00041635,0.25809314,0.27424443,0.01050922,0.00041635,0.25257811,0.25970013,0.0199,0.003
+[H]C(=O)C([H])([H])C1(C#N)OC1([H])[H],0.15940639,0.26638673,0.00028132,0.0118006,0.15380425,0.24121335,0.00027787,0.01535455,0.15380425,0.24121335,0.00027787,0.01535455,0.15424427,0.259939,0.0002,0.0227
+[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]C([H])([H])C1([H])OC([H])(C#N)C([H])([H])C1([H])[H],0.26503078,0.29381092,0.01052069,0.00766185,0.25576993,0.27728152,0.0095079,0.00027131,0.25576993,0.27728152,0.0095079,0.00027131,0.26348899,0.27585881,0.0059,0.001
+[H]C#CC([H])([H])C([H])([H])N1C([H])([H])C1([H])[H],0.26588867,0.27147814,0.04200241,0.00037744,0.25005097,0.26135823,3.031e-05,0.00304817,0.25005097,0.26135823,3.031e-05,0.00304817,0.24290569,0.25271776,0.0,0.0022
+[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]OC([H])([H])C1([H])C([H])(C([H])([H])[H])N2C([H])([H])C21[H],0.25633558,0.2609791,0.01271348,0.01833528,0.26133166,0.27223292,0.00241605,0.0068402,0.26133166,0.27223292,0.00241605,0.0068402,0.26034325,0.26766004,0.0001,0.0263
+[H]OC1([H])C([H])([H])C([H])([H])C(=O)C1([H])C([H])([H])[H],0.15871235,0.25855271,0.000236,0.00275377,0.15524313,0.23149055,0.00020973,0.00277391,0.15524313,0.23149055,0.00020973,0.00277391,0.15665135,0.25720118,0.0002,0.006
+[H]C(=O)C12C([H])([H])OC([H])([H])C1([H])C2([H])[H],0.16631126,0.24951294,0.00016668,0.05753549,0.16120599,0.21771208,0.00011178,0.01364288,0.16120599,0.21771208,0.00011178,0.01364288,0.16199838,0.24503348,0.0002,0.0961
+[H]C(=NC([H])([H])[H])OC(=O)C([H])([H])[H],0.20914721,0.22512448,1.119e-05,0.00231049,0.19627529,0.21673222,0.00012451,0.00293195,0.19627529,0.21673222,0.00012451,0.00293195,0.20225726,0.21763685,0.0,0.0018
+[H]C([H])([H])C1([H])C([H])([H])C2([H])C([H])(C([H])([H])[H])C2([H])C1([H])[H],0.27750754,0.28749381,0.0050829,0.001224,0.28237062,0.29078123,0.0028471,0.00094206,0.28237062,0.29078123,0.0028471,0.00094206,0.27720384,0.28512699,0.0028,0.0016
+[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]c1nc(C([H])([H])[H])c(C#N)o1,0.22484609,0.24424979,0.31540717,0.00014233,0.2098898,0.21404378,0.28010576,0.00012865,0.2098898,0.21404378,0.28010576,0.00012865,0.20761164,0.2193457,0.2997,0.0001
+[H]C#CC1([H])OC(=N[H])C1([H])N([H])[H],0.23979381,0.2473799,0.019948,0.01183421,0.22111481,0.22626646,0.01809765,0.00889388,0.22111481,0.22626646,0.01809765,0.00889388,0.22214232,0.23211976,0.0048,0.0144
+[H]N1C2([H])C(=O)N3C([H])([H])C3([H])C12[H],0.17177249,0.20971975,0.00020781,0.04864639,0.16555574,0.2058764,4.056e-05,0.03508448,0.16555574,0.2058764,4.056e-05,0.03508448,0.16950259,0.21216121,0.0001,0.0373
+[H]OC1([H])C([H])([H])C2(O[H])C([H])([H])C([H])([H])C12[H],0.25712954,0.26352656,0.00948262,0.00942441,0.2710949,0.27435182,0.00496488,0.00712837,0.2710949,0.27435182,0.00496488,0.00712837,0.25885857,0.26423867,0.0068,0.0075
+[H]c1oc(C#N)c(N([H])[H])c1[H],0.1955254,0.20947347,0.21925491,0.00138583,0.18833602,0.18931569,0.0787838,0.13497426,0.18833602,0.18931569,0.0787838,0.13497426,0.18872616,0.19246357,0.2488,0.0042
+[H]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]OC([H])([H])C(=O)C([H])(OC([H])([H])[H])C([H])([H])[H],0.17566932,0.24026239,7.844e-05,0.02418037,0.17222847,0.20651796,0.00017101,0.02664229,0.17222847,0.20651796,0.00017101,0.02664229,0.17331717,0.23359709,0.0001,0.0276
+[H]OC1(C([H])([H])OC([H])([H])[H])C([H])([H])C1([H])C([H])([H])[H],0.27497707,0.27655345,0.04682509,0.01519287,0.27885819,0.29003537,0.033875,0.04109408,0.27885819,0.29003537,0.033875,0.04109408,0.27503563,0.28020993,0.0298,0.0201
+[H]C1=C([H])C([H])([H])OC([H])([H])C([H])([H])C1=O,0.14089851,0.20654587,0.00023672,0.02615853,0.13352006,0.1848483,0.00014554,0.01848743,0.13352006,0.1848483,0.00014554,0.01848743,0.14178625,0.20739114,0.0002,0.0433
+[H]C1([H])OC2([H])C([H])([H])N3C1([H])C3([H])C2([H])[H],0.24279561,0.27109516,0.00354034,0.0011999,0.25571368,0.28551793,0.00380124,0.00507454,0.25571368,0.28551793,0.00380124,0.00507454,0.25225104,0.27972851,0.0044,0.0016
+[H]OC1([H])C([H])(C#N)OC1([H])C([H])([H])[H],0.24784392,0.26745613,0.0073254,0.00762334,0.23579495,0.25259558,0.00549612,0.01381764,0.23579495,0.25259558,0.00549612,0.01381764,0.24781908,0.25880345,0.0066,0.0037
+[H]C([H])([H])OC(=O)N(C([H])([H])[H])C([H])([H])[H],0.25470347,0.26783846,0.02535495,0.00029924,0.26141442,0.27277127,0.0001466,0.04726409,0.26141442,0.27277127,0.0001466,0.04726409,0.25763482,0.26193449,0.0313,0.0002
+[H]N([H])C([H])(C([H])([H])C#N)C([H])([H])C#N,0.25320278,0.29836779,0.01220972,0.05221888,0.23708794,0.26031606,0.00393288,0.00358059,0.23708794,0.26031606,0.00393288,0.00358059,0.247933,0.27683634,0.0041,0.0048
+[H]C#CC1([H])C2([H])OC1([H])C([H])([H])C2([H])[H],0.25581202,0.2675789,-1.21e-06,0.00666105,0.23936432,0.25146333,9.235e-05,0.00798736,0.23936432,0.25146333,9.235e-05,0.00798736,0.23520303,0.2451768,0.0,0.0106
+[H]C#CC1([H])C([H])([H])C1([H])C#CC([H])([H])[H],0.24708842,0.25524084,0.00206793,0.01486795,0.22308699,0.23086797,0.00145746,0.03047458,0.22308699,0.23086797,0.00145746,0.03047458,0.22324113,0.22944441,0.001,0.0099
+[H]C([H])([H])C1([H])C(=O)N2C([H])([H])C21[H],0.18254605,0.23732847,0.00183683,0.00790536,0.17678816,0.22784069,0.0013526,0.00442747,0.17678816,0.22784069,0.0013526,0.00442747,0.17898024,0.23496049,0.001,0.0043
+[H]C([H])([H])C1([H])C([H])([H])C(=O)C([H])([H])C1([H])C([H])([H])[H],0.16043188,0.25440422,0.00020237,0.02053524,0.15680239,0.26458707,0.00017095,0.01317354,0.15680239,0.26458707,0.00017095,0.01317354,0.15813602,0.26509861,0.0001,0.0176
+[H]C([H])([H])C1([H])OC([H])(C([H])([H])[H])C12OC2([H])[H],0.27059151,0.28428139,9.52e-05,0.00073337,0.28505038,0.29297504,0.00527098,0.00058688,0.28505038,0.29297504,0.00527098,0.00058688,0.28051495,0.28989705,0.0014,0.0007
+[H]c1nc([H])n([H])c1C(=O)N([H])[H],0.18793452,0.21750276,0.00544502,0.35710594,0.17976579,0.20889287,0.00300028,0.12144197,0.17976579,0.20889287,0.00300028,0.12144197,0.18673067,0.2068252,0.0074,0.3307
+[H]N1C(OC([H])([H])[H])=NC2([H])C([H])([H])C12[H],0.23621588,0.25148766,0.00963074,0.04775519,0.24741729,0.25323677,0.01315663,0.02852382,0.24741729,0.25323677,0.01315663,0.02852382,0.23792983,0.25291988,0.0089,0.0552
+[H]C([H])([H])C(=O)N(C([H])([H])[H])C1([H])C([H])([H])C1([H])[H],0.2107448,0.24447069,0.00170767,0.19635221,0.20731969,0.25466458,0.00152495,0.18368114,0.20731969,0.25466458,0.00152495,0.18368114,0.2084385,0.25174023,0.0012,0.1622
+[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]C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C1([H])OC([H])([H])C1([H])[H],0.26401567,0.27278777,0.00761335,0.01610331,0.27864892,0.29041286,0.00959735,0.01690291,0.27864892,0.29041286,0.00959735,0.01690291,0.27201483,0.28444713,0.004,0.0175
+[H]C(=O)N1C([H])([H])C([H])([H])C2([H])C([H])([H])C12[H],0.21233016,0.23981013,0.00430822,0.22685986,0.20868912,0.24653502,0.00291406,0.1507404,0.20868912,0.24653502,0.00291406,0.1507404,0.2081004,0.24339813,0.0028,0.1797
+[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]Oc1c([H])c(C([H])([H])C([H])([H])[H])c([H])n1[H],0.20382576,0.22646721,7.648e-05,0.0021929,0.21106545,0.22943658,0.00018855,0.00402006,0.21106545,0.22943658,0.00018855,0.00402006,0.19695801,0.21947065,0.0002,0.0018
+[H]C1([H])OC2(C1([H])[H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H],0.25605912,0.26530452,0.00461174,0.00992617,0.26899343,0.27994984,0.0032715,0.00216711,0.26899343,0.27994984,0.0032715,0.00216711,0.26834357,0.27816299,0.0029,0.0054
+[H]N=C1OC2([H])C1([H])C2([H])C([H])([H])O[H],0.24630207,0.25230328,0.01079933,0.03429068,0.23963927,0.24978519,0.0079334,0.00251133,0.23963927,0.24978519,0.0079334,0.00251133,0.24243897,0.25545926,0.0067,0.0153
+[H]C([H])([H])C#CC1([H])OC([H])([H])C([H])([H])O1,0.26101074,0.27288554,0.00043445,0.00024939,0.23777318,0.24735393,0.000132,0.00516862,0.23777318,0.24735393,0.000132,0.00516862,0.23620629,0.24455941,0.0,0.0001
+[H]C([H])([H])C1=NC([H])(C([H])([H])C([H])([H])[H])C([H])([H])O1,0.24838535,0.25587074,0.00548637,0.1539795,0.23963902,0.25552324,0.00545719,0.17401431,0.23963902,0.25552324,0.00545719,0.17401431,0.2426558,0.25535636,0.0043,0.1741
+[H]C1([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])O1,0.21195281,0.27817078,0.00177744,0.06005831,0.20550159,0.26219336,0.0021741,0.00903533,0.20550159,0.26219336,0.0021741,0.00903533,0.20680315,0.27821812,0.0015,0.0295
+[H]N=c1onc(C([H])([H])[H])c([H])c1[H],0.15863562,0.1669107,0.04929811,0.00056283,0.15114147,0.15614264,0.04933641,0.00012301,0.15114147,0.15614264,0.04933641,0.00012301,0.15856231,0.17292028,0.0695,0.0005
+[H]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]C1=C([H])C2(C([H])([H])C([H])([H])[H])C([H])([H])C1([H])C2([H])[H],0.23201093,0.26945349,0.07408215,0.04887007,0.22284381,0.2661476,0.06188008,0.00397847,0.22284381,0.2661476,0.06188008,0.00397847,0.219478,0.26585564,0.0778,0.0345
+[H]C([H])([H])N1C2([H])C([H])([H])OC([H])([H])C([H])([H])C12[H],0.24469636,0.27090938,0.03048154,0.00829335,0.25309367,0.27755694,0.02834555,0.02397621,0.25309367,0.27755694,0.02834555,0.02397621,0.25246787,0.27609033,0.0223,0.0084
+[H]C#CC1([H])C2([H])OC1(C([H])([H])[H])C2([H])[H],0.24771223,0.25759304,2.19e-05,0.01121204,0.23821443,0.24619185,0.00050259,0.00111509,0.23821443,0.24619185,0.00050259,0.00111509,0.23471059,0.24415884,0.0,0.0189
+[H]C#CC([H])(C#N)C1([H])OC1([H])[H],0.26886045,0.28175849,0.0021477,0.01358881,0.24272192,0.25583419,0.00283982,0.004811,0.24272192,0.25583419,0.00283982,0.004811,0.23969012,0.25089499,0.0009,0.002
+[H]OC([H])([H])C1([H])OC1([H])C(=O)N([H])[H],0.20856603,0.26842505,0.00094523,0.04908393,0.20386948,0.26214313,0.00108473,0.0025806,0.20386948,0.26214313,0.00108473,0.0025806,0.20610492,0.27371265,0.0006,0.0206
+[H]N1C([H])([H])C1([H])C([H])(OC([H])([H])[H])C([H])([H])[H],0.27522077,0.27684887,0.00593615,0.03045503,0.27292597,0.28783218,0.01449192,0.00879113,0.27292597,0.28783218,0.01449192,0.00879113,0.27300339,0.28182323,0.0108,0.02
+[H]C#Cc1c([H])c([H])n(C([H])([H])[H])c1[H],0.21828288,0.22071313,0.00687533,0.24543957,0.21022843,0.21623169,0.23371696,0.01343156,0.21022843,0.21623169,0.23371696,0.01343156,0.20534053,0.21540985,0.206,0.0
+[H]OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])OC1([H])[H],0.26654012,0.29568601,0.00051164,0.03426348,0.27869307,0.30714719,0.00112296,0.00412323,0.27869307,0.30714719,0.00112296,0.00412323,0.26319132,0.30146942,0.0001,0.0054
+[H]N([H])C(=O)C1(C([H])([H])[H])C([H])([H])C1([H])C([H])([H])[H],0.21596823,0.25900937,0.00034855,0.01706717,0.21491501,0.27300764,0.00085931,0.01931544,0.21491501,0.27300764,0.00085931,0.01931544,0.21483288,0.27012959,0.0004,0.0137
+[H]c1nn([H])c(=O)c(N([H])[H])c1[H],0.17366619,0.17678184,0.20430813,0.00170769,0.17512004,0.17732234,0.1716046,0.00191856,0.17512004,0.17732234,0.1716046,0.00191856,0.17230289,0.18667555,0.1971,0.0008
+[H]C(=O)C1(C([H])([H])[H])C(=O)N([H])C1([H])[H],0.16016903,0.2148568,0.00137962,0.02722597,0.15573884,0.19995959,0.00176119,0.03203081,0.15573884,0.19995959,0.00176119,0.03203081,0.15597516,0.2095667,0.0007,0.0187
+[H]C(=O)C1([H])C([H])([H])C([H])([H])C2([H])N([H])C12[H],0.15977192,0.24693607,0.00033741,0.01012141,0.15355802,0.21551241,0.00068289,0.03327659,0.15355802,0.21551241,0.00068289,0.03327659,0.15481756,0.24147614,0.0003,0.038
+[H]OC1([H])C([H])([H])N([H])C([H])(C#N)C1([H])[H],0.23323484,0.26075519,0.00730028,0.02701464,0.22652537,0.24215824,0.02153731,0.01382646,0.22652537,0.24215824,0.02153731,0.01382646,0.23273348,0.25431636,0.0091,0.0223
+[H]ON=C(C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],0.23380408,0.2592618,0.00213333,0.00201154,0.22571098,0.25776928,0.00201626,0.20858156,0.22571098,0.25776928,0.00201626,0.20858156,0.2301941,0.25554378,0.0016,0.0013
+[H]OC([H])([H])C1([H])C2([H])C([H])([H])C([H])([H])C12[H],0.26231713,0.2843495,0.01187324,0.00956495,0.27330068,0.28818048,0.00445309,0.00219064,0.27330068,0.28818048,0.00445309,0.00219064,0.26293407,0.28191877,0.0083,0.0066
+[H]C(=O)N1C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],0.19432279,0.24498834,0.006797,0.23645411,0.1902097,0.25293759,0.00358607,0.20112246,0.1902097,0.25293759,0.00358607,0.20112246,0.19029903,0.25016736,0.0039,0.2032
+[H]C(=O)C([H])(OC([H])([H])[H])C([H])([H])OC([H])([H])[H],0.15639136,0.24303534,0.00049873,0.01158771,0.14935562,0.20166474,0.00071212,0.00593483,0.14935562,0.20166474,0.00071212,0.00593483,0.15154687,0.22891522,0.0004,0.0085
+[H]C([H])([H])C1([H])N(C([H])([H])C2([H])OC2([H])[H])C1([H])[H],0.25772416,0.27218914,0.02314456,0.01138049,0.26615823,0.28134734,0.02329676,0.0165702,0.26615823,0.28134734,0.02329676,0.0165702,0.26549183,0.27717811,0.0178,0.0117
+[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]C(=O)C([H])(C([H])=O)C1([H])OC1([H])[H],0.15595848,0.1639509,0.00234942,0.00029414,0.15080941,0.15935019,0.00340992,0.00027391,0.15080941,0.15935019,0.00340992,0.00027391,0.15164242,0.15877914,0.0015,0.0003
+[H]ON=C(C([H])([H])[H])C([H])([H])C#N,0.23220666,0.25382366,0.0045476,0.26147393,0.22178761,0.25093722,0.00350866,0.21071688,0.22178761,0.25093722,0.00350866,0.21071688,0.22665514,0.25405544,0.0031,0.2623
+[H]n1nc(C([H])([H])C([H])([H])[H])n([H])c1=O,0.23282733,0.23872952,0.08031295,0.05482972,0.23140685,0.2473181,0.12503746,0.00686134,0.23140685,0.2473181,0.12503746,0.00686134,0.23377348,0.23986285,0.0936,0.0531
+[H]OC([H])([H])C([H])(OC([H])([H])[H])C([H])([H])C([H])=O,0.15977487,0.26223003,0.00018262,0.02030321,0.15421553,0.22862193,0.00027865,0.0357204,0.15421553,0.22862193,0.00027865,0.0357204,0.15472201,0.25714973,0.0002,0.0313
+[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]C(=O)C#CC([H])([H])C(=O)N([H])[H],0.14860299,0.2080493,0.00021167,0.00051214,0.13921451,0.17487753,0.00016273,0.00119209,0.13921451,0.17487753,0.00016273,0.00119209,0.144197,0.17844737,0.0003,0.0002
+[H]C(=O)C1([H])OC([H])=NC([H])([H])C1([H])[H],0.1596146,0.22495781,8.197e-05,0.00805615,0.15473612,0.20080424,7.988e-05,0.00403707,0.15473612,0.20080424,7.988e-05,0.00403707,0.15483961,0.21760011,0.0001,0.007
+[H]C#CC([H])([H])C(=O)C([H])([H])OC([H])([H])[H],0.15904904,0.24830508,0.0008221,0.00081933,0.1509321,0.21444568,0.00118259,0.00090315,0.1509321,0.21444568,0.00118259,0.00090315,0.15460809,0.22925699,0.0009,0.0005
+[H]c1onc(C([H])([H])[H])c1N([H])C([H])([H])[H],0.20136162,0.21465692,0.07783362,0.0063643,0.19927575,0.22623862,0.07049818,0.00499514,0.19927575,0.22623862,0.07049818,0.00499514,0.2026468,0.21356503,0.0806,0.0075
+[H]N1C([H])([H])C12C([H])([H])C1([H])N([H])C12C([H])([H])[H],0.23930596,0.2512201,0.00937509,0.00651573,0.24679152,0.25694616,0.00543518,0.00424738,0.24679152,0.25694616,0.00543518,0.00424738,0.24095798,0.25223634,0.0078,0.0048
+[H]N=C(N([H])C(=O)C([H])([H])[H])C([H])([H])[H],0.19200582,0.23101146,0.00330415,0.00369856,0.18268414,0.22023053,0.00342404,0.00168654,0.18268414,0.22023053,0.00342404,0.00168654,0.18833294,0.22382544,0.0031,0.0025
+[H]ON=C(C([H])([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H],0.23796677,0.25443164,0.00170846,0.19407708,0.23018765,0.23428521,0.0064642,0.05168448,0.23018765,0.23428521,0.0064642,0.05168448,0.23433942,0.25262956,0.0009,0.1512
+[H]N1C([H])(C([H])([H])[H])C12C([H])([H])OC2([H])[H],0.24693531,0.25807485,0.00218266,0.003241,0.25683703,0.27134865,0.00060451,0.00353879,0.25683703,0.27134865,0.00060451,0.00353879,0.25007916,0.26280178,0.0024,0.0026
+[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]C#Cc1onc(C([H])([H])[H])c1[H],0.21785258,0.22342683,0.35885463,0.00244848,0.19998288,0.2009388,0.29867312,0.00084018,0.19998288,0.2009388,0.29867312,0.00084018,0.197399,0.20594322,0.298,0.0004
+[H]C(=O)N(C([H])([H])C#N)C([H])([H])C([H])([H])[H],0.21523141,0.2541046,0.00072567,0.24342096,0.21255551,0.25036948,0.00105238,0.0484666,0.21255551,0.25036948,0.00105238,0.0484666,0.21074636,0.25651397,0.0007,0.1664
+[H]OC([H])([H])C1([H])C([H])([H])C([H])(OC([H])([H])[H])C1([H])[H],0.26538031,0.26878825,0.00043936,0.02233077,0.27771843,0.28039656,0.00167523,0.02433587,0.27771843,0.28039656,0.00167523,0.02433587,0.26264743,0.27565669,0.0001,0.0217
+[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]C([H])([H])N1C([H])([H])C2([H])C([H])(C#N)C12[H],0.23100045,0.2348205,0.01217282,0.01373937,0.21679043,0.22288241,0.00773739,0.06039041,0.21679043,0.22288241,0.00773739,0.06039041,0.22909529,0.23696333,0.0081,0.0501
+[H]C(=O)C1([H])C([H])([H])C1(C#N)C([H])([H])[H],0.16149769,0.26785114,0.00022432,0.20963358,0.15483771,0.23960357,0.00038222,0.08823078,0.15483771,0.23960357,0.00038222,0.08823078,0.1564088,0.2520085,0.0001,0.1281
+[H]C#CC([H])([H])C1([H])C([H])([H])C([H])(O[H])C1([H])[H],0.26113223,0.27011557,0.00537996,2.083e-05,0.24852186,0.25910364,4.094e-05,0.00875717,0.24852186,0.25910364,4.094e-05,0.00875717,0.24189508,0.25113386,0.0,0.0043
+[H]C#CC(=O)C1([H])OC1([H])[H],0.15015784,0.21437477,0.00024173,0.00163831,0.14033926,0.18435361,0.00019362,0.00017901,0.14033926,0.18435361,0.00019362,0.00017901,0.14623659,0.18605816,0.0001,0.0
+[H]c1oc(=O)oc1C([H])([H])[H],0.25962222,0.26141873,0.19984652,0.0063588,0.25098627,0.26348857,0.21083849,0.12167416,0.25098627,0.26348857,0.21083849,0.12167416,0.25024086,0.26038,0.2229,0.007
+[H]OC(C#N)(C([H])([H])N([H])[H])C([H])([H])C([H])([H])[H],0.25232212,0.28236585,0.01791545,0.0126981,0.23755184,0.25008283,0.01171192,0.00972438,0.23755184,0.25008283,0.01171192,0.00972438,0.24644098,0.26650243,0.015,0.0068
+[H]c1nc(F)c(=O)oc1[H],0.16281552,0.17171339,0.00044847,0.15855672,0.15384915,0.1699407,0.00015703,0.14617148,0.15384915,0.1699407,0.00015703,0.14617148,0.16193223,0.16803997,0.0004,0.1492
+[H]c1c(N([H])[H])c([H])n(C([H])([H])[H])c1N([H])[H],0.1973473,0.20158933,0.00418027,0.00851148,0.20674845,0.2086798,0.03490561,0.06126513,0.20674845,0.2086798,0.03490561,0.06126513,0.19479347,0.19831038,0.0039,0.0092
+[H]C([H])([H])C1([H])OC2(C([H])([H])[H])C([H])([H])C([H])([H])C12[H],0.25637542,0.26064168,0.00414642,0.00653687,0.26919318,0.27764918,0.00190342,0.00357861,0.26919318,0.27764918,0.00190342,0.00357861,0.2696151,0.27673344,0.0018,0.0065
+[H]c1nc(=O)c([H])c(C([H])([H])[H])o1,0.21804184,0.22847264,0.03780057,0.31458605,0.15466474,0.1803637,0.00017759,0.00117808,0.15466474,0.1803637,0.00017759,0.00117808,0.16313761,0.19282004,0.0002,0.0027
+[H]OC([H])([H])C1(C([H])([H])[H])N([H])C(=O)C1([H])[H],0.21875688,0.26038654,0.00134459,0.02181821,0.21431052,0.26678986,0.000997,0.04497898,0.21431052,0.26678986,0.000997,0.04497898,0.21311301,0.26088714,0.0009,0.0068
+[H]C(=O)N1C([H])([H])C2([H])C([H])([H])C2([H])C1([H])[H],0.20987606,0.24780951,0.00267053,0.26568383,0.20651421,0.25689562,0.00223371,0.19901184,0.20651421,0.25689562,0.00223371,0.19901184,0.20593954,0.25186885,0.002,0.2124
+[H]C(=O)C([H])([H])N1C([H])([H])C1([H])C#N,0.16048261,0.2451626,5.112e-05,0.01957264,0.15570017,0.20890028,3.893e-05,0.00678161,0.15570017,0.20890028,3.893e-05,0.00678161,0.15529897,0.22970166,0.0001,0.0114
+[H]N1C2([H])C1([H])C1(C([H])([H])C([H])([H])[H])C([H])([H])C21[H],0.22140384,0.23872704,0.00171584,0.00266898,0.23342032,0.24309636,0.00159971,0.00214306,0.23342032,0.24309636,0.00159971,0.00214306,0.22478827,0.24119685,0.0017,0.0023
+[H]C([H])([H])C1(C2([H])C([H])([H])C2([H])[H])OC([H])([H])C1([H])[H],0.26589647,0.27501296,0.00134872,0.00750901,0.27830408,0.29333237,0.00055474,0.00469545,0.27830408,0.29333237,0.00055474,0.00469545,0.27574121,0.28859245,0.0009,0.0065
+[H]C#CC1=C([H])C2([H])C([H])([H])C1([H])C2([H])[H],0.20156871,0.21846329,0.24348804,0.00022987,0.18626069,0.19253618,0.21705965,0.0001388,0.18626069,0.19253618,0.21705965,0.0001388,0.1840443,0.19711603,0.2186,0.0001
+[H]c1nc([H])c([H])nc1[H],0.1912193,0.25687755,0.07893291,0.10837408,0.14682754,0.17110961,0.00541214,0.0,0.14682754,0.17110961,0.00541214,0.0,0.15334758,0.18305206,0.0051,0.0
+[H]OC([H])([H])C([H])(C(=O)OC([H])([H])[H])C([H])([H])[H],0.22254597,0.26819537,0.00149814,0.00074884,0.2169898,0.26068479,0.00192841,0.00109624,0.2169898,0.26068479,0.00192841,0.00109624,0.21764053,0.26498836,0.0014,0.0002
+[H]OC([H])([H])c1c([H])nc([H])c([H])c1[H],0.18679501,0.19367292,0.00430851,0.03047035,0.18042621,0.18998459,0.00431584,9.555e-05,0.18042621,0.18998459,0.00431584,9.555e-05,0.18785153,0.2012981,0.0042,0.0439
+[H]C(=O)N1C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H],0.20929678,0.24618479,0.00187366,0.27921938,0.20472524,0.25558888,0.00203683,0.22152333,0.20472524,0.25558888,0.00203683,0.22152333,0.20506859,0.25081415,0.0018,0.2458
+[H]C#CC([H])([H])n1c([H])nnc1[H],0.22133057,0.24834,3.52e-06,0.01599759,0.2116407,0.23543426,2.94e-06,0.01703971,0.2116407,0.23543426,2.94e-06,0.01703971,0.2258834,0.23653703,0.0,0.0001
+[H]C([H])([H])C1([H])C([H])([H])C([H])([H])C2([H])C([H])([H])C2([H])C1([H])[H],0.28608725,0.29563265,0.00279514,0.00234921,0.28936576,0.29762872,0.00299167,0.00237821,0.28936576,0.29762872,0.00299167,0.00237821,0.28303228,0.29209834,0.0018,0.0017
+[H]OC([H])([H])C1([H])C([H])([H])C([H])=C([H])C1([H])C([H])([H])[H],0.26311886,0.26788417,0.0139799,0.21606161,0.25488611,0.27006474,0.18546914,0.02356928,0.25488611,0.27006474,0.18546914,0.02356928,0.25135804,0.26123993,0.2175,0.0083
+[H]C1=NC([H])(C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])O1,0.24352241,0.24846928,0.00708642,0.11616757,0.23628248,0.25183724,0.00603896,0.11605102,0.23628248,0.25183724,0.00603896,0.11605102,0.23656276,0.24875251,0.0045,0.1175
+[H]c1oc(OC([H])([H])[H])c([H])c1N([H])[H],0.20884017,0.22185214,0.00535617,0.13207668,0.21819654,0.21989597,0.03957594,0.0792497,0.21819654,0.21989597,0.03957594,0.0792497,0.20358024,0.21457564,0.0052,0.1272
+[H]C([H])([H])N1C(=O)C([H])([H])C([H])(C([H])([H])[H])C1([H])[H],0.21696494,0.24780688,0.00145566,0.04261633,0.2134849,0.26105895,0.00107748,0.12730746,0.2134849,0.26105895,0.00107748,0.12730746,0.21416037,0.25315875,0.0009,0.0399
+[H]C1([H])C([H])([H])C2([H])C3([H])C([H])([H])C([H])([H])C1([H])C23[H],0.2822549,0.2871341,0.01351366,0.00240739,0.2882494,0.29118347,0.00535355,0.00067472,0.2882494,0.29118347,0.00535355,0.00067472,0.28397306,0.28725478,0.0076,0.0007
+[H]C#CC1([H])C2([H])C3([H])OC3([H])C12[H],0.23509623,0.25979855,0.00075828,0.00136405,0.22024985,0.24034849,7.82e-06,0.01400434,0.22024985,0.24034849,7.82e-06,0.01400434,0.22278911,0.23764319,0.0,0.0095
+[H]C([H])([H])C12C(=O)C3([H])N1C3([H])C2([H])[H],0.17663257,0.23361202,0.0017031,0.08573421,0.1711761,0.22980719,0.00095572,0.04812104,0.1711761,0.22980719,0.00095572,0.04812104,0.17206034,0.23927853,0.0009,0.0653
+[H]N1C(=O)C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],0.2142128,0.25279508,0.00044972,0.0233698,0.21117582,0.26264352,0.00057292,0.00939715,0.21117582,0.26264352,0.00057292,0.00939715,0.21138947,0.25898352,0.0004,0.0189
+[H]C#CC([H])(OC([H])([H])[H])C(=O)C([H])([H])[H],0.15927774,0.24237683,0.0027582,0.00067625,0.15050386,0.21531159,0.00342059,0.00041851,0.15050386,0.21531159,0.00342059,0.00041851,0.15496823,0.22313823,0.0027,0.0004
+[H]c1c(C([H])([H])[H])c(N([H])[H])n(C([H])([H])[H])c1[H],0.21051,0.22532217,0.00426029,0.04076858,0.21936284,0.22786502,0.00608434,0.10203399,0.21936284,0.22786502,0.00608434,0.10203399,0.20541403,0.22242897,0.0036,0.1147
+[H]c1nn([H])c([H])c1N([H])C([H])([H])C([H])([H])[H],0.19941698,0.21460758,0.06839427,0.01504493,0.20302681,0.22667969,0.08270933,0.00865211,0.20302681,0.22667969,0.08270933,0.00865211,0.20140468,0.21417139,0.0702,0.0348
+[H]C([H])([H])C1([H])C([H])([H])C([H])([H])C1([H])[H],0.3196873,0.32337463,0.00066894,0.07029634,0.32686819,0.33016273,0.00090228,0.08046161,0.32686819,0.33016273,0.00090228,0.08046161,0.31486087,0.31725693,0.0006,0.0587
+[H]c1nc(=NC([H])([H])[H])c([H])no1,0.18687267,0.21717106,0.02168115,0.44884799,0.15270975,0.17571944,0.00054119,0.00488974,0.15270975,0.17571944,0.00054119,0.00488974,0.16408574,0.18540035,0.0004,0.0334
+[H]Oc1nnn2c1C([H])([H])C2([H])[H],0.21499263,0.23486701,0.07234357,0.00962063,0.21982903,0.22177326,0.08378739,0.00996922,0.21982903,0.22177326,0.08378739,0.00996922,0.21870259,0.22636114,0.1009,0.0096
+[H]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]C#CC(=O)C([H])([H])C([H])([H])C([H])([H])[H],0.15389431,0.21979443,2.425e-05,2.2e-07,0.14555668,0.18972479,3.97e-06,1.867e-05,0.14555668,0.18972479,3.97e-06,1.867e-05,0.15011732,0.19080617,0.0,0.0
+[H]OC([H])([H])C1([H])OC([H])([H])C2([H])C([H])([H])C12[H],0.27721926,0.28812121,0.03502543,0.01001765,0.28297335,0.30072028,0.02205051,0.0143236,0.28297335,0.30072028,0.02205051,0.0143236,0.27948964,0.29072759,0.0161,0.0166
+[H]c1nc([H])n([H])c(=NC([H])([H])[H])c1[H],0.16129685,0.18638961,0.0450222,1.43e-06,0.15399521,0.1764201,0.04255802,5.866e-05,0.15399521,0.1764201,0.04255802,5.866e-05,0.16112374,0.19517934,0.0569,0.0013
+[H]N([H])C(=O)C1([H])C([H])([H])C2([H])OC21[H],0.20599751,0.26629442,0.00063824,0.04599884,0.2023688,0.27490023,0.00081591,0.01699553,0.2023688,0.27490023,0.00081591,0.01699553,0.20388526,0.27448806,0.0004,0.0611
+[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=C([H])C2([H])C([H])=C([H])C1([H])OC2([H])[H],0.19005802,0.21866113,0.00302851,0.00069056,0.18660856,0.20599115,0.00123178,0.00073712,0.18660856,0.20599115,0.00123178,0.00073712,0.19611277,0.21036049,0.0019,0.0
+[H]C(=O)C(=O)C1(C([H])([H])[H])C([H])([H])C1([H])[H],0.10932019,0.16788132,0.00018956,0.00015186,0.09930169,0.1589161,7.524e-05,0.00020269,0.09930169,0.1589161,7.524e-05,0.00020269,0.10554406,0.16346835,0.0002,0.0002
+[H]N1C([H])([H])C12C([H])([H])OC([H])(C([H])([H])[H])C2([H])[H],0.25797574,0.26655271,0.00846993,0.00630195,0.26641032,0.27643989,0.00537415,0.0057731,0.26641032,0.27643989,0.00537415,0.0057731,0.2585021,0.27675549,0.0071,0.0067
+[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]N([H])C([H])(C#N)C([H])(N([H])[H])C([H])([H])C([H])([H])[H],0.24934487,0.2595645,0.03010573,0.0340375,0.24918181,0.25358482,0.01200725,0.02275713,0.24918181,0.25358482,0.01200725,0.02275713,0.24630133,0.25494109,0.0218,0.0302
+[H]C12OC3([H])C([H])(O1)C3([H])C2([H])[H],0.27007013,0.29146273,0.00519192,0.00263781,0.28058164,0.29956205,0.00235569,0.00829248,0.28058164,0.29956205,0.00235569,0.00829248,0.2766673,0.29451277,0.0023,0.0039
+[H]OC([H])(C([H])([H])[H])C1([H])C2([H])C([H])([H])C([H])([H])C21[H],0.26277181,0.28254067,0.01141153,0.01446651,0.27331935,0.28946187,0.00267539,0.00789959,0.27331935,0.28946187,0.00267539,0.00789959,0.26442977,0.28092287,0.0073,0.0098
+[H]Oc1c(F)nc([H])c([H])c1[H],0.18408058,0.23162324,0.07564924,0.12765568,0.19318269,0.20361785,0.08063103,0.00309751,0.19318269,0.20361785,0.08063103,0.00309751,0.19097522,0.21068388,0.089,0.0034
+[H]C1=C([H])C([H])([H])C([H])(C([H])([H])[H])OC([H])([H])C1([H])[H],0.24429748,0.26674709,0.06569566,0.00825983,0.22964606,0.2675388,0.04112694,0.00690419,0.22964606,0.2675388,0.04112694,0.00690419,0.24355615,0.26275033,0.1517,0.0072
+[H]C([H])([H])C#CC1([H])C([H])([H])OC1([H])[H],0.25733223,0.261474,1.949e-05,3.297e-05,0.23701385,0.24774665,5.28e-05,0.00404605,0.23701385,0.24774665,5.28e-05,0.00404605,0.23494579,0.24462923,0.0,0.0057
+[H]N=C([H])OC(=O)C#N,0.19355554,0.22095508,0.00026838,0.00200828,0.17734136,0.19797395,0.00022161,0.00065667,0.17734136,0.19797395,0.00022161,0.00065667,0.18561717,0.20991215,0.0001,0.0011
+[H]OC1([H])C([H])([H])N([H])C1([H])C#N,0.23872928,0.25937249,0.00044063,0.02329894,0.22985563,0.24886782,0.00088258,0.01173022,0.22985563,0.24886782,0.00088258,0.01173022,0.23529858,0.25636329,0.0006,0.0156
+[H]OC([H])([H])C1(C([H])([H])[H])N([H])C1(C([H])([H])[H])C([H])([H])[H],0.25155143,0.2635248,0.04880541,0.00084509,0.25561116,0.27592893,0.04308097,0.00297948,0.25561116,0.27592893,0.04308097,0.00297948,0.25560626,0.26212191,0.0419,0.0003
+[H]N1C([H])([H])C1([H])C(=O)C([H])([H])C#N,0.1744355,0.21767264,0.00010789,0.10796941,0.17091124,0.19870898,2.516e-05,0.07294022,0.17091124,0.19870898,2.516e-05,0.07294022,0.17119306,0.2165748,0.0,0.0924
+[H]C([H])([H])C(=O)C1([H])C([H])([H])C([H])([H])C1([H])[H],0.16648665,0.25726526,0.00027347,0.02575399,0.16241802,0.26662099,0.00020708,0.00058841,0.16241802,0.26662099,0.00020708,0.00058841,0.16347937,0.2708756,0.0002,0.0224
+[H]C1([H])OC2([H])C1([H])OC1([H])C([H])([H])C12[H],0.2560915,0.26399324,0.00569164,0.0018608,0.2681715,0.27317066,0.00441386,0.00597136,0.2681715,0.27317066,0.00441386,0.00597136,0.26648773,0.27238967,0.004,0.0023
+[H]C([H])([H])C1([H])C2([H])C3([H])C([H])([H])C2(C([H])([H])[H])C13[H],0.31182433,0.31391549,0.01127815,0.0056711,0.33022201,0.33089398,0.03383003,0.01062569,0.33022201,0.33089398,0.03383003,0.01062569,0.31410016,0.31903192,0.0265,0.0116
+[H]c1nn([H])c2c1C([H])([H])OC2([H])[H],0.23413194,0.26129645,0.08159375,0.03953807,0.23084421,0.24811696,0.09599394,0.0056761,0.23084421,0.24811696,0.09599394,0.0056761,0.23432472,0.24859449,0.1312,0.0018
+[H]C([H])([H])C#CC1([H])OC([H])([H])C([H])([H])C1([H])[H],0.26085254,0.26567006,0.00189381,0.00111295,0.23720431,0.24871546,0.00030032,0.00144846,0.23720431,0.24871546,0.00030032,0.00144846,0.23467752,0.24657327,0.0001,0.0005
+[H]C([H])([H])C([H])(C([H])([H])[H])C([H])([H])N1C([H])([H])C1([H])[H],0.25996313,0.27257529,0.05663683,0.01051098,0.27067524,0.28683893,0.04524053,0.02253934,0.27067524,0.28683893,0.04524053,0.02253934,0.2682517,0.27690249,0.0386,0.0124
+[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([H])([H])C1([H])C(=O)C([H])([H])C12C([H])([H])C2([H])[H],0.15978912,0.26097594,0.00010388,0.00674526,0.15551571,0.23908819,0.00014566,0.00404184,0.15551571,0.23908819,0.00014566,0.00404184,0.15600824,0.25671609,0.0001,0.0042
+[H]OC1([H])C([H])([H])OC1([H])C([H])([H])C([H])([H])C([H])([H])[H],0.2553191,0.26087194,0.00301753,0.0037295,0.26630461,0.27465384,0.00371887,0.00297005,0.26630461,0.27465384,0.00371887,0.00297005,0.25842861,0.26655388,0.0021,0.0024
+[H]C#CC1([H])C([H])(C([H])([H])[H])C([H])([H])C1([H])C([H])([H])[H],0.26163383,0.27099895,4.316e-05,0.0036383,0.24203033,0.25142695,9.26e-06,0.00420071,0.24203033,0.25142695,9.26e-06,0.00420071,0.23617689,0.24434259,0.0,0.0025
+[H]OC([H])(C([H])([H])[H])C1([H])C([H])([H])C2([H])N([H])C21[H],0.24177824,0.26002102,0.00934197,0.00413262,0.24979534,0.26870741,0.00607183,0.00614733,0.24979534,0.26870741,0.00607183,0.00614733,0.24243897,0.26205576,0.0068,0.0034
+[H]OC1([H])C([H])([H])N([H])C(=O)N([H])C1([H])[H],0.2478754,0.25374575,0.00911274,0.00087257,0.2464636,0.26098303,0.00202976,0.00157983,0.2464636,0.26098303,0.00202976,0.00157983,0.24677539,0.25374674,0.004,0.0012
+[H]C([H])([H])N1C([H])([H])C1([H])C([H])(C([H])([H])[H])C([H])([H])[H],0.25153598,0.26960746,0.0275585,0.01189124,0.25657471,0.27642924,0.01911118,0.01528755,0.25657471,0.27642924,0.01911118,0.01528755,0.25809786,0.27377512,0.0183,0.0156
+[H]OC([H])(C([H])=O)C([H])(OC([H])([H])[H])C([H])([H])[H],0.17393975,0.2408888,0.00013926,0.01459115,0.16942313,0.20332073,0.00016497,0.00672773,0.16942313,0.20332073,0.00016497,0.00672773,0.16922697,0.2286837,0.0001,0.011
+[H]Oc1c([H])c([H])n([H])c1C([H])([H])O[H],0.21214634,0.2160857,0.147464,0.00623444,0.21513202,0.22558323,0.19327807,0.00028955,0.21513202,0.22558323,0.19327807,0.00028955,0.20768881,0.21263527,0.1699,0.0189
+[H]C(=NC([H])([H])C([H])([H])[H])OC([H])([H])C([H])([H])C([H])([H])[H],0.22383054,0.26248453,0.00151007,0.20748384,0.21497443,0.26445197,0.00150821,0.29987265,0.21497443,0.26445197,0.00150821,0.29987265,0.21548702,0.26022932,0.0011,0.3153
+[H]OC([H])([H])C([H])([H])C1(C([H])([H])[H])N(C([H])([H])[H])C1([H])[H],0.24899968,0.2642984,0.00608043,0.01616522,0.25681361,0.27219618,0.00536468,0.01025576,0.25681361,0.27219618,0.00536468,0.01025576,0.25588923,0.26339711,0.0056,0.0081
+[H]C1=NC2([H])C([H])([H])C([H])([H])C([H])(O1)C2([H])[H],0.22489955,0.2542805,0.00396138,0.08117202,0.2152266,0.25580641,0.00332434,0.0748005,0.2152266,0.25580641,0.00332434,0.0748005,0.21784265,0.2545001,0.003,0.0809
+[H]N([H])C(=O)C1([H])C2([H])OC1([H])C2([H])[H],0.20175592,0.23325309,0.00040394,0.00038127,0.20074586,0.23042503,0.00070614,0.00057467,0.20074586,0.23042503,0.00070614,0.00057467,0.20224256,0.25167408,0.0003,0.0007
+[H]N(C([H])([H])C#N)C1([H])C([H])([H])OC1([H])[H],0.24182147,0.257622,0.00074538,0.00122529,0.230954,0.25654847,0.0008354,0.00922549,0.230954,0.25654847,0.0008354,0.00922549,0.23877139,0.26314354,0.0003,0.0011
+[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]C(=O)C1(C([H])=O)C([H])([H])C1([H])C([H])([H])[H],0.15543263,0.16395126,2.5e-05,0.00019363,0.15307657,0.16006585,3.477e-05,0.00017754,0.15307657,0.16006585,3.477e-05,0.00017754,0.15488371,0.16051738,0.0,0.0002
+[H]OC1([H])C2([H])C3([H])C([H])([H])C3([H])C12[H],0.22856712,0.23544106,0.00832251,0.00179306,0.2364682,0.242833,0.00395508,0.00092055,0.2364682,0.242833,0.00395508,0.00092055,0.22946646,0.23573222,0.0059,0.0012
+[H]C1([H])OC2([H])C([H])([H])C([H])([H])OC2([H])C1([H])[H],0.26658961,0.27062627,0.01657378,0.02495812,0.27519501,0.28162144,0.01701067,0.02842923,0.27519501,0.28162144,0.01701067,0.02842923,0.27571916,0.2807575,0.0139,0.0224
+[H]N=C([H])OC12C([H])([H])C([H])([H])C1([H])C2([H])[H],0.2368936,0.2716214,0.00261124,0.26776512,0.22909333,0.26310546,0.0018806,0.00694339,0.22909333,0.26310546,0.0018806,0.00694339,0.22930109,0.27091603,0.0016,0.2379
+[H]C(=O)C1([H])C([H])([H])C([H])([H])C12C([H])([H])C2([H])[H],0.15829557,0.26204491,5.474e-05,0.02366018,0.15227821,0.23062699,8.46e-05,0.00637691,0.15227821,0.23062699,8.46e-05,0.00637691,0.15371508,0.25020411,0.0,0.0078
+[H]N1C2([H])C(=O)C1(C([H])([H])C([H])([H])[H])C2([H])[H],0.18883455,0.23086225,7.393e-05,0.0014438,0.18283741,0.21160106,5.271e-05,0.00061547,0.18283741,0.21160106,5.271e-05,0.00061547,0.18214803,0.22798546,0.0,0.0015
+[H]C(=O)C([H])([H])C([H])(C(=O)C([H])([H])[H])C([H])([H])[H],0.16283917,0.16881057,0.00017579,0.00020189,0.15742127,0.16493547,0.0001534,0.0001733,0.15742127,0.16493547,0.0001534,0.0001733,0.15762521,0.16544179,0.0001,0.0001
+[H]C#CC1([H])N([H])C1([H])[H],0.24548307,0.26246943,0.01639424,0.09393135,0.226906,0.24255173,0.00829351,0.05935124,0.226906,0.24255173,0.00829351,0.05935124,0.22433258,0.23961663,0.0076,0.0307
+[H]c1c(C([H])([H])[H])nn([H])c1N([H])[H],0.21478749,0.23872015,0.01160827,0.08642409,0.22443389,0.24166464,0.03366051,0.11191488,0.22443389,0.24166464,0.03366051,0.11191488,0.21030536,0.23640841,0.0117,0.1537
+[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])OC([H])([H])C1([H])[H],0.26350341,0.27255765,0.00655116,0.01432278,0.27900905,0.29018471,0.01027904,0.01073541,0.27900905,0.29018471,0.01027904,0.01073541,0.27144889,0.28358719,0.0037,0.0148
+[H]N=c1nc([H])c(F)c([H])o1,0.14326686,0.16216109,0.07526887,0.00272572,0.13969169,0.15553835,0.06099459,0.00200124,0.13969169,0.15553835,0.06099459,0.00200124,0.14483644,0.16204248,0.0744,0.0024
+[H]ON=C1C([H])([H])C([H])(C([H])=O)C1([H])[H],0.16128686,0.22630364,3.108e-05,0.0046275,0.15538044,0.20866771,1.699e-05,1.967e-05,0.15538044,0.20866771,1.699e-05,1.967e-05,0.15615156,0.22271929,0.0,0.0035
+[H]C1([H])N(C2([H])C3([H])C([H])([H])C2([H])C3([H])[H])C1([H])[H],0.24868933,0.26281975,0.03315278,0.00540821,0.26535554,0.27547201,0.01546196,0.00774002,0.26535554,0.27547201,0.01546196,0.00774002,0.26024035,0.26849057,0.0185,0.0116
+[H]N1C2([H])C([H])([H])C3(C([H])([H])[H])OC2([H])C13[H],0.24264291,0.26238095,0.00543271,0.00692466,0.26051249,0.2783643,0.003591,0.0104556,0.26051249,0.2783643,0.003591,0.0104556,0.24756183,0.27468651,0.0048,0.0058
+[H]C#CC([H])(C#C[H])OC([H])([H])[H],0.2558091,0.25936889,0.00248759,0.00452788,0.23022728,0.23297785,0.00115075,0.00615219,0.23022728,0.23297785,0.00115075,0.00615219,0.22933049,0.23126718,0.002,0.0023
+[H]N1C(=O)C2([H])N(C([H])([H])[H])C([H])([H])C12[H],0.19154062,0.23137065,0.01991377,0.0111386,0.18687838,0.2317444,0.01659685,0.01099719,0.18687838,0.2317444,0.01659685,0.01099719,0.19117367,0.23344641,0.0111,0.007
+[H]c1nn([H])c2c1c([H])nn2[H],0.22220305,0.23512222,0.13316343,6.5e-07,0.22147155,0.22746017,0.08290802,0.12938929,0.22147155,0.22746017,0.08290802,0.12938929,0.22480665,0.22522559,0.0915,0.1663
+[H]OC1([H])C([H])([H])C2(C([H])([H])[H])C([H])([H])OC12[H],0.24401173,0.25508586,0.00254957,0.00302832,0.25617003,0.26724505,0.00145865,0.00220651,0.25617003,0.26724505,0.00145865,0.00220651,0.25289048,0.25522406,0.0008,0.0021
+[H]N=C1OC([H])([H])C([H])([H])C([H])(C([H])([H])[H])C1([H])[H],0.23911425,0.26713144,0.02345412,0.138209,0.23223549,0.26793788,0.01182117,0.09346534,0.23223549,0.26793788,0.01182117,0.09346534,0.23444967,0.26785481,0.0115,0.1465
+[H]OC([H])([H])C1([H])N(C([H])=O)C1([H])[H],0.20000428,0.25472057,0.00582897,0.17120433,0.19611933,0.26279963,0.00406236,0.15640754,0.19611933,0.26279963,0.00406236,0.15640754,0.19553214,0.25833673,0.004,0.146
+[H]N1C2([H])C([H])([H])C1(C#N)C2([H])[H],0.25150208,0.26952121,0.01341142,0.01661326,0.22981754,0.24691067,0.0039913,0.00577268,0.22981754,0.24691067,0.0039913,0.00577268,0.24483503,0.26560207,0.0071,0.0059
+[H]C(=O)C1([H])N([H])C1([H])C([H])=O,0.16018034,0.16070407,0.00038892,6.62e-05,0.15162466,0.15411552,0.00018189,0.00034831,0.15162466,0.15411552,0.00018189,0.00034831,0.15439127,0.1553982,0.0003,0.0001
+[H]C1([H])OC12C1([H])C3([H])C([H])([H])C1([H])C32[H],0.28096166,0.28772938,0.00645278,0.00187156,0.30715743,0.31427652,0.00012551,0.00324272,0.30715743,0.31427652,0.00012551,0.00324272,0.2898456,0.30530972,0.0023,0.0034
+[H]C([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C12OC2([H])[H],0.27667304,0.27945,0.000621,0.00581811,0.28004576,0.29597307,0.00208998,0.00296836,0.28004576,0.29597307,0.00208998,0.00296836,0.28391426,0.2953727,0.0011,0.0051
+[H]C(=O)C1(C([H])([H])[H])N=C([H])OC1([H])[H],0.1630441,0.24162813,0.00170705,0.00652866,0.15657948,0.20831703,0.0025606,0.02112382,0.15657948,0.20831703,0.0025606,0.02112382,0.15784938,0.22728355,0.0013,0.0438
+[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]OC([H])(C([H])([H])[H])C([H])([H])OC([H])([H])[H],0.27624895,0.28726544,0.02606054,0.02996166,0.28976874,0.29045918,0.01487231,0.04815538,0.28976874,0.29045918,0.01487231,0.04815538,0.27969177,0.28636544,0.0238,0.0223
+[H]N=C(N([H])C([H])=O)C([H])([H])OC([H])([H])[H],0.18719269,0.22840488,0.00382631,0.00529332,0.17794857,0.21720744,0.00375945,0.00194757,0.17794857,0.21720744,0.00375945,0.00194757,0.18250082,0.22104719,0.0035,0.0024
+[H]OC1(C([H])([H])[H])C([H])([H])C1([H])C#N,0.27287334,0.28881319,0.00489384,0.01752813,0.26319733,0.2734166,0.00267616,0.01005783,0.26319733,0.2734166,0.00267616,0.01005783,0.26175442,0.26972902,0.0022,0.0044
+[H]C#CC1(C([H])([H])[H])OC([H])([H])C([H])([H])O1,0.26459229,0.27792878,0.00036445,6.415e-05,0.24441754,0.25474655,9.813e-05,0.00872711,0.24441754,0.25474655,9.813e-05,0.00872711,0.23960928,0.24894728,0.0,0.0029
+[H]OC([H])([H])C12C([H])([H])N3C([H])([H])C1([H])C32[H],0.24283276,0.24821595,0.00113564,0.01339623,0.2585375,0.26217494,0.00462609,0.00409728,0.2585375,0.26217494,0.00462609,0.00409728,0.25254504,0.25842493,0.0029,0.0126
+[H]ON=C1C([H])([H])C([H])(OC([H])([H])[H])C1([H])[H],0.22731881,0.24616845,0.00440391,0.23162731,0.21791324,0.23699121,0.00415045,0.02555761,0.21791324,0.23699121,0.00415045,0.02555761,0.22367844,0.24806162,0.0036,0.2277
+[H]C([H])([H])OC1([H])C([H])([H])OC([H])([H])C([H])([H])C1([H])[H],0.26738045,0.27203386,0.0098114,0.02672903,0.27445394,0.28090931,0.01580144,0.02329864,0.27445394,0.28090931,0.01580144,0.02329864,0.27403972,0.2793794,0.0123,0.0197
+[H]OC(C([H])=O)(C([H])=O)C([H])([H])C([H])([H])[H],0.14389308,0.1586242,0.00346992,0.00067328,0.137401,0.15206193,0.00499388,0.00082394,0.137401,0.15206193,0.00499388,0.00082394,0.13977973,0.15341006,0.0024,0.0005
+[H]OC([H])([H])C([H])([H])C12C([H])([H])OC1([H])C2([H])[H],0.24695877,0.26535287,0.00383924,0.00130065,0.26049691,0.28001433,0.00333447,0.001735,0.26049691,0.28001433,0.00333447,0.001735,0.25472427,0.26470539,0.0037,0.0002
+[H]C12N3C1([H])C1(C#N)C3([H])C21[H],0.20273151,0.21813616,0.00052369,0.03184316,0.19935007,0.21298053,0.00018042,0.03034833,0.19935007,0.21298053,0.00018042,0.03034833,0.20444385,0.21914358,0.0004,0.0289
+[H]OC([H])([H])C(=O)C([H])([H])C([H])=O,0.16056888,0.16989725,0.00251443,0.00047737,0.15441539,0.16509363,0.00361264,0.00057999,0.15441539,0.16509363,0.00361264,0.00057999,0.15582449,0.16571373,0.0015,0.0005
+[H]c1nonnc1=NC([H])([H])[H],0.12665451,0.14897083,0.00329915,0.00164146,0.11432571,0.13990051,0.00318901,0.00119503,0.11432571,0.13990051,0.00318901,0.00119503,0.12275745,0.15153952,0.0033,0.0015
+[H]OC([H])([H])C([H])(C#CC([H])([H])[H])O[H],0.25508757,0.27366087,0.00031891,0.01874436,0.22987657,0.24864742,0.00104617,0.00873838,0.22987657,0.24864742,0.00104617,0.00873838,0.228669,0.24568394,0.0003,0.0097
+[H]OC1([H])C([H])(C#N)C1(N([H])[H])C([H])([H])[H],0.25975297,0.27158031,0.04589862,0.02021459,0.24770456,0.25423667,0.00508119,0.06562419,0.24770456,0.25423667,0.00508119,0.06562419,0.25228044,0.25888797,0.0144,0.022
+[H]OC([H])([H])C1(C([H])([H])C([H])([H])[H])C([H])([H])C1([H])C([H])([H])[H],0.2621071,0.29251624,0.00182627,0.02512011,0.27426414,0.29478206,0.00483539,0.02421676,0.27426414,0.29478206,0.00483539,0.02421676,0.26046084,0.29056222,0.0015,0.0214
+[H]OC([H])([H])C([H])(C([H])([H])[H])C([H])(C#N)C([H])([H])[H],0.26967466,0.31352192,0.00120059,0.00128975,0.27871395,0.2850927,0.0005926,0.00015799,0.27871395,0.2850927,0.0005926,0.00015799,0.26710145,0.28123156,0.0005,0.0002
+[H]N=c1onc([H])c([H])c1[H],0.15832373,0.16565692,0.04610474,0.0008002,0.14955598,0.15366301,0.04805717,0.00028945,0.14955598,0.15366301,0.04805717,0.00028945,0.1568204,0.17018245,0.0671,0.0009
+[H]C1([H])OC2([H])C([H])([H])C3([H])C([H])(C1([H])[H])C23[H],0.26570587,0.27433492,0.00676311,0.0165454,0.27530338,0.28800759,0.00300968,0.01479077,0.27530338,0.28800759,0.00300968,0.01479077,0.27690249,0.28306903,0.0032,0.0027
+[H]C#CC1([H])C([H])([H])C1([H])C([H])(C([H])([H])[H])C([H])([H])[H],0.25189728,0.26851224,0.00080838,0.03952105,0.23293502,0.24837034,0.00072765,0.02308776,0.23293502,0.24837034,0.00072765,0.02308776,0.22731663,0.24186201,0.0004,0.0207
+[H]C([H])([H])N(C([H])([H])[H])C1([H])C(=O)OC1([H])[H],0.19849926,0.24046714,0.00319607,0.00736081,0.18453642,0.23689208,0.00438776,0.00047448,0.18453642,0.23689208,0.00438776,0.00047448,0.19365792,0.24039204,0.0025,0.0018
+[H]C([H])([H])C1([H])C(=O)C([H])([H])C1([H])C#N,0.16246802,0.2650048,0.0001746,0.01527331,0.15766289,0.25532117,0.00022319,0.00038944,0.15766289,0.25532117,0.00022319,0.00038944,0.15832712,0.26874414,0.0002,0.003
+[H]OC1([H])C([H])=C([H])C2([H])C([H])([H])C([H])([H])C12[H],0.2385708,0.26358653,0.0358943,0.15288197,0.22732765,0.25111185,0.02962437,0.12925216,0.22732765,0.25111185,0.02962437,0.12925216,0.23633859,0.25522039,0.0854,0.1128
+[H]C#CC([H])(OC([H])=O)C([H])([H])C([H])([H])[H],0.21546208,0.26267094,0.00125205,0.00045933,0.20922898,0.23930176,0.00151507,0.00043693,0.20922898,0.23930176,0.00151507,0.00043693,0.20799751,0.23403073,0.0012,0.0003
+[H]c1c(C([H])([H])C#N)nnn1[H],0.22557486,0.2378022,0.00888315,0.05081237,0.21312119,0.24604081,0.01018133,0.05487469,0.21312119,0.24604081,0.01018133,0.05487469,0.21719954,0.24065663,0.0094,0.0791
+[H]OC([H])([H])C([H])([H])OC(=O)C([H])([H])C([H])([H])[H],0.22456534,0.28574467,0.00083988,0.00969327,0.21882277,0.26641475,0.00118372,0.00065258,0.21882277,0.26641475,0.00118372,0.00065258,0.21902965,0.28260231,0.0008,0.0065
+[H]c1noc(C2([H])OC2([H])[H])c1[H],0.2326626,0.23852654,0.23962411,0.00708375,0.21928001,0.23014074,0.06800455,0.2169589,0.21928001,0.23014074,0.06800455,0.2169589,0.2232595,0.23718015,0.2606,0.0115
+[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([H])([H])C([H])([H])C12C([H])([H])N(C1([H])[H])C2([H])[H],0.23848772,0.25143754,0.03302626,0.00720375,0.25791421,0.27347862,0.00862036,0.00671828,0.25791421,0.27347862,0.00862036,0.00671828,0.25078475,0.26323542,0.0281,0.0019
+[H]C#CC1([H])C(=O)C2([H])N1C2([H])[H],0.16817035,0.22033219,0.00388851,0.06450175,0.16039902,0.21180934,0.00294195,0.04001886,0.16039902,0.21180934,0.00294195,0.04001886,0.16323683,0.2176589,0.002,0.0113
+[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]C1=C([H])C([H])([H])C([H])=C([H])C([H])([H])C1=O,0.14137511,0.21969429,0.00229527,0.00092093,0.13244172,0.18872934,0.00207448,0.0026655,0.13244172,0.18872934,0.00207448,0.0026655,0.14136363,0.20640259,0.002,0.0005
+[H]OC(C#N)(C#CC([H])([H])[H])C([H])([H])[H],0.25833347,0.26972916,0.00146146,0.02907206,0.22879725,0.24068538,0.0007056,0.01351426,0.22879725,0.24068538,0.0007056,0.01351426,0.22937091,0.24140264,0.0007,0.0095
+[H]N1C([H])([H])C([H])([H])C1([H])C#N,0.23972243,0.26083677,0.01855628,0.01274002,0.22974758,0.24616501,0.02096068,0.00436609,0.22974758,0.24616501,0.02096068,0.00436609,0.23597477,0.25832203,0.0177,0.0066
+[H]OC([H])([H])C1([H])OC1([H])C([H])([H])[H],0.28068838,0.29521187,0.00200215,0.05887344,0.29109951,0.30557285,0.0005135,0.02390977,0.29109951,0.30557285,0.0005135,0.02390977,0.279203,0.30087408,0.0032,0.0283
+[H]c1nnnn1C([H])([H])C#N,0.22008214,0.23843975,8.3e-06,0.00802385,0.20975092,0.22658511,0.0005593,0.00935893,0.20975092,0.22658511,0.0005593,0.00935893,0.22142204,0.23224104,0.0015,0.0092
+[H]c1nnc([H])c(C([H])([H])[H])c1C([H])([H])[H],0.14229685,0.1975566,0.00508318,0.01169358,0.13290778,0.15467678,0.00503249,0.0,0.13290778,0.15467678,0.00503249,0.0,0.14452775,0.16866838,0.0051,0.0
+[H]c1c(C([H])([H])[H])c(C([H])([H])[H])c([H])n1C([H])([H])[H],0.23809059,0.24052405,0.11622571,0.00101014,0.23225622,0.23625367,0.05612959,0.08264678,0.23225622,0.23625367,0.05612959,0.08264678,0.22588708,0.22878293,0.1027,0.0602
+[H]OC([H])([H])C([H])([H])C([H])([H])OC(=O)N([H])[H],0.26556161,0.26864595,0.00054725,0.00057246,0.26044244,0.2805642,0.00030342,0.00120021,0.26044244,0.2805642,0.00030342,0.00120021,0.25884755,0.26504348,0.0005,0.0001
+[H]N([H])C1([H])C([H])([H])C2([H])N([H])C12C#N,0.23794705,0.24149622,0.00324332,0.04022863,0.21975694,0.22251361,0.00979316,0.0283109,0.21975694,0.22251361,0.00979316,0.0283109,0.22850363,0.23615116,0.0036,0.0412
+[H]OC1([H])C([H])=C([H])C2([H])C([H])([H])C12C([H])([H])[H],0.2260213,0.25170881,0.04591529,0.06547145,0.21526248,0.23903859,0.03605016,0.06052577,0.21526248,0.23903859,0.03605016,0.06052577,0.21992634,0.24930375,0.071,0.0481
+[H]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]OC12C3([H])OC1([H])C2([H])C([H])([H])C3([H])[H],0.23732809,0.24826343,0.00891914,0.00802368,0.25232603,0.26418305,0.00286917,0.00992055,0.25232603,0.26418305,0.00286917,0.00992055,0.24307841,0.25621262,0.0048,0.0052
+[H]C(=O)C1([H])C([H])([H])C1(C([H])=O)C([H])([H])[H],0.16264095,0.16741076,0.00088093,0.00033322,0.15513881,0.16072852,0.00137869,0.00051427,0.15513881,0.16072852,0.00137869,0.00051427,0.15761786,0.1622446,0.0004,0.0002
+[H]C([H])([H])C1([H])C2([H])C([H])([H])C([H])([H])C1([H])C([H])([H])C2([H])[H],0.30606294,0.30979763,0.00270993,0.00105588,0.3111191,0.31473113,0.00103489,0.00210028,0.3111191,0.31473113,0.00103489,0.00210028,0.30618068,0.30886338,0.0023,0.0025
+[H]N=C1OC2([H])C([H])([H])C2(O[H])C1([H])[H],0.24671133,0.25635915,0.01216838,0.14956745,0.23844354,0.25665119,0.0069549,0.09774107,0.23844354,0.25665119,0.0069549,0.09774107,0.24033324,0.25918197,0.0057,0.1417
+[H]C([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],0.31230129,0.32971488,0.01019164,0.01476531,0.31728914,0.32851686,0.00569289,0.00343087,0.31728914,0.32851686,0.00569289,0.00343087,0.31242071,0.32358516,0.007,0.0029
+[H]C([H])([H])OC([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H],0.271225,0.30359516,0.01672217,0.039303,0.28247103,0.30908674,0.01498721,0.02978862,0.28247103,0.30908674,0.01498721,0.02978862,0.27950802,0.30949179,0.0155,0.0218
+[H]OC([H])([H])C1(OC([H])([H])[H])C([H])([H])C1([H])[H],0.277826,0.29102778,0.00161072,0.00820359,0.28316084,0.30028191,0.00403097,0.00114094,0.28316084,0.30028191,0.00403097,0.00114094,0.27811889,0.29390273,0.0017,0.0025
+[H]OC12C(=O)C([H])([H])C1([H])N([H])C2([H])[H],0.15723657,0.19586667,0.0007203,0.02268945,0.15152784,0.17589817,0.0012688,0.01091306,0.15152784,0.17589817,0.0012688,0.01091306,0.15494986,0.19628182,0.0005,0.0186
+[H]C1([H])OC([H])([H])C([H])([H])C2(C1([H])[H])C([H])([H])C2([H])[H],0.26916188,0.28439741,0.00329997,0.05052074,0.27997387,0.29778506,0.00022862,0.04974821,0.27997387,0.29778506,0.00022862,0.04974821,0.27732511,0.29040419,0.0011,0.0461
+[H]C1([H])N2C([H])([H])C2([H])C2([H])OC12[H],0.24755976,0.26857744,0.0143963,0.02879529,0.24750858,0.27845977,0.00971838,0.01920561,0.24750858,0.27845977,0.00971838,0.01920561,0.2534895,0.27671875,0.013,0.0175
+[H]N1C(=O)C2([H])C3([H])C([H])([H])C2([H])C13[H],0.19832472,0.23193319,0.0019179,0.07398237,0.19437548,0.23755026,0.00116965,0.04240449,0.19437548,0.23755026,0.00116965,0.04240449,0.19624875,0.23910214,0.001,0.0521
+[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]OC1([H])C([H])(C([H])([H])[H])C([H])(O[H])C1([H])C([H])([H])[H],0.25259117,0.25731548,0.0,0.00831749,0.25514957,0.25893363,7e-08,0.0033576,0.25514957,0.25893363,7e-08,0.0033576,0.25614647,0.25826691,0.0,0.005
+[H]N=C([H])OC(=O)C([H])([H])N([H])C([H])([H])[H],0.20713168,0.22951135,9.933e-05,0.00323819,0.17811759,0.20889271,0.00060967,0.00057068,0.17811759,0.20889271,0.00060967,0.00057068,0.19791349,0.2192722,0.0003,0.0016
+[H]C([H])([H])C12OC([H])(C1=O)C2([H])C([H])([H])[H],0.18573364,0.21312092,3.927e-05,0.02096426,0.17910112,0.21499145,9.43e-06,0.00513048,0.17910112,0.21499145,9.43e-06,0.00513048,0.17799903,0.22535421,0.0,0.0054
+[H]C(=Nc1onnc1[H])N([H])[H],0.18329696,0.19582789,0.52959532,0.00314074,0.18125284,0.18276378,0.00255494,0.45883422,0.18125284,0.18276378,0.00255494,0.45883422,0.18077728,0.19100462,0.4548,0.003
+[H]C1([H])OC([H])([H])C([H])(C([H])([H])C([H])([H])[H])C([H])([H])O1,0.28649079,0.30016169,0.00312082,0.03726984,0.29571345,0.30490016,0.00657576,0.0182864,0.29571345,0.30490016,0.00657576,0.0182864,0.29592762,0.3063975,0.0047,0.0368
+[H]C#CC12C([H])([H])C([H])([H])C1(C([H])([H])[H])C2([H])[H],0.23687001,0.25467398,0.0123564,0.08351275,0.22016597,0.23695903,0.00796868,0.04057808,0.22016597,0.23695903,0.00796868,0.04057808,0.21622568,0.23253503,0.0068,0.0376
+[H]c1c(C([H])([H])[H])c([H])n([H])c1C#N,0.20583242,0.23100625,0.24274037,7.812e-05,0.20359765,0.2119479,0.29625903,4.257e-05,0.20359765,0.2119479,0.29625903,4.257e-05,0.20064397,0.21528122,0.3316,0.0
+[H]C(=O)C1([H])C([H])([H])C([H])(C([H])=O)C1([H])[H],0.15737764,0.16159073,4.847e-05,6.589e-05,0.15080075,0.15552901,3.236e-05,4.535e-05,0.15080075,0.15552901,3.236e-05,4.535e-05,0.1527596,0.1564088,0.0,0.0001
+[H]C1=C([H])C([H])=C([H])C([H])([H])C([H])=C1[H],0.18101375,0.19479064,0.11532685,0.00753817,0.16834446,0.18941201,0.09334421,0.00769903,0.16834446,0.18941201,0.09334421,0.00769903,0.16866103,0.19528224,0.0949,0.0088
+[H]C([H])([H])C12C([H])([H])C([H])(C1([H])[H])C21OC1([H])[H],0.27724587,0.28225449,0.00547434,0.00310586,0.29784239,0.3027159,0.00112609,0.00682729,0.29784239,0.3027159,0.00112609,0.00682729,0.28471172,0.29873159,0.0024,0.0061
+[H]OC([H])(C#CC([H])([H])[H])C(=O)C([H])([H])[H],0.17722315,0.2497597,0.00239284,0.00521147,0.16930434,0.20720678,0.00567473,0.00074336,0.16930434,0.20720678,0.00567473,0.00074336,0.17238741,0.22530644,0.003,0.0012
+[H]C1([H])OC2([H])C([H])([H])C([H])([H])C2(C([H])([H])[H])O1,0.27908816,0.28594928,0.00175781,0.02018475,0.28643089,0.28856936,0.00052856,0.00507266,0.28643089,0.28856936,0.00052856,0.00507266,0.2872217,0.29244011,0.0018,0.0028
+[H]C#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
+[H]N=C1C([H])=C([H])C(=O)N1C([H])([H])[H],0.15210644,0.15824615,0.00011288,0.08753482,0.14317853,0.15380996,2.353e-05,0.03702995,0.14317853,0.15380996,2.353e-05,0.03702995,0.15723199,0.1619947,0.0001,0.0387
+[H]N1C([H])([H])C(=O)C2(N([H])C2([H])[H])C1([H])[H],0.15024896,0.21022856,0.00128693,0.0335247,0.14220256,0.19430081,0.00162041,0.01189108,0.14220256,0.19430081,0.00162041,0.01189108,0.14884212,0.21031271,0.0008,0.0221
+[H]C1=C([H])C2([H])C([H])([H])OC2([H])C1([H])[H],0.24797767,0.26886962,0.01467962,0.0111872,0.23158589,0.25926924,0.00914069,0.23012159,0.23158589,0.25926924,0.00914069,0.23012159,0.25358872,0.2587373,0.1898,0.0549
+[H]OC12C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])C2([H])[H],0.26300309,0.28800391,0.00533149,0.03433969,0.27838541,0.28848287,0.00224056,0.00851301,0.27838541,0.28848287,0.00224056,0.00851301,0.26244531,0.28843443,0.0029,0.0468
+[H]C#CC1([H])OC([H])([H])C1([H])C([H])([H])C([H])([H])[H],0.24175762,0.25333352,0.01151252,0.00087003,0.22748683,0.23734915,0.00593355,0.00403617,0.22748683,0.23734915,0.00593355,0.00403617,0.22424806,0.24098738,0.0024,0.0076
+[H]OC12C([H])([H])C1([H])C(=O)C2([H])C([H])([H])[H],0.16799651,0.21959948,0.00016599,0.06742468,0.1628341,0.21168753,0.00011398,0.04954315,0.1628341,0.21168753,0.00011398,0.04954315,0.16425111,0.21820647,0.0001,0.0546
+[H]N=c1oc([H])c([H])c([H])c1F,0.16845536,0.20834142,0.1441186,0.00214506,0.16000566,0.1936486,0.11690957,0.00210366,0.16000566,0.1936486,0.11690957,0.00210366,0.1604402,0.20919186,0.1368,0.0021
+[H]C1([H])OC([H])([H])C2(OC2([H])[H])C1=O,0.14779342,0.22483062,0.00022957,0.01342033,0.14255878,0.2030196,0.00025536,0.01705708,0.14255878,0.2030196,0.00025536,0.01705708,0.14613737,0.22510799,0.0001,0.0208
+[H]N1C([H])(C#N)C2(C([H])([H])[H])C([H])([H])C12[H],0.22114707,0.23761422,0.00284705,0.0043389,0.21277932,0.23204056,0.00149602,0.00296375,0.21277932,0.23204056,0.00149602,0.00296375,0.22006231,0.23863542,0.0022,0.0032
+[H]OC1([H])C([H])(C#N)C2([H])OC12[H],0.27094696,0.28438449,0.03588019,0.01701701,0.26274775,0.26813974,0.05186083,0.00314481,0.26274775,0.26813974,0.05186083,0.00314481,0.26963715,0.27233455,0.0105,0.0296
+[H]C([H])([H])C12C3([H])OC1([H])C([H])([H])C2([H])C3([H])[H],0.25079556,0.26037954,0.00167177,0.00504061,0.26638071,0.27649877,0.00058869,0.00611008,0.26638071,0.27649877,0.00058869,0.00611008,0.26286792,0.27535167,0.0009,0.0097
+[H]C#CC([H])(C([H])([H])[H])C1([H])N(C([H])([H])[H])C1([H])[H],0.24905203,0.26967044,0.03267095,0.00042503,0.24268235,0.24858924,0.01093121,0.00033083,0.24268235,0.24858924,0.01093121,0.00033083,0.24207516,0.25105302,0.0003,0.0016
+[H]C1([H])OC(=O)N(C([H])([H])[H])C1=O,0.20688536,0.25499578,0.00112316,0.00010221,0.19943985,0.24275746,0.00125182,2.363e-05,0.19943985,0.24275746,0.00125182,2.363e-05,0.20300695,0.24875251,0.001,0.0
+[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]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]OC([H])([H])C1([H])C(=O)OC([H])([H])C1([H])[H],0.21871605,0.27569589,0.00055519,0.00224723,0.2136133,0.23683593,0.00107798,0.00281427,0.2136133,0.23683593,0.00107798,0.00281427,0.21424857,0.26418355,0.0006,0.0024
+[H]OC1([H])C([H])([H])C(=O)C1([H])[H],0.16184681,0.25773708,6.432e-05,0.00323296,0.15707057,0.22857673,8.581e-05,0.00164596,0.15707057,0.22857673,8.581e-05,0.00164596,0.15787878,0.25195337,0.0001,0.0029
+[H]OC1([H])C([H])([H])C12C([H])([H])C(=O)C2([H])[H],0.16189481,0.26017276,1.332e-05,0.00344582,0.15761191,0.22702147,5.62e-06,0.00130269,0.15761191,0.22702147,5.62e-06,0.00130269,0.15779425,0.25644414,0.0,0.0027
+[H]C(=O)C([H])([H])N=C1OC([H])([H])C1([H])[H],0.16168576,0.23982823,0.00012044,0.00565076,0.15669485,0.22146629,0.00013964,0.00384262,0.15669485,0.22146629,0.00013964,0.00384262,0.15659623,0.2304146,0.0001,0.0044
+[H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],0.26865271,0.30299467,0.03900163,0.00012595,0.28397966,0.30120997,0.05005077,0.00140956,0.28397966,0.30120997,0.05005077,0.00140956,0.27506135,0.30588668,0.0392,0.0001
+[H]C#CC([H])([H])C([H])(C([H])([H])[H])C1([H])OC1([H])[H],0.27042964,0.28263493,6.721e-05,0.00678594,0.24901424,0.26038473,6.719e-05,0.00619995,0.24901424,0.26038473,6.719e-05,0.00619995,0.24200166,0.25183578,0.0001,0.003
+[H]C1([H])C2([H])OC3([H])C1([H])OC23[H],0.2484523,0.2658828,0.00185835,0.00125681,0.26945352,0.28533697,0.00827683,0.00129213,0.26945352,0.28533697,0.00827683,0.00129213,0.26224686,0.27693189,0.0018,0.0003
+[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]C([H])([H])C#CC([H])([H])C([H])([H])[H],0.26999831,0.28103641,6.069e-05,0.00865079,0.24376394,0.25419408,4.22e-06,0.00337098,0.24376394,0.25419408,4.22e-06,0.00337098,0.2411895,0.25010856,0.0,0.0028
+[H]C([H])([H])C#CC1([H])C([H])([H])C([H])(C([H])([H])[H])C1([H])[H],0.2624665,0.27287378,0.00012458,0.00823389,0.23786943,0.24791941,9.588e-05,0.00469642,0.23786943,0.24791941,9.588e-05,0.00469642,0.23605562,0.2448681,0.0,0.0047
+[H]C1([H])OC1([H])C#CC1([H])C([H])([H])C1([H])[H],0.24607989,0.25179478,0.00054146,0.12167213,0.22293025,0.22949728,5.993e-05,0.06945992,0.22293025,0.22949728,5.993e-05,0.06945992,0.22227829,0.22815819,0.0003,0.0606
+[H]N=c1nc(C([H])([H])[H])nc([H])o1,0.16114786,0.17619933,0.00332955,0.05231522,0.15367331,0.16774023,0.0026362,0.04136001,0.15367331,0.16774023,0.0026362,0.04136001,0.16190283,0.17658051,0.0027,0.0574
+[H]N1C([H])(C([H])([H])[H])C(=O)C1([H])C([H])([H])C([H])([H])[H],0.16058807,0.19946663,0.0002332,0.00071316,0.15552163,0.18358896,0.00035288,0.00098697,0.15552163,0.18358896,0.00035288,0.00098697,0.15619198,0.20016255,0.0003,0.0012
+[H]c1c2onnc2nn1[H],0.16003247,0.2116912,0.08058232,0.15623664,0.16913502,0.19564034,0.05036497,0.00614093,0.16913502,0.19564034,0.05036497,0.00614093,0.17208974,0.19740635,0.066,0.0058
+[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]OC12C3=NC([H])([H])C1([H])C2([H])N3[H],0.12189354,0.14203408,0.00354764,0.00066091,0.11446255,0.13279356,0.00454416,0.00144877,0.11446255,0.13279356,0.00454416,0.00144877,0.11739572,0.14517454,0.0059,0.0012
+[H]ON=C(C(=NO[H])C([H])([H])[H])C([H])([H])[H],0.21166526,0.21280714,0.55816916,4e-08,0.19124561,0.19937178,0.00308452,0.0,0.19124561,0.19937178,0.00308452,0.0,0.20089019,0.20954833,0.0024,0.0
+[H]N=C([H])OC([H])([H])C([H])(OC([H])([H])[H])C([H])([H])[H],0.2403893,0.27449932,0.00251123,0.17860749,0.23255315,0.27596035,0.00171669,0.04560668,0.23255315,0.27596035,0.00171669,0.04560668,0.2327739,0.27411689,0.0015,0.2081
+[H]N1C2([H])C3([H])N([H])C2(C([H])([H])[H])C13C([H])([H])[H],0.23599756,0.24077978,0.00894234,0.01741524,0.24855563,0.25390291,0.00358209,0.00680379,0.24855563,0.25390291,0.00358209,0.00680379,0.24126667,0.24454104,0.0076,0.0146
+[H]C1([H])OC2([H])C(=O)C([H])(C1([H])[H])C2([H])[H],0.1522253,0.23410646,0.00019881,0.00100039,0.14488599,0.21633311,0.00034736,0.00036117,0.14488599,0.21633311,0.00034736,0.00036117,0.14877597,0.23445702,0.0002,0.0002
+[H]C([H])([H])N=C1OC2([H])C([H])([H])C([H])([H])C12[H],0.23623222,0.26233027,0.00867643,0.16348887,0.22432383,0.26384222,0.00864017,0.1954291,0.22432383,0.26384222,0.00864017,0.1954291,0.22804059,0.26513536,0.0069,0.2344
+[H]N([H])c1c(C#N)nnn1[H],0.21814605,0.22646072,0.11336009,0.08650625,0.21367196,0.21868426,0.02829249,0.01586137,0.21367196,0.21868426,0.02829249,0.01586137,0.21481083,0.21890471,0.0242,0.0439
+[H]C#CC([H])(O[H])C1([H])OC1([H])C([H])([H])[H],0.25650634,0.26850456,0.00533597,0.01947297,0.23542266,0.25153998,0.00031591,0.00516432,0.23542266,0.25153998,0.00031591,0.00516432,0.23163835,0.24735603,0.0002,0.0047
+[H]c1c2c(n([H])c1[H])C([H])([H])C([H])([H])O2,0.20080345,0.20423823,0.01056831,0.10145165,0.20699603,0.2146079,0.13210843,0.00682411,0.20699603,0.2146079,0.13210843,0.00682411,0.20151125,0.20529276,0.0063,0.1407
+[H]C#CC1([H])N=C(N([H])[H])OC1([H])[H],0.24212174,0.26515527,0.02145322,0.00140562,0.23537739,0.24575759,0.03142421,0.00493807,0.23537739,0.24575759,0.03142421,0.00493807,0.23600417,0.24147247,0.0091,0.0173
+[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]OC12C([H])([H])C3([H])C([H])([H])C3([H])C1([H])C2([H])[H],0.26891346,0.27210444,0.02123194,0.02372586,0.2783955,0.28396186,0.00114105,0.04889523,0.2783955,0.28396186,0.00114105,0.04889523,0.27023984,0.27281229,0.0045,0.0333
+[H]N1C(=O)C2([H])OC2(C([H])([H])[H])C1([H])[H],0.19855404,0.2492971,0.00110421,0.13969012,0.19313936,0.25568469,0.00106108,0.05033665,0.19313936,0.25568469,0.00106108,0.05033665,0.19623772,0.25623835,0.0009,0.1226
+[H]OC([H])([H])C1([H])C([H])([H])C12C([H])([H])C([H])([H])C2([H])[H],0.26252367,0.29632333,0.0016145,0.01979345,0.27334586,0.29715438,0.00683323,0.03313737,0.27334586,0.29715438,0.00683323,0.03313737,0.26025872,0.29416732,0.0016,0.0224
+[H]c1c(C([H])([H])[H])nn([H])c1OC([H])([H])[H],0.23303747,0.24122264,0.0090483,0.09022615,0.23741472,0.24799247,0.00710198,0.11901733,0.23741472,0.24799247,0.00710198,0.11901733,0.23193969,0.24419559,0.0083,0.1586
+[H]N=c1nc(F)onc1[H],0.20216937,0.23765451,0.08277372,0.27704235,0.17368913,0.19202251,0.0004895,0.05175747,0.17368913,0.19202251,0.0004895,0.05175747,0.18526437,0.19946064,0.0001,0.0832
+[H]C1([H])C(=O)C2([H])N3C([H])([H])C3([H])C12[H],0.14671462,0.18516114,0.00125924,0.02017242,0.14170495,0.17208312,0.00116699,0.01041425,0.14170495,0.17208312,0.00116699,0.01041425,0.14427785,0.18929945,0.0005,0.011
+[H]c1c(C2([H])N([H])C2([H])[H])nnn1[H],0.22432859,0.23043404,0.00849534,0.05013267,0.21214083,0.23085568,0.00924402,0.03059453,0.21214083,0.23085568,0.00924402,0.03059453,0.21694597,0.2327004,0.0089,0.0688
+[H]C([H])([H])C1([H])C([H])([H])C([H])([H])C12OC2([H])[H],0.27992069,0.28353366,0.00094705,0.00290116,0.28236072,0.30099406,0.00055694,0.00160464,0.28236072,0.30099406,0.00055694,0.00160464,0.28568926,0.29637963,0.0008,0.0019
+[H]N(c1nonc1C([H])([H])[H])C([H])([H])[H],0.19896043,0.22650552,0.07926359,0.00421252,0.19872258,0.22290813,0.06354739,0.00020112,0.19872258,0.22290813,0.06354739,0.00020112,0.20575947,0.22698588,0.0853,0.0009
+[H]C([H])([H])C1([H])C([H])([H])C([H])([H])C2([H])OC2([H])C1([H])[H],0.28191906,0.29746875,0.03231592,0.00282331,0.29678235,0.30566898,0.0084301,0.01403812,0.29678235,0.30566898,0.0084301,0.01403812,0.29880141,0.30555227,0.0194,0.0057
+[H]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]N=C1N([H])C([H])=NC12C([H])([H])C2([H])[H],0.20464715,0.22906142,0.20332878,0.00028285,0.20379149,0.20651291,0.17182724,0.0094972,0.20379149,0.20651291,0.17182724,0.0094972,0.20470477,0.21428899,0.1853,0.0085
+[H]C([H])([H])C12C([H])([H])OC1(C#N)C2([H])[H],0.22110617,0.25985547,0.02010404,0.05656388,0.2095506,0.24408522,0.01345512,0.04149007,0.2095506,0.24408522,0.01345512,0.04149007,0.21450581,0.25115591,0.0146,0.0558
+[H]c1c(C([H])([H])[H])nn([H])c1C([H])([H])[H],0.25917264,0.26441582,1.935e-05,0.00084658,0.24601399,0.25508563,0.04430441,0.00601154,0.24601399,0.25508563,0.04430441,0.00601154,0.24405962,0.24992849,0.0864,0.129
+[H]N1C2([H])C3(C([H])([H])[H])OC3([H])C12C([H])([H])[H],0.22977699,0.24023023,0.00785019,0.00342175,0.23816106,0.24244085,0.00564729,0.00681194,0.23816106,0.24244085,0.00564729,0.00681194,0.23229984,0.24156434,0.0071,0.0038
+[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]OC([H])(C([H])([H])[H])C([H])(OC([H])([H])C([H])([H])[H])C([H])([H])[H],0.26557253,0.27405862,0.01368077,0.02208415,0.27732599,0.28811438,0.0070286,0.02131033,0.27732599,0.28811438,0.0070286,0.02131033,0.26867064,0.28109559,0.0079,0.0216
+[H]c1c([H])c2n(c1C([H])([H])[H])C([H])([H])C2([H])[H],0.22281048,0.23477766,0.00018599,1.777e-05,0.23413151,0.23548308,5.336e-05,0.21282255,0.23413151,0.23548308,5.336e-05,0.21282255,0.21977199,0.23042195,0.0001,0.1932
+[H]c1c(OC([H])([H])[H])oc(N([H])[H])c1[H],0.22032356,0.22190923,0.00409464,0.23215522,0.2170626,0.23571088,0.23136933,0.00584071,0.2170626,0.23571088,0.23136933,0.00584071,0.21317181,0.21564504,0.2127,0.0038
+[H]N=C1N(C([H])=O)C([H])=C([H])C1([H])[H],0.19589289,0.21727297,0.17869712,0.25170385,0.1838595,0.19226451,0.0023941,0.09467861,0.1838595,0.19226451,0.0023941,0.09467861,0.1864771,0.19514994,0.0021,0.127
+[H]C1=NC2([H])C([H])([H])C(=O)C2([H])O1,0.14894001,0.21388835,0.00035418,0.00298742,0.14351149,0.19289002,0.00039798,0.00150324,0.14351149,0.19289002,0.00039798,0.00150324,0.14534726,0.21048544,0.0003,0.0019
+[H]OC1([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H],0.26333635,0.303322,0.00474926,0.0085406,0.27794493,0.30089599,0.00224132,0.00313885,0.27794493,0.30089599,0.00224132,0.00313885,0.26390793,0.30476951,0.003,0.0061
+[H]C1([H])OC([H])([H])C2([H])C([H])([H])C2([H])C([H])([H])C1([H])[H],0.27309465,0.28383486,0.01541025,0.02767986,0.28377971,0.28970936,0.00572812,0.02733591,0.28377971,0.28970936,0.00572812,0.02733591,0.28331892,0.29120165,0.0081,0.0231
+[H]OC1([H])C([H])([H])N(C([H])([H])[H])C1([H])C#N,0.23402434,0.24974205,0.00526418,0.05071233,0.21996064,0.24380966,0.00126075,0.01410478,0.21996064,0.24380966,0.00126075,0.01410478,0.23189927,0.25408484,0.0022,0.0318
+[H]C1=C(C#N)C([H])([H])C([H])([H])OC1([H])[H],0.21867775,0.24612074,0.02494462,0.37176746,0.19956363,0.22674275,0.0277825,0.30391798,0.19956363,0.22674275,0.0277825,0.30391798,0.22040775,0.22708878,0.169,0.176
+[H]OC([H])([H])C1([H])C2([H])OC1([H])C([H])([H])C2([H])[H],0.26480656,0.26989289,0.00244346,0.01219534,0.27622081,0.2813332,0.00178692,0.00374736,0.27622081,0.2813332,0.00178692,0.00374736,0.26264743,0.28538056,0.0004,0.0035
+[H]C1(C#N)OC([H])(C([H])([H])[H])C1=O,0.16705732,0.21920549,0.00070631,0.00268703,0.15956006,0.20713971,0.00076462,0.00450648,0.15956006,0.20713971,0.00076462,0.00450648,0.16053943,0.22668821,0.0006,0.0061
+[H]OC([H])([H])C1([H])C2([H])OC(=O)C21[H],0.22312085,0.24416192,0.00085771,0.00416243,0.21558738,0.23836693,0.0010659,0.00499369,0.21558738,0.23836693,0.0010659,0.00499369,0.21697537,0.24657327,0.0009,0.0009
+[H]c1nc([H])c(C([H])([H])C([H])([H])[H])c([H])n1,0.16164454,0.17721456,0.00513387,3.185e-05,0.15848125,0.17263491,0.00521678,3.238e-05,0.15848125,0.17263491,0.00521678,3.238e-05,0.16671331,0.18334238,0.0052,0.0
+[H]C([H])([H])C12N3C1([H])C1([H])C2([H])C31C([H])([H])[H],0.22506814,0.23622334,0.00911508,0.00092785,0.24090424,0.24365034,0.00031477,0.00744563,0.24090424,0.24365034,0.00031477,0.00744563,0.23700375,0.24150187,0.0067,0.0022
+[H]C1=C([H])C([H])([H])C([H])=C([H])C([H])([H])OC1([H])[H],0.20504111,0.22617972,0.0192471,0.04701107,0.19681846,0.20789014,0.01197403,0.03576095,0.19681846,0.20789014,0.01197403,0.03576095,0.21233025,0.21363853,0.0198,0.0459
+[H]OC1([H])C2([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C12[H],0.25281053,0.27768113,0.00501348,0.00280137,0.26379872,0.28350726,0.00168565,0.00206931,0.26379872,0.28350726,0.00168565,0.00206931,0.25253401,0.27641373,0.003,0.0024
+[H]C([H])([H])OC([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H],0.27123755,0.30194368,0.01818541,0.01947572,0.28245413,0.30881542,0.01749536,0.00781273,0.28245413,0.30881542,0.01749536,0.00781273,0.27889431,0.30729786,0.0162,0.0148
+[H]OC([H])(C#CC([H])([H])[H])C([H])=O,0.17271916,0.24639365,0.00205992,0.00601199,0.16440965,0.20055989,0.00640299,0.00208022,0.16440965,0.20055989,0.00640299,0.00208022,0.16641565,0.21895616,0.0029,0.0015
+[H]C1([H])C([H])([H])C2([H])C3([H])C([H])([H])C1([H])C2([H])C3([H])[H],0.30475547,0.31338177,0.0026423,0.00837185,0.31464648,0.32436005,0.00291307,0.0056233,0.31464648,0.32436005,0.00291307,0.0056233,0.30590138,0.31602582,0.0023,0.0063
+[H]OC([H])([H])C1([H])C([H])([H])C([H])(C([H])([H])[H])C1([H])O[H],0.26036358,0.26505799,0.00731348,0.00037419,0.26591328,0.27700191,0.00333189,0.00441754,0.26591328,0.27700191,0.00333189,0.00441754,0.26118113,0.26272828,0.0036,0.0013
+[H]C([H])([H])C1([H])OC1([H])C1([H])C([H])([H])C1([H])C([H])([H])[H],0.28467179,0.29260039,0.05131462,0.00917649,0.2917411,0.30059263,0.01867435,0.02010313,0.2917411,0.30059263,0.01867435,0.02010313,0.28932009,0.29714035,0.0131,0.0193
+[H]C([H])([H])OC([H])([H])C([H])([H])C#N,0.27876447,0.31162858,0.03428575,0.000866,0.28325583,0.28759532,0.00480207,0.00053816,0.28325583,0.28759532,0.00480207,0.00053816,0.28172033,0.28262436,0.0026,0.0326
+[H]C1=NC([H])(C([H])([H])[H])C(=NC([H])([H])[H])N1[H],0.20377339,0.2091846,0.01179722,0.23220361,0.19442366,0.20897989,0.00453231,0.21238462,0.19442366,0.20897989,0.00453231,0.21238462,0.20310617,0.20957773,0.0077,0.2127
+[H]C([H])([H])C1([H])C2([H])C3([H])C2([H])C2([H])C1([H])C32[H],0.2515532,0.25346614,6.017e-05,0.00018619,0.26041705,0.26851226,4.2e-06,5.124e-05,0.26041705,0.26851226,4.2e-06,5.124e-05,0.25595905,0.25705418,0.0,0.0
+[H]c1nc(N([H])[H])c(=O)oc1[H],0.16207282,0.16508402,0.22587818,0.00103336,0.15894274,0.1607996,0.000655,0.18621009,0.15894274,0.1607996,0.000655,0.18621009,0.15881221,0.16569903,0.1978,0.0007
+[H]C([H])([H])C1([H])OC1(C#N)C([H])([H])[H],0.27283938,0.29252441,0.00685487,0.04256486,0.25778007,0.26577981,0.00200696,0.01921265,0.25778007,0.26577981,0.00200696,0.01921265,0.26421662,0.27094543,0.0168,0.0037
+[H]N1C2([H])C(=O)C([H])([H])C12C([H])([H])[H],0.16638221,0.24278098,0.00147317,0.12887827,0.15963539,0.23125539,0.00101195,0.06321118,0.15963539,0.23125539,0.00101195,0.06321118,0.16178156,0.2411895,0.0008,0.1013
+[H]OC1([H])C([H])(C([H])([H])[H])C2([H])OC([H])([H])C12[H],0.24999442,0.2674078,0.00155749,0.00199638,0.26194645,0.2747174,0.00524406,0.00279736,0.26194645,0.2747174,0.00524406,0.00279736,0.25811256,0.2698944,0.0018,0.0023
+[H]N=c1nnn([H])nc1N([H])[H],0.15626155,0.17969131,0.11986498,0.18381202,0.14531248,0.16154302,0.00412049,0.08706424,0.14531248,0.16154302,0.00412049,0.08706424,0.1527596,0.16372192,0.0041,0.0904
+[H]OC1([H])C([H])([H])C([H])([H])C1([H])C([H])=O,0.16209228,0.25732305,4.674e-05,0.00668224,0.1561529,0.22900412,2.863e-05,0.00255774,0.1561529,0.22900412,2.863e-05,0.00255774,0.15705927,0.24950219,0.0,0.0055
+[H]N=C([H])OC12C([H])([H])N(C1([H])[H])C2([H])[H],0.23445791,0.26606609,0.00315496,0.05807438,0.22673241,0.25338816,0.00253828,0.00112344,0.22673241,0.25338816,0.00253828,0.00112344,0.22710716,0.27166571,0.002,0.0418
+[H]C([H])([H])C1([H])OC([H])([H])C2([H])OC([H])([H])C12[H],0.26396714,0.26911258,0.00348878,0.03715943,0.27801821,0.28085096,0.00904995,0.01794195,0.27801821,0.28085096,0.00904995,0.01794195,0.27279759,0.28169093,0.0006,0.0347
+[H]C([H])([H])C1=NC([H])([H])C([H])([H])C([H])([H])O1,0.2282694,0.26176038,0.00675759,0.07651983,0.21891445,0.26516767,0.00624144,0.11542141,0.21891445,0.26516767,0.00624144,0.11542141,0.22231872,0.26072176,0.0055,0.0942
+[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]C#CC1(C#N)C([H])([H])C1([H])O[H],0.24431363,0.26315852,0.00111071,0.04026783,0.21987105,0.23888456,0.00111284,0.0123723,0.21987105,0.23888456,0.00111284,0.0123723,0.22013213,0.24019727,0.0005,0.0221
+[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]c1nc(N2C([H])([H])C2([H])[H])nn1[H],0.22168601,0.24128752,0.04038702,0.00627227,0.21699951,0.2340146,0.04132471,0.00643881,0.21699951,0.2340146,0.04132471,0.00643881,0.22680581,0.2412483,0.0578,0.0055
+[H]C#CC1=C([H])C([H])([H])C([H])([H])C1([H])C([H])([H])[H],0.22398753,0.22996226,0.30340016,0.05780936,0.20153581,0.20653522,0.04131156,0.26294538,0.20153581,0.20653522,0.04131156,0.26294538,0.20221316,0.20652018,0.2284,0.0646
+[H]C#CC12C([H])=C([H])C([H])([H])C1([H])N2[H],0.21787547,0.24562288,0.02416913,0.01319504,0.19999943,0.22840745,0.0151651,0.01561105,0.19999943,0.22840745,0.0151651,0.01561105,0.20906691,0.22929742,0.0165,0.0091
+[H]C#CC1([H])N([H])C([H])([H])C([H])([H])OC1([H])[H],0.23213564,0.25211857,0.01279328,0.032442,0.22090569,0.23433727,0.00196543,0.01422283,0.22090569,0.23433727,0.00196543,0.01422283,0.23114223,0.24085508,0.0031,0.0115
+[H]OC12C(=O)OC1(C([H])([H])[H])C2([H])[H],0.21730421,0.23902642,0.0031,0.0006312,0.2086448,0.23415564,0.00383225,0.00589116,0.2086448,0.23415564,0.00383225,0.00589116,0.21130862,0.23988857,0.0023,0.0052
+[H]N([H])c1noc(C([H])([H])[H])c1N([H])[H],0.2152292,0.21832393,0.12053158,0.03617472,0.21307371,0.22516148,0.1568672,0.0131661,0.21307371,0.22516148,0.1568672,0.0131661,0.21197378,0.21616321,0.0308,0.1622
+[H]C([H])([H])C([H])([H])C12C([H])([H])C1([H])C1([H])OC12[H],0.24930634,0.26222974,0.0039236,0.00455498,0.25132919,0.26971701,0.00471451,0.00469533,0.25132919,0.26971701,0.00471451,0.00469533,0.24918248,0.26372418,0.0043,0.0042
+[H]C(=O)C1([H])C([H])([H])C([H])=C([H])C1([H])C([H])([H])[H],0.1600338,0.25069516,4.829e-05,0.05708086,0.1533764,0.21113007,0.00012235,0.00487498,0.1533764,0.21113007,0.00012235,0.00487498,0.15509685,0.23278493,0.0001,0.0327
+[H]C#CC1(N([H])C([H])([H])[H])C([H])([H])OC1([H])[H],0.24124959,0.25752564,0.00354475,0.00616444,0.22910852,0.23983277,0.00487237,0.01879349,0.22910852,0.23983277,0.00487237,0.01879349,0.23568812,0.24182894,0.0025,0.0014
+[H]C(=O)OC([H])([H])C1(C([H])([H])[H])OC1([H])[H],0.21778825,0.28298565,0.00159683,0.12607795,0.21160073,0.26867793,0.00183945,0.03515916,0.21160073,0.26867793,0.00183945,0.03515916,0.21016204,0.28449123,0.0015,0.1055
+[H]C1([H])N2C3([H])C2([H])C2([H])C1([H])C([H])([H])C32[H],0.2507079,0.26599931,0.00644508,0.00717541,0.26958223,0.27590138,0.01039307,0.00080695,0.26958223,0.27590138,0.01039307,0.00080695,0.26140898,0.27617853,0.0094,0.0028
+[H]N=C([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])[H],0.21295058,0.23210527,1.684e-05,0.00345636,0.20304191,0.22343782,3.592e-05,0.00287247,0.20304191,0.22343782,3.592e-05,0.00287247,0.20735807,0.22473315,0.0,0.0024
+[H]C#CC([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H],0.27137051,0.28324733,9.9e-07,0.00850316,0.25001996,0.26107947,1.913e-05,0.00649024,0.25001996,0.26107947,1.913e-05,0.00649024,0.24284689,0.25228044,0.0,0.0037
+[H]C#CC1(C2([H])N([H])C2([H])[H])OC1([H])[H],0.2550216,0.26361386,0.01841163,0.0252055,0.23224559,0.23730064,0.01291566,0.00310913,0.23224559,0.23730064,0.01291566,0.00310913,0.22880865,0.24260067,0.0053,0.0041
+[H]N=C1OC([H])(C([H])([H])O[H])OC1([H])[H],0.25124591,0.26690955,0.00923007,0.02231389,0.24208515,0.25468271,0.00896371,0.03595548,0.24208515,0.25468271,0.00896371,0.03595548,0.24361863,0.26734767,0.0071,0.0181
+[H]C([H])(C#N)N1C2([H])C([H])([H])C([H])([H])C12[H],0.26783865,0.27774186,0.01843382,0.01612873,0.25248879,0.2721032,0.00323444,0.01126468,0.25248879,0.2721032,0.00323444,0.01126468,0.26406963,0.27862971,0.0025,0.0146
+[H]C1([H])OC([H])([H])C([H])(C2([H])OC2([H])[H])C1([H])[H],0.27182978,0.28407849,0.0078639,0.01054057,0.28189603,0.29691021,0.00359656,0.01992837,0.28189603,0.29691021,0.00359656,0.01992837,0.27928752,0.29330004,0.0059,0.0103
+[H]N=C1OC([H])(C([H])([H])C([H])([H])[H])C1([H])O[H],0.2473226,0.26761628,0.00795129,0.13147264,0.23788443,0.2594276,0.00894938,0.01084043,0.23788443,0.2594276,0.00894938,0.01084043,0.24036631,0.26753141,0.0064,0.0471
+[H]OC([H])(c1noc([H])c1[H])C([H])([H])[H],0.24195845,0.25459935,0.09890231,0.00416762,0.22269088,0.24643693,0.03763518,0.00758881,0.22269088,0.24643693,0.03763518,0.00758881,0.2411307,0.25125146,0.1388,0.0074
+[H]C#CC([H])(O[H])C([H])([H])C#CC([H])([H])[H],0.26232393,0.26640719,0.0006708,0.00031024,0.2361841,0.23954619,0.00101986,0.0054206,0.2361841,0.23954619,0.00101986,0.0054206,0.23442395,0.23786736,0.0005,0.0003
+[H]C#CC1(C([H])([H])C([H])([H])[H])N([H])C1([H])[H],0.25624694,0.26446247,0.00723217,0.00979171,0.23811787,0.25033596,0.00398178,0.0270368,0.23811787,0.25033596,0.00398178,0.0270368,0.23372938,0.24491955,0.0025,0.0141
+[H]C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C1([H])OC1([H])[H],0.29018318,0.29373362,0.03961267,0.01514433,0.30390363,0.31078513,0.01943998,0.00517924,0.30390363,0.31078513,0.01943998,0.00517924,0.29815463,0.3077756,0.0068,0.0317
+[H]N=C([H])OC1([H])C([H])([H])C([H])(O[H])C1([H])[H],0.23567664,0.26524324,0.00237261,0.22835329,0.22788552,0.26617926,0.00188348,0.12273228,0.22788552,0.26617926,0.00188348,0.12273228,0.22804059,0.2655837,0.0015,0.1641
+[H]N([H])C(C#N)=NC1([H])C([H])([H])C1([H])[H],0.20128615,0.22098486,0.06758105,0.37891087,0.18568525,0.20536103,0.04840267,0.34743466,0.18568525,0.20536103,0.04840267,0.34743466,0.19150441,0.2096108,0.0564,0.3738
+[H]C(=O)C([H])([H])C1([H])C([H])([H])OC1([H])[H],0.1607236,0.25573195,0.00021141,0.00330753,0.15520059,0.20984299,0.00022369,0.00039613,0.15520059,0.20984299,0.00022369,0.00039613,0.15553417,0.25200482,0.0002,0.002
+[H]N=C1OC([H])([H])C1(C#N)O[H],0.23944767,0.2639655,0.00872829,0.10496983,0.22462928,0.25650939,0.00663784,0.05241449,0.22462928,0.25650939,0.00663784,0.05241449,0.23148768,0.26375358,0.007,0.004
+[H]C1([H])C(=O)C2([H])C([H])([H])C2([H])C([H])([H])C1([H])[H],0.16557713,0.26183559,4.196e-05,0.01414674,0.16012452,0.25780098,6.761e-05,0.04714845,0.16012452,0.25780098,6.761e-05,0.04714845,0.16291343,0.26703897,0.0,0.1373
+[H]OC([H])(c1c([H])c([H])nn1[H])C([H])([H])[H],0.23858518,0.25260494,0.03103391,0.16533173,0.24726983,0.24995643,0.11772274,0.01734995,0.24726983,0.24995643,0.11772274,0.01734995,0.24181424,0.24724946,0.1819,0.0232
+[H]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([H])([H])C1([H])OC1([H])C1([H])OC1([H])[H],0.29059005,0.2960577,0.07089486,0.01467573,0.29341924,0.30462457,0.02116674,0.01822564,0.29341924,0.30462457,0.02116674,0.01822564,0.29916156,0.3050194,0.023,0.0527
+[H]C(=O)C([H])([H])OC([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H],0.16202706,0.24904527,4.747e-05,0.00794293,0.15719433,0.2157274,1.32e-05,0.00707826,0.15719433,0.2157274,1.32e-05,0.00707826,0.15687552,0.23743372,0.0001,0.0071
+[H]OC([H])(C([H])([H])[H])C(C#N)(N([H])[H])C([H])([H])[H],0.26870829,0.28609728,0.02600914,0.02504688,0.2626139,0.27248697,0.00553006,0.01919193,0.2626139,0.27248697,0.00553006,0.01919193,0.26567925,0.27485923,0.0202,0.0076
+[H]C1=C2C([H])(C([H])([H])[H])C([H])([H])C2([H])C([H])([H])C1([H])[H],0.2441025,0.26206595,0.21112762,0.01068817,0.23518134,0.27055376,0.20966238,0.04654471,0.23518134,0.27055376,0.20966238,0.04654471,0.23287313,0.25790677,0.2203,0.0104
+[H]OC1([H])C([H])([H])C([H])(C([H])([H])[H])C12C([H])([H])C2([H])[H],0.26506729,0.29227552,0.01575975,0.01265654,0.27930725,0.29345622,0.01601791,0.00995228,0.27930725,0.29345622,0.01601791,0.00995228,0.26687728,0.29285537,0.0119,0.0149
+[H]c1nc([H])c(OC([H])([H])C([H])([H])[H])o1,0.22425003,0.24971425,0.19124943,0.00741344,0.22190817,0.24015475,0.19249999,0.01191487,0.22190817,0.24015475,0.19249999,0.01191487,0.21840492,0.24393467,0.1981,0.0069
+[H]C([H])([H])C([H])(C#CC#N)C([H])([H])[H],0.21978921,0.22855281,9.5e-07,0.00176087,0.18912647,0.19810421,1.45e-06,0.00138075,0.18912647,0.19810421,1.45e-06,0.00138075,0.18803527,0.19585553,0.0,0.0011
+[H]N=c1nc([H])n([H])c(=O)o1,0.20214061,0.20841006,0.00417598,0.21168592,0.19199389,0.19325032,0.00198451,0.00396686,0.19199389,0.19325032,0.00198451,0.00396686,0.19638104,0.20522293,0.0027,0.1997
+[H]c1nc(N([H])[H])oc1C([H])([H])[H],0.22668482,0.2339658,0.08160172,0.23285563,0.22291287,0.2401642,0.27667917,0.02809379,0.22291287,0.2401642,0.27667917,0.02809379,0.21880916,0.22548284,0.1565,0.1251
+[H]C#CC([H])([H])C([H])(C#N)C([H])([H])O[H],0.27024163,0.28275201,1.219e-05,0.01075491,0.24749314,0.25864224,3.619e-05,0.005613,0.24749314,0.25864224,3.619e-05,0.005613,0.24136957,0.25161896,0.0,0.0031
+[H]OC([H])(C([H])([H])[H])C1(C#N)N([H])C1([H])[H],0.2750619,0.28189032,0.00997536,0.04332255,0.25514894,0.26097139,0.02059765,0.01056536,0.25514894,0.26097139,0.02059765,0.01056536,0.26373153,0.27188988,0.011,0.0388
+[H]c1nc(N([H])[H])c(C([H])([H])C([H])([H])[H])o1,0.19922345,0.21413721,0.12168292,0.01062747,0.19470877,0.22132842,0.12785447,0.01673195,0.19470877,0.22132842,0.12785447,0.01673195,0.19547701,0.20941236,0.1309,0.0172
+[H]C#CC1([H])N(C([H])([H])[H])C1([H])C([H])=O,0.14899057,0.19299911,0.00331776,0.09857211,0.14249019,0.17820079,0.00445661,0.07692769,0.14249019,0.17820079,0.00445661,0.07692769,0.14572945,0.19000504,0.0019,0.0887
+[H]C#CC1([H])C([H])=C([H])C([H])([H])OC1([H])[H],0.24311802,0.26793521,0.00745314,0.07733276,0.2283472,0.24538921,0.00723043,0.03318606,0.2283472,0.24538921,0.00723043,0.03318606,0.23878242,0.24591914,0.0103,0.0062
+[H]C1([H])C(=O)OC2(C1([H])[H])C([H])([H])C2([H])[H],0.21949566,0.26709539,0.00052573,0.12481375,0.21324522,0.26089763,0.00081112,0.07407396,0.21324522,0.26089763,0.00081112,0.07407396,0.2138627,0.27055221,0.0005,0.0875
+[H]C([H])([H])C1([H])C([H])([H])C([H])([H])C2([H])C([H])([H])C1([H])C2([H])[H],0.30088896,0.30989047,0.00360479,0.0241771,0.3082764,0.31498617,0.00659009,0.01923168,0.3082764,0.31498617,0.00659009,0.01923168,0.30174136,0.3091243,0.0048,0.0215
+[H]C([H])([H])C1([H])C(=O)C2(C([H])([H])[H])C([H])([H])C12[H],0.16828172,0.24250364,0.00032824,0.07589881,0.16296524,0.23328748,0.0002933,0.04655129,0.16296524,0.23328748,0.0002933,0.04655129,0.16420334,0.23807683,0.0003,0.0573
+[H]c1c(N([H])[H])c(C([H])([H])[H])n([H])c1N([H])[H],0.19641709,0.20692691,0.01268672,0.01037,0.20805079,0.21145445,0.07541039,0.06518395,0.20805079,0.21145445,0.07541039,0.06518395,0.19282739,0.20180525,0.0149,0.0128
+[H]OC([H])([H])c1onc(N([H])[H])c1[H],0.22005864,0.23955315,0.04438448,0.0051342,0.21726217,0.24090231,0.03475981,0.10910575,0.21726217,0.24090231,0.03475981,0.10910575,0.22618842,0.23754029,0.0464,0.0466
+[H]C([H])([H])C12C3([H])N4C([H])([H])C3([H])C1([H])C42[H],0.23232972,0.2430734,0.00604814,0.0008394,0.25406675,0.26554177,0.00570683,0.0026253,0.25406675,0.26554177,0.00570683,0.0026253,0.24460351,0.25709461,0.0068,0.0011
+[H]C([H])([H])C1(C([H])([H])C([H])([H])C#N)OC1([H])[H],0.29032994,0.29416593,0.00246997,0.01319052,0.28635724,0.29281242,0.00035782,0.00449506,0.28635724,0.29281242,0.00035782,0.00449506,0.2821209,0.29429595,0.0,0.0088
+[H]C([H])([H])C(=O)N1C([H])([H])C1([H])[H],0.19553739,0.25189534,0.00659522,0.16630192,0.19186658,0.25599036,0.00447502,0.14242035,0.19186658,0.25599036,0.00447502,0.14242035,0.19270611,0.25584145,0.0041,0.1424
+[H]C#CC1([H])C([H])(O[H])C2([H])OC12[H],0.2613313,0.26566648,0.00316239,0.04970265,0.24021761,0.24835094,0.00017031,0.03249056,0.24021761,0.24835094,0.00017031,0.03249056,0.23546395,0.24409637,0.0,0.0142
+[H]OC([H])(C([H])([H])[H])C1([H])C([H])([H])N2C([H])([H])C21[H],0.24775418,0.26340033,0.00075426,0.00604151,0.25322457,0.27526885,0.0040674,0.00135013,0.25322457,0.27526885,0.0040674,0.00135013,0.25344172,0.26925128,0.0018,0.0073
+[H]C1([H])C([H])(C#N)C2([H])OC12[H],0.27451596,0.28724864,0.03540465,0.02001199,0.26982218,0.2750935,0.03406952,0.00994773,0.26982218,0.2750935,0.03406952,0.00994773,0.27201483,0.27746843,0.0019,0.0375
+[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]OC1([H])C2([H])N([H])C2([H])C1([H])C([H])([H])[H],0.24631475,0.27459577,0.00432535,0.01650591,0.25643319,0.28243788,0.00189944,0.01406689,0.25643319,0.28243788,0.00189944,0.01406689,0.24722374,0.27760073,0.0041,0.0117
+[H]Oc1nnc([H])c(N([H])[H])n1,0.13782841,0.17182514,0.00501359,0.1306594,0.12908798,0.17852376,0.00444686,0.00050977,0.12908798,0.17852376,0.00444686,0.00050977,0.13789082,0.18142039,0.0045,0.1388
+[H]C1=C([H])C23OC([H])(C2([H])[H])C3([H])C1([H])[H],0.20225114,0.2469532,0.00994116,0.0048482,0.19958883,0.24039491,0.0133033,0.01345375,0.19958883,0.24039491,0.0133033,0.01345375,0.21956987,0.24688197,0.0366,0.1282
+[H]OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C1([H])OC1([H])[H],0.2840036,0.29536313,0.03316089,0.01017414,0.28412991,0.30441086,0.01610716,0.00101517,0.28412991,0.30441086,0.01610716,0.00101517,0.2886733,0.30139959,0.0253,0.0094
+[H]N=C1OC([H])([H])C([H])([H])C1([H])C([H])([H])[H],0.24816335,0.27334531,0.01070567,0.17158211,0.24006498,0.27804267,0.00968946,0.12531329,0.24006498,0.27804267,0.00968946,0.12531329,0.24186201,0.2749658,0.0078,0.1612
+[H]OC([H])([H])C1([H])N([H])C1(C([H])([H])[H])C([H])([H])O[H],0.26444714,0.27064113,0.00788343,0.00691638,0.26808952,0.27779206,0.00896129,0.00215495,0.26808952,0.27779206,0.00896129,0.00215495,0.26492589,0.27015164,0.0045,0.0066
+[H]N=C(OC([H])([H])[H])C([H])([H])[H],0.25057374,0.28751089,0.00143573,0.01106529,0.24164757,0.28973953,0.0006816,0.09929206,0.24164757,0.28973953,0.0006816,0.09929206,0.24326583,0.28351737,0.0008,0.0101
+[H]OC([H])([H])C1([H])OC([H])([H])C([H])=C([H])C1([H])[H],0.25159902,0.2783333,0.01107943,0.12556146,0.24115029,0.25678149,0.01355216,0.03409785,0.24115029,0.25678149,0.01355216,0.03409785,0.25540781,0.26338242,0.0383,0.1974
+[H]N(C(=O)C([H])([H])C1([H])OC1([H])[H])C([H])([H])[H],0.21527968,0.25949749,0.00161423,0.13011239,0.21129108,0.26630568,0.00188846,0.11977671,0.21129108,0.26630568,0.00188846,0.11977671,0.2126169,0.26426072,0.0012,0.1004
+[H]C#CC([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],0.27117322,0.2828633,0.00012596,0.01280573,0.25033087,0.26103713,3.961e-05,0.00419582,0.25033087,0.26103713,3.961e-05,0.00419582,0.24334668,0.25251196,0.0,0.0033
+[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]C1=C2C([H])([H])C([H])([H])C3([H])C2([H])C3([H])C1([H])[H],0.21901473,0.24069551,0.09472328,0.00592832,0.21058306,0.23260949,0.10777515,0.00669482,0.21058306,0.23260949,0.10777515,0.00669482,0.20682153,0.24169296,0.119,0.0033
+[H]C([H])([H])C12OC1([H])C([H])([H])OC2([H])[H],0.27987702,0.28542474,0.03365217,0.02144259,0.29421843,0.29971959,0.04037535,0.01827614,0.29421843,0.29971959,0.04037535,0.01827614,0.28820291,0.29760706,0.0483,0.0075
+[H]C#CC#CC1(C([H])([H])[H])C([H])([H])C1([H])[H],0.19419578,0.20587675,0.00012709,0.01700676,0.16699735,0.17870998,0.00012553,0.01005656,0.16699735,0.17870998,0.00012553,0.01005656,0.16650752,0.17713175,0.0001,0.0082
+[H]OC([H])(C([H])([H])C([H])([H])[H])C([H])([H])C1([H])C([H])([H])C1([H])[H],0.26157218,0.30245506,0.00966655,0.00027145,0.27295226,0.30186637,0.00273368,0.00069508,0.27295226,0.30186637,0.00273368,0.00069508,0.26351839,0.29825017,0.0065,0.0102
+[H]c1nc(N([H])C([H])([H])C([H])([H])[H])nn1[H],0.21005584,0.23576402,0.04324291,0.0028085,0.20886846,0.23673751,0.0402854,0.00711929,0.20886846,0.23673751,0.0402854,0.00711929,0.21672547,0.23668403,0.0516,0.0026
+[H]N(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H],0.21813407,0.25155796,0.00071559,0.00468772,0.21423268,0.26344509,0.0009841,0.01532433,0.21423268,0.26344509,0.0009841,0.01532433,0.21533267,0.25294928,0.0007,0.006
+[H]C([H])([H])C1([H])OC([H])([H])C12OC2([H])[H],0.2648438,0.28410394,0.00125464,0.00121572,0.27986457,0.29407236,0.00155618,0.00986129,0.27986457,0.29407236,0.00155618,0.00986129,0.27138642,0.29124208,0.001,0.0009
+[H]C(=O)C1([H])N=C([H])N2C([H])([H])C21[H],0.16059332,0.20154309,0.00059521,0.02460045,0.15429801,0.19280242,0.00085756,0.01680206,0.15429801,0.19280242,0.00085756,0.01680206,0.15541657,0.20062927,0.0003,0.0192
+[H]N([H])C(=O)OC([H])(C([H])([H])[H])C([H])([H])[H],0.26492936,0.28177824,0.00072266,0.01138283,0.26064438,0.29724135,0.0002931,0.00985181,0.26064438,0.29724135,0.0002931,0.00985181,0.25882182,0.27878038,0.0005,0.0113
+[H]OC([H])(C([H])([H])[H])C([H])([H])C(=O)C#N,0.15191932,0.22853476,0.00111685,0.01289969,0.14297239,0.18365836,0.00091233,0.00470176,0.14297239,0.18365836,0.00091233,0.00470176,0.14690175,0.20987907,0.0008,0.0076
+[H]C(=O)C([H])([H])C(=O)C([H])([H])C([H])=O,0.16026504,0.16119489,0.00085134,0.00017117,0.1545434,0.15564573,0.00200223,6.096e-05,0.1545434,0.15564573,0.00200223,6.096e-05,0.15505643,0.15602661,0.0007,0.0001
+[H]C#CC([H])(OC([H])([H])[H])C([H])([H])C([H])([H])[H],0.26370576,0.27249338,0.00052504,0.00947717,0.24180011,0.25790067,0.00055664,0.00497756,0.24180011,0.25790067,0.00055664,0.00497756,0.23532798,0.25023718,0.0003,0.0024
+[H]n1nnc2c1C([H])([H])OC2([H])[H],0.22306217,0.22753657,0.01027953,0.10020628,0.21011655,0.21982717,0.01114061,0.07906367,0.21011655,0.21982717,0.01114061,0.07906367,0.21477776,0.22679111,0.0101,0.144
+[H]C(=O)C1([H])OC([H])([H])C2([H])N([H])C12[H],0.15957779,0.24665915,0.00035689,0.00453287,0.15306389,0.21254454,0.00061913,0.01217048,0.15306389,0.21254454,0.00061913,0.01217048,0.15438759,0.23623569,0.0003,0.0062
+[H]C#CC1([H])C([H])([H])C(=O)N([H])C1([H])[H],0.21481009,0.25954694,0.00047467,0.02251215,0.21109712,0.24681205,0.00076468,0.00042954,0.21109712,0.24681205,0.00076468,0.00042954,0.2113417,0.24122625,0.0004,0.0001
+[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]ON=C1C2([H])C([H])([H])C([H])([H])C1([H])C2([H])[H],0.23697082,0.25425901,0.00340031,0.12958254,0.2280816,0.25504489,0.00194758,0.20398584,0.2280816,0.25504489,0.00194758,0.20398584,0.23338027,0.25169613,0.0019,0.0066
+[H]N=C1OC([H])(C([H])([H])[H])C([H])=C1C([H])([H])[H],0.21774196,0.22040608,0.00193367,0.24749282,0.2034125,0.21405559,0.00193751,0.24087354,0.2034125,0.21405559,0.00193751,0.24087354,0.21662257,0.22026811,0.0045,0.3562
+[H]C1=C([H])C2([H])C([H])([H])C2([H])C([H])([H])C1([H])C([H])([H])[H],0.24738868,0.26948896,0.17753976,0.04953626,0.23617703,0.25933735,0.14328073,0.10793934,0.23617703,0.25933735,0.14328073,0.10793934,0.23704785,0.2642644,0.1985,0.0297
+[H]N=C([H])OC([H])([H])C([H])(O[H])C([H])([H])[H],0.23829255,0.27160522,0.00272867,0.10573393,0.23074467,0.2696769,0.00211425,0.16432374,0.23074467,0.2696769,0.00211425,0.16432374,0.230297,0.270758,0.0017,0.1664
+[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]OC1([H])C([H])([H])OC1([H])C([H])([H])C([H])=O,0.15957663,0.24994606,0.00048979,0.00900158,0.1539074,0.22045668,0.00049344,0.01178466,0.1539074,0.22045668,0.00049344,0.01178466,0.15459706,0.24535687,0.0003,0.0133
+[H]C1([H])OC23C([H])([H])OC([H])(C2([H])[H])C13[H],0.22687511,0.23597117,0.00715785,0.00268076,0.24515541,0.25088352,0.00797525,0.00104605,0.24515541,0.25088352,0.00797525,0.00104605,0.23988857,0.24871943,0.0083,0.0019
+[H]N([H])c1nc(N([H])C([H])([H])[H])n([H])n1,0.21388426,0.23214997,0.00406366,0.07564549,0.21505368,0.23385018,0.0030033,0.08925606,0.21505368,0.23385018,0.0030033,0.08925606,0.21234128,0.23060937,0.0036,0.0216
+[H]C1([H])C2([H])N3C2([H])C1([H])C31C([H])([H])C1([H])[H],0.26542798,0.27070551,0.00767291,0.01307943,0.28272958,0.29062302,0.01037835,0.0088015,0.28272958,0.29062302,0.01037835,0.0088015,0.27754193,0.28243327,0.0056,0.0105
+[H]C1([H])OC([H])([H])C(C#N)(C([H])([H])[H])O1,0.28049118,0.29364204,0.0102431,0.01828454,0.26251399,0.27571621,0.01070971,0.00425018,0.26251399,0.27571621,0.01070971,0.00425018,0.27000464,0.28070605,0.0054,0.0038
+[H]OC([H])(C([H])([H])C([H])=O)C1([H])N([H])C1([H])[H],0.16372858,0.26509517,0.0003005,0.00364374,0.15748863,0.20959863,0.00054694,0.02255203,0.15748863,0.20959863,0.00054694,0.02255203,0.15830507,0.25753192,0.0002,0.0268
+[H]C(=O)N([H])C1(C#N)C([H])([H])C1([H])[H],0.21004309,0.26601607,0.00130935,0.10928012,0.20446626,0.25825668,0.00105646,0.01407876,0.20446626,0.25825668,0.00105646,0.01407876,0.20448427,0.25843963,0.0013,0.0044
+[H]C1=C(C([H])([H])[H])C([H])([H])C2([H])N([H])C12C([H])([H])[H],0.22821697,0.24506866,0.02456985,0.01851098,0.21260219,0.24513463,0.01661672,0.23712422,0.21260219,0.24513463,0.01661672,0.23712422,0.22651917,0.24448224,0.0625,0.1743
+[H]C([H])([H])C12OC([H])([H])C([H])([H])C([H])([H])C1([H])C2([H])[H],0.24672245,0.25896922,0.00669658,0.01044009,0.2563228,0.26743968,0.00372494,0.00936684,0.2563228,0.26743968,0.00372494,0.00936684,0.25589658,0.26711982,0.0053,0.0092
+[H]C([H])([H])C#CC(=O)C#CC([H])([H])[H],0.14341913,0.192216,0.0,2e-08,0.13276123,0.1620762,0.0,2e-08,0.13276123,0.1620762,0.0,2e-08,0.13931669,0.16754385,0.0,0.0
+[H]OC([H])([H])C1([H])C([H])([H])C([H])=C([H])C1([H])O[H],0.24745484,0.26560334,0.02071424,0.00033663,0.23423298,0.25470986,0.01113229,0.00128821,0.23423298,0.25470986,0.01113229,0.00128821,0.24769045,0.25784797,0.0558,0.1658
+[H]OC12C([H])([H])C([H])([H])C([H])([H])C1(C([H])([H])[H])C2([H])[H],0.26162979,0.27057079,0.01688996,0.03196333,0.27813073,0.28376516,0.00813113,0.03388969,0.27813073,0.28376516,0.00813113,0.03388969,0.26253351,0.27171349,0.0065,0.0346
+[H]C#CC12N3C([H])(C1([H])[H])C3([H])C2([H])[H],0.23954999,0.24160963,0.02287296,0.00040398,0.22280542,0.22797155,0.00032573,0.0213471,0.22280542,0.22797155,0.00032573,0.0213471,0.21975729,0.23456727,0.0004,0.0244
+[H]N1C([H])([H])C12C([H])([H])N1C([H])([H])C1([H])C2([H])[H],0.25328775,0.26551536,0.01518899,0.00022884,0.26331671,0.27368611,0.00985601,0.00125296,0.26331671,0.27368611,0.00985601,0.00125296,0.25499622,0.27346643,0.0121,0.0003
+[H]N=C([H])Oc1oc([H])nc1[H],0.23081644,0.23623709,0.23252707,0.0011083,0.21816202,0.22797381,0.16399568,0.07093749,0.21816202,0.22797381,0.16399568,0.07093749,0.22255759,0.22777967,0.2433,0.0116
+[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]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]C([H])([H])C([H])([H])C1(C([H])([H])[H])OC([H])(C([H])([H])[H])C1([H])[H],0.26011052,0.2781862,0.01736529,0.03249704,0.27345349,0.2955263,0.01008093,0.01726198,0.27345349,0.2955263,0.01008093,0.01726198,0.2751275,0.29370796,0.0119,0.0228
+[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]OC([H])([H])C([H])([H])N1C([H])([H])C([H])(O[H])C1([H])[H],0.23787295,0.25515972,0.00888054,0.06113417,0.2450053,0.26305784,0.00850059,0.04566449,0.2450053,0.26305784,0.00850059,0.04566449,0.24058681,0.26065562,0.0047,0.0318
+[H]C([H])([H])C1([H])C2([H])C([H])([H])OC([H])([H])C12C([H])([H])[H],0.26520505,0.2867797,0.02592488,0.00461364,0.27718299,0.29696708,0.02281096,0.00492008,0.27718299,0.29696708,0.02281096,0.00492008,0.27212875,0.28707838,0.0248,0.0051
+[H]C#CC1([H])OC([H])([H])C([H])([H])O1,0.26183247,0.27562942,0.00024918,5.27e-06,0.24213215,0.25254025,4.785e-05,0.00993185,0.24213215,0.25254025,4.785e-05,0.00993185,0.23741167,0.2467607,0.0,0.0001
+[H]OC1([H])C2([H])OC1([H])C([H])(C([H])([H])[H])C2([H])[H],0.27425868,0.27993027,0.00660869,0.02228333,0.29233924,0.29603175,0.01407194,0.0015877,0.29233924,0.29603175,0.01407194,0.0015877,0.28029078,0.2858877,0.0165,0.0043
+[H]C([H])([H])C12OC([H])(C1([H])[H])C21OC1([H])[H],0.26466928,0.27654488,0.00305003,0.00742501,0.27675414,0.29768415,0.0014941,0.00237653,0.27675414,0.29768415,0.0014941,0.00237653,0.27534432,0.29163897,0.0002,0.0006
+[H]C#CC([H])([H])C1([H])C2([H])OC([H])([H])C21[H],0.25139964,0.2708486,0.00504665,0.0004244,0.24959549,0.26057864,0.0003272,0.0049118,0.24959549,0.26057864,0.0003272,0.0049118,0.24257495,0.25237599,0.0002,0.0028
+[H]C(=O)C1(C([H])([H])[H])C(=O)C([H])([H])C1([H])[H],0.15403596,0.16561615,0.00605418,0.00063868,0.14874883,0.16025537,0.00628357,0.0005739,0.14874883,0.16025537,0.00628357,0.0005739,0.15059874,0.1607489,0.0032,0.0005
+[H]C([H])([H])OC1([H])C2([H])OC([H])([H])OC12[H],0.24029775,0.26390469,0.00626542,0.00308975,0.24620166,0.26954359,0.01088214,0.0040618,0.24620166,0.26954359,0.01088214,0.0040618,0.24548917,0.26698752,0.0056,0.0026
+[H]C(=O)C1([H])OC(C([H])([H])[H])=NC1([H])[H],0.16314683,0.23610954,0.00020136,0.00285095,0.15603987,0.20111649,0.0002103,0.00040723,0.15603987,0.20111649,0.0002103,0.00040723,0.15729079,0.2221754,0.0002,0.0016
+[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([H])C([H])([H])C2([H])C([H])([H])C([H])([H])C12[H],0.29320591,0.30344974,0.01706829,0.0,0.29671092,0.30797091,0.00527742,1.5e-07,0.29671092,0.30797091,0.00527742,1.5e-07,0.29107303,0.30101005,0.0095,0.0003
+[H]C#CC1(C#N)C([H])([H])C1([H])C([H])([H])[H],0.24779343,0.26823748,0.00188518,0.05859151,0.22341854,0.24456017,0.00157594,0.03137327,0.22341854,0.24456017,0.00157594,0.03137327,0.22214967,0.24141734,0.0009,0.0253
+[H]c1c(C([H])([H])[H])c(N([H])C([H])([H])[H])n([H])c1[H],0.21338944,0.2292008,0.02036504,0.02945474,0.21656126,0.23042286,0.06294231,0.08974636,0.21656126,0.23042286,0.06294231,0.08974636,0.20878394,0.22422968,0.0309,0.0432
+[H]Oc1nc(C([H])([H])[H])n(C([H])([H])[H])n1,0.22984047,0.2466078,0.117571,0.008345,0.22939878,0.23808455,0.1294379,0.00658363,0.22939878,0.23808455,0.1294379,0.00658363,0.23324062,0.24851364,0.1462,0.0082
+[H]C1=C([H])C2([H])C([H])(C([H])([H])[H])C1([H])C2([H])C([H])([H])[H],0.22963801,0.2689063,0.05221626,0.01081369,0.22272886,0.26391134,0.04540526,0.02680958,0.22272886,0.26391134,0.04540526,0.02680958,0.21832039,0.26598794,0.0578,0.0052
+[H]C1=C([H])C([H])([H])n2nnc([H])c21,0.195163,0.19597324,0.20043326,0.00226466,0.18135745,0.18494227,0.00186395,0.18546211,0.18135745,0.18494227,0.00186395,0.18546211,0.18609858,0.20331197,0.183,0.0043
+[H]C(=O)C12C([H])([H])OC1(C([H])([H])[H])C2([H])[H],0.15901222,0.204756,0.00080168,0.1308043,0.15562233,0.20021058,0.00063671,0.06766699,0.15562233,0.20021058,0.00063671,0.06766699,0.15666605,0.21131597,0.0004,0.1275
+[H]c1nnnnc1F,0.12526405,0.14358781,0.00465597,0.00070787,0.11824474,0.13602207,0.00509487,0.00080797,0.11824474,0.13602207,0.00509487,0.00080797,0.1291408,0.14876862,0.0054,0.0003
+[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]C([H])([H])C([H])([H])C1([H])OC([H])([H])C([H])([H])C1([H])C([H])([H])[H],0.26025882,0.29243171,0.03103738,0.0094031,0.27384935,0.30239152,0.0242368,0.00533918,0.27384935,0.30239152,0.0242368,0.00533918,0.27187151,0.30217133,0.0266,0.0039
+[H]C1=C(C([H])([H])[H])C2([H])C([H])([H])OC1([H])C2([H])[H],0.22018559,0.25828739,0.01986905,0.15558963,0.21644234,0.24945231,0.01455146,0.16856317,0.21644234,0.24945231,0.01455146,0.16856317,0.23144358,0.24385015,0.0288,0.1561
+[H]c1nn([H])c(C([H])([H])C([H])([H])[H])c1C([H])([H])[H],0.2315752,0.24731705,0.06714117,0.02799998,0.23868304,0.25062079,0.12866369,0.03162092,0.23868304,0.25062079,0.12866369,0.03162092,0.23332147,0.24398612,0.1431,0.0019
+[H]C([H])([H])C12C([H])([H])C1([H])C1(C([H])([H])C1([H])[H])C2([H])[H],0.27228654,0.27770634,0.02284291,0.0154567,0.28410061,0.29500344,0.02066789,0.01692954,0.28410061,0.29500344,0.02066789,0.01692954,0.2738376,0.28048188,0.0151,0.0156
+[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])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]N([H])C1=NC([H])(C([H])([H])[H])C2([H])OC12[H],0.20451839,0.23940367,0.00593731,0.17240607,0.20223278,0.23886935,0.00263293,0.15657769,0.20223278,0.23886935,0.00263293,0.15657769,0.2069134,0.23624304,0.0037,0.1596
+[H]C([H])(C(F)(F)F)C1([H])C([H])([H])C1([H])[H],0.32515149,0.33077676,0.01562569,0.00074852,0.32975711,0.33185001,0.00663543,0.01836726,0.32975711,0.33185001,0.00663543,0.01836726,0.31765749,0.32279872,0.0099,0.0008
+[H]C(=O)C([H])([H])C12C([H])([H])OC1([H])C2([H])[H],0.16004367,0.230842,0.00109797,0.02261391,0.15374013,0.20321856,0.00185422,0.01856418,0.15374013,0.20321856,0.00185422,0.01856418,0.15504908,0.23334719,0.0007,0.0244
+[H]Oc1nc(N([H])[H])c(C([H])([H])[H])o1,0.20728483,0.22184782,0.01087574,0.13624277,0.21163147,0.21707091,0.10116154,0.05138539,0.21163147,0.21707091,0.10116154,0.05138539,0.20072482,0.215329,0.014,0.1452
+[H]C([H])([H])C([H])([H])C([H])([H])OC1([H])C([H])([H])C1([H])C([H])([H])[H],0.26954029,0.28382261,0.01796982,0.00625445,0.28007801,0.28928533,0.01526138,0.0033587,0.28007801,0.28928533,0.01526138,0.0033587,0.27455421,0.28712248,0.0145,0.0046
+[H]C#CC1([H])C([H])([H])C1([H])O[H],0.25216732,0.26554107,0.00094427,0.0145735,0.23189157,0.24410676,0.00066102,0.00737686,0.23189157,0.24410676,0.00066102,0.00737686,0.22722475,0.24151289,0.0006,0.0151
+[H]OC1([H])C2([H])C3([H])C([H])([H])C([H])(C3([H])[H])C12[H],0.24725386,0.27493088,0.0096192,0.01718012,0.26137953,0.2822638,0.00634274,0.00158723,0.26137953,0.2822638,0.00634274,0.00158723,0.24777865,0.27342601,0.0074,0.0122
+[H]C1([H])OC2([H])C([H])([H])N3C([H])([H])C([H])([H])C312,0.22535354,0.24320807,0.00177313,0.00536965,0.24265674,0.25593604,0.00275951,0.0043505,0.24265674,0.25593604,0.00275951,0.0043505,0.23973422,0.25283903,0.0018,0.004
+[H]OC1([H])C([H])([H])C([H])(C([H])([H])[H])C2([H])C([H])([H])C12[H],0.25952122,0.29350221,0.00461829,0.01077566,0.27327641,0.29490824,0.00558051,0.00595197,0.27327641,0.29490824,0.00558051,0.00595197,0.26012642,0.29321552,0.0036,0.0088
+[H]c1nc([H])c(N([H])[H])c([H])n1,0.16128776,0.17119118,0.005324,0.05833607,0.15793975,0.17642289,0.005412,0.06185765,0.15793975,0.17642289,0.005412,0.06185765,0.16529112,0.17602927,0.0055,0.0688
+[H]C#CC([H])([H])C#CC([H])([H])[H],0.26900812,0.27405047,0.00061747,7e-08,0.2403301,0.24991809,0.00158584,0.00051432,0.2403301,0.24991809,0.00158584,0.00051432,0.23930793,0.24459248,0.0006,0.0
+[H]C([H])([H])C([H])([H])C12C([H])([H])OC1(C([H])([H])[H])C2([H])[H],0.24715987,0.25105092,0.00301708,0.00948073,0.25885976,0.26426043,0.00746891,0.00667818,0.25885976,0.26426043,0.00746891,0.00667818,0.25735553,0.2588255,0.0067,0.0071
+[H]C([H])([H])n1nnnn1,0.22728768,0.23099832,0.00021269,0.00925166,0.21794432,0.22253102,0.00042175,0.01260399,0.21794432,0.22253102,0.00042175,0.01260399,0.23015735,0.2316163,0.003,0.0114
+[H]C1([H])C2([H])OC3([H])C4([H])C1([H])C2([H])C34[H],0.24714361,0.25572842,0.00221659,0.00637064,0.26513537,0.27116203,0.00754102,0.00399289,0.26513537,0.27116203,0.00754102,0.00399289,0.26312517,0.26736604,0.0024,0.0051
+[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]C1=C([H])C2(C#N)N([H])C1([H])C2([H])[H],0.207496,0.24622721,0.00012366,0.0116175,0.19218803,0.22936949,0.00017172,0.00324373,0.19218803,0.22936949,0.00017172,0.00324373,0.20758224,0.23740799,0.0007,0.0903
+[H]C1([H])C([H])([H])C([H])([H])C2([H])OC([H])(C1([H])[H])C2([H])[H],0.25789714,0.27251821,0.00018729,0.02668204,0.27196199,0.29127054,0.00099549,0.00761835,0.27196199,0.29127054,0.00099549,0.00761835,0.27159221,0.28687626,0.0004,0.0114
+[H]Oc1nn([H])c([H])c1C([H])([H])O[H],0.22725065,0.24225025,0.08333677,0.00069047,0.23342502,0.25042941,0.10022264,6.171e-05,0.23342502,0.25042941,0.10022264,6.171e-05,0.23282535,0.23997677,0.1083,0.0003
+[H]C1([H])OC([H])([H])C23OC12C([H])([H])C3([H])[H],0.26477071,0.27062229,0.01744497,0.02355359,0.2757423,0.28581359,0.03249688,0.02615471,0.2757423,0.28581359,0.03249688,0.02615471,0.27262487,0.27796087,0.0261,0.0257
+[H]ON=C(C([H])([H])[H])C1(O[H])C([H])([H])C1([H])[H],0.22825316,0.24178321,0.01294305,0.20897482,0.21869302,0.23308035,0.00944336,0.11306458,0.21869302,0.23308035,0.00944336,0.11306458,0.22402389,0.23876037,0.01,0.1643
+[H]N([H])C1=NC2(C([H])([H])O1)C([H])([H])C2([H])[H],0.23136113,0.25735395,0.00809822,0.05562844,0.24223689,0.25851587,0.05143878,0.05030163,0.24223689,0.25851587,0.05143878,0.05030163,0.23109078,0.25588188,0.0107,0.2541
+[H]c1nc(F)nc(C([H])([H])[H])n1,0.17746895,0.18199017,0.00144008,0.00589997,0.17353196,0.1774849,0.00223228,0.00497705,0.17353196,0.1774849,0.00223228,0.00497705,0.1825192,0.18739951,0.001,0.0053
+[H]OC([H])(C([H])=O)C1(C([H])([H])[H])N([H])C1([H])[H],0.17007549,0.23519507,0.00046956,0.02030134,0.16402743,0.19243697,0.00143282,0.00683614,0.16402743,0.19243697,0.00143282,0.00683614,0.16536461,0.22011376,0.0004,0.0125
+[H]C#CC([H])([H])C(=O)N(C([H])([H])[H])C([H])([H])[H],0.21716903,0.24675404,0.00044961,0.01948773,0.21355435,0.24788869,0.00080002,0.00058858,0.21355435,0.24788869,0.00080002,0.00058858,0.21388842,0.2412924,0.0004,0.0003
+[H]C([H])([H])C12C([H])([H])N3C4([H])C([H])(C31[H])C42[H],0.23212517,0.23579922,0.00785179,0.00979043,0.25332467,0.25642183,0.00534664,0.00682297,0.25332467,0.25642183,0.00534664,0.00682297,0.24496365,0.2492817,0.0086,0.0084
+[H]C#CC([H])(OC([H])([H])[H])C([H])(O[H])C([H])([H])[H],0.2631587,0.27034062,0.00065768,0.00868839,0.24071217,0.25609968,0.00104267,0.0028835,0.24071217,0.25609968,0.00104267,0.0028835,0.23479144,0.24858346,0.0006,0.0015
+[H]N1C2([H])C([H])([H])C3([H])OC2([H])C13C([H])([H])[H],0.23714205,0.25479015,0.01675892,0.00222559,0.25269483,0.27563258,0.00756375,0.00884909,0.25269483,0.27563258,0.00756375,0.00884909,0.2424941,0.26909326,0.0137,0.0009
+[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]c1oc(=NC([H])([H])[H])n([H])c1N([H])[H],0.19836188,0.21139857,0.01203582,0.03550646,0.20369015,0.21891675,0.03310046,0.07936872,0.20369015,0.21891675,0.03310046,0.07936872,0.19421651,0.2111065,0.0132,0.0336
+[H]C1([H])C(=O)C2([H])C([H])([H])C2([H])C1=O,0.16251912,0.16776667,0.00160756,2.645e-05,0.15904753,0.16086367,0.00094626,6.82e-05,0.15904753,0.16086367,0.00094626,6.82e-05,0.16166028,0.16412616,0.0003,0.0
+[H]c1nn([H])c(N([H])[H])c1[H],0.21723542,0.23776651,0.01360794,0.12794049,0.22560148,0.24021408,0.04050451,0.11874796,0.22560148,0.24021408,0.04050451,0.11874796,0.21151442,0.23390578,0.0136,0.1545
+[H]C(=O)C1(C([H])([H])[H])N(C([H])([H])[H])C1([H])[H],0.16388854,0.21694466,0.00033601,0.02339521,0.15744285,0.19336052,0.00062615,0.01531947,0.15744285,0.19336052,0.00062615,0.01531947,0.15888571,0.20961448,0.0004,0.0231
+[H]C(=O)C12C([H])([H])C1([H])OC2([H])C([H])([H])[H],0.15953055,0.20748374,0.00037316,0.10006794,0.15600183,0.20161442,0.00025981,0.04649639,0.15600183,0.20161442,0.00025981,0.04649639,0.156791,0.21511218,0.0002,0.0892
+[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]OC1([H])C([H])([H])C([H])([H])C1([H])C([H])(C([H])([H])[H])C([H])([H])[H],0.25944771,0.29918277,0.00440567,0.01366646,0.27226825,0.30203677,0.0057504,0.01203378,0.27226825,0.30203677,0.0057504,0.01203378,0.25961561,0.29823915,0.003,0.0091
+[H]C([H])([H])OC([H])([H])C#CC([H])([H])OC([H])([H])[H],0.25664194,0.26224928,0.00385981,0.01173362,0.23363101,0.24290699,0.00014444,0.00298321,0.23363101,0.24290699,0.00014444,0.00298321,0.23200952,0.24149084,0.0,0.0011
+[H]C1([H])C2([H])N3C4([H])C3([H])C2([H])C([H])([H])C14[H],0.25319325,0.26183712,0.01169688,0.01083233,0.26843315,0.28210565,0.00738745,0.00471674,0.26843315,0.28210565,0.00738745,0.00471674,0.26802018,0.27240805,0.0102,0.0073
+[H]C1([H])C(=O)C2(C([H])([H])C([H])([H])[H])N1C2([H])[H],0.16852015,0.2190891,0.00379393,0.07977071,0.16339058,0.21433274,0.00290569,0.05458204,0.16339058,0.21433274,0.00290569,0.05458204,0.16425111,0.22533216,0.0022,0.0693
+[H]OC([H])(C([H])([H])[H])C(O[H])(C([H])=O)C([H])([H])[H],0.15784248,0.25030812,0.00020542,0.01370982,0.15302439,0.2160397,0.00036339,0.01002436,0.15302439,0.2160397,0.00036339,0.01002436,0.15365628,0.23792616,0.0002,0.0119
+[H]OC([H])([H])C1(C#N)C([H])([H])C1([H])C([H])([H])[H],0.28214529,0.28837811,0.00260764,0.00404532,0.26196131,0.27200667,0.00213875,0.00418055,0.26196131,0.27200667,0.00213875,0.00418055,0.26110763,0.27659012,0.0018,0.0165
+[H]N1C([H])([H])C2(C([H])([H])[H])OC(=O)C12[H],0.20463349,0.23572466,0.00114789,0.00189603,0.19382556,0.23039204,0.00179558,0.00063684,0.19382556,0.23039204,0.00179558,0.00063684,0.19967378,0.23299072,0.001,0.0017
+[H]c1c([H])c(N([H])C([H])([H])C([H])([H])[H])n([H])c1[H],0.21689393,0.23451849,0.02934556,0.12426215,0.22008563,0.23270055,0.10310089,0.11288583,0.22008563,0.23270055,0.10310089,0.11288583,0.21226043,0.22611492,0.0481,0.1635
+[H]C1=C([H])C([H])([H])c2c([H])c([H])n([H])c21,0.17926935,0.21307378,0.20707601,0.00076769,0.17128591,0.21037521,0.19259823,0.01603449,0.17128591,0.21037521,0.19259823,0.01603449,0.17104606,0.2086296,0.1983,0.0007
+[H]Oc1c(C([H])([H])[H])c([H])c(N([H])[H])n1[H],0.18989282,0.20992323,0.00056208,0.00258917,0.18990462,0.2172519,0.00028503,0.00635179,0.18990462,0.2172519,0.00028503,0.00635179,0.18276542,0.20327889,0.0003,0.0027
+[H]OC([H])([H])C(OC([H])([H])[H])(C([H])=O)C([H])([H])[H],0.15640635,0.24222959,0.00057224,0.01342823,0.14944317,0.2179497,0.00055604,0.00697945,0.14944317,0.2179497,0.00055604,0.00697945,0.1512933,0.23710297,0.0003,0.0062
+[H]c1noc(=O)nc1N([H])[H],0.14675844,0.17856412,0.00298518,0.01918751,0.14081206,0.17513173,0.00237922,0.02026435,0.14081206,0.17513173,0.00237922,0.02026435,0.15153584,0.1853489,0.0032,0.0278
+[H]N([H])C1(C#N)C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],0.24066671,0.27296826,0.02321167,0.05850942,0.23785823,0.2544942,0.01427248,0.05834687,0.23785823,0.2544942,0.01427248,0.05834687,0.23728672,0.25925547,0.0192,0.0135
+[H]OC1(C2([H])OC2([H])[H])C([H])([H])C1([H])C([H])([H])[H],0.26761796,0.28454466,0.00317041,0.01291721,0.27599892,0.2932646,0.00324665,0.00536682,0.27599892,0.2932646,0.00324665,0.00536682,0.26784746,0.28464557,0.0018,0.0091
+[H]C(=NC([H])([H])[H])OC([H])([H])C1([H])N([H])C1([H])[H],0.22525274,0.26368178,0.00070645,0.32986736,0.21654477,0.25958506,0.00122659,0.00582464,0.21654477,0.25958506,0.00122659,0.00582464,0.21625876,0.25892472,0.0004,0.3344
+[H]c1nc(C([H])(C([H])([H])[H])C([H])([H])[H])no1,0.23058262,0.26059748,0.0048461,0.03681897,0.22210537,0.2604443,0.00461843,0.05299502,0.22210537,0.2604443,0.00461843,0.05299502,0.22912102,0.25938041,0.004,0.0785
+[H]C([H])([H])OC(=NC1([H])C([H])([H])C1([H])[H])C([H])([H])[H],0.23714157,0.26383872,0.00184976,2.567e-05,0.22677109,0.25024062,0.00180756,0.41185529,0.22677109,0.25024062,0.00180756,0.41185529,0.22999565,0.25268836,0.0012,0.416
+[H]OC([H])(C(=O)C([H])([H])C([H])=O)C([H])([H])[H],0.15998755,0.17263039,0.00372763,0.00086641,0.15381764,0.16838013,0.00516883,0.0012104,0.15381764,0.16838013,0.00516883,0.0012104,0.15558562,0.16967164,0.002,0.0009
+[H]N1C([H])([H])C1([H])C1([H])N(C([H])([H])[H])C1([H])C([H])([H])[H],0.24082432,0.2452908,0.02061174,0.00222873,0.24838457,0.25022727,0.02177846,4.052e-05,0.24838457,0.25022727,0.02177846,4.052e-05,0.2462756,0.25057895,0.0171,0.0021
+[H]C([H])([H])N=C(OC([H])([H])[H])C([H])([H])OC([H])([H])[H],0.22060608,0.25693104,0.0032402,0.0526199,0.20809375,0.24265798,0.00264431,0.0103755,0.20809375,0.24265798,0.00264431,0.0103755,0.21289252,0.25511749,0.0021,0.0668
+[H]ON=C1C([H])([H])C([H])(C([H])([H])C([H])([H])[H])C1([H])[H],0.22706866,0.24698139,0.00433935,0.23362147,0.21792031,0.24558467,0.00399597,0.20165589,0.21792031,0.24558467,0.00399597,0.20165589,0.22350205,0.24887378,0.0035,0.2312
+[H]C([H])([H])N(C([H])([H])[H])C([H])(C#N)C([H])([H])C([H])([H])[H],0.23591307,0.26114382,0.00133473,0.04225853,0.23048702,0.24195072,0.00577559,0.01221238,0.23048702,0.24195072,0.00577559,0.01221238,0.2385803,0.2586491,0.0004,0.0181
+[H]c1nc([H])n([H])c1OC([H])([H])C([H])([H])[H],0.23170984,0.25042345,0.00138347,0.02602772,0.23434724,0.24402419,0.22945234,3.816e-05,0.23434724,0.24402419,0.22945234,3.816e-05,0.22875353,0.22918349,0.0014,0.2323
+[H]C1([H])OC(=O)C1([H])N1C([H])([H])C1([H])[H],0.2054585,0.26430799,0.00470836,0.00240205,0.19330488,0.24777862,0.00629227,0.00517747,0.19330488,0.24777862,0.00629227,0.00517747,0.20001188,0.25968176,0.0036,0.0035
+[H]C(=O)C([H])(N1C([H])([H])C([H])([H])C1([H])[H])C([H])([H])[H],0.15975385,0.20464188,0.00017174,0.00440526,0.15376533,0.173292,0.00012362,0.00213916,0.15376533,0.173292,0.00012362,0.00213916,0.15488738,0.19422018,0.0001,0.0027
+[H]OC1(C2([H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C1([H])[H],0.25826171,0.28874976,0.01301778,0.00907874,0.26982094,0.28981852,0.00817653,0.00054217,0.26982094,0.28981852,0.00817653,0.00054217,0.25947964,0.28815881,0.0086,0.0025
+[H]C1([H])C([H])([H])C23OC2(C1([H])[H])C([H])([H])C3([H])[H],0.26363117,0.27321374,0.00965805,0.00279901,0.27773195,0.29263356,0.00479557,0.02033441,0.27773195,0.29263356,0.00479557,0.02033441,0.27093073,0.2807575,0.008,0.0043
+[H]C#Cc1c([H])oc(C([H])([H])[H])c1[H],0.22157123,0.23318509,0.08285568,0.03413988,0.20821718,0.21799122,0.09365259,3.77e-05,0.20821718,0.21799122,0.09365259,3.77e-05,0.20497304,0.2179235,0.0988,0.0
+[H]OC([H])([H])C(=O)C1([H])C([H])([H])C1([H])C([H])([H])[H],0.17824082,0.2445919,0.00029083,0.10236191,0.17558028,0.21041754,0.00045347,0.0559155,0.17558028,0.21041754,0.00045347,0.0559155,0.1770509,0.23798128,0.0003,0.0946
+[H]OC([H])([H])C1([H])N2C([H])([H])C2([H])C1([H])C([H])([H])[H],0.25375081,0.26367562,0.02893457,0.00329201,0.26441304,0.27327318,0.01832019,0.00190991,0.26441304,0.27327318,0.01832019,0.00190991,0.25980671,0.2723713,0.0209,0.0018
+[H]C([H])([H])C(=O)C1=NC([H])([H])C([H])([H])O1,0.14622089,0.20516492,7.443e-05,0.00307222,0.13751344,0.18651035,1.244e-05,0.07151618,0.13751344,0.18651035,1.244e-05,0.07151618,0.14225296,0.19682204,0.0001,0.0924
+[H]c1noc2c([H])noc12,0.19954264,0.23582172,0.12939707,0.21326368,0.20344499,0.20368886,0.00945594,0.15668121,0.20344499,0.20368886,0.00945594,0.15668121,0.19850516,0.21383697,0.1678,0.0095
+[H]C#CC([H])([H])C([H])(C#N)N([H])C([H])([H])[H],0.24579141,0.26820827,0.00491803,1.642e-05,0.22548847,0.239127,0.0052039,0.00919663,0.22548847,0.239127,0.0052039,0.00919663,0.23877139,0.24107557,0.0014,0.0028
+[H]ON=C(C([H])([H])OC([H])([H])[H])C([H])([H])C([H])([H])[H],0.22477099,0.24727594,0.00371674,0.11045175,0.21406068,0.2299956,0.00361521,0.00211469,0.21406068,0.2299956,0.00361521,0.00211469,0.22005496,0.24688197,0.0024,0.0092
+[H]N1C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])C#N,0.23795062,0.26347585,0.00926063,0.03066601,0.23000478,0.24873042,0.00112132,0.00703455,0.23000478,0.24873042,0.00112132,0.00703455,0.23672078,0.26047554,0.0052,0.0185
+[H]N1C2([H])C1([H])C1(C([H])([H])[H])C([H])([H])C21[H],0.22231292,0.24116098,0.00186321,0.00295739,0.23328153,0.24676484,0.00134733,0.00101605,0.23328153,0.24676484,0.00134733,0.00101605,0.22504552,0.24270724,0.0018,0.0017
+[H]C([H])([H])C([H])([H])C1(C([H])(C([H])([H])[H])C([H])([H])[H])OC1([H])[H],0.28190413,0.28953331,0.01615606,0.00268063,0.29865129,0.30437986,0.01095198,0.0010993,0.29865129,0.30437986,0.01095198,0.0010993,0.2944062,0.30292469,0.0089,0.0072
+[H]N1C2=NC([H])([H])C([H])([H])OC2([H])C1([H])[H],0.21372601,0.23490692,0.00496401,0.09112287,0.20953192,0.23819105,0.00278985,0.04290224,0.20953192,0.23819105,0.00278985,0.04290224,0.21206198,0.2385068,0.0052,0.0953
+[H]OC12C([H])([H])N(C([H])=O)C1([H])C2([H])[H],0.20554539,0.23992416,0.00709121,0.19809866,0.20179224,0.24772455,0.00426025,0.17728187,0.20179224,0.24772455,0.00426025,0.17728187,0.2015186,0.2452062,0.0045,0.1757
+[H]C#CC(O[H])(C(=O)C([H])([H])[H])C([H])([H])[H],0.16589131,0.25269321,0.00252604,0.00639596,0.15973232,0.22401783,0.00362235,0.00073596,0.15973232,0.22401783,0.00362235,0.00073596,0.16192855,0.2275408,0.0025,0.001
+[H]ON=C(C(=O)N([H])C([H])([H])[H])C([H])([H])[H],0.20741182,0.23433019,0.07933176,0.27355299,0.16982662,0.19486363,0.00053181,0.04846507,0.16982662,0.19486363,0.00053181,0.04846507,0.17928526,0.20692443,0.0002,0.0653
+[H]C#CC([H])(N=C([H])OC([H])([H])[H])C([H])([H])[H],0.2293139,0.26037858,0.00130269,0.37142222,0.22003869,0.24504279,0.00096727,0.00378298,0.22003869,0.24504279,0.00096727,0.00378298,0.22135589,0.23905436,0.0007,0.0011
+[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]C([H])([H])C(=O)C#CC1([H])C([H])([H])C1([H])[H],0.15474712,0.21388046,0.00018327,0.00024431,0.14633873,0.18517243,0.00015919,0.00018009,0.14633873,0.18517243,0.00015919,0.00018009,0.1522598,0.18739216,0.0002,0.0001
+[H]C([H])([H])C([H])(C#CC([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H],0.26697501,0.27573685,0.00070766,0.02589674,0.24292294,0.25173375,0.00011013,0.01266385,0.24292294,0.25173375,0.00011013,0.01266385,0.24068603,0.24824169,0.0003,0.0124
+[H]OC([H])([H])C1(C([H])([H])[H])OC1([H])C([H])([H])C([H])([H])[H],0.27707631,0.28971349,0.00274655,0.01365557,0.29038727,0.30122137,0.00147291,0.01176056,0.29038727,0.30122137,0.00147291,0.01176056,0.27872893,0.30500838,0.0012,0.0328
+[H]c1oc([H])c(N([H])[H])c1N([H])[H],0.21276002,0.21295899,0.0079912,0.00142957,0.21976005,0.22213107,0.00376565,0.00632514,0.21976005,0.22213107,0.00376565,0.00632514,0.20745362,0.20859285,0.0019,0.0035
+[H]C(=O)C1([H])C([H])([H])C(=O)C([H])([H])C1([H])[H],0.16194855,0.16276416,0.00030411,2.859e-05,0.15665205,0.15832372,0.00013431,0.00031352,0.15665205,0.15832372,0.00013431,0.00031352,0.15750026,0.15940387,0.0,0.0002
+[H]C(=O)C1([H])C2([H])C([H])([H])C([H])(C([H])([H])[H])C12[H],0.15895062,0.25892687,8.881e-05,0.00182442,0.15246719,0.23841402,7.793e-05,0.00356497,0.15246719,0.23841402,7.793e-05,0.00356497,0.15462646,0.25216652,0.0001,0.0073
+[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]C#CC(O[H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H],0.26316978,0.27104738,0.00212735,0.01687762,0.24262772,0.25758854,0.0001897,0.00384399,0.24262772,0.25758854,0.0001897,0.00384399,0.23647456,0.2503364,0.0001,0.0027
+[H]C#Cc1onc([H])c1[H],0.21766995,0.22400926,0.32755767,0.00273197,0.19931067,0.1998101,0.27796936,0.00091801,0.19931067,0.1998101,0.27796936,0.00091801,0.19668606,0.20498039,0.2807,0.0005
+[H]OC([H])([H])C1([H])OC([H])([H])OC1([H])[H],0.27940374,0.29147913,0.01110511,0.00499157,0.28662047,0.30100637,0.00983081,0.00636141,0.28662047,0.30100637,0.00983081,0.00636141,0.27972851,0.29343601,0.0066,0.0083
+[H]C([H])([H])C1([H])C2([H])C([H])([H])C1([H])C1([H])OC12[H],0.27421025,0.28766743,0.03508223,0.0066339,0.29326512,0.30349971,0.00384101,0.01954536,0.29326512,0.30349971,0.00384101,0.01954536,0.28813676,0.29368591,0.0221,0.0046
+[H]C(=O)OC([H])([H])C([H])=O,0.1607663,0.2188628,0.00017074,0.00127876,0.15581776,0.21289702,0.00012147,0.00162965,0.15581776,0.21289702,0.00012147,0.00162965,0.15543127,0.21068756,0.0001,0.0013
+[H]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]C1([H])OC12C([H])([H])C([H])([H])N1C([H])([H])C12[H],0.26313728,0.27827078,0.00238662,0.01943199,0.27193937,0.27759298,0.00634253,0.0278434,0.27193937,0.27759298,0.00634253,0.0278434,0.27219858,0.28431483,0.0009,0.0235
+[H]C1([H])C([H])([H])C23C([H])([H])C([H])([H])C2([H])OC13[H],0.23537354,0.26490559,0.00198165,0.01771406,0.25372182,0.28087572,5.265e-05,0.01970737,0.25372182,0.28087572,5.265e-05,0.01970737,0.24859449,0.27721854,0.0008,0.0139
+[H]C(=O)C1(C#N)N([H])C1([H])[H],0.16584514,0.21952107,0.00018368,0.08444102,0.16233064,0.19965908,9.297e-05,0.05717473,0.16233064,0.19965908,9.297e-05,0.05717473,0.16193223,0.21467118,0.0002,0.0696
+[H]N=C([H])N(C([H])=N[H])C([H])=NC([H])([H])[H],0.2161759,0.21882479,0.27060334,0.36660974,0.19395544,0.20492478,0.00285914,0.00085497,0.19395544,0.20492478,0.00285914,0.00085497,0.19724465,0.21005179,0.0022,0.0008
+[H]c1nc([H])n(C(=O)C([H])([H])[H])n1,0.18522079,0.20808951,0.00117946,0.00263347,0.17692727,0.19437676,0.00127795,0.00189768,0.17692727,0.19437676,0.00127795,0.00189768,0.182578,0.20928006,0.001,0.0025
+[H]C(=O)C1(C([H])=O)N([H])C1([H])C([H])([H])[H],0.15848771,0.16168488,0.0002777,0.00018663,0.15196188,0.1568003,0.00060127,0.00029044,0.15196188,0.1568003,0.00060127,0.00029044,0.15475141,0.15761418,0.0002,0.0002
+[H]C1=C([H])C2([H])OC1([H])C21C([H])([H])C1([H])[H],0.19260721,0.2331912,0.00460386,0.05463221,0.1939097,0.22367829,0.00515138,0.04647129,0.1939097,0.22367829,0.00515138,0.04647129,0.20599099,0.22587973,0.0155,0.0568
+[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)Oc1nc([H])c([H])n1[H],0.21304501,0.23157794,0.00149806,0.25194785,0.20244589,0.2057189,0.08800202,0.04359241,0.20244589,0.2057189,0.08800202,0.04359241,0.20462024,0.21893411,0.0016,0.1758
+[H]c1nnnc(N([H])C([H])([H])[H])n1,0.12377422,0.1590208,0.00662946,0.05544215,0.11213272,0.14894486,0.00583162,0.00023559,0.11213272,0.14894486,0.00583162,0.00023559,0.12169172,0.15613686,0.0059,0.0001
+[H]C([H])([H])C(C#N)(N1C([H])([H])C1([H])[H])C([H])([H])[H],0.27433704,0.28243146,0.00767245,0.06290662,0.25289737,0.26237233,0.0290761,3.84e-05,0.25289737,0.26237233,0.0290761,3.84e-05,0.27078373,0.27776978,0.0199,0.0
+[H]ON=C1C([H])([H])C2([H])C([H])(O[H])C12[H],0.22922122,0.24388156,0.06229154,0.23287074,0.22040755,0.23955197,0.03188286,0.20745039,0.22040755,0.23955197,0.03188286,0.20745039,0.2259128,0.2438722,0.0427,0.2351
+[H]C([H])([H])C([H])([H])C12C([H])([H])C1([H])C([H])([H])C2([H])C([H])([H])[H],0.27005703,0.28733335,0.0198399,0.03344719,0.2781546,0.29918986,0.02174181,0.04043217,0.2781546,0.29918986,0.02174181,0.04043217,0.27175391,0.28924659,0.0149,0.0366
+[H]C1([H])OC(=O)C([H])([H])C([H])(C([H])([H])[H])O1,0.21308383,0.28157577,0.00100411,0.12075549,0.20717524,0.26753011,0.00101311,0.01074846,0.20717524,0.26753011,0.00101311,0.01074846,0.2082768,0.28199962,0.0008,0.0169
+[H]N1C([H])([H])C1([H])C1(C([H])([H])[H])N([H])C1([H])[H],0.25620514,0.26007855,0.01341428,0.00319295,0.25723411,0.26526253,0.00685726,0.00273706,0.25723411,0.26526253,0.00685726,0.00273706,0.25501092,0.25918564,0.0108,0.0046
+[H]C#CC1([H])OC(C([H])([H])[H])(C([H])([H])[H])C1([H])[H],0.2463612,0.25598712,0.01723673,0.00158491,0.2306075,0.24113431,0.00541294,0.00761674,0.2306075,0.24113431,0.00541294,0.00761674,0.22683154,0.24328788,0.002,0.0056
+[H]N=C1OC([H])(C2([H])N([H])C2([H])[H])C1([H])[H],0.25415348,0.27181707,0.00929756,0.01301289,0.24451567,0.2540078,0.00847573,0.00534738,0.24451567,0.2540078,0.00847573,0.00534738,0.24574641,0.2708609,0.0073,0.0118
+[H]C([H])([H])OC(=O)C(=O)C([H])([H])C([H])([H])[H],0.13311016,0.20398138,-1.1e-07,0.00019019,0.12472481,0.19416949,3.983e-05,0.00030485,0.12472481,0.19416949,3.983e-05,0.00030485,0.12932455,0.19967011,0.0,0.0002
+[H]C(=O)c1nn([H])c([H])c1C([H])([H])[H],0.14489272,0.2016679,0.00017917,0.08321304,0.1373267,0.19403544,0.00010651,0.04853165,0.1373267,0.19403544,0.00010651,0.04853165,0.14054045,0.20029117,0.0002,0.0752
+[H]OC1(C([H])([H])C([H])([H])[H])C([H])([H])C1([H])C#N,0.27647566,0.28784703,0.01146401,0.01537926,0.26300051,0.27451411,0.00087548,0.00426099,0.26300051,0.27451411,0.00087548,0.00426099,0.26175074,0.27312834,0.0009,0.0017
+[H]C([H])([H])OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])C([H])([H])[H],0.27254561,0.27505785,0.04986874,0.01740014,0.28849104,0.28901391,0.00271025,0.09548236,0.28849104,0.28901391,0.00271025,0.09548236,0.27821444,0.27908173,0.0695,0.0002
+[H]C(=O)N1C2([H])C(=O)C([H])([H])C12[H],0.16759537,0.19216186,0.00018937,0.01439571,0.16072908,0.18957465,0.00015294,0.00757079,0.16072908,0.18957465,0.00015294,0.00757079,0.16258269,0.18861959,0.0002,0.0075
+[H]C(=O)C1(OC([H])([H])[H])C([H])([H])C1([H])C([H])([H])[H],0.16465342,0.23829158,9.384e-05,0.1153597,0.15817756,0.21977172,0.00012938,0.05113629,0.15817756,0.21977172,0.00012938,0.05113629,0.16006536,0.23363751,0.0001,0.0929
+[H]C1([H])C2([H])C([H])([H])C3([H])C1([H])C23[H],0.28054801,0.28970923,0.01092682,0.00203203,0.29576461,0.30704999,0.00398259,0.00484601,0.29576461,0.30704999,0.00398259,0.00484601,0.28582155,0.28944504,0.0079,0.0003
+[H]OC1([H])C([H])([H])C([H])([H])C12OC2([H])C([H])([H])[H],0.26026139,0.27396514,0.00411712,0.00943443,0.26775613,0.27865555,0.00096881,0.01459151,0.26775613,0.27865555,0.00096881,0.01459151,0.26138325,0.28074647,0.0047,0.0084
+[H]C([H])([H])C12C(=O)OC([H])([H])C1([H])C2([H])[H],0.2183346,0.28343979,0.0009314,0.10001619,0.21206533,0.27957302,0.00127547,0.04853318,0.21206533,0.27957302,0.00127547,0.04853318,0.21326369,0.28500572,0.0008,0.0749
+[H]C([H])([H])C1([H])C2([H])C(=O)C3([H])N2C31[H],0.1762864,0.2327517,0.00164243,0.08273498,0.17069488,0.2289025,0.00091844,0.04782211,0.17069488,0.2289025,0.00091844,0.04782211,0.17196479,0.23835245,0.0008,0.064
+[H]C([H])([H])OC1([H])C([H])([H])OC1(C([H])([H])[H])C([H])([H])[H],0.26695739,0.26862213,0.00338108,0.01017487,0.27496559,0.28256544,0.00622176,0.01375421,0.27496559,0.28256544,0.00622176,0.01375421,0.27494375,0.27770363,0.0059,0.0149
+[H]N=c1oc([H])c(C([H])([H])[H])c([H])c1[H],0.1591922,0.20258559,0.11389033,0.00108111,0.1524329,0.18767408,0.09363245,0.00139949,0.1524329,0.18767408,0.09363245,0.00139949,0.15457134,0.2070751,0.1139,0.0012
+[H]C#CC([H])([H])C1(O[H])C([H])([H])C1([H])[H],0.26952262,0.27378272,0.00154041,0.01099007,0.24761312,0.25870488,0.00069258,0.00710463,0.24761312,0.25870488,0.00069258,0.00710463,0.24134017,0.25264794,0.0002,0.0027
+[H]N1C(=O)C([H])([H])C1([H])C1([H])C([H])([H])C1([H])[H],0.22619231,0.26929779,0.00059129,0.05187279,0.22115339,0.28171238,0.00100493,0.06547482,0.22115339,0.28171238,0.00100493,0.06547482,0.21989326,0.27301074,0.0006,0.0007
+[H]OC([H])([H])c1c(C([H])([H])[H])nnn1[H],0.22383444,0.23294097,0.00789069,0.08518355,0.21234374,0.2366194,0.00874549,0.127618,0.21234374,0.2366194,0.00874549,0.127618,0.21730244,0.23174125,0.009,0.1367
+[H]N1C([H])([H])C12C([H])([H])C([H])([H])C2([H])C#N,0.25685414,0.28052438,0.00343755,0.02812971,0.24636282,0.26454226,0.01278372,0.022769,0.24636282,0.26454226,0.01278372,0.022769,0.25597743,0.27018104,0.0035,0.002
+[H]C([H])([H])C1([H])C([H])([H])C1([H])C([H])([H])C([H])([H])C#N,0.29883858,0.30621798,0.00920318,0.00320247,0.28627202,0.29373686,0.00017979,0.02337376,0.28627202,0.29373686,0.00017979,0.02337376,0.2819445,0.291209,0.0,0.0093
+[H]OC1([H])C([H])([H])C1(O[H])C([H])([H])OC([H])([H])[H],0.26454683,0.27602832,0.01163597,0.03341337,0.27380501,0.28220314,0.00460354,0.04632961,0.27380501,0.28220314,0.00460354,0.04632961,0.26286792,0.27679959,0.0072,0.0313
+[H]OC([H])([H])C([H])(OC([H])=O)C([H])([H])[H],0.21831474,0.28586533,0.00101539,0.17351722,0.21268779,0.2626457,0.00120996,0.02112927,0.21268779,0.2626457,0.00120996,0.02112927,0.21057363,0.28495059,0.001,0.0751
+[H]C1([H])C(=O)C2([H])C3([H])N1C2([H])C3([H])[H],0.15412757,0.2259794,7.02e-06,0.00077553,0.14917756,0.21400556,5.18e-06,0.00067153,0.14917756,0.21400556,5.18e-06,0.00067153,0.15334758,0.23175962,0.0,0.0009
+[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]N1C([H])([H])C1([H])C1([H])OC([H])([H])C([H])([H])O1,0.26351494,0.28250079,0.00464144,0.02158743,0.27126593,0.29497603,0.00536429,0.03541158,0.27126593,0.29497603,0.00536429,0.03541158,0.26167357,0.28932009,0.0036,0.0222
+[H]C1([H])OC([H])([H])C2([H])C([H])([H])C2([H])OC1([H])[H],0.26741834,0.27843135,0.02038419,0.03430388,0.27449278,0.28882025,0.01753392,0.02055019,0.27449278,0.28882025,0.01753392,0.02055019,0.27446601,0.28557901,0.0185,0.0211
+[H]N1C([H])([H])C12C([H])(C([H])([H])[H])N1C([H])([H])C12[H],0.25075549,0.2610908,0.00941851,0.00305383,0.25912571,0.2697675,0.00575554,0.00414798,0.25912571,0.2697675,0.00575554,0.00414798,0.25445233,0.26815983,0.0069,0.0058
+[H]C([H])([H])OC1(C([H])([H])[H])C([H])([H])C1([H])C([H])([H])C([H])([H])[H],0.27382919,0.29143479,0.00085301,0.03262019,0.28273045,0.29769954,0.000245,0.01274207,0.28273045,0.29769954,0.000245,0.01274207,0.28033855,0.2939946,0.0002,0.03
+[H]C#CC([H])([H])OC1([H])C([H])([H])C1([H])O[H],0.25267898,0.25866235,0.0012566,0.00078832,0.23125327,0.23734494,0.00150262,0.0024775,0.23125327,0.23734494,0.00150262,0.0024775,0.22854038,0.24632705,0.0001,0.0082
+[H]c1onc(N([H])C([H])([H])[H])c1N([H])[H],0.21136635,0.21518235,0.13404777,0.00761418,0.21156918,0.22606399,0.13035197,0.01142422,0.21156918,0.22606399,0.13035197,0.01142422,0.21259852,0.21431839,0.0096,0.1553
+[H]C#Cc1nc([H])c(C([H])([H])[H])n1[H],0.2014687,0.22651336,0.44005824,0.00011875,0.19431564,0.20658785,0.45495174,2.876e-05,0.19431564,0.20658785,0.45495174,2.876e-05,0.19165876,0.20811878,0.4359,0.0
+[H]C#CC1([H])C([H])([H])C1([H])OC([H])=O,0.21565171,0.25469879,0.00203591,0.00138685,0.20902864,0.23390368,0.00295129,0.00081776,0.20902864,0.23390368,0.00295129,0.00081776,0.2081739,0.22948116,0.0023,0.001
+[H]OC([H])(C([H])=O)C([H])(C([H])([H])[H])C([H])([H])[H],0.16902681,0.23470264,0.00019162,0.04413401,0.16463323,0.20268074,0.0001863,0.02851798,0.16463323,0.20268074,0.0001863,0.02851798,0.16465535,0.22534686,0.0001,0.0369
+[H]c1nnn(C([H])([H])[H])c1N([H])[H],0.22149401,0.22474568,0.03440046,0.04924141,0.21467637,0.22812604,0.01839684,0.06440888,0.21467637,0.22812604,0.01839684,0.06440888,0.21597579,0.21811827,0.0202,0.0143
+[H]OC([H])([H])C(=O)N([H])C([H])([H])C([H])([H])[H],0.21328031,0.25255091,0.00220061,0.019461,0.20985179,0.26059854,0.00195185,0.07567482,0.20985179,0.26059854,0.00195185,0.07567482,0.21055158,0.25252299,0.0014,0.0071
+[H]Oc1nc(C([H])([H])[H])nc([H])c1[H],0.19724458,0.24064281,0.05392202,0.10543245,0.17449114,0.19427021,0.00119785,0.00236486,0.17449114,0.19427021,0.00119785,0.00236486,0.18371355,0.20237853,0.0013,0.0023
+[H]OC([H])(C([H])([H])C([H])([H])[H])C1([H])OC1([H])C([H])([H])[H],0.26610007,0.29035678,0.01801715,0.04825733,0.27751422,0.30043988,0.00601124,0.00012715,0.27751422,0.30043988,0.00601124,0.00012715,0.26936153,0.30131874,0.0095,0.0166
+[H]N=C1OC([H])([H])C([H])([H])N([H])C1([H])[H],0.22176022,0.24155728,0.00167363,0.03177648,0.21148994,0.23687555,0.00233027,0.01367173,0.21148994,0.23687555,0.00233027,0.01367173,0.21951842,0.23783796,0.001,0.0182
+[H]c1nn(C([H])([H])C([H])([H])[H])c([H])c1C([H])([H])[H],0.22791844,0.26101069,0.08692278,0.02367558,0.23606562,0.2516085,0.10862269,0.0064603,0.23606562,0.2516085,0.10862269,0.0064603,0.23053219,0.25072962,0.1076,0.0479
+[H]C#CC(=N[H])N([H])C(=O)N([H])[H],0.20849446,0.21777904,0.00226525,0.2164426,0.18983351,0.19528707,0.00031903,0.00095042,0.18983351,0.19528707,0.00031903,0.00095042,0.19655744,0.21479613,0.0011,0.1369
+[H]c1nnc([H])n1C([H])([H])[H],0.22319413,0.2677066,1.09e-06,0.11697263,0.21463328,0.23923322,6.48e-06,0.01790726,0.21463328,0.23923322,6.48e-06,0.01790726,0.22737543,0.24022299,0.0,0.0134
+[H]ON=C1C([H])([H])C([H])([H])C([H])(O[H])C1([H])[H],0.22822733,0.24825216,0.00434241,0.23057517,0.21940838,0.24622286,0.00374671,0.17034616,0.21940838,0.24622286,0.00374671,0.17034616,0.22503817,0.24959774,0.0033,0.2267
+[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]OC1([H])C([H])([H])OC([H])([H])C([H])([H])C1([H])[H],0.25984444,0.27601783,0.00837083,0.01072191,0.26840276,0.28514509,0.00716916,0.0078211,0.26840276,0.28514509,0.00716916,0.0078211,0.26045717,0.28252881,0.006,0.0064
+[H]OC([H])([H])C1([H])C([H])([H])C2([H])C([H])([H])C12O[H],0.26611846,0.26958318,0.00305905,0.0073872,0.26820542,0.27813684,0.00398662,0.00213986,0.26820542,0.27813684,0.00398662,0.00213986,0.26354779,0.2671088,0.0017,0.0051
+[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]OC12C3([H])OC([H])([H])C1([H])C2([H])C3([H])[H],0.24523574,0.26634988,0.00347624,0.00485649,0.26087812,0.27438207,0.0034134,0.00067644,0.26087812,0.27438207,0.0034134,0.00067644,0.24758021,0.27431901,0.0031,0.0013
+[H]C([H])([H])C([H])([H])C(=O)C1([H])OC1([H])[H],0.16543831,0.25064671,0.00026016,0.01560109,0.15969534,0.2350116,0.00017803,0.01091362,0.15969534,0.2350116,0.00017803,0.01091362,0.16204983,0.25371367,0.0001,0.0137
+[H]C(=NC([H])([H])[H])OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],0.22565496,0.26193715,0.00064551,0.35940846,0.21650103,0.26375121,0.00110928,0.37250941,0.21650103,0.26375121,0.00110928,0.37250941,0.21659685,0.25745842,0.0004,0.3506
+[H]C([H])([H])C([H])([H])C1([H])OC1([H])C1([H])OC1([H])[H],0.29004438,0.29534281,0.06601019,0.01822089,0.29214477,0.30300051,0.02168278,0.01669981,0.29214477,0.30300051,0.02168278,0.01669981,0.29859194,0.30480258,0.0202,0.0441
+[H]OC([H])([H])C#CC([H])([H])C([H])([H])C([H])=O,0.16128413,0.2550592,0.00023971,0.00205136,0.1553361,0.22033836,0.0004351,0.0182151,0.1553361,0.22033836,0.0004351,0.0182151,0.15582449,0.22770984,0.0002,0.0008
+[H]N([H])C(=O)C([H])([H])OC([H])(C([H])([H])[H])C([H])([H])[H],0.21954256,0.26879046,0.00040586,0.00978514,0.21600905,0.27569561,0.00098345,0.00509829,0.21600905,0.27569561,0.00098345,0.00509829,0.21603826,0.27689147,0.0004,0.0159
+[H]N1C([H])([H])C1([H])C(=O)C(=O)C([H])([H])[H],0.11041124,0.17304526,0.00011642,0.035486,0.10243988,0.15065493,0.00012822,0.04554827,0.10243988,0.15065493,0.00012822,0.04554827,0.10821206,0.17122613,0.0001,0.0201
+[H]c1nnnc(F)n1,0.12425739,0.15110435,0.00697203,0.00041775,0.11117441,0.14729428,0.00629811,0.00042223,0.11117441,0.14729428,0.00629811,0.00042223,0.12212903,0.15550477,0.0064,0.0002
+[H]OC12C([H])=C([H])C([H])(C1([H])[H])C2([H])C([H])([H])[H],0.23209199,0.24530301,0.05038321,0.0247997,0.22164473,0.2361424,0.03469804,0.02592127,0.22164473,0.2361424,0.03469804,0.02592127,0.22153596,0.24373255,0.0664,0.0123
+[H]C1=C([H])C([H])([H])C([H])([H])C([H])([H])C([H])=C([H])C1([H])[H],0.22757324,0.27068743,0.04916926,0.01274298,0.20997163,0.23115288,0.03866642,0.03022579,0.20997163,0.23115288,0.03866642,0.03022579,0.21556419,0.2466431,0.0493,0.0775
+[H]C1=C(C2([H])OC2([H])[H])C([H])([H])OC1([H])[H],0.22538058,0.25611167,0.1007079,0.09083784,0.20942897,0.2413498,0.10332839,0.05698625,0.20942897,0.2413498,0.10332839,0.05698625,0.22569598,0.25920034,0.208,0.1397
+[H]Oc1oc(=O)oc1N([H])[H],0.22595874,0.25159084,0.00040593,0.00279973,0.23385925,0.24208496,0.00011659,0.10066703,0.23385925,0.24208496,0.00011659,0.10066703,0.22106924,0.24454104,0.0003,0.0013
+[H]N([H])c1nn([H])c(=O)n1[H],0.21951828,0.23909353,0.01024471,0.09112668,0.22869314,0.24293867,0.03702451,0.08148875,0.22869314,0.24293867,0.03702451,0.08148875,0.21940817,0.23786736,0.0122,0.0593
+[H]N(c1onnc1C([H])([H])[H])C([H])([H])[H],0.18926726,0.2049649,0.19184539,0.00032066,0.195534,0.21285327,0.17405113,0.00037372,0.195534,0.21285327,0.17405113,0.00037372,0.19079515,0.20330829,0.1738,0.0007
+[H]OC([H])([H])C1([H])C([H])([H])C2([H])OC21C([H])([H])[H],0.26548785,0.27263989,0.00068078,0.00505613,0.27865332,0.28807506,0.00075101,0.00968065,0.27865332,0.28807506,0.00075101,0.00968065,0.2627687,0.28414211,0.0002,0.0057
+[H]n1nnc(C([H])([H])C([H])([H])[H])c1C([H])([H])[H],0.22055753,0.22963572,0.00928331,0.08481109,0.20843275,0.23652353,0.01009526,0.12400807,0.20843275,0.23652353,0.01009526,0.12400807,0.21274184,0.23107608,0.0095,0.1379
+[H]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]N1C2([H])C([H])([H])C([H])([H])OC([H])([H])C12C([H])([H])[H],0.26082674,0.26958108,0.01442708,0.02996555,0.26448363,0.28235921,0.00811527,0.03053195,0.26448363,0.28235921,0.00811527,0.03053195,0.26184997,0.27890166,0.0132,0.0239
+[H]OC1([H])C2=NC([H])([H])C([H])([H])N2C1([H])[H],0.21591647,0.23787627,0.05910783,0.02660271,0.22048081,0.2336302,0.03080362,0.03548523,0.22048081,0.2336302,0.03080362,0.03548523,0.22229667,0.23477307,0.0447,0.0384
+[H]C([H])([H])C1([H])N2C([H])([H])C2([H])C1(C([H])([H])[H])C([H])([H])[H],0.25205811,0.26340092,0.01838224,0.02404439,0.26130539,0.27640964,0.00767411,0.00681819,0.26130539,0.27640964,0.00767411,0.00681819,0.26497734,0.27045299,0.0092,0.0242
+[H]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([H])([H])C1([H])OC2(C([H])([H])C([H])([H])C2([H])[H])C1([H])[H],0.25938127,0.26749181,0.01425695,0.01906883,0.27172433,0.28098233,0.00519444,0.01451239,0.27172433,0.28098233,0.00519444,0.01451239,0.27230883,0.28077955,0.0092,0.0188
+[H]C(=O)N1C([H])([H])C([H])(C#N)C1([H])[H],0.20781552,0.24767621,0.00249042,0.2549547,0.20309353,0.24325334,0.00226232,7.637e-05,0.20309353,0.24325334,0.00226232,7.637e-05,0.20330094,0.25218122,0.0021,0.2218
+[H]C(=O)C([H])([H])OC(=O)C([H])([H])[H],0.16279533,0.22675079,0.00021665,0.00079619,0.15775635,0.22042816,0.00015627,0.00153211,0.15775635,0.22042816,0.00015627,0.00153211,0.15738266,0.22102882,0.0002,0.0009
+[H]c1onnc1[N+](=O)[O-],0.15200215,0.16907492,8.6e-07,0.00040327,0.14615381,0.16124439,5e-08,9.333e-05,0.14615381,0.16124439,5e-08,9.333e-05,0.14999237,0.16475458,0.0,0.0004
+[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(=O)C1([H])N([H])C1([H])C(=O)N([H])[H],0.15956406,0.20458078,0.00027448,0.00458464,0.15122424,0.19622696,0.00011881,0.01392365,0.15122424,0.19622696,0.00011881,0.01392365,0.15438759,0.20233444,0.0002,0.0048
+[H]OC12C([H])([H])C(C([H])([H])[H])=C([H])C1([H])C2([H])[H],0.2320791,0.24489232,0.12595077,0.0034425,0.22040254,0.25236822,0.11681417,0.11308195,0.22040254,0.25236822,0.11681417,0.11308195,0.22435831,0.24210823,0.1563,0.0017
+[H]C(=O)N([H])C([H])(C(=O)C([H])([H])[H])C([H])([H])[H],0.17375049,0.21412712,0.00015703,0.00125424,0.16979108,0.20248412,0.00017654,0.00675117,0.16979108,0.20248412,0.00017654,0.00675117,0.17056832,0.20922493,0.0001,0.0014
+[H]c1nn([H])c([H])c1OC([H])([H])[H],0.21430654,0.23901732,0.09449931,5.635e-05,0.2223864,0.24739361,0.1085072,0.00011201,0.2223864,0.24739361,0.1085072,0.00011201,0.21941552,0.2381687,0.1201,0.0
+[H]C([H])([H])C(=O)C([H])([H])[H],0.17028194,0.2585645,0.0,0.03421965,0.16423003,0.27732207,0.0,0.02630977,0.16423003,0.27732207,0.0,0.02630977,0.16566228,0.2696151,0.0,0.0295
+[H]OC1([H])C([H])([H])OC2(C([H])([H])[H])C([H])([H])C12[H],0.25191414,0.25684329,0.00990926,0.0079459,0.25958725,0.26745972,0.0180523,0.00591792,0.25958725,0.26745972,0.0180523,0.00591792,0.25689983,0.26384913,0.0089,0.0066
+[H]C([H])([H])OC([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H],0.26686193,0.2882838,0.00511235,0.02313966,0.27758898,0.30030384,0.0047085,0.01484819,0.27758898,0.30030384,0.0047085,0.01484819,0.27580369,0.29738289,0.0057,0.0198
+[H]Oc1nn([H])c(C([H])([H])O[H])c1[H],0.22031407,0.24992248,0.05152224,0.12223931,0.2243677,0.2496251,0.05130466,0.18566772,0.2243677,0.2496251,0.05130466,0.18566772,0.22569598,0.24256025,0.0548,0.1803
+[H]C#CC(O[H])(C([H])([H])O[H])C([H])([H])O[H],0.25490827,0.26524107,0.00512896,0.0100882,0.23235962,0.24959492,0.00147321,0.0157931,0.23235962,0.24959492,0.00147321,0.0157931,0.23266733,0.24889216,0.0006,0.0046
+[H]N1C(=O)C([H])([H])C([H])(OC([H])([H])[H])C1([H])[H],0.21739272,0.26156654,0.00040974,0.01943524,0.21390899,0.27162259,0.00082423,0.01314548,0.21390899,0.27162259,0.00082423,0.01314548,0.21384432,0.26264008,0.0004,0.0016
+[H]OC([H])([H])C([H])([H])C1([H])C(=O)C([H])([H])C1([H])[H],0.16086901,0.26706451,0.00016039,0.00228472,0.15660593,0.22639281,0.0003355,0.00227223,0.15660593,0.22639281,0.0003355,0.00227223,0.15698577,0.26313252,0.0002,0.0007
+[H]C([H])([H])C([H])([H])OC1([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],0.26773154,0.28946682,0.02301342,0.00888865,0.28002476,0.29830265,0.02067719,0.00737257,0.28002476,0.29830265,0.02067719,0.00737257,0.2736465,0.29201381,0.0193,0.0088
+[H]c1c([H])n([H])c2c([H])noc12,0.20406315,0.21407896,0.11477554,0.2667105,0.20711661,0.21079302,0.2805125,0.06618702,0.20711661,0.21079302,0.2805125,0.06618702,0.20152595,0.2149762,0.2764,0.098
+[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([H])([H])C12OC3([H])C1([H])C([H])([H])C32[H],0.24745457,0.26677371,0.0014959,0.01001601,0.270718,0.28606059,0.00707057,0.00639626,0.270718,0.28606059,0.00707057,0.00639626,0.26503246,0.2831462,0.0007,0.0113
+[H]C1=C([H])C([H])(C([H])([H])[H])C([H])([H])OC1=O,0.1764776,0.22425901,0.00137037,0.00975085,0.16671866,0.21479605,0.0007102,0.00744996,0.16671866,0.21479605,0.0007102,0.00744996,0.17796228,0.22450898,0.0009,0.0836
+[H]C([H])([H])C1([H])C([H])([H])OC([H])([H])C1([H])C([H])([H])[H],0.26777253,0.28728488,0.01070697,0.00652985,0.2750775,0.30222219,0.00941003,0.02473133,0.2750775,0.30222219,0.00941003,0.02473133,0.27606461,0.29495376,0.0104,0.0069
+[H]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]C(=NC([H])([H])C#N)OC([H])([H])[H],0.23307366,0.26184302,0.00110722,0.34906885,0.22336191,0.25784587,0.00092748,0.00036233,0.22336191,0.25784587,0.00092748,0.00036233,0.22493895,0.25799129,0.0007,0.2959
+[H]C(=O)N1C([H])=C([H])C([H])([H])C1([H])[H],0.20054346,0.20285208,0.00096834,0.45204148,0.19449305,0.20595019,0.00100718,0.4000428,0.19449305,0.20595019,0.00100718,0.4000428,0.19715278,0.20205147,0.0011,0.3964
+[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]c1nn(C([H])([H])C([H])([H])[H])nc1[H],0.23359053,0.2434716,0.15099061,9.844e-05,0.23366343,0.24279906,8.643e-05,0.18708437,0.23366343,0.24279906,8.643e-05,0.18708437,0.23700375,0.23729039,0.0001,0.1977
+[H]c1nn(C(=O)C([H])([H])[H])nc1[H],0.18099246,0.21132869,0.00064275,0.28391078,0.17081093,0.2029052,0.00056281,4.327e-05,0.17081093,0.2029052,0.00056281,4.327e-05,0.17695535,0.21046339,0.0006,0.0
+[H]C#CC1(C(=O)N([H])[H])C([H])([H])C1([H])[H],0.21974636,0.24987331,0.00018078,0.001678,0.21734526,0.23073124,0.00066438,0.00096311,0.21734526,0.23073124,0.00066438,0.00096311,0.21781693,0.22468905,0.0002,0.001
+[H]N([H])C(=O)C([H])(C(=O)C([H])([H])[H])C([H])([H])[H],0.16785527,0.20861585,0.00101397,0.01121435,0.16437406,0.19474508,0.00175696,0.02076716,0.16437406,0.19474508,0.00175696,0.02076716,0.16573946,0.20779171,0.0006,0.0052
+[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]C#CC1([H])OC2([H])C([H])(O[H])C12[H],0.22037115,0.25290885,0.00746449,0.00090888,0.20713699,0.23308833,0.00446105,0.00036534,0.20713699,0.23308833,0.00446105,0.00036534,0.21363853,0.23605929,0.0037,0.0033
+[H]OC1([H])C(=O)C2([H])C([H])(C([H])([H])[H])C12[H],0.16813359,0.23963899,0.00115495,0.08215234,0.16252375,0.22458956,0.00116824,0.01389023,0.16252375,0.22458956,0.00116824,0.01389023,0.16473253,0.23641944,0.0011,0.0622
+[H]c1nc(N([H])C([H])([H])[H])c([H])o1,0.20012953,0.22749949,0.05815317,0.00483948,0.19670068,0.23704063,0.04843636,0.00552419,0.19670068,0.23704063,0.04843636,0.00552419,0.20102983,0.22510064,0.065,0.0056
+[H]N1C([H])([H])C1([H])C(=O)C1([H])C([H])([H])C1([H])[H],0.17053241,0.21789886,0.00019312,0.12143191,0.16919147,0.20007917,1.8e-05,0.09377183,0.16919147,0.20007917,1.8e-05,0.09377183,0.17053524,0.21910683,0.0001,0.1135
+[H]C#CC1([H])OC1([H])C([H])([H])C([H])([H])[H],0.25213074,0.26365821,0.02084233,0.02525941,0.23154628,0.24650316,0.01115449,0.00291506,0.23154628,0.24650316,0.01115449,0.00291506,0.22636114,0.2409396,0.0085,0.0007
+[H]OC1([H])C([H])([H])C([H])(C([H])=O)C1([H])[H],0.16282593,0.27016354,6.12e-06,0.01272823,0.15704543,0.23086173,3.6e-07,0.00812,0.15704543,0.23086173,3.6e-07,0.00812,0.15765461,0.26629664,0.0,0.0033
+[H]OC([H])([H])C([H])(C#N)C(=O)N([H])[H],0.21676163,0.27341157,0.00037437,0.02051554,0.2148707,0.25834512,0.00100306,0.00925877,0.2148707,0.25834512,0.00100306,0.00925877,0.21383697,0.27306954,0.0004,0.0016
+[H]N1C(=O)C2([H])C3([H])C([H])([H])C1([H])C23[H],0.20411233,0.24738119,0.00179566,0.10742854,0.20049464,0.25608399,0.00133898,0.06645572,0.20049464,0.25608399,0.00133898,0.06645572,0.20193754,0.25540781,0.001,0.0815
+[H]C(=O)C12C([H])([H])OC1([H])C2([H])[H],0.16473921,0.21876719,0.00069441,0.09434469,0.159009,0.20624327,0.00043225,0.03790973,0.159009,0.20624327,0.00043225,0.03790973,0.16043653,0.22348367,0.0003,0.0779
+[H]N=C1OC2(C([H])([H])[H])C([H])([H])C2([H])C1([H])[H],0.2482661,0.25761105,0.00822615,0.16709202,0.23996397,0.25776729,0.00799496,0.09718324,0.23996397,0.25776729,0.00799496,0.09718324,0.24156802,0.26088714,0.0064,0.1481
+[H]C([H])([H])C1([H])C([H])([H])OC([H])([H])C1([H])[H],0.26207109,0.28894391,0.01422434,0.00012494,0.27171204,0.29803651,0.01626334,0.00461906,0.27171204,0.29803651,0.01626334,0.00461906,0.26964083,0.29400195,0.0166,0.0002
+[H]C1([H])OC([H])(C([H])([H])C#N)C1=O,0.16615596,0.21422725,0.00035915,0.00346974,0.15982252,0.20261971,0.00041279,0.0061265,0.15982252,0.20261971,0.00041279,0.0061265,0.16035201,0.22117949,0.0003,0.0075
+[H]C([H])(C#N)C#CC1([H])C([H])([H])C1([H])[H],0.25431123,0.26805135,0.00157517,0.05167795,0.22952034,0.24086928,0.00317719,0.03133303,0.22952034,0.24086928,0.00317719,0.03133303,0.22870208,0.24044349,0.0012,0.0246
+[H]N=C1OC([H])([H])C([H])([H])O1,0.27356432,0.2838934,0.01364847,0.01048111,0.27263293,0.28339511,0.00879243,0.01524756,0.27263293,0.28339511,0.00879243,0.01524756,0.27311731,0.27335618,0.0228,0.0008
+[H]OC12C3([H])OC([H])([H])C1([H])N([H])C32[H],0.22694901,0.23134276,0.03123731,0.00627773,0.24022895,0.2486929,0.02555825,0.00635493,0.24022895,0.2486929,0.02555825,0.00635493,0.23365589,0.23741167,0.0245,0.0052
+[H]C12C(=O)C3([H])N1C([H])(C2([H])[H])C3([H])[H],0.15884466,0.18654338,7e-08,0.01844998,0.15390387,0.18082042,1.447e-05,0.01199953,0.15390387,0.18082042,1.447e-05,0.01199953,0.1555158,0.19693963,0.0,0.0141
+[H]C([H])([H])c1nc(C([H])([H])[H])c(C([H])([H])[H])o1,0.23186128,0.2481819,0.21297789,0.00323948,0.22468884,0.23877232,0.23836691,0.00299363,0.22468884,0.23877232,0.23836691,0.00299363,0.22252084,0.24484973,0.2348,0.0007
+[H]N=c1oc([H])c([H])c([H])c1C([H])([H])[H],0.16499712,0.20551702,0.14481155,0.00102415,0.15734546,0.19309066,0.12947146,0.00111873,0.15734546,0.19309066,0.12947146,0.00111873,0.15900698,0.21055158,0.1521,0.001
+[H]C([H])([H])N1C2([H])C1([H])C1([H])C([H])([H])C21[H],0.24965206,0.25166525,0.00410986,0.00316674,0.23360572,0.25709899,0.00034133,0.00602133,0.23360572,0.25709899,0.00034133,0.00602133,0.23009855,0.25373204,0.0007,0.0031
+[H]C1=C2C([H])([H])N3C([H])(C1=O)C23[H],0.11903822,0.13649273,0.0084604,0.04246441,0.12003969,0.13905686,0.00808875,0.02794899,0.12003969,0.13905686,0.00808875,0.02794899,0.12734376,0.14562655,0.0187,0.0355
+[H]N([H])C(=O)N([H])C([H])([H])C(=O)N([H])[H],0.22416565,0.25234437,0.00033682,0.00223397,0.22112575,0.24269716,0.00106696,0.004941,0.22112575,0.24269716,0.00106696,0.004941,0.2207385,0.24850996,0.0004,0.0006
+[H]OC1([H])C2([H])C3([H])C2([H])C2([H])C1([H])C32[H],0.243707,0.25747265,0.00208709,0.00046593,0.26274581,0.26457341,0.00093247,1.426e-05,0.26274581,0.26457341,0.00093247,1.426e-05,0.25003139,0.26040204,0.0013,0.0005
+[H]C1=C(C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])C1([H])[H],0.26313588,0.26702414,0.02242862,0.35383255,0.25463288,0.26331549,0.33200826,0.02580021,0.25463288,0.26331549,0.33200826,0.02580021,0.25047238,0.25581205,0.3329,0.0179
+[H]Oc1noc(C([H])([H])O[H])c1[H],0.2347917,0.24947001,0.04787161,0.19962474,0.2365565,0.24241916,0.06991951,0.10277169,0.2365565,0.24241916,0.06991951,0.10277169,0.23786001,0.24416987,0.1663,0.0849
+[H]C([H])([H])C([H])([H])C([H])([H])C(=O)C1([H])C([H])([H])C1([H])[H],0.17136994,0.26459854,1.321e-05,0.03018671,0.16857439,0.26587675,1.412e-05,0.20525977,0.16857439,0.26587675,1.412e-05,0.20525977,0.16935192,0.26935418,0.0,0.2153
+[H]C#CC1([H])OC([H])([H])C2([H])OC12[H],0.25946223,0.27486016,0.00306646,0.01058841,0.23743728,0.25472578,0.00218752,0.00597685,0.23743728,0.25472578,0.00218752,0.00597685,0.23261955,0.24808735,0.0007,0.0029
+[H]C1([H])C([H])([H])C2([H])C3([H])C(=O)C1([H])C32[H],0.17649788,0.26057425,0.000302,0.08679833,0.17083419,0.25689418,0.00035781,0.04427754,0.17083419,0.25689418,0.00035781,0.04427754,0.17233596,0.25965603,0.0003,0.0769
+[H]C#CC([H])(C#C[H])C([H])([H])[H],0.27275591,0.28394432,1.07e-06,0.00014749,0.2436181,0.24975069,0.00154639,7.77e-05,0.2436181,0.24975069,0.00154639,7.77e-05,0.24003189,0.24377298,0.0007,0.0
+[H]C([H])([H])C1([H])C([H])([H])C2([H])C([H])([H])C(=O)C12[H],0.15677332,0.24671408,0.00027891,0.01196517,0.15288507,0.23213176,0.00028228,0.00507245,0.15288507,0.23213176,0.00028228,0.00507245,0.15370773,0.24117847,0.0002,0.0074
+[H]C([H])([H])C([H])([H])C([H])([H])n1nnnn1,0.22748775,0.23068867,5.94e-06,0.00819846,0.21863563,0.2227068,3.224e-05,0.01138144,0.21863563,0.2227068,3.224e-05,0.01138144,0.23117531,0.23172287,0.0,0.0132
+[H]C([H])([H])C([H])([H])C([H])([H])C([H])(N1C([H])([H])C1([H])[H])C([H])([H])[H],0.25855343,0.27308686,0.07534087,0.00406703,0.27053236,0.28224631,0.05500943,0.00072718,0.27053236,0.28224631,0.05500943,0.00072718,0.26925863,0.27984611,0.0559,0.0043
+[H]OC([H])([H])C12N([H])C(=O)C1([H])C2([H])[H],0.20562488,0.24076811,0.0039765,0.02732818,0.20066837,0.2397208,0.00217887,0.00418566,0.20066837,0.2397208,0.00217887,0.00418566,0.2015774,0.2422148,0.0021,0.0071
+[H]OC1([H])C(=O)OC1(C([H])([H])[H])C([H])([H])[H],0.21350286,0.26859153,0.00046894,0.00367774,0.20553184,0.25554913,0.00119985,0.00313206,0.20553184,0.25554913,0.00119985,0.00313206,0.20740217,0.26483769,0.0005,0.002
+[H]C([H])([H])C1([H])C2([H])C3([H])C([H])([H])C2([H])C13C([H])([H])[H],0.30931249,0.31238729,0.00046363,0.02403474,0.32260631,0.32377877,0.00036961,0.02869158,0.32260631,0.32377877,0.00036961,0.02869158,0.31239499,0.31391274,0.0058,0.0226
+[H]C#Cc1c(O[H])c([H])c([H])n1[H],0.19505624,0.20032834,2.524e-05,0.33187745,0.17671503,0.19153367,2.9e-07,0.32170816,0.17671503,0.19153367,2.9e-07,0.32170816,0.1786642,0.18868941,0.0,0.3569
+[H]C1=C(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])OC1([H])[H],0.24410044,0.26465124,0.01338132,0.19682434,0.23478827,0.25654282,0.01896919,0.27783232,0.23478827,0.25654282,0.01896919,0.27783232,0.24751038,0.25279126,0.1532,0.1118
+[H]C#CC1([H])C([H])([H])C12OC([H])([H])C2([H])[H],0.24299352,0.25292354,0.00155249,0.04282828,0.22601348,0.24182697,0.00075496,0.05680658,0.22601348,0.24182697,0.00075496,0.05680658,0.2244612,0.23883754,0.0006,0.0382
+[H]C#CC([H])(C#N)OC([H])([H])[H],0.25572874,0.26639926,0.00135979,0.00434029,0.22921602,0.24329511,0.00084344,0.0064119,0.22921602,0.24329511,0.00084344,0.0064119,0.22914307,0.24528705,0.0006,0.0096
+[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]N1C([H])([H])C(=O)C([H])(C#N)C1([H])[H],0.15649772,0.22435677,0.00077051,0.00391418,0.14902902,0.20195119,0.00124146,0.00428417,0.14902902,0.20195119,0.00124146,0.00428417,0.15331819,0.22143306,0.0006,0.0047
+[H]C1([H])C(=O)C2([H])C([H])([H])C3([H])N1C23[H],0.16138382,0.22750315,0.00012874,0.00280233,0.15684405,0.21271173,8.599e-05,0.00271461,0.15684405,0.21271173,8.599e-05,0.00271461,0.1591797,0.23139213,0.0001,0.0037
+[H]N=C1OC(C([H])([H])[H])(C([H])([H])[H])C([H])=C1[H],0.19996586,0.20559008,0.00397123,0.19885175,0.18534524,0.20032124,0.00230115,0.17934199,0.18534524,0.20032124,0.00230115,0.17934199,0.20215804,0.21184149,0.0035,0.2722
+[H]C1=C([H])C([H])(C#N)C([H])([H])C1=O,0.14482329,0.24661338,0.00016154,0.2715489,0.13837339,0.23126641,0.00012505,0.21817604,0.13837339,0.23126641,0.00012505,0.21817604,0.14585807,0.23339864,0.0002,0.3068
+[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]OC([H])([H])C1(O[H])C([H])([H])C2([H])OC21[H],0.26879576,0.27394269,0.00776673,0.01941373,0.27403483,0.27886518,0.01761364,0.00605031,0.27403483,0.27886518,0.01761364,0.00605031,0.26730724,0.27370898,0.0034,0.0128
+[H]N1C([H])([H])C2([H])C([H])([H])C12C#N,0.23188132,0.26063553,0.02037695,0.00932613,0.21731318,0.24465548,0.00991723,0.01357628,0.21731318,0.24465548,0.00991723,0.01357628,0.22546446,0.24706939,0.0174,0.0112
+[H]C12N3C1([H])C1([H])C3([H])C21[H],0.21779636,0.24889926,0.00104029,0.00101609,0.23707511,0.23932634,0.00059259,1.09e-05,0.23707511,0.23932634,0.00059259,1.09e-05,0.22860653,0.23993635,0.0013,0.0
+[H]C1([H])OC(=O)C2(O1)C([H])([H])C2([H])[H],0.22059798,0.25233323,0.00438691,0.11964962,0.2139434,0.23775468,0.00625469,0.09004636,0.2139434,0.23775468,0.00625469,0.09004636,0.21558624,0.24971167,0.0032,0.1065
+[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]C(=O)C1=C([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.14743261,0.227515,0.00024949,0.41006644,0.1396847,0.21294402,0.00019032,0.33771511,0.1396847,0.21294402,0.00019032,0.33771511,0.14595362,0.21425224,0.0003,0.377
+[H]c1c([H])c(C(=O)C([H])([H])[H])n([H])c1[H],0.15839541,0.1852371,0.00021059,0.3110967,0.15280296,0.18612247,0.00018914,0.31261736,0.15280296,0.18612247,0.00018914,0.31261736,0.15795595,0.18437872,0.0002,0.3338
+[H]C1([H])C(=O)C([H])([H])C1([H])C1([H])C([H])([H])C1([H])[H],0.1621441,0.26494291,5.675e-05,0.03662543,0.15730083,0.24022771,7.003e-05,0.00046216,0.15730083,0.24022771,7.003e-05,0.00046216,0.15816542,0.2598802,0.0001,0.0003
+[H]C([H])(C#N)C1([H])C2([H])OC([H])([H])C21[H],0.25268515,0.26940665,0.00420362,0.02632173,0.26706092,0.27423332,0.00232902,0.00284363,0.26706092,0.27423332,0.00232902,0.00284363,0.25950536,0.28071707,0.0034,0.0268
+[H]C1([H])OC2([H])C([H])([H])C12[H],0.25453095,0.27309942,0.0066097,0.00768965,0.2710397,0.2848037,0.00227273,0.01463707,0.2710397,0.2848037,0.00227273,0.01463707,0.26033222,0.28106619,0.0046,0.0117
+[H]C#CC(C#N)(C#C[H])C([H])([H])[H],0.26898872,0.26949166,0.00020792,0.00036361,0.24255725,0.24316548,0.0001902,0.00023274,0.24255725,0.24316548,0.0001902,0.00023274,0.23932631,0.2398555,0.0003,0.0003
+[H]C1([H])N2C([H])([H])C1(C1([H])C([H])([H])C1([H])[H])C2([H])[H],0.24870014,0.2527383,0.03698945,0.00083988,0.26612616,0.27453083,0.00500506,0.00510605,0.26612616,0.27453083,0.00500506,0.00510605,0.25780754,0.26717127,0.0292,0.0009
+[H]N([H])C([H])([H])C([H])(C#N)N([H])C([H])([H])[H],0.24171517,0.25530089,0.00658046,0.01492077,0.22957754,0.2428121,0.00200724,0.01210987,0.22957754,0.2428121,0.00200724,0.01210987,0.23808418,0.24992849,0.0039,0.0069
+[H]c1c2c(nn1[H])C([H])([H])OC2([H])[H],0.22737629,0.26391593,0.07666559,0.04040494,0.22176029,0.24895976,0.06560303,0.00816359,0.22176029,0.24895976,0.06560303,0.00816359,0.23091806,0.25277288,0.121,0.0644
+[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])OC1([H])[H],0.25600261,0.26835111,0.00469123,0.03097913,0.26939331,0.28175255,0.01608356,0.02599429,0.26939331,0.28175255,0.01608356,0.02599429,0.26273563,0.2765056,0.0017,0.0383
+[H]OC1([H])C([H])([H])C1([H])OC([H])=O,0.21622129,0.26439485,0.0017703,0.06245016,0.20954647,0.23676456,0.00250108,0.03748366,0.20954647,0.23676456,0.00250108,0.03748366,0.208512,0.25434208,0.0018,0.0517
+[H]C#Cc1nc([H])c(N([H])[H])o1,0.18203919,0.20945138,0.42008579,0.0014537,0.17536088,0.19367181,0.42251886,0.00019237,0.17536088,0.19367181,0.42251886,0.00019237,0.17524283,0.19646557,0.4142,0.0004
+[H]C([H])([H])C([H])([H])C([H])(C([H])([H])C#N)C([H])([H])C([H])([H])[H],0.31534762,0.32786899,6.531e-05,0.01696673,0.28594871,0.29974794,9.753e-05,0.01064178,0.28594871,0.29974794,9.753e-05,0.01064178,0.28161008,0.29357566,0.0,0.0064
+[H]N=C([H])OC12C([H])([H])OC1([H])C2([H])[H],0.23551472,0.24504349,0.00289718,0.00656024,0.22729284,0.24314851,0.00262422,0.01485023,0.22729284,0.24314851,0.00262422,0.01485023,0.22823536,0.25028863,0.0017,0.0112
+[H]Oc1nc(OC([H])([H])[H])c([H])n1[H],0.20746286,0.23319376,0.00135753,0.00101957,0.21817648,0.23298688,6.195e-05,0.14587874,0.21817648,0.23298688,6.195e-05,0.14587874,0.20518251,0.22791564,0.0008,0.0004
+[H]C(=O)C1(C([H])([H])OC([H])([H])[H])OC1([H])[H],0.16136503,0.24300026,0.00020522,0.01738119,0.15486834,0.20320953,0.00014038,0.00187675,0.15486834,0.20320953,0.00014038,0.00187675,0.15620301,0.23606664,0.0002,0.0016
+[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]N1C([H])([H])C12C1([H])OC2(C([H])([H])[H])C1([H])[H],0.2477575,0.25286781,0.00434611,0.00794878,0.26195366,0.2670031,0.00483527,0.00168208,0.26195366,0.2670031,0.00483527,0.00168208,0.25323225,0.27305484,0.0059,0.0005
+[H]C([H])([H])C1([H])OC2([H])C([H])([H])C([H])([H])C12[H],0.25940879,0.26290514,0.00631753,0.01488675,0.27119551,0.27708374,0.00736251,0.007189,0.27119551,0.27708374,0.00736251,0.007189,0.27032436,0.27593231,0.0021,0.0187
+[H]c1oc(C([H])([H])[H])c([H])c1C([H])([H])[H],0.23905545,0.24706724,0.19400354,0.03254379,0.23165298,0.2500677,0.21367786,0.00545195,0.23165298,0.2500677,0.21367786,0.00545195,0.22429583,0.25125146,0.1991,0.0053
+[H]N([H])C1=NC([H])([H])C(=O)N1[H],0.20001455,0.22862612,0.00170557,0.08965266,0.19438578,0.22148012,0.00220262,0.05354295,0.19438578,0.22148012,0.00220262,0.05354295,0.19779589,0.22830886,0.0015,0.0743
+[H]c1c([H])c(C([H])([H])[H])n([H])c1[H],0.22415609,0.24016787,0.0014802,0.03780505,0.22990899,0.2391355,0.00142772,0.25045549,0.22990899,0.2391355,0.00142772,0.25045549,0.21708929,0.23086294,0.0014,0.2255
+[H]N=C(OC([H])([H])C1([H])OC1([H])[H])C([H])([H])[H],0.25117646,0.29322959,0.00912928,0.09670617,0.24238857,0.29516457,0.00890825,0.07727245,0.24238857,0.29516457,0.00890825,0.07727245,0.24367008,0.29226371,0.0071,0.0934
+[H]N=C([H])N([H])C(=O)C([H])(C([H])([H])[H])C([H])([H])[H],0.19508146,0.22705868,0.00024999,0.00404625,0.18795837,0.2170301,0.00028925,0.00323683,0.18795837,0.2170301,0.00028925,0.00323683,0.19298541,0.22102147,0.0003,0.0029
+[H]C([H])([H])C1([H])C2([H])C([H])([H])C(=O)C([H])([H])C12[H],0.16177261,0.25448669,1.314e-05,0.00078365,0.1587736,0.23250117,1.828e-05,0.00071145,0.1587736,0.23250117,1.828e-05,0.00071145,0.15938182,0.24752508,0.0,0.0011
+[H]c1nnn2c1C([H])([H])C2([H])[H],0.22834906,0.2394107,0.00795492,0.05061438,0.2154758,0.24972053,0.00927425,0.06854893,0.2154758,0.24972053,0.00927425,0.06854893,0.21967644,0.24432421,0.0089,0.0899
+[H]C([H])([H])C([H])([H])C1([H])C([H])([H])C(=O)C1([H])C([H])([H])[H],0.16196554,0.26123127,4.433e-05,0.02805046,0.15738259,0.25906825,0.00013649,0.00307182,0.15738259,0.25906825,0.00013649,0.00307182,0.158125,0.2681341,0.0001,0.0041
+[H]C([H])([H])C([H])([H])OC1([H])C([H])([H])C(=O)C1([H])[H],0.16170294,0.24169525,7.706e-05,0.00309085,0.1571747,0.21620309,9.194e-05,0.00178239,0.1571747,0.21620309,9.194e-05,0.00178239,0.1579339,0.24167091,0.0001,0.0028
+[H]C(=O)C([H])(C([H])([H])[H])C([H])([H])C#N,0.16484589,0.2842635,0.00016181,0.02282769,0.16013197,0.26813704,0.0001119,0.00072954,0.16013197,0.26813704,0.0001119,0.00072954,0.1595766,0.28119849,0.0002,0.0003
+[H]C#Cc1nc([H])nn1C([H])([H])[H],0.21344068,0.21878185,0.00429222,0.26207777,0.19940808,0.20720987,0.0037179,0.25333328,0.19940808,0.20720987,0.0037179,0.25333328,0.20553898,0.21099258,0.2502,0.0023
+[H]C1([H])OC2([H])C([H])([H])C3([H])C([H])(O1)C23[H],0.26481726,0.2713336,0.00209284,0.00521001,0.27099888,0.28597614,0.00155716,0.00875117,0.27099888,0.28597614,0.00155716,0.00875117,0.27131659,0.27921035,0.0015,0.0061
+[H]C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])OC1([H])[H],0.29472557,0.29867199,0.03405201,0.01189667,0.3073647,0.3149879,0.00440965,0.00554751,0.3073647,0.3149879,0.00440965,0.00554751,0.30087775,0.31332842,0.0057,0.0308
+[H]C([H])([H])C1([H])C([H])([H])C([H])([H])C12C([H])([H])C2([H])C([H])([H])[H],0.28827271,0.28840267,0.00673085,0.01730658,0.29678617,0.29787519,0.01734512,0.01891292,0.29678617,0.29787519,0.01734512,0.01891292,0.28845648,0.28961776,0.014,0.0091
+[H]C([H])([H])C1([H])C2([H])OC1([H])C2=O,0.18709297,0.21303481,4.074e-05,0.01925037,0.18057759,0.21460053,8.17e-06,0.00502391,0.18057759,0.21460053,8.17e-06,0.00502391,0.17935876,0.22427378,0.0,0.0051
+[H]N1C(=O)C([H])([H])C2([H])C([H])([H])C2([H])C1([H])[H],0.21004072,0.25381873,0.00048587,0.01408969,0.2065739,0.26202917,0.00105702,0.00219195,0.2065739,0.26202917,0.00105702,0.00219195,0.20760429,0.25726365,0.0005,0.0023
+[H]N([H])C12C(=O)OC([H])(C1([H])[H])C2([H])[H],0.21380475,0.25296866,0.00189255,0.01813811,0.20231873,0.25242752,0.00281003,0.00025675,0.20231873,0.25242752,0.00281003,0.00025675,0.20745362,0.25296398,0.0018,0.0169
+[H]OC1([H])C([H])([H])C2([H])OC([H])([H])C12[H],0.2563067,0.26798737,0.0012924,0.00554801,0.26795838,0.27970052,0.00634143,0.00357516,0.26795838,0.27970052,0.00634143,0.00357516,0.26393365,0.27282699,0.0015,0.0044
+[H]N=C1OC([H])(C([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H],0.24960458,0.27211366,0.00831104,0.20119724,0.24106208,0.27838582,0.00829746,0.15826965,0.24106208,0.27838582,0.00829746,0.15826965,0.24275134,0.27536637,0.0064,0.1951
+[H]C(=O)c1c([H])c(C([H])([H])[H])nn1[H],0.18687513,0.2084028,0.06379184,0.37532137,0.14268397,0.18193673,0.00032711,0.03905634,0.14268397,0.18193673,0.00032711,0.03905634,0.14700098,0.18858284,0.0004,0.0588
+[H]C([H])(C#N)OC([H])([H])C1([H])C([H])([H])C1([H])[H],0.26624326,0.29920636,0.01732742,0.0315258,0.25229,0.279474,0.00769599,0.00482458,0.25229,0.279474,0.00769599,0.00482458,0.25957518,0.27742066,0.006,0.0088
+[H]C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C1([H])[H],0.2975658,0.31015371,0.01411121,0.09310913,0.30770245,0.31662875,0.00727291,0.06433764,0.30770245,0.31662875,0.00727291,0.06433764,0.30032651,0.30982621,0.0102,0.0749
+[H]C([H])([H])C(=O)N1C2([H])C([H])([H])C1([H])C2([H])[H],0.19436241,0.24219697,0.01462789,0.19900117,0.1918865,0.25271156,0.00718317,0.17792921,0.1918865,0.25271156,0.00718317,0.17792921,0.19343007,0.25091704,0.0075,0.177
+[H]C1=C([H])C([H])(C#CC([H])([H])[H])OC1([H])[H],0.23733544,0.25641069,0.04836555,0.00593117,0.22191949,0.22806051,0.02919615,0.01564974,0.22191949,0.22806051,0.02919615,0.01564974,0.22942604,0.23910581,0.0008,0.091
+[H]C1=C(C([H])([H])[H])C([H])([H])C2(C([H])([H])[H])N([H])C12[H],0.2232776,0.24584357,0.02965961,0.02128808,0.21009352,0.24326557,0.02597785,0.21305013,0.21009352,0.24326557,0.02597785,0.21305013,0.22124196,0.24302329,0.0627,0.1779
+[H]C1=C([H])C([H])(C(=O)N([H])[H])C([H])([H])C1([H])[H],0.21195769,0.25351014,0.00620053,0.01351756,0.20719461,0.24819376,0.01565817,0.12536476,0.20719461,0.24819376,0.01565817,0.12536476,0.20926168,0.25262589,0.0083,0.2144
+[H]N1C([H])([H])C2([H])OC(=O)C([H])([H])C12[H],0.22064582,0.23690688,0.0002746,0.0011439,0.21303073,0.23633373,0.00029319,0.00462748,0.21303073,0.23633373,0.00029319,0.00462748,0.21469323,0.23758806,0.0003,0.0007
+[H]C12C(=O)C3([H])C1([H])C1([H])C2([H])C31[H],0.16135834,0.23603294,0.00026059,0.00051571,0.15820211,0.22770121,0.00046003,0.00022833,0.15820211,0.22770121,0.00046003,0.00022833,0.15999186,0.23738227,0.0003,0.0004
+[H]OC1([H])C([H])([H])C([H])=C([H])C2([H])N([H])C21[H],0.22911433,0.25181963,0.04208409,0.01598666,0.21503808,0.24579982,0.03099817,0.00726773,0.21503808,0.24579982,0.03099817,0.00726773,0.22492792,0.25002771,0.077,0.0472
+[H]C([H])([H])C12N3C([H])([H])C1([H])C([H])([H])C32[H],0.26032152,0.26619108,0.00817404,0.00817406,0.27798503,0.28545855,0.00815947,0.00412876,0.27798503,0.28545855,0.00815947,0.00412876,0.27094543,0.27616751,0.0078,0.0048
+[H]C#Cc1c([H])noc1[H],0.2238357,0.23979648,0.09985977,0.1352122,0.21074206,0.21295115,0.11611379,0.0004945,0.21074206,0.21295115,0.11611379,0.0004945,0.21011794,0.21826159,0.1339,0.0003
+[H]N=C1OC([H])([H])C1(C#N)N([H])[H],0.23696166,0.26093348,0.01538735,0.01071572,0.21624395,0.24456942,0.01034068,0.00873767,0.21624395,0.24456942,0.01034068,0.00873767,0.22780539,0.2522143,0.0121,0.0122
+[H]C#CC([H])(OC([H])=N[H])C([H])([H])O[H],0.23591971,0.26039163,0.00182818,0.0011101,0.22752151,0.23685371,0.00100104,0.00161409,0.22752151,0.23685371,0.00100104,0.00161409,0.22814716,0.23210506,0.0011,0.0005
+[H]C#CC([H])([H])C([H])(C#C[H])C([H])=O,0.16291575,0.25743019,0.00185053,0.00202208,0.1555326,0.21376463,0.00305628,0.00312166,0.1555326,0.21376463,0.00305628,0.00312166,0.15707764,0.22678009,0.0019,0.0015
+[H]C([H])([H])C1([H])C2([H])OC([H])([H])C1(C([H])([H])[H])C2([H])[H],0.25241348,0.27641203,0.00288751,0.00095668,0.265349,0.29134383,0.00228389,0.00190931,0.265349,0.29134383,0.00228389,0.00190931,0.26643996,0.2857995,0.0027,0.0018
+[H]OC1([H])C2([H])N3C1([H])C3([H])C2([H])O[H],0.25509641,0.25991993,0.03183344,0.04127665,0.26640912,0.27019021,0.00178007,0.04240825,0.26640912,0.27019021,0.00178007,0.04240825,0.2588843,0.2670059,0.0067,0.0457
+[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]OC([H])([H])C([H])(C#N)C(=O)C([H])([H])[H],0.16948167,0.26352525,0.00020883,0.00796656,0.16476017,0.22815877,0.00019331,0.00269987,0.16476017,0.22815877,0.00019331,0.00269987,0.16542341,0.2603506,0.0001,0.0012
+[H]C1=NC([H])([H])C2(OC2([H])[H])C([H])([H])O1,0.22942826,0.26223901,0.00520742,0.09501261,0.21939233,0.26135477,0.00538865,0.08716989,0.21939233,0.26135477,0.00538865,0.08716989,0.22145143,0.26152657,0.0051,0.108
+[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]OC1([H])C2([H])C([H])([H])C1([H])C21C([H])([H])C1([H])[H],0.26189236,0.30149524,0.00564849,0.02551683,0.27322588,0.30918819,0.00182337,0.02281372,0.27322588,0.30918819,0.00182337,0.02281372,0.26326482,0.3037736,0.0043,0.0114
+[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]c1onc(F)c(=O)c1[H],0.1449951,0.19899252,0.00014155,0.2265289,0.13682648,0.19229214,5.605e-05,1.643e-05,0.13682648,0.19229214,5.605e-05,1.643e-05,0.14500181,0.20255126,0.0001,0.2012
+[H]N=C1OC2([H])C([H])([H])C3([H])N1C23[H],0.25145521,0.26426746,0.01544966,0.00599874,0.24248536,0.25410327,0.00871228,0.00688489,0.24248536,0.25410327,0.00871228,0.00688489,0.24550019,0.25990593,0.0078,0.0128
+[H]N=c1c([H])c(C([H])([H])[H])c([H])nn1[H],0.14804469,0.17669596,0.03274827,0.00066508,0.14287964,0.16724767,0.03030552,0.00029531,0.14287964,0.16724767,0.03030552,0.00029531,0.14922064,0.18488218,0.0396,0.0014
+[H]N=C([H])OC([H])(C#N)C([H])([H])[H],0.23398788,0.27479668,0.00181113,0.17616964,0.2253287,0.2578805,0.00123093,0.00853877,0.2253287,0.2578805,0.00123093,0.00853877,0.22611125,0.27080578,0.0012,0.084
+[H]OC([H])([H])C1([H])C([H])([H])C1([H])OC([H])([H])C([H])([H])[H],0.27391495,0.28695226,0.01568264,0.00980539,0.28357881,0.29131277,0.01189531,0.00156582,0.28357881,0.29131277,0.01189531,0.00156582,0.27818872,0.2858583,0.0119,0.0053
+[H]C(=O)C([H])([H])C12N([H])C1([H])C([H])([H])C2([H])[H],0.15976525,0.25809304,0.00091196,0.0236567,0.15392027,0.22152279,0.00126477,0.01620199,0.15392027,0.22152279,0.00126477,0.01620199,0.15478081,0.24874148,0.0007,0.0265
+[H]OC1(C([H])([H])C#N)C([H])([H])OC1([H])[H],0.25564822,0.27372245,0.00305052,0.00948733,0.25096356,0.26516929,0.005876,0.00824392,0.25096356,0.26516929,0.005876,0.00824392,0.26099371,0.27612708,0.0014,0.0079
+[H]OC1([H])C([H])(O[H])C1(C#N)O[H],0.23762586,0.25220623,0.00638599,0.00647645,0.2268353,0.2480145,0.00200758,0.00184419,0.2268353,0.2480145,0.00200758,0.00184419,0.22742688,0.25129189,0.002,0.0033
+[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]N=C1OC([H])([H])OC1=O,0.1879123,0.21618734,0.00056242,0.00369486,0.17640569,0.20113098,0.00157604,0.00286264,0.17640569,0.20113098,0.00157604,0.00286264,0.1811117,0.20614167,0.0007,0.0027
+[H]OC1(C(=O)OC([H])([H])[H])C([H])([H])C1([H])[H],0.22156743,0.26191162,0.00704393,0.145578,0.21419144,0.24245902,0.01439871,0.11365209,0.21419144,0.24245902,0.01439871,0.11365209,0.21762216,0.25427961,0.0074,0.1425
+[H]OC([H])(C([H])([H])[H])C([H])([H])C#CC([H])([H])[H],0.27016325,0.27153777,0.00018084,0.00638538,0.24415984,0.25524264,0.00015517,0.00386578,0.24415984,0.25524264,0.00015517,0.00386578,0.24131445,0.25122206,0.0001,0.003
+[H]N=C([H])N([H])C(=O)C([H])([H])C([H])([H])O[H],0.18611374,0.22410899,-2.4e-07,0.00295932,0.17627737,0.21469662,3.22e-06,0.00290876,0.17627737,0.21469662,3.22e-06,0.00290876,0.18072583,0.21671445,0.0,0.0019
+[H]OC([H])([H])C1([H])OC1([H])C1([H])C([H])([H])C1([H])[H],0.2797916,0.29326165,0.00197148,0.0067341,0.29060406,0.30155222,0.00055619,0.02269392,0.29060406,0.30155222,0.00055619,0.02269392,0.27890901,0.29741229,0.0035,0.013
+[H]c1oc(N([H])[H])nc1OC([H])([H])[H],0.21412747,0.22043517,0.10657104,0.08656222,0.21516671,0.23183795,0.14147626,0.03082266,0.21516671,0.23183795,0.14147626,0.03082266,0.21148869,0.21837184,0.1055,0.0817
+[H]C1=C([H])C([H])([H])N(C([H])([H])C#N)C1([H])[H],0.21470253,0.22386869,0.02871057,0.03671533,0.19897239,0.21588562,0.02791708,0.00909632,0.19897239,0.21588562,0.02791708,0.00909632,0.21569282,0.22592015,0.0424,0.0194
+[H]OC1([H])C(C([H])([H])[H])=C([H])C([H])([H])C([H])([H])C1([H])[H],0.25856784,0.26744642,0.03545523,0.0085358,0.24327666,0.26127158,0.01488226,0.32734674,0.24327666,0.26127158,0.01488226,0.32734674,0.25488597,0.25977363,0.2764,0.0797
+[H]N1C2([H])C3([H])OC([H])([H])OC2([H])C13[H],0.25520986,0.28004879,0.03316033,0.00762449,0.2697518,0.29362738,0.01747494,0.01729463,0.2697518,0.29362738,0.01747494,0.01729463,0.25793984,0.28856673,0.0238,0.0125
+[H]N1C([H])([H])C1([H])C([H])(C([H])([H])[H])C([H])([H])C#N,0.25949856,0.28917126,0.01210308,0.01237012,0.26262339,0.26889296,0.0059488,0.00937111,0.26262339,0.26889296,0.0059488,0.00937111,0.25794719,0.28123891,0.0101,0.0001
+[H]OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])OC([H])([H])[H],0.26612438,0.27137904,0.00046695,0.04218223,0.27849707,0.28528356,0.00115129,0.05790713,0.27849707,0.28528356,0.00115129,0.05790713,0.26282015,0.27624835,0.0001,0.0435
+[H]C#CC1([H])C([H])([H])C1([H])C1([H])OC1([H])[H],0.25370878,0.26946931,0.00133685,0.03994508,0.2337707,0.24819162,0.00087347,0.02501223,0.2337707,0.24819162,0.00087347,0.02501223,0.2287425,0.24209353,0.0006,0.0206
+[H]OC1([H])C(=O)C2(O[H])C([H])([H])C12[H],0.16717317,0.21588058,0.00045302,0.14885072,0.15991483,0.2135721,0.00057337,0.10477677,0.15991483,0.2135721,0.00057337,0.10477677,0.16390199,0.2180117,0.0005,0.1224
+[H]C1([H])N2C3([H])C(=O)C1([H])C23[H],0.17508087,0.23457132,0.00262514,0.05648232,0.16971323,0.22952432,0.00131484,0.03436696,0.16971323,0.22952432,0.00131484,0.03436696,0.17177002,0.23869422,0.001,0.0449
+[H]C#CC1=C([H])C([H])(O[H])C([H])([H])C1([H])[H],0.22119733,0.22385289,0.12965748,0.22490186,0.19542679,0.20271765,0.0042032,0.22395431,0.19542679,0.20271765,0.0042032,0.22395431,0.19997513,0.20352879,0.0142,0.2992
+[H]N1C([H])(C#N)C1([H])C1([H])OC1([H])[H],0.25898827,0.28146424,0.00539969,0.07445747,0.24670582,0.26096764,0.01093454,0.04277359,0.24670582,0.26096764,0.01093454,0.04277359,0.25212977,0.27161059,0.0083,0.0485
+[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]C#CC([H])([H])N(C([H])=O)C([H])=N[H],0.18788397,0.21971873,0.00029966,0.28141134,0.17992696,0.2149594,0.00022318,0.00814226,0.17992696,0.2149594,0.00022318,0.00814226,0.18362903,0.21748251,0.0003,0.0152
+[H]N([H])C1=C(C([H])([H])[H])C(=O)OC1([H])[H],0.2046375,0.21567699,0.00713307,0.28486044,0.1972516,0.21245027,0.00288006,0.28935044,0.1972516,0.21245027,0.00288006,0.28935044,0.20646138,0.21137844,0.0298,0.245
+[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]C#CC([H])([H])C#C[H],0.26983892,0.28411422,0.00026324,0.0065667,0.2441467,0.25211055,0.00080305,0.0,0.2441467,0.25211055,0.00080305,0.0,0.23995105,0.24514005,0.0002,0.0
+[H]C1([H])N2C3([H])C1([H])C3([H])C21C([H])([H])C1([H])[H],0.24989099,0.26335181,0.00336467,0.00441437,0.26521081,0.28392118,0.00156984,0.01782094,0.26521081,0.28392118,0.00156984,0.01782094,0.26090551,0.2751863,0.005,0.0045
+[H]OC([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C([H])([H])[H],0.21871213,0.25444063,0.00049508,0.00333075,0.21489285,0.26623018,0.00084618,0.00704109,0.21489285,0.26623018,0.00084618,0.00704109,0.21584349,0.25523141,0.0005,0.0033
+[H]OC12C([H])([H])OC([H])([H])C1(O[H])C2([H])[H],0.25045267,0.27285161,0.03401369,0.00515094,0.25993687,0.27921729,0.02589445,0.00032208,0.25993687,0.27921729,0.02589445,0.00032208,0.25178065,0.27041991,0.0285,0.0015
+[H]N1C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C1([H])C#N,0.23643795,0.25985968,0.00398346,0.02975186,0.23555789,0.23997432,0.02748066,0.00264557,0.23555789,0.23997432,0.02748066,0.00264557,0.23717647,0.25538576,0.0078,0.0106
+[H]C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C#N,0.3164408,0.32879468,1.9e-06,0.0145356,0.28715599,0.30129994,2.956e-05,0.01420261,0.28715599,0.30129994,2.956e-05,0.01420261,0.28224217,0.29431432,0.0,0.0082
+[H]N=c1nc(C([H])([H])[H])c([H])no1,0.13682088,0.15128159,0.00308498,0.02049464,0.1291207,0.14432678,0.00237763,0.0220966,0.1291207,0.14432678,0.00237763,0.0220966,0.1387728,0.15447211,0.0029,0.0311
+[H]OC([H])(C#N)C([H])([H])C([H])([H])C#N,0.28211956,0.30540857,0.01787813,0.00316926,0.26947997,0.28040993,0.00248921,0.0079771,0.26947997,0.28040993,0.00248921,0.0079771,0.26918146,0.27994534,0.0011,0.0107
+[H]N([H])C(=O)C1([H])OC([H])([H])C1([H])C([H])([H])[H],0.20887823,0.25446832,0.00124342,0.0015842,0.20552444,0.26607038,0.00191179,0.00094209,0.20552444,0.26607038,0.00191179,0.00094209,0.20753079,0.2643085,0.001,0.0014
+[H]C([H])([H])C12C([H])([H])C3([H])C1([H])C3(C([H])([H])[H])C2([H])[H],0.26782946,0.27355045,0.02674728,0.00862732,0.28454221,0.29122588,0.01680607,0.00606715,0.28454221,0.29122588,0.01680607,0.00606715,0.27503563,0.27720751,0.0181,0.0054
+[H]N=C1OC2([H])C([H])([H])C([H])(C1([H])[H])C2([H])[H],0.24328697,0.25989277,0.00873239,0.22886456,0.23517613,0.26746791,0.0086433,0.17657545,0.23517613,0.26746791,0.0086433,0.17657545,0.23747782,0.2640733,0.0068,0.218
+[H]C1([H])N2C3([H])C([H])([H])C2([H])C13[H],0.25163022,0.26292317,0.00065296,0.00614003,0.2776227,0.2914251,0.00059626,0.02495609,0.2776227,0.2914251,0.00059626,0.02495609,0.26406595,0.27639535,0.0024,0.0001
+[H]Oc1c([H])c(N([H])[H])c(O[H])n1[H],0.17943612,0.19569553,0.00766311,0.00078054,0.18682676,0.19757857,0.02097203,0.00104667,0.18682676,0.19757857,0.02097203,0.00104667,0.17280268,0.1894391,0.0094,0.0006
+[H]N1C([H])([H])C(=O)C12C([H])([H])C2([H])C([H])([H])[H],0.16559986,0.19473066,0.00034819,0.03831146,0.1600003,0.18027974,0.00046706,0.02259359,0.1600003,0.18027974,0.00046706,0.02259359,0.16144714,0.19657582,0.0002,0.032
+[H]OC([H])([H])C1(C([H])([H])[H])C(=O)C([H])([H])N1[H],0.16232939,0.19835006,0.00041308,0.00156384,0.15662577,0.17811585,0.00044511,0.00146748,0.15662577,0.17811585,0.00044511,0.00146748,0.15761418,0.19746515,0.0003,0.0016
+[H]C([H])([H])C12OC([H])([H])C([H])(O1)C([H])([H])C2([H])[H],0.27036812,0.29125503,0.00167279,0.03131636,0.28326132,0.30279121,0.00580621,0.00630218,0.28326132,0.30279121,0.00580621,0.00630218,0.28142633,0.30167889,0.0023,0.0248
+[H]C1([H])OC2(C1([H])[H])C1([H])C([H])([H])C2([H])C1([H])[H],0.25917245,0.27175585,0.00038744,9.58e-05,0.28147458,0.29243991,0.00098505,0.00362569,0.28147458,0.29243991,0.00098505,0.00362569,0.27091603,0.28317193,0.0004,0.0001
+[H]C#CC([H])([H])N([H])C(=N[H])C([H])=O,0.14376042,0.1794504,0.00077485,0.08089474,0.13498243,0.15873461,0.00063308,0.04298936,0.13498243,0.15873461,0.00063308,0.04298936,0.13856333,0.17254176,0.0006,0.0583
+[H]C1=C2C([H])([H])C([H])([H])C2([H])C([H])([H])C1([H])C([H])([H])[H],0.2426195,0.26527852,0.22394687,0.02674509,0.23346758,0.27131596,0.22098277,0.05377534,0.23346758,0.27131596,0.22098277,0.05377534,0.231484,0.26201167,0.2345,0.0234
+[H]OC([H])(c1c([H])c([H])n([H])c1[H])C([H])([H])[H],0.23249323,0.23550341,0.00142873,0.00987101,0.23844422,0.24213909,0.00056364,0.0540034,0.23844422,0.24213909,0.00056364,0.0540034,0.2260892,0.234005,0.0008,0.1226
+[H]c1nc(C#N)oc1[H],0.21310304,0.22365202,0.29142821,0.0023394,0.20653525,0.208666,0.30895952,0.00237462,0.20653525,0.208666,0.30895952,0.00237462,0.20373459,0.21667402,0.3133,0.0023
+[H]C#CC([H])(C#N)OC([H])=O,0.21873422,0.2572342,0.00055948,0.00303494,0.21286222,0.2283816,0.00074097,0.00298753,0.21286222,0.2283816,0.00074097,0.00298753,0.21035314,0.22729458,0.0006,0.0015
+[H]C([H])([H])C1([H])C([H])([H])C2([H])OC([H])([H])C([H])([H])C21[H],0.26272897,0.28018048,0.01077458,0.01070357,0.26902034,0.28892861,0.00896838,0.00873243,0.26902034,0.28892861,0.00896838,0.00873243,0.2736024,0.28961408,0.0089,0.0087
+[H]C(=O)N1C2([H])C([H])([H])C([H])([H])C12C([H])([H])[H],0.19319767,0.22715333,0.01781021,0.22028486,0.19009808,0.23444315,0.00678883,0.18702478,0.19009808,0.23444315,0.00678883,0.18702478,0.19014836,0.23261588,0.0079,0.1892
+[H]C1=C([H])C([H])([H])C([H])(N2C([H])([H])C2([H])[H])C1([H])[H],0.25634993,0.26937965,0.06579816,0.01036286,0.23601248,0.26318219,0.00061223,0.21303503,0.23601248,0.26318219,0.00061223,0.21303503,0.25644047,0.26610554,0.21,0.0499
+[H]N1C2([H])C(=O)C1([H])C1([H])OC21[H],0.18163863,0.21503134,1.017e-05,0.00741317,0.17560034,0.20349729,0.00011389,0.00514205,0.17560034,0.20349729,0.00011389,0.00514205,0.17614687,0.21891206,0.0001,0.0047
+[H]N1C2([H])C([H])([H])C([H])([H])C13C([H])([H])OC23[H],0.21700121,0.23296147,0.04397398,0.00098957,0.2361581,0.24462797,0.01908431,0.00069262,0.2361581,0.24462797,0.01908431,0.00069262,0.22982293,0.24512535,0.0248,0.0007
+[H]N=C1OC([H])(C([H])([H])[H])C1([H])O[H],0.24704418,0.26889507,0.00801995,0.12731635,0.23747537,0.26039644,0.00910637,0.00780924,0.23747537,0.26039644,0.00910637,0.00780924,0.23998044,0.26842442,0.0065,0.0379
+[H]c1c([H])n([H])c([H])c(F)c1=O,0.19250605,0.19692229,0.05359595,0.25425312,0.15413842,0.18278024,7e-08,0.00016776,0.15413842,0.18278024,7e-08,0.00016776,0.16322948,0.19245254,0.0,0.0388
+[H]Oc1c([H])c([H])c(N([H])[H])n1C([H])([H])[H],0.19865403,0.21408018,0.00032682,0.00138339,0.20627378,0.22185596,0.00049706,0.00066431,0.20627378,0.22185596,0.00049706,0.00066431,0.19227247,0.20753814,0.0005,0.0011
+[H]C1(C#N)N2C1([H])C1([H])C([H])([H])C21[H],0.22907875,0.24169097,0.032896,0.00856505,0.21167006,0.233405,0.02058735,0.00556846,0.21167006,0.233405,0.02058735,0.00556846,0.22262006,0.24156434,0.0246,0.004
+[H]C(=O)N1C([H])([H])C([H])(C([H])([H])[H])C1([H])[H],0.20923064,0.24540224,0.00200583,0.25904539,0.20438375,0.25362301,0.00209567,0.19413557,0.20438375,0.25362301,0.00209567,0.19413557,0.20489586,0.24973739,0.0019,0.2228
+[H]C(=O)C([H])(N1C([H])([H])C1([H])C([H])([H])[H])C([H])([H])[H],0.1598346,0.22152977,0.00029722,0.00338036,0.15458324,0.18614592,0.00029605,0.00186065,0.15458324,0.18614592,0.00029605,0.00186065,0.15505275,0.20847157,0.0002,0.0022
+[H]N1C([H])([H])C1(C#N)C#N,0.25504726,0.27041112,0.03954156,0.07979,0.22934609,0.24741302,0.01815176,0.05674367,0.22934609,0.24741302,0.01815176,0.05674367,0.23750722,0.25656174,0.021,0.0709
+[H]C(=O)C([H])([H])C([H])([H])C(=O)OC([H])([H])[H],0.16352783,0.22577145,0.00019429,0.0005805,0.15808039,0.22023915,0.00014149,0.00118285,0.15808039,0.22023915,0.00014149,0.00118285,0.15813235,0.2207532,0.0002,0.0006
+[H]N1C(=O)N(C([H])([H])[H])C(=O)C1([H])[H],0.20806519,0.24079543,0.00111325,0.0982269,0.2012239,0.2371415,0.00113888,0.02152849,0.2012239,0.2371415,0.00113888,0.02152849,0.20471579,0.24337608,0.001,0.0434
+[H]C1=C([H])C([H])(C([H])([H])[H])C(=O)C([H])([H])C1([H])[H],0.16120444,0.24229071,0.00038196,0.00729287,0.15673696,0.21339676,0.0003128,0.00045297,0.15673696,0.21339676,0.0003128,0.00045297,0.15863214,0.2313664,0.0004,0.0
+[H]Oc1nc([H])oc(=O)c1[H],0.18377681,0.19846653,0.10788308,5.141e-05,0.17938714,0.19158665,0.0842317,6.5e-07,0.17938714,0.19158665,0.0842317,6.5e-07,0.18457716,0.20804896,0.1079,0.0002
+[H]C1([H])OC23C([H])([H])C([H])([H])C2(O1)C3([H])[H],0.24921091,0.26588902,0.00676175,0.03646282,0.2617549,0.26629603,0.00295458,0.0066429,0.2617549,0.26629603,0.00295458,0.0066429,0.25702846,0.25944289,0.0057,0.0018
+[H]C([H])([H])C1([H])N2C([H])([H])C1([H])C2([H])C#N,0.23196367,0.2619601,0.01115155,0.01465099,0.22134754,0.24718365,0.01342364,0.00275627,0.22134754,0.24718365,0.01342364,0.00275627,0.23254973,0.26359924,0.0158,0.0023
+[H]OC([H])([H])C1([H])C([H])(C([H])([H])[H])C1([H])C([H])([H])C([H])([H])[H],0.26146095,0.28580938,0.00133579,0.00316226,0.27249875,0.28826055,0.00694192,0.0023125,0.27249875,0.28826055,0.00694192,0.0023125,0.25908274,0.28253249,0.0014,0.0015
+[H]C(=O)N1C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.21476588,0.24584896,0.00090876,0.29515393,0.21223644,0.2565975,0.00097925,0.24290628,0.21223644,0.2565975,0.00097925,0.24290628,0.21071328,0.25139479,0.0009,0.2508
+[H]C([H])(C#N)C(=O)C([H])([H])C([H])([H])C([H])([H])[H],0.17340397,0.25774778,4.8e-06,0.00370961,0.16855102,0.26562695,5.06e-06,0.01664827,0.16855102,0.26562695,5.06e-06,0.01664827,0.16847728,0.268237,0.0,0.0002
+[H]C([H])([H])C([H])(C1([H])OC1([H])[H])C1([H])OC1([H])[H],0.29038615,0.29228392,0.01968119,0.01375627,0.3035001,0.30476691,0.00334727,5.58e-05,0.3035001,0.30476691,0.00334727,5.58e-05,0.29848537,0.29895944,0.0065,0.0066
+[H]C(=O)C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])[H],0.16246678,0.21552645,0.00080384,0.00514775,0.15679909,0.20515705,0.00121097,0.01281098,0.15679909,0.20515705,0.00121097,0.01281098,0.15737899,0.21277124,0.0005,0.005
+[H]C1([H])C([H])([H])C1([H])OC1([H])C([H])([H])C1([H])[H],0.27938957,0.28504432,0.02674127,0.01059647,0.28603236,0.29311004,0.01525254,0.00927159,0.28603236,0.29311004,0.01525254,0.00927159,0.2832785,0.28801916,0.0162,0.0075
+[H]C1([H])OC2([H])C3([H])C4([H])C([H])([H])C13C24[H],0.25888325,0.27280531,0.00026933,2.006e-05,0.2864393,0.30276852,0.0007081,0.00313329,0.2864393,0.30276852,0.0007081,0.00313329,0.2779131,0.28699018,0.0,0.0003
+[H]c1onc([N+](=O)[O-])c1[H],0.14829329,0.16687043,1.76e-06,0.00046864,0.1421851,0.15843636,2.25e-06,9.883e-05,0.1421851,0.15843636,2.25e-06,9.883e-05,0.14516351,0.16131116,0.0,0.0003
+[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]C1([H])C(=O)C2([H])N3C([H])([H])C1([H])C32[H],0.15847084,0.20409939,0.0001172,0.0726245,0.15310555,0.19525672,8.222e-05,0.04316235,0.15310555,0.19525672,8.222e-05,0.04316235,0.15580611,0.21016204,0.0,0.0544
+[H]N=C1OC([H])([H])OC([H])([H])C1([H])[H],0.23870389,0.27056434,0.01900453,0.16274343,0.23087285,0.26743496,0.01081705,0.07142564,0.23087285,0.26743496,0.01081705,0.07142564,0.23335454,0.27004139,0.0105,0.1722
+[H]C([H])([H])C1([H])C([H])([H])C2([H])OC([H])([H])C1([H])C2([H])[H],0.25643263,0.28835589,0.0020359,0.01064129,0.26839113,0.29826552,0.00340714,0.00485369,0.26839113,0.29826552,0.00340714,0.00485369,0.27064041,0.29910276,0.0031,0.0078
+[H]C(=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([H])C([H])([H])C([H])([H])C2([H])OC1([H])[H],0.23438591,0.26677196,0.00268163,0.25151796,0.22501163,0.25819597,0.00288947,0.27838092,0.22501163,0.25819597,0.00288947,0.27838092,0.23865379,0.25315875,0.0062,0.2606
+[H]C([H])([H])C([H])([H])C(=O)C(=O)C#N,0.10709346,0.16979192,5.7e-06,0.00013003,0.09590962,0.15948718,2.635e-05,6.333e-05,0.09590962,0.15948718,2.635e-05,6.333e-05,0.10339055,0.16405634,0.0,0.0001
+[H]N=C([H])OC1(C#N)C([H])([H])C1([H])[H],0.2346736,0.27195429,0.00193788,0.05136993,0.22619191,0.24638601,0.00121197,0.00263397,0.22619191,0.24638601,0.00121197,0.00263397,0.22687564,0.24986601,0.0012,0.0018
+[H]OC1([H])C2([H])N3C([H])([H])C3(C([H])([H])[H])C12[H],0.23629442,0.24399119,0.0194154,0.01276557,0.24507401,0.25199955,0.01240667,0.01418875,0.24507401,0.25199955,0.01240667,0.01418875,0.23924913,0.24729724,0.0111,0.0114
+[H]C(=O)C([H])(C#N)C([H])([H])C#N,0.16686188,0.28414326,0.00028154,0.00196205,0.16152564,0.25033003,0.0003114,0.00300849,0.16152564,0.25033003,0.0003114,0.00300849,0.16086282,0.26675233,0.0003,0.0008
+[H]c1oc(N([H])[H])c(C([H])([H])[H])c1C([H])([H])[H],0.20098513,0.21995903,0.01006438,0.18007013,0.20435577,0.2162546,0.02475093,0.14191876,0.20435577,0.2162546,0.02475093,0.14191876,0.19434513,0.21162834,0.0108,0.167
+[H]C(=O)n1nc([H])c([H])c1[H],0.21246878,0.23430094,0.2548238,0.10008565,0.17703395,0.20575212,0.00088252,0.03905092,0.17703395,0.20575212,0.00088252,0.03905092,0.18085813,0.21137844,0.001,0.0809
+[H]c1nc2n(n1)C([H])([H])C2([H])C([H])([H])[H],0.25343889,0.25487131,0.00299672,0.01419952,0.24533145,0.26067563,0.00320811,0.05182615,0.24533145,0.26067563,0.00320811,0.05182615,0.25527184,0.25830366,0.0033,0.0595
+[H]C#CC(=O)C([H])([H])C#CC([H])([H])[H],0.15490269,0.21880641,4.238e-05,1.789e-05,0.14498077,0.17368726,2.96e-05,0.00011229,0.14498077,0.17368726,2.96e-05,0.00011229,0.15026432,0.18892093,0.0001,0.0
+[H]N=C1N([H])C(=O)C([H])([H])C1([H])O[H],0.20453198,0.23811463,0.00185983,0.01856459,0.19597917,0.22836604,0.00250218,0.00804438,0.19597917,0.22836604,0.00250218,0.00804438,0.20086814,0.23385801,0.0016,0.0099
+[H]N([H])C1(C#N)C([H])([H])C1([H])C([H])([H])[H],0.24500162,0.27989129,0.0266014,0.00510935,0.24037704,0.26023175,0.01305715,0.04805868,0.24037704,0.26023175,0.01305715,0.04805868,0.23998412,0.26191979,0.0199,0.0058
+[H]C([H])([H])C([H])(C([H])([H])[H])C12C([H])([H])C([H])([H])C1([H])C2([H])[H],0.27365134,0.28717041,0.02504763,0.01481558,0.28052927,0.30013797,0.01481007,0.03332869,0.28052927,0.30013797,0.01481007,0.03332869,0.27498418,0.28918412,0.0156,0.0213
+[H]N=C(N([H])C(=O)N([H])C([H])([H])[H])C([H])([H])[H],0.23635869,0.24340285,0.00070474,0.00054514,0.22545899,0.22681203,0.00015029,0.04121009,0.22545899,0.22681203,0.00015029,0.04121009,0.23253871,0.2422883,0.0005,0.0002
+[H]OC([H])([H])C(=O)C([H])(C([H])([H])[H])C([H])([H])O[H],0.17550419,0.24774195,0.0003295,0.03863812,0.17190181,0.21278416,0.00036069,0.02992623,0.17190181,0.21278416,0.00036069,0.02992623,0.17296805,0.24024136,0.0003,0.0354
+[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]C([H])([H])C1([H])C([H])([H])C2([H])C([H])(C([H])([H])[H])C12[H],0.27427454,0.29179461,0.01096124,0.02980427,0.28177521,0.29826488,0.00458176,0.00090996,0.28177521,0.29826488,0.00458176,0.00090996,0.27383392,0.29053282,0.0065,0.0024
+[H]C([H])([H])C#CC1([H])N(C([H])([H])[H])C1([H])C([H])([H])[H],0.23620413,0.24362545,0.02204904,0.11157504,0.21753146,0.22871587,0.02353275,0.08522492,0.21753146,0.22871587,0.02353275,0.08522492,0.22168663,0.23395723,0.0167,0.0565
+[H]ON=C(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])O[H],0.2327357,0.2556874,0.00217163,0.218358,0.22273513,0.25406317,0.00199713,0.11466828,0.22273513,0.25406317,0.00199713,0.11466828,0.22841176,0.25617955,0.0016,0.127
+[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]OC([H])([H])C([H])(N1C([H])([H])C1([H])[H])C([H])([H])[H],0.2665262,0.28363806,0.06239506,0.02314036,0.27831244,0.29313454,0.04855899,0.00120657,0.27831244,0.29313454,0.04855899,0.00120657,0.27559422,0.28608615,0.0359,0.0395
+[H]C([H])([H])C12C([H])([H])C1([H])C1([H])C([H])([H])C2([H])C1([H])[H],0.27404305,0.28575918,0.00512116,0.02129049,0.28536438,0.30677315,0.00287009,0.01284236,0.28536438,0.30677315,0.00287009,0.01284236,0.27687309,0.29140745,0.0038,0.0188
+[H]C(=Nc1nc([H])no1)N([H])[H],0.1958839,0.20118554,0.60127637,0.00236021,0.19047472,0.19672364,0.00136738,0.49828764,0.19047472,0.19672364,0.00136738,0.49828764,0.19593638,0.19792084,0.4856,0.0012
+[H]OC([H])([H])C1([H])C2([H])OC([H])([H])C1([H])C2([H])[H],0.26512485,0.27144141,0.00097719,0.00107856,0.27681755,0.28004062,0.01124206,0.00720495,0.27681755,0.28004062,0.01124206,0.00720495,0.2627246,0.28328585,0.0006,0.001
+[H]N=C1OC2([H])C([H])([H])C1([H])C2([H])O[H],0.25011285,0.25619086,0.02338176,0.04510128,0.24197978,0.26100803,0.01371854,0.05529611,0.24197978,0.26100803,0.01371854,0.05529611,0.24387587,0.25757235,0.0108,0.0294
+[H]C([H])([H])N=C1OC([H])(C#N)C1([H])[H],0.23834162,0.2556579,0.00698179,0.00818894,0.22522395,0.23381352,0.00694281,0.0048706,0.22522395,0.23381352,0.00694281,0.0048706,0.22797077,0.25008651,0.0055,0.0072
+[H]C(=O)C([H])(C([H])([H])[H])C1([H])C([H])([H])C1([H])[H],0.16163539,0.27937438,0.00068657,0.06074968,0.15576869,0.25079547,0.00084183,0.0127346,0.15576869,0.25079547,0.00084183,0.0127346,0.15658888,0.27026556,0.0005,0.0179
+[H]OC([H])(C([H])([H])C(=O)C([H])([H])[H])C([H])([H])C([H])([H])[H],0.16638934,0.25941696,0.0004077,0.02302805,0.16176071,0.24576178,0.00042594,0.03894199,0.16176071,0.24576178,0.00042594,0.03894199,0.16317435,0.26332729,0.0003,0.006
+[H]C#CC12N(C([H])([H])C1([H])O[H])C2([H])[H],0.22719207,0.24691836,0.04025219,0.00908951,0.21282455,0.23087569,0.02253176,0.01192546,0.21282455,0.23087569,0.02253176,0.01192546,0.21240743,0.23175227,0.0194,0.0025
+[H]N=c1oc([H])c(C([H])([H])[H])nc1[H],0.15344369,0.15998184,0.11891227,0.00165285,0.14851385,0.14876488,0.00211493,0.09768262,0.14851385,0.14876488,0.00211493,0.09768262,0.1500328,0.15570322,0.1143,0.0015
+[H]C([H])([H])C12C([H])([H])OC3([H])C([H])(C1([H])[H])C32[H],0.2533335,0.27041375,0.01233078,0.00534182,0.26818236,0.28103899,0.01339376,0.00584,0.26818236,0.28103899,0.01339376,0.00584,0.26615331,0.27896045,0.0133,0.0053
+[H]N([H])C12C(=O)OC1([H])C2([H])[H],0.21480817,0.23670963,0.00074926,0.0004327,0.20189883,0.23127253,0.00167296,0.00196692,0.20189883,0.23127253,0.00167296,0.00196692,0.20805631,0.236967,0.0009,0.003
+[H]C#CC([H])([H])C([H])([H])C1([H])C([H])([H])C([H])([H])C1([H])[H],0.27136889,0.28308678,2.568e-05,0.00795856,0.25004505,0.26093818,3.605e-05,0.00545357,0.25004505,0.26093818,3.605e-05,0.00545357,0.24293142,0.25226942,0.0,0.0029
+[H]OC([H])([H])C([H])([H])N(C(=O)N([H])[H])C([H])([H])[H],0.24545015,0.250602,0.01869765,0.03071636,0.24736832,0.25722853,0.01341897,0.01590611,0.24736832,0.25722853,0.01341897,0.01590611,0.24917513,0.25100157,0.0119,0.0195
+[H]C([H])([H])C(=O)C1([H])C([H])([H])C2([H])OC21[H],0.16243461,0.25033392,0.00016241,0.07306946,0.15785612,0.23512259,0.00016876,0.0461135,0.15785612,0.23512259,0.00016876,0.0461135,0.15970522,0.25554746,0.0001,0.064
+[H]OC([H])([H])C([H])(C#N)C1([H])C([H])([H])C1([H])[H],0.28353823,0.30452149,0.00261423,4.021e-05,0.2737223,0.27497819,0.00604855,0.00168165,0.2737223,0.27497819,0.00604855,0.00168165,0.27897515,0.28001148,0.0009,0.0004
+[H]C([H])([H])C([H])([H])C1=NC([H])([H])C([H])(C([H])([H])[H])O1,0.24858189,0.25822957,0.00639868,0.1289313,0.23970237,0.25834701,0.00663164,0.13390705,0.23970237,0.25834701,0.00663164,0.13390705,0.24316661,0.25801701,0.0051,0.1474
+[H]C#CC([H])([H])OC([H])=NC([H])([H])[H],0.2233643,0.25743542,0.00064756,0.0006855,0.21349572,0.23383079,0.0011188,0.00065736,0.21349572,0.23383079,0.0011188,0.00065736,0.21419712,0.22979353,0.0004,0.0002
+[H]C([H])([H])C12C([H])([H])C([H])([H])C([H])([H])OC1([H])C2([H])[H],0.26652182,0.28171563,0.03142187,0.02821717,0.27766218,0.2895304,0.01812288,0.01680241,0.27766218,0.2895304,0.01812288,0.01680241,0.27599846,0.28545773,0.0254,0.008
+[H]N=C1OC2(C([H])([H])O[H])C([H])([H])C12[H],0.24867282,0.25518653,0.00972192,0.04114908,0.2408082,0.25475046,0.00702435,0.01297323,0.2408082,0.25475046,0.00702435,0.01297323,0.24372153,0.25915624,0.0059,0.0181
+[H]C([H])([H])C([H])([H])C#CC#N,0.22013871,0.22919345,4.84e-06,0.00164022,0.18914892,0.19846345,9.55e-06,0.00116984,0.18914892,0.19846345,9.55e-06,0.00116984,0.18793972,0.19603193,0.0,0.0009
+[H]C1([H])OC([H])(C([H])([H])[H])C([H])([H])C([H])([H])C1=O,0.15562015,0.23967257,0.00022051,0.00701539,0.14949333,0.22341249,0.00029825,0.00455349,0.14949333,0.22341249,0.00029825,0.00455349,0.15309401,0.24134384,0.0002,0.005
+[H]N(C([H])([H])[H])C(C#N)(C#N)C([H])([H])[H],0.23854049,0.26717144,0.00686444,0.00660097,0.21211865,0.23662439,0.00193033,0.00748389,0.21211865,0.23662439,0.00193033,0.00748389,0.22921657,0.25823751,0.0039,0.0061
+[H]C12OC3([H])C([H])(O1)C1([H])C2([H])C31[H],0.29486839,0.30191644,0.02546288,0.01268323,0.30558267,0.3084101,0.02197304,0.00670164,0.30558267,0.3084101,0.02197304,0.00670164,0.30858409,0.31036275,0.0058,0.0148
+[H]N([H])C([H])(C#N)C#CC#N,0.21841044,0.225551,8.862e-05,0.0311351,0.18501203,0.19240737,0.00043631,0.02646114,0.18501203,0.19240737,0.00043631,0.02646114,0.18626396,0.19404011,0.0001,0.0047
+[H]C1([H])C(=O)N(C([H])([H])[H])C([H])([H])C1=O,0.1599891,0.2139313,1.119e-05,0.00026194,0.15542416,0.1905428,1.613e-05,0.00264144,0.15542416,0.1905428,1.613e-05,0.00264144,0.15779793,0.2126904,0.0,0.0002
+[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]C([H])([H])C1([H])C([H])([H])C([H])([H])C([H])(C#N)C1([H])[H],0.31040797,0.32211742,0.00116803,0.01349628,0.28342429,0.29641091,0.00019253,0.00820813,0.28342429,0.29641091,0.00019253,0.00820813,0.27905968,0.29024985,0.0002,0.0058
+[H]C1=NC23C([H])([H])C([H])([H])C2(O1)C3([H])[H],0.20118719,0.23420656,0.02322903,0.03289915,0.19230137,0.23315025,0.02071524,0.03543999,0.19230137,0.23315025,0.02071524,0.03543999,0.1977224,0.23513321,0.02,0.0376
+[H]C([H])([H])C(=O)OC([H])([H])C(=O)C([H])([H])[H],0.17312028,0.22605682,4.695e-05,0.00088977,0.16761366,0.21979934,2.863e-05,0.00139826,0.16761366,0.21979934,2.863e-05,0.00139826,0.1687382,0.22066867,0.0,0.0009
+[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(=O)C([H])([H])C([H])([H])C(F)(F)F,0.16276462,0.29004917,0.00010907,0.04909975,0.15726601,0.30376593,6.979e-05,0.02772462,0.15726601,0.30376593,6.979e-05,0.02772462,0.15717686,0.29995534,0.0001,0.018
+[H]C([H])([H])C#CC1(C([H])([H])[H])C([H])([H])C1([H])C([H])([H])[H],0.25654062,0.27006189,7.375e-05,0.02718024,0.23223539,0.24547615,0.00011499,0.02528793,0.23223539,0.24547615,0.00011499,0.02528793,0.23132965,0.24345693,0.0001,0.0215
+[H]C#CC(C([H])=O)(C([H])([H])[H])C([H])([H])[H],0.16472586,0.25841092,0.00106028,0.00231575,0.15824461,0.21715395,0.0019159,0.00183943,0.15824461,0.21715395,0.0019159,0.00183943,0.15906578,0.2286984,0.0011,0.0014
+[H]OC1([H])C([H])([H])C(=O)N([H])C1([H])C([H])([H])[H],0.21152515,0.2563622,0.00075259,0.01197097,0.20788141,0.26597431,0.00089405,0.02199595,0.20788141,0.26597431,0.00089405,0.02199595,0.20833193,0.26140898,0.0006,0.0047
+[H]N=c1onnoc1=N[H],0.18841538,0.20897445,0.0,0.01736872,0.17685025,0.19112204,0.0,0.01637461,0.17685025,0.19112204,0.0,0.01637461,0.18365108,0.20057047,0.0,0.0149
+[H]OC1([H])C(=O)C([H])([H])C([H])(O[H])C1([H])[H],0.16469435,0.24099823,3.11e-05,0.01473447,0.16013045,0.2109522,7.753e-05,0.0092912,0.16013045,0.2109522,7.753e-05,0.0092912,0.16234749,0.23527286,0.0,0.0125
+[H]OC([H])([H])C1([H])OC([H])([H])C([H])(C([H])([H])[H])C1([H])[H],0.27431473,0.28864796,0.03431534,0.00220469,0.28503793,0.29893262,0.02100218,0.01163177,0.28503793,0.29893262,0.02100218,0.01163177,0.28231199,0.28947444,0.0166,0.0097
+[H]c1nn2c(c1[H])C([H])([H])C2([H])[H],0.23924911,0.26524512,0.04443441,0.02478616,0.24884379,0.25725115,0.04584245,0.00665727,0.24884379,0.25725115,0.04584245,0.00665727,0.24565454,0.25436413,0.0653,0.0477
+[H]N=C([H])N([H])c1nc([H])oc1[H],0.21037891,0.22319829,0.02225488,0.33790642,0.20395485,0.21752796,0.02288551,0.23068457,0.20395485,0.21752796,0.02288551,0.23068457,0.20737277,0.2218226,0.0243,0.2892
+[H]C1=C([H])C2([H])C([H])([H])C2(C([H])([H])[H])C([H])([H])C1([H])[H],0.23731104,0.26299863,0.15981184,0.02439886,0.23091775,0.25763908,0.15508475,0.03763303,0.23091775,0.25763908,0.15508475,0.03763303,0.22867268,0.25582308,0.1676,0.0153
+[H]N=C([H])OC([H])(C([H])([H])[H])C([H])([H])OC([H])([H])[H],0.23787577,0.27067492,0.00233081,0.23509691,0.22990568,0.25890143,0.00179555,0.0172428,0.22990568,0.25890143,0.00179555,0.0172428,0.230003,0.27105567,0.0015,0.2159
+[H]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]OC([H])([H])C1=C([H])C2([H])OC2([H])C1([H])[H],0.22411054,0.24423433,0.02504486,0.16167281,0.22000738,0.23241706,0.01895992,0.16713481,0.22000738,0.23241706,0.01895992,0.16713481,0.22923862,0.23712135,0.1738,0.0214
+[H]C([H])([H])C12OC([H])([H])C1([H])OC2([H])[H],0.24589576,0.26164143,0.00402881,0.00543315,0.26016824,0.27618495,0.00324321,0.00174376,0.26016824,0.27618495,0.00324321,0.00174376,0.25562831,0.27170614,0.0033,0.0045
+[H]C#CC(C#N)(C([H])=O)C([H])([H])[H],0.16630503,0.25933576,0.0019507,8.971e-05,0.15816626,0.21458872,0.0032715,0.00044138,0.15816626,0.21458872,0.0032715,0.00044138,0.15942592,0.22836398,0.0021,0.0002
+[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]C#CC1(C([H])([H])[H])OC([H])([H])C1([H])O[H],0.24585544,0.25319792,0.01617627,0.0014645,0.23043765,0.23889064,0.00968549,0.00783923,0.23043765,0.23889064,0.00968549,0.00783923,0.2276143,0.24191713,0.0029,0.0077
+[H]C#CC([H])(C([H])=O)C([H])([H])O[H],0.16454546,0.25802742,0.00123973,0.00316958,0.15696991,0.21581472,0.00203003,0.00445689,0.15696991,0.21581472,0.00203003,0.00445689,0.15854761,0.22926434,0.0013,0.0019
+[H]C#CC(C#C[H])(C([H])([H])[H])C([H])([H])O[H],0.26750905,0.26774393,0.00195031,0.00018703,0.2418868,0.24582133,0.00187367,0.00142842,0.2418868,0.24582133,0.00187367,0.00142842,0.23898454,0.24125932,0.0013,0.0005
+[H]c1nc(C([H])([H])OC([H])([H])[H])n([H])n1,0.24591661,0.26065815,0.00568672,0.03088324,0.23764116,0.26411301,0.00566863,0.17497862,0.23764116,0.26411301,0.00566863,0.17497862,0.24640423,0.26316192,0.0052,0.1768
+[H]C1=C([H])C2([H])C([H])([H])C([H])([H])OC2([H])C1([H])[H],0.24911411,0.26804798,0.00248267,0.02359713,0.2333019,0.26699781,0.00238475,0.26722103,0.2333019,0.26699781,0.00238475,0.26722103,0.25499989,0.26340446,0.1087,0.1577
+[H]C1=C([H])C2([H])C([H])([H])C(=O)C1([H])C2([H])[H],0.1592858,0.21925798,0.00485699,0.02910184,0.15298728,0.21350504,0.00492175,0.01980142,0.15298728,0.21350504,0.00492175,0.01980142,0.15646025,0.22274501,0.0041,0.0618
+[H]N=c1nnonc1[H],0.13646211,0.15596348,0.00348225,0.0032243,0.12341848,0.14653485,0.00326564,0.00257451,0.12341848,0.14653485,0.00326564,0.00257451,0.13123919,0.15745248,0.0035,0.0029
+[H]C(=O)C([H])([H])C1([H])OC([H])(C([H])([H])[H])C1([H])[H],0.15912922,0.24681125,0.00039335,0.01102832,0.15342992,0.21208409,0.00039533,0.00785327,0.15342992,0.21208409,0.00039533,0.00785327,0.15410462,0.24000249,0.0003,0.0112
+[H]OC12C([H])([H])OC3([H])C([H])([H])C1([H])C32[H],0.25402523,0.26352707,0.01602849,0.0024923,0.26588317,0.2772543,0.01186186,0.0002777,0.26588317,0.2772543,0.01186186,0.0002777,0.26139428,0.26285322,0.0133,0.0051
+[H]N=C(OC([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])O[H],0.24388526,0.26906543,0.00112029,0.00444293,0.23518375,0.27625165,0.00085182,0.02536043,0.23518375,0.27625165,0.00085182,0.02536043,0.23769096,0.26689198,0.0006,0.0021
+[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]OC([H])(c1nn([H])c([H])c1[H])C([H])([H])[H],0.23783541,0.26983701,0.06661836,0.02631417,0.23546363,0.2570378,0.06464351,0.01623346,0.23546363,0.2570378,0.06464351,0.01623346,0.24375828,0.25831468,0.1065,0.0645
+[H]N=C([H])OC([H])([H])C1([H])OC([H])([H])C1([H])[H],0.23824088,0.26519255,0.00261372,0.01539526,0.22998285,0.26401202,0.00189356,0.07362814,0.22998285,0.26401202,0.00189356,0.07362814,0.23060569,0.26916308,0.0016,0.1398
+[H]OC1([H])C([H])(N([H])C([H])=O)C1([H])C([H])([H])[H],0.21567666,0.23758431,0.00117693,0.00232024,0.21102286,0.2440879,0.0014795,0.0027219,0.21102286,0.2440879,0.0014795,0.0027219,0.21023922,0.23645251,0.0013,0.0021
+[H]C([H])([H])C1([H])N2C(=O)C([H])([H])C21[H],0.18357386,0.23386044,0.00318958,0.01377701,0.17790532,0.22459973,0.00259311,0.00850162,0.17790532,0.22459973,0.00259311,0.00850162,0.18004964,0.23127085,0.002,0.0081
+[H]C#Cc1nc([H])c(O[H])n1[H],0.19542565,0.20835944,0.42573076,0.0004828,0.19063026,0.1968055,0.42396282,0.0001112,0.19063026,0.1968055,0.42396282,0.0001112,0.18849831,0.19611277,0.4113,0.0004
+[H]OC([H])([H])C1([H])N2C([H])([H])C1(O[H])C2([H])[H],0.25171536,0.2674186,0.0861966,0.00044144,0.27587643,0.28437815,0.0485852,0.00286694,0.27587643,0.28437815,0.0485852,0.00286694,0.26186467,0.26789523,0.0585,0.0005
+[H]C([H])([H])N1C([H])([H])C([H])([H])C(=O)C1([H])C([H])([H])[H],0.14965671,0.20044693,0.00126102,0.00266027,0.14364334,0.18480057,0.00179382,0.00215615,0.14364334,0.18480057,0.00179382,0.00215615,0.14909201,0.20188609,0.0009,0.0023
+[H]OC12C([H])([H])C3([H])OC1([H])C3([H])C2([H])[H],0.25261362,0.26216416,0.00063729,0.00899775,0.27076441,0.27923112,0.00020752,0.00345576,0.27076441,0.27923112,0.00020752,0.00345576,0.26229464,0.26857877,0.0047,0.0008
+[H]C#CC1([H])N([H])C1([H])C#C[H],0.24209173,0.25908435,0.0017629,0.06756427,0.22284556,0.23314114,0.00080728,0.05759591,0.22284556,0.23314114,0.00080728,0.05759591,0.22238854,0.23227044,0.0012,0.0278
+[H]C([H])(C#N)C1([H])C2([H])OC1([H])C2([H])[H],0.25187401,0.27230029,0.00513686,0.00097622,0.26460748,0.26890875,0.01686255,0.00121467,0.26460748,0.26890875,0.01686255,0.00121467,0.26900874,0.28081629,0.0012,0.0011
+[H]N=c1c([H])c(N([H])[H])c([H])nn1[H],0.14662475,0.18299118,0.01989884,0.00122095,0.14063451,0.17288678,0.02074964,0.0005774,0.14063451,0.17288678,0.02074964,0.0005774,0.1485371,0.19202258,0.0284,0.0022
+[H]N(C([H])(C#N)C([H])([H])[H])C1([H])C([H])([H])C1([H])[H],0.23535612,0.24700427,0.01270827,0.00960598,0.22572277,0.24131133,0.00426284,0.00606797,0.22572277,0.24131133,0.00426284,0.00606797,0.23390946,0.24451164,0.008,0.0094
+[H]OC1([H])C2([H])OC([H])([H])OC12C([H])([H])[H],0.24991137,0.27142451,0.00848041,0.00131192,0.26032545,0.28120409,0.00972412,0.01014079,0.26032545,0.28120409,0.00972412,0.01014079,0.25367692,0.27529655,0.0071,0.0008
+[H]C1=C([H])C([H])(C([H])([H])[H])C([H])([H])N([H])C1=O,0.16955111,0.2020865,0.00142428,0.02972337,0.16127137,0.19259907,0.00063304,0.0114039,0.16127137,0.19259907,0.00063304,0.0114039,0.17337597,0.20460187,0.0006,0.015
+[H]c1nc2nn([H])nc2o1,0.21207178,0.23974068,0.21327458,0.1253873,0.20960376,0.2173286,3.995e-05,0.24970019,0.20960376,0.2173286,3.995e-05,0.24970019,0.21377083,0.21753028,0.2706,0.0001
+[H]N([H])C1([H])C(=O)OC([H])([H])C([H])([H])C1([H])[H],0.20795552,0.24363444,0.00065582,0.00811836,0.19990046,0.22286901,0.00077808,0.00233266,0.19990046,0.22286901,0.00077808,0.00233266,0.20366476,0.23630184,0.0004,0.0046
+[H]OC([H])([H])C([H])(C([H])([H])[H])C1([H])OC1([H])C([H])([H])[H],0.26890612,0.28638968,0.01090654,0.03023319,0.27746423,0.30010701,0.00662138,0.00419696,0.27746423,0.30010701,0.00662138,0.00419696,0.26849425,0.30130772,0.0063,0.0123
+[H]N1C2([H])C([H])(C#N)C3([H])C1([H])C23[H],0.22861572,0.2496531,0.00078222,0.00016395,0.22489083,0.25219323,0.00556173,0.00795495,0.22489083,0.25219323,0.00556173,0.00795495,0.23127453,0.25534901,0.0007,0.0068
+[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]C(=O)OC1([H])C([H])([H])C2([H])N([H])C12[H],0.2114029,0.25010919,0.00103693,0.00795466,0.20423798,0.24536847,0.00141675,0.009318,0.20423798,0.24536847,0.00141675,0.009318,0.2042013,0.25001301,0.001,0.0066
+[H]OC12C([H])([H])C([H])([H])C1([H])OC2([H])C([H])([H])[H],0.24769415,0.25647478,0.00074372,0.00693853,0.26065383,0.26803731,0.00139431,0.00152845,0.26065383,0.26803731,0.00139431,0.00152845,0.25251564,0.2640586,0.0023,0.0027
+[H]C1([H])OC([H])([H])C([H])([H])C([H])([H])C([H])([H])O1,0.28679663,0.2998509,0.03989403,0.02426166,0.294906,0.31106305,0.03234702,0.03294314,0.294906,0.31106305,0.03234702,0.03294314,0.29278188,0.30590138,0.0409,0.0216
+[H]C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])[H],0.29449538,0.31117438,0.03253582,0.01142625,0.29904736,0.31517298,0.02467789,0.00298881,0.29904736,0.31517298,0.02467789,0.00298881,0.29149565,0.30692302,0.0256,0.006
+[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]C(=O)C1([H])OC1(C([H])([H])[H])C([H])([H])[H],0.15349307,0.21717213,0.00052211,0.01656403,0.14795194,0.20442572,0.00048005,0.01045823,0.14795194,0.20442572,0.00048005,0.01045823,0.14929046,0.21990061,0.0004,0.0141
+[H]C(=O)C1([H])C([H])([H])C2([H])OC2([H])C1([H])[H],0.16165334,0.2699534,-1.4e-07,0.00025629,0.15581982,0.23516327,2e-08,0.00015877,0.15581982,0.23516327,2e-08,0.00015877,0.15646025,0.26317294,0.0,0.0
+[H]C1([H])OC2([H])C3([H])C4([H])OC13C24[H],0.22747803,0.2598026,0.00014175,0.00018137,0.25208178,0.28041541,0.00324723,6.64e-06,0.25208178,0.28041541,0.00324723,6.64e-06,0.243784,0.27684369,0.0004,0.0
+[H]ON=C(C([H])([H])[H])C([H])([H])C1([H])OC1([H])[H],0.23373673,0.25449862,0.00350372,0.25286543,0.22459381,0.25181748,0.0036475,0.17057663,0.22459381,0.25181748,0.0036475,0.17057663,0.22913572,0.25482717,0.0029,0.2124
+[H]C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C1([H])C([H])([H])C1([H])[H],0.3067058,0.31443665,0.00911783,0.0182445,0.31054592,0.31668585,0.00723615,0.01795612,0.31054592,0.31668585,0.00723615,0.01795612,0.30103577,0.31001363,0.0048,0.0156
+[H]OC([H])([H])C([H])([H])c1c([H])nc([H])n1[H],0.23588675,0.24228259,0.03952569,0.12629925,0.23922535,0.24095259,0.12958084,0.01013455,0.23922535,0.24095259,0.12958084,0.01013455,0.22966123,0.23795188,0.0568,0.1884
+[H]C([H])(C#N)C1([H])OC([H])([H])C([H])([H])O1,0.28208593,0.30200673,0.0174314,0.00998959,0.27654486,0.28235549,0.01510728,0.00448586,0.27654486,0.28235549,0.01510728,0.00448586,0.2793206,0.28474112,0.0018,0.0127
+[H]c1nn2c([H])nnc2o1,0.21628594,0.24392792,0.04068086,0.15703503,0.19841979,0.2051491,0.00117534,0.0236884,0.19841979,0.2051491,0.00117534,0.0236884,0.21851516,0.22389894,0.0391,0.0037
+[H]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#CC1(C([H])([H])[H])N([H])C1(C([H])([H])[H])C([H])([H])[H],0.2479822,0.25720551,0.04435031,0.0986449,0.22940629,0.24071073,0.01348699,0.08493848,0.22940629,0.24071073,0.01348699,0.08493848,0.22835663,0.2395615,0.0106,0.0513
+[H]OC([H])(C(=O)N([H])[H])C([H])([H])OC([H])([H])[H],0.2252762,0.274538,0.00125202,0.07189074,0.22346276,0.2561917,0.0014676,0.01613463,0.22346276,0.2561917,0.0014676,0.01613463,0.22279646,0.27231985,0.001,0.025
+[H]N([H])C([H])([H])C1(C#N)N([H])C1([H])C([H])([H])[H],0.25173418,0.26704031,0.01484812,0.03014463,0.24014636,0.24856456,0.02101342,0.00379189,0.24014636,0.24856456,0.02101342,0.00379189,0.2464079,0.25665729,0.0128,0.026
+[H]c1c(C2([H])N([H])C2([H])[H])nn([H])c1[H],0.23412246,0.25781657,0.05632296,0.00228195,0.23948057,0.25133701,0.07192342,0.01195243,0.23948057,0.25133701,0.07192342,0.01195243,0.24094695,0.25269204,0.0973,0.0486
+[H]C1=NC2([H])C([H])(N([H])[H])C3([H])N1C23[H],0.18859159,0.22658552,0.00679002,0.02659698,0.18003366,0.21247731,0.00935516,0.02706292,0.18003366,0.21247731,0.00935516,0.02706292,0.18829987,0.2207532,0.007,0.0258
+[H]C#CC1(O[H])C([H])([H])C1([H])OC([H])([H])[H],0.23093296,0.26220298,0.00644294,0.08989995,0.21363711,0.24272369,0.00294216,0.05960067,0.21363711,0.24272369,0.00294216,0.05960067,0.21307626,0.23922341,0.002,0.035
+[H]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]OC1([H])C([H])([H])C([H])([H])C2([H])C([H])([H])C1([H])C2([H])[H],0.26325056,0.29671193,0.01091247,0.00548303,0.27459058,0.29670875,0.00393361,0.0027325,0.27459058,0.29670875,0.00393361,0.0027325,0.26541098,0.29995167,0.0077,0.0042
+[H]OC12C([H])([H])N(C1([H])[H])C21C([H])([H])C1([H])[H],0.25683788,0.26697343,0.08788974,0.00264271,0.28093837,0.28527975,0.05168534,0.00056584,0.28093837,0.28527975,0.05168534,0.00056584,0.26673028,0.27050443,0.0018,0.0625
+[H]N=c1oc([H])c([H])n([H])c1=N[H],0.16811216,0.19895218,0.17290381,0.00536158,0.16453896,0.19009263,0.11533245,0.00315898,0.16453896,0.19009263,0.11533245,0.00315898,0.16941439,0.19629285,0.14,0.0041
+[H]OC1(C([H])([H])[H])C([H])([H])C([H])([H])OC([H])([H])C1([H])[H],0.25798716,0.2752564,0.01783574,0.00919936,0.26534928,0.28465013,0.01059816,0.00587739,0.26534928,0.28465013,0.01059816,0.00587739,0.26286425,0.28145573,0.0099,0.0063
+[H]OC([H])([H])C1(O[H])C2([H])C([H])([H])C1([H])C2([H])[H],0.26648781,0.28218662,0.00816991,0.00555843,0.27814635,0.28408761,0.00239098,0.0042221,0.27814635,0.28408761,0.00239098,0.0042221,0.2696004,0.2804341,0.0062,0.0032
+[H]C#Cc1nnn([H])n1,0.22099778,0.23012764,0.00547571,0.05930518,0.20601612,0.21579685,0.00264184,0.00601158,0.20601612,0.21579685,0.00264184,0.00601158,0.21263895,0.21723261,0.0007,0.1714
+[H]C#CC1([H])C([H])([H])C([H])([H])C1(O[H])C([H])([H])[H],0.2616804,0.26754082,0.00031462,0.01011731,0.24154707,0.25340416,0.00036318,0.0080567,0.24154707,0.25340416,0.00036318,0.0080567,0.23556318,0.24594854,0.0001,0.0061
+[H]C([H])([H])C1([H])C([H])(C([H])([H])[H])C1([H])C([H])([H])C#N,0.28888598,0.29257819,0.00178331,0.00199315,0.28481784,0.29237808,0.00017149,0.00748393,0.28481784,0.29237808,0.00017149,0.00748393,0.28212825,0.28575173,0.0,0.004
+[H]C1=C(C([H])([H])[H])C(=O)C2([H])N([H])C12[H],0.13617794,0.19084858,0.00055013,0.01309286,0.12869602,0.17450255,0.00055696,0.0064892,0.12869602,0.17450255,0.00055696,0.0064892,0.13684714,0.18437872,0.0005,0.0302
+[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]C([H])([H])C1(C([H])([H])C#N)C([H])([H])C([H])([H])C1([H])[H],0.31102391,0.31489765,0.00860523,0.00088891,0.28407746,0.29672626,0.00020131,0.0149667,0.28407746,0.29672626,0.00020131,0.0149667,0.2804782,0.29223064,0.0001,0.0074
+[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]OC([H])([H])C([H])([H])C1([H])C([H])([H])C2([H])OC21[H],0.26615094,0.28169421,0.0005778,0.00825741,0.27850678,0.29346321,0.00109982,0.01017619,0.27850678,0.29346321,0.00109982,0.01017619,0.26305902,0.29239968,0.0001,0.0126
+[H]C([H])([H])C([H])([H])C([H])(C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H],0.32517816,0.32673856,0.00139181,0.01376257,0.32481614,0.32755162,0.0016829,0.00877961,0.32481614,0.32755162,0.0016829,0.00877961,0.32071871,0.32358883,0.0021,0.0108
+[H]C#CC1(C([H])=O)C([H])([H])OC1([H])[H],0.16406592,0.22952795,0.00086129,0.00592562,0.15801129,0.1946539,0.00139219,0.00465664,0.15801129,0.1946539,0.00139219,0.00465664,0.15870196,0.22600468,0.0008,0.006
+[H]c1nnnnc1C#N,0.11009553,0.12297744,0.00249229,0.00230476,0.10220425,0.117491,0.00241267,0.00257412,0.10220425,0.117491,0.00241267,0.00257412,0.11422425,0.12880271,0.0032,0.0022
+[H]ON=C1C([H])([H])N(C([H])=O)C1([H])[H],0.20620915,0.2241555,0.00268616,0.0380395,0.19794857,0.20995865,0.00199366,0.0047707,0.19794857,0.20995865,0.00199366,0.0047707,0.20244101,0.22420396,0.0019,0.0043
+[H]C([H])([H])Oc1nnon1,0.20286248,0.21845846,0.04946417,0.0073912,0.20250116,0.20699536,0.0082568,0.03680029,0.20250116,0.20699536,0.0082568,0.03680029,0.2053883,0.21131965,0.0072,0.0448
+[H]C(=O)N1C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C1([H])[H],0.20947574,0.24208119,0.00160516,0.19052719,0.20529174,0.25175832,0.00170542,0.15234166,0.20529174,0.25175832,0.00170542,0.15234166,0.20527806,0.24634175,0.0016,0.1607
+[H]OC1([H])C2([H])N3C2([H])C2([H])C3([H])C12[H],0.24141204,0.25258174,0.00304699,0.00669302,0.25879108,0.27051384,0.00677108,0.00268599,0.25879108,0.27051384,0.00677108,0.00268599,0.24907958,0.2612142,0.0023,0.0075
+[H]N([H])C(C#N)(C([H])([H])[H])C1([H])C([H])([H])C1([H])[H],0.25837126,0.29907407,0.03438692,0.00359167,0.25344642,0.27323427,0.01450695,0.0038975,0.25344642,0.27323427,0.01450695,0.0038975,0.25452215,0.28032753,0.0245,0.0027
+[H]ON=C1C2([H])OC([H])([H])C1([H])C2([H])[H],0.20981361,0.24733951,0.00073421,0.18427365,0.20160034,0.24278966,0.0010717,0.02258412,0.20160034,0.24278966,0.0010717,0.02258412,0.21141519,0.25143153,0.0017,0.1791
+[H]c1oc(=O)c(N([H])[H])c([H])c1[H],0.16322593,0.19238947,0.24865233,8.322e-05,0.16067264,0.18921842,0.21430228,5.398e-05,0.16067264,0.18921842,0.21430228,5.398e-05,0.15744881,0.19630387,0.2171,0.0001
+[H]C([H])([H])C([H])([H])C([H])([H])C1([H])C([H])([H])OC1([H])C([H])([H])[H],0.26462376,0.27173581,0.02362912,0.00969415,0.27713616,0.28275878,0.02837727,0.00320193,0.27713616,0.28275878,0.02837727,0.00320193,0.27381555,0.28129036,0.0139,0.0198
+[H]N1C(=O)C2([H])OC2([H])C1=O,0.18204026,0.1884745,0.000314,0.00393569,0.17175208,0.17647185,0.00056221,0.00198517,0.17175208,0.17647185,0.00056221,0.00198517,0.17924851,0.18543342,0.0003,0.0021
+[H]c1c(C([H])([H])C([H])([H])[H])c([H])n([H])c1N([H])[H],0.20868348,0.23007337,0.0063266,0.07587913,0.21944573,0.22675307,0.01138959,0.12432935,0.21944573,0.22675307,0.01138959,0.12432935,0.20340752,0.2207679,0.0063,0.1009
+[H]N([H])C(=O)C([H])([H])C1([H])N([H])C1([H])[H],0.21426918,0.26294841,0.00029192,0.01664156,0.21130044,0.26353011,0.00069411,0.00194662,0.21130044,0.26353011,0.00069411,0.00194662,0.2112976,0.26382708,0.0003,0.0094
+[H]N=C(OC([H])([H])[H])N([H])C([H])=NC([H])([H])[H],0.21335847,0.23114726,0.00035867,4.713e-05,0.20270197,0.23449734,0.00076996,0.51355539,0.20270197,0.23449734,0.00076996,0.51355539,0.20566392,0.22645669,0.0002,0.0001
+[H]C1([H])C([H])([H])C12C([H])([H])C([H])([H])C21C([H])([H])C1([H])[H],0.27859969,0.29486372,0.00029099,0.0022212,0.2869601,0.2985546,7.019e-05,0.04744503,0.2869601,0.2985546,7.019e-05,0.04744503,0.27971749,0.29346541,0.0002,0.0065
+[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]OC1([H])C([H])([H])C(=O)C2([H])N([H])C21[H],0.16230674,0.231253,0.00021117,0.03510072,0.1560942,0.2093997,0.00027587,0.0244498,0.1560942,0.2093997,0.00027587,0.0244498,0.15888203,0.22930844,0.0002,0.0335
+[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]C1([H])N2C1([H])C1([H])C([H])([H])C21[H],0.243961,0.25750248,0.01231831,0.01003878,0.25394178,0.26659028,0.01855284,0.0047477,0.25394178,0.26659028,0.01855284,0.0047477,0.24696282,0.26110763,0.0094,0.0048
+[H]c1nn([H])c(C([H])(C([H])([H])[H])C([H])([H])[H])c1[H],0.24032075,0.26264721,0.05854045,0.1694879,0.25094661,0.2529146,0.12245504,0.00739472,0.25094661,0.2529146,0.12245504,0.00739472,0.24499305,0.25143888,0.1723,0.0039
+[H]C([H])([H])C1([H])OC([H])([H])C1([H])C1([H])C([H])([H])C1([H])[H],0.26459991,0.27239119,0.0126009,0.01337192,0.2784809,0.28500485,0.02122347,0.00338034,0.2784809,0.28500485,0.02122347,0.00338034,0.27331208,0.2831021,0.0075,0.0191
+[H]OC1([H])C([H])(O[H])C1([H])C1([H])OC1([H])[H],0.23448622,0.27146345,0.00200617,0.00462937,0.24045445,0.27548879,0.00134278,0.00225857,0.24045445,0.27548879,0.00134278,0.00225857,0.23383228,0.27024719,0.0019,0.001
+[H]Oc1c(O[H])c(N([H])[H])n([H])c1[H],0.18671859,0.20438549,0.00332408,0.00209473,0.18961217,0.21194018,0.00661319,0.00488262,0.18961217,0.21194018,0.00661319,0.00488262,0.18173644,0.19983548,0.0038,0.0018
+[H]OC([H])([H])C1(C([H])([H])[H])N(C([H])=O)C1([H])[H],0.193476,0.24599569,0.00627733,0.22379749,0.18942612,0.24704493,0.00363702,0.13134368,0.18942612,0.24704493,0.00363702,0.13134368,0.1894244,0.25035478,0.0037,0.1883
+[H]OC1([H])C([H])([H])C1([H])C1(C([H])([H])[H])C([H])([H])C1([H])[H],0.26209491,0.28500843,0.00696058,0.0002908,0.27194903,0.28977476,0.00245126,0.00186872,0.27194903,0.28977476,0.00245126,0.00186872,0.26056007,0.2817387,0.0039,0.0007
+[H]N1C(=O)C2(OC2([H])C([H])([H])[H])C1([H])[H],0.20888695,0.25673928,0.00065206,0.06420947,0.20354603,0.26406785,0.0014535,0.00644585,0.20354603,0.26406785,0.0014535,0.00644585,0.20496569,0.26383443,0.0008,0.0655
+[H]C(=O)C12OC(=O)C1([H])C2([H])[H],0.16264148,0.21806407,0.00019519,0.0025283,0.15494714,0.20608752,0.00015757,0.00306497,0.15494714,0.20608752,0.00015757,0.00306497,0.15742309,0.21268305,0.0001,0.0022
+[H]C1=C([H])C2(C([H])([H])[H])C([H])([H])C1(C([H])([H])[H])C2([H])[H],0.22978335,0.26636443,0.07289236,0.06973666,0.22125495,0.26162904,0.06116447,0.00249122,0.22125495,0.26162904,0.06116447,0.00249122,0.21777283,0.26438567,0.0766,0.039
+[H]N([H])C12C([H])([H])N(C1([H])[H])C2([H])C#N,0.23546061,0.2494776,0.0338332,0.01680873,0.22624085,0.24032611,0.01110227,0.01473846,0.22624085,0.24032611,0.01110227,0.01473846,0.236967,0.24636748,0.0225,0.0137
+[H]C([H])([H])C([H])([H])C1([H])C([H])([H])C(=O)C1([H])[H],0.16268843,0.26488596,6.708e-05,0.04502495,0.15797399,0.26765803,8.109e-05,0.00124745,0.15797399,0.26765803,8.109e-05,0.00124745,0.15851822,0.27356198,0.0001,0.0386
+[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]Oc1c([H])n([H])c([H])nc1=O,0.18543811,0.19695077,0.11410651,0.16712775,0.17334308,0.18607622,0.00021492,0.08844681,0.17334308,0.18607622,0.00021492,0.08844681,0.18056414,0.19134271,0.0001,0.0817
+[H]C(=O)n1nc([H])nc1C([H])([H])[H],0.17767835,0.20745704,0.001862,0.00257267,0.16911127,0.19277326,0.00170593,0.00166528,0.16911127,0.19277326,0.00170593,0.00166528,0.17490106,0.20645036,0.0015,0.0025
+[H]C([H])([H])C1([H])N2C3([H])C1([H])C([H])([H])C23C([H])([H])[H],0.260267,0.26278656,0.00198409,0.02122756,0.27822553,0.28039242,0.00902843,0.01377869,0.27822553,0.28039242,0.00902843,0.01377869,0.27092705,0.27564934,0.0032,0.0217
+[H]c1noc(N([H])[H])c1C([H])([H])C([H])([H])[H],0.21216431,0.21681852,0.06835105,0.10565049,0.21475237,0.22131706,0.09761948,0.07417729,0.21475237,0.22131706,0.09761948,0.07417729,0.20751609,0.21413464,0.0482,0.1159
+[H]c1c(N([H])[H])c([H])n([H])c1C#N,0.18100461,0.21001365,0.15405951,0.00201126,0.1745285,0.197238,0.13649623,6.083e-05,0.1745285,0.197238,0.13649623,6.083e-05,0.18046491,0.20359494,0.1831,0.0009
+[H]N1c2nnn([H])c2C([H])([H])C1([H])[H],0.19059349,0.21578265,0.08018977,0.00148321,0.188977,0.21027341,0.07628637,0.01302819,0.188977,0.21027341,0.07628637,0.01302819,0.19340802,0.21466383,0.1012,0.0051
+[H]OC1(C(=O)N([H])[H])C([H])([H])OC1([H])[H],0.21250723,0.26076839,0.00023968,0.00270638,0.21064383,0.25014788,0.00067633,0.00113125,0.21064383,0.25014788,0.00067633,0.00113125,0.21080516,0.26750569,0.0003,0.0004
+[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]Oc1nn([H])nc1N([H])[H],0.20108533,0.22023044,0.13493612,0.00184254,0.20482289,0.22786185,0.13573499,0.00155062,0.20482289,0.22786185,0.13573499,0.00155062,0.20429317,0.21708561,0.149,0.0014
+[H]OC([H])([H])C(=NC([H])([H])C#N)N([H])[H],0.24356245,0.25743648,0.00068616,0.0864544,0.23514165,0.23786383,0.003061,0.0186655,0.23514165,0.23786383,0.003061,0.0186655,0.23923076,0.25672344,0.0004,0.0725
+[H]OC1([H])C([H])([H])C([H])([H])C1([H])C#N,0.28404097,0.29087281,0.00856281,0.01166129,0.26737275,0.26801908,0.00544486,0.01250989,0.26737275,0.26801908,0.00544486,0.01250989,0.27155179,0.27583676,0.0007,0.009
+[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])C(=O)C#N,0.15617066,0.25885115,0.00040619,9.366e-05,0.14701787,0.22196221,0.00025008,5e-05,0.14701787,0.22196221,0.00025008,5e-05,0.15039661,0.22425173,0.0003,0.0
+[H]C1=C(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])C1([H])[H],0.26230196,0.27287128,0.09952791,0.2574122,0.25641409,0.26862601,0.30466926,0.04754209,0.25641409,0.26862601,0.30466926,0.04754209,0.25009753,0.25887327,0.2435,0.0906
+[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]C(=O)C1([H])OC([H])([H])C([H])([H])C1([H])[H],0.16147901,0.24362875,2.082e-05,0.00151829,0.15448494,0.21815987,3.287e-05,0.00242335,0.15448494,0.21815987,3.287e-05,0.00242335,0.15595679,0.23652601,0.0,0.0016
+[H]N([H])c1noc(=O)n1C([H])([H])[H],0.23270789,0.25184395,0.00312538,0.10424958,0.23804084,0.25695414,0.00681157,0.08910655,0.23804084,0.25695414,0.00681157,0.08910655,0.23236231,0.25358504,0.0028,0.1089
+[H]OC1([H])C([H])([H])C1([H])C([H])([H])C([H])([H])C#N,0.2708904,0.30000948,0.0055583,0.01042708,0.28007611,0.28655414,0.00057427,6.61e-05,0.28007611,0.28655414,0.00057427,6.61e-05,0.26796138,0.2819886,0.0029,0.0
+[H]N(C(C#N)=NC([H])([H])[H])C([H])([H])[H],0.19778384,0.21052298,0.00386534,0.22046821,0.18171839,0.19725533,0.00202907,0.16008666,0.18171839,0.19725533,0.00202907,0.16008666,0.18955302,0.20380441,0.002,0.1844
+[H]N=C([H])N(C([H])=O)C(=O)N([H])[H],0.18794348,0.22534539,0.00028272,0.00216599,0.18085104,0.21612979,0.00035283,0.00157136,0.18085104,0.21612979,0.00035283,0.00157136,0.18332401,0.21945595,0.0004,0.0013
+[H]OC([H])([H])c1oc(C([H])([H])[H])c([H])c1[H],0.23105826,0.24810341,0.30095997,0.01621138,0.22178073,0.24822542,0.30061193,0.00201506,0.22178073,0.24822542,0.30061193,0.00201506,0.21641678,0.24746996,0.2793,0.0135
+[H]C1=NC([H])([H])C([H])(C([H])([H])[H])C([H])(C([H])([H])[H])O1,0.230374,0.27145522,0.00706402,0.11267765,0.22006654,0.27239106,0.00687037,0.10574136,0.22006654,0.27239106,0.00687037,0.10574136,0.22199532,0.26959305,0.006,0.1349
+[H]c1nnc2onnn12,0.1774013,0.18662708,0.02523346,0.00197989,0.16665641,0.17152282,0.00148351,0.0162633,0.16665641,0.17152282,0.00148351,0.0162633,0.18544445,0.19745413,0.0212,0.0041
+[H]C#CC1([H])C(=N[H])OC1([H])C([H])([H])[H],0.25281431,0.26169306,0.01182837,0.00074487,0.24003145,0.24182418,0.00079953,0.01309061,0.24003145,0.24182418,0.00079953,0.01309061,0.23520303,0.24310046,0.0003,0.0066
+[H]C(=O)C([H])([H])c1nc([H])n([H])c1[H],0.1622948,0.23679501,0.00141568,0.078975,0.15555349,0.20671398,0.00288364,0.0253027,0.15555349,0.20671398,0.00288364,0.0253027,0.1566587,0.22639422,0.0014,0.0397
+[H]Oc1c(C([H])([H])[H])nc([H])c([H])c1[H],0.18175632,0.18956128,0.07877155,0.00366672,0.18300559,0.19114605,0.00339325,0.09018384,0.18300559,0.19114605,0.00339325,0.09018384,0.18881803,0.19060405,0.0998,0.0036
+[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=C([H])C([H])([H])C([H])([H])OC(=O)N1[H],0.22441566,0.23667948,0.28131016,0.00460368,0.2196682,0.23163226,0.21789511,0.0248734,0.2196682,0.23163226,0.21789511,0.0248734,0.21914358,0.23008753,0.2457,0.0049
+[H]N=c1onc([H])c(=O)n1[H],0.16403448,0.18248968,0.00067969,0.00306524,0.15341684,0.16613695,0.00038706,0.00153177,0.15341684,0.16613695,0.00038706,0.00153177,0.16285096,0.1850255,0.0007,0.0039
+[H]OC1([H])C([H])([H])C([H])([H])N2C([H])(C([H])([H])[H])C21[H],0.2415591,0.25322287,0.00138185,0.01264435,0.24469133,0.26311244,0.00379923,0.01507171,0.24469133,0.26311244,0.00379923,0.01507171,0.24906488,0.25862338,0.0032,0.0087
+[H]C([H])([H])C([H])([H])C1([H])C([H])([H])C([H])([H])C1([H])C#N,0.30032479,0.31093159,0.00016661,0.02567707,0.27450922,0.28781611,0.00011597,0.01688606,0.27450922,0.28781611,0.00011597,0.01688606,0.27184946,0.28352472,0.0001,0.0132
+[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])C([H])(C([H])([H])[H])C12OC([H])(C1([H])[H])C2([H])[H],0.25462141,0.2624395,0.01439647,0.0184878,0.2720425,0.28569618,0.00543458,0.00333719,0.2720425,0.28569618,0.00543458,0.00333719,0.27420877,0.28400981,0.0059,0.0
+[H]OC1([H])C([H])(C#N)C1([H])C([H])=O,0.16077658,0.26891475,2.895e-05,0.05624759,0.15425171,0.2337031,5.725e-05,0.03412353,0.15425171,0.2337031,5.725e-05,0.03412353,0.15561134,0.25194602,0.0,0.0541
+[H]OC([H])([H])C(C#N)(O[H])C([H])=O,0.16030182,0.26098033,0.00022995,0.03303357,0.15440788,0.2232276,0.00027889,0.022328,0.15440788,0.2232276,0.00027889,0.022328,0.15484696,0.24809837,0.0002,0.0224
+[H]C(=O)n1nnc([H])n1,0.17234066,0.20143899,0.00328532,0.00307435,0.15912883,0.18390425,0.00346012,0.00227321,0.15912883,0.18390425,0.00346012,0.00227321,0.16640095,0.19395559,0.0031,0.0032
+[H]N([H])c1nn([H])c(N([H])[H])c1C([H])([H])[H],0.21000195,0.2167598,0.00931502,0.00946415,0.21502019,0.22188855,0.01273757,0.01654233,0.21502019,0.22188855,0.01273757,0.01654233,0.20768146,0.21566709,0.0112,0.0049
+[H]c1nc(N([H])[H])c([H])c(F)c1[H],0.18119107,0.20515804,0.03900478,0.00204788,0.18591255,0.19967361,0.04122913,0.00236172,0.18591255,0.19967361,0.04122913,0.00236172,0.18716799,0.20742789,0.051,0.0021
+[H]C([H])([H])C1([H])OC12C([H])([H])C([H])(C([H])([H])[H])C2([H])[H],0.27968191,0.28487783,0.016582,0.00274992,0.28378259,0.29718352,0.00102435,0.01332326,0.28378259,0.29718352,0.00102435,0.01332326,0.29315672,0.29794148,0.0029,0.0139
+[H]OC([H])([H])C([H])([H])C1(C([H])=O)OC1([H])[H],0.16000249,0.23746524,0.00023847,0.02142808,0.15352259,0.21079288,0.00014462,0.00013152,0.15352259,0.21079288,0.00014462,0.00013152,0.15486533,0.23934101,0.0002,0.0091
+[H]C1([H])C([H])([H])C([H])([H])C2(C([H])([H])C1([H])[H])C([H])([H])C2([H])[H],0.28969416,0.30667442,0.0228931,0.00426078,0.29634806,0.31197422,0.01508282,0.00052499,0.29634806,0.31197422,0.01508282,0.00052499,0.28985295,0.3035972,0.0182,0.003
+[H]C(=O)C12OC([H])=NC1([H])C2([H])[H],0.16558425,0.23155901,0.00046496,0.0638971,0.15890137,0.21011339,0.00040741,0.01268456,0.15890137,0.21011339,0.00040741,0.01268456,0.16054678,0.22575111,0.0004,0.0276
+[H]C(=O)C1([H])OC([H])=NC1([H])[H],0.16338167,0.24093841,0.00014969,0.00481884,0.15641414,0.20529931,0.00011748,0.00014529,0.15641414,0.20529931,0.00011748,0.00014529,0.15738266,0.22575846,0.0001,0.0013
+[H]C1([H])C([H])([H])C2([H])OC([H])(C1([H])[H])C([H])([H])C2([H])[H],0.2559843,0.29018751,0.00759494,0.0269686,0.26968603,0.2882629,0.00316251,0.00459646,0.26968603,0.2882629,0.00316251,0.00459646,0.27132394,0.29450909,0.0045,0.0032
+[H]c1onc(C#CC([H])([H])[H])c1[H],0.22304114,0.24130338,0.1901195,0.06507543,0.19824312,0.20914167,4.66e-05,0.20194442,0.19824312,0.20914167,4.66e-05,0.20194442,0.20343692,0.21144827,0.0001,0.2044
+[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]C1=C(C([H])([H])[H])C([H])([H])C(=O)N([H])C1([H])[H],0.21539747,0.25692289,0.00015888,0.00165841,0.21174832,0.23413326,0.00041557,9.127e-05,0.21174832,0.23413326,0.00041557,9.127e-05,0.21289619,0.24997259,0.0002,0.11
+[H]c1c(C([H])([H])[H])nc(=O)n([H])c1[H],0.16134495,0.16442011,0.00177456,0.08428479,0.15685578,0.16923273,0.00155663,0.07051191,0.15685578,0.16923273,0.00155663,0.07051191,0.16644872,0.17166712,0.0019,0.0851
+[H]C([H])([H])C12OC3(C([H])([H])[H])C1([H])C([H])([H])C23[H],0.25573295,0.26389305,0.0210961,0.0155003,0.27379972,0.28526244,0.02146734,0.00028266,0.27379972,0.28526244,0.02146734,0.00028266,0.27819974,0.27965869,0.0354,0.001
+[H]N=C([H])N([H])C(=O)C([H])([H])C#N,0.18829592,0.22328496,3.6e-07,0.00317386,0.17767135,0.21371973,1.137e-05,0.00312124,0.17767135,0.21371973,1.137e-05,0.00312124,0.18186506,0.21546497,0.0,0.0021
+[H]C([H])([H])C12OC([H])([H])C1([H])C(=O)C2([H])[H],0.15862795,0.21200316,8.69e-05,0.00338353,0.15415694,0.19806937,9.86e-05,0.00376345,0.15415694,0.19806937,9.86e-05,0.00376345,0.15512993,0.21988959,0.0001,0.0053
+[H]OC([H])([H])C12C([H])([H])C1([H])C1([H])N([H])C12[H],0.22661704,0.24100469,0.00212784,0.00297486,0.2375694,0.24463317,0.00126509,0.00220951,0.2375694,0.24463317,0.00126509,0.00220951,0.22931579,0.24291672,0.002,0.0029
+[H]C1([H])OC2([H])C1([H])OC21C([H])([H])C1([H])[H],0.24092799,0.25809629,0.0118559,0.00134645,0.2528076,0.26964463,0.00628766,0.00057988,0.2528076,0.26964463,0.00628766,0.00057988,0.25214815,0.26653183,0.0083,0.001
+[H]C#CC1([H])N2C([H])(C([H])([H])[H])C2([H])C1([H])[H],0.23552035,0.2488515,0.01854742,0.00922513,0.22269311,0.23712827,0.01699994,0.00768852,0.22269311,0.23712827,0.01699994,0.00768852,0.22633175,0.23831938,0.0036,0.0159
+[H]OC([H])([H])C(O[H])(C([H])=O)C([H])=O,0.15699307,0.1584963,0.00069738,0.00026229,0.1498592,0.15193026,0.00085356,1.252e-05,0.1498592,0.15193026,0.00085356,1.252e-05,0.15212016,0.15335861,0.0004,0.0002
+[H]OC([H])(C(=O)N([H])[H])C([H])(O[H])C([H])([H])[H],0.22576419,0.27403216,0.00102664,0.06831308,0.22439905,0.25646176,0.00117653,0.01973311,0.22439905,0.25646176,0.00117653,0.01973311,0.22356452,0.27290417,0.0008,0.0314
+[H]C(=O)C1([H])OC([H])([H])C12C([H])([H])C2([H])[H],0.15373002,0.22991996,0.000326,0.00323186,0.14814994,0.20736734,0.0005558,0.00249991,0.14814994,0.20736734,0.0005558,0.00249991,0.14980128,0.22535789,0.0003,0.003
+[H]C(=O)C12OC1([H])C([H])([H])OC2([H])[H],0.15904036,0.22603607,0.00029766,0.05576162,0.15218299,0.19960031,0.00019731,0.00238874,0.15218299,0.19960031,0.00019731,0.00238874,0.15414872,0.2276878,0.0002,0.0278
+[H]OC1([H])C2([H])C3([H])C([H])([H])C([H])([H])C2([H])C13[H],0.26150031,0.30242419,0.00511426,0.01366563,0.27422303,0.30683672,0.00195918,0.01033434,0.27422303,0.30683672,0.00195918,0.01033434,0.26295245,0.30878253,0.0041,0.0093
+[H]C1([H])OC([H])([H])C1([H])N1C([H])([H])C([H])([H])C1([H])[H],0.2356175,0.25040457,0.04656816,0.01629801,0.24893636,0.26382533,0.04088717,0.01197903,0.24893636,0.26382533,0.04088717,0.01197903,0.24484238,0.25799864,0.0299,0.0154
+[H]C(=O)C([H])([H])C([H])([H])[H],0.16275309,0.28400357,6.317e-05,0.03116543,0.15715378,0.29534952,4.526e-05,0.01245328,0.15715378,0.29534952,4.526e-05,0.01245328,0.15723934,0.29160222,0.0001,0.0078
+[H]N1C(=O)C2(OC2([H])[H])C1([H])C([H])([H])[H],0.20766176,0.25641745,0.00040858,0.09979944,0.20231491,0.26322231,0.00060795,0.00715572,0.20231491,0.26322231,0.00060795,0.00715572,0.20388893,0.26336404,0.0004,0.0866
+[H]C1([H])OC(=O)C([H])(C([H])([H])[H])C([H])([H])O1,0.21126437,0.27910423,0.00244859,0.03572578,0.20540817,0.26501906,0.00267731,0.01033585,0.20540817,0.26501906,0.00267731,0.01033585,0.20679213,0.27921035,0.0022,0.0061
+[H]C1=C(C([H])([H])[H])C([H])(C([H])([H])[H])C2([H])OC12[H],0.22028803,0.24178937,0.02133492,0.14675264,0.21801689,0.23292997,0.0146189,0.15101681,0.21801689,0.23292997,0.0146189,0.15101681,0.2274085,0.23532798,0.1513,0.0323
+[H]C1=NC([H])([H])C2(O1)C([H])([H])C([H])([H])C2([H])[H],0.24745476,0.2701592,0.00683949,0.00223015,0.2390099,0.25725812,0.00754884,0.10657834,0.2390099,0.25725812,0.00754884,0.10657834,0.23948065,0.25529021,0.0057,0.1118
+[H]C([H])([H])OC(=O)C1([H])N(C([H])([H])[H])C1([H])[H],0.20435083,0.23859015,0.02948534,0.07892463,0.19157726,0.22756251,0.03473529,0.04120526,0.19157726,0.22756251,0.03473529,0.04120526,0.20094899,0.23551908,0.023,0.0641
+[H]Oc1nn(C([H])([H])[H])c([H])c1N([H])[H],0.19934071,0.20695039,0.16279621,0.01347919,0.20162289,0.21821323,0.18780108,0.00465264,0.20162289,0.21821323,0.18780108,0.00465264,0.1989241,0.20599834,0.1378,0.0485
+[H]C([H])([H])C1([H])C2([H])OC1([H])C21OC1([H])[H],0.25153572,0.27013413,0.00677502,0.01052698,0.27026831,0.29526945,0.00486483,0.00110217,0.27026831,0.29526945,0.00486483,0.00110217,0.26516843,0.28894525,0.0044,0.0023
+[H]c1nonc1C([H])([H])[H],0.22676539,0.23539495,1.8e-05,0.05949521,0.21619993,0.2476741,5.62e-05,0.06100798,0.21619993,0.2476741,5.62e-05,0.06100798,0.22002556,0.24411107,0.0001,0.0731
+[H]OC1([H])C(=O)OC([H])([H])C1([H])C([H])([H])[H],0.22120838,0.27575217,0.00074537,0.00450019,0.21540809,0.25255176,0.00149437,0.00662003,0.21540809,0.25255176,0.00149437,0.00662003,0.21621466,0.26898301,0.0008,0.0058
+[H]OC1([H])C([H])=C([H])C([H])([H])C([H])(C([H])([H])[H])C1([H])[H],0.24785134,0.27358858,0.05293449,0.13353473,0.23488642,0.26179354,0.03942621,0.16471362,0.23488642,0.26179354,0.03942621,0.16471362,0.24397877,0.26146778,0.1124,0.12
+[H]C([H])([H])C1([H])C([H])([H])C([H])(C([H])([H])[H])C12C([H])([H])C2([H])[H],0.28950441,0.3004252,0.02375672,0.01717663,0.29749234,0.30803655,0.0399549,0.01110012,0.29749234,0.30803655,0.0399549,0.01110012,0.29009917,0.30055436,0.0246,0.0091
+[H]OC12C([H])([H])OC1(C([H])=O)C2([H])[H],0.15721754,0.19051099,0.00122942,0.16602103,0.15283018,0.18829421,0.00090635,0.13568883,0.15283018,0.18829421,0.00090635,0.13568883,0.15440597,0.19348152,0.001,0.1571
+[H]N=C1OC([H])([H])C12C([H])([H])C2([H])O[H],0.25319736,0.2711447,0.00793363,0.16375812,0.24356516,0.27122511,0.00968597,0.04019032,0.24356516,0.27122511,0.00968597,0.04019032,0.24598896,0.27037949,0.0066,0.0179
+[H]OC([H])([H])C12N([H])C1([H])C([H])([H])OC2([H])[H],0.27218685,0.28229768,0.01873032,0.01552113,0.28191344,0.29717199,0.01111508,0.02389967,0.28191344,0.29717199,0.01111508,0.02389967,0.27299971,0.28491752,0.0137,0.0176
+[H]C([H])([H])C(=O)C#CC([H])(C([H])([H])[H])C([H])([H])[H],0.15415608,0.210855,0.00017117,0.0005174,0.14582601,0.18188381,0.00014194,0.00037363,0.14582601,0.18188381,0.00014194,0.00037363,0.15120142,0.18378338,0.0002,0.0003
+[H]C([H])([H])C1=C(C([H])([H])[H])C([H])([H])C(=O)C1([H])[H],0.22504938,0.25769216,0.00447516,0.01141005,0.15832799,0.19404066,0.0,0.00351784,0.15832799,0.19404066,0.0,0.00351784,0.15869094,0.20934253,0.0,0.0037
+[H]OC12C([H])([H])C(OC([H])([H])[H])(C1([H])[H])C2([H])[H],0.25964613,0.27341131,0.00287037,0.00158446,0.27854636,0.29059422,0.00172482,0.00303875,0.27854636,0.29059422,0.00172482,0.00303875,0.26154127,0.28148146,0.0023,0.003
+[H]N=c1c([H])noc(=O)n1[H],0.20530889,0.21450589,0.16750776,0.03160255,0.16602565,0.19114956,0.00481654,2.4e-07,0.16602565,0.19114956,0.00481654,2.4e-07,0.17773444,0.20503919,0.006,0.1662
+[H]OC([H])([H])C([H])([H])OC1([H])C([H])([H])OC1([H])[H],0.25814736,0.276159,0.00028577,0.00592102,0.2708293,0.28575054,0.00356832,0.01327371,0.2708293,0.28575054,0.00356832,0.01327371,0.26349266,0.28254351,0.0006,0.0089
+[H]OC1([H])C([H])([H])C12OC([H])([H])C2=O,0.16773125,0.20328342,0.00132534,0.07318364,0.16042076,0.1992518,0.00156078,0.06629728,0.16042076,0.1992518,0.00156078,0.06629728,0.16275909,0.21215753,0.0005,0.0778
+[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]OC([H])(C([H])([H])[H])C([H])([H])N([H])C([H])([H])C#N,0.24321532,0.26839162,0.00246186,0.01064291,0.22899265,0.25304373,0.00131625,0.01149389,0.22899265,0.25304373,0.00131625,0.01149389,0.23828263,0.26229831,0.0014,0.0138
+[H]C([H])([H])C([H])([H])C12C([H])([H])C([H])([H])C1([H])C2([H])C([H])([H])[H],0.26510125,0.28215915,0.01117078,0.02352698,0.27547855,0.29391545,0.01074284,0.01039638,0.27547855,0.29391545,0.01074284,0.01039638,0.26784378,0.28501674,0.0074,0.0197
+[H]c1c([H])c2n(c1[H])C1([H])C([H])([H])C21[H],0.21109432,0.21691602,0.02856882,0.07979784,0.20647766,0.22356525,0.06190779,0.04136353,0.20647766,0.22356525,0.06190779,0.04136353,0.2040249,0.22205045,0.0721,0.0348
+[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]OC1([H])C([H])([H])C2(C([H])([H])OC2([H])[H])C1([H])[H],0.25056661,0.26553108,0.00035211,0.00086609,0.26465289,0.27767904,0.0018224,0.00151114,0.26465289,0.27767904,0.0018224,0.00151114,0.25777814,0.26535218,0.0,0.0053
+[H]c1nc(N([H])[H])nc([H])c1[H],0.16604213,0.17288646,0.00505583,0.05533463,0.16326851,0.17766487,0.00509311,0.047625,0.16326851,0.17766487,0.00509311,0.047625,0.17076309,0.18030322,0.0047,0.0624
+[H]C1([H])OC2([H])C([H])([H])C2(C([H])([H])C([H])([H])[H])O1,0.25858834,0.26736409,0.00419868,0.00364889,0.26589775,0.27243105,0.0042114,0.00132191,0.26589775,0.27243105,0.0042114,0.00132191,0.26458779,0.27170981,0.0027,0.002
+[H]C1([H])OC([H])([H])C([H])([H])C1([H])[H],0.26772704,0.31263421,0.02504043,0.01176639,0.2798477,0.30382754,0.02191863,0.05689873,0.2798477,0.30382754,0.02191863,0.05689873,0.27566036,0.30807694,0.0201,0.0702
+[H]OC1(C([H])([H])[H])C([H])([H])OC1([H])[H],0.25553936,0.26619415,0.00581059,0.01275239,0.26621918,0.27793891,0.00494562,0.00552636,0.26621918,0.27793891,0.00494562,0.00552636,0.26119583,0.26718597,0.0047,0.0078
+[H]C#CC([H])(N([H])C([H])([H])[H])C([H])([H])C#N,0.23890535,0.26235785,0.01071931,0.00271142,0.23066667,0.23505108,0.01433428,0.00107988,0.23066667,0.23505108,0.01433428,0.00107988,0.23566975,0.24095063,0.0081,0.0015
+[H]OC([H])([H])C1([H])N(C([H])([H])[H])C1([H])C([H])([H])[H],0.2390873,0.25399847,0.01600362,0.02916075,0.24246289,0.25624783,0.01578023,0.0379478,0.24246289,0.25624783,0.01578023,0.0379478,0.24568761,0.25752457,0.0137,0.0306
+[H]Oc1nc([H])oc1C([H])([H])O[H],0.20920792,0.24610007,0.15904755,0.00678908,0.20752291,0.2380375,0.16582414,0.00140361,0.20752291,0.2380375,0.16582414,0.00140361,0.20672231,0.24082568,0.1849,0.0044
+[H]c1oc(=O)nc(N([H])[H])c1[H],0.1847521,0.18730721,0.06123491,0.00172912,0.18178767,0.18543368,0.00110786,0.04401898,0.18178767,0.18543368,0.00110786,0.04401898,0.19010426,0.1904203,0.0646,0.0014
+[H]C(=NC([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])OC([H])([H])[H],0.2238271,0.25929778,0.0009676,0.34948994,0.21478171,0.2609755,0.00111737,0.37039784,0.21478171,0.2609755,0.00111737,0.37039784,0.21509013,0.25552173,0.0006,0.341
+[H]c1nn([H])nc1N1C([H])([H])C1([H])[H],0.20993378,0.2480668,0.08276251,0.00024177,0.20987346,0.23823654,0.07853923,0.00061624,0.20987346,0.23823654,0.07853923,0.00061624,0.21567444,0.2411307,0.1055,0.0006
+[H]OC([H])(C#N)C1([H])N(C([H])([H])[H])C1([H])[H],0.24972025,0.26351568,0.0428268,0.06894889,0.22916491,0.24874611,0.02919882,0.06143192,0.22916491,0.24874611,0.02919882,0.06143192,0.24827477,0.26650243,0.034,0.0514
+[H]OC([H])([H])C([H])(O[H])C([H])([H])C(=O)C([H])([H])[H],0.16664137,0.25914402,0.00033161,0.01695325,0.1618278,0.23768591,0.00039293,0.03367039,0.1618278,0.23768591,0.00039293,0.03367039,0.16317803,0.26309945,0.0002,0.0025
+[H]C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C#N,0.16231048,0.28161061,0.00020408,0.03188423,0.15672236,0.27905385,0.00019295,0.01638272,0.15672236,0.27905385,0.00019295,0.01638272,0.15686082,0.28183425,0.0001,0.0
+[H]C1=C(C([H])([H])[H])C([H])([H])C2(C([H])([H])[H])C([H])([H])C12[H],0.23958312,0.25403638,0.17344948,0.0119457,0.23026629,0.2556749,0.18792945,0.04219497,0.23026629,0.2556749,0.18792945,0.04219497,0.22863593,0.24950587,0.1871,0.0049
+[H]c1nc(N([H])[H])c([H])c([H])c1[H],0.17382635,0.19525968,0.0606542,0.00332135,0.17869335,0.19043477,0.05754476,0.0038453,0.17869335,0.19043477,0.05754476,0.0038453,0.17972993,0.19837653,0.0705,0.0033
+[H]C([H])([H])C([H])([H])C12C([H])([H])C1([H])N1C([H])([H])C12[H],0.24023035,0.25381718,0.01084999,0.00796887,0.24963349,0.26419419,0.01467253,0.0102589,0.24963349,0.26419419,0.01467253,0.0102589,0.24514372,0.25862705,0.0078,0.0059
+[H]C#CC([H])([H])C(C#C[H])(O[H])C([H])([H])[H],0.26443753,0.2664893,0.00079415,0.00037714,0.24135301,0.24354345,0.00136724,0.00160161,0.24135301,0.24354345,0.00136724,0.00160161,0.23697435,0.238448,0.0002,0.0003
+[H]C([H])([H])OC1([H])C([H])([H])OC1([H])C#N,0.24576538,0.25817493,0.00349295,0.03313447,0.23652125,0.24364644,0.00165493,0.03105571,0.23652125,0.24364644,0.00165493,0.03105571,0.24628295,0.25118164,0.0044,0.0168
+[H]C1([H])C2([H])C(=O)C1(C#N)C2([H])[H],0.19723303,0.26170169,1.185e-05,0.00216072,0.19038083,0.24278966,7.59e-06,0.00119908,0.19038083,0.24278966,7.59e-06,0.00119908,0.18945012,0.25035845,0.0,0.0012
+[H]C#CC([H])(O[H])C([H])(O[H])C([H])([H])O[H],0.25945978,0.27264432,0.00082825,0.00077682,0.23702282,0.25434268,0.0001908,0.00513052,0.23702282,0.25434268,0.0001908,0.00513052,0.23223001,0.24751038,0.0,0.0043
+[H]C([H])([H])C12C([H])([H])N=C3OC1([H])C32[H],0.12076964,0.15433937,0.00843998,0.0052798,0.11939201,0.15634219,0.0077749,0.00322151,0.11939201,0.15634219,0.0077749,0.00322151,0.12028789,0.16249082,0.0087,0.0037
+[H]N([H])C([H])(C#N)C([H])([H])C([H])([H])C([H])([H])[H],0.25886981,0.29899083,0.02942918,0.00654314,0.25617989,0.26883887,0.02616753,0.00562726,0.25617989,0.26883887,0.02616753,0.00562726,0.25413996,0.27654235,0.026,0.0005
+[H]C#CC([H])(C#N)N(C([H])([H])[H])C([H])([H])[H],0.22824191,0.24958247,0.01751503,0.05672711,0.20256985,0.22908797,0.00320201,0.01774227,0.20256985,0.22908797,0.00320201,0.01774227,0.22160211,0.23626509,0.005,0.0019
+[H]N=C1C([H])=C([H])C([H])([H])N1C([H])=O,0.17612359,0.19636747,0.0004513,0.00377586,0.16123618,0.18858643,0.00040794,0.00278669,0.16123618,0.18858643,0.00040794,0.00278669,0.17378756,0.19573426,0.0001,0.004
+[H]N=C1N([H])C(=O)C2([H])OC12[H],0.18802643,0.2171564,0.00267993,0.0235468,0.1783601,0.20169541,0.00186706,0.00643995,0.1783601,0.20169541,0.00186706,0.00643995,0.18561349,0.21331146,0.0017,0.0092
+[H]C(=O)C(=NC([H])([H])C([H])([H])[H])N([H])[H],0.14853745,0.18059218,0.00033632,0.00675253,0.13816693,0.16282091,0.00051416,0.00560568,0.13816693,0.16282091,0.00051416,0.00560568,0.14369721,0.17315547,0.0004,0.0075
+[H]C#CC(=O)C([H])(O[H])C([H])=O,0.14780519,0.16900934,0.00257551,0.00202908,0.1371978,0.1630187,0.00224659,0.00381598,0.1371978,0.1630187,0.00224659,0.00381598,0.14404266,0.16435033,0.0015,0.0012
+[H]C#CC([H])([H])N([H])C(=O)OC([H])([H])[H],0.2641852,0.26945315,0.01106985,0.00162578,0.24289733,0.25708954,0.00564721,0.03226771,0.24289733,0.25708954,0.00564721,0.03226771,0.23666198,0.25068185,0.0014,0.0102
+[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]C([H])([H])OC1([H])C([H])([H])C([H])([H])C1([H])OC([H])([H])[H],0.26131367,0.27132194,0.00895549,0.04506928,0.2680743,0.28200219,0.00707523,0.04778382,0.2680743,0.28200219,0.00707523,0.04778382,0.26768209,0.27852314,0.0102,0.0427
+[H]c1c([H])c(OC([H])([H])[H])n(C([H])([H])[H])c1[H],0.22269254,0.22842672,0.00774456,0.16121314,0.22854991,0.23483779,0.19038871,0.00257131,0.22854991,0.23483779,0.19038871,0.00257131,0.21959927,0.22307943,0.0318,0.1573
+[H]OC([H])(C([H])([H])OC([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H],0.27182412,0.27256908,0.01068676,0.03560246,0.28124054,0.28459489,0.00331722,0.04970184,0.28124054,0.28459489,0.00331722,0.04970184,0.27304381,0.27727733,0.0075,0.0344
+[H]C#CC1(C([H])([H])[H])OC1([H])C([H])=O,0.15153031,0.21919992,0.00117521,0.00413835,0.14508303,0.20505918,0.00185947,0.01161561,0.14508303,0.20505918,0.00185947,0.01161561,0.1472472,0.22110232,0.0011,0.0109
+[H]C#CC1=C([H])C([H])([H])C([H])([H])OC1([H])[H],0.21728887,0.22937488,0.01650967,0.35928659,0.19580451,0.20973012,0.00889131,0.30632321,0.19580451,0.20973012,0.00889131,0.30632321,0.2043042,0.2082474,0.1235,0.1814
+[H]C1=C([H])C23C([H])([H])C([H])([H])C2(C1([H])[H])C3([H])[H],0.21148571,0.24775683,0.03724309,0.01073046,0.2033395,0.24297867,0.03269942,0.11050897,0.2033395,0.24297867,0.03269942,0.11050897,0.20881334,0.24513637,0.0431,0.1105
+[H]C(=O)C1([H])C([H])([H])C2([H])C([H])(C([H])([H])[H])C12[H],0.15965176,0.24848367,0.00010876,0.00434541,0.15401543,0.220531,9.371e-05,0.00269056,0.15401543,0.220531,9.371e-05,0.00269056,0.15472568,0.23930426,0.0001,0.0035
+[H]OC([H])([H])C1([H])C2([H])N([H])C2([H])C1([H])C([H])([H])[H],0.2399595,0.26229826,0.00789952,0.00122333,0.25092143,0.2732198,0.00629697,0.00341978,0.25092143,0.2732198,0.00629697,0.00341978,0.2410719,0.2599684,0.006,0.0005
+[H]OC([H])([H])C#CC([H])([H])C#N,0.25221098,0.27111496,0.00042397,0.00079711,0.22904295,0.24790993,0.00018459,0.00058222,0.22904295,0.24790993,0.00018459,0.00058222,0.22750405,0.24605878,0.0001,0.0027
+[H]OC([H])([H])C([H])([H])C([H])([H])OC([H])([H])C([H])=O,0.1621613,0.26834081,4.503e-05,0.00078202,0.15730368,0.21672141,1.147e-05,0.00694426,0.15730368,0.21672141,1.147e-05,0.00694426,0.15696372,0.23932631,0.0001,0.0072
+[H]C1=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])=C1[H],0.1760283,0.19373364,0.12705798,0.0130878,0.16378741,0.18808559,0.11032023,0.01026232,0.16378741,0.18808559,0.11032023,0.01026232,0.16471415,0.19458768,0.1087,0.0118
+[H]N=C([H])OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H],0.2099886,0.23114395,0.00028298,0.00416819,0.20066739,0.22193947,0.00019761,0.00381448,0.20066739,0.22193947,0.00019761,0.00381448,0.20504654,0.22386219,0.0003,0.0031
+[H]C#CC1([H])N(C([H])([H])[H])C1([H])C([H])([H])O[H],0.23503035,0.23945021,0.05567297,0.0678201,0.2171742,0.22719839,0.03531729,0.04906513,0.2171742,0.22719839,0.03531729,0.04906513,0.22071277,0.23221531,0.0194,0.0578
+[H]C([H])([H])C1([H])OC2([H])C3([H])N(C3([H])[H])C12[H],0.23139929,0.25686802,0.01583565,0.00840053,0.24340194,0.26910117,0.00964557,0.01183121,0.24340194,0.26910117,0.00964557,0.01183121,0.24107925,0.26548448,0.0131,0.0015
+[H]N1C([H])([H])C1(C#N)C([H])([H])[H],0.27013693,0.28730927,0.00992972,0.05732175,0.2569107,0.26873299,0.01530847,0.02398716,0.2569107,0.26873299,0.01530847,0.02398716,0.26194184,0.27374205,0.0114,0.0171
+[H]C1=NC([H])([H])C2([H])C([H])(O1)C2([H])C([H])([H])[H],0.23526058,0.25889797,0.0057562,0.08280618,0.22532697,0.25634552,0.00571267,0.0669859,0.22532697,0.25634552,0.00571267,0.0669859,0.22616637,0.25802804,0.0047,0.0763
+[H]OC12C([H])([H])C1([H])C([H])([H])C21OC1([H])[H],0.26070616,0.27787049,0.00243254,0.02150603,0.27202162,0.28116608,0.00581527,0.02390257,0.27202162,0.28116608,0.00581527,0.02390257,0.26016685,0.27771833,0.0015,0.0118
+[H]C([H])([H])c1nnoc1C#N,0.20319521,0.21053893,0.00370753,0.14863708,0.18463466,0.20030565,0.00366737,0.18102339,0.18463466,0.20030565,0.00366737,0.18102339,0.19234229,0.19916664,0.0042,0.2031
+[H]OC12C([H])([H])C3([H])N([H])C1([H])C32O[H],0.21790129,0.23265924,0.00042661,0.00899518,0.23345082,0.24295582,0.00074912,0.0021149,0.23345082,0.24295582,0.00074912,0.0021149,0.22141836,0.23626509,0.0005,0.0055
+[H]C#CC1(O[H])C([H])([H])C1([H])C([H])=O,0.16265473,0.24096863,0.00088072,0.03281017,0.15560383,0.21390452,0.00161357,0.0431592,0.15560383,0.21390452,0.00161357,0.0431592,0.15756641,0.21857029,0.0007,0.0152
+[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]OC([H])(C([H])([H])C([H])([H])[H])C1([H])N(C([H])([H])[H])C1([H])[H],0.2558171,0.26123609,0.02469489,0.03212417,0.25777268,0.26994843,0.03179124,0.03045626,0.25777268,0.26994843,0.03179124,0.03045626,0.25900925,0.26848322,0.025,0.0241
+[H]OC1([H])C([H])([H])C2([H])C3([H])C([H])([H])C3([H])C12[H],0.24957585,0.25758713,0.00438099,0.00563835,0.25622061,0.26935339,0.00547841,0.0007808,0.25622061,0.26935339,0.00547841,0.0007808,0.25153076,0.25921872,0.0032,0.0036
+[H]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([H])(C#N)C1(C#N)OC1([H])[H],0.27631097,0.29320778,0.01155853,0.00834055,0.25960147,0.26676989,0.00891657,0.00703604,0.25960147,0.26676989,0.00891657,0.00703604,0.26373888,0.27336353,0.0108,0.0062
+[H]C([H])([H])C1(C([H])([H])[H])N2C3([H])C([H])([H])C3([H])C21[H],0.22787911,0.24784372,0.01395191,0.0165938,0.23844343,0.2568616,0.02510818,0.02564004,0.23844343,0.2568616,0.02510818,0.02564004,0.23233291,0.25200115,0.014,0.0208
+[H]C([H])([H])OC1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.26564665,0.28976198,0.00015494,0.01812502,0.27797785,0.29617203,0.00135666,0.00628402,0.27797785,0.29617203,0.00135666,0.00628402,0.27735451,0.29876467,0.0011,0.0133
+[H]C#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(=NC([H])([H])C([H])([H])[H])N([H])C(=O)N([H])[H],0.21435576,0.2437972,0.00170773,0.24762576,0.20452715,0.23637908,0.0014683,0.00393867,0.20452715,0.23637908,0.0014683,0.00393867,0.20768514,0.23989225,0.0012,0.2012
+[H]c1c([H])c(N([H])[H])n(C([H])([H])[H])c1N([H])[H],0.19421912,0.20980794,0.00612925,0.0023108,0.20451533,0.21633838,0.01092904,0.00129908,0.20451533,0.21633838,0.01092904,0.00129908,0.18971104,0.20339649,0.0053,0.0013
+[H]c1oc([H])c2c1N([H])C([H])([H])C2([H])[H],0.2024014,0.21216235,0.06346146,0.00455094,0.20228347,0.22694224,0.06106941,0.00323191,0.20228347,0.22694224,0.06106941,0.00323191,0.20461657,0.21219795,0.0674,0.0168
+[H]C([H])([H])C(=O)C(=O)C#N,0.10759898,0.16966499,5.1e-07,0.00020252,0.09601449,0.15898143,1.594e-05,0.00011341,0.09601449,0.15898143,1.594e-05,0.00011341,0.10358165,0.16360432,0.0,0.0002
+[H]C(=O)C([H])(C#N)N(C([H])([H])[H])C([H])([H])[H],0.16431834,0.20689983,0.00023896,0.00166021,0.15720769,0.17364327,0.00018939,0.00097533,0.15720769,0.17364327,0.00018939,0.00097533,0.15819115,0.19561298,0.0003,0.0012
+[H]C#CC(C([H])=O)(C([H])([H])[H])C([H])([H])C([H])([H])[H],0.16287774,0.25392878,0.00155598,0.00195761,0.15627037,0.21281643,0.00262464,0.00144072,0.15627037,0.21281643,0.00262464,0.00144072,0.15739001,0.22449428,0.0016,0.0012
+[H]C#CC1=C([H])C(=O)C([H])([H])C1([H])[H],0.13484995,0.20967061,9.368e-05,3.701e-05,0.12574155,0.17919054,5.82e-05,4.91e-05,0.12574155,0.17919054,5.82e-05,4.91e-05,0.13768502,0.18607653,0.0001,0.0
+[H]OC([H])([H])c1nnnc([H])n1,0.11748053,0.14432084,0.00664458,0.00013398,0.10699754,0.13887159,0.00615589,0.00023394,0.10699754,0.13887159,0.00615589,0.00023394,0.11725607,0.15281472,0.0062,0.0001
+[H]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([H])([H])C([H])([H])C1([H])OC([H])([H])C1([H])C([H])([H])[H],0.26401915,0.26552891,0.01182217,0.01097022,0.27688615,0.28060627,0.0198795,0.00093256,0.27688615,0.28060627,0.0198795,0.00093256,0.27171349,0.27753826,0.0023,0.0203
+[H]N([H])C(=O)N([H])C(=O)C([H])([H])N([H])[H],0.19486433,0.2312238,0.00054035,0.00081253,0.18583292,0.22081089,0.00070293,0.00074125,0.18583292,0.22081089,0.00070293,0.00074125,0.18974044,0.22521089,0.0005,0.0006
+[H]C#CC(=O)N([H])C([H])=N[H],0.16871241,0.21344877,2.61e-06,0.00183553,0.15492201,0.19247767,1.25e-06,0.00119149,0.15492201,0.19247767,1.25e-06,0.00119149,0.16293548,0.20066602,0.0,0.0006
+[H]c1c([H])c([H])n([H])c1[H],0.23419809,0.25109177,0.0,0.16817265,0.23711252,0.25041139,4e-08,0.15955277,0.23711252,0.25041139,4e-08,0.15955277,0.22566658,0.23848475,0.0,0.1584
+[H]C([H])([H])C([H])([H])C1([H])N2C3([H])C([H])([H])C3([H])C21[H],0.23043218,0.24769707,0.0106243,0.00699847,0.23974932,0.25638076,0.02095318,0.00952806,0.23974932,0.25638076,0.02095318,0.00952806,0.23425122,0.25287211,0.0104,0.0059
+[H]C(=O)C1([H])OC(=O)OC1([H])[H],0.1591842,0.271589,2.817e-05,0.00014156,0.15367551,0.2303574,2.035e-05,0.00160607,0.15367551,0.2303574,2.035e-05,0.00160607,0.15395027,0.26094961,0.0,0.0001
+[H]N=C1OC([H])([H])OC2([H])C([H])([H])C12[H],0.23724681,0.2673636,0.01164112,0.17847215,0.22867186,0.26099403,0.00839934,0.06765466,0.22867186,0.26099403,0.00839934,0.06765466,0.23207566,0.26640321,0.0075,0.212
+[H]C(=O)c1c([H])oc(C([H])([H])[H])c1[H],0.14883651,0.19130255,0.00018773,0.05437708,0.1419401,0.17752885,0.00013898,0.04378454,0.1419401,0.17752885,0.00013898,0.04378454,0.1455604,0.18235383,0.0002,0.0553
+[H]C#CC1([H])C([H])=C([H])C2([H])N([H])C12[H],0.22314913,0.25061858,0.01209242,0.01468423,0.20645262,0.23621987,0.00833992,0.01529849,0.20645262,0.23621987,0.00833992,0.01529849,0.22020931,0.23971952,0.0218,0.003
+[H]C([H])([H])C1([H])OC1([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],0.27647871,0.30063697,0.0384964,0.00964325,0.29111919,0.30975972,0.01845347,0.01619314,0.29111919,0.30975972,0.01845347,0.01619314,0.29221226,0.31111611,0.0297,0.0071
+[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]C(=O)N(C(=O)C([H])([H])[H])C([H])([H])[H],0.18804939,0.20651895,0.00132442,1.88e-05,0.17919068,0.19771661,0.00137347,8.78e-06,0.17919068,0.19771661,0.00137347,8.78e-06,0.1852607,0.20073584,0.0013,0.0
+[H]OC1([H])C2([H])C(=O)C([H])([H])C12O[H],0.17162282,0.243974,0.00020036,0.09528018,0.16597439,0.22945975,0.00028582,0.0674403,0.16597439,0.22945975,0.00028582,0.0674403,0.16713226,0.23944023,0.0003,0.0789
+[H]OC1(C([H])([H])[H])C2([H])C([H])([H])C([H])([H])C21C([H])([H])[H],0.25255656,0.26736931,0.00753494,0.04698327,0.26592275,0.27923101,0.00309868,0.04253244,0.26592275,0.27923101,0.00309868,0.04253244,0.25354095,0.26970697,0.0028,0.0455
+[H]Oc1nc(C([H])([H])[H])oc1N([H])[H],0.21018775,0.23180319,0.15980657,0.00026491,0.20684952,0.23400142,0.17246906,0.00199954,0.20684952,0.23400142,0.17246906,0.00199954,0.20912204,0.22536891,0.1855,0.0001
+[H]OC([H])([H])C([H])(C([H])([H])O[H])C1([H])OC1([H])[H],0.26755254,0.26864998,0.00677796,0.00238984,0.27891638,0.28106938,0.00285997,0.00078379,0.27891638,0.28106938,0.00285997,0.00078379,0.26569395,0.26652448,0.0008,0.0053
+[H]C#CC([H])(C(=O)N([H])[H])N([H])[H],0.21570414,0.24852905,0.00085809,0.0009568,0.21088954,0.22763919,0.00216577,0.00026155,0.21088954,0.22763919,0.00216577,0.00026155,0.21203626,0.23294662,0.0007,0.0002
+[H]C([H])([H])C12C3([H])C4([H])C3([H])C1(C([H])([H])[H])C42[H],0.23632145,0.24130006,0.00513777,0.00606624,0.25364854,0.25855344,0.00620528,0.00148098,0.25364854,0.25855344,0.00620528,0.00148098,0.24251247,0.24867166,0.0058,0.0026
+[H]c1nn([H])c(C2([H])OC2([H])[H])c1[H],0.23644651,0.24931663,0.03537627,0.2692974,0.24119972,0.24584006,0.24464854,0.04038007,0.24119972,0.24584006,0.24464854,0.04038007,0.23777916,0.24559574,0.2573,0.0272
+[H]OC([H])([H])C([H])(O[H])C([H])([H])C([H])([H])C#N,0.26499807,0.27244528,0.01151497,0.01340369,0.27300189,0.28022176,0.00281279,0.01706466,0.27300189,0.28022176,0.00281279,0.01706466,0.26385281,0.2724301,0.0069,0.0112
+[H]OC([H])([H])c1nonc1N([H])[H],0.199994,0.22982124,0.08255753,5.96e-06,0.19873326,0.22004704,0.06300349,6.614e-05,0.19873326,0.22004704,0.06300349,6.614e-05,0.2058587,0.2248434,0.0859,0.0002
+[H]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]OC([H])([H])c1c([H])c([H])n([H])c1N([H])[H],0.20709075,0.2231323,0.01718897,0.14354771,0.21435293,0.22132016,0.05448436,0.11514773,0.21435293,0.22132016,0.05448436,0.11514773,0.2017244,0.21398765,0.0169,0.1293
+[H]C#CC1([H])N(C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H],0.23206663,0.24280918,0.05101494,0.07843476,0.21625272,0.22851296,0.03097701,0.06026575,0.21625272,0.22851296,0.03097701,0.06026575,0.21901495,0.2327739,0.0221,0.0534
+[H]C(N([H])[H])=[N+]([H])[C-](C#N)C#N,0.12680956,0.15115269,0.38074869,0.00029813,0.14027488,0.1426932,0.29142649,0.03925003,0.14027488,0.1426932,0.29142649,0.03925003,0.13745718,0.14234851,0.3104,0.0045
+[H]C([H])([H])C12OC([H])([H])C1(C([H])([H])[H])C2([H])[H],0.24840725,0.25413429,0.00709853,0.0040254,0.26320844,0.26734461,0.00470313,0.00403528,0.26320844,0.26734461,0.00470313,0.00403528,0.25746945,0.26110396,0.0083,0.0013
+[H]C#CC1([H])C([H])([H])C([H])(C([H])([H])[H])C1([H])[H],0.26283505,0.27414443,3.4e-06,0.0086727,0.24234563,0.25314538,3.09e-06,0.00494776,0.24234563,0.25314538,3.09e-06,0.00494776,0.23652968,0.24592281,0.0,0.0048
+[H]C(=O)N1C([H])([H])C2([H])C1([H])C2([H])C([H])([H])[H],0.20715889,0.24282863,0.00823319,0.24815779,0.20328412,0.25057528,0.00483241,0.18593358,0.20328412,0.25057528,0.00483241,0.18593358,0.20323847,0.24806897,0.0052,0.2079
+[H]C#CC12OC1([H])C([H])([H])C2([H])[H],0.24170978,0.24480571,0.00641186,0.10703216,0.2228917,0.23261369,0.00591844,0.07494764,0.2228917,0.23261369,0.00591844,0.07494764,0.22044818,0.23106506,0.0052,0.0524
+[H]C([H])([H])C([H])([H])N1C([H])(C([H])([H])[H])C1([H])C([H])([H])C([H])([H])[H],0.23287712,0.25560081,0.02413193,0.00605402,0.24036603,0.26562309,0.01631111,0.01417324,0.24036603,0.26562309,0.01631111,0.01417324,0.24211558,0.26291202,0.0214,0.0072
+[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]C1([H])OC2([H])C([H])(C#N)C2([H])C1([H])[H],0.25105991,0.2680977,0.00368159,0.07674289,0.23830574,0.25148081,0.00104152,0.05345817,0.23830574,0.25148081,0.00104152,0.05345817,0.24503715,0.26074014,0.0015,0.061
+[H]N1C2([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C12C([H])([H])[H],0.23740901,0.26602186,0.01389159,0.00514436,0.24801386,0.27300763,0.01057117,0.00300844,0.24801386,0.27300763,0.01057117,0.00300844,0.24015684,0.27191561,0.0113,0.004
+[H]OC1([H])C2([H])C([H])([H])C([H])([H])C([H])([H])C12O[H],0.25230339,0.26362333,0.00669035,0.0008253,0.26342976,0.27261979,0.00159875,0.00274737,0.26342976,0.27261979,0.00159875,0.00274737,0.25217387,0.26381238,0.0035,0.0008
+[H]C#CC([H])(C#C[H])C([H])([H])C([H])=O,0.15871559,0.26656595,0.00014274,0.00054961,0.15300772,0.22713476,0.00033017,0.00766383,0.15300772,0.22713476,0.00033017,0.00766383,0.15354603,0.23794086,0.0002,0.0019
+[H]c1nc([H])c([H])o1,0.24657988,0.248356,0.00292142,0.12931429,0.23719908,0.24585004,0.00272522,0.14271812,0.23719908,0.24585004,0.00272522,0.14271812,0.23807315,0.2426411,0.1472,0.0031
+[H]C([H])([H])C([H])([H])C(=O)C#CC#N,0.14611767,0.1954664,-5e-08,1.49e-06,0.13347196,0.16184639,3.97e-06,1e-07,0.13347196,0.16184639,3.97e-06,1e-07,0.1414702,0.16380277,0.0,0.0
+[H]N([H])C(=O)OC1([H])C([H])([H])C1([H])C([H])([H])[H],0.26403731,0.28063249,0.00069412,0.01081425,0.25890496,0.29107037,0.00032497,0.08213377,0.25890496,0.29107037,0.00032497,0.08213377,0.25752457,0.27764115,0.0004,0.0126
+[H]OC([H])([H])C([H])([H])C([H])(OC([H])([H])[H])C([H])([H])[H],0.26566282,0.27280261,0.00819234,0.01857309,0.27801959,0.28196854,0.00385591,0.01413913,0.27801959,0.28196854,0.00385591,0.01413913,0.26379401,0.27961827,0.0052,0.0164
+[H]c1c(C([H])([H])[H])c(C([H])([H])[H])nn1C([H])([H])[H],0.2260361,0.26055899,0.10525656,0.02288824,0.23352638,0.25292788,0.14434388,0.0056382,0.23352638,0.25292788,0.14434388,0.0056382,0.2288454,0.24907223,0.148,0.0477
+[H]C1([H])C(=O)C([H])([H])N1C([H])(C([H])([H])[H])C([H])([H])[H],0.16710172,0.19058631,1.849e-05,0.00240062,0.16160944,0.17336148,2.478e-05,0.00076029,0.16160944,0.17336148,2.478e-05,0.00076029,0.16198368,0.19248194,0.0,0.0009
+[H]C([H])([H])C1([H])C([H])([H])C1([H])C([H])([H])C1([H])C([H])([H])C1([H])[H],0.29392856,0.30219417,0.00615563,0.00019912,0.29765222,0.30407856,0.00539413,0.00133742,0.29765222,0.30407856,0.00539413,0.00133742,0.28927966,0.2970448,0.0057,0.0005
+[H]OC1(C([H])([H])[H])C2([H])N3C([H])([H])C1([H])C32[H],0.25159183,0.27073713,0.00793949,0.00412558,0.2637011,0.28605268,0.00379293,0.00138797,0.2637011,0.28605268,0.00379293,0.00138797,0.26045717,0.27573019,0.009,0.0032
+[H]C#CC12N=C([H])N([H])C1([H])C2([H])[H],0.22318192,0.23268334,0.02479342,0.04096677,0.21396301,0.22655763,0.01776188,0.01723667,0.21396301,0.22655763,0.01776188,0.01723667,0.2163249,0.22769882,0.0122,0.0127
+[H]Oc1c(N([H])[H])c(C([H])([H])[H])nn1[H],0.22162859,0.25108586,0.00056696,6e-05,0.23098999,0.24518834,0.0001274,0.07546641,0.23098999,0.24518834,0.0001274,0.07546641,0.2180558,0.24112335,0.0004,0.0825
+[H]OC1(C([H])([H])[H])C2([H])OC([H])([H])OC21[H],0.25703518,0.27319659,0.00660336,0.00917621,0.26710861,0.28164556,0.00651362,0.01722658,0.26710861,0.28164556,0.00651362,0.01722658,0.25646252,0.27772935,0.0058,0.0109
+[H]N=C1OC([H])([H])C([H])([H])N=C([H])N1[H],0.21243759,0.22927829,0.00550962,0.36467137,0.20163951,0.22689277,0.00320769,0.28226542,0.20163951,0.22689277,0.00320769,0.28226542,0.20604612,0.227482,0.0052,0.3167
+[H]C(=O)N([H])c1nn([H])c([H])c1[H],0.20856915,0.22187116,0.00109077,0.23394527,0.20233556,0.22149757,0.0011307,0.2581936,0.20233556,0.22149757,0.0011307,0.2581936,0.20305472,0.22255391,0.0012,0.2996
+[H]c1noc(=O)c(C([H])([H])[H])c1[H],0.14966011,0.18027078,0.00113411,0.10326096,0.14474124,0.17604576,0.00084233,0.11935683,0.14474124,0.17604576,0.00084233,0.11935683,0.1581691,0.17879282,0.0013,0.1372
+[H]C([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#CC([H])(C([H])([H])O[H])C([H])([H])C([H])([H])C([H])([H])[H],0.27042232,0.2802316,0.00021403,0.00367104,0.24899314,0.25975372,0.00039278,0.00575516,0.24899314,0.25975372,0.00039278,0.00575516,0.2426264,0.25266264,0.0002,0.0003
+[H]C([H])([H])C12OC3([H])C([H])([H])C([H])([H])C1([H])C32[H],0.24467158,0.25680148,0.00536546,0.00771362,0.25854234,0.27820704,0.00263098,0.01567225,0.25854234,0.27820704,0.00263098,0.01567225,0.25503297,0.27272777,0.0039,0.0115
+[H]C([H])([H])C#CC([H])([H])OC1([H])C([H])([H])C1([H])[H],0.25653925,0.2715504,0.00070317,0.01709967,0.23144256,0.25147124,5.538e-05,0.00738017,0.23144256,0.25147124,5.538e-05,0.00738017,0.22945911,0.24792565,0.0,0.006
+[H]OC1(C([H])([H])[H])C2([H])N=C([H])OC21[H],0.22402702,0.24382049,0.01988215,0.04042403,0.21763636,0.23496486,0.01185705,0.04267246,0.21763636,0.23496486,0.01185705,0.04267246,0.22337342,0.23699272,0.012,0.0503
+[H]C(=O)C([H])([H])C([H])([H])C1(C([H])([H])[H])OC1([H])[H],0.16288612,0.28548992,0.00031352,0.03424721,0.15734594,0.23804352,0.00026696,0.00717393,0.15734594,0.23804352,0.00026696,0.00717393,0.15758111,0.28311313,0.0002,0.0124
+[H]C1([H])N2C([H])([H])C3([H])C2([H])C13[H],0.24600795,0.26742331,0.0007814,0.00013748,0.26402578,0.28590927,0.00048105,0.00325044,0.26402578,0.28590927,0.00048105,0.00325044,0.25467282,0.27661217,0.0026,0.0006
+[H]C([H])([H])C([H])([H])C1([H])C2([H])C([H])([H])C([H])([H])C1([H])C2([H])[H],0.31128181,0.32706319,0.01213244,0.05828065,0.31887087,0.33220948,0.01254499,0.03867346,0.31887087,0.33220948,0.01254499,0.03867346,0.31100219,0.32577174,0.0109,0.0302
+[H]OC([H])([H])C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H],0.17807603,0.25025638,8.279e-05,0.03629611,0.17449865,0.21337137,0.00016783,0.02776366,0.17449865,0.21337137,0.00016783,0.02776366,0.17529796,0.24122625,0.0001,0.0339
+[H]C1([H])OC2([H])C(=O)C1([H])C([H])([H])C2([H])[H],0.1544685,0.22497789,0.00013382,0.00291963,0.14791989,0.20865157,0.00020723,0.00131718,0.14791989,0.20865157,0.00020723,0.00131718,0.15146969,0.22707408,0.0002,0.0012
+[H]C1=C([H])C2(N([H])C2([H])[H])C2([H])OC12[H],0.21612236,0.23320183,0.00128673,0.12548226,0.20614396,0.21956939,0.00801743,0.06479313,0.20614396,0.21956939,0.00801743,0.06479313,0.22458983,0.22895932,0.001,0.191
+[H]N([H])C(C#CC(=O)[O-])=[N+]([H])[H],0.1033664,0.10671302,0.01311988,0.38240502,0.10281116,0.10547064,4.43e-05,0.00419099,0.10281116,0.10547064,4.43e-05,0.00419099,0.13065855,0.13173898,0.0038,0.0002
+[H]OC12C(=O)N([H])C1(C([H])([H])[H])C2([H])[H],0.19825827,0.23639764,0.00650346,0.01660927,0.19318923,0.23476496,0.00484934,0.00165248,0.19318923,0.23476496,0.00484934,0.00165248,0.19516097,0.23758806,0.0038,0.0026
+[H]C(=O)OC1([H])C2([H])C([H])([H])C([H])([H])C12[H],0.21385204,0.27303389,0.00152966,0.1302458,0.2075433,0.25686478,0.00174767,0.04257098,0.2075433,0.25686478,0.00174767,0.04257098,0.20669291,0.26766371,0.0015,0.0705
+[H]C(=O)C1(C([H])([H])[H])C([H])([H])C2([H])N([H])C21[H],0.16192036,0.22314577,0.00031105,0.00586362,0.15798186,0.19032801,0.00026865,0.00329698,0.15798186,0.19032801,0.00026865,0.00329698,0.15766931,0.21841962,0.0002,0.0036
+[H]C1=NC([H])([H])C2(N([H])C2([H])[H])C([H])([H])O1,0.23029832,0.26058754,0.00538603,0.0967691,0.22091191,0.24978657,0.00543455,0.02624167,0.22091191,0.24978657,0.00543455,0.02624167,0.22227462,0.2590019,0.0047,0.089
+[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]N=c1onc(N([H])[H])c([H])c1[H],0.14825002,0.17159099,0.03313485,0.00026477,0.14201401,0.16021528,0.02824949,1.34e-06,0.14201401,0.16021528,0.02824949,1.34e-06,0.15133372,0.17772709,0.0409,0.0001
+[H]C(=O)C([H])([H])C(F)(F)F,0.16243108,0.30710061,4.796e-05,0.01191784,0.15651651,0.31445241,3.072e-05,0.02061449,0.15651651,0.31445241,3.072e-05,0.02061449,0.15657785,0.31294256,0.0001,0.0018
+[H]C([H])([H])OC([H])([H])C([H])([H])OC([H])([H])[H],0.27496428,0.27556077,0.07322836,3e-08,0.28839826,0.28974374,2e-08,0.1159277,0.28839826,0.28974374,2e-08,0.1159277,0.27870321,0.27887226,0.0757,0.0
+[H]C([H])([H])C1([H])OC1([H])C#N,0.26608717,0.28624348,0.0213534,0.0141246,0.25178674,0.26424186,0.01548787,0.00608305,0.25178674,0.26424186,0.01548787,0.00608305,0.25745475,0.26761961,0.0205,0.0058
+[H]C([H])([H])N1C([H])(C#N)C1(C([H])([H])[H])C([H])([H])[H],0.24138444,0.25191224,0.07671358,0.02286858,0.22436133,0.2378859,0.04417779,0.02835628,0.22436133,0.2378859,0.04417779,0.02835628,0.23359341,0.24928537,0.0528,0.0321
+[H]OC([H])([H])C(=O)C(=O)N([H])C([H])([H])[H],0.1328585,0.20185891,2.777e-05,0.00020564,0.12606661,0.18791426,1.25e-06,0.0263204,0.12606661,0.18791426,1.25e-06,0.0263204,0.13128696,0.19964439,0.0,0.0002
+[H]C([H])([H])C12N3C([H])([H])C1([H])C1([H])C3([H])C12[H],0.24501525,0.24648396,0.0206216,0.00741283,0.26172894,0.26813876,0.00856941,0.00882866,0.26172894,0.26813876,0.00856941,0.00882866,0.25791044,0.26077321,0.0098,0.0163
+[H]OC1([H])C([H])=C([H])C([H])([H])C([H])([H])C([H])=C1[H],0.24400802,0.25869095,0.02507417,0.00126045,0.22424138,0.23074234,0.00495421,0.0061147,0.22424138,0.23074234,0.00495421,0.0061147,0.23600049,0.24669455,0.0239,0.0063
+[H]C(=O)C1([H])C([H])([H])C([H])(C([H])([H])[H])C1([H])C([H])([H])[H],0.15847046,0.27273838,5.42e-06,0.03699599,0.1533108,0.24767025,8.52e-06,0.00353216,0.1533108,0.24767025,8.52e-06,0.00353216,0.15418914,0.26308107,0.0,0.0056
+[H]OC1([H])C2([H])C([H])=C([H])C([H])([H])C([H])([H])C12[H],0.23109859,0.24482258,0.09219052,0.04321545,0.21579009,0.23050623,0.06087723,0.060988,0.21579009,0.23050623,0.06087723,0.060988,0.22862858,0.24095798,0.1502,0.0052
+[H]OC([H])([H])C1([H])C([H])([H])C1([H])OC([H])=O,0.21474317,0.27655262,0.001477,0.15244354,0.2084951,0.24671401,0.00172079,0.00282654,0.2084951,0.24671401,0.00172079,0.00282654,0.20720372,0.27158486,0.0015,0.0839
+[H]OC([H])([H])C12OC1([H])C([H])([H])C2=O,0.16121247,0.22385123,0.00020696,0.0033514,0.15493398,0.21132987,0.00034513,0.00469628,0.15493398,0.21132987,0.00034513,0.00469628,0.15734591,0.2245788,0.0003,0.0084
+[H]C([H])([H])C([H])([H])C(=O)C([H])(C([H])([H])[H])C([H])([H])[H],0.16763689,0.25088085,0.000336,0.00982188,0.16392835,0.2679609,0.00032905,0.00260371,0.16392835,0.2679609,0.00032905,0.00260371,0.16457083,0.26361026,0.0003,0.0056
+[H]C#CC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],0.27142956,0.28329981,9.1e-07,0.00887094,0.25006218,0.26111638,1.898e-05,0.00671077,0.25006218,0.26111638,1.898e-05,0.00671077,0.24286894,0.25228779,0.0,0.0039
+[H]C([H])([H])C([H])([H])C([H])([H])N1C([H])([H])C1([H])C([H])([H])[H],0.25000306,0.26757244,0.02474704,0.008033,0.2596059,0.27874149,0.02480347,0.00500356,0.2596059,0.27874149,0.02480347,0.00500356,0.25751722,0.27215815,0.0191,0.0077
+[H]C#CC(=O)C([H])([H])OC([H])=N[H],0.15304342,0.21281276,0.00010514,0.00042196,0.14099825,0.17518399,0.00014612,0.00100835,0.14099825,0.17518399,0.00014612,0.00100835,0.1485665,0.18708347,0.0001,0.0002
+[H]C(=O)OC([H])(C([H])([H])[H])C1([H])C([H])([H])C1([H])[H],0.21848729,0.28590436,0.00120353,0.20997288,0.21264705,0.28901898,0.00135959,0.12670896,0.21264705,0.28901898,0.00135959,0.12670896,0.2110036,0.28992645,0.0012,0.1745
+[H]C([H])([H])C([H])(C#N)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],0.31341931,0.32463617,0.00030595,0.0089187,0.28530971,0.29824675,1.637e-05,0.00836507,0.28530971,0.29824675,1.637e-05,0.00836507,0.28154761,0.29289212,0.0,0.0066
+[H]C([H])([H])C([H])([H])C1([H])C2([H])C([H])([H])C([H])([H])C12C([H])([H])[H],0.266341,0.27672192,0.0085261,0.0118052,0.27683492,0.29141713,0.00750181,0.01634297,0.27683492,0.29141713,0.00750181,0.01634297,0.26793566,0.28029445,0.0062,0.0106
+[H]C([H])([H])C1([H])C([H])([H])OC([H])([H])C12OC2([H])[H],0.27795002,0.28307459,0.01691843,0.00046668,0.28911539,0.29095001,0.00014155,0.02038556,0.28911539,0.29095001,0.00014155,0.02038556,0.28455003,0.28985663,0.017,0.001
+[H]C1=C([H])C([H])([H])C2([H])OC([H])(C1([H])[H])C2([H])[H],0.25825616,0.26039978,0.01114292,3.735e-05,0.23868099,0.27006937,0.00260872,0.00355622,0.23868099,0.27006937,0.00260872,0.00355622,0.26162947,0.2628422,0.0905,0.0007
+[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]c1c(C([H])([H])C([H])([H])[H])oc(=O)n1[H],0.22766416,0.23677897,0.00936637,0.2346676,0.23055643,0.24018132,0.23509401,0.00673113,0.23055643,0.24018132,0.23509401,0.00673113,0.22450898,0.23016102,0.0185,0.2286
+[H]C([H])([H])C#CC([H])([H])C([H])([H])C1([H])C([H])([H])C1([H])[H],0.27075784,0.28173166,1.832e-05,0.00757041,0.2444559,0.25465044,3.49e-06,0.00361808,0.2444559,0.25465044,3.49e-06,0.00361808,0.24218908,0.25104934,0.0,0.0021
+[H]C1([H])N2C([H])([H])C([H])(C2([H])C#N)C1([H])[H],0.24520563,0.25385854,0.00631537,0.015717,0.2312042,0.24661995,0.00610138,0.00789428,0.2312042,0.24661995,0.00610138,0.00789428,0.2440045,0.26103413,0.0091,0.0103
+[H]OC1([H])C2([H])C3([H])OC([H])([H])C2([H])C13[H],0.26169583,0.27005627,0.00058347,0.00272206,0.27778945,0.29292097,0.00058218,0.00166435,0.27778945,0.29292097,0.00058218,0.00166435,0.26426072,0.2819298,0.0012,0.0057
+[H]C1([H])OC([H])([H])C([H])([H])C2([H])OC2([H])C1([H])[H],0.26738204,0.28380987,0.0099131,0.04357244,0.27793385,0.29064823,0.01317466,0.02220141,0.27793385,0.29064823,0.01317466,0.02220141,0.27743168,0.29530288,0.0141,0.0269
+[H]C([H])([H])C1([H])C2([H])OC([H])(C2=O)C1([H])[H],0.17653547,0.22208141,1.941e-05,0.01854395,0.16954535,0.22223532,1.843e-05,0.00644117,0.16954535,0.22223532,1.843e-05,0.00644117,0.16952464,0.23476204,0.0,0.0068
+[H]C([H])([H])C12OC3([H])C([H])(C([H])([H])C1([H])[H])C32[H],0.24793994,0.25781965,0.00826761,0.00537314,0.26148657,0.27702612,0.0025891,0.00486873,0.26148657,0.27702612,0.0025891,0.00486873,0.2602771,0.27255137,0.0026,0.007
+[H]C1([H])OC([H])([H])C([H])(C#N)OC1([H])[H],0.25510954,0.28105231,0.00857509,0.02413387,0.23689013,0.26284453,0.00932236,0.01414898,0.23689013,0.26284453,0.00932236,0.01414898,0.25088764,0.27772935,0.0054,0.0028
+[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#Cc1nnnnc1[H],0.18899735,0.2144176,0.06656358,0.26477922,0.10444403,0.11776196,0.00240392,0.00258448,0.10444403,0.11776196,0.00240392,0.00258448,0.11708335,0.12932823,0.0035,0.002
+[H]c1c(N([H])[H])nc(C#N)n1[H],0.17659952,0.21942492,0.20432672,0.00101189,0.17008087,0.20023038,0.17282129,4.177e-05,0.17008087,0.20023038,0.17282129,4.177e-05,0.17624241,0.21117632,0.2229,0.001
+[H]Oc1c([H])nn(C([H])([H])[H])c1[H],0.21447057,0.22552258,0.11856642,0.00012145,0.22070111,0.23569102,0.13923724,1.186e-05,0.22070111,0.23569102,0.13923724,1.186e-05,0.21716279,0.22032323,0.1411,0.0007
+[H]OC([H])([H])C([H])([H])C1([H])N([H])C1([H])C#N,0.25802892,0.27161773,0.00745854,0.01764177,0.24719207,0.25884106,0.01284411,0.04640067,0.24719207,0.25884106,0.01284411,0.04640067,0.25174758,0.26885806,0.0086,0.0375
+[H]C(=O)C1([H])N([H])C1([H])C([H])([H])C([H])([H])[H],0.16113803,0.23910295,0.00026409,0.05727114,0.15419701,0.21293359,0.00029796,0.02996346,0.15419701,0.21293359,0.00029796,0.02996346,0.15600824,0.23038887,0.0003,0.0494
+[H]C([H])([H])OC([H])([H])C1([H])N2C([H])([H])C([H])([H])C21[H],0.25207083,0.25863682,0.00050803,0.01794701,0.26266919,0.27410829,0.01162834,0.00538523,0.26266919,0.27410829,0.01162834,0.00538523,0.25975526,0.26560207,0.0028,0.0197
+[H]N=c1oc([H])c([H])nc1O[H],0.16737218,0.18792077,0.17495213,0.00013267,0.162013,0.17687463,0.14136364,1.717e-05,0.162013,0.17687463,0.14136364,1.717e-05,0.16137364,0.18506225,0.1557,0.0001
+[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([H])([H])C1([H])C2([H])OC(=O)C21[H],0.22235838,0.24435529,0.00124904,0.00870775,0.21498803,0.24358712,0.00183193,0.00146859,0.21498803,0.24358712,0.00183193,0.00146859,0.2164719,0.24745526,0.0013,0.0008
+[H]C([H])([H])N1C([H])([H])C2([H])OC([H])([H])C([H])([H])C12[H],0.23190793,0.25543554,0.03380306,0.01488293,0.24803968,0.26837606,0.03007099,0.00585174,0.24803968,0.26837606,0.03007099,0.00585174,0.24026341,0.26481196,0.0251,0.0153
+[H]OC([H])([H])C1([H])C([H])(O[H])C2([H])C([H])([H])C12[H],0.26334064,0.27221347,0.00359999,0.00403587,0.26667157,0.28000677,0.00330089,0.00139916,0.26667157,0.28000677,0.00330089,0.00139916,0.26164417,0.2708168,0.0019,0.0034
+[H]N1C([H])(C([H])([H])C#N)C1(C([H])([H])[H])C([H])([H])[H],0.26214815,0.29306949,0.01061466,0.00430716,0.26700216,0.27466336,0.02676151,0.00415614,0.26700216,0.27466336,0.02676151,0.00415614,0.2644702,0.28104782,0.0093,0.0006
+[H]C(=O)C1([H])C([H])([H])C1(OC([H])([H])[H])C([H])([H])[H],0.16445431,0.2587775,0.00020291,0.01842003,0.1585292,0.22885048,0.00024473,0.00567732,0.1585292,0.22885048,0.00024473,0.00567732,0.15974932,0.25106037,0.0001,0.0099
+[H]ON=C1C([H])([H])C([H])(O[H])C1([H])O[H],0.21563135,0.23242346,0.00354568,0.0006212,0.2046743,0.21060637,0.00291021,0.00119848,0.2046743,0.21060637,0.00291021,0.00119848,0.21204728,0.23057629,0.0028,0.002
+[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]OC([H])([H])C1=C([H])C2([H])C([H])([H])C2([H])C1([H])[H],0.24303873,0.25494174,0.19944447,0.00717356,0.23246895,0.25287938,0.21850509,0.00969124,0.23246895,0.25287938,0.21850509,0.00969124,0.23074901,0.24608083,0.207,0.006
+[H]C12OC3([H])C([H])(OC1=O)C23[H],0.1979916,0.21761867,0.01209842,0.02977739,0.19377254,0.21571244,0.00646605,0.02177906,0.19377254,0.21571244,0.00646605,0.02177906,0.19721158,0.22109497,0.0039,0.0265
+[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=C(OC([H])([H])C([H])([H])O[H])C([H])([H])[H],0.25069503,0.28804616,0.00901593,0.00698264,0.24174827,0.28660335,0.00881081,0.00094241,0.24174827,0.28660335,0.00881081,0.00094241,0.24307474,0.28508657,0.007,0.005
+[H]N=C1OC2(C([H])([H])[H])C([H])([H])OC12[H],0.22639615,0.24846602,0.01351185,0.05014414,0.2200836,0.2446656,0.00997445,0.01144852,0.2200836,0.2446656,0.00997445,0.01144852,0.22489852,0.24899138,0.0076,0.0244
+[H]OC1([H])C([H])([H])C([H])(C([H])([H])[H])C2([H])N([H])C12[H],0.24686861,0.27169164,0.00174079,0.01473128,0.25599441,0.28474612,0.00179582,0.0059942,0.25599441,0.28474612,0.00179582,0.0059942,0.24925597,0.27494743,0.0014,0.0084
+[H]C#CC([H])([H])c1nc([H])n([H])c1[H],0.23928898,0.24420849,0.0919821,0.00026034,0.24207023,0.24628687,0.07820453,0.00400517,0.24207023,0.24628687,0.07820453,0.00400517,0.23735287,0.23820545,0.1193,0.0002
+[H]OC1([H])C([H])=C([H])C([H])(C([H])([H])[H])C([H])([H])C1([H])[H],0.25062386,0.27214537,0.04660854,0.01741671,0.23392958,0.26379241,0.02624229,0.27075756,0.23392958,0.26379241,0.02624229,0.27075756,0.24904283,0.26116643,0.091,0.2492
+[H]C([H])([H])C1([H])C(=O)C2(C([H])([H])[H])N1C2([H])[H],0.16468039,0.21501451,0.00371185,0.06163723,0.15923583,0.21050034,0.00261805,0.04246792,0.15923583,0.21050034,0.00261805,0.04246792,0.16083342,0.22238854,0.002,0.0546
+[H]OC1(C([H])([H])[H])C([H])([H])C1([H])C([H])([H])C([H])([H])[H],0.2616299,0.29050287,0.00811914,0.06836304,0.2735184,0.29817998,0.00592139,0.04681638,0.2735184,0.29817998,0.00592139,0.04681638,0.2603065,0.28944136,0.0052,0.0619
+[H]OC([H])([H])C1(O[H])C([H])([H])N2C([H])([H])C21[H],0.25207811,0.25984258,0.01390115,0.0303099,0.25068127,0.26884763,0.00461455,0.0094718,0.25068127,0.26884763,0.00461455,0.0094718,0.2561722,0.2668001,0.0083,0.0249
+[H]C(=O)C([H])([H])OC([H])(C([H])=O)C([H])([H])[H],0.16073831,0.16206744,5.677e-05,8.963e-05,0.1559981,0.15714954,2.005e-05,4.445e-05,0.1559981,0.15714954,2.005e-05,4.445e-05,0.15573997,0.1568498,0.0001,0.0001
+[H]OC([H])([H])C1([H])C2([H])OC([H])(C([H])([H])[H])C21[H],0.25464278,0.26156553,0.00879921,0.015511,0.26945565,0.27737126,0.00498224,0.02136435,0.26945565,0.27737126,0.00498224,0.02136435,0.25981038,0.26891319,0.0079,0.0058
+[H]N=C(OC([H])([H])C1([H])C([H])([H])C1([H])[H])C([H])([H])[H],0.24954011,0.2852552,0.00113672,0.01291326,0.24065306,0.28803691,0.00051164,0.11526909,0.24065306,0.28803691,0.00051164,0.11526909,0.24241325,0.28337772,0.0006,0.0098
+[H]C([H])([H])C1(C2([H])OC([H])([H])C2([H])[H])OC1([H])[H],0.26232293,0.26539861,0.00148953,0.00941285,0.27643556,0.2801056,0.00113366,0.01323366,0.27643556,0.2801056,0.00113366,0.01323366,0.27059998,0.27881713,0.002,0.0122
+[H]C(=O)C([H])(C(=O)C([H])([H])[H])C([H])([H])[H],0.15494458,0.1668677,0.00463121,0.00198175,0.14983387,0.15982788,0.0060665,0.00208838,0.14983387,0.15982788,0.0060665,0.00208838,0.15112425,0.16280319,0.0027,0.0015
+[H]C([H])([H])C12OC3=NC([H])([H])C1([H])C32[H],0.12106394,0.15625258,0.00953949,0.00550127,0.11975237,0.15880004,0.0082029,0.00329736,0.11975237,0.15880004,0.0082029,0.00329736,0.12042386,0.16484277,0.0094,0.0039
+[H]C#Cc1nc([H])nc([H])n1,0.15835538,0.17613184,0.0,0.0,0.15077042,0.15833651,0.0,0.0055845,0.15077042,0.15833651,0.0,0.0055845,0.16197633,0.17196112,0.0,0.0057
+[H]N1C2([H])C3([H])N([H])C3([H])C([H])(C([H])([H])[H])C12[H],0.23125637,0.24248925,0.00441546,0.00324639,0.23775244,0.25177509,0.00165219,0.00528909,0.23775244,0.25177509,0.00165219,0.00528909,0.23485024,0.24455206,0.0032,0.0019
+[H]N(C([H])([H])[H])C([H])(C#N)C(=O)C([H])([H])[H],0.17206735,0.21552176,0.0008141,0.00189477,0.16530956,0.17510359,0.00123467,0.00074254,0.16530956,0.17510359,0.00123467,0.00074254,0.16766145,0.20057047,0.0007,0.0013
+[H]OC([H])([H])C([H])(N1C([H])([H])C1([H])[H])C([H])([H])C([H])([H])[H],0.26623698,0.26702191,0.01106397,0.07020352,0.27328633,0.27774538,0.01306116,0.0457334,0.27328633,0.27774538,0.01306116,0.0457334,0.26666413,0.27667097,0.011,0.0499
+[H]C([H])([H])C(=O)C(=O)C(=O)C([H])([H])[H],0.10182609,0.14512868,0.0003571,0.00089786,0.09003045,0.13646447,9.951e-05,0.00095445,0.09003045,0.13646447,9.951e-05,0.00095445,0.09860946,0.14198837,0.0001,0.0005
+[H]C([H])([H])OC12C([H])([H])C([H])(C([H])([H])[H])C1([H])C2([H])[H],0.27137857,0.28099302,0.00186656,0.01378802,0.2846414,0.29163187,0.00247062,0.01067286,0.2846414,0.29163187,0.00247062,0.01067286,0.27796822,0.28521151,0.0033,0.0116
+[H]OC([H])([H])C1=C([H])C([H])(C([H])([H])[H])OC1([H])[H],0.23618028,0.26045114,0.1099276,0.01560049,0.22447803,0.25947626,0.11590939,0.01235307,0.22447803,0.25947626,0.11590939,0.01235307,0.23767626,0.25497417,0.2089,0.0061
+[H]c1nonc([H])c1=NC([H])([H])[H],0.17686122,0.19223114,0.06940393,0.32986584,0.13639247,0.16874942,0.00177521,0.00167336,0.13639247,0.16874942,0.00177521,0.00167336,0.14698995,0.18172541,0.0017,0.0531
+[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H],0.33108402,0.3458177,0.00536885,0.03429678,0.33731094,0.34454907,0.0064842,0.01390657,0.33731094,0.34454907,0.0064842,0.01390657,0.3267897,0.33461363,0.0043,0.0113
+[H]N=C([H])N1C(=O)C2([H])C([H])([H])C12[H],0.19323096,0.2094856,0.01256057,0.13130674,0.18410551,0.20650753,0.00317113,0.0632611,0.18410551,0.20650753,0.00317113,0.0632611,0.18809407,0.21003709,0.0049,0.074
+[H]OC([H])([H])C([H])([H])C(=O)C1([H])OC1([H])[H],0.16522791,0.26945286,0.00022515,0.0007473,0.15955415,0.22010847,0.00015608,0.00011614,0.15955415,0.22010847,0.00015608,0.00011614,0.16192488,0.25084722,0.0001,0.0142
+[H]OC12C([H])([H])OC1([H])C2([H])OC([H])([H])[H],0.23320639,0.25029191,0.00133947,0.01757655,0.24557379,0.26530604,0.00208359,0.02231009,0.24557379,0.26530604,0.00208359,0.02231009,0.23993267,0.25681531,0.0014,0.0144
+[H]C#CC1([H])OC1([H])C([H])([H])C([H])=O,0.16022622,0.25351655,0.00075716,0.01477315,0.15433821,0.22795119,0.00097619,0.00930362,0.15433821,0.22795119,0.00097619,0.00930362,0.15499395,0.22732398,0.0006,0.0074
+[H]C([H])([H])C([H])([H])N1C2([H])C3([H])OC2([H])C13[H],0.2301262,0.23669035,0.00710781,0.00027501,0.24224562,0.25492303,0.00884998,0.00185546,0.24224562,0.25492303,0.00884998,0.00185546,0.24076321,0.25105302,0.0061,0.0001
+[H]N=c1nc([H])c([H])no1,0.13160592,0.14708836,0.00330141,0.02356395,0.12303372,0.14009835,0.00259144,0.02479924,0.12303372,0.14009835,0.00259144,0.02479924,0.13214322,0.14888254,0.0031,0.034
+[H]C(=O)c1noc([H])n1,0.14166543,0.21157599,0.00025915,0.00320762,0.13080614,0.19420557,0.00013552,0.00208908,0.13080614,0.19420557,0.00013552,0.00208908,0.13495087,0.20516046,0.0002,0.0028
+[H]Oc1c([H])c(C([H])([H])O[H])n([H])c1[H],0.20618175,0.21788621,0.11652101,0.00037504,0.20855416,0.22589295,0.13964321,0.0044765,0.20855416,0.22589295,0.13964321,0.0044765,0.20484074,0.21379288,0.1395,0.0025
+[H]C(=NC([H])([H])[H])OC([H])([H])C#N,0.22290605,0.26587516,0.00067508,0.1477865,0.21275133,0.24196006,0.00089835,0.0060249,0.21275133,0.24196006,0.00089835,0.0060249,0.21355033,0.25833306,0.0004,0.1548
+[H]N=C1OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C1([H])[H],0.2493261,0.27027038,0.0079801,0.14814117,0.24100498,0.27678859,0.00795677,0.1012769,0.24100498,0.27678859,0.00795677,0.1012769,0.24270357,0.27449541,0.0062,0.164
+[H]C1=NC2([H])C(=O)C([H])(N1[H])C2([H])[H],0.15101344,0.19607568,0.00213732,0.01874903,0.14133493,0.18953043,0.00189872,0.00830031,0.14133493,0.18953043,0.00189872,0.00830031,0.14653426,0.20073217,0.0015,0.0179
+[H]C#CC1(O[H])C([H])([H])C2([H])OC21[H],0.24741736,0.26712698,0.00674694,0.00768759,0.22978035,0.25002346,0.00329243,0.00800176,0.22978035,0.25002346,0.00329243,0.00800176,0.22837133,0.24548549,0.0015,0.0052
+[H]C1=C2C([H])([H])OC2([H])C(=O)C1([H])[H],0.15760226,0.20183904,0.00019457,0.02076381,0.15244123,0.19826901,0.00025094,0.00167048,0.15244123,0.19826901,0.00025094,0.00167048,0.15472568,0.21287782,0.0001,0.0061
+[H]OC([H])([H])C([H])([H])C([H])(C#N)C([H])([H])[H],0.26949713,0.31592236,0.00053687,0.00476188,0.28068089,0.28713186,0.00153624,3.066e-05,0.28068089,0.28713186,0.00153624,3.066e-05,0.26639953,0.28256556,0.0002,0.0
+[H]C([H])([H])C1([H])C([H])([H])C2(C([H])([H])C([H])([H])C2([H])[H])C1([H])[H],0.29186742,0.30162263,0.00225763,0.01806452,0.30464566,0.31831765,0.00068595,0.02462493,0.30464566,0.31831765,0.00068595,0.02462493,0.29632451,0.30601531,0.0016,0.015
+[H]Oc1c(C([H])([H])O[H])c([H])n([H])c1[H],0.21081093,0.22023618,0.00260362,0.06195251,0.21904326,0.22568329,0.00483217,0.06772658,0.21904326,0.22568329,0.00483217,0.06772658,0.20483339,0.21814032,0.0017,0.0001
+[H]C1=C(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H],0.26243353,0.26926583,0.02421947,0.3582393,0.25570992,0.26650461,0.35901559,0.02106872,0.25570992,0.26650461,0.35901559,0.02106872,0.25078475,0.25532696,0.312,0.0412
+[H]C(=O)C1([H])C([H])([H])C2([H])N([H])C2([H])C1([H])[H],0.16122497,0.25178424,1.97e-06,0.00920589,0.15529109,0.21788657,4.8e-07,3.803e-05,0.15529109,0.21788657,4.8e-07,3.803e-05,0.15613686,0.24736706,0.0,0.0006
+[H]c1c([H])c(C([H])([H])[H])n([H])c1N([H])C([H])([H])[H],0.20996142,0.22679603,0.03200729,0.07682106,0.21272808,0.22659124,0.14170999,0.14157297,0.21272808,0.22659124,0.14170999,0.14157297,0.20514208,0.21943757,0.0561,0.1536
+[H]N1C2([H])C3([H])N([H])C2(C#N)C13[H],0.22103041,0.23804291,0.0088038,0.00442407,0.21205401,0.22365897,0.00232516,0.00144404,0.21205401,0.22365897,0.00232516,0.00144404,0.22406799,0.23804376,0.0063,0.0025
+[H]C([H])([H])C12N3C([H])(C([H])([H])C3([H])C1([H])[H])C2([H])[H],0.23959985,0.24761817,0.03978935,0.01101278,0.25597098,0.25856315,0.02592554,0.00760256,0.25597098,0.25856315,0.02592554,0.00760256,0.2535042,0.2628422,0.0308,0.0068
+[H]N1C2([H])C(=O)N(C([H])([H])[H])C([H])([H])C12[H],0.20613787,0.23849363,0.00175928,0.18575512,0.20018791,0.24485503,0.00162752,0.13423432,0.20018791,0.24485503,0.00162752,0.13423432,0.20385953,0.24619476,0.0014,0.1545
+[H]C([H])([H])C1(C#N)N2C([H])([H])C2([H])C1([H])[H],0.25314798,0.27119278,0.00696129,0.00307944,0.24175279,0.25796375,0.00577948,0.00242947,0.24175279,0.25796375,0.00577948,0.00242947,0.25239069,0.26907856,0.0069,0.002
+[H]Oc1nnn(C([H])([H])C([H])([H])[H])c1[H],0.21368245,0.22978764,0.08324484,0.00731934,0.2166817,0.21829346,0.0329185,0.07037354,0.2166817,0.21829346,0.0329185,0.07037354,0.21572221,0.22214967,0.1059,0.008
+[H]C#CC([H])([H])C(=O)C(=O)N([H])[H],0.13160976,0.20174216,9.23e-06,0.00011101,0.12412072,0.18349404,2.232e-05,0.01400714,0.12412072,0.18349404,2.232e-05,0.01400714,0.1294348,0.19865215,0.0,0.0001
+[H]N=C1OC([H])([H])C1([H])C([H])(O[H])C([H])([H])[H],0.25297869,0.2730451,0.01193929,0.13172018,0.245001,0.26804239,0.01152845,0.00432109,0.245001,0.26804239,0.01152845,0.00432109,0.24588239,0.27699069,0.009,0.1246
+[H]c1onc(C([H])([H])C([H])([H])C([H])([H])[H])c1[H],0.24294882,0.25029663,0.08352143,0.00523854,0.24075842,0.24844489,0.00523297,0.11199428,0.24075842,0.24844489,0.00523297,0.11199428,0.24149819,0.2467607,0.1214,0.0044
+[H]c1nc(F)n([H])c(=O)c1[H],0.18631736,0.18883338,7.06e-06,0.13121992,0.18260441,0.18995351,0.00011572,0.11284796,0.18260441,0.18995351,0.00011572,0.11284796,0.19006751,0.19446641,0.1275,0.0
+[H]C1=C(C([H])([H])[H])C2(C([H])([H])[H])OC1([H])C2([H])[H],0.2004441,0.23869957,0.00762266,0.1010798,0.20127927,0.22938362,0.00953132,0.10108411,0.20127927,0.22938362,0.00953132,0.10108411,0.21318284,0.22926434,0.0332,0.0926
+[H]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]OC12C([H])([H])C1([H])OC2([H])C([H])([H])C([H])([H])[H],0.24485592,0.26090978,0.01171014,0.02577757,0.26034868,0.27087853,0.00755792,0.02359339,0.26034868,0.27087853,0.00755792,0.02359339,0.25258914,0.26617169,0.0075,0.021
+[H]C1([H])C2([H])C(=O)C1([H])C1([H])OC12[H],0.17834402,0.26531275,0.00038026,0.01522225,0.17235462,0.23615744,0.00049405,0.00358267,0.17235462,0.23615744,0.00049405,0.00358267,0.17347152,0.25559891,0.0004,0.0039
+[H]C(=O)C1(C([H])([H])[H])N(C([H])([H])[H])C1([H])C([H])([H])[H],0.16293934,0.20957498,0.00090664,0.02809719,0.15618142,0.18811341,0.00199216,0.0188095,0.15618142,0.18811341,0.00199216,0.0188095,0.15829037,0.20355819,0.0009,0.0278
+[H]C#CC([H])([H])N(C(=O)N([H])[H])C([H])([H])[H],0.2463774,0.25194608,0.02592496,0.00125698,0.24102089,0.24753823,0.0119764,0.00422794,0.24102089,0.24753823,0.0119764,0.00422794,0.23635329,0.24847321,0.0017,0.0071
+[H]OC([H])([H])C(=O)C([H])(C#N)C([H])([H])[H],0.17820674,0.23836688,1.475e-05,0.03631921,0.17475764,0.20411692,0.00010987,0.02651943,0.17475764,0.20411692,0.00010987,0.02651943,0.17513993,0.23102831,0.0,0.0313
+[H]C(=O)N([H])C([H])([H])C(=O)C([H])([H])[H],0.17674952,0.21584629,5.928e-05,0.00142504,0.17204616,0.20249831,4.845e-05,0.00790497,0.17204616,0.20249831,4.845e-05,0.00790497,0.17292028,0.21005179,0.0,0.0015
+[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]C([H])([H])C1([H])C([H])([H])C12C([H])([H])OC([H])([H])C2([H])[H],0.26977354,0.29248024,0.02142379,0.02665183,0.28599967,0.29638236,0.02427917,0.00688153,0.28599967,0.29638236,0.02427917,0.00688153,0.27855254,0.29207629,0.0204,0.021
+[H]C([H])([H])C1([H])C([H])([H])C1([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],0.28626209,0.29629281,0.00476975,0.00419611,0.28992481,0.29981471,0.00581876,0.00366272,0.28992481,0.29981471,0.00581876,0.00366272,0.28344387,0.29379983,0.0042,0.002
+[H]N([H])C1([H])C([H])([H])C1(C#N)N([H])C([H])([H])[H],0.23608792,0.25699703,0.03163775,0.00484008,0.22201995,0.23583173,0.01206291,0.04108161,0.22201995,0.23583173,0.01206291,0.04108161,0.23217489,0.25020043,0.0196,0.0613
+[H]C([H])([H])C1([H])C([H])([H])C12C([H])([H])C1([H])C([H])([H])C12[H],0.27498658,0.28056586,0.00798951,0.00362601,0.28502618,0.2899148,0.00479623,0.01226162,0.28502618,0.2899148,0.00479623,0.01226162,0.27734716,0.28102209,0.0066,0.0068
+[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]C([H])([H])C#CC([H])([H])OC([H])([H])C([H])([H])[H],0.25525523,0.26876153,0.00812751,0.02272903,0.2309871,0.25138277,0.00275404,0.01469282,0.2309871,0.25138277,0.00275404,0.01469282,0.22912469,0.24767575,0.0013,0.011
+[H]C([H])([H])OC1([H])OC2([H])C([H])([H])C1([H])C2([H])[H],0.28074426,0.29192805,0.01641773,0.00197718,0.29540939,0.30911447,0.01041993,0.00457616,0.29540939,0.30911447,0.01041993,0.00457616,0.29453114,0.30466293,0.0096,0.0058
+[H]c1oc([H])c(C(=O)N([H])[H])c1[H],0.18991289,0.21847621,0.00117891,0.03700887,0.18183376,0.20828673,0.00067604,0.04199434,0.18183376,0.20828673,0.00067604,0.04199434,0.18982129,0.20979822,0.0008,0.0616
+[H]c1nn(C([H])([H])C([H])([H])[H])c(C([H])([H])[H])c1[H],0.23399997,0.25713615,0.1026793,0.09791917,0.2415152,0.25091621,0.12058759,0.03313929,0.2415152,0.25091621,0.12058759,0.03313929,0.23802538,0.24685624,0.1318,0.1122
+[H]N1C([H])([H])C1([H])C1([H])C(=O)OC1([H])[H],0.22206477,0.25663506,0.00095609,0.01097393,0.21341204,0.24048697,0.00234749,0.00497637,0.21341204,0.24048697,0.00234749,0.00497637,0.21545394,0.25437516,0.001,0.0085
+[H]C(=O)C([H])([H])C([H])([H])OC(=O)C([H])([H])[H],0.16124137,0.22389725,0.00012077,0.00121764,0.15577204,0.21712138,6.489e-05,0.00171124,0.15577204,0.21712138,6.489e-05,0.00171124,0.15592739,0.21795657,0.0001,0.0012
+[H]C(=O)OC([H])([H])C1([H])OC1([H])C([H])([H])[H],0.21712594,0.28563468,0.00147206,0.16838853,0.21085287,0.26967808,0.00164811,0.01800104,0.21085287,0.26967808,0.00164811,0.01800104,0.20952995,0.28639484,0.0014,0.1142
+[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]C1([H])OC23C([H])([H])C([H])([H])C2([H])C1([H])C3([H])[H],0.23982581,0.2427658,0.0055255,0.00438736,0.2563976,0.27173615,0.00056764,0.01055584,0.2563976,0.27173615,0.00056764,0.01055584,0.25280963,0.25602888,0.0001,0.0096
+[H]C([H])([H])OC([H])([H])C(OC([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],0.27162637,0.27467177,0.02402057,0.00856947,0.28347888,0.28714436,0.01182712,0.02797045,0.28347888,0.28714436,0.01182712,0.02797045,0.27760073,0.28316458,0.0335,0.0004
+[H]OC([H])(C#N)C(O[H])(C([H])([H])[H])C([H])([H])[H],0.26898892,0.27056148,0.00459113,0.01255421,0.2526872,0.2668001,0.00286074,0.01379894,0.2526872,0.2668001,0.00286074,0.01379894,0.26214029,0.26983927,0.0033,0.0043
+[H]N=C1N([H])C(=O)C2([H])C([H])([H])C12[H],0.19982696,0.2337526,0.00475192,0.03570478,0.19110507,0.22184149,0.0043066,0.008803,0.19110507,0.22184149,0.0043066,0.008803,0.19758275,0.22856978,0.0037,0.0097
+[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(O[H])(C([H])([H])[H])C1([H])OC1([H])[H],0.26099473,0.2726631,0.00563133,0.02148491,0.24055926,0.25590048,0.00048292,0.00311811,0.24055926,0.25590048,0.00048292,0.00311811,0.23647088,0.24929272,0.0004,0.0027
+[H]OC(C([H])=O)(C([H])([H])[H])C1([H])N([H])C1([H])[H],0.15615344,0.22657185,0.00015211,0.0039123,0.15074605,0.18208593,0.0002978,0.00069615,0.15074605,0.18208593,0.0002978,0.00069615,0.15137047,0.21416404,0.0001,0.0021
+[H]C1=C(C([H])([H])[H])C(=O)C([H])([H])C([H])([H])C1([H])[H],0.1420482,0.22373962,0.00021505,0.28013819,0.13666595,0.20894765,0.00011747,0.21605081,0.13666595,0.20894765,0.00011747,0.21605081,0.14332972,0.21038621,0.0002,0.254
+[H]C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])OC1([H])C([H])([H])[H],0.26633052,0.26810214,0.02501954,0.00472465,0.27352105,0.28578359,0.01499514,0.0119598,0.27352105,0.28578359,0.01499514,0.0119598,0.27542884,0.27914053,0.0051,0.0251
+[H]C([H])([H])N1C([H])(C#N)C1([H])C#N,0.24243739,0.24593957,0.10757972,0.00693395,0.22169507,0.22726307,0.08190268,0.0033192,0.22169507,0.22726307,0.08190268,0.0033192,0.23382493,0.23651866,0.0943,0.0039
+[H]C#CC#CC1(O[H])C([H])([H])C1([H])[H],0.18887723,0.20507506,0.0006225,0.01892947,0.16096047,0.17766128,0.00046047,0.01280062,0.16096047,0.17766128,0.00046047,0.01280062,0.16106862,0.17638206,0.0003,0.0086
+[H]N=c1nc([H])oc([H])c1N([H])[H],0.17803556,0.19211425,0.11703333,0.14965595,0.16824894,0.18929834,0.07927314,0.08995188,0.16824894,0.18929834,0.07927314,0.08995188,0.17911621,0.18849464,0.0965,0.13
+[H]C([H])([H])OC12C([H])([H])OC1([H])C([H])([H])C2([H])[H],0.24626723,0.2635551,0.00296684,0.0008265,0.2569365,0.2756373,0.00076058,0.00360379,0.2569365,0.2756373,0.00076058,0.00360379,0.25528286,0.27283067,0.0014,0.0009
+[H]OC([H])([H])C([H])(C#N)C1([H])N([H])C1([H])[H],0.27363462,0.28224279,0.00756604,0.00124045,0.24656081,0.2529182,0.00124991,0.01036309,0.24656081,0.2529182,0.00124991,0.01036309,0.26767841,0.27515322,0.0041,0.0032
+[H]C1([H])C([H])([H])C2([H])OC2([H])C2([H])OC12[H],0.27557365,0.27935141,0.00342571,0.01749326,0.27907658,0.28536592,0.00035949,0.00909691,0.27907658,0.28536592,0.00035949,0.00909691,0.28236712,0.28664841,0.0019,0.0206
+[H]OC([H])([H])C([H])([H])C1([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],0.26581534,0.2882954,0.0007277,0.03553048,0.2786005,0.2958619,0.00076983,0.0297027,0.2786005,0.2958619,0.00076983,0.0297027,0.26267683,0.28697548,0.0002,0.0315
+[H]c1nn([H])c([H])c(C([H])([H])[H])c1=O,0.17842282,0.19513606,0.11731809,0.20389659,0.14111752,0.16818494,8.233e-05,4.236e-05,0.14111752,0.16818494,8.233e-05,4.236e-05,0.15061711,0.1823428,0.0002,0.0957
+[H]C1([H])C([H])([H])C1([H])C1([H])C([H])([H])C1([H])C#N,0.27992321,0.2945006,0.00240992,0.00118025,0.25918906,0.27500373,0.00106817,0.03374397,0.25918906,0.27500373,0.00106817,0.03374397,0.25801334,0.27528552,0.0009,0.035
+[H]C#CC1=C([H])C([H])([H])OC([H])([H])C1([H])[H],0.22462594,0.22979157,0.15031151,0.19912914,0.20440446,0.20519492,0.00129463,0.17666823,0.20440446,0.20519492,0.00129463,0.17666823,0.20604612,0.20879129,0.2764,0.0358
+[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]OC1([H])C([H])([H])C1([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H],0.26671032,0.29290616,0.00663108,0.01445639,0.27965843,0.29771564,0.00112806,0.01483363,0.27965843,0.29771564,0.00112806,0.01483363,0.26405125,0.28881662,0.0035,0.0136
+[H]C([H])([H])C1=NC2([H])C([H])(O1)C2([H])C([H])([H])[H],0.23387468,0.24780252,0.02042469,0.07443916,0.22792326,0.24044478,0.00839829,0.09423524,0.22792326,0.24044478,0.00839829,0.09423524,0.23346846,0.24307106,0.0086,0.1008
+[H]C1([H])OC(=O)OC1([H])[H],0.27202666,0.30604542,0.00024261,0.01108708,0.26163053,0.31903953,9.718e-05,0.01845285,0.26163053,0.31903953,9.718e-05,0.01845285,0.2612142,0.30688259,0.0001,0.0001
+[H]c1nc([H])oc(=O)n1,0.15578275,0.18860715,0.00336886,0.08592381,0.14823291,0.17584869,0.00279814,6e-08,0.14823291,0.17584869,0.00279814,6e-08,0.15603029,0.18940602,0.0028,0.0001
+[H]OC1([H])C([H])([H])N2C([H])([H])C1(O[H])C2([H])[H],0.23688567,0.2564936,0.01265293,0.00509574,0.24942782,0.26986382,0.00427545,0.00073773,0.24942782,0.26986382,0.00427545,0.00073773,0.24729356,0.26453634,0.009,0.004
+[H]C#CC1([H])C2([H])OC([H])([H])C([H])([H])C12[H],0.23857174,0.25747195,0.00230694,0.07809889,0.22281799,0.23901969,0.00076324,0.03990886,0.22281799,0.23901969,0.00076324,0.03990886,0.22151391,0.23711767,0.0005,0.0255
+[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]C1=C([H])C23N4C1([H])C2([H])C4([H])C3([H])[H],0.17771921,0.22626031,0.00524152,0.03752912,0.17249992,0.22205482,0.00401983,0.03797012,0.17249992,0.22205482,0.00401983,0.03797012,0.18289037,0.22422601,0.0104,0.0434
+[H]C([H])([H])OC(=O)C([H])([H])C([H])([H])C#N,0.22644047,0.31662247,0.00066349,7e-08,0.22057753,0.28683765,0.00095575,6.814e-05,0.22057753,0.28683765,0.00095575,6.814e-05,0.22085977,0.28216867,0.0006,0.0
+[H]C1=C([H])C2(C([H])([H])OC2([H])[H])C([H])([H])C1([H])[H],0.25169052,0.25832283,0.00023228,0.00739707,0.2323267,0.25431161,0.00044488,0.28962618,0.2323267,0.25431161,0.00044488,0.28962618,0.25164468,0.25958253,0.3055,0.0007
+[H]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]C(=NC([H])([H])C([H])([H])[H])OC(=O)N([H])[H],0.2186018,0.26217567,0.00176211,0.00128141,0.20775981,0.2539537,0.00163784,0.00102645,0.20775981,0.2539537,0.00163784,0.00102645,0.20985702,0.25629347,0.0012,0.001
+[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([H])([H])OC1([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H],0.26662334,0.28831426,0.02083746,0.03855095,0.27897896,0.28954439,0.02055189,0.02745356,0.27897896,0.28954439,0.02055189,0.02745356,0.27403972,0.29356464,0.019,0.0285
+[H]C([H])([H])OC1([H])C([H])(C#N)C1([H])C([H])([H])[H],0.26048559,0.28151291,0.01521819,0.11144138,0.24549176,0.26366345,0.00431021,0.09573624,0.24549176,0.26366345,0.00431021,0.09573624,0.24832989,0.26730724,0.0043,0.0881
+[H]OC([H])([H])C([H])([H])N1C([H])(C([H])([H])[H])C1([H])C([H])([H])[H],0.24471614,0.26084538,0.03793932,0.01213393,0.25559417,0.27519992,0.02919702,0.0188275,0.25559417,0.27519992,0.02919702,0.0188275,0.25350787,0.26781071,0.0366,0.0089
+[H]C(=O)C1=C([H])C([H])([H])C2([H])N([H])C12[H],0.1437589,0.19151752,0.00023532,0.00979207,0.13436958,0.16262932,0.00020225,0.00396298,0.13436958,0.16262932,0.00020225,0.00396298,0.14217579,0.18742156,0.0003,0.0169
+[H]OC([H])([H])C1([H])C2([H])C3([H])N([H])C3([H])C12[H],0.2244865,0.23380635,0.00381424,7.448e-05,0.23375618,0.23995444,0.0028411,0.00016721,0.23375618,0.23995444,0.0028411,0.00016721,0.2272027,0.23608134,0.0035,0.0
+[H]C#CC([H])(C([H])([H])[H])C([H])([H])C([H])([H])OC([H])([H])[H],0.2715385,0.28318358,0.00010911,0.00252482,0.25050777,0.26113189,2.778e-05,0.00324244,0.25050777,0.26113189,2.778e-05,0.00324244,0.24354513,0.25267366,0.0,0.0025
+[H]N=C1OC2(C1([H])[H])C([H])([H])C2([H])O[H],0.25562162,0.26677196,0.00987464,0.15519004,0.24676277,0.26602641,0.01014255,0.07625851,0.24676277,0.26602641,0.01014255,0.07625851,0.24722006,0.26901241,0.0077,0.0007
+[H]C1=C([H])C2(OC([H])([H])[H])C([H])([H])C1([H])C2([H])[H],0.23058785,0.23827503,0.020402,0.0577318,0.22023577,0.22870396,0.01604444,0.05034002,0.22023577,0.22870396,0.01604444,0.05034002,0.22208352,0.23792616,0.0724,0.0098
+[H]C#CC1(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H],0.26372179,0.27481423,0.00012338,0.01626885,0.24409575,0.25468391,3.807e-05,0.00970012,0.24409575,0.25468391,3.807e-05,0.00970012,0.23796658,0.24699589,0.0001,0.0082
+[H]OC12C([H])([H])C3([H])OC1(C([H])([H])[H])C32[H],0.22729981,0.24559611,0.00275044,0.00060111,0.24256809,0.25974864,0.00255744,0.00158649,0.24256809,0.25974864,0.00255744,0.00158649,0.23375511,0.25597375,0.0033,0.0021
+[H]C#CC([H])([H])C([H])([H])C1(O[H])C([H])([H])C1([H])[H],0.24586041,0.27126302,0.01430983,8.218e-05,0.24979522,0.25562885,0.00031398,0.01357237,0.24979522,0.25562885,0.00031398,0.01357237,0.24281014,0.24572804,0.0002,0.011
+[H]C1=C([H])C2([H])N3C1([H])C(=O)C32[H],0.15617895,0.19257323,0.00374467,0.00658354,0.14796034,0.18673094,0.00404488,0.00716533,0.14796034,0.18673094,0.00404488,0.00716533,0.15426264,0.19159996,0.0042,0.0109
+[H]ON=C(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H],0.23449786,0.25651102,0.00211245,0.21583117,0.2260877,0.25680795,0.00206856,0.20323947,0.2260877,0.25680795,0.00206856,0.20323947,0.23037785,0.25542619,0.0016,0.0444
+[H]C1=C([H])C2(OC1([H])[H])C([H])([H])OC2([H])[H],0.22947291,0.25465399,0.11514242,2.573e-05,0.2181692,0.22462984,0.11623114,0.00033572,0.2181692,0.22462984,0.11623114,0.00033572,0.23149135,0.25916727,0.1715,0.0
+[H]C1([H])OC2([H])OC1([H])C([H])([H])C([H])([H])C2([H])[H],0.27311235,0.28364615,0.00581271,0.01028065,0.2826622,0.29557152,0.01130842,0.00512385,0.2826622,0.29557152,0.01130842,0.00512385,0.28245164,0.29373368,0.0093,0.0075
+[H]OC([H])([H])C1([H])C([H])([H])C2([H])C([H])(C([H])([H])[H])C12[H],0.26283015,0.27821213,0.00047336,0.01126043,0.27561438,0.28465827,0.00203526,0.0060326,0.27561438,0.28465827,0.00203526,0.0060326,0.26049759,0.27717811,0.0001,0.0064
+[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]c1nc(=O)c(N([H])[H])no1,0.1541652,0.18637038,0.00016852,0.12360948,0.14696082,0.17747599,1.968e-05,0.05501384,0.14696082,0.17747599,1.968e-05,0.05501384,0.1540201,0.18829619,0.0001,0.0942
+[H]N1C([H])([H])C(=O)C([H])(OC([H])([H])[H])C1([H])[H],0.14146744,0.21827001,0.000659,0.00323402,0.13451453,0.19423854,0.00080343,0.00545491,0.13451453,0.19423854,0.00080343,0.00545491,0.13987896,0.21582144,0.0004,0.0049
+[H]OC([H])(C#N)C([H])([H])C([H])([H])C([H])([H])[H],0.27834225,0.30537156,0.01386753,0.00199318,0.26924418,0.27954349,0.00383051,0.00571537,0.26924418,0.27954349,0.00383051,0.00571537,0.26956733,0.27767423,0.0019,0.0096
+[H]OC1([H])C2([H])N3C([H])([H])C2(O[H])C31[H],0.25547703,0.26649544,0.07556784,0.00521103,0.27885297,0.28288152,0.04042089,0.00153087,0.27885297,0.28288152,0.04042089,0.00153087,0.26473847,0.26908224,0.0402,0.0131
+[H]N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],0.21578294,0.25707935,0.00032448,0.0289022,0.21336576,0.2746169,0.00071618,0.01662513,0.21336576,0.2746169,0.00071618,0.01662513,0.21255075,0.2685163,0.0003,0.0113
+[H]C([H])([H])N(C(=O)C([H])([H])C([H])([H])[H])C([H])([H])[H],0.21629832,0.24553837,0.00044071,0.02229094,0.2132282,0.25941597,0.00070789,0.25569517,0.2132282,0.25941597,0.00070789,0.25569517,0.21367528,0.25015633,0.0004,0.0287
+[H]C1=C([H])C2([H])C([H])([H])C([H])([H])C2(C([H])([H])[H])C1([H])[H],0.26423804,0.27544565,0.19941244,0.0054636,0.25361671,0.26794329,0.1905577,0.0013373,0.25361671,0.26794329,0.1905577,0.0013373,0.25153076,0.2698503,0.2094,0.0038
+[H]C(=O)C([H])([H])n1nc([H])c([H])n1,0.16212977,0.23034199,8.506e-05,0.15678947,0.15662706,0.22184902,3.597e-05,0.00100374,0.15662706,0.22184902,3.597e-05,0.00100374,0.15666605,0.23344274,0.0001,0.1872
+[H]C1=C([H])C([H])(C([H])([H])[H])OC1=NC([H])([H])[H],0.19440621,0.20842115,0.00117691,0.28199323,0.17784662,0.19847989,0.00145287,0.28482687,0.17784662,0.19847989,0.00145287,0.28482687,0.19386372,0.20778069,0.001,0.37
+[H]Oc1noc(=NC([H])([H])[H])o1,0.23060721,0.25378175,1.827e-05,0.00309173,0.22824387,0.24494443,3.648e-05,0.03335471,0.22824387,0.24494443,3.648e-05,0.03335471,0.22653387,0.25274349,0.0,0.003
+[H]OC1([H])C([H])([H])N2C([H])(C([H])([H])[H])C21C([H])([H])[H],0.23641531,0.26366316,0.02721506,0.00546877,0.24574584,0.27684128,0.02203649,0.00225929,0.24574584,0.27684128,0.02203649,0.00225929,0.24371418,0.26766004,0.0206,0.0059
+[H]C([H])([H])C1([H])C([H])([H])C([H])([H])C2(C([H])([H])C2([H])[H])C1([H])[H],0.29360459,0.30472746,0.02713352,0.01289534,0.30009271,0.31306339,0.01686243,0.02724253,0.30009271,0.31306339,0.01686243,0.02724253,0.29238866,0.3025866,0.0226,0.0106
+[H]C#CC([H])([H])N=C(C([H])=O)N([H])[H],0.14851103,0.18495811,0.00024022,0.00025111,0.13848682,0.16529184,0.00011268,0.00083212,0.13848682,0.16529184,0.00011268,0.00083212,0.14355389,0.17755069,0.0002,0.0003
+[H]C#CC1(O[H])C2([H])N([H])C1([H])C2([H])[H],0.25263477,0.25730203,0.01906864,0.00930597,0.23250999,0.23488956,0.00817511,0.00339532,0.23250999,0.23488956,0.00817511,0.00339532,0.23068654,0.2436076,0.0012,0.0032
+[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]C1=C([H])C2([H])N([H])C2([H])C([H])([H])C1([H])[H],0.23191599,0.25545646,0.01201928,0.05143243,0.21607067,0.25367276,0.01024088,0.21124511,0.21607067,0.25367276,0.01024088,0.21124511,0.22932682,0.25027393,0.0342,0.184
+[H]OC12C([H])([H])OC1([H])C2([H])C([H])([H])[H],0.23169081,0.2472563,0.00661518,0.01029935,0.24628457,0.26208951,0.00372681,0.01047369,0.24628457,0.26208951,0.00372681,0.01047369,0.23612177,0.25266999,0.0032,0.0066
+[H]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]N1C(=O)C2(C1([H])[H])C([H])([H])C2([H])[H],0.22607239,0.27128,0.00031496,0.0008203,0.22047524,0.27682182,0.0008992,0.05329264,0.22047524,0.27682182,0.0008992,0.05329264,0.22021298,0.26902344,0.0004,0.0006
+[H]C1=C([H])C2([H])C([H])([H])OC1([H])C2([H])[H],0.21424906,0.26013079,0.01670145,0.11226994,0.21098032,0.2530925,0.01109049,0.10908553,0.21098032,0.2530925,0.01109049,0.10908553,0.22465598,0.24507758,0.0107,0.119
+[H]C(=O)Oc1nnn([H])c1[H],0.21538146,0.22425284,0.00128697,0.05049957,0.20727316,0.21290021,0.00144915,0.00907626,0.20727316,0.21290021,0.00144915,0.00907626,0.20701997,0.21846371,0.001,0.0089
+[H]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]ON=C1C([H])([H])C([H])([H])C1([H])C([H])([H])O[H],0.22515758,0.24310621,0.00546493,0.19548599,0.21543436,0.22772727,0.00871514,0.02323785,0.21543436,0.22772727,0.00871514,0.02323785,0.22206515,0.24444181,0.0046,0.1685
+[H]C#CC(=O)C#CC([H])([H])C([H])([H])[H],0.14297473,0.1931163,7.71e-06,0.00012035,0.13242181,0.16272122,2.017e-05,5.347e-05,0.13242181,0.16272122,2.017e-05,5.347e-05,0.13871033,0.16791869,0.0,0.0001
+[H]c1c([H])c(C([H])([H])[H])n(C([H])([H])[H])c1N([H])[H],0.20660345,0.23065696,0.00331379,0.08001628,0.21660671,0.22383888,0.00684097,0.22385136,0.21660671,0.22383888,0.00684097,0.22385136,0.20157005,0.22065765,0.003,0.1934
+[H]N1C([H])(C#N)C1(C([H])([H])[H])C([H])([H])[H],0.25797664,0.27744394,0.01974708,0.07325488,0.24686632,0.25955429,0.01690458,0.04600913,0.24686632,0.25955429,0.01690458,0.04600913,0.25067082,0.2681929,0.0203,0.0586
+[H]OC([H])(C([H])([H])[H])C1([H])C2([H])C([H])([H])C1([H])C2([H])[H],0.26638908,0.32128089,0.0064563,0.01527333,0.27818699,0.3217153,0.00302854,0.00488989,0.27818699,0.3217153,0.00302854,0.00488989,0.26614229,0.31837411,0.004,0.0179
+[H]C([H])([H])C([H])([H])C12C([H])([H])C3([H])C([H])(C1([H])[H])C32[H],0.27083401,0.28727032,0.02240188,0.0019905,0.28147071,0.30148758,0.01237064,0.00217837,0.28147071,0.30148758,0.01237064,0.00217837,0.27722956,0.28922454,0.0165,0.0011
+[H]C1=C([H])C([H])([H])n2c([H])c([H])c([H])c21,0.17248713,0.19843822,0.19994711,0.04388392,0.16606542,0.19628906,0.19035392,0.0442481,0.16606542,0.19628906,0.19035392,0.0442481,0.16677579,0.20488851,0.1893,0.0344
+[H]C#CC([H])([H])N=C(OC([H])([H])[H])N([H])[H],0.25755388,0.26003223,0.04072333,0.00304012,0.2415639,0.24560625,0.00133347,0.04334404,0.2415639,0.24560625,0.00133347,0.04334404,0.23820178,0.24985866,0.0017,0.0054
+[H]OC([H])([H])C1(C([H])([H])[H])OC([H])([H])C1([H])C([H])([H])[H],0.26048772,0.2694245,0.00172435,0.00337521,0.27350614,0.28162192,0.00106809,0.00464208,0.27350614,0.28162192,0.00106809,0.00464208,0.26739177,0.28325645,0.0007,0.0054
+[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]OC1([H])C(=O)C([H])([H])C12C([H])([H])C2([H])[H],0.15857775,0.23852815,0.00040859,0.02690364,0.15286058,0.21812194,0.00043437,0.01537831,0.15286058,0.21812194,0.00043437,0.01537831,0.15461911,0.23487964,0.0003,0.0192
+[H]c1nc(N([H])[H])nc([H])c1N([H])[H],0.14910342,0.16226484,0.05787509,0.0052881,0.15140415,0.16018782,0.05612172,0.00518093,0.15140415,0.16018782,0.05612172,0.00518093,0.15335861,0.16688236,0.0626,0.005
+[H]C#CC1(C([H])=O)OC([H])([H])C1([H])[H],0.15800189,0.224169,0.00133409,0.01272614,0.14876943,0.20345799,0.00197989,0.00964243,0.14876943,0.20345799,0.00197989,0.00964243,0.15280369,0.21559727,0.0013,0.0012
+[H]C1([H])OC2([H])C1([H])C1([H])C([H])([H])C21[H],0.24956904,0.26178462,0.00756617,0.01057735,0.26735707,0.27746351,0.002648,0.00592994,0.26735707,0.27746351,0.002648,0.00592994,0.26078791,0.26541465,0.0045,0.0095
+[H]C([H])([H])OC1([H])C([H])([H])C([H])([H])C1([H])C([H])([H])C([H])([H])[H],0.26541164,0.28914288,0.02257237,0.01193034,0.27649812,0.2960345,0.02199976,0.00176394,0.27649812,0.2960345,0.02199976,0.00176394,0.2724007,0.29465977,0.0216,0.0074
+[H]C(=O)N([H])C([H])([H])C1(C([H])([H])[H])N([H])C1([H])[H],0.21674513,0.26020047,0.00078097,0.01474364,0.21341191,0.26641604,0.00115656,0.09840877,0.21341191,0.26641604,0.00115656,0.09840877,0.21178269,0.2602918,0.001,0.0127
+[H]OC12C([H])([H])C([H])([H])C1([H])C1([H])OC12[H],0.25167531,0.2676136,0.00353516,0.00247156,0.27096795,0.27960591,0.000906,0.0029791,0.27096795,0.27960591,0.000906,0.0029791,0.25815299,0.27204791,0.005,0.0116
+[H]C1([H])N2C3([H])C(=O)C1([H])C2([H])C3([H])[H],0.15721325,0.22077481,0.0005038,0.01243636,0.15240653,0.21222513,0.00013435,0.0069714,0.15240653,0.21222513,0.00013435,0.0069714,0.15641248,0.22781274,0.0,0.0078
+[H]OC([H])([H])C([H])([H])C1([H])N(C([H])([H])C([H])([H])[H])C1([H])[H],0.255482,0.26716242,0.03053644,0.00159328,0.26187047,0.27262355,0.02149248,0.02216485,0.26187047,0.27262355,0.02149248,0.02216485,0.26199697,0.26398878,0.0218,0.0001
+[H]C(=O)C([H])([H])c1oc([H])nc1[H],0.16174125,0.23539589,0.00185017,0.22501413,0.15447055,0.20540336,0.00432887,0.0446656,0.15447055,0.20540336,0.00432887,0.0446656,0.15561869,0.22012478,0.0022,0.1647
+[H]OC([H])(C([H])([H])C([H])([H])[H])C1(C([H])([H])[H])N([H])C1([H])[H],0.25356225,0.27157085,0.00864052,0.01823067,0.25284356,0.28337414,0.00473274,0.01235995,0.25284356,0.28337414,0.00473274,0.01235995,0.25142786,0.27416467,0.0069,0.0129
+[H]OC([H])([H])C([H])(C#CC([H])([H])[H])C([H])([H])[H],0.26786546,0.27094405,0.0007088,5.89e-05,0.24500209,0.25512331,1.89e-06,0.00064737,0.24500209,0.25512331,1.89e-06,0.00064737,0.24255657,0.25142051,0.0,0.0008
+[H]Oc1c([H])c(C([H])([H])[H])c(O[H])n1[H],0.19538579,0.20417762,0.00365806,0.00334531,0.20258676,0.20740618,0.01285557,0.00761793,0.20258676,0.20740618,0.01285557,0.00761793,0.18850566,0.19523447,0.0049,0.0035
+[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]N(c1nc(C([H])([H])[H])n([H])n1)C([H])([H])[H],0.21417107,0.22871069,0.05201475,0.0006616,0.21153564,0.23463084,0.04656858,0.00014625,0.21153564,0.23463084,0.04656858,0.00014625,0.22228932,0.22936724,0.0577,0.0013
+[H]c1nc([H])c(C([H])([H])[H])c(C([H])([H])[H])c1[H],0.19309511,0.24051425,0.02680233,0.02679672,0.1814831,0.19268526,0.00438773,3.18e-06,0.1814831,0.19268526,0.00438773,3.18e-06,0.18985804,0.20127973,0.0042,0.0378
+[H]Oc1oc(=O)oc1[H],0.23667717,0.25028927,0.00039649,0.00724119,0.23830471,0.24469145,0.00017091,0.10109403,0.23830471,0.24469145,0.00017091,0.10109403,0.22909529,0.24874516,0.0001,0.1156
+[H]C#Cc1nc([H])oc1[H],0.23251949,0.24002456,0.13679203,0.16453604,0.21449443,0.21559399,0.15293019,6.001e-05,0.21449443,0.21559399,0.15293019,6.001e-05,0.21117265,0.21744208,0.1579,0.0001
+[H]c1nc([H])c([H])c(C([H])([H])[H])c1[H],0.19582356,0.24364127,0.01826232,0.00010405,0.18166051,0.1895037,0.00436402,2.36e-06,0.18166051,0.1895037,0.00436402,2.36e-06,0.19044603,0.20029485,0.0042,0.0
+[H]OC1(C([H])([H])[H])C([H])([H])OC1([H])C([H])([H])[H],0.26159937,0.26737455,0.00490116,0.00677862,0.2696814,0.27840649,0.00193522,0.00479517,0.2696814,0.27840649,0.00193522,0.00479517,0.26641791,0.27135702,0.0068,0.0012
+[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]OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C#N,0.26791389,0.31649925,0.0004002,0.00044209,0.279713,0.28726406,0.00142252,3.583e-05,0.279713,0.28726406,0.00142252,3.583e-05,0.26462822,0.28219072,0.0001,0.0
+[H]N=C1N2C([H])([H])C2([H])C1([H])O[H],0.20486816,0.24082051,0.0022425,0.01442853,0.19826162,0.23278757,0.00135071,0.00835776,0.19826162,0.23278757,0.00135071,0.00835776,0.20260271,0.24120052,0.0017,0.011
+[H]C#CC1([H])C([H])([H])OC([H])([H])C([H])([H])C1([H])[H],0.26903337,0.27657538,9.967e-05,0.00841541,0.24826305,0.25785592,3.699e-05,0.00529338,0.24826305,0.25785592,3.699e-05,0.00529338,0.24221113,0.25108977,0.0,0.0017
+[H]C([H])([H])N1C(=O)N2C([H])([H])C2([H])C1([H])[H],0.2353555,0.25351941,0.00042259,0.07580216,0.22999382,0.25108934,0.00041284,0.094014,0.22999382,0.25108934,0.00041284,0.094014,0.23129658,0.25540414,0.0003,0.1122
+[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]OC1([H])C([H])([H])C1(C#N)N([H])C([H])([H])[H],0.23494607,0.25985163,0.01103431,0.01798873,0.22197111,0.24141586,0.00466711,0.0383369,0.22197111,0.24141586,0.00466711,0.0383369,0.22923862,0.25417671,0.0077,0.0376
+[H]C1=C([H])C2(C#N)N([H])C2([H])C1([H])[H],0.22535053,0.25459565,0.02362161,0.10069556,0.20805799,0.23663469,0.01541737,0.07782971,0.20805799,0.23663469,0.01541737,0.07782971,0.2193163,0.24097268,0.0218,0.1068
+[H]OC1([H])C2([H])N3C([H])([H])C([H])([H])C1([H])C32[H],0.25369557,0.26795533,0.00110169,0.02603575,0.26641469,0.28034479,0.00622028,0.00688134,0.26641469,0.28034479,0.00622028,0.00688134,0.25591863,0.27672977,0.0014,0.0154
+[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]C(=O)N1C([H])=NC2([H])C([H])([H])C12[H],0.19062842,0.19881802,0.02427002,0.20672347,0.18424376,0.19979891,0.00559512,0.08305294,0.18424376,0.19979891,0.00559512,0.08305294,0.1881933,0.20117316,0.0061,0.1676
+[H]OC1([H])C([H])([H])OC([H])([H])C12C([H])([H])C2([H])[H],0.26639728,0.28526632,0.01753614,0.03027444,0.28108483,0.29537618,0.02878767,0.01281223,0.28108483,0.29537618,0.02878767,0.01281223,0.27059631,0.29089663,0.0152,0.0194
+[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]C#CC12N(C([H])([H])[H])C1([H])C([H])([H])C2([H])[H],0.24642436,0.24951139,0.0051192,0.01975034,0.23049222,0.23416453,0.00393206,0.00857336,0.23049222,0.23416453,0.00393206,0.00857336,0.2262656,0.23518466,0.0053,0.0462
+[H]C1=C(C([H])([H])[H])C([H])([H])C2(OC2([H])[H])C1([H])[H],0.27205557,0.27723528,0.02314478,0.30466102,0.26084531,0.26307401,0.06584391,0.28208187,0.26084531,0.26307401,0.06584391,0.28208187,0.25809419,0.26304432,0.3212,0.0243
+[H]C#CC1([H])OC1([H])C([H])([H])[H],0.25255471,0.26452072,0.0197312,0.03337832,0.23189854,0.24681952,0.01056785,0.0014974,0.23189854,0.24681952,0.01056785,0.0014974,0.22670659,0.240969,0.0081,0.0008
+[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]N([H])C(C(=O)[O-])=[N+]([H])[H],0.16290951,0.19242423,0.0,0.01838894,0.1545816,0.15519469,0.00043032,2.95e-06,0.1545816,0.15519469,0.00043032,2.95e-06,0.1664083,0.17067122,0.0001,0.0
+[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]C([H])([H])C1([H])C([H])([H])OC1([H])C1([H])C([H])([H])C1([H])[H],0.26487592,0.26614159,0.00349695,0.03416851,0.27738462,0.28157568,0.01267853,0.02648767,0.27738462,0.28157568,0.01267853,0.02648767,0.27298869,0.27960357,0.004,0.0338
+[H]C(=O)C1(C([H])([H])[H])OC([H])([H])C([H])([H])O1,0.15782226,0.24835913,7.812e-05,0.00124925,0.14921678,0.22308299,0.00010868,0.00216121,0.14921678,0.22308299,0.00010868,0.00216121,0.15181146,0.24063458,0.0001,0.0006
+[H]C#CC1([H])C([H])([H])C1([H])C([H])([H])C([H])([H])O[H],0.25290576,0.26938982,0.00096124,0.03564504,0.23344205,0.24857651,0.00081862,0.02130324,0.23344205,0.24857651,0.00081862,0.02130324,0.22796342,0.24226625,0.0005,0.0192
+[H]N1C2([H])C(=O)C([H])([H])C12C#N,0.16711387,0.21750321,0.00254876,0.04721916,0.15963412,0.19824302,0.0031403,0.03648872,0.15963412,0.19824302,0.0031403,0.03648872,0.1619506,0.21095215,0.0015,0.0473
+[H]C#CC(=O)C([H])(OC([H])([H])[H])C([H])([H])[H],0.14347686,0.21114536,0.00093823,0.00018399,0.13285426,0.18136213,0.00076826,0.00013885,0.13285426,0.18136213,0.00076826,0.00013885,0.1402685,0.18345631,0.0009,0.0002
+[H]N1C([H])([H])C(=O)C12C([H])([H])C2([H])[H],0.16608475,0.19520805,1.713e-05,0.0277977,0.16052712,0.17880966,1.824e-05,0.01617309,0.16052712,0.17880966,1.824e-05,0.01617309,0.16173746,0.19586655,0.0,0.0227
+[H]OC([H])(C([H])=O)C(O[H])(C([H])([H])[H])C([H])([H])[H],0.16897624,0.24261226,0.00011642,0.04341276,0.16424553,0.21063193,7.783e-05,0.0289239,0.16424553,0.21063193,7.783e-05,0.0289239,0.1646921,0.23302012,0.0001,0.0366
+[H]c1nnn(C([H])(C([H])([H])[H])C([H])([H])[H])c1[H],0.22387746,0.2408333,0.00464077,0.07070121,0.21206325,0.24972833,0.00569019,0.09108601,0.21206325,0.24972833,0.00569019,0.09108601,0.2177324,0.24310046,0.0058,0.1021
+[H]C#CC([H])([H])C1=C([H])C([H])([H])C([H])([H])C1([H])[H],0.26572852,0.26985809,0.1386231,0.00419137,0.2448473,0.24903352,0.01115775,0.23088518,0.2448473,0.24903352,0.01115775,0.23088518,0.24131077,0.24847321,0.0006,0.2039
+[H]N=C(OC([H])([H])C([H])([H])[H])C([H])([H])OC([H])([H])[H],0.25201173,0.27741159,0.002058,0.04041215,0.24344966,0.27782162,0.0011272,0.0204378,0.24344966,0.27782162,0.0011272,0.0204378,0.24461086,0.281724,0.0013,0.0417
+[H]C(=O)N([H])C(=O)C([H])(C([H])([H])[H])C([H])([H])[H],0.17274728,0.20571495,0.00177471,7.973e-05,0.16400707,0.19804342,0.0015784,9.762e-05,0.16400707,0.19804342,0.0015784,9.762e-05,0.16777537,0.19942021,0.0017,0.0001
+[H]c1nc([N+](=O)[O-])c([H])n1[H],0.14896586,0.16983801,2.17e-06,0.00032467,0.14468389,0.16288977,4.4e-07,3.691e-05,0.14468389,0.16288977,4.4e-07,3.691e-05,0.14759264,0.16542341,0.0,0.0002
+[H]C([H])([H])C1([H])C2([H])OC(=O)C([H])([H])C21[H],0.21997319,0.26279872,0.00034908,0.10301409,0.21436048,0.2586056,0.00070535,0.05999085,0.21436048,0.2586056,0.00070535,0.05999085,0.21430002,0.26606512,0.0004,0.0683
+[H]C1=C([H])C2([H])C3([H])C([H])([H])C1([H])C23C([H])([H])[H],0.22553946,0.24054919,0.06647539,0.00856355,0.22161572,0.23524163,0.06643986,0.00833645,0.22161572,0.23524163,0.06643986,0.00833645,0.21772505,0.24329523,0.0716,0.0085
+[H]C1([H])C([H])([H])C2([H])C([H])([H])C([H])([H])C2([H])C1([H])[H],0.30509533,0.30707543,0.01308662,0.00818579,0.30996803,0.31130863,0.00592747,0.00884337,0.30996803,0.31130863,0.00592747,0.00884337,0.30390222,0.30589403,0.0077,0.0088
+[H]C1([H])OC2([H])C1([H])N1C([H])([H])C2([H])C1([H])[H],0.25190823,0.26445361,0.00402864,0.01053038,0.2665344,0.28132109,0.00193874,0.00815737,0.2665344,0.28132109,0.00193874,0.00815737,0.26372051,0.27655705,0.004,0.0033
+[H]OC1(C([H])([H])[H])C([H])([H])C([H])(C([H])([H])C([H])([H])[H])C1([H])[H],0.26115122,0.29854772,0.01820441,0.01753717,0.27400099,0.30144743,0.0103557,0.01142566,0.27400099,0.30144743,0.0103557,0.01142566,0.26298185,0.3022926,0.0127,0.0176
+[H]C([H])([H])C(=O)OC([H])([H])C([H])([H])C([H])([H])[H],0.22386865,0.2943218,0.00123513,0.02258468,0.21732811,0.29890987,0.00170509,0.09843269,0.21732811,0.29890987,0.00170509,0.09843269,0.2180264,0.30086673,0.0012,0.0472
+[H]OC1([H])C([H])=C([H])C([H])([H])C1([H])C([H])([H])[H],0.24537092,0.27126952,0.01870457,0.12789219,0.23193862,0.26143751,0.00996279,0.19151071,0.23193862,0.26143751,0.00996279,0.19151071,0.24608451,0.25727835,0.0362,0.1746
+[H]OC([H])([H])C1(C([H])([H])[H])OC1([H])[H],0.27890499,0.29349965,0.00074904,0.00626235,0.29133821,0.30455253,0.00091717,0.00103603,0.29133821,0.30455253,0.00091717,0.00103603,0.27910378,0.29932693,0.0009,0.0089
+[H]OC1(C([H])([H])[H])C([H])(C#N)C1([H])N([H])[H],0.24668999,0.26082807,0.00043609,0.00398345,0.22876717,0.24524206,0.00024302,0.07825231,0.22876717,0.24524206,0.00024302,0.07825231,0.2370846,0.24855774,0.0002,0.0066
+[H]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]N1C([H])([H])C12C(=O)N(C([H])([H])[H])C2([H])[H],0.21783158,0.25017299,0.00223163,0.10622246,0.20992244,0.25544807,0.00341133,0.06772817,0.20992244,0.25544807,0.00341133,0.06772817,0.212514,0.25370999,0.0019,0.0192
+[H]OC([H])([H])C1([H])C([H])(C#N)C1([H])C([H])([H])[H],0.27998765,0.28347036,0.0003623,0.01270402,0.25807506,0.26906231,0.00014396,0.00317909,0.25807506,0.26906231,0.00014396,0.00317909,0.25670506,0.27484453,0.0003,0.0406
+[H]C([H])([H])C1([H])C(=O)C(=O)OC1([H])[H],0.12362597,0.19111621,1.681e-05,0.00021601,0.11564255,0.18172671,1.739e-05,0.00015373,0.11564255,0.18172671,1.739e-05,0.00015373,0.12031729,0.1867711,0.0,0.0001
+[H]OC1(C([H])=O)C([H])([H])N(C([H])([H])[H])C1([H])[H],0.16813749,0.1870184,9.732e-05,0.00018016,0.15024965,0.16606272,1.533e-05,3.273e-05,0.15024965,0.16606272,1.533e-05,3.273e-05,0.16420701,0.18577886,0.0001,0.0
+[H]C1(C#N)C2([H])OC(=O)C12[H],0.21859091,0.24495949,0.00177327,0.02646637,0.21047707,0.24190696,0.00249947,0.01558416,0.21047707,0.24190696,0.00249947,0.01558416,0.21268305,0.24844014,0.0019,0.0131
+[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)C12OC3([H])C1([H])OC32[H],0.15128404,0.20964807,6.732e-05,0.01715333,0.14370636,0.18590479,2.51e-06,0.01369889,0.14370636,0.18590479,2.51e-06,0.01369889,0.1471149,0.20924698,0.0001,0.0222
+[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]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]N([H])c1nnoc1C([H])([H])C([H])([H])[H],0.18939561,0.22197291,0.10946333,0.00943469,0.18364966,0.20827216,0.09705991,0.01402623,0.18364966,0.20827216,0.09705991,0.01402623,0.18709817,0.21064713,0.1171,0.0119
+[H]C([H])(C#N)OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],0.27166004,0.29062786,0.01039966,0.00158793,0.26002341,0.27447019,0.00558335,0.00040198,0.26002341,0.27447019,0.00558335,0.00040198,0.2696151,0.2734995,0.0019,0.0042
+[H]N(C(=O)N1C([H])([H])C1([H])[H])C([H])([H])C([H])([H])[H],0.23112971,0.25746062,0.00743419,0.12928719,0.22877315,0.2621146,0.00729244,0.19964943,0.22877315,0.2621146,0.00729244,0.19964943,0.22938561,0.25823383,0.0059,0.0873
+[H]c1nc([H])n([H])c(=O)n1,0.15613059,0.1801334,0.00298178,0.06483093,0.15014685,0.17855976,0.00260862,0.00022644,0.15014685,0.17855976,0.00260862,0.00022644,0.15909885,0.18733336,0.0028,0.0594
+[H]C([H])([H])C1(C([H])([H])N2C([H])([H])C2([H])[H])C([H])([H])C1([H])[H],0.25883324,0.27661766,0.06066433,0.0059689,0.26889558,0.2891462,0.04592185,0.01328639,0.26889558,0.2891462,0.04592185,0.01328639,0.26821495,0.28142266,0.0402,0.0131
+[H]Oc1nc([H])oc(=O)n1,0.18097051,0.20030349,0.00349805,0.0600437,0.17254823,0.1980539,0.00280842,0.00019374,0.17254823,0.1980539,0.00280842,0.00019374,0.18052371,0.20553898,0.0027,0.0592
+[H]N=C1OC([H])(C#N)C1([H])C([H])([H])[H],0.25203089,0.26766314,0.00908962,0.01022302,0.24283958,0.24585817,0.00822081,0.0068721,0.24283958,0.24585817,0.00822081,0.0068721,0.24404125,0.25765687,0.0072,0.0078
+[H]C#CC([H])(C(=O)N([H])[H])C([H])([H])C([H])([H])[H],0.21618397,0.26351225,0.00030925,0.01604752,0.21405236,0.24429431,0.00088218,0.00030596,0.21405236,0.24429431,0.00088218,0.00030596,0.21353931,0.23950638,0.0003,0.0004
+[H]N([H])C(=O)N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H],0.23931538,0.24646192,0.04237108,0.00218031,0.24289435,0.24808739,0.01072335,0.02197221,0.24289435,0.24808739,0.01072335,0.02197221,0.24423234,0.24705469,0.0121,0.0213
+[H]OC([H])([H])C1(C([H])([H])O[H])OC1([H])C([H])([H])[H],0.27432325,0.29123513,0.00081943,0.01095726,0.28251582,0.291168,0.00132133,0.01033226,0.28251582,0.291168,0.00132133,0.01033226,0.27646885,0.28866963,0.0012,0.0087
+[H]C1=C([H])C(C([H])([H])[H])(C([H])([H])[H])N([H])C1=O,0.17742878,0.20345467,0.00017392,0.08257455,0.16931086,0.20012987,2.91e-06,0.05257648,0.16931086,0.20012987,2.91e-06,0.05257648,0.18163722,0.2111065,0.0001,0.0524
+[H]C([H])([H])C([H])([H])C12OC([H])(C1([H])[H])C2([H])[H],0.25642475,0.26390448,0.017739,0.01926569,0.27734414,0.28609355,0.0076028,0.00679238,0.27734414,0.28609355,0.0076028,0.00679238,0.27718546,0.28302493,0.0077,0.0016
+[H]C(=O)C#CC([H])([H])C#CC([H])([H])[H],0.14879364,0.20938775,0.00022017,5.769e-05,0.13941363,0.17640395,0.00017642,2.12e-06,0.13941363,0.17640395,0.00017642,2.12e-06,0.1444763,0.17948738,0.0003,0.0
+[H]N([H])c1noc(C([H])([H])C([H])([H])[H])n1,0.22004141,0.2378151,0.05039662,0.00592347,0.21661389,0.23058271,0.03805203,0.00626421,0.21661389,0.23058271,0.03805203,0.00626421,0.22680214,0.238595,0.0528,0.0041
+[H]Oc1c([H])oc(C([H])([H])[H])c1[H],0.21953387,0.2237321,0.12034854,0.00014803,0.21697255,0.23063551,0.14841638,0.00020677,0.21697255,0.23063551,0.14841638,0.00020677,0.21478143,0.21854824,0.1628,0.0001
+[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]C1([H])C2([H])C([H])([H])C3(C([H])([H])C3([H])[H])C([H])([H])C12[H],0.29141959,0.30131343,0.0398868,0.01319825,0.29716062,0.30867892,0.03287939,0.01330931,0.29716062,0.30867892,0.03287939,0.01330931,0.28909224,0.2984817,0.0279,0.0142
+[H]N=C1OC2([H])C([H])([H])C12N([H])[H],0.23781892,0.24935451,0.00466137,0.00848893,0.22682648,0.24147349,0.00351653,0.00578713,0.22682648,0.24147349,0.00351653,0.00578713,0.23694863,0.24436831,0.0037,0.0043
+[H]Oc1c(C([H])([H])[H])c([H])nn1C([H])([H])[H],0.21261698,0.232677,0.00104081,0.06811334,0.21632118,0.2387529,0.00158377,0.06995022,0.21632118,0.2387529,0.00158377,0.06995022,0.20672231,0.2329062,0.0011,0.0813
+[H]C#CC([H])([H])n1c([H])nc([H])c1[H],0.23987443,0.24509384,0.09806181,0.00133447,0.22372324,0.23686111,0.01265575,0.00098436,0.22372324,0.23686111,0.01265575,0.00098436,0.2327592,0.237114,0.0983,0.0077
+[H]C([H])([H])N1C(C([H])([H])[H])(C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H],0.22876471,0.26186968,0.00228451,0.03018965,0.24172071,0.27006514,0.00058504,0.01708627,0.24172071,0.27006514,0.00058504,0.01708627,0.24065296,0.27109977,0.0021,0.0198
+[H]N=C(OC([H])([H])C([H])([H])[H])C1([H])C([H])([H])C1([H])[H],0.24634356,0.28612876,0.00208878,0.02662807,0.23801141,0.27710662,0.00124948,0.07992907,0.23801141,0.27710662,0.00124948,0.07992907,0.24097635,0.27486658,0.0013,0.1046
+[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]OC12C([H])([H])C([H])([H])C3([H])C([H])([H])C1([H])C32[H],0.25925305,0.27116518,0.0037951,0.03662423,0.27560248,0.28636925,0.00145466,0.03013317,0.27560248,0.28636925,0.00145466,0.03013317,0.2586785,0.27357668,0.0023,0.0328
+[H]OC([H])([H])C12C([H])([H])C([H])([H])C1(O[H])C2([H])[H],0.26212069,0.26468042,0.0142007,0.0305116,0.27262293,0.28023195,0.02129639,0.07548011,0.27262293,0.28023195,0.02129639,0.07548011,0.26017052,0.26586667,0.0049,0.0258
+[H]OC([H])([H])c1c([H])c(N([H])[H])nn1[H],0.2095027,0.22840812,0.04172196,0.01140293,0.20847283,0.24091269,0.04001398,0.03387616,0.20847283,0.24091269,0.04001398,0.03387616,0.21371938,0.22574743,0.0458,0.0078
+[H]C1=C([H])C2([H])N([H])C1([H])C21N([H])C1([H])[H],0.19485763,0.22712725,0.01396786,0.0180542,0.187208,0.21110883,0.01180725,0.01302705,0.187208,0.21110883,0.01180725,0.01302705,0.19675221,0.22859918,0.0247,0.0139
+[H]OC12C(=O)C([H])([H])C1([H])OC2([H])[H],0.15908332,0.20421656,0.00040106,0.01554996,0.15442836,0.18933573,0.00034302,0.01159238,0.15442836,0.18933573,0.00034302,0.01159238,0.15612583,0.20882437,0.0003,0.0224
+[H]C(=O)N([H])C1([H])C([H])([H])OC1([H])C([H])([H])[H],0.21473243,0.26021744,0.00091349,0.11269123,0.21089025,0.25950397,0.00120196,0.00064074,0.21089025,0.25950397,0.00120196,0.00064074,0.20967695,0.25973321,0.0011,0.0086
+[H]ON=C1C([H])=C([H])C2([H])C([H])([H])C12[H],0.19113787,0.19702499,0.33287117,0.00337665,0.18472249,0.18686588,0.24722705,0.03889134,0.18472249,0.18686588,0.24722705,0.03889134,0.18802792,0.19943124,0.2998,0.0096
+[H]C#CC1([H])OC([H])([H])C([H])(C([H])([H])[H])C1([H])[H],0.26200681,0.26831601,0.00483462,0.00453146,0.24203414,0.25225192,0.00207785,0.00871246,0.24203414,0.25225192,0.00207785,0.00871246,0.235633,0.24797342,0.0007,0.0024
+[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]OC([H])([H])C1(O[H])C([H])=C([H])C([H])([H])C1([H])[H],0.26073882,0.27202861,0.03115577,0.00216195,0.2418191,0.26868151,0.0100133,0.29971897,0.2418191,0.26868151,0.0100133,0.29971897,0.25912317,0.26461719,0.1128,0.1983
+[H]C#Cc1c(O[H])noc1[H],0.21871146,0.23402333,0.14842396,0.06720315,0.20861714,0.21224738,0.1625253,0.00022151,0.20861714,0.21224738,0.1625253,0.00022151,0.20880967,0.21704152,0.1725,0.0001
+[H]C1=C(C([H])([H])[H])C([H])([H])C2([H])C1([H])C2([H])C([H])([H])[H],0.23845712,0.24909819,0.18358683,0.00830895,0.2295761,0.25432988,0.20715731,0.00438666,0.2295761,0.25432988,0.20715731,0.00438666,0.22775394,0.24498203,0.196,0.0027
+[H]N1C2([H])C1([H])C1([H])C([H])(OC([H])([H])[H])C21[H],0.21362002,0.22012596,0.00125759,0.0011192,0.2219354,0.22600568,0.00030972,0.00068658,0.2219354,0.22600568,0.00030972,0.00068658,0.2180264,0.22450898,0.0013,0.0008
+[H]OC([H])([H])C1(C([H])([H])O[H])N(C([H])([H])[H])C1([H])[H],0.25658972,0.26814442,0.00448855,0.01592385,0.26172321,0.27643951,0.00379138,0.01721333,0.26172321,0.27643951,0.00379138,0.01721333,0.25734818,0.27580001,0.004,0.0116
+[H]OC12C3([H])C4([H])C3([H])C1(C([H])([H])[H])C42[H],0.23283453,0.24046444,0.00090138,0.01741106,0.24811912,0.25584163,0.00229834,0.01459934,0.24811912,0.25584163,0.00229834,0.01459934,0.23383228,0.24564352,0.0009,0.0157
+[H]N1C(=O)C(=O)C2([H])C([H])([H])C12[H],0.12625395,0.18196253,0.00014046,0.02669558,0.11860164,0.17432835,4.197e-05,0.01581191,0.11860164,0.17432835,4.197e-05,0.01581191,0.12369088,0.18164457,0.0001,0.0122
+[H]OC([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C#N,0.24263878,0.27376918,0.02288998,0.03272532,0.23189616,0.25378928,0.00440587,0.00827075,0.23189616,0.25378928,0.00440587,0.00827075,0.24370683,0.2696592,0.0088,0.0295
+[H]C1([H])N(C2([H])C3([H])C([H])([H])C([H])([H])C23[H])C1([H])[H],0.2626933,0.27876626,0.05678101,0.01213438,0.27266804,0.29032258,0.03304633,0.02057818,0.27266804,0.29032258,0.03304633,0.02057818,0.27143419,0.28404656,0.0313,0.01
+[H]c1c(C(=O)N([H])[H])nn([H])c1[H],0.19157328,0.22533462,3.584e-05,0.06140956,0.18208488,0.22583234,0.00034515,0.01302423,0.18208488,0.22583234,0.00034515,0.01302423,0.19030638,0.22870208,0.0001,0.0656
+[H]C([H])([H])C12C([H])([H])C3([H])N4C3([H])C1([H])C42[H],0.2437688,0.25369446,0.00678063,0.00345685,0.25549691,0.2661436,0.01232513,0.00153742,0.25549691,0.2661436,0.01232513,0.00153742,0.24970432,0.26368743,0.0068,0.0027
+[H]C#CC1([H])OC(=N[H])C([H])([H])C1([H])[H],0.24901167,0.26157709,0.00862468,0.00068819,0.23920944,0.24031556,0.00322106,0.00643496,0.23920944,0.24031556,0.00322106,0.00643496,0.23364486,0.24185466,0.0004,0.0065
+[H]C1=C([H])C([H])([H])C([H])([H])C([H])([H])C(=O)N1[H],0.20004263,0.21035957,0.00091048,0.31083838,0.19351095,0.20755476,0.00128065,0.24865733,0.19351095,0.20755476,0.00128065,0.24865733,0.19885795,0.20811143,0.0009,0.2616
+[H]C1([H])C2([H])OC3(C#N)C1([H])C23[H],0.22025507,0.25039353,0.00297142,0.0363184,0.20870475,0.24455227,0.00158059,0.04200266,0.20870475,0.24455227,0.00158059,0.04200266,0.21529225,0.252082,0.0022,0.0542
+[H]N=c1n([H])nnc(=O)n1[H],0.14114692,0.17711391,0.00435642,0.06076249,0.12747199,0.16796717,0.00381517,0.01764933,0.12747199,0.16796717,0.00381517,0.01764933,0.13362055,0.18203043,0.004,0.0476
+[H]C1([H])OC1([H])C12OC([H])([H])C1([H])C2([H])[H],0.2481453,0.27499789,0.03119837,0.00120947,0.2551327,0.28875883,0.02940602,0.01624368,0.2551327,0.28875883,0.02940602,0.01624368,0.25335352,0.28482565,0.031,0.0016
+[H]OC([H])([H])C1([H])C([H])([H])OC([H])(C([H])([H])[H])C1([H])[H],0.26776395,0.26939078,0.00086291,0.03429311,0.28105387,0.28310296,0.00057367,0.02727096,0.28105387,0.28310296,0.00057367,0.02727096,0.26508758,0.28036795,0.0003,0.0286
+[H]C(=O)C1([H])N([H])C([H])([H])C2([H])OC12[H],0.1584383,0.21939566,0.00022122,0.00665567,0.15049312,0.18746055,0.00030569,0.00412629,0.15049312,0.18746055,0.00030569,0.00412629,0.15292497,0.20767411,0.0002,0.0054
+[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]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]n1c(C([H])([H])[H])c(C([H])([H])[H])oc1=O,0.22077856,0.25443636,0.00059316,0.00011761,0.2313295,0.23300083,0.0024896,0.24354954,0.2313295,0.23300083,0.0024896,0.24354954,0.21774343,0.23496784,0.0007,0.2526
+[H]C#CC12N([H])C1(C([H])([H])[H])C([H])([H])C2([H])[H],0.24687005,0.25653588,0.00373618,0.11142315,0.22833378,0.23889334,0.00194061,0.06768931,0.22833378,0.23889334,0.00194061,0.06768931,0.22433626,0.2341226,0.0018,0.0534
+[H]OC([H])(C([H])=O)C1([H])C([H])([H])C1([H])O[H],0.17121778,0.22744618,0.00187027,0.03619887,0.16262711,0.18076801,0.00900989,0.01126444,0.16262711,0.18076801,0.00900989,0.01126444,0.16644137,0.216516,0.0015,0.0246
+[H]c1oc2c(c1[H])C([H])([H])C([H])([H])C2([H])[H],0.22817327,0.24875347,0.18030659,0.00631384,0.22257322,0.25302505,0.19904069,0.01639008,0.22257322,0.25302505,0.19904069,0.01639008,0.21662992,0.24234343,0.1919,0.0056
+[H]N1C([H])(C#CC([H])([H])C([H])([H])[H])C1([H])C([H])([H])[H],0.24415083,0.26189252,0.00168817,0.00351968,0.22723944,0.2397939,0.00062845,0.03246191,0.22723944,0.2397939,0.00062845,0.03246191,0.22646404,0.2380805,0.0012,0.0235
+[H]C1([H])C2([H])C3([H])C4([H])OC4([H])C2([H])C13[H],0.26736591,0.29037263,0.02028698,0.01936604,0.27652416,0.29904813,0.00337929,0.00564189,0.27652416,0.29904813,0.00337929,0.00564189,0.28203637,0.2832197,0.0045,0.011
+[H]C(=O)C1([H])C([H])([H])OC1([H])C([H])([H])C([H])([H])[H],0.15788139,0.23011671,4.06e-05,0.0012871,0.15150864,0.20108296,2.971e-05,0.00070088,0.15150864,0.20108296,2.971e-05,0.00070088,0.15320794,0.23100993,0.0001,0.0008
+[H]C#CC([H])(C([H])=O)C([H])([H])OC([H])([H])[H],0.16506879,0.26131058,0.00173439,7.569e-05,0.15757547,0.2191954,0.0027927,0.00837317,0.15757547,0.2191954,0.0027927,0.00837317,0.15898126,0.23107241,0.0018,0.0005
+[H]c1c(C([H])([H])[H])nnc(C([H])([H])[H])c1[H],0.13685548,0.15928157,0.00411669,0.0,0.12905914,0.15384145,0.0038584,0.0,0.12905914,0.15384145,0.0038584,0.0,0.13979443,0.16866103,0.0042,0.0
+[H]c1oc([H])c2c1OC([H])([H])C2([H])[H],0.21028976,0.24305558,0.08060404,0.00657159,0.21402214,0.2479423,0.08308678,0.09974509,0.21402214,0.2479423,0.08308678,0.09974509,0.21438454,0.24120052,0.1084,0.0888
+[H]OC12C([H])([H])C1([H])C([H])([H])C21C([H])([H])C1([H])[H],0.24760632,0.27924328,0.00275138,0.00206452,0.26067205,0.28405505,0.00177576,0.00197322,0.26067205,0.28405505,0.00177576,0.00197322,0.24726416,0.28001883,0.0015,0.0003
+[H]OC([H])([H])C(O[H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H],0.26919146,0.27544127,0.00483467,0.02142739,0.27596713,0.28467766,0.00959606,0.00349442,0.27596713,0.28467766,0.00959606,0.00349442,0.2681635,0.27717811,0.0019,0.0149
+[H]OC1([H])C([H])([H])C([H])([H])C2([H])OC12C([H])([H])[H],0.26944589,0.28199813,0.00144252,0.01374364,0.28187646,0.29795275,0.00096646,0.00338227,0.28187646,0.29795275,0.00096646,0.00338227,0.27323858,0.29619221,0.0031,0.0058
+[H]OC([H])(C(=O)N([H])[H])C([H])([H])C([H])([H])[H],0.22430923,0.2683384,0.00133872,0.00413822,0.22280393,0.24886837,0.00259757,0.02065873,0.22280393,0.24886837,0.00259757,0.02065873,0.22185568,0.26659063,0.0014,0.0228
+[H]OC1([H])C([H])([H])OC([H])([H])C12OC2([H])[H],0.25054665,0.26959392,0.00639446,0.009626,0.25474218,0.28348029,0.00658641,0.00246666,0.25474218,0.28348029,0.00658641,0.00246666,0.25533064,0.27779918,0.0061,0.0093
+[H]C(=O)C1([H])OC([H])([H])OC1=O,0.15990928,0.21479067,0.00072714,0.00812853,0.15206715,0.20240137,0.00105694,0.01106214,0.15206715,0.20240137,0.00105694,0.01106214,0.15415607,0.20852302,0.0004,0.0067
+[H]C1([H])N2C3([H])C([H])([H])C4([H])C1([H])C4([H])C23[H],0.24976062,0.27274319,0.00370945,0.0217892,0.26132505,0.2794789,0.00406907,0.02730842,0.26132505,0.2794789,0.00406907,0.02730842,0.2613906,0.28002618,0.0036,0.0274
+[H]OC([H])([H])C12C([H])=C([H])C([H])([H])C1([H])C2([H])[H],0.24715861,0.26392146,0.14519732,0.00067888,0.23754054,0.2622196,0.13568398,0.03455477,0.23754054,0.2622196,0.13568398,0.03455477,0.23616586,0.26190509,0.1545,0.001
+[H]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]C1([H])OC12C([H])([H])N1C([H])([H])C([H])([H])C12[H],0.23092706,0.24231371,0.00599778,0.00660531,0.24229532,0.25406899,0.00726644,0.00759203,0.24229532,0.25406899,0.00726644,0.00759203,0.23981875,0.25484555,0.0051,0.0052
+[H]OC1([H])C([H])([H])C2([H])N(C([H])([H])[H])C12C([H])([H])[H],0.24758477,0.26092184,0.01407508,0.00555311,0.25450075,0.27515724,0.0056342,0.0024617,0.25450075,0.27515724,0.0056342,0.0024617,0.25516894,0.26248206,0.0052,0.0031
+[H]C1=C([H])C2([H])C3([H])OC([H])(C1([H])[H])C32[H],0.22482403,0.25101371,0.09186481,0.0066737,0.21801731,0.24475743,0.09529798,0.03645642,0.21801731,0.24475743,0.09529798,0.03645642,0.22558206,0.25297133,0.1368,0.022
+[H]C([H])([H])C1([H])OC(C#N)=NC1([H])[H],0.21707324,0.22488349,0.00438976,0.10595223,0.20059036,0.21284114,0.00398583,0.10479193,0.20059036,0.21284114,0.00398583,0.10479193,0.20731764,0.21778385,0.0033,0.1303
+[H]C#CC12N([H])C1([H])C([H])(C([H])([H])[H])C2([H])[H],0.22651025,0.23983912,0.00341423,0.17043313,0.21074206,0.22596425,0.00174994,0.11530293,0.21074206,0.22596425,0.00174994,0.11530293,0.21193703,0.2260451,0.0015,0.0888
+[H]c1c(N([H])[H])noc1OC([H])([H])[H],0.23656994,0.23802084,0.17042032,0.02537972,0.23872913,0.24148413,0.06266254,0.14905776,0.23872913,0.24148413,0.06266254,0.14905776,0.23396825,0.23627244,0.1255,0.0523
+[H]C([H])([H])C([H])([H])C#CC1([H])OC([H])([H])C1([H])[H],0.24171559,0.25134853,0.01441482,0.00117207,0.22369545,0.23759074,0.00485499,0.01035028,0.22369545,0.23759074,0.00485499,0.01035028,0.22212027,0.2383451,0.0028,0.0073
+[H]N1C(=O)OC([H])([H])C1(C([H])([H])[H])C([H])([H])[H],0.26231387,0.26715512,0.00291749,0.01281651,0.2562494,0.27734731,0.00090083,0.00891104,0.2562494,0.27734731,0.00090083,0.00891104,0.25544456,0.26863022,0.0012,0.009
+[H]C([H])([H])C1([H])N2C3([H])C2([H])C2([H])C1([H])C32[H],0.24506173,0.25897055,0.00015882,0.0050065,0.25725449,0.270141,0.00070266,0.00085916,0.25725449,0.270141,0.00070266,0.00085916,0.2508509,0.26675233,0.0002,0.0016
+[H]C1([H])OC23C([H])([H])N(C2([H])[H])C3([H])C1([H])[H],0.24227106,0.25506671,0.05087437,0.0035165,0.25968835,0.27637343,0.02097235,0.00419869,0.25968835,0.27637343,0.02097235,0.00419869,0.25158588,0.26995319,0.0383,0.0037
+[H]C#CC1([H])C([H])(C#C[H])C1([H])O[H],0.24317581,0.24632893,0.00083025,0.00072748,0.22081829,0.22504053,0.00125995,0.00173452,0.22081829,0.22504053,0.00125995,0.00173452,0.22042613,0.22530644,0.0004,0.0027
+[H]C(=O)C([H])(C([H])=O)N([H])C([H])([H])[H],0.16038727,0.16256935,0.00025712,8.867e-05,0.15278445,0.15700576,0.00038782,3.025e-05,0.15278445,0.15700576,0.00038782,3.025e-05,0.15461176,0.15693432,0.0002,0.0001
+[H]c1nc2onc([H])c2o1,0.2071224,0.23864653,0.21898925,0.00186288,0.20527421,0.22569272,0.23297668,0.00046178,0.20527421,0.22569272,0.23297668,0.00046178,0.20076524,0.23358239,0.239,0.002
+[H]C1=C([H])C([H])(C2([H])C([H])([H])C2([H])[H])OC1([H])[H],0.23379094,0.26750652,0.06646276,0.01329947,0.22367919,0.26203339,0.07372093,0.04701026,0.22367919,0.26203339,0.07372093,0.04701026,0.23598947,0.26951588,0.1199,0.0082
+[H]C(=O)N([H])c1nn([H])nc1[H],0.2084112,0.21559635,0.00105201,0.17482931,0.20160712,0.21778884,0.00107034,0.21561341,0.20160712,0.21778884,0.00107034,0.21561341,0.20269458,0.21835714,0.0012,0.2581
+[H]C(=O)N1C2([H])C(=O)C1([H])C2([H])[H],0.19219391,0.19637077,2.5e-06,0.00917886,0.18569951,0.19326887,3.692e-05,0.00362018,0.18569951,0.19326887,3.692e-05,0.00362018,0.18459186,0.19279064,0.0,0.0054
+[H]C1=C([H])C2([H])C([H])([H])C3([H])C([H])(C1([H])[H])C23[H],0.24981707,0.25594486,0.00235377,0.1508288,0.24171419,0.24805552,0.00012543,0.14064911,0.24171419,0.24805552,0.00012543,0.14064911,0.24479828,0.25206362,0.1745,0.0043
+[H]C([H])([H])C1([H])OC([H])(C([H])([H])C#N)C1([H])[H],0.26928459,0.2825685,0.01174657,0.03403588,0.26322998,0.27605567,0.00889653,0.00118844,0.26322998,0.27605567,0.00889653,0.00118844,0.27485923,0.27997841,0.0078,0.0012
+[H]C#CC1(C([H])([H])[H])C([H])([H])C1([H])C([H])([H])C([H])([H])[H],0.2560445,0.27101017,0.00022318,0.06496697,0.23643103,0.25111225,0.00031507,0.03764727,0.23643103,0.25111225,0.00031507,0.03764727,0.23100993,0.24446019,0.0002,0.0309
+[H]N=C1N([H])C(=O)C([H])(C([H])([H])[H])N1[H],0.20863764,0.23308466,0.0026436,0.13621815,0.20226769,0.21587613,0.00493275,0.08426815,0.20226769,0.21587613,0.00493275,0.08426815,0.20542873,0.23249461,0.0019,0.1153
+[H]C1=C([H])C([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C1([H])C([H])([H])[H],0.26274609,0.27176436,0.2572747,0.02968829,0.25229797,0.27289431,0.22568301,0.0218776,0.25229797,0.27289431,0.22568301,0.0218776,0.24791095,0.26534483,0.2443,0.0238
+[H]N=C(N([H])C(=O)OC([H])([H])[H])C([H])([H])[H],0.21709439,0.24978689,0.00168918,0.0002032,0.20536336,0.23892834,0.00132535,0.00011907,0.20536336,0.23892834,0.00132535,0.00011907,0.21028331,0.24240958,0.0011,0.0001
+[H]C([H])([H])C#CC([H])([H])N1C([H])([H])C1([H])C([H])([H])[H],0.252056,0.2583122,0.01246847,0.01485698,0.2324467,0.24168473,0.01299419,0.01869993,0.2324467,0.24168473,0.01299419,0.01869993,0.23306055,0.24667985,0.0011,0.0087
+[H]C#CC([H])([H])C([H])(O[H])C1([H])C([H])([H])C1([H])[H],0.26978796,0.27404715,4.107e-05,0.00296898,0.2478574,0.25793539,0.00011012,0.00994951,0.2478574,0.25793539,0.00011012,0.00994951,0.24138427,0.2504393,0.0,0.0046
+[H]Oc1oc(N([H])[H])c(C([H])([H])[H])c1[H],0.21793131,0.23258268,0.0001693,0.00154923,0.22365955,0.22675525,0.19867835,5.497e-05,0.22365955,0.22675525,0.19867835,5.497e-05,0.2111212,0.2204004,0.0002,0.1879
+[H]OC(C(=O)C#N)(C([H])([H])[H])C([H])([H])[H],0.14792614,0.23502402,0.00137055,0.00531123,0.1366235,0.20271406,0.00135224,0.00274958,0.1366235,0.20271406,0.00135224,0.00274958,0.14260576,0.22223052,0.0011,0.0014
+[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]N=C1C(=O)C([H])([H])C([H])([H])N1[H],0.1414112,0.18789388,0.00015315,0.07937743,0.13487692,0.17533102,0.00018832,0.04642814,0.13487692,0.17533102,0.00018832,0.04642814,0.1374094,0.18456614,0.0001,0.0628
+[H]C(=O)OC([H])([H])C([H])([H])N([H])C([H])=O,0.21400702,0.21937079,0.0010835,0.00146507,0.20998027,0.2134864,0.00143555,0.0016378,0.20998027,0.2134864,0.00143555,0.0016378,0.20881702,0.21159894,0.0012,0.0014
+[H]OC12C3([H])N4C([H])([H])C1([H])C2([H])C43[H],0.24642871,0.25383946,0.01828895,0.0068736,0.25999298,0.26475776,0.00144982,0.02017881,0.25999298,0.26475776,0.00144982,0.02017881,0.2521114,0.25694761,0.0198,0.0026
+[H]c1noc(C([H])([H])OC([H])([H])[H])c1[H],0.23859373,0.25074367,0.1464772,0.00649018,0.23508012,0.24087096,0.14664215,0.00652471,0.23508012,0.24087096,0.14664215,0.00652471,0.23196542,0.24606981,0.1923,0.0054
+[H]c1onnc1C([H])([H])C([H])([H])C([H])([H])[H],0.21697547,0.2188475,0.07240732,0.00657165,0.20474811,0.22095608,0.00733197,0.06933517,0.20474811,0.22095608,0.00733197,0.06933517,0.20710817,0.21575896,0.0066,0.0774
+[H]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]C#CC#CC([H])([H])C#N,0.20356532,0.21304667,3.599e-05,0.00054763,0.17468737,0.18371982,5.223e-05,0.000635,0.17468737,0.18371982,5.223e-05,0.000635,0.17358911,0.18156739,0.0,0.0004
+[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]C([H])([H])C1(C2([H])C([H])([H])OC2([H])[H])C([H])([H])C1([H])[H],0.25759125,0.27091807,0.00011807,0.02370076,0.27467238,0.27870838,0.02158917,0.00424776,0.27467238,0.27870838,0.02158917,0.00424776,0.26391161,0.28039735,0.0003,0.0269
+[H]C#CC1([H])C([H])([H])C1([H])N1C([H])([H])C1([H])[H],0.23071933,0.24621136,0.00504976,0.08745426,0.21436388,0.2296893,0.0031073,0.08997237,0.21436388,0.2296893,0.0031073,0.08997237,0.21580674,0.23180004,0.002,0.0544
+[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]C([H])([H])C([H])([H])C1([H])C(=O)C([H])(C([H])([H])[H])C1([H])[H],0.15916261,0.25970782,0.00040139,0.02190319,0.15516217,0.2595436,0.00072972,0.00314695,0.15516217,0.2595436,0.00072972,0.00314695,0.15562237,0.266903,0.0005,0.002
+[H]N([H])C(=O)OC([H])([H])C([H])([H])C#N,0.26670894,0.28481619,0.00064608,0.01289759,0.26152255,0.28687436,0.00034135,0.00013954,0.26152255,0.28687436,0.00034135,0.00013954,0.25965971,0.28119849,0.0005,0.0031
+[H]OC1(C([H])([H])[H])C([H])([H])C([H])=C([H])C1([H])[H],0.26502742,0.27563217,0.01112261,0.19081604,0.2557787,0.26672329,0.02268932,0.19874784,0.2557787,0.26672329,0.02268932,0.19874784,0.25824853,0.26668618,0.2105,0.0147
+[H]N=c1nc([H])nno1,0.12060744,0.14633967,0.00420022,0.00561546,0.10851052,0.13675989,0.00365892,0.00837721,0.10851052,0.13675989,0.00365892,0.00837721,0.11846513,0.15219366,0.0042,0.0177
+[H]N=C1OC2([H])C([H])([H])C12C([H])([H])C([H])([H])[H],0.24597366,0.25369643,0.01378714,0.0241992,0.24113854,0.25061056,0.00659232,0.00628486,0.24113854,0.25061056,0.00659232,0.00628486,0.243784,0.2544854,0.0055,0.0087
+[H]Oc1nc([H])n(C([H])([H])[H])c1C([H])([H])[H],0.21028319,0.21920596,0.13773118,0.00013423,0.21356391,0.22300503,0.15968262,0.00014981,0.21356391,0.22300503,0.15968262,0.00014981,0.21083088,0.21443599,0.1685,0.0001
+[H]N=C1OC([H])([H])C([H])(C([H])([H])[H])C1([H])C([H])([H])[H],0.24793233,0.27227444,0.0098474,0.17631531,0.23997517,0.27599303,0.00925349,0.11175533,0.23997517,0.27599303,0.00925349,0.11175533,0.24189876,0.27455054,0.0074,0.1707
+[H]OC([H])(C([H])([H])[H])C1(O[H])C([H])([H])C1([H])[H],0.26998958,0.28833336,0.0042326,0.01589357,0.27358047,0.29068214,0.00109957,0.00681563,0.27358047,0.29068214,0.00109957,0.00681563,0.2698503,0.28513802,0.0026,0.0063
+[H]C(=O)C1([H])OC(=NC([H])([H])[H])C1([H])[H],0.16154151,0.23953099,5.263e-05,0.00985916,0.15492825,0.20163394,4.56e-06,0.0016359,0.15492825,0.20163394,4.56e-06,0.0016359,0.15592371,0.22835296,0.0,0.0053
+[H]C(=O)C([H])([H])C#CC([H])(C([H])([H])[H])C([H])([H])[H],0.16415766,0.25849316,0.00060884,0.00240808,0.15764861,0.2086519,0.00141599,0.00337956,0.15764861,0.2086519,0.00141599,0.00337956,0.15815072,0.22729458,0.0007,0.0026
+[H]C#CC1(C([H])([H])[H])C([H])([H])C1([H])C([H])([H])[H],0.25613657,0.27117821,0.00024497,0.06052271,0.23629024,0.25111407,0.00033291,0.03424337,0.23629024,0.25111407,0.00033291,0.03424337,0.23087764,0.24439771,0.0002,0.0288
+[H]C([H])([H])OC([H])([H])C1(C#N)OC1([H])[H],0.27549187,0.27906443,0.01451645,0.03532076,0.25537594,0.26067344,0.00946144,0.0065959,0.25537594,0.26067344,0.00946144,0.0065959,0.26416518,0.27328636,0.0101,0.0085
+[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)C1(C(=O)C([H])([H])[H])N([H])C1([H])[H],0.16413142,0.17206893,0.00025561,0.00035817,0.15833728,0.16888427,0.00032571,0.00026014,0.15833728,0.16888427,0.00032571,0.00026014,0.1595178,0.17019715,0.0003,0.0002
+[H]C(=O)C([H])(OC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H],0.1553668,0.24567405,0.00120798,0.00061779,0.1484106,0.21965641,0.00129192,0.00048377,0.1484106,0.21965641,0.00129192,0.00048377,0.15059874,0.23908744,0.001,0.0004
+[H]C#CC([H])([H])OC(=O)N([H])[H],0.25894646,0.26667623,0.00031207,0.00051064,0.23643994,0.25714634,0.0003233,0.01727511,0.23643994,0.25714634,0.0003233,0.01727511,0.23018307,0.24956099,0.0001,0.0087
+[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]c1oc(C([H])([H])[H])c([H])c1C#N,0.22187967,0.24395257,0.07862129,0.03058705,0.21040249,0.23663587,0.0782118,0.01820467,0.21040249,0.23663587,0.0782118,0.01820467,0.21012529,0.23991797,0.0922,0.0043
+[H]N(C([H])([H])[H])C([H])([H])C([H])(C#N)OC([H])([H])[H],0.24291217,0.26532349,0.00253086,0.00306912,0.21922446,0.23279062,0.00047372,0.00184224,0.21922446,0.23279062,0.00047372,0.00184224,0.2381834,0.25099054,0.0013,0.0017
+[H]N=C([H])OC1([H])C(=N[H])OC1([H])[H],0.23460253,0.24084329,0.00573334,0.02012257,0.22448177,0.22970144,0.00959142,0.01002116,0.22448177,0.22970144,0.00959142,0.01002116,0.22701161,0.23432472,0.0039,0.0138
+[H]OC12C([H])([H])C([H])([H])C3([H])C([H])(C1([H])[H])C32[H],0.25564822,0.28395809,0.013271,0.00997948,0.27132016,0.29009733,0.00516954,0.00472608,0.27132016,0.29009733,0.00516954,0.00472608,0.25751722,0.28736135,0.0083,0.0049
+[H]N1C(=O)C([H])([H])C([H])([H])C([H])([H])C1=O,0.19027123,0.20783214,0.00083496,3.223e-05,0.18182954,0.19974987,0.00090133,3.808e-05,0.18182954,0.19974987,0.00090133,3.808e-05,0.18843217,0.20339282,0.0008,0.0
+[H]OC1([H])C2([H])OC2([H])C12C([H])([H])C2([H])[H],0.2662683,0.28447252,0.00608327,0.00982488,0.28113468,0.29286104,0.0015658,0.02173579,0.28113468,0.29286104,0.0015658,0.02173579,0.27136069,0.29194767,0.0047,0.0128
+[H]OC12C([H])([H])C1([H])C1([H])C([H])([H])C([H])([H])C12[H],0.25807354,0.26678302,0.01719315,0.01055831,0.27199777,0.27669616,0.00142841,0.03269406,0.27199777,0.27669616,0.00142841,0.03269406,0.26038367,0.26800181,0.0143,0.0078
+[H]OC1([H])C([H])([H])OC([H])=NC([H])([H])C1([H])[H],0.21275339,0.2603645,0.00256424,0.10709873,0.20242874,0.25480706,0.00241754,0.07578239,0.20242874,0.25480706,0.00241754,0.07578239,0.20394038,0.25855355,0.002,0.1204
+[H]C#CC1(C#N)N([H])C1([H])C([H])([H])[H],0.24394484,0.26179978,0.02444783,0.08813597,0.21931971,0.23789732,0.01100567,0.04779671,0.21931971,0.23789732,0.01100567,0.04779671,0.22208352,0.23834142,0.0088,0.0285
+[H]C#CC1(C#N)OC1([H])[H],0.24761462,0.25460535,0.01988254,0.02040656,0.22091423,0.23412339,0.01023063,0.01462425,0.22091423,0.23412339,0.01023063,0.01462425,0.22071277,0.23573222,0.0089,0.005
+[H]C(=O)C(=O)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],0.10539176,0.15745181,0.00021426,2.854e-05,0.09593979,0.15012045,0.00014008,3.308e-05,0.09593979,0.15012045,0.00014008,3.308e-05,0.10104595,0.15312709,0.0002,0.0
+[H]OC(C([H])([H])[H])(C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H],0.26565021,0.2687332,0.0,0.02736857,0.27701166,0.28250514,0.0,0.01393819,0.27701166,0.28250514,0.0,0.01393819,0.26816718,0.27132027,0.0,0.0178
+[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])N([H])C1=O,0.17068368,0.20407565,0.0012671,0.03408051,0.16182225,0.19409258,0.00061094,0.0140474,0.16182225,0.19409258,0.00061094,0.0140474,0.17386106,0.20608287,0.0006,0.018
+[H]OC([H])(C([H])([H])[H])C1([H])N([H])C1(C([H])([H])[H])C([H])([H])[H],0.25358969,0.26549416,0.00659056,0.01421069,0.26187872,0.27505975,0.00409306,0.007968,0.26187872,0.27505975,0.00409306,0.007968,0.25626775,0.26649876,0.0061,0.0087
+[H]C1([H])OC2([H])C([H])([H])C([H])(OC1([H])[H])C2([H])[H],0.26692362,0.27639509,0.00267468,0.00554621,0.26762736,0.27861376,0.00473015,0.00525191,0.26762736,0.27861376,0.00473015,0.00525191,0.27550234,0.28214295,0.0032,0.0051
+[H]C([H])([H])C(C#N)(C([H])([H])[H])C1([H])C([H])([H])C1([H])[H],0.31534878,0.31727246,0.002219,0.009605,0.28684523,0.29962696,0.00010878,0.00291988,0.28684523,0.29962696,0.00010878,0.00291988,0.28340712,0.29496846,0.0,0.0041
+[H]N1C([H])([H])C1([H])C1([H])C([H])([H])C1([H])C#N,0.25395629,0.27697953,0.01235704,0.01145452,0.24727894,0.25324633,0.0094578,0.0327723,0.24727894,0.25324633,0.0094578,0.0327723,0.25238702,0.25959356,0.0097,0.0028
+[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]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(=O)C([H])([H])C(=O)N(C([H])([H])[H])C([H])([H])[H],0.16473601,0.21626223,0.00017218,0.00028308,0.15851062,0.21225333,0.00011253,0.00138948,0.15851062,0.21225333,0.00011253,0.00138948,0.15911355,0.21344376,0.0002,0.0003
+[H]C([H])([H])C12C([H])([H])C3([H])N(C3([H])[H])C1([H])C2([H])[H],0.25722272,0.26537959,0.00965326,0.00660357,0.26540687,0.26998884,0.00753036,0.00393344,0.26540687,0.26998884,0.00753036,0.00393344,0.26709042,0.27169879,0.0085,0.0057
+[H]C(=O)C([H])([H])OC(=O)C#N,0.162655,0.2010706,6.116e-05,4e-08,0.1577177,0.18907169,2.45e-05,1.76e-05,0.1577177,0.18907169,2.45e-05,1.76e-05,0.15711072,0.19262526,0.0001,0.0
+[H]C#CC([H])(C#C[H])C([H])([H])C([H])([H])C([H])([H])[H],0.26847276,0.27232248,0.0008343,4.565e-05,0.24310787,0.24943449,0.00173604,6.164e-05,0.24310787,0.24943449,0.00173604,6.164e-05,0.23963133,0.24362598,0.0006,0.0
+[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]N=C1N([H])C(=O)N(C([H])([H])[H])C1([H])[H],0.23142402,0.23357133,0.14997504,0.00715814,0.22308445,0.22716671,0.00593354,0.10182202,0.22308445,0.22716671,0.00593354,0.10182202,0.22969798,0.23388741,0.0062,0.1467
+[H]c1nc(C([H])([H])[H])nc(=O)n1[H],0.15785407,0.18407209,0.00278984,0.06018962,0.15252535,0.18370829,0.0024053,0.00018827,0.15252535,0.18370829,0.0024053,0.00018827,0.16181095,0.19219897,0.0025,0.0543
+[H]OC12C([H])([H])C(C#N)(C1([H])[H])C2([H])[H],0.2715176,0.29420063,0.00299145,0.0006605,0.2672924,0.27833536,0.00036754,0.01288743,0.2672924,0.27833536,0.00036754,0.01288743,0.2669618,0.27133497,0.0,0.002
+[H]OC1([H])C2([H])OC([H])([H])C1(O[H])C2([H])[H],0.24166654,0.26702549,0.00319021,0.0007169,0.24987305,0.27721915,0.00096696,0.00337918,0.24987305,0.27721915,0.00096696,0.00337918,0.24661002,0.26962245,0.002,0.0021
+[H]C([H])([H])C([H])([H])C1([H])OC1(C([H])([H])[H])C([H])([H])C([H])([H])[H],0.28060366,0.29893367,0.01705199,0.0197604,0.29707886,0.30224409,0.00738997,0.01354496,0.29707886,0.30224409,0.00738997,0.01354496,0.29890064,0.30684584,0.0138,0.011
+[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(C([H])([H])C2([H])[H])C2([H])OC12[H],0.2875391,0.29719673,0.02852895,0.00771888,0.30332554,0.30589395,0.01191221,0.00379729,0.30332554,0.30589395,0.01191221,0.00379729,0.2967067,0.30394265,0.0093,0.0054
+[H]C(=O)C([H])(C#CC([H])([H])[H])N([H])C([H])([H])[H],0.16002093,0.21751438,0.00182525,0.00026496,0.14632411,0.18471587,0.00228644,0.00426945,0.14632411,0.18471587,0.00228644,0.00426945,0.15300582,0.20473784,0.002,0.001
+[H]Oc1nn([H])c(N([H])[H])c1O[H],0.20729786,0.22009415,0.01219357,0.13974794,0.2138059,0.22384214,0.03636307,0.14009584,0.2138059,0.22384214,0.03636307,0.14009584,0.20257698,0.22022768,0.0067,0.0955
+[H]OC([H])([H])C([H])([H])N1C(=O)C([H])([H])C1([H])[H],0.2284674,0.25365081,0.00052171,0.16095344,0.2219678,0.26003242,0.00086074,0.12030346,0.2219678,0.26003242,0.00086074,0.12030346,0.22223787,0.25776344,0.0005,0.1039
+[H]C#CC([H])(C([H])=O)N([H])C([H])=O,0.1702464,0.2154018,0.00133214,0.00083713,0.16322788,0.19702661,0.00254451,0.0008678,0.16322788,0.19702661,0.00254451,0.0008678,0.16412616,0.20991215,0.0015,0.0009
+[H]OC([H])([H])C1([H])OC([H])([H])C([H])([H])C1([H])C([H])([H])[H],0.26469149,0.28723217,0.02412119,0.0030229,0.2766284,0.29255592,0.01949096,0.00796719,0.2766284,0.29255592,0.01949096,0.00796719,0.27412057,0.28589138,0.0197,0.0029
+[H]N1C(=O)C2([H])C([H])([H])C2([H])C1=O,0.18861917,0.210696,0.00163365,0.0025677,0.1795369,0.20209085,0.00172291,0.00211758,0.1795369,0.20209085,0.00172291,0.00211758,0.18711654,0.2056676,0.0015,0.0015
+[H]C#Cc1oc([H])c([H])c1[H],0.20821662,0.224553,0.40374351,-3e-08,0.19435664,0.20283533,0.36983226,3.145e-05,0.19435664,0.20283533,0.36983226,3.145e-05,0.19021818,0.20212129,0.3586,0.0
+[H]C1([H])OC2([H])C([H])([H])C2([H])C1=O,0.16354686,0.2170628,0.00072147,0.01565098,0.15896056,0.20528503,0.00077085,0.01510811,0.15896056,0.20528503,0.00077085,0.01510811,0.16132219,0.22133751,0.0004,0.0176
+[H]OC12C([H])([H])C([H])(C1([H])[H])C1([H])OC12[H],0.26410251,0.27657027,0.00547885,0.01653557,0.27969002,0.28787016,0.0028518,0.01145655,0.27969002,0.28787016,0.0028518,0.01145655,0.26448857,0.28786482,0.0039,0.0132
+[H]C1([H])OC(=O)C12C([H])([H])C([H])([H])C2([H])[H],0.22098773,0.28139271,0.00062619,0.05622152,0.21435453,0.28382556,0.00122365,0.00206221,0.21435453,0.28382556,0.00122365,0.00206221,0.21479613,0.28998893,0.0007,0.058
+[H]C#Cc1c([H])c(O[H])n([H])c1[H],0.20855093,0.21118569,5.063e-05,0.11048055,0.20123275,0.2096754,0.12198553,3.85e-05,0.20123275,0.2096754,0.12198553,3.85e-05,0.20086814,0.20104086,0.1566,0.0004
+[H]c1c([H])c(N([H])[H])c([H])c([H])c1N([H])[H],0.15660092,0.2063976,0.04833207,0.00492823,0.1597985,0.20217403,0.05621459,0.2448386,0.1597985,0.20217403,0.05621459,0.2448386,0.16027483,0.19609808,0.054,0.1665
+[H]OC1([H])C([H])([H])C([H])=C([H])C1([H])[H],0.2735749,0.28011238,0.0001178,0.28290762,0.24779193,0.26808739,0.00792706,0.24311275,0.24779193,0.26808739,0.00792706,0.24311275,0.26021095,0.27117695,0.2329,0.0012
+[H]ON=C(C([H])([H])C([H])=O)C([H])([H])C([H])([H])[H],0.15869241,0.22124252,0.0038912,0.00466883,0.15226289,0.20383063,0.00500578,0.0029147,0.15226289,0.20383063,0.00500578,0.0029147,0.15381798,0.2165307,0.0028,0.0028
+[H]C1([H])C([H])([H])C2([H])C3([H])C4([H])C1([H])C4([H])C23[H],0.23098399,0.23743731,0.00023015,1e-08,0.23912011,0.25072841,0.00030381,3e-08,0.23912011,0.25072841,0.00030381,3e-08,0.23497886,0.23986652,0.0002,0.0
+[H]N1C(=O)C2([H])C([H])(OC([H])([H])[H])C12[H],0.20362166,0.2386782,0.00678491,0.0300211,0.19982873,0.23908682,0.00486898,0.00441217,0.19982873,0.23908682,0.00486898,0.00441217,0.20051902,0.24147614,0.0043,0.0104
+[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])C#CC1([H])OC1(C([H])([H])[H])C([H])([H])[H],0.25047446,0.26298456,0.03553976,0.03449896,0.2266942,0.24104091,0.01536781,0.00069521,0.2266942,0.24104091,0.01536781,0.00069521,0.22476622,0.23884857,0.0136,0.0029
+[H]C([H])([H])C12C([H])([H])C3([H])C([H])([H])C1(C([H])([H])[H])C32[H],0.26300248,0.27244485,0.01837119,0.00651927,0.27895688,0.28989111,0.00941839,0.01717337,0.27895688,0.28989111,0.00941839,0.01717337,0.26851997,0.27759338,0.0085,0.0127
+[H]C#CC([H])(C#CC([H])([H])[H])C([H])([H])C([H])([H])[H],0.26801415,0.27129034,0.00071857,3.601e-05,0.2393061,0.24655529,0.00087017,0.00105233,0.2393061,0.24655529,0.00087017,0.00105233,0.23925281,0.24272562,0.0005,0.0
+[H]C#CC1([H])C(=O)C([H])([H])OC1([H])[H],0.1585997,0.22976112,0.00098787,0.00425775,0.15246327,0.20605589,0.00152093,0.00318012,0.15246327,0.20605589,0.00152093,0.00318012,0.15495721,0.22447223,0.0012,0.0011
+[H]OC1([H])C([H])([H])OC([H])([H])C1(C([H])([H])[H])C([H])([H])[H],0.26546889,0.2717092,0.0219919,0.00877576,0.2712765,0.28406248,0.02411652,0.00148076,0.2712765,0.28406248,0.02411652,0.00148076,0.26835827,0.27682532,0.01,0.0217
+[H]C([H])([H])C1([H])C2([H])C([H])([H])C1([H])C2([H])[H],0.32971869,0.34205269,0.05320272,0.01025839,0.338167,0.35125501,0.06688028,0.04780747,0.338167,0.35125501,0.06688028,0.04780747,0.32553287,0.34059275,0.0474,0.0374
+[H]N([H])C([H])([H])C([H])(C#N)OC([H])([H])[H],0.25710217,0.27910251,0.017409,0.00201158,0.24280049,0.25885827,0.01994547,0.00315327,0.24280049,0.25885827,0.01994547,0.00315327,0.25024821,0.27300706,0.0151,0.0012
+[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]N=C1C(=O)C([H])(C([H])([H])[H])C([H])([H])N1[H],0.14014988,0.18626417,0.00013298,0.079351,0.1340569,0.17507898,0.00019808,0.04790186,0.1340569,0.17507898,0.00019808,0.04790186,0.13664134,0.18417292,0.0001,0.0657
+[H]C1=C(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])OC1([H])[H],0.23670757,0.26044176,0.10813355,0.01968232,0.22290233,0.26570833,0.11575676,0.02303881,0.22290233,0.26570833,0.11575676,0.02303881,0.23660318,0.25835511,0.2043,0.0138
+[H]N1C(=O)C([H])([H])C(=O)C([H])([H])C1([H])[H],0.16394604,0.21253403,0.0005033,0.00247689,0.15988638,0.2070756,0.00055107,0.00973802,0.15988638,0.2070756,0.00055107,0.00973802,0.16160883,0.21055526,0.0002,0.0011
+[H]N1C(=O)N([H])C([H])([H])C([H])([H])C1([H])[H],0.24414594,0.25186897,0.01068299,0.00053693,0.2445764,0.25647678,0.00248169,0.00345509,0.2445764,0.25647678,0.00248169,0.00345509,0.24496365,0.25070757,0.0053,0.001
+[H]Oc1nc(C([H])([H])[H])n([H])c1[H],0.21645458,0.21711702,0.00081527,0.14227362,0.21802854,0.22304587,0.15730119,0.00041215,0.21802854,0.22304587,0.15730119,0.00041215,0.21113222,0.21811092,0.0006,0.1758
+[H]OC1([H])C(=O)C([H])([H])C12OC2([H])[H],0.15451067,0.21296648,0.00032717,0.00619166,0.14899965,0.19419465,0.00033901,0.00416045,0.14899965,0.19419465,0.00033901,0.00416045,0.15185189,0.2153584,0.0002,0.0057
+[H]N=C([H])N([H])c1c([H])noc1[H],0.20528742,0.2229245,0.03533138,7.21e-05,0.20032852,0.22145545,0.03270407,0.23639809,0.20032852,0.22145545,0.03270407,0.23639809,0.20350306,0.22048125,0.0341,0.0
+[H]OC1([H])C([H])([H])C([H])([H])C([H])(OC([H])([H])[H])C1([H])[H],0.26520481,0.26805284,0.00362049,0.0262029,0.27442607,0.27812904,0.01172023,0.01201971,0.27442607,0.27812904,0.01172023,0.01201971,0.26542935,0.27550234,0.003,0.0237
+[H]N([H])C(=O)C([H])(OC([H])([H])C([H])([H])[H])C([H])([H])[H],0.21547648,0.26712676,0.00027847,0.0159856,0.21289285,0.27292687,0.0008316,0.0065247,0.21289285,0.27292687,0.0008316,0.0065247,0.21298072,0.27668567,0.0003,0.0117
+[H]OC([H])(C(=O)N([H])C([H])=O)C([H])([H])[H],0.17726938,0.21054942,0.00149113,0.00017657,0.16814146,0.20318067,0.00141955,1.9e-05,0.16814146,0.20318067,0.00141955,1.9e-05,0.17185822,0.20471212,0.0015,0.0001
+[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]OC([H])([H])C([H])([H])OC([H])=NC([H])([H])[H],0.22563281,0.26530355,0.00079337,0.33151259,0.21644237,0.26605314,0.00124562,0.32752505,0.21644237,0.26605314,0.00124562,0.32752505,0.2163543,0.25971483,0.0005,0.3241
+[H]OC1([H])C([H])([H])OC1(C([H])=O)C([H])([H])[H],0.15598672,0.22998144,0.00058966,0.00278379,0.14997981,0.20533416,0.00073881,0.00391606,0.14997981,0.20533416,0.00073881,0.00391606,0.15184086,0.22622517,0.0003,0.0037
+[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]N1C(=O)C(=O)N([H])C([H])([H])C1([H])[H],0.16465073,0.2149948,0.00016393,0.00269839,0.15714502,0.18869256,0.00058396,0.0005317,0.15714502,0.18869256,0.00058396,0.0005317,0.16117519,0.19147868,0.0002,0.0005
+[H]C([H])([H])C1([H])C2([H])C(=O)OC21C([H])([H])[H],0.2216959,0.24125297,0.00137655,0.00441961,0.21457685,0.23851402,0.00179893,0.00464209,0.21457685,0.23851402,0.00179893,0.00464209,0.21607501,0.24320336,0.0012,0.0038
+[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]OC(C([H])=O)(C([H])=O)C([H])=O,0.15039593,0.1568726,0.00200601,0.00930474,0.14222647,0.14802098,0.00452376,0.0088286,0.14222647,0.14802098,0.00452376,0.0088286,0.14560083,0.15224878,0.0014,0.0049
+[H]OC1([H])C([H])([H])C([H])([H])C([H])([H])N2C([H])([H])C21[H],0.24492121,0.25838687,0.01407755,0.00310529,0.24795138,0.26298189,0.02779509,0.00885322,0.24795138,0.26298189,0.02779509,0.00885322,0.25237232,0.26376461,0.0132,0.0076
+[H]N1C2([H])C1([H])C1(C([H])([H])[H])C([H])([H])C2([H])C1([H])[H],0.23636392,0.26673852,0.00356687,0.04585234,0.25159055,0.28111184,0.00438465,0.01607307,0.25159055,0.28111184,0.00438465,0.01607307,0.23940348,0.27507973,0.0024,0.0399
+[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]OC1([H])C([H])([H])C2([H])OC1([H])C2([H])O[H],0.24095396,0.26862855,0.00553615,0.00339499,0.24911513,0.28153797,0.00180553,0.00084163,0.24911513,0.28153797,0.00180553,0.00084163,0.24899873,0.27137907,0.0021,0.0044
+[H]C([H])([H])C1([H])C(=O)C([H])([H])C12OC2([H])[H],0.15743585,0.2345357,9.758e-05,0.00152296,0.15327936,0.21707614,0.00013168,0.00078966,0.15327936,0.21707614,0.00013168,0.00078966,0.15438392,0.24034426,0.0001,0.0012
+[H]OC([H])([H])C#CC1([H])N([H])C1([H])[H],0.24807445,0.24990675,0.02856945,0.16502572,0.22650711,0.22905656,0.0017595,0.12047866,0.22650711,0.22905656,0.0017595,0.12047866,0.22564821,0.2302529,0.0005,0.0944
+[H]C([H])([H])C([H])([H])C12OC1([H])C1([H])C([H])([H])C12[H],0.25114734,0.26228534,5.967e-05,0.00452436,0.2549419,0.27074516,0.00418673,0.00645694,0.2549419,0.27074516,0.00418673,0.00645694,0.25167408,0.2658336,0.0003,0.0064
+[H]C#CC1([H])C2([H])N3C([H])(C2([H])[H])C31[H],0.25777525,0.26408266,0.00375345,0.00644682,0.24089541,0.25343363,3.473e-05,0.00764359,0.24089541,0.25343363,3.473e-05,0.00764359,0.23575795,0.24686359,0.0,0.0076
+[H]C#CC([H])([H])C([H])([H])C([H])([H])N([H])C([H])=O,0.21696442,0.25934029,0.00082289,0.07026962,0.21315877,0.24959282,0.00114974,5.01e-05,0.21315877,0.24959282,0.00114974,5.01e-05,0.21171654,0.24289834,0.001,0.0
+[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([H])([H])C1([H])C2([H])N3C([H])([H])C1([H])C32[H],0.25699223,0.26770164,0.00390093,0.00859391,0.27411724,0.28479944,0.00273244,0.01503337,0.27411724,0.28479944,0.00273244,0.01503337,0.26759756,0.27648722,0.006,0.0124
+[H]OC12C([H])([H])C3=C([H])C([H])([H])C1([H])C32[H],0.17034218,0.19419176,0.05814801,0.00137103,0.16070919,0.1873233,0.06054778,0.00088751,0.16070919,0.1873233,0.06054778,0.00088751,0.15913928,0.19863745,0.066,0.0003
+[H]C#CC([H])([H])C(=O)C([H])([H])C([H])=O,0.16080953,0.17033335,0.00304858,0.00074474,0.15473526,0.16560362,0.00456756,0.0009687,0.15473526,0.16560362,0.00456756,0.0009687,0.15598619,0.16602243,0.0019,0.0007
+[H]c1nonc1N([H])[H],0.20475178,0.22951547,0.0653779,9.207e-05,0.20411826,0.21943479,0.0539241,0.00045637,0.20411826,0.21943479,0.0539241,0.00045637,0.20916981,0.22285526,0.0687,0.0007
+[H]OC1([H])C([H])([H])C([H])([H])C2([H])C([H])([H])OC12[H],0.25217739,0.27306994,0.00041102,0.02256638,0.26572325,0.28064535,0.00106348,0.01879022,0.26572325,0.28064535,0.00106348,0.01879022,0.26015215,0.2845978,0.0009,0.0248
+[H]C(=O)C1=C([H])C2([H])OC1([H])C2([H])[H],0.13845314,0.16205672,0.00048385,0.01416991,0.12841058,0.15371365,0.00023168,0.00840223,0.12841058,0.15371365,0.00023168,0.00840223,0.13749025,0.17353399,0.0003,0.0236
+[H]Oc1nc(C([H])([H])O[H])oc1[H],0.21440524,0.25102119,0.13409029,8.955e-05,0.21180223,0.24493493,0.14108559,0.01533506,0.21180223,0.24493493,0.14108559,0.01533506,0.21365323,0.24494895,0.1523,0.0001
+[H]N=C([H])OC([H])([H])C1(O[H])C([H])([H])C1([H])[H],0.25147323,0.26612731,0.00323222,0.0064779,0.21945894,0.24223875,0.00345277,0.00293699,0.21945894,0.24223875,0.00345277,0.00293699,0.24421764,0.25218857,0.0013,0.0046
+[H]OC1([H])C(C([H])([H])[H])=C([H])C(=O)C1([H])[H],0.14618888,0.23230898,0.00022172,0.02643805,0.13988768,0.20578899,0.00017861,0.00202668,0.13988768,0.20578899,0.00017861,0.00202668,0.14832028,0.22712186,0.0003,0.3294
+[H]OC([H])([H])C1(O[H])C([H])([H])OC1([H])[H],0.26042359,0.27315965,0.0017549,0.00288673,0.26593183,0.27910157,0.00298156,0.01241687,0.26593183,0.27910157,0.00298156,0.01241687,0.26524193,0.27134232,0.0013,0.0006
+[H]C([H])([H])C1([H])C2([H])N3C([H])(C2([H])[H])C31[H],0.25784145,0.277678,0.02020563,0.01766059,0.2745954,0.29375156,0.01601872,0.00756339,0.2745954,0.29375156,0.01601872,0.00756339,0.26849792,0.2860788,0.019,0.0156
+[H]C([H])([H])C([H])([H])C1([H])C2([H])C([H])([H])C([H])(C([H])([H])[H])C12[H],0.27376268,0.28790337,0.0092567,0.0471912,0.2816494,0.29938725,0.00381009,0.00566398,0.2816494,0.29938725,0.00381009,0.00566398,0.27390007,0.28980518,0.0051,0.036
+[H]c1nc(C([H])([H])[H])nc(=O)o1,0.15810016,0.19274583,0.0030624,0.08073808,0.15119181,0.18184167,0.00251447,5.1e-07,0.15119181,0.18184167,0.00251447,5.1e-07,0.15948105,0.19679999,0.0024,0.0001
+[H]C([H])([H])N1C([H])([H])C1([H])C([H])([H])OC([H])([H])C([H])([H])[H],0.25751847,0.26984212,0.02265168,0.03711498,0.26018677,0.27905348,0.01179714,0.07223379,0.26018677,0.27905348,0.01179714,0.07223379,0.26377196,0.27685104,0.0152,0.0338
+[H]OC([H])([H])C([H])(N([H])C([H])=O)C([H])([H])C([H])([H])[H],0.21619983,0.26439334,0.00056181,0.20182419,0.21272064,0.27191912,0.0008886,0.1125841,0.21272064,0.27191912,0.0008886,0.1125841,0.21136374,0.26833622,0.0008,0.0004
+[H]OC1([H])C2([H])OC1([H])C2([H])O[H],0.243937,0.26712889,0.01159413,0.00866356,0.26039859,0.27451624,0.00397068,0.0036869,0.26039859,0.27451624,0.00397068,0.0036869,0.25331677,0.26953425,0.0047,0.0073
+[H]C#CC1(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H],0.2644798,0.27599536,6.595e-05,0.01724412,0.24448542,0.25545315,2.227e-05,0.00978363,0.24448542,0.25545315,2.227e-05,0.00978363,0.2382863,0.24770515,0.0,0.0087
+[H]OC1([H])C2([H])C([H])=C([H])C1([H])N2C([H])([H])[H],0.17575625,0.21791481,0.00053772,0.01019025,0.16450474,0.22875929,0.00077917,0.00875775,0.16450474,0.22875929,0.00077917,0.00875775,0.18031057,0.22864695,0.0007,0.0061
+[H]c1c([H])n([H])c(=O)n([H])c1=O,0.18347442,0.20163063,9.68e-06,0.18855826,0.17705478,0.20080231,9.197e-05,0.14002227,0.17705478,0.20080231,9.197e-05,0.14002227,0.18774128,0.20050064,0.0,0.1797
+[H]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]C1([H])OC2([H])C([H])([H])C3([H])C([H])([H])C3([H])C12[H],0.2646977,0.27490675,0.00764885,0.03815717,0.27710432,0.29346675,0.01184213,0.01355547,0.27710432,0.29346675,0.01184213,0.01355547,0.27456891,0.28919147,0.0038,0.0306
+[H]C1=C([H])C2([H])OC1([H])OC2([H])[H],0.21982472,0.23399333,0.03643285,0.01375424,0.21752153,0.23024603,0.02949267,0.01516484,0.21752153,0.23024603,0.02949267,0.01516484,0.22790462,0.23856927,0.0463,0.0254
+[H]C([H])([H])C12C([H])([H])C([H])([H])C1([H])C1([H])OC12[H],0.26355535,0.27448712,0.00203421,0.01438591,0.28157414,0.28905758,0.00362776,0.0104124,0.28157414,0.28905758,0.00362776,0.0104124,0.27667832,0.27853049,0.0002,0.0187
+[H]OC1([H])C([H])([H])C([H])(N([H])C([H])=O)C1([H])[H],0.21563287,0.25621773,0.00086515,0.0026374,0.21217602,0.26581141,0.00124786,0.00037432,0.21217602,0.26581141,0.00124786,0.00037432,0.21067653,0.25539679,0.0011,0.0026
+[H]C1([H])N2C3([H])C([H])(C#N)C2([H])C13[H],0.2556641,0.2705798,0.0038544,0.00079048,0.24870047,0.2623513,0.00022262,0.00491766,0.24870047,0.2623513,0.00022262,0.00491766,0.26726682,0.26998259,0.0062,0.0007
+[H]N1C(=O)C([H])([H])C([H])([H])C2([H])C([H])([H])C12[H],0.21192051,0.25566618,0.00075406,0.08612038,0.20781942,0.26463583,0.00083354,0.15562629,0.20781942,0.26463583,0.00083354,0.15562629,0.20899709,0.260086,0.0005,0.0014
+[H]N([H])c1nnn(C([H])([H])[H])c1N([H])[H],0.21466769,0.21956487,0.09788676,0.00546334,0.20912278,0.22374489,0.03567587,0.09095267,0.20912278,0.22374489,0.03567587,0.09095267,0.21184149,0.21519302,0.0636,0.0071
+[H]OC1([H])C([H])=C([H])C([H])(C([H])([H])[H])C1([H])[H],0.24957023,0.27611279,0.0405193,0.3027797,0.23477865,0.26326334,0.02678115,0.25491218,0.23477865,0.26326334,0.02678115,0.25491218,0.24678274,0.26193449,0.1092,0.2004
+[H]OC1(C([H])([H])[H])C([H])([H])C2(C([H])([H])[H])OC12[H],0.25904455,0.26910574,0.0081887,0.00135703,0.27276254,0.28333763,0.00287904,0.0075766,0.27276254,0.28333763,0.00287904,0.0075766,0.26331259,0.28155863,0.0065,0.0027
+[H]OC([H])(C([H])([H])[H])C([H])(OC([H])([H])[H])C([H])([H])C([H])([H])[H],0.26734428,0.28946566,0.00960129,0.0021675,0.27520202,0.29701293,0.01195666,0.00283186,0.27520202,0.29701293,0.01195666,0.00283186,0.27375307,0.29283332,0.0104,0.002
+[H]C([H])([H])C([H])([H])C12C([H])([H])N3C([H])(C1([H])[H])C32[H],0.24954298,0.27198283,0.00432314,0.01725601,0.26062419,0.28808495,0.00163944,0.01838668,0.26062419,0.28808495,0.00163944,0.01838668,0.26145675,0.27894208,0.0052,0.0198
+[H]C([H])([H])C1(C([H])([H])[H])C2([H])C([H])([H])C([H])([H])C21[H],0.27961105,0.2886055,0.02217861,0.01717023,0.28851639,0.29720053,0.00845571,0.018631,0.28851639,0.29720053,0.00845571,0.018631,0.28055905,0.2888497,0.0098,0.0138
+[H]N1C([H])(C([H])([H])[H])C1([H])C1(C([H])([H])[H])N([H])C1([H])[H],0.25241939,0.25644431,0.01942794,0.00660793,0.2587548,0.26592906,0.02304504,0.00010228,0.2587548,0.26592906,0.02304504,0.00010228,0.25404809,0.25694393,0.0139,0.0042
+[H]N1C([H])([H])C1([H])C1([H])N2C([H])([H])C2([H])C1([H])[H],0.25480843,0.25846179,0.00294029,0.00399115,0.26098797,0.27021879,0.00177761,0.01050588,0.26098797,0.27021879,0.00177761,0.01050588,0.25538944,0.26826273,0.0034,0.0045
+[H]C1=C([H])C2(OC2([H])[H])C([H])(C([H])([H])[H])C1([H])[H],0.24160025,0.2589559,0.03005706,0.30375728,0.23232157,0.24675631,0.01870654,0.27340767,0.23232157,0.24675631,0.01870654,0.27340767,0.24481298,0.25420611,0.2659,0.049
+[H]C([H])([H])C1([H])OC2([H])C1([H])C2(C([H])([H])[H])C([H])([H])[H],0.25524716,0.25977463,0.00871518,0.05244416,0.27013078,0.27802774,0.01429481,0.03787171,0.27013078,0.27802774,0.01429481,0.03787171,0.26291937,0.27272409,0.0077,0.0497
+[H]OC(C([H])=O)(C([H])([H])[H])C([H])([H])C#N,0.16212585,0.26305857,5.43e-05,0.01486153,0.1568957,0.22525236,0.00012085,0.01039042,0.1568957,0.22525236,0.00012085,0.01039042,0.15709969,0.24793667,0.0,0.0127
+[H]C([H])([H])C([H])(C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])C1([H])C([H])([H])[H],0.28536254,0.296886,0.00921478,0.00611472,0.29086861,0.30181922,0.00664177,0.00417345,0.29086861,0.30181922,0.00664177,0.00417345,0.28561943,0.29578062,0.009,0.0023
+[H]C#CC([H])([H])C#CC(=O)C([H])([H])[H],0.15417121,0.21831449,9.272e-05,0.00012343,0.14552098,0.18747794,5.511e-05,0.00017242,0.14552098,0.18747794,5.511e-05,0.00017242,0.15090008,0.18970369,0.0001,0.0002
+[H]C([H])([H])OC([H])([H])C1([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],0.26981088,0.2939689,0.04507447,0.03029091,0.28246085,0.30018012,0.06362289,0.01757553,0.28246085,0.30018012,0.06362289,0.01757553,0.27545824,0.29207261,0.0473,0.0282
+[H]C12OC1([H])C1([H])OC1([H])C2=O,0.13940794,0.2178251,1.105e-05,0.00366517,0.13186635,0.19852779,2.071e-05,0.00118236,0.13186635,0.19852779,2.071e-05,0.00118236,0.13722933,0.21800067,0.0,0.0015
+[H]C([H])([H])OC([H])(C([H])([H])C#N)C([H])([H])C([H])([H])[H],0.27229324,0.29678845,0.00724744,0.01793487,0.2631667,0.27109464,0.02914572,0.00271344,0.2631667,0.27109464,0.02914572,0.00271344,0.2739993,0.27743168,0.0209,0.0002
+[H]OC([H])([H])C([H])([H])n1nc([H])c([H])c1[H],0.23487067,0.26309924,0.1059227,0.05150422,0.24202351,0.25251021,0.13550138,0.00696707,0.24202351,0.25251021,0.13550138,0.00696707,0.23845167,0.25232454,0.1301,0.0794
+[H]OC([H])(c1onc([H])c1[H])C([H])([H])[H],0.23864791,0.24709186,0.14419712,0.00612995,0.23387755,0.23794439,0.0333953,0.01926303,0.23387755,0.23794439,0.0333953,0.01926303,0.23245051,0.24289467,0.1843,0.0068
+[H]OC([H])(C([H])=O)C1([H])N(C([H])([H])[H])C1([H])[H],0.1700911,0.21472971,0.00218809,0.07644526,0.1641126,0.1784189,0.00912712,0.03868525,0.1641126,0.1784189,0.00912712,0.03868525,0.16575048,0.21133067,0.0012,0.0602
+[H]C(=O)C([H])([H])C([H])([H])N1C([H])([H])C1([H])[H],0.16176844,0.25464749,0.00012716,0.00788656,0.15628252,0.20262725,7.217e-05,0.0018915,0.15628252,0.20262725,7.217e-05,0.0018915,0.15654478,0.24149084,0.0001,0.0027
+[H]C1=C([H])C([H])([H])C2(C1=O)C([H])([H])C2([H])[H],0.14797667,0.23133017,0.00016259,0.18246134,0.14273719,0.21986978,0.0001022,0.11902056,0.14273719,0.21986978,0.0001022,0.11902056,0.15019449,0.2276143,0.0002,0.2531
+[H]C1=C([H])C([H])([H])C2([H])C([H])([H])C([H])(C1([H])[H])C2([H])[H],0.26839254,0.29657963,0.00118,1e-08,0.26584891,0.27265439,0.0038927,0.31115312,0.26584891,0.27265439,0.0038927,0.31115312,0.25770832,0.26862287,0.0004,0.3345
+[H]C(=O)N1C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],0.20930385,0.24880751,0.00137822,0.25700101,0.20474773,0.25805531,0.00166626,0.17375861,0.20474773,0.25805531,0.00166626,0.17375861,0.20530746,0.25428696,0.0014,0.2135
+[H]C([H])([H])OC1(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])C([H])([H])[H],0.26426166,0.28628383,0.00200535,0.01882974,0.27666836,0.29442336,0.00308506,0.00750294,0.27666836,0.29442336,0.00308506,0.00750294,0.27446969,0.29460097,0.0015,0.0152
+[H]C([H])([H])C#CC1([H])C(=O)C([H])([H])C1([H])[H],0.16355757,0.24821697,0.00063857,0.02122454,0.15606127,0.20658045,0.00136715,0.00258198,0.15606127,0.20658045,0.00136715,0.00258198,0.15809927,0.22668454,0.0008,0.0015
+[H]C(=O)C([H])([H])c1c([H])c([H])c([H])n1[H],0.15897389,0.2038379,0.00982849,0.10820846,0.14842745,0.17335764,0.03111139,0.04115951,0.14842745,0.17335764,0.03111139,0.04115951,0.15310136,0.18838439,0.0131,0.0816
+[H]OC1([H])C([H])([H])C([H])([H])C([H])([H])C1([H])C#N,0.28262886,0.29469567,0.00621002,0.00192439,0.26764191,0.27394253,0.00774835,0.00445794,0.26764191,0.27394253,0.00774835,0.00445794,0.27682532,0.2789972,0.0024,0.0049
+[H]N=C(OC1([H])C([H])([H])C1([H])[H])C([H])([H])[H],0.24940169,0.28525,0.0086707,0.12234287,0.24051942,0.28368077,0.00841899,0.08386586,0.24051942,0.28368077,0.00841899,0.08386586,0.24217438,0.28532176,0.0067,0.1074
+[H]N([H])C(C#N)(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H],0.25844839,0.29687971,0.02187678,0.00313303,0.26012302,0.26765333,0.02114613,0.0010817,0.26012302,0.26765333,0.02114613,0.0010817,0.25602888,0.27712666,0.0192,0.0002
+[H]C1([H])OC12C([H])([H])C1([H])C([H])([H])C12[H],0.28260868,0.30032752,0.00046076,0.00305878,0.28978651,0.3025104,0.00053888,0.0072971,0.28978651,0.3025104,0.00053888,0.0072971,0.28975373,0.29621426,0.0003,0.0029
+[H]C(=O)c1nn([H])c(=O)n1[H],0.14487152,0.17108858,0.00013925,0.17793627,0.13600509,0.16166807,6.512e-05,0.14280452,0.13600509,0.16166807,6.512e-05,0.14280452,0.13910722,0.16926739,0.0002,0.16
+[H]C([H])([H])C1([H])C2([H])C([H])([H])C([H])([H])C1(C([H])([H])[H])C2([H])[H],0.29959236,0.31221146,0.00660711,0.0529395,0.31030782,0.32106651,0.00615841,0.03209917,0.31030782,0.32106651,0.00615841,0.03209917,0.30179648,0.31312998,0.0071,0.0358
+[H]C(=O)C12C([H])([H])C([H])(C1([H])[H])C2([H])C([H])([H])[H],0.15439362,0.2764648,2.152e-05,0.07567326,0.14873306,0.25879941,3.004e-05,0.00456165,0.14873306,0.25879941,3.004e-05,0.00456165,0.15006587,0.26931743,0.0,0.0178
+[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([H])C2([H])N([H])C1([H])C2([H])O[H],0.25865524,0.26627732,0.03239499,0.02653575,0.27205512,0.28078465,0.01659231,0.01970352,0.27205512,0.28078465,0.01659231,0.01970352,0.26062254,0.26751671,0.0185,0.0218
+[H]C#Cc1nc(C([H])([H])[H])n([H])n1,0.23049134,0.23766074,0.00288916,0.23532429,0.21547623,0.21923506,0.00063381,0.00147344,0.21547623,0.21923506,0.00063381,0.00147344,0.21631388,0.21656377,0.1893,0.0001
+[H]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]C1([H])OC([H])(C2([H])C([H])([H])C2([H])[H])C1([H])[H],0.26356138,0.27288444,0.0049733,0.02112828,0.27961098,0.28680388,0.00691608,0.00906367,0.27961098,0.28680388,0.00691608,0.00906367,0.27142317,0.28421193,0.0045,0.0172
+[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]OC([H])([H])C([H])([H])C1(C([H])([H])O[H])OC1([H])[H],0.26783794,0.27676948,0.00665468,0.00150283,0.28002437,0.28976702,0.00256274,0.0002833,0.28002437,0.28976702,0.00256274,0.0002833,0.26632604,0.27784327,0.0041,0.0015
+[H]N([H])C1(C([H])([H])[H])C(=O)OC1([H])[H],0.22392915,0.2560955,0.00142494,0.01905219,0.215688,0.23272723,0.00270215,3.74e-05,0.215688,0.23272723,0.00270215,3.74e-05,0.21690922,0.24867901,0.0015,0.0072
+[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(C(=O)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H],0.21630879,0.25729427,0.0010398,2.172e-05,0.21410602,0.26875941,0.00150722,0.00922415,0.21410602,0.26875941,0.00150722,0.00922415,0.21491005,0.25814931,0.0011,0.0003
+[H]N1C2([H])C([H])([H])OC([H])(C([H])([H])C([H])([H])[H])C12[H],0.24616494,0.27113958,0.00704464,0.02735843,0.25584439,0.27811201,0.00469042,0.02321039,0.25584439,0.27811201,0.00469042,0.02321039,0.24729724,0.28199962,0.0051,0.0255
+[H]Oc1nnn([H])c1C([H])([H])O[H],0.21404963,0.23174485,0.11019513,0.01170065,0.21657259,0.21952599,0.10059262,0.05277844,0.21657259,0.21952599,0.10059262,0.05277844,0.21542822,0.22332933,0.1512,0.0141
+[H]N=c1nc([H])n([H])c(=O)n1[H],0.19977398,0.21096053,0.12168615,0.00060327,0.19248856,0.19883671,0.06697389,0.00041613,0.19248856,0.19883671,0.06697389,0.00041613,0.20000085,0.20576315,0.1174,0.0026
+[H]C(=O)C([H])([H])C1([H])C([H])(C([H])([H])[H])C1([H])C([H])([H])[H],0.16210113,0.27419855,0.00038008,0.02228294,0.15674598,0.23181188,0.00050682,0.00205815,0.15674598,0.23181188,0.00050682,0.00205815,0.15700047,0.2546765,0.0002,0.0021
+[H]C([H])([H])C([H])([H])C1([H])C([H])([H])C2([H])C([H])(C([H])([H])[H])C12[H],0.27317239,0.28970844,0.00817208,0.01276288,0.28033367,0.29785073,0.00382159,0.00031144,0.28033367,0.29785073,0.00382159,0.00031144,0.27330841,0.29096646,0.0047,0.0032
+[H]C1([H])C([H])([H])C2([H])OC2(C#N)C1([H])[H],0.26636679,0.28350397,0.03366306,0.00314897,0.25139728,0.26394478,0.01841592,0.00474184,0.25139728,0.26394478,0.01841592,0.00474184,0.25536739,0.27090868,0.0191,0.0165
+[H]C(=O)n1c([H])c([H])c(N([H])[H])c1[H],0.17093301,0.19207905,0.12187059,0.00071898,0.15525257,0.1851938,0.06033351,0.00081956,0.15525257,0.1851938,0.06033351,0.00081956,0.16606285,0.18819697,0.065,0.0008
+[H]C1([H])N2C1([H])C(=O)C21C([H])([H])C1([H])[H],0.16958812,0.21804823,0.00290586,0.07483423,0.1637854,0.2125946,0.0020214,0.04931509,0.1637854,0.2125946,0.0020214,0.04931509,0.16573946,0.22452735,0.0016,0.0655
+[H]C#CC12OC1([H])C(=O)C2([H])[H],0.16055178,0.2210451,0.00160028,0.04337689,0.15351302,0.20333244,0.00275899,0.05303215,0.15351302,0.20333244,0.00275899,0.05303215,0.15634265,0.21521875,0.0014,0.0674
+[H]C([H])([H])C([H])([H])C(C#N)(C([H])([H])[H])C([H])([H])[H],0.31683285,0.32963088,3.959e-05,0.00557043,0.2878998,0.30142366,2.88e-06,0.00483016,0.2878998,0.30142366,2.88e-06,0.00483016,0.28395469,0.2956814,0.0,0.0043
+[H]Oc1c([H])nn([H])c1N([H])[H],0.21131496,0.2180544,0.00015412,0.11567207,0.22004146,0.22153974,0.00700058,0.13746891,0.22004146,0.22153974,0.00700058,0.13746891,0.20525968,0.21877608,0.0001,0.1364
+[H]C(=O)C12OC1([H])C([H])=C([H])C2([H])[H],0.15475194,0.2111002,0.00018743,0.00862041,0.14944227,0.19934352,0.00020966,0.00504426,0.14944227,0.19934352,0.00020966,0.00504426,0.15055831,0.21538045,0.0002,0.003
+[H]C1([H])OC(=O)C1([H])C1([H])C([H])([H])C1([H])[H],0.22272544,0.28528621,0.00151055,0.06078635,0.2150914,0.27962412,0.0024343,0.00054693,0.2150914,0.27962412,0.0024343,0.00054693,0.21578469,0.29202116,0.0015,0.0116